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 2vbi_1_E DATA FIRST_RESID 2 DATA SEQUENCE TYTVGMYLAE RLVQIGLKHH FAVAGDYNLV LLDQLLLNKD MKQIYCCNEL DATA SEQUENCE NCGFSAEGYA RSNGAAAAVV TFSVGAISAM NALGGAYAEN LPVILISGAP DATA SEQUENCE NSNDQGTGHI LHHTIGKTDY SYQLEMARQV TCAAESITDA HSAPAKIDHV DATA SEQUENCE IRTALRERKP AYLDIACNIA SEPCVRPGPV SSLLSEPEID HTSLKAAVDA DATA SEQUENCE TVALLEKSAS PVMLLGSKLR AANALAATET LADKLQCAVT IMAAAKGFFP DATA SEQUENCE EDHAGFRGLY WGEVSNPGVQ ELVETSDALL CIAPVFNDYS TVGWSAWPKG DATA SEQUENCE PNVILAEPDR VTVDGRAYDG FTLRAFLQAL AEKAPARPAS AQKSSVPTCS DATA SEQUENCE LTATSDEAGL TNDEIVRHIN ALLTSNTTLV AETGDSWFNA MRMTLPRGAR DATA SEQUENCE VELEMQWGHI GWSVPSAFGN AMGSQDRQHV VMVGDGSFQL TAQEVAQMVR DATA SEQUENCE YELPVIIFLI NNRGYVIEIA IHDGPYNYIK NWDYAGLMEV FNAGEGHGLG DATA SEQUENCE LKATTPKELT EAIARAKANT RGPTLIECQI DRTDCTDMLV QWGRKVASTN DATA SEQUENCE ARKT 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.773 174.700 0.122 0.000 1.109 2 T CA 0.000 62.156 62.100 0.093 0.000 1.349 2 T CB 0.000 68.900 68.868 0.054 0.000 0.612 3 Y N 5.040 125.354 120.300 0.023 0.000 2.341 3 Y HA 0.582 5.133 4.550 0.000 0.000 0.340 3 Y C 0.846 176.768 175.900 0.037 0.000 0.997 3 Y CA 0.106 58.225 58.100 0.032 0.000 1.149 3 Y CB 1.196 39.679 38.460 0.039 0.000 1.171 3 Y HN 0.802 nan 8.280 nan 0.000 0.494 4 T N 0.777 115.168 114.554 -0.273 0.000 2.948 4 T HA 0.305 4.655 4.350 0.000 0.000 0.285 4 T C 0.947 175.562 174.700 -0.142 0.000 1.019 4 T CA -0.664 61.353 62.100 -0.138 0.000 1.013 4 T CB 1.181 69.981 68.868 -0.114 0.000 1.117 4 T HN 0.398 nan 8.240 nan 0.000 0.533 5 V N 1.660 121.543 119.914 -0.052 0.000 2.332 5 V HA -0.064 4.056 4.120 0.000 0.000 0.248 5 V C 2.906 178.989 176.094 -0.018 0.000 1.055 5 V CA 2.561 64.844 62.300 -0.029 0.000 1.038 5 V CB -1.493 30.304 31.823 -0.043 0.000 0.651 5 V HN 1.113 nan 8.190 nan 0.000 0.450 6 G N -0.894 107.870 108.800 -0.061 0.000 2.422 6 G HA2 -0.246 3.714 3.960 0.000 0.000 0.218 6 G HA3 -0.246 3.714 3.960 0.000 0.000 0.218 6 G C 1.584 176.420 174.900 -0.106 0.000 1.146 6 G CA 0.997 46.057 45.100 -0.066 0.000 0.769 6 G HN 0.460 nan 8.290 nan 0.000 0.547 7 M N -0.970 118.498 119.600 -0.219 0.000 2.229 7 M HA 0.030 4.510 4.480 0.000 0.000 0.264 7 M C 2.345 178.522 176.300 -0.204 0.000 1.063 7 M CA 0.999 56.093 55.300 -0.343 0.000 1.114 7 M CB -0.323 31.818 32.600 -0.765 0.000 1.387 7 M HN 0.309 nan 8.290 nan 0.000 0.420 8 Y N 1.343 121.517 120.300 -0.210 0.000 2.181 8 Y HA -0.251 4.299 4.550 0.000 0.000 0.288 8 Y C 2.158 178.065 175.900 0.011 0.000 1.146 8 Y CA 1.559 59.703 58.100 0.073 0.000 1.164 8 Y CB -0.267 38.269 38.460 0.127 0.000 0.982 8 Y HN 0.102 nan 8.280 nan 0.000 0.515 9 L N 0.660 121.999 121.223 0.194 0.000 2.042 9 L HA -0.118 4.222 4.340 0.000 0.000 0.210 9 L C 2.407 179.247 176.870 -0.050 0.000 1.076 9 L CA 2.206 57.092 54.840 0.077 0.000 0.749 9 L CB -1.309 40.765 42.059 0.025 0.000 0.893 9 L HN 0.257 nan 8.230 nan 0.000 0.432 10 A N -0.839 121.930 122.820 -0.085 0.000 1.877 10 A HA -0.270 4.050 4.320 0.000 0.000 0.216 10 A C 2.345 179.868 177.584 -0.101 0.000 1.186 10 A CA 1.809 53.769 52.037 -0.128 0.000 0.620 10 A CB -0.777 18.147 19.000 -0.126 0.000 0.822 10 A HN 0.611 nan 8.150 nan 0.000 0.443 11 E N -0.895 119.255 120.200 -0.084 0.000 2.150 11 E HA -0.182 4.168 4.350 0.000 0.000 0.193 11 E C 2.218 178.744 176.600 -0.123 0.000 0.985 11 E CA 0.649 57.001 56.400 -0.080 0.000 0.814 11 E CB 0.018 29.698 29.700 -0.035 0.000 0.752 11 E HN 0.315 nan 8.360 nan 0.000 0.466 12 R N 0.228 120.627 120.500 -0.169 0.000 2.075 12 R HA -0.067 4.273 4.340 0.000 0.000 0.232 12 R C 2.465 178.718 176.300 -0.079 0.000 1.126 12 R CA 0.726 56.740 56.100 -0.143 0.000 0.963 12 R CB -0.716 29.500 30.300 -0.140 0.000 0.858 12 R HN 0.321 nan 8.270 nan 0.000 0.435 13 L N 0.263 121.441 121.223 -0.075 0.000 2.042 13 L HA -0.165 4.176 4.340 0.000 0.000 0.210 13 L C 2.468 179.314 176.870 -0.040 0.000 1.076 13 L CA 1.046 55.852 54.840 -0.056 0.000 0.749 13 L CB -0.603 41.402 42.059 -0.091 0.000 0.893 13 L HN -0.059 nan 8.230 nan 0.000 0.432 14 V N -0.450 119.432 119.914 -0.053 0.000 2.343 14 V HA -0.316 3.804 4.120 0.000 0.000 0.247 14 V C 2.434 178.510 176.094 -0.030 0.000 1.051 14 V CA 1.715 63.991 62.300 -0.039 0.000 1.036 14 V CB -0.524 31.271 31.823 -0.046 0.000 0.654 14 V HN 0.507 nan 8.190 nan 0.000 0.451 15 Q N -0.732 119.042 119.800 -0.042 0.000 2.226 15 Q HA -0.113 4.227 4.340 0.000 0.000 0.204 15 Q C 2.205 178.192 176.000 -0.022 0.000 0.975 15 Q CA 1.367 57.147 55.803 -0.038 0.000 0.866 15 Q CB -0.191 28.514 28.738 -0.055 0.000 0.915 15 Q HN 0.615 nan 8.270 nan 0.000 0.440 16 I N -0.730 119.831 120.570 -0.015 0.000 2.361 16 I HA -0.170 4.000 4.170 0.000 0.000 0.251 16 I C 1.360 177.486 176.117 0.016 0.000 1.133 16 I CA 1.181 62.483 61.300 0.002 0.000 1.413 16 I CB -0.117 37.892 38.000 0.015 0.000 1.073 16 I HN 0.435 nan 8.210 nan 0.000 0.424 17 G N 0.404 109.216 108.800 0.020 0.000 2.159 17 G HA2 -0.158 3.802 3.960 0.000 0.000 0.170 17 G HA3 -0.158 3.802 3.960 0.000 0.000 0.170 17 G C -0.124 174.821 174.900 0.075 0.000 1.007 17 G CA -0.686 44.432 45.100 0.031 0.000 0.672 17 G HN 0.060 nan 8.290 nan 0.000 0.507 18 L N 0.722 122.000 121.223 0.091 0.000 2.416 18 L HA 0.476 4.817 4.340 0.000 0.000 0.272 18 L C 1.456 178.379 176.870 0.089 0.000 1.161 18 L CA 0.420 55.358 54.840 0.162 0.000 0.845 18 L CB 0.979 43.099 42.059 0.101 0.000 1.119 18 L HN 0.071 nan 8.230 nan 0.000 0.464 19 K N 1.958 122.448 120.400 0.149 0.000 2.374 19 K HA 0.258 4.578 4.320 0.000 0.000 0.202 19 K C -0.486 175.792 176.600 -0.537 0.000 1.040 19 K CA -0.011 56.200 56.287 -0.126 0.000 1.085 19 K CB 0.590 33.036 32.500 -0.089 0.000 0.873 19 K HN 0.614 nan 8.250 nan 0.000 0.539 20 H N -0.144 118.812 119.070 -0.190 0.000 2.996 20 H HA 0.317 4.873 4.556 0.000 0.000 0.368 20 H C -0.580 174.385 175.328 -0.606 0.000 1.185 20 H CA -0.929 54.793 56.048 -0.543 0.000 1.160 20 H CB 1.332 30.591 29.762 -0.838 0.000 1.820 20 H HN 0.059 nan 8.280 nan 0.000 0.547 21 H N 0.491 119.209 119.070 -0.587 0.000 2.895 21 H HA 0.473 5.029 4.556 0.000 0.000 0.373 21 H C -1.589 173.366 175.328 -0.622 0.000 1.174 21 H CA -0.995 54.765 56.048 -0.479 0.000 1.144 21 H CB 1.121 30.757 29.762 -0.210 0.000 1.793 21 H HN 0.355 nan 8.280 nan 0.000 0.551 22 F N 0.665 120.525 119.950 -0.149 0.000 2.458 22 F HA 0.722 5.249 4.527 0.000 0.000 0.330 22 F C 0.291 176.095 175.800 0.006 0.000 1.082 22 F CA -0.422 57.500 58.000 -0.129 0.000 0.995 22 F CB 2.119 41.076 39.000 -0.072 0.000 1.170 22 F HN 0.876 nan 8.300 nan 0.000 0.478 23 A N 1.323 124.271 122.820 0.212 0.000 2.574 23 A HA 0.829 5.149 4.320 0.000 0.000 0.297 23 A C -1.930 175.837 177.584 0.304 0.000 1.062 23 A CA -0.734 51.458 52.037 0.259 0.000 0.686 23 A CB 1.561 20.735 19.000 0.289 0.000 1.285 23 A HN 0.501 nan 8.150 nan 0.000 0.403 24 V N 1.402 121.446 119.914 0.217 0.000 2.483 24 V HA 0.660 4.780 4.120 0.000 0.000 0.297 24 V C 0.709 176.877 176.094 0.124 0.000 1.027 24 V CA -0.338 62.060 62.300 0.163 0.000 0.855 24 V CB 1.297 33.189 31.823 0.115 0.000 0.995 24 V HN 1.488 nan 8.190 nan 0.000 0.424 25 A N 3.490 126.353 122.820 0.072 0.000 2.498 25 A HA 0.749 5.069 4.320 0.000 0.000 0.239 25 A C 0.617 178.242 177.584 0.070 0.000 1.068 25 A CA 0.669 52.736 52.037 0.051 0.000 0.766 25 A CB 0.300 19.284 19.000 -0.027 0.000 1.003 25 A HN 1.401 nan 8.150 nan 0.000 0.497 26 G N 0.454 109.311 108.800 0.096 0.000 2.698 26 G HA2 0.465 4.425 3.960 0.000 0.000 0.293 26 G HA3 0.465 4.425 3.960 0.000 0.000 0.293 26 G C 0.076 175.042 174.900 0.110 0.000 1.437 26 G CA 0.233 45.410 45.100 0.127 0.000 0.852 26 G HN 0.674 nan 8.290 nan 0.000 0.499 27 D N -0.321 120.117 120.400 0.063 0.000 2.182 27 D HA -0.217 4.423 4.640 0.000 0.000 0.201 27 D C 1.266 177.572 176.300 0.009 0.000 0.986 27 D CA 1.389 55.374 54.000 -0.024 0.000 0.847 27 D CB -0.235 40.483 40.800 -0.136 0.000 0.942 27 D HN 0.363 nan 8.370 nan 0.000 0.467 28 Y N 1.029 121.418 120.300 0.147 0.000 2.574 28 Y HA -0.018 4.532 4.550 0.000 0.000 0.294 28 Y C 1.505 177.443 175.900 0.064 0.000 1.142 28 Y CA 1.203 59.356 58.100 0.088 0.000 1.314 28 Y CB -0.438 38.082 38.460 0.100 0.000 0.991 28 Y HN 0.271 nan 8.280 nan 0.000 0.555 29 N N -1.670 117.153 118.700 0.206 0.000 2.143 29 N HA 0.031 4.771 4.740 0.000 0.000 0.222 29 N C 0.875 176.443 175.510 0.098 0.000 1.264 29 N CA 0.162 53.296 53.050 0.140 0.000 0.897 29 N CB -0.867 37.706 38.487 0.143 0.000 1.092 29 N HN 0.247 nan 8.380 nan 0.000 0.516 30 L N 0.043 121.313 121.223 0.079 0.000 2.012 30 L HA -0.077 4.263 4.340 0.000 0.000 0.210 30 L C 1.955 178.852 176.870 0.045 0.000 1.073 30 L CA 1.203 56.074 54.840 0.053 0.000 0.748 30 L CB -0.542 41.533 42.059 0.028 0.000 0.891 30 L HN 0.010 nan 8.230 nan 0.000 0.431 31 V N 0.021 119.958 119.914 0.039 0.000 2.343 31 V HA -0.277 3.843 4.120 0.000 0.000 0.247 31 V C 2.410 178.519 176.094 0.024 0.000 1.051 31 V CA 1.652 63.968 62.300 0.026 0.000 1.036 31 V CB -0.421 31.414 31.823 0.021 0.000 0.654 31 V HN 0.331 nan 8.190 nan 0.000 0.451 32 L N -0.152 121.091 121.223 0.033 0.000 2.017 32 L HA -0.147 4.193 4.340 0.000 0.000 0.208 32 L C 2.216 179.104 176.870 0.031 0.000 1.073 32 L CA 1.891 56.744 54.840 0.022 0.000 0.745 32 L CB -0.586 41.489 42.059 0.026 0.000 0.894 32 L HN 0.206 nan 8.230 nan 0.000 0.432 33 L N -0.522 120.742 121.223 0.067 0.000 2.043 33 L HA -0.252 4.088 4.340 0.000 0.000 0.212 33 L C 2.303 179.224 176.870 0.086 0.000 1.075 33 L CA 1.461 56.365 54.840 0.108 0.000 0.752 33 L CB -1.026 41.116 42.059 0.140 0.000 0.891 33 L HN 0.326 nan 8.230 nan 0.000 0.432 34 D N -0.520 119.912 120.400 0.053 0.000 2.117 34 D HA -0.176 4.464 4.640 0.000 0.000 0.197 34 D C 2.385 178.693 176.300 0.014 0.000 0.987 34 D CA 0.985 55.006 54.000 0.035 0.000 0.829 34 D CB -0.158 40.654 40.800 0.020 0.000 0.961 34 D HN 0.276 nan 8.370 nan 0.000 0.460 35 Q N 0.270 120.066 119.800 -0.006 0.000 2.084 35 Q HA -0.051 4.289 4.340 0.000 0.000 0.202 35 Q C 2.659 178.630 176.000 -0.048 0.000 0.978 35 Q CA 0.592 56.369 55.803 -0.043 0.000 0.844 35 Q CB -0.643 28.056 28.738 -0.064 0.000 0.898 35 Q HN 0.382 nan 8.270 nan 0.000 0.426 36 L N -0.055 121.150 121.223 -0.030 0.000 2.083 36 L HA -0.145 4.195 4.340 0.000 0.000 0.209 36 L C 2.300 179.186 176.870 0.026 0.000 1.083 36 L CA 0.655 55.466 54.840 -0.048 0.000 0.752 36 L CB -0.428 41.573 42.059 -0.097 0.000 0.899 36 L HN 0.153 nan 8.230 nan 0.000 0.433 37 L N -0.579 120.681 121.223 0.061 0.000 2.275 37 L HA -0.181 4.159 4.340 0.000 0.000 0.215 37 L C 2.190 179.075 176.870 0.025 0.000 1.119 37 L CA 0.734 55.612 54.840 0.062 0.000 0.790 37 L CB -0.236 41.866 42.059 0.072 0.000 0.919 37 L HN 0.293 nan 8.230 nan 0.000 0.443 38 L N -0.760 120.465 121.223 0.003 0.000 2.465 38 L HA -0.058 4.283 4.340 0.000 0.000 0.224 38 L C 0.976 177.839 176.870 -0.010 0.000 1.145 38 L CA 0.150 54.986 54.840 -0.008 0.000 0.834 38 L CB -0.357 41.688 42.059 -0.024 0.000 0.944 38 L HN 0.250 nan 8.230 nan 0.000 0.451 39 N N 0.887 119.578 118.700 -0.015 0.000 2.437 39 N HA 0.030 4.770 4.740 0.000 0.000 0.243 39 N C 0.526 176.025 175.510 -0.017 0.000 1.041 39 N CA -0.063 52.976 53.050 -0.018 0.000 0.940 39 N CB 1.009 39.475 38.487 -0.035 0.000 1.133 39 N HN -0.076 nan 8.380 nan 0.000 0.506 40 K N 1.686 122.075 120.400 -0.017 0.000 2.525 40 K HA 0.025 4.345 4.320 0.000 0.000 0.192 40 K C 0.130 176.704 176.600 -0.043 0.000 1.029 40 K CA 0.342 56.613 56.287 -0.026 0.000 1.029 40 K CB 0.369 32.859 32.500 -0.016 0.000 0.814 40 K HN 0.511 nan 8.250 nan 0.000 0.503 41 D N 0.750 121.123 120.400 -0.044 0.000 2.355 41 D HA 0.018 4.659 4.640 0.000 0.000 0.218 41 D C 0.921 177.166 176.300 -0.092 0.000 1.004 41 D CA 0.447 54.413 54.000 -0.057 0.000 0.880 41 D CB 0.200 40.975 40.800 -0.043 0.000 0.911 41 D HN 0.341 nan 8.370 nan 0.000 0.528 42 M N -1.919 117.622 119.600 -0.099 0.000 2.618 42 M HA 0.464 4.944 4.480 0.000 0.000 0.281 42 M C -1.349 174.838 176.300 -0.187 0.000 1.267 42 M CA -0.989 54.211 55.300 -0.167 0.000 0.845 42 M CB 2.818 35.359 32.600 -0.098 0.000 1.732 42 M HN -0.482 nan 8.290 nan 0.000 0.461 43 K N 1.545 121.735 120.400 -0.349 0.000 2.182 43 K HA 0.382 4.702 4.320 0.000 0.000 0.262 43 K C -1.292 174.993 176.600 -0.524 0.000 0.957 43 K CA -0.624 55.460 56.287 -0.337 0.000 0.842 43 K CB 2.433 34.748 32.500 -0.309 0.000 1.099 43 K HN 0.733 nan 8.250 nan 0.000 0.438 44 Q N 3.719 123.188 119.800 -0.552 0.000 2.303 44 Q HA 0.340 4.680 4.340 0.000 0.000 0.257 44 Q C -0.858 174.568 176.000 -0.958 0.000 0.941 44 Q CA -0.595 54.645 55.803 -0.938 0.000 0.931 44 Q CB 0.593 29.022 28.738 -0.515 0.000 1.215 44 Q HN 0.630 nan 8.270 nan 0.000 0.437 45 I N 0.861 120.813 120.570 -1.030 0.000 2.693 45 I HA 0.546 4.716 4.170 0.000 0.000 0.303 45 I C -1.630 174.099 176.117 -0.648 0.000 1.025 45 I CA -0.908 59.849 61.300 -0.905 0.000 1.086 45 I CB 1.393 38.862 38.000 -0.885 0.000 1.268 45 I HN 0.428 nan 8.210 nan 0.000 0.440 46 Y N 3.355 123.787 120.300 0.219 0.000 2.446 46 Y HA 0.718 5.268 4.550 0.000 0.000 0.338 46 Y C 0.031 176.076 175.900 0.242 0.000 1.055 46 Y CA -0.980 57.241 58.100 0.203 0.000 1.101 46 Y CB 1.623 40.172 38.460 0.148 0.000 1.221 46 Y HN 0.685 nan 8.280 nan 0.000 0.460 47 C N 0.039 119.539 119.300 0.333 0.000 2.595 47 C HA 0.382 4.842 4.460 0.000 0.000 0.338 47 C C 1.514 176.565 174.990 0.101 0.000 1.219 47 C CA -0.639 58.489 59.018 0.184 0.000 1.811 47 C CB 1.506 29.351 27.740 0.175 0.000 2.313 47 C HN 1.120 nan 8.230 nan 0.000 0.499 48 C N 1.449 120.760 119.300 0.018 0.000 2.462 48 C HA 0.003 4.463 4.460 0.000 0.000 0.278 48 C C 0.995 175.999 174.990 0.023 0.000 1.253 48 C CA 1.008 60.025 59.018 -0.002 0.000 1.713 48 C CB -1.448 26.261 27.740 -0.052 0.000 2.049 48 C HN 1.009 nan 8.230 nan 0.000 0.477 49 N N -0.515 118.202 118.700 0.028 0.000 2.571 49 N HA 0.312 5.052 4.740 0.000 0.000 0.273 49 N C -0.394 175.141 175.510 0.042 0.000 1.340 49 N CA -0.594 52.478 53.050 0.038 0.000 0.789 49 N CB 0.450 38.960 38.487 0.038 0.000 1.514 49 N HN -0.067 nan 8.380 nan 0.000 0.499 50 E N -0.476 119.744 120.200 0.033 0.000 2.216 50 E HA 0.041 4.391 4.350 0.000 0.000 0.192 50 E C 1.328 177.916 176.600 -0.019 0.000 0.988 50 E CA 0.335 56.747 56.400 0.020 0.000 0.834 50 E CB -0.138 29.572 29.700 0.017 0.000 0.772 50 E HN 0.539 nan 8.360 nan 0.000 0.479 51 L N 1.007 122.223 121.223 -0.011 0.000 2.017 51 L HA -0.150 4.191 4.340 0.000 0.000 0.208 51 L C 1.354 178.204 176.870 -0.033 0.000 1.073 51 L CA 1.759 56.564 54.840 -0.058 0.000 0.745 51 L CB -0.432 41.652 42.059 0.041 0.000 0.894 51 L HN 0.019 nan 8.230 nan 0.000 0.432 52 N N -1.000 117.738 118.700 0.062 0.000 2.166 52 N HA -0.214 4.527 4.740 0.000 0.000 0.186 52 N C 2.029 177.567 175.510 0.047 0.000 1.019 52 N CA 1.449 54.556 53.050 0.095 0.000 0.856 52 N CB -1.135 37.378 38.487 0.044 0.000 0.993 52 N HN 0.541 nan 8.380 nan 0.000 0.426 53 C N 0.467 119.782 119.300 0.024 0.000 2.413 53 C HA -0.042 4.419 4.460 0.000 0.000 0.277 53 C C 2.758 177.709 174.990 -0.066 0.000 1.228 53 C CA 1.431 60.464 59.018 0.024 0.000 1.731 53 C CB -1.298 26.486 27.740 0.074 0.000 2.042 53 C HN 0.533 nan 8.230 nan 0.000 0.468 54 G N -0.904 107.835 108.800 -0.102 0.000 2.421 54 G HA2 -0.167 3.793 3.960 0.000 0.000 0.216 54 G HA3 -0.167 3.793 3.960 0.000 0.000 0.216 54 G C 1.346 176.151 174.900 -0.159 0.000 1.171 54 G CA 0.839 45.835 45.100 -0.173 0.000 0.775 54 G HN 0.480 nan 8.290 nan 0.000 0.543 55 F N 1.843 121.759 119.950 -0.057 0.000 2.293 55 F HA 0.012 4.539 4.527 0.000 0.000 0.300 55 F C 3.007 178.716 175.800 -0.152 0.000 1.086 55 F CA 0.922 58.896 58.000 -0.043 0.000 1.375 55 F CB -0.472 38.520 39.000 -0.014 0.000 1.045 55 F HN 0.086 nan 8.300 nan 0.000 0.516 56 S N -0.031 115.619 115.700 -0.083 0.000 2.368 56 S HA -0.163 4.307 4.470 0.000 0.000 0.225 56 S C 2.423 176.596 174.600 -0.712 0.000 1.030 56 S CA 1.045 58.998 58.200 -0.413 0.000 0.999 56 S CB -0.672 62.192 63.200 -0.561 0.000 0.844 56 S HN 0.358 nan 8.310 nan 0.000 0.459 57 A N 1.606 124.070 122.820 -0.592 0.000 1.902 57 A HA -0.149 4.171 4.320 0.000 0.000 0.217 57 A C 2.096 179.667 177.584 -0.022 0.000 1.181 57 A CA 1.484 53.343 52.037 -0.297 0.000 0.623 57 A CB -0.579 18.373 19.000 -0.080 0.000 0.818 57 A HN 0.461 nan 8.150 nan 0.000 0.443 58 E N -0.106 120.114 120.200 0.033 0.000 2.038 58 E HA -0.189 4.161 4.350 0.000 0.000 0.195 58 E C 2.181 178.880 176.600 0.165 0.000 1.000 58 E CA 1.532 58.026 56.400 0.157 0.000 0.803 58 E CB -0.558 29.341 29.700 0.332 0.000 0.750 58 E HN 0.493 nan 8.360 nan 0.000 0.448 59 G N -0.174 108.685 108.800 0.098 0.000 2.440 59 G HA2 -0.313 3.647 3.960 0.000 0.000 0.218 59 G HA3 -0.313 3.647 3.960 0.000 0.000 0.218 59 G C 1.550 176.483 174.900 0.056 0.000 1.154 59 G CA 1.005 46.131 45.100 0.043 0.000 0.767 59 G HN 0.390 nan 8.290 nan 0.000 0.552 60 Y N 1.897 122.150 120.300 -0.079 0.000 2.165 60 Y HA -0.051 4.499 4.550 0.000 0.000 0.286 60 Y C 2.983 178.906 175.900 0.040 0.000 1.155 60 Y CA 1.472 59.571 58.100 -0.001 0.000 1.164 60 Y CB -0.238 38.295 38.460 0.121 0.000 0.978 60 Y HN 0.261 nan 8.280 nan 0.000 0.513 61 A N 0.302 123.244 122.820 0.202 0.000 1.940 61 A HA -0.231 4.089 4.320 0.000 0.000 0.219 61 A C 2.245 179.856 177.584 0.045 0.000 1.176 61 A CA 1.851 53.963 52.037 0.125 0.000 0.631 61 A CB -0.640 18.432 19.000 0.120 0.000 0.814 61 A HN 0.528 nan 8.150 nan 0.000 0.446 62 R N -0.014 120.523 120.500 0.062 0.000 2.091 62 R HA -0.144 4.196 4.340 0.000 0.000 0.238 62 R C 2.534 178.838 176.300 0.006 0.000 1.136 62 R CA 1.931 58.068 56.100 0.062 0.000 0.959 62 R CB -0.261 30.114 30.300 0.125 0.000 0.856 62 R HN 0.741 nan 8.270 nan 0.000 0.437 63 S N -1.169 114.496 115.700 -0.057 0.000 2.483 63 S HA 0.003 4.473 4.470 0.000 0.000 0.221 63 S C 1.538 176.042 174.600 -0.161 0.000 1.030 63 S CA 0.623 58.765 58.200 -0.096 0.000 0.925 63 S CB 0.036 63.176 63.200 -0.099 0.000 0.795 63 S HN 0.299 nan 8.310 nan 0.000 0.511 64 N N 0.664 119.215 118.700 -0.248 0.000 2.387 64 N HA 0.304 5.044 4.740 0.000 0.000 0.176 64 N C 1.278 176.743 175.510 -0.074 0.000 1.022 64 N CA 1.140 54.058 53.050 -0.222 0.000 0.883 64 N CB 0.327 38.562 38.487 -0.419 0.000 1.019 64 N HN 0.536 nan 8.380 nan 0.000 0.435 65 G N -1.049 107.731 108.800 -0.034 0.000 2.481 65 G HA2 0.073 4.033 3.960 0.000 0.000 0.200 65 G HA3 0.073 4.033 3.960 0.000 0.000 0.200 65 G C 0.030 174.946 174.900 0.027 0.000 1.012 65 G CA 0.002 45.097 45.100 -0.007 0.000 0.676 65 G HN 0.738 nan 8.290 nan 0.000 0.488 66 A N -0.864 122.003 122.820 0.078 0.000 2.588 66 A HA 1.141 5.461 4.320 0.000 0.000 0.290 66 A C -0.378 177.345 177.584 0.231 0.000 1.136 66 A CA 0.475 52.578 52.037 0.110 0.000 0.681 66 A CB 0.902 19.946 19.000 0.073 0.000 1.282 66 A HN 2.240 nan 8.150 nan 0.000 0.421 67 A N -1.170 121.767 122.820 0.195 0.000 2.599 67 A HA 1.013 5.333 4.320 0.000 0.000 0.290 67 A C -0.741 176.919 177.584 0.127 0.000 1.101 67 A CA 0.001 52.176 52.037 0.231 0.000 0.674 67 A CB 0.831 20.005 19.000 0.290 0.000 1.277 67 A HN 2.637 nan 8.150 nan 0.000 0.419 68 A N -0.468 122.426 122.820 0.124 0.000 2.455 68 A HA 0.930 5.250 4.320 0.000 0.000 0.300 68 A C -0.437 177.250 177.584 0.172 0.000 1.040 68 A CA 0.137 52.235 52.037 0.101 0.000 0.697 68 A CB 1.299 20.327 19.000 0.045 0.000 1.265 68 A HN 2.530 nan 8.150 nan 0.000 0.407 69 A N 1.205 124.102 122.820 0.129 0.000 2.386 69 A HA 0.753 5.073 4.320 0.000 0.000 0.311 69 A C -1.059 176.593 177.584 0.114 0.000 1.068 69 A CA -0.516 51.614 52.037 0.156 0.000 0.743 69 A CB 1.489 20.552 19.000 0.104 0.000 1.258 69 A HN 1.374 nan 8.150 nan 0.000 0.429 70 V N 2.999 123.001 119.914 0.147 0.000 2.409 70 V HA 0.615 4.735 4.120 0.000 0.000 0.291 70 V C 0.109 176.277 176.094 0.123 0.000 1.020 70 V CA -0.365 62.005 62.300 0.118 0.000 0.848 70 V CB 0.964 32.874 31.823 0.144 0.000 0.990 70 V HN 1.135 nan 8.190 nan 0.000 0.430 71 V N 1.657 121.629 119.914 0.097 0.000 3.155 71 V HA 0.787 4.907 4.120 0.000 0.000 0.313 71 V C -0.154 176.016 176.094 0.127 0.000 1.162 71 V CA -0.620 61.742 62.300 0.104 0.000 1.048 71 V CB 2.015 33.884 31.823 0.077 0.000 1.092 71 V HN 0.682 nan 8.190 nan 0.000 0.447 72 T N 0.324 114.964 114.554 0.143 0.000 2.927 72 T HA 0.543 4.893 4.350 0.000 0.000 0.281 72 T C -0.609 174.227 174.700 0.227 0.000 0.998 72 T CA -0.325 61.914 62.100 0.232 0.000 1.019 72 T CB 0.668 69.695 68.868 0.266 0.000 1.061 72 T HN 0.673 nan 8.240 nan 0.000 0.518 73 F N 2.939 122.966 119.950 0.129 0.000 2.607 73 F HA 0.239 4.766 4.527 0.000 0.000 0.374 73 F C 1.697 177.525 175.800 0.046 0.000 1.104 73 F CA 1.290 59.286 58.000 -0.007 0.000 1.296 73 F CB -0.273 38.532 39.000 -0.325 0.000 1.085 73 F HN 0.909 nan 8.300 nan 0.000 0.584 74 S N 1.150 116.501 115.700 -0.581 0.000 4.024 74 S HA -0.355 4.115 4.470 0.000 0.000 0.420 74 S C 1.565 176.101 174.600 -0.107 0.000 1.771 74 S CA 2.344 60.353 58.200 -0.318 0.000 4.062 74 S CB -1.847 61.290 63.200 -0.104 0.000 0.800 74 S HN 1.134 nan 8.310 nan 0.000 0.459 75 V N 0.752 120.612 119.914 -0.090 0.000 2.469 75 V HA 0.075 4.195 4.120 0.000 0.000 0.251 75 V C 2.186 178.239 176.094 -0.069 0.000 1.064 75 V CA 2.601 64.839 62.300 -0.105 0.000 1.066 75 V CB -1.566 30.107 31.823 -0.250 0.000 0.667 75 V HN 0.720 nan 8.190 nan 0.000 0.461 76 G N -0.393 108.375 108.800 -0.054 0.000 2.447 76 G HA2 0.117 4.077 3.960 0.000 0.000 0.211 76 G HA3 0.117 4.077 3.960 0.000 0.000 0.211 76 G C 1.717 176.612 174.900 -0.008 0.000 1.184 76 G CA 0.818 45.913 45.100 -0.008 0.000 0.813 76 G HN 0.793 nan 8.290 nan 0.000 0.540 77 A N 0.820 123.627 122.820 -0.022 0.000 1.902 77 A HA 0.042 4.362 4.320 0.000 0.000 0.217 77 A C 2.386 179.954 177.584 -0.026 0.000 1.181 77 A CA 1.274 53.305 52.037 -0.010 0.000 0.623 77 A CB -0.402 18.585 19.000 -0.022 0.000 0.818 77 A HN 0.369 nan 8.150 nan 0.000 0.443 78 I N 0.701 121.243 120.570 -0.046 0.000 2.179 78 I HA -0.267 3.903 4.170 0.000 0.000 0.242 78 I C 2.812 178.924 176.117 -0.008 0.000 1.088 78 I CA 1.712 62.997 61.300 -0.026 0.000 1.357 78 I CB -0.276 37.718 38.000 -0.009 0.000 1.051 78 I HN 0.468 nan 8.210 nan 0.000 0.409 79 S N 1.118 116.815 115.700 -0.005 0.000 2.428 79 S HA -0.030 4.440 4.470 0.000 0.000 0.230 79 S C 2.173 176.747 174.600 -0.043 0.000 1.014 79 S CA 0.680 58.881 58.200 0.002 0.000 0.957 79 S CB -0.506 62.705 63.200 0.019 0.000 0.784 79 S HN 0.416 nan 8.310 nan 0.000 0.499 80 A N 1.867 124.656 122.820 -0.051 0.000 2.019 80 A HA 0.146 4.466 4.320 0.000 0.000 0.219 80 A C 2.194 179.715 177.584 -0.105 0.000 1.164 80 A CA 1.236 53.217 52.037 -0.092 0.000 0.644 80 A CB -0.795 18.181 19.000 -0.040 0.000 0.805 80 A HN 0.537 nan 8.150 nan 0.000 0.449 81 M N -0.392 119.175 119.600 -0.055 0.000 2.358 81 M HA -0.140 4.340 4.480 0.000 0.000 0.264 81 M C 2.032 178.305 176.300 -0.044 0.000 1.064 81 M CA 1.072 56.343 55.300 -0.049 0.000 1.093 81 M CB -0.340 32.240 32.600 -0.032 0.000 1.401 81 M HN 0.514 nan 8.290 nan 0.000 0.440 82 N N 0.918 119.609 118.700 -0.016 0.000 2.106 82 N HA -0.090 4.650 4.740 0.000 0.000 0.188 82 N C 1.583 177.029 175.510 -0.106 0.000 1.029 82 N CA 1.839 54.958 53.050 0.114 0.000 0.848 82 N CB -0.032 38.547 38.487 0.153 0.000 1.007 82 N HN 0.329 nan 8.380 nan 0.000 0.423 83 A N 1.353 123.900 122.820 -0.455 0.000 1.930 83 A HA -0.018 4.302 4.320 0.000 0.000 0.217 83 A C 2.544 179.894 177.584 -0.390 0.000 1.175 83 A CA 0.674 52.266 52.037 -0.742 0.000 0.627 83 A CB -0.683 17.782 19.000 -0.892 0.000 0.815 83 A HN 0.340 nan 8.150 nan 0.000 0.443 84 L N -0.694 120.374 121.223 -0.259 0.000 1.989 84 L HA -0.197 4.144 4.340 0.000 0.000 0.211 84 L C 2.851 179.565 176.870 -0.260 0.000 1.071 84 L CA 1.470 56.207 54.840 -0.172 0.000 0.749 84 L CB -0.947 41.065 42.059 -0.079 0.000 0.890 84 L HN 0.516 nan 8.230 nan 0.000 0.431 85 G N -0.667 107.899 108.800 -0.390 0.000 2.440 85 G HA2 -0.243 3.717 3.960 0.000 0.000 0.218 85 G HA3 -0.243 3.717 3.960 0.000 0.000 0.218 85 G C 1.518 175.612 174.900 -1.343 0.000 1.154 85 G CA 0.813 45.488 45.100 -0.708 0.000 0.767 85 G HN 0.526 nan 8.290 nan 0.000 0.552 86 G N 1.129 108.959 108.800 -1.617 0.000 2.446 86 G HA2 -0.002 3.958 3.960 0.000 0.000 0.217 86 G HA3 -0.002 3.958 3.960 0.000 0.000 0.217 86 G C 2.065 176.692 174.900 -0.454 0.000 1.168 86 G CA 1.614 45.898 45.100 -1.359 0.000 0.771 86 G HN 0.681 nan 8.290 nan 0.000 0.551 87 A N -0.308 122.355 122.820 -0.262 0.000 1.933 87 A HA -0.019 4.301 4.320 0.000 0.000 0.218 87 A C 2.222 179.753 177.584 -0.088 0.000 1.175 87 A CA 1.672 53.650 52.037 -0.098 0.000 0.628 87 A CB -0.650 18.318 19.000 -0.054 0.000 0.814 87 A HN 0.427 nan 8.150 nan 0.000 0.444 88 Y N 0.496 120.664 120.300 -0.220 0.000 2.145 88 Y HA -0.136 4.414 4.550 0.000 0.000 0.286 88 Y C 2.751 178.576 175.900 -0.124 0.000 1.145 88 Y CA 1.300 59.307 58.100 -0.155 0.000 1.148 88 Y CB -0.515 37.848 38.460 -0.162 0.000 0.981 88 Y HN 0.316 nan 8.280 nan 0.000 0.507 89 A N -0.261 122.593 122.820 0.056 0.000 1.933 89 A HA -0.147 4.173 4.320 0.000 0.000 0.218 89 A C 1.725 179.330 177.584 0.036 0.000 1.175 89 A CA 1.900 53.995 52.037 0.097 0.000 0.628 89 A CB -0.375 18.727 19.000 0.170 0.000 0.814 89 A HN 0.479 nan 8.150 nan 0.000 0.444 90 E N 0.200 120.388 120.200 -0.019 0.000 2.451 90 E HA 0.059 4.409 4.350 0.000 0.000 0.194 90 E C -0.561 176.023 176.600 -0.028 0.000 1.027 90 E CA -0.286 56.103 56.400 -0.017 0.000 0.914 90 E CB -0.242 29.452 29.700 -0.010 0.000 1.054 90 E HN 0.576 nan 8.360 nan 0.000 0.461 91 N N 0.780 119.435 118.700 -0.075 0.000 2.725 91 N HA -0.208 4.532 4.740 0.000 0.000 0.251 91 N C -0.755 174.705 175.510 -0.084 0.000 1.031 91 N CA 0.661 53.643 53.050 -0.114 0.000 0.720 91 N CB -1.462 36.971 38.487 -0.089 0.000 0.930 91 N HN 0.227 nan 8.380 nan 0.000 0.543 92 L N 0.671 121.851 121.223 -0.071 0.000 2.356 92 L HA 0.420 4.760 4.340 0.000 0.000 0.277 92 L C -2.004 174.845 176.870 -0.036 0.000 0.996 92 L CA -1.683 53.140 54.840 -0.028 0.000 0.822 92 L CB 2.246 44.319 42.059 0.024 0.000 1.256 92 L HN -0.189 nan 8.230 nan 0.000 0.413 93 P HA 0.092 nan 4.420 nan 0.000 0.244 93 P C -0.407 176.903 177.300 0.017 0.000 1.769 93 P CA -0.072 63.016 63.100 -0.020 0.000 1.102 93 P CB 0.338 32.023 31.700 -0.024 0.000 1.937 94 V N 4.933 124.858 119.914 0.019 0.000 2.546 94 V HA 0.230 4.350 4.120 0.000 0.000 0.284 94 V C 0.895 177.007 176.094 0.030 0.000 1.050 94 V CA -0.421 61.902 62.300 0.037 0.000 0.981 94 V CB 1.188 33.027 31.823 0.027 0.000 0.990 94 V HN 0.275 nan 8.190 nan 0.000 0.474 95 I N 5.567 126.159 120.570 0.036 0.000 2.330 95 I HA 0.321 4.491 4.170 0.000 0.000 0.289 95 I C -0.435 175.696 176.117 0.024 0.000 1.001 95 I CA -0.378 60.937 61.300 0.025 0.000 1.193 95 I CB 1.473 39.479 38.000 0.010 0.000 1.345 95 I HN 0.423 nan 8.210 nan 0.000 0.461 96 L N 8.894 130.135 121.223 0.030 0.000 2.257 96 L HA 0.536 4.876 4.340 0.000 0.000 0.290 96 L C -0.740 176.091 176.870 -0.065 0.000 1.044 96 L CA 0.093 54.947 54.840 0.024 0.000 0.810 96 L CB 0.584 42.695 42.059 0.086 0.000 1.193 96 L HN 0.387 nan 8.230 nan 0.000 0.425 97 I N 4.371 124.904 120.570 -0.063 0.000 2.339 97 I HA 0.378 4.548 4.170 0.000 0.000 0.290 97 I C 0.197 176.263 176.117 -0.086 0.000 0.994 97 I CA 0.096 61.319 61.300 -0.129 0.000 1.191 97 I CB 1.660 39.613 38.000 -0.078 0.000 1.343 97 I HN 0.605 nan 8.210 nan 0.000 0.458 98 S N 4.054 119.661 115.700 -0.155 0.000 2.525 98 S HA 0.743 5.213 4.470 0.000 0.000 0.290 98 S C 0.276 174.894 174.600 0.029 0.000 1.152 98 S CA -0.638 57.557 58.200 -0.008 0.000 1.072 98 S CB 1.009 64.252 63.200 0.071 0.000 1.027 98 S HN 0.780 nan 8.310 nan 0.000 0.500 99 G N 1.917 110.781 108.800 0.106 0.000 2.544 99 G HA2 0.560 4.520 3.960 0.000 0.000 0.242 99 G HA3 0.560 4.520 3.960 0.000 0.000 0.242 99 G C -0.282 174.649 174.900 0.051 0.000 1.247 99 G CA 0.081 45.250 45.100 0.115 0.000 0.840 99 G HN 1.089 nan 8.290 nan 0.000 0.578 100 A N 2.466 125.208 122.820 -0.129 0.000 2.566 100 A HA 0.892 5.212 4.320 0.000 0.000 0.292 100 A C -2.830 174.354 177.584 -0.667 0.000 1.112 100 A CA -1.466 50.262 52.037 -0.515 0.000 0.707 100 A CB 1.518 20.354 19.000 -0.273 0.000 1.302 100 A HN 0.515 nan 8.150 nan 0.000 0.409 101 P HA -0.018 nan 4.420 nan 0.000 0.269 101 P C -0.315 176.864 177.300 -0.201 0.000 1.211 101 P CA -0.244 62.469 63.100 -0.644 0.000 0.781 101 P CB 0.353 31.469 31.700 -0.974 0.000 0.877 102 N N 1.245 119.929 118.700 -0.026 0.000 2.357 102 N HA -0.084 4.657 4.740 0.000 0.000 0.257 102 N C 1.210 176.736 175.510 0.026 0.000 1.250 102 N CA 0.655 53.719 53.050 0.023 0.000 0.862 102 N CB 0.518 39.040 38.487 0.059 0.000 1.066 102 N HN 0.357 nan 8.380 nan 0.000 0.468 103 S N 3.141 118.855 115.700 0.022 0.000 2.419 103 S HA -0.103 4.368 4.470 0.000 0.000 0.233 103 S C 1.149 175.772 174.600 0.038 0.000 1.016 103 S CA 0.677 58.895 58.200 0.029 0.000 0.974 103 S CB -0.068 63.141 63.200 0.015 0.000 0.786 103 S HN 0.636 nan 8.310 nan 0.000 0.492 104 N N 1.680 120.406 118.700 0.043 0.000 2.512 104 N HA -0.019 4.722 4.740 0.000 0.000 0.183 104 N C 0.500 176.047 175.510 0.061 0.000 1.073 104 N CA 0.930 54.006 53.050 0.043 0.000 0.911 104 N CB -0.237 38.278 38.487 0.047 0.000 0.964 104 N HN 0.504 nan 8.380 nan 0.000 0.447 105 D N 0.713 121.174 120.400 0.101 0.000 2.323 105 D HA -0.049 4.591 4.640 0.000 0.000 0.209 105 D C 0.689 177.058 176.300 0.114 0.000 0.973 105 D CA 0.371 54.465 54.000 0.156 0.000 0.874 105 D CB 0.150 41.079 40.800 0.215 0.000 0.930 105 D HN 0.260 nan 8.370 nan 0.000 0.521 106 Q N -0.198 119.656 119.800 0.090 0.000 2.274 106 Q HA 0.293 4.633 4.340 0.000 0.000 0.280 106 Q C 0.948 176.917 176.000 -0.052 0.000 1.047 106 Q CA 0.816 56.626 55.803 0.010 0.000 0.907 106 Q CB 0.459 29.192 28.738 -0.008 0.000 1.171 106 Q HN 0.290 nan 8.270 nan 0.000 0.381 107 G N 2.461 111.206 108.800 -0.092 0.000 2.153 107 G HA2 -0.322 3.638 3.960 0.000 0.000 0.252 107 G HA3 -0.322 3.638 3.960 0.000 0.000 0.252 107 G C 0.554 175.395 174.900 -0.099 0.000 0.994 107 G CA 0.807 45.854 45.100 -0.088 0.000 0.698 107 G HN 0.794 nan 8.290 nan 0.000 0.521 108 T N -3.383 111.085 114.554 -0.143 0.000 3.014 108 T HA 0.445 4.795 4.350 0.000 0.000 0.250 108 T C 2.355 176.925 174.700 -0.217 0.000 1.060 108 T CA 1.512 63.455 62.100 -0.263 0.000 1.040 108 T CB 0.500 69.015 68.868 -0.588 0.000 0.971 108 T HN 2.104 nan 8.240 nan 0.000 0.497 109 G N 1.239 109.984 108.800 -0.093 0.000 2.159 109 G HA2 -0.251 3.710 3.960 0.000 0.000 0.256 109 G HA3 -0.251 3.710 3.960 0.000 0.000 0.256 109 G C -0.072 174.899 174.900 0.118 0.000 0.977 109 G CA 0.104 45.209 45.100 0.008 0.000 0.652 109 G HN 0.791 nan 8.290 nan 0.000 0.531 110 H N -0.204 118.916 119.070 0.083 0.000 2.964 110 H HA 0.373 4.929 4.556 0.000 0.000 0.328 110 H C 0.873 176.274 175.328 0.123 0.000 1.030 110 H CA -0.197 55.906 56.048 0.092 0.000 1.445 110 H CB 0.686 30.501 29.762 0.089 0.000 1.449 110 H HN 0.269 nan 8.280 nan 0.000 0.581 111 I N 4.956 125.659 120.570 0.223 0.000 2.395 111 I HA 0.100 4.271 4.170 0.000 0.000 0.289 111 I C -0.196 176.004 176.117 0.138 0.000 1.023 111 I CA -0.032 61.373 61.300 0.176 0.000 1.350 111 I CB 0.689 38.768 38.000 0.132 0.000 1.409 111 I HN 0.274 nan 8.210 nan 0.000 0.507 112 L N 5.580 126.877 121.223 0.124 0.000 2.330 112 L HA 0.440 4.780 4.340 0.000 0.000 0.271 112 L C 0.271 177.187 176.870 0.077 0.000 1.013 112 L CA -1.077 53.797 54.840 0.057 0.000 0.816 112 L CB 1.350 43.349 42.059 -0.099 0.000 1.287 112 L HN 0.603 nan 8.230 nan 0.000 0.435 113 H N 0.866 119.960 119.070 0.039 0.000 2.771 113 H HA 0.023 4.579 4.556 0.000 0.000 0.364 113 H C -0.253 175.164 175.328 0.148 0.000 1.133 113 H CA -0.018 56.022 56.048 -0.013 0.000 1.423 113 H CB 0.387 30.004 29.762 -0.241 0.000 1.425 113 H HN 0.708 nan 8.280 nan 0.000 0.606 114 H N -1.264 117.969 119.070 0.271 0.000 2.958 114 H HA -0.181 4.375 4.556 0.000 0.000 0.274 114 H C 0.256 175.766 175.328 0.304 0.000 1.184 114 H CA 1.146 57.362 56.048 0.280 0.000 1.143 114 H CB -2.317 27.674 29.762 0.381 0.000 1.297 114 H HN 0.972 nan 8.280 nan 0.000 0.356 115 T N -2.711 112.066 114.554 0.372 0.000 2.926 115 T HA 0.612 4.962 4.350 0.000 0.000 0.289 115 T C 1.739 176.590 174.700 0.251 0.000 1.054 115 T CA -0.531 61.825 62.100 0.426 0.000 1.015 115 T CB 1.690 70.824 68.868 0.443 0.000 1.167 115 T HN 0.234 nan 8.240 nan 0.000 0.526 116 I N -1.598 119.056 120.570 0.140 0.000 3.444 116 I HA 0.428 4.598 4.170 0.000 0.000 0.287 116 I C 1.489 177.634 176.117 0.046 0.000 1.302 116 I CA 0.371 61.660 61.300 -0.018 0.000 1.368 116 I CB -0.953 36.892 38.000 -0.258 0.000 1.048 116 I HN 1.050 nan 8.210 nan 0.000 0.487 117 G N 1.194 110.067 108.800 0.121 0.000 2.176 117 G HA2 -0.227 3.733 3.960 0.000 0.000 0.232 117 G HA3 -0.227 3.733 3.960 0.000 0.000 0.232 117 G C 0.185 175.153 174.900 0.113 0.000 0.986 117 G CA -0.112 45.055 45.100 0.112 0.000 0.643 117 G HN 0.486 nan 8.290 nan 0.000 0.522 118 K N -0.054 120.425 120.400 0.132 0.000 2.109 118 K HA 0.546 4.866 4.320 0.000 0.000 0.243 118 K C 2.029 178.731 176.600 0.170 0.000 1.006 118 K CA 0.122 56.484 56.287 0.125 0.000 0.917 118 K CB 0.629 33.193 32.500 0.107 0.000 1.081 118 K HN 0.190 nan 8.250 nan 0.000 0.468 119 T N -2.526 112.105 114.554 0.128 0.000 2.995 119 T HA -0.108 4.242 4.350 0.000 0.000 0.269 119 T C 0.531 175.300 174.700 0.115 0.000 1.091 119 T CA 0.764 62.939 62.100 0.126 0.000 1.128 119 T CB -0.189 68.721 68.868 0.070 0.000 0.891 119 T HN 0.672 nan 8.240 nan 0.000 0.492 120 D N 0.400 120.852 120.400 0.087 0.000 2.414 120 D HA 0.234 4.874 4.640 0.000 0.000 0.241 120 D C -0.615 175.762 176.300 0.128 0.000 1.008 120 D CA -1.265 52.695 54.000 -0.067 0.000 1.001 120 D CB 1.394 42.133 40.800 -0.101 0.000 1.277 120 D HN 0.510 nan 8.370 nan 0.000 0.538 121 Y N -1.820 118.564 120.300 0.140 0.000 2.909 121 Y HA 0.281 4.831 4.550 0.000 0.000 0.239 121 Y C 0.565 176.449 175.900 -0.026 0.000 1.023 121 Y CA -0.422 57.775 58.100 0.161 0.000 1.124 121 Y CB -0.351 38.201 38.460 0.153 0.000 1.226 121 Y HN 0.213 nan 8.280 nan 0.000 0.652 122 S N -1.089 114.605 115.700 -0.010 0.000 2.650 122 S HA -0.092 4.378 4.470 0.000 0.000 0.219 122 S C 1.350 175.951 174.600 0.002 0.000 0.960 122 S CA 0.449 58.640 58.200 -0.015 0.000 0.925 122 S CB -1.128 62.049 63.200 -0.039 0.000 0.775 122 S HN 0.699 nan 8.310 nan 0.000 0.525 123 Y N 1.163 121.523 120.300 0.100 0.000 2.224 123 Y HA -0.036 4.514 4.550 0.000 0.000 0.289 123 Y C 2.409 178.301 175.900 -0.013 0.000 1.146 123 Y CA 1.107 59.229 58.100 0.037 0.000 1.182 123 Y CB -0.818 37.666 38.460 0.039 0.000 0.983 123 Y HN 0.345 nan 8.280 nan 0.000 0.524 124 Q N 0.621 120.113 119.800 -0.513 0.000 2.050 124 Q HA -0.203 4.137 4.340 0.000 0.000 0.202 124 Q C 2.234 178.061 176.000 -0.287 0.000 0.980 124 Q CA 1.977 57.550 55.803 -0.384 0.000 0.840 124 Q CB -0.260 28.110 28.738 -0.613 0.000 0.898 124 Q HN 0.585 nan 8.270 nan 0.000 0.424 125 L N 1.039 122.147 121.223 -0.192 0.000 2.083 125 L HA -0.152 4.188 4.340 0.000 0.000 0.209 125 L C 1.986 178.736 176.870 -0.200 0.000 1.083 125 L CA 1.813 56.514 54.840 -0.233 0.000 0.752 125 L CB -0.422 41.634 42.059 -0.005 0.000 0.899 125 L HN 0.197 nan 8.230 nan 0.000 0.433 126 E N -0.499 119.642 120.200 -0.099 0.000 2.110 126 E HA -0.219 4.131 4.350 0.000 0.000 0.193 126 E C 2.180 178.731 176.600 -0.081 0.000 0.988 126 E CA 1.745 58.110 56.400 -0.059 0.000 0.804 126 E CB -0.306 29.393 29.700 -0.002 0.000 0.745 126 E HN 0.595 nan 8.360 nan 0.000 0.458 127 M N 0.059 119.604 119.600 -0.092 0.000 2.132 127 M HA -0.085 4.395 4.480 0.000 0.000 0.263 127 M C 2.375 178.579 176.300 -0.160 0.000 1.065 127 M CA 1.450 56.696 55.300 -0.090 0.000 1.122 127 M CB -0.240 32.330 32.600 -0.050 0.000 1.365 127 M HN 0.035 nan 8.290 nan 0.000 0.411 128 A N 0.454 123.093 122.820 -0.303 0.000 1.933 128 A HA -0.145 4.175 4.320 0.000 0.000 0.218 128 A C 2.143 179.592 177.584 -0.225 0.000 1.175 128 A CA 1.430 53.236 52.037 -0.385 0.000 0.628 128 A CB -0.615 17.790 19.000 -0.992 0.000 0.814 128 A HN 0.418 nan 8.150 nan 0.000 0.444 129 R N -1.141 119.251 120.500 -0.179 0.000 2.127 129 R HA -0.171 4.169 4.340 0.000 0.000 0.238 129 R C 2.255 178.507 176.300 -0.080 0.000 1.134 129 R CA 1.496 57.544 56.100 -0.086 0.000 0.975 129 R CB -0.253 30.013 30.300 -0.056 0.000 0.865 129 R HN 0.458 nan 8.270 nan 0.000 0.447 130 Q N -0.008 119.734 119.800 -0.096 0.000 2.181 130 Q HA -0.107 4.234 4.340 0.000 0.000 0.205 130 Q C 1.546 177.444 176.000 -0.170 0.000 0.980 130 Q CA 1.356 57.096 55.803 -0.105 0.000 0.862 130 Q CB 0.194 28.886 28.738 -0.076 0.000 0.905 130 Q HN 0.386 nan 8.270 nan 0.000 0.429 131 V N -3.225 116.593 119.914 -0.161 0.000 3.070 131 V HA 0.462 4.582 4.120 0.000 0.000 0.345 131 V C -0.064 175.980 176.094 -0.083 0.000 1.403 131 V CA 0.134 62.304 62.300 -0.217 0.000 1.155 131 V CB 0.024 31.759 31.823 -0.145 0.000 1.140 131 V HN 0.138 nan 8.190 nan 0.000 0.505 132 T N -3.013 111.542 114.554 0.001 0.000 2.883 132 T HA 0.383 4.733 4.350 0.000 0.000 0.296 132 T C 0.745 175.594 174.700 0.248 0.000 1.117 132 T CA 0.108 62.316 62.100 0.181 0.000 1.006 132 T CB 1.345 70.278 68.868 0.109 0.000 1.191 132 T HN 0.534 nan 8.240 nan 0.000 0.508 133 C N -0.129 119.307 119.300 0.227 0.000 2.673 133 C HA 0.773 5.233 4.460 0.000 0.000 0.264 133 C C 0.939 175.980 174.990 0.085 0.000 1.304 133 C CA 0.098 59.209 59.018 0.155 0.000 1.727 133 C CB -1.604 26.169 27.740 0.053 0.000 1.932 133 C HN 1.188 nan 8.230 nan 0.000 0.563 134 A N 0.088 122.955 122.820 0.079 0.000 2.566 134 A HA 0.829 5.149 4.320 0.000 0.000 0.297 134 A C -0.984 176.684 177.584 0.140 0.000 1.059 134 A CA 0.447 52.534 52.037 0.084 0.000 0.691 134 A CB 0.694 19.649 19.000 -0.075 0.000 1.282 134 A HN 1.662 nan 8.150 nan 0.000 0.401 135 A N 1.953 124.887 122.820 0.190 0.000 2.466 135 A HA 0.742 5.062 4.320 0.000 0.000 0.284 135 A C -1.192 176.549 177.584 0.260 0.000 1.049 135 A CA -0.378 51.822 52.037 0.272 0.000 0.760 135 A CB 1.143 20.247 19.000 0.173 0.000 1.274 135 A HN 0.640 nan 8.150 nan 0.000 0.412 136 E N 0.556 120.917 120.200 0.269 0.000 2.343 136 E HA 0.581 4.931 4.350 0.000 0.000 0.270 136 E C -1.111 175.579 176.600 0.149 0.000 0.895 136 E CA -0.564 55.942 56.400 0.176 0.000 0.767 136 E CB 2.255 32.036 29.700 0.135 0.000 1.248 136 E HN 0.433 nan 8.360 nan 0.000 0.440 137 S N 1.986 117.755 115.700 0.115 0.000 2.566 137 S HA 0.509 4.979 4.470 0.000 0.000 0.324 137 S C -0.395 174.227 174.600 0.037 0.000 1.081 137 S CA -0.581 57.673 58.200 0.089 0.000 1.105 137 S CB 0.021 63.291 63.200 0.116 0.000 0.981 137 S HN 0.344 nan 8.310 nan 0.000 0.464 138 I N 4.198 124.772 120.570 0.006 0.000 2.325 138 I HA 0.270 4.440 4.170 0.000 0.000 0.291 138 I C 1.088 177.202 176.117 -0.005 0.000 1.019 138 I CA -0.083 61.213 61.300 -0.006 0.000 1.302 138 I CB 1.617 39.602 38.000 -0.025 0.000 1.401 138 I HN 0.591 nan 8.210 nan 0.000 0.485 139 T N 3.691 118.245 114.554 -0.000 0.000 3.087 139 T HA 0.097 4.448 4.350 0.000 0.000 0.283 139 T C -0.442 174.260 174.700 0.003 0.000 0.956 139 T CA -0.189 61.912 62.100 0.002 0.000 0.894 139 T CB -0.096 68.775 68.868 0.006 0.000 1.160 139 T HN 0.833 nan 8.240 nan 0.000 0.532 140 D N -0.652 119.751 120.400 0.005 0.000 2.655 140 D HA 0.429 5.069 4.640 0.000 0.000 0.229 140 D C 0.750 177.056 176.300 0.010 0.000 1.229 140 D CA -0.445 53.563 54.000 0.013 0.000 0.807 140 D CB 1.485 42.300 40.800 0.025 0.000 1.514 140 D HN -0.043 nan 8.370 nan 0.000 0.444 141 A N 0.685 123.515 122.820 0.017 0.000 1.968 141 A HA -0.207 4.114 4.320 0.000 0.000 0.217 141 A C 1.960 179.538 177.584 -0.010 0.000 1.169 141 A CA 1.349 53.384 52.037 -0.004 0.000 0.638 141 A CB -1.036 17.968 19.000 0.007 0.000 0.812 141 A HN 0.796 nan 8.150 nan 0.000 0.446 142 H N 0.941 119.981 119.070 -0.050 0.000 2.353 142 H HA -0.108 4.448 4.556 0.000 0.000 0.300 142 H C 2.141 177.429 175.328 -0.066 0.000 1.090 142 H CA 2.056 58.073 56.048 -0.051 0.000 1.327 142 H CB 0.066 29.808 29.762 -0.033 0.000 1.383 142 H HN 0.572 nan 8.280 nan 0.000 0.508 143 S N -0.120 115.584 115.700 0.008 0.000 2.558 143 S HA 0.218 4.688 4.470 0.000 0.000 0.217 143 S C 2.214 176.754 174.600 -0.099 0.000 0.975 143 S CA 0.336 58.510 58.200 -0.044 0.000 0.912 143 S CB 0.082 63.302 63.200 0.034 0.000 0.776 143 S HN 0.506 nan 8.310 nan 0.000 0.526 144 A N 3.382 126.126 122.820 -0.128 0.000 1.865 144 A HA 0.065 4.385 4.320 0.000 0.000 0.217 144 A C 0.080 177.515 177.584 -0.247 0.000 1.191 144 A CA 1.561 53.504 52.037 -0.156 0.000 0.623 144 A CB -1.890 17.013 19.000 -0.162 0.000 0.826 144 A HN 0.516 nan 8.150 nan 0.000 0.444 145 P HA -0.193 nan 4.420 nan 0.000 0.214 145 P C 1.802 179.029 177.300 -0.122 0.000 1.163 145 P CA 2.220 64.998 63.100 -0.536 0.000 0.889 145 P CB -0.186 31.192 31.700 -0.538 0.000 0.790 146 A N -0.221 122.540 122.820 -0.098 0.000 1.908 146 A HA -0.246 4.074 4.320 0.000 0.000 0.218 146 A C 2.119 179.729 177.584 0.043 0.000 1.181 146 A CA 1.886 53.915 52.037 -0.014 0.000 0.627 146 A CB -1.082 17.893 19.000 -0.041 0.000 0.818 146 A HN 0.146 nan 8.150 nan 0.000 0.445 147 K N -0.590 119.822 120.400 0.020 0.000 2.026 147 K HA -0.060 4.260 4.320 0.000 0.000 0.208 147 K C 1.893 178.557 176.600 0.107 0.000 1.048 147 K CA 1.524 57.854 56.287 0.072 0.000 0.929 147 K CB -0.402 32.117 32.500 0.032 0.000 0.713 147 K HN 0.527 nan 8.250 nan 0.000 0.439 148 I N 1.689 122.304 120.570 0.076 0.000 2.163 148 I HA -0.300 3.870 4.170 0.000 0.000 0.243 148 I C 1.707 177.903 176.117 0.133 0.000 1.085 148 I CA 1.388 62.755 61.300 0.111 0.000 1.347 148 I CB -0.323 37.788 38.000 0.185 0.000 1.044 148 I HN 0.122 nan 8.210 nan 0.000 0.408 149 D N -0.540 119.961 120.400 0.169 0.000 2.144 149 D HA -0.239 4.401 4.640 0.000 0.000 0.199 149 D C 1.970 178.337 176.300 0.112 0.000 0.984 149 D CA 1.389 55.472 54.000 0.138 0.000 0.834 149 D CB -0.412 40.479 40.800 0.151 0.000 0.955 149 D HN 0.434 nan 8.370 nan 0.000 0.465 150 H N 0.606 119.702 119.070 0.043 0.000 2.293 150 H HA -0.106 4.450 4.556 0.000 0.000 0.300 150 H C 2.041 177.389 175.328 0.035 0.000 1.082 150 H CA 2.532 58.600 56.048 0.034 0.000 1.308 150 H CB -0.364 29.416 29.762 0.029 0.000 1.375 150 H HN 0.055 nan 8.280 nan 0.000 0.495 151 V N -0.661 119.200 119.914 -0.089 0.000 2.343 151 V HA -0.172 3.948 4.120 0.000 0.000 0.247 151 V C 2.403 178.435 176.094 -0.104 0.000 1.051 151 V CA 2.035 64.252 62.300 -0.138 0.000 1.036 151 V CB -0.879 30.939 31.823 -0.008 0.000 0.654 151 V HN 0.477 nan 8.190 nan 0.000 0.451 152 I N -0.034 120.510 120.570 -0.043 0.000 2.142 152 I HA -0.184 3.986 4.170 0.000 0.000 0.240 152 I C 3.151 179.241 176.117 -0.045 0.000 1.078 152 I CA 2.110 63.393 61.300 -0.029 0.000 1.343 152 I CB -0.465 37.533 38.000 -0.002 0.000 1.046 152 I HN 0.215 nan 8.210 nan 0.000 0.405 153 R N 0.046 120.519 120.500 -0.045 0.000 2.096 153 R HA -0.121 4.219 4.340 0.000 0.000 0.235 153 R C 2.332 178.589 176.300 -0.072 0.000 1.127 153 R CA 1.934 58.010 56.100 -0.040 0.000 0.968 153 R CB -0.581 29.714 30.300 -0.009 0.000 0.861 153 R HN 0.385 nan 8.270 nan 0.000 0.440 154 T N 0.955 115.423 114.554 -0.144 0.000 2.708 154 T HA -0.120 4.230 4.350 0.000 0.000 0.266 154 T C 1.957 176.594 174.700 -0.105 0.000 1.037 154 T CA 1.363 63.370 62.100 -0.155 0.000 1.146 154 T CB -0.247 68.443 68.868 -0.297 0.000 0.865 154 T HN 0.356 nan 8.240 nan 0.000 0.435 155 A N 1.502 124.264 122.820 -0.097 0.000 1.865 155 A HA -0.050 4.270 4.320 0.000 0.000 0.217 155 A C 2.334 179.880 177.584 -0.063 0.000 1.191 155 A CA 1.409 53.404 52.037 -0.071 0.000 0.623 155 A CB -0.967 18.005 19.000 -0.047 0.000 0.826 155 A HN 0.474 nan 8.150 nan 0.000 0.444 156 L N -1.286 119.907 121.223 -0.050 0.000 2.056 156 L HA -0.165 4.175 4.340 0.000 0.000 0.207 156 L C 2.821 179.665 176.870 -0.044 0.000 1.078 156 L CA 1.766 56.583 54.840 -0.039 0.000 0.749 156 L CB -0.510 41.533 42.059 -0.026 0.000 0.901 156 L HN 0.502 nan 8.230 nan 0.000 0.433 157 R N 0.551 121.024 120.500 -0.045 0.000 2.081 157 R HA -0.163 4.177 4.340 0.000 0.000 0.235 157 R C 1.897 178.165 176.300 -0.054 0.000 1.131 157 R CA 1.565 57.640 56.100 -0.041 0.000 0.960 157 R CB -0.008 30.272 30.300 -0.033 0.000 0.856 157 R HN 0.379 nan 8.270 nan 0.000 0.436 158 E N -0.124 120.034 120.200 -0.070 0.000 2.474 158 E HA 0.007 4.357 4.350 0.000 0.000 0.194 158 E C -0.362 176.164 176.600 -0.124 0.000 1.041 158 E CA -0.124 56.220 56.400 -0.093 0.000 0.874 158 E CB 0.466 30.107 29.700 -0.099 0.000 0.914 158 E HN 0.136 nan 8.360 nan 0.000 0.498 159 R N 1.251 121.686 120.500 -0.108 0.000 3.264 159 R HA -0.141 4.199 4.340 0.000 0.000 0.251 159 R C -0.942 175.248 176.300 -0.182 0.000 0.971 159 R CA 0.691 56.722 56.100 -0.116 0.000 0.658 159 R CB -1.245 28.994 30.300 -0.102 0.000 1.095 159 R HN -0.036 nan 8.270 nan 0.000 0.443 160 K N -0.447 119.837 120.400 -0.194 0.000 2.482 160 K HA 0.533 4.853 4.320 0.000 0.000 0.257 160 K C -2.634 173.887 176.600 -0.130 0.000 0.969 160 K CA -2.185 53.930 56.287 -0.287 0.000 0.842 160 K CB 2.106 34.335 32.500 -0.451 0.000 1.359 160 K HN -0.155 nan 8.250 nan 0.000 0.441 161 P HA 0.323 nan 4.420 nan 0.000 0.276 161 P C -1.135 176.192 177.300 0.045 0.000 1.252 161 P CA -0.371 62.733 63.100 0.006 0.000 0.802 161 P CB 1.023 32.739 31.700 0.026 0.000 1.035 162 A N 1.278 124.129 122.820 0.052 0.000 2.527 162 A HA 0.681 5.001 4.320 0.000 0.000 0.293 162 A C -1.912 175.755 177.584 0.139 0.000 1.117 162 A CA -0.630 51.456 52.037 0.081 0.000 0.723 162 A CB 1.348 20.364 19.000 0.025 0.000 1.313 162 A HN 0.594 nan 8.150 nan 0.000 0.411 163 Y N 0.272 120.580 120.300 0.014 0.000 2.462 163 Y HA 0.755 5.305 4.550 0.000 0.000 0.346 163 Y C -1.554 174.363 175.900 0.028 0.000 0.976 163 Y CA -0.920 57.190 58.100 0.017 0.000 1.044 163 Y CB 1.517 39.984 38.460 0.013 0.000 1.230 163 Y HN 0.674 nan 8.280 nan 0.000 0.455 164 L N 5.523 126.351 121.223 -0.659 0.000 2.408 164 L HA 0.405 4.745 4.340 0.000 0.000 0.268 164 L C -1.442 174.968 176.870 -0.767 0.000 0.986 164 L CA -0.875 53.638 54.840 -0.544 0.000 0.820 164 L CB 1.976 43.898 42.059 -0.228 0.000 1.303 164 L HN 0.714 nan 8.230 nan 0.000 0.411 165 D N 3.931 124.070 120.400 -0.435 0.000 2.193 165 D HA 0.558 5.199 4.640 0.000 0.000 0.244 165 D C -0.595 175.647 176.300 -0.097 0.000 1.064 165 D CA 0.038 53.925 54.000 -0.189 0.000 0.845 165 D CB 2.263 43.073 40.800 0.016 0.000 1.148 165 D HN 0.228 nan 8.370 nan 0.000 0.464 166 I N 1.686 122.215 120.570 -0.068 0.000 2.439 166 I HA 0.351 4.521 4.170 0.000 0.000 0.285 166 I C 0.272 176.367 176.117 -0.036 0.000 1.021 166 I CA -1.062 60.214 61.300 -0.042 0.000 1.091 166 I CB 1.876 39.855 38.000 -0.035 0.000 1.242 166 I HN 0.289 nan 8.210 nan 0.000 0.439 167 A N 4.540 127.337 122.820 -0.037 0.000 2.546 167 A HA 0.031 4.351 4.320 0.000 0.000 0.243 167 A C 1.508 179.088 177.584 -0.008 0.000 1.063 167 A CA -0.002 52.009 52.037 -0.044 0.000 0.757 167 A CB -0.009 18.975 19.000 -0.026 0.000 0.991 167 A HN 1.134 nan 8.150 nan 0.000 0.503 168 C N 2.292 121.604 119.300 0.020 0.000 2.403 168 C HA -0.158 4.302 4.460 0.000 0.000 0.277 168 C C 2.089 177.102 174.990 0.040 0.000 1.248 168 C CA 1.098 60.154 59.018 0.063 0.000 1.762 168 C CB -1.403 26.423 27.740 0.143 0.000 2.014 168 C HN 0.918 nan 8.230 nan 0.000 0.486 169 N N 1.637 120.355 118.700 0.031 0.000 2.512 169 N HA -0.011 4.729 4.740 0.000 0.000 0.183 169 N C 1.298 176.816 175.510 0.012 0.000 1.073 169 N CA 0.980 54.044 53.050 0.022 0.000 0.911 169 N CB -0.538 37.963 38.487 0.024 0.000 0.964 169 N HN 0.612 nan 8.380 nan 0.000 0.447 170 I N 0.453 121.027 120.570 0.007 0.000 3.462 170 I HA 0.130 4.300 4.170 0.000 0.000 0.290 170 I C 2.309 178.421 176.117 -0.008 0.000 1.236 170 I CA 0.161 61.461 61.300 -0.001 0.000 1.418 170 I CB 0.050 38.048 38.000 -0.005 0.000 1.102 170 I HN 0.077 nan 8.210 nan 0.000 0.441 171 A N -0.158 122.659 122.820 -0.006 0.000 1.986 171 A HA -0.227 4.093 4.320 0.000 0.000 0.220 171 A C 2.378 179.949 177.584 -0.021 0.000 1.171 171 A CA 2.302 54.331 52.037 -0.013 0.000 0.640 171 A CB -0.618 18.381 19.000 -0.003 0.000 0.811 171 A HN 0.368 nan 8.150 nan 0.000 0.451 172 S N -0.366 115.326 115.700 -0.012 0.000 2.527 172 S HA 0.042 4.512 4.470 0.000 0.000 0.222 172 S C 0.577 175.172 174.600 -0.010 0.000 0.985 172 S CA -0.088 58.104 58.200 -0.013 0.000 0.921 172 S CB -0.079 63.120 63.200 -0.003 0.000 0.772 172 S HN 0.544 nan 8.310 nan 0.000 0.529 173 E N 2.363 122.559 120.200 -0.006 0.000 2.383 173 E HA 0.184 4.534 4.350 0.000 0.000 0.264 173 E C -2.541 174.066 176.600 0.011 0.000 1.050 173 E CA -2.256 54.147 56.400 0.004 0.000 0.896 173 E CB 0.067 29.770 29.700 0.005 0.000 0.982 173 E HN 0.102 nan 8.360 nan 0.000 0.424 174 P HA -0.019 nan 4.420 nan 0.000 0.267 174 P C -0.425 176.912 177.300 0.062 0.000 1.200 174 P CA -0.003 63.130 63.100 0.055 0.000 0.772 174 P CB 0.561 32.293 31.700 0.054 0.000 0.855 175 C N 2.866 122.238 119.300 0.119 0.000 3.082 175 C HA 0.496 4.956 4.460 0.000 0.000 0.324 175 C C -0.107 174.998 174.990 0.192 0.000 1.210 175 C CA -0.588 58.497 59.018 0.112 0.000 1.366 175 C CB 0.861 28.655 27.740 0.091 0.000 1.756 175 C HN 0.610 nan 8.230 nan 0.000 0.485 176 V N 3.507 123.475 119.914 0.090 0.000 3.237 176 V HA 0.486 4.606 4.120 0.000 0.000 0.305 176 V C 0.224 176.432 176.094 0.189 0.000 1.096 176 V CA -0.061 62.288 62.300 0.082 0.000 1.130 176 V CB 0.149 31.986 31.823 0.025 0.000 1.048 176 V HN 0.949 nan 8.190 nan 0.000 0.484 177 R N 2.571 123.055 120.500 -0.027 0.000 2.457 177 R HA 0.520 4.860 4.340 0.000 0.000 0.284 177 R C -2.396 173.912 176.300 0.014 0.000 1.024 177 R CA -1.696 54.274 56.100 -0.216 0.000 1.025 177 R CB 1.004 30.962 30.300 -0.570 0.000 1.063 177 R HN 0.705 nan 8.270 nan 0.000 0.493 178 P HA 0.096 nan 4.420 nan 0.000 0.275 178 P C -0.281 176.948 177.300 -0.118 0.000 1.227 178 P CA -0.307 62.679 63.100 -0.189 0.000 0.781 178 P CB 1.045 32.405 31.700 -0.566 0.000 0.906 179 G N 3.202 111.965 108.800 -0.062 0.000 2.562 179 G HA2 0.444 4.404 3.960 0.000 0.000 0.275 179 G HA3 0.444 4.404 3.960 0.000 0.000 0.275 179 G C -2.312 172.553 174.900 -0.057 0.000 1.196 179 G CA -1.161 43.909 45.100 -0.051 0.000 0.908 179 G HN 0.417 nan 8.290 nan 0.000 0.524 180 P HA 0.304 nan 4.420 nan 0.000 0.271 180 P C -0.311 176.970 177.300 -0.031 0.000 1.218 180 P CA -0.098 62.978 63.100 -0.040 0.000 0.780 180 P CB 1.364 33.045 31.700 -0.032 0.000 0.901 181 V N -1.679 118.217 119.914 -0.030 0.000 2.962 181 V HA 0.422 4.542 4.120 0.000 0.000 0.313 181 V C 1.259 177.343 176.094 -0.017 0.000 1.099 181 V CA -0.556 61.731 62.300 -0.021 0.000 0.971 181 V CB 1.234 33.044 31.823 -0.023 0.000 1.028 181 V HN 0.485 nan 8.190 nan 0.000 0.430 182 S N 1.238 116.931 115.700 -0.011 0.000 2.348 182 S HA 0.047 4.518 4.470 0.000 0.000 0.221 182 S C 0.923 175.517 174.600 -0.010 0.000 1.033 182 S CA 1.719 59.914 58.200 -0.009 0.000 1.010 182 S CB -0.140 63.058 63.200 -0.005 0.000 0.891 182 S HN 1.525 nan 8.310 nan 0.000 0.442 183 S N -1.341 114.353 115.700 -0.009 0.000 2.552 183 S HA 0.435 4.905 4.470 0.000 0.000 0.272 183 S C -0.641 173.954 174.600 -0.009 0.000 1.150 183 S CA -0.688 57.506 58.200 -0.010 0.000 0.849 183 S CB 0.675 63.871 63.200 -0.007 0.000 1.113 183 S HN 0.059 nan 8.310 nan 0.000 0.458 184 L N 2.223 123.440 121.223 -0.011 0.000 2.558 184 L HA 0.484 4.824 4.340 0.000 0.000 0.225 184 L C 0.314 177.179 176.870 -0.009 0.000 1.128 184 L CA 0.678 55.512 54.840 -0.010 0.000 0.868 184 L CB -0.498 41.553 42.059 -0.014 0.000 1.006 184 L HN 0.689 nan 8.230 nan 0.000 0.454 185 L N 0.531 121.749 121.223 -0.009 0.000 2.265 185 L HA 0.450 4.790 4.340 0.000 0.000 0.288 185 L C -0.005 176.862 176.870 -0.005 0.000 1.058 185 L CA 0.012 54.846 54.840 -0.010 0.000 0.809 185 L CB 0.902 42.953 42.059 -0.012 0.000 1.179 185 L HN 0.193 nan 8.230 nan 0.000 0.429 186 S N 3.794 119.492 115.700 -0.004 0.000 2.775 186 S HA 0.542 5.012 4.470 0.000 0.000 0.277 186 S C -0.696 173.905 174.600 0.001 0.000 1.156 186 S CA -0.963 57.239 58.200 0.002 0.000 1.081 186 S CB 0.860 64.065 63.200 0.007 0.000 1.054 186 S HN 0.671 nan 8.310 nan 0.000 0.482 187 E N 3.216 123.417 120.200 0.002 0.000 2.392 187 E HA 0.327 4.677 4.350 0.000 0.000 0.256 187 E C -2.171 174.434 176.600 0.009 0.000 1.145 187 E CA -1.688 54.714 56.400 0.002 0.000 0.929 187 E CB -0.233 29.470 29.700 0.005 0.000 0.998 187 E HN 0.497 nan 8.360 nan 0.000 0.442 188 P HA -0.002 nan 4.420 nan 0.000 0.271 188 P C -0.404 176.907 177.300 0.019 0.000 1.218 188 P CA -0.105 63.002 63.100 0.012 0.000 0.780 188 P CB 0.396 32.099 31.700 0.004 0.000 0.901 189 E N 2.688 122.905 120.200 0.027 0.000 2.452 189 E HA 0.060 4.411 4.350 0.000 0.000 0.261 189 E C 0.175 176.792 176.600 0.028 0.000 0.987 189 E CA -0.634 55.788 56.400 0.037 0.000 0.926 189 E CB 0.422 30.152 29.700 0.050 0.000 0.934 189 E HN 0.336 nan 8.360 nan 0.000 0.452 190 I N 2.675 123.248 120.570 0.006 0.000 2.529 190 I HA 0.014 4.184 4.170 0.000 0.000 0.284 190 I C -0.285 175.773 176.117 -0.097 0.000 1.082 190 I CA 0.014 61.282 61.300 -0.052 0.000 1.406 190 I CB 0.963 38.891 38.000 -0.121 0.000 1.405 190 I HN 0.733 nan 8.210 nan 0.000 0.548 191 D N 6.626 127.022 120.400 -0.007 0.000 2.352 191 D HA 0.064 4.704 4.640 0.000 0.000 0.245 191 D C 0.798 177.104 176.300 0.010 0.000 1.224 191 D CA 0.004 54.033 54.000 0.048 0.000 0.879 191 D CB 0.390 41.258 40.800 0.113 0.000 1.057 191 D HN 0.578 nan 8.370 nan 0.000 0.491 192 H N 1.320 120.440 119.070 0.084 0.000 2.428 192 H HA -0.049 4.507 4.556 0.000 0.000 0.296 192 H C 1.761 177.117 175.328 0.046 0.000 1.062 192 H CA 1.482 57.559 56.048 0.048 0.000 1.350 192 H CB 0.521 30.300 29.762 0.028 0.000 1.403 192 H HN 0.343 nan 8.280 nan 0.000 0.533 193 T N -0.984 113.669 114.554 0.165 0.000 2.708 193 T HA -0.212 4.138 4.350 0.000 0.000 0.266 193 T C 2.265 177.049 174.700 0.140 0.000 1.037 193 T CA 1.557 63.734 62.100 0.129 0.000 1.146 193 T CB -0.364 68.572 68.868 0.114 0.000 0.865 193 T HN 0.279 nan 8.240 nan 0.000 0.435 194 S N 0.479 116.288 115.700 0.182 0.000 2.368 194 S HA 0.067 4.537 4.470 0.000 0.000 0.224 194 S C 1.980 176.699 174.600 0.197 0.000 1.029 194 S CA 0.506 58.879 58.200 0.288 0.000 0.988 194 S CB -0.504 62.920 63.200 0.374 0.000 0.838 194 S HN 0.379 nan 8.310 nan 0.000 0.462 195 L N 1.348 122.566 121.223 -0.009 0.000 2.012 195 L HA -0.151 4.190 4.340 0.000 0.000 0.210 195 L C 2.659 179.387 176.870 -0.238 0.000 1.073 195 L CA 1.948 56.521 54.840 -0.444 0.000 0.748 195 L CB -0.547 41.278 42.059 -0.391 0.000 0.891 195 L HN 0.387 nan 8.230 nan 0.000 0.431 196 K N -0.329 120.023 120.400 -0.081 0.000 2.057 196 K HA -0.204 4.116 4.320 0.000 0.000 0.207 196 K C 1.935 178.494 176.600 -0.070 0.000 1.049 196 K CA 1.461 57.717 56.287 -0.053 0.000 0.931 196 K CB -0.061 32.444 32.500 0.009 0.000 0.714 196 K HN 0.401 nan 8.250 nan 0.000 0.440 197 A N 0.877 123.677 122.820 -0.034 0.000 1.930 197 A HA -0.046 4.274 4.320 0.000 0.000 0.217 197 A C 2.266 179.625 177.584 -0.376 0.000 1.175 197 A CA 1.690 53.702 52.037 -0.042 0.000 0.627 197 A CB -0.571 18.543 19.000 0.190 0.000 0.815 197 A HN 0.472 nan 8.150 nan 0.000 0.443 198 A N -0.535 121.949 122.820 -0.560 0.000 1.898 198 A HA 0.050 4.370 4.320 0.000 0.000 0.216 198 A C 2.215 179.682 177.584 -0.195 0.000 1.181 198 A CA 1.678 53.254 52.037 -0.768 0.000 0.620 198 A CB -0.851 17.934 19.000 -0.358 0.000 0.819 198 A HN 0.350 nan 8.150 nan 0.000 0.442 199 V N 0.676 120.528 119.914 -0.103 0.000 2.307 199 V HA -0.238 3.882 4.120 0.000 0.000 0.245 199 V C 2.200 178.230 176.094 -0.106 0.000 1.045 199 V CA 2.294 64.526 62.300 -0.114 0.000 1.024 199 V CB -0.897 30.805 31.823 -0.201 0.000 0.651 199 V HN 0.473 nan 8.190 nan 0.000 0.449 200 D N 0.618 120.956 120.400 -0.104 0.000 2.104 200 D HA -0.165 4.475 4.640 0.000 0.000 0.194 200 D C 2.200 178.469 176.300 -0.051 0.000 0.994 200 D CA 1.812 55.772 54.000 -0.066 0.000 0.830 200 D CB -0.409 40.365 40.800 -0.043 0.000 0.959 200 D HN 0.443 nan 8.370 nan 0.000 0.452 201 A N -0.014 122.757 122.820 -0.081 0.000 1.930 201 A HA -0.131 4.189 4.320 0.000 0.000 0.217 201 A C 2.324 179.909 177.584 0.002 0.000 1.175 201 A CA 2.009 54.029 52.037 -0.028 0.000 0.627 201 A CB -0.693 18.286 19.000 -0.035 0.000 0.815 201 A HN 0.251 nan 8.150 nan 0.000 0.443 202 T N -0.812 113.742 114.554 0.000 0.000 2.896 202 T HA -0.034 4.316 4.350 0.000 0.000 0.263 202 T C 1.855 176.559 174.700 0.006 0.000 1.050 202 T CA 1.229 63.360 62.100 0.052 0.000 1.140 202 T CB -0.269 68.699 68.868 0.166 0.000 0.877 202 T HN 0.117 nan 8.240 nan 0.000 0.457 203 V N 1.827 121.721 119.914 -0.033 0.000 2.307 203 V HA -0.151 3.969 4.120 0.000 0.000 0.245 203 V C 2.936 179.019 176.094 -0.019 0.000 1.045 203 V CA 1.738 64.013 62.300 -0.041 0.000 1.024 203 V CB -1.199 30.588 31.823 -0.061 0.000 0.651 203 V HN 0.523 nan 8.190 nan 0.000 0.449 204 A N -0.311 122.502 122.820 -0.012 0.000 1.873 204 A HA -0.260 4.060 4.320 0.000 0.000 0.218 204 A C 2.184 179.773 177.584 0.008 0.000 1.193 204 A CA 2.374 54.411 52.037 -0.000 0.000 0.629 204 A CB -0.723 18.281 19.000 0.007 0.000 0.826 204 A HN 0.443 nan 8.150 nan 0.000 0.447 205 L N -0.362 120.871 121.223 0.017 0.000 2.012 205 L HA -0.138 4.202 4.340 0.000 0.000 0.210 205 L C 2.414 179.293 176.870 0.015 0.000 1.073 205 L CA 1.706 56.559 54.840 0.022 0.000 0.748 205 L CB -0.418 41.664 42.059 0.037 0.000 0.891 205 L HN 0.437 nan 8.230 nan 0.000 0.431 206 L N -0.996 120.233 121.223 0.010 0.000 2.083 206 L HA -0.238 4.102 4.340 0.000 0.000 0.209 206 L C 2.483 179.352 176.870 -0.001 0.000 1.083 206 L CA 1.416 56.258 54.840 0.003 0.000 0.752 206 L CB -0.558 41.498 42.059 -0.005 0.000 0.899 206 L HN 0.345 nan 8.230 nan 0.000 0.433 207 E N 0.591 120.789 120.200 -0.003 0.000 2.038 207 E HA -0.247 4.104 4.350 0.000 0.000 0.195 207 E C 1.802 178.402 176.600 0.000 0.000 1.000 207 E CA 1.567 57.965 56.400 -0.004 0.000 0.803 207 E CB -0.035 29.661 29.700 -0.006 0.000 0.750 207 E HN 0.495 nan 8.360 nan 0.000 0.448 208 K N 0.750 121.152 120.400 0.003 0.000 2.569 208 K HA 0.125 4.445 4.320 0.000 0.000 0.193 208 K C 0.014 176.616 176.600 0.004 0.000 1.026 208 K CA 0.089 56.378 56.287 0.004 0.000 1.093 208 K CB 0.420 32.923 32.500 0.006 0.000 0.849 208 K HN -0.150 nan 8.250 nan 0.000 0.509 209 S N 0.631 116.334 115.700 0.004 0.000 2.601 209 S HA 0.375 4.845 4.470 0.000 0.000 0.271 209 S C 0.843 175.444 174.600 0.002 0.000 1.305 209 S CA -0.442 57.760 58.200 0.003 0.000 1.022 209 S CB 1.689 64.891 63.200 0.003 0.000 0.940 209 S HN 0.397 nan 8.310 nan 0.000 0.525 210 A N 1.626 124.446 122.820 0.001 0.000 1.938 210 A HA 0.310 4.630 4.320 0.000 0.000 0.207 210 A C 1.040 178.623 177.584 -0.001 0.000 1.292 210 A CA 0.501 52.539 52.037 0.000 0.000 0.700 210 A CB -0.265 18.735 19.000 0.000 0.000 0.947 210 A HN 0.958 nan 8.150 nan 0.000 0.476 211 S N 0.420 116.118 115.700 -0.003 0.000 2.259 211 S HA 0.583 5.053 4.470 0.000 0.000 0.181 211 S C -3.285 171.309 174.600 -0.010 0.000 1.589 211 S CA -1.462 56.735 58.200 -0.006 0.000 1.234 211 S CB 1.049 64.245 63.200 -0.007 0.000 1.119 211 S HN 0.074 nan 8.310 nan 0.000 0.458 212 P HA 0.414 nan 4.420 nan 0.000 0.275 212 P C -0.709 176.579 177.300 -0.022 0.000 1.227 212 P CA -0.433 62.660 63.100 -0.011 0.000 0.781 212 P CB 1.123 32.820 31.700 -0.004 0.000 0.906 213 V N 3.758 123.653 119.914 -0.032 0.000 2.769 213 V HA 0.435 4.555 4.120 0.000 0.000 0.312 213 V C 0.186 176.248 176.094 -0.053 0.000 1.061 213 V CA -0.677 61.591 62.300 -0.053 0.000 0.931 213 V CB 1.882 33.660 31.823 -0.075 0.000 1.010 213 V HN 0.483 nan 8.190 nan 0.000 0.433 214 M N 4.390 123.943 119.600 -0.077 0.000 2.209 214 M HA 0.537 5.017 4.480 0.000 0.000 0.355 214 M C -1.170 175.071 176.300 -0.097 0.000 1.171 214 M CA -0.540 54.711 55.300 -0.081 0.000 1.069 214 M CB 1.530 34.057 32.600 -0.121 0.000 1.622 214 M HN 0.479 nan 8.290 nan 0.000 0.459 215 L N 5.642 126.835 121.223 -0.049 0.000 2.343 215 L HA 0.594 4.934 4.340 0.000 0.000 0.278 215 L C -1.586 175.284 176.870 -0.000 0.000 0.996 215 L CA -0.217 54.609 54.840 -0.025 0.000 0.831 215 L CB 1.092 43.156 42.059 0.008 0.000 1.232 215 L HN 0.621 nan 8.230 nan 0.000 0.413 216 L N 4.944 126.161 121.223 -0.010 0.000 2.309 216 L HA 0.797 5.137 4.340 0.000 0.000 0.282 216 L C 0.697 177.575 176.870 0.013 0.000 1.036 216 L CA -0.513 54.337 54.840 0.017 0.000 0.806 216 L CB 1.436 43.518 42.059 0.039 0.000 1.220 216 L HN 0.761 nan 8.230 nan 0.000 0.429 217 G N -0.093 108.717 108.800 0.016 0.000 2.667 217 G HA2 0.365 4.325 3.960 0.000 0.000 0.310 217 G HA3 0.365 4.325 3.960 0.000 0.000 0.310 217 G C 0.562 175.502 174.900 0.067 0.000 1.259 217 G CA -0.095 44.977 45.100 -0.046 0.000 1.019 217 G HN 0.634 nan 8.290 nan 0.000 0.496 218 S N -1.250 114.446 115.700 -0.006 0.000 2.607 218 S HA 0.035 4.505 4.470 0.000 0.000 0.224 218 S C 1.331 176.059 174.600 0.213 0.000 0.969 218 S CA 0.456 58.733 58.200 0.129 0.000 0.927 218 S CB 0.019 63.173 63.200 -0.076 0.000 0.772 218 S HN 0.499 nan 8.310 nan 0.000 0.533 219 K N 0.232 120.676 120.400 0.073 0.000 2.417 219 K HA 0.294 4.614 4.320 0.000 0.000 0.196 219 K C 1.209 177.784 176.600 -0.041 0.000 1.023 219 K CA -0.159 56.133 56.287 0.008 0.000 1.122 219 K CB -0.062 32.422 32.500 -0.028 0.000 0.850 219 K HN 0.214 nan 8.250 nan 0.000 0.521 220 L N 1.413 122.617 121.223 -0.031 0.000 2.083 220 L HA -0.132 4.208 4.340 0.000 0.000 0.209 220 L C 2.318 179.000 176.870 -0.312 0.000 1.083 220 L CA 1.722 56.484 54.840 -0.130 0.000 0.752 220 L CB -0.245 41.792 42.059 -0.036 0.000 0.899 220 L HN 0.074 nan 8.230 nan 0.000 0.433 221 R N -0.991 119.145 120.500 -0.607 0.000 2.062 221 R HA -0.080 4.260 4.340 0.000 0.000 0.229 221 R C 2.217 178.361 176.300 -0.261 0.000 1.128 221 R CA 1.202 56.968 56.100 -0.557 0.000 0.960 221 R CB -0.358 29.466 30.300 -0.794 0.000 0.855 221 R HN 0.420 nan 8.270 nan 0.000 0.432 222 A N 0.717 123.427 122.820 -0.183 0.000 1.940 222 A HA -0.109 4.211 4.320 0.000 0.000 0.219 222 A C 2.179 179.706 177.584 -0.094 0.000 1.176 222 A CA 1.713 53.684 52.037 -0.110 0.000 0.631 222 A CB -0.698 18.252 19.000 -0.083 0.000 0.814 222 A HN 0.513 nan 8.150 nan 0.000 0.446 223 A N -0.932 121.832 122.820 -0.093 0.000 2.235 223 A HA 0.168 4.488 4.320 0.000 0.000 0.208 223 A C 0.961 178.512 177.584 -0.056 0.000 1.172 223 A CA 0.843 52.845 52.037 -0.059 0.000 0.786 223 A CB -0.726 18.252 19.000 -0.037 0.000 0.804 223 A HN 0.805 nan 8.150 nan 0.000 0.479 224 N N -2.060 116.587 118.700 -0.088 0.000 2.705 224 N HA -0.220 4.520 4.740 0.000 0.000 0.255 224 N C 0.197 175.672 175.510 -0.059 0.000 1.008 224 N CA 1.017 54.019 53.050 -0.080 0.000 0.742 224 N CB -1.285 37.170 38.487 -0.054 0.000 0.906 224 N HN 0.644 nan 8.380 nan 0.000 0.541 225 A N -0.110 122.666 122.820 -0.073 0.000 2.609 225 A HA 0.372 4.692 4.320 0.000 0.000 0.286 225 A C 1.623 179.191 177.584 -0.027 0.000 1.138 225 A CA -0.337 51.683 52.037 -0.029 0.000 0.960 225 A CB 0.175 19.174 19.000 -0.001 0.000 1.208 225 A HN 0.295 nan 8.150 nan 0.000 0.541 226 L N -0.649 120.536 121.223 -0.064 0.000 1.988 226 L HA -0.150 4.190 4.340 0.000 0.000 0.207 226 L C 3.032 179.900 176.870 -0.004 0.000 1.071 226 L CA 1.632 56.447 54.840 -0.041 0.000 0.744 226 L CB -0.655 41.349 42.059 -0.092 0.000 0.893 226 L HN 0.448 nan 8.230 nan 0.000 0.433 227 A N 0.119 122.926 122.820 -0.022 0.000 1.902 227 A HA -0.162 4.158 4.320 0.000 0.000 0.217 227 A C 2.520 180.109 177.584 0.008 0.000 1.181 227 A CA 1.757 53.785 52.037 -0.014 0.000 0.623 227 A CB -0.730 18.256 19.000 -0.022 0.000 0.818 227 A HN 0.420 nan 8.150 nan 0.000 0.443 228 A N -1.111 121.715 122.820 0.010 0.000 1.933 228 A HA -0.100 4.220 4.320 0.000 0.000 0.218 228 A C 2.294 179.902 177.584 0.039 0.000 1.175 228 A CA 2.321 54.368 52.037 0.017 0.000 0.628 228 A CB -1.229 17.780 19.000 0.016 0.000 0.814 228 A HN 0.429 nan 8.150 nan 0.000 0.444 229 T N 0.127 114.720 114.554 0.066 0.000 2.746 229 T HA -0.146 4.204 4.350 0.000 0.000 0.267 229 T C 1.836 176.642 174.700 0.176 0.000 1.039 229 T CA 1.705 63.872 62.100 0.112 0.000 1.142 229 T CB -0.260 68.696 68.868 0.147 0.000 0.866 229 T HN 0.906 nan 8.240 nan 0.000 0.444 230 E N 0.418 120.723 120.200 0.176 0.000 2.358 230 E HA -0.055 4.295 4.350 0.000 0.000 0.195 230 E C 1.803 178.483 176.600 0.133 0.000 1.010 230 E CA 0.997 57.505 56.400 0.179 0.000 0.856 230 E CB -0.326 29.333 29.700 -0.068 0.000 0.795 230 E HN 0.266 nan 8.360 nan 0.000 0.504 231 T N 1.391 115.993 114.554 0.081 0.000 2.777 231 T HA -0.113 4.237 4.350 0.000 0.000 0.266 231 T C 1.667 176.402 174.700 0.059 0.000 1.040 231 T CA 1.133 63.268 62.100 0.060 0.000 1.141 231 T CB -0.229 68.653 68.868 0.024 0.000 0.868 231 T HN 0.132 nan 8.240 nan 0.000 0.444 232 L N 1.528 122.779 121.223 0.047 0.000 2.046 232 L HA 0.094 4.435 4.340 0.000 0.000 0.208 232 L C 2.562 179.464 176.870 0.053 0.000 1.077 232 L CA 1.799 56.653 54.840 0.024 0.000 0.747 232 L CB -0.947 41.113 42.059 0.001 0.000 0.896 232 L HN 0.218 nan 8.230 nan 0.000 0.432 233 A N -0.987 121.891 122.820 0.097 0.000 1.972 233 A HA -0.191 4.129 4.320 0.000 0.000 0.219 233 A C 1.947 179.652 177.584 0.201 0.000 1.169 233 A CA 1.736 53.845 52.037 0.119 0.000 0.635 233 A CB -0.711 18.364 19.000 0.125 0.000 0.810 233 A HN 0.530 nan 8.150 nan 0.000 0.446 234 D N -0.475 120.053 120.400 0.214 0.000 2.144 234 D HA -0.109 4.531 4.640 0.000 0.000 0.200 234 D C 1.927 178.289 176.300 0.103 0.000 0.978 234 D CA 1.552 55.665 54.000 0.187 0.000 0.833 234 D CB -0.104 40.782 40.800 0.144 0.000 0.961 234 D HN 0.442 nan 8.370 nan 0.000 0.470 235 K N 0.561 121.002 120.400 0.068 0.000 2.031 235 K HA 0.053 4.373 4.320 0.000 0.000 0.205 235 K C 2.123 178.742 176.600 0.032 0.000 1.049 235 K CA 0.587 56.894 56.287 0.034 0.000 0.939 235 K CB -0.355 32.151 32.500 0.009 0.000 0.717 235 K HN 0.047 nan 8.250 nan 0.000 0.438 236 L N 0.345 121.590 121.223 0.036 0.000 2.141 236 L HA -0.112 4.228 4.340 0.000 0.000 0.209 236 L C 0.691 177.585 176.870 0.040 0.000 1.094 236 L CA 0.946 55.802 54.840 0.027 0.000 0.763 236 L CB -0.107 41.961 42.059 0.016 0.000 0.908 236 L HN 0.391 nan 8.230 nan 0.000 0.437 237 Q N -1.661 118.181 119.800 0.071 0.000 2.324 237 Q HA -0.247 4.093 4.340 0.000 0.000 0.200 237 Q C 0.576 176.621 176.000 0.076 0.000 0.645 237 Q CA 1.253 57.105 55.803 0.082 0.000 1.377 237 Q CB -2.716 26.053 28.738 0.052 0.000 1.486 237 Q HN 0.713 nan 8.270 nan 0.000 0.796 238 C N -1.145 118.188 119.300 0.054 0.000 2.396 238 C HA 0.845 5.305 4.460 0.000 0.000 0.359 238 C C 1.257 176.258 174.990 0.019 0.000 1.307 238 C CA -0.287 58.746 59.018 0.025 0.000 2.392 238 C CB 0.553 28.294 27.740 0.001 0.000 2.245 238 C HN 0.505 nan 8.230 nan 0.000 0.615 239 A N 0.859 123.672 122.820 -0.012 0.000 2.477 239 A HA 0.526 4.846 4.320 0.000 0.000 0.246 239 A C -0.145 177.376 177.584 -0.104 0.000 1.078 239 A CA -0.116 51.896 52.037 -0.042 0.000 0.770 239 A CB -0.288 18.678 19.000 -0.056 0.000 1.011 239 A HN 1.184 nan 8.150 nan 0.000 0.494 240 V N 3.345 123.164 119.914 -0.159 0.000 2.409 240 V HA 0.605 4.726 4.120 0.000 0.000 0.291 240 V C 0.415 176.330 176.094 -0.298 0.000 1.020 240 V CA 0.025 62.136 62.300 -0.316 0.000 0.848 240 V CB 1.448 32.851 31.823 -0.700 0.000 0.990 240 V HN 1.126 nan 8.190 nan 0.000 0.430 241 T N 2.726 117.139 114.554 -0.236 0.000 2.924 241 T HA 0.868 5.218 4.350 0.000 0.000 0.291 241 T C -0.604 174.058 174.700 -0.063 0.000 1.045 241 T CA -0.736 61.257 62.100 -0.179 0.000 1.015 241 T CB 2.088 70.891 68.868 -0.108 0.000 1.103 241 T HN 0.605 nan 8.240 nan 0.000 0.496 242 I N -0.838 119.742 120.570 0.018 0.000 2.603 242 I HA 0.612 4.782 4.170 0.000 0.000 0.300 242 I C -0.075 176.050 176.117 0.014 0.000 1.017 242 I CA -1.539 59.787 61.300 0.043 0.000 1.098 242 I CB 1.806 39.869 38.000 0.105 0.000 1.279 242 I HN 0.535 nan 8.210 nan 0.000 0.437 243 M N 3.015 122.584 119.600 -0.052 0.000 2.247 243 M HA 0.348 4.828 4.480 0.000 0.000 0.326 243 M C 1.489 177.560 176.300 -0.382 0.000 1.134 243 M CA -0.235 54.962 55.300 -0.171 0.000 1.136 243 M CB 1.391 33.882 32.600 -0.181 0.000 1.454 243 M HN 0.959 nan 8.290 nan 0.000 0.467 244 A N 1.762 124.158 122.820 -0.708 0.000 1.884 244 A HA -0.196 4.124 4.320 0.000 0.000 0.219 244 A C 2.045 179.176 177.584 -0.756 0.000 1.197 244 A CA 2.598 54.068 52.037 -0.944 0.000 0.637 244 A CB -1.144 16.671 19.000 -1.976 0.000 0.827 244 A HN 0.959 nan 8.150 nan 0.000 0.450 245 A N -1.280 121.105 122.820 -0.725 0.000 2.239 245 A HA 0.429 4.749 4.320 0.000 0.000 0.209 245 A C 1.816 179.026 177.584 -0.624 0.000 1.171 245 A CA 1.319 52.983 52.037 -0.622 0.000 0.768 245 A CB -0.575 18.116 19.000 -0.514 0.000 0.790 245 A HN 1.167 nan 8.150 nan 0.000 0.478 246 A N -0.600 121.871 122.820 -0.581 0.000 2.423 246 A HA 0.321 4.641 4.320 0.000 0.000 0.246 246 A C 0.812 177.982 177.584 -0.690 0.000 1.278 246 A CA -0.193 51.408 52.037 -0.725 0.000 0.903 246 A CB -0.347 18.522 19.000 -0.219 0.000 0.997 246 A HN 0.358 nan 8.150 nan 0.000 0.510 247 K N 0.387 120.457 120.400 -0.548 0.000 2.453 247 K HA 0.302 4.622 4.320 0.000 0.000 0.280 247 K C 1.202 177.606 176.600 -0.326 0.000 1.045 247 K CA 1.251 57.343 56.287 -0.325 0.000 1.059 247 K CB -0.220 32.128 32.500 -0.255 0.000 0.901 247 K HN 0.761 nan 8.250 nan 0.000 0.475 248 G N 3.964 112.684 108.800 -0.134 0.000 2.194 248 G HA2 -0.218 3.742 3.960 0.000 0.000 0.236 248 G HA3 -0.218 3.742 3.960 0.000 0.000 0.236 248 G C 0.299 175.322 174.900 0.205 0.000 0.987 248 G CA -0.006 45.084 45.100 -0.017 0.000 0.635 248 G HN 0.569 nan 8.290 nan 0.000 0.520 249 F N -0.194 119.760 119.950 0.006 0.000 2.811 249 F HA 0.568 5.095 4.527 0.000 0.000 0.301 249 F C 0.755 176.628 175.800 0.122 0.000 1.151 249 F CA -0.696 57.326 58.000 0.036 0.000 1.412 249 F CB -0.340 38.678 39.000 0.030 0.000 1.113 249 F HN 0.167 nan 8.300 nan 0.000 0.579 250 F N 1.451 121.452 119.950 0.084 0.000 2.596 250 F HA 0.470 4.997 4.527 0.000 0.000 0.311 250 F C -2.621 173.088 175.800 -0.150 0.000 1.116 250 F CA -2.798 55.192 58.000 -0.017 0.000 0.957 250 F CB 1.644 40.660 39.000 0.026 0.000 1.250 250 F HN -0.324 nan 8.300 nan 0.000 0.444 251 P HA 0.118 nan 4.420 nan 0.000 0.271 251 P C -0.316 176.749 177.300 -0.391 0.000 1.233 251 P CA 0.243 63.088 63.100 -0.424 0.000 0.764 251 P CB 0.772 32.239 31.700 -0.388 0.000 0.825 252 E N 1.549 121.469 120.200 -0.467 0.000 2.478 252 E HA -0.144 4.206 4.350 0.000 0.000 0.198 252 E C 0.734 177.256 176.600 -0.130 0.000 1.046 252 E CA 0.569 56.576 56.400 -0.654 0.000 0.870 252 E CB -0.112 29.197 29.700 -0.651 0.000 0.818 252 E HN 0.526 nan 8.360 nan 0.000 0.527 253 D N 0.294 120.642 120.400 -0.088 0.000 2.218 253 D HA -0.108 4.532 4.640 0.000 0.000 0.204 253 D C 0.592 176.930 176.300 0.063 0.000 0.976 253 D CA 0.742 54.734 54.000 -0.012 0.000 0.853 253 D CB 0.002 40.769 40.800 -0.055 0.000 0.939 253 D HN 0.164 nan 8.370 nan 0.000 0.481 254 H N -1.115 117.959 119.070 0.007 0.000 2.815 254 H HA 0.240 4.796 4.556 0.000 0.000 0.350 254 H C 1.208 176.649 175.328 0.189 0.000 1.080 254 H CA 0.169 56.268 56.048 0.085 0.000 1.433 254 H CB 1.208 31.042 29.762 0.119 0.000 1.432 254 H HN 0.015 nan 8.280 nan 0.000 0.592 255 A N 3.384 126.190 122.820 -0.023 0.000 1.978 255 A HA -0.130 4.190 4.320 0.000 0.000 0.220 255 A C 2.248 179.996 177.584 0.273 0.000 1.170 255 A CA 1.621 53.712 52.037 0.090 0.000 0.636 255 A CB -0.779 18.200 19.000 -0.034 0.000 0.810 255 A HN 0.850 nan 8.150 nan 0.000 0.448 256 G N -2.279 106.869 108.800 0.580 0.000 3.042 256 G HA2 0.269 4.229 3.960 0.000 0.000 0.212 256 G HA3 0.269 4.229 3.960 0.000 0.000 0.212 256 G C 0.287 175.383 174.900 0.326 0.000 1.166 256 G CA -0.342 45.004 45.100 0.409 0.000 0.767 256 G HN 0.398 nan 8.290 nan 0.000 0.546 257 F N 1.603 121.740 119.950 0.311 0.000 2.543 257 F HA 0.366 4.894 4.527 0.000 0.000 0.375 257 F C 1.211 177.077 175.800 0.111 0.000 1.075 257 F CA -0.387 57.735 58.000 0.204 0.000 1.225 257 F CB 0.900 40.089 39.000 0.315 0.000 1.099 257 F HN -0.142 nan 8.300 nan 0.000 0.561 258 R N 3.984 124.090 120.500 -0.656 0.000 2.509 258 R HA 0.350 4.690 4.340 0.000 0.000 0.297 258 R C 0.621 176.554 176.300 -0.611 0.000 0.951 258 R CA 0.364 56.184 56.100 -0.466 0.000 1.103 258 R CB 0.285 30.451 30.300 -0.222 0.000 1.283 258 R HN 1.003 nan 8.270 nan 0.000 0.534 259 G N 1.135 109.208 108.800 -1.213 0.000 2.416 259 G HA2 -0.211 3.749 3.960 0.000 0.000 0.203 259 G HA3 -0.211 3.749 3.960 0.000 0.000 0.203 259 G C -1.509 173.234 174.900 -0.261 0.000 1.227 259 G CA -0.457 44.224 45.100 -0.699 0.000 1.041 259 G HN 0.118 nan 8.290 nan 0.000 0.546 260 L N 0.653 121.856 121.223 -0.034 0.000 2.276 260 L HA 0.781 5.121 4.340 0.000 0.000 0.286 260 L C -0.314 176.645 176.870 0.149 0.000 1.061 260 L CA -1.011 53.870 54.840 0.069 0.000 0.807 260 L CB 0.924 43.047 42.059 0.107 0.000 1.177 260 L HN 0.823 nan 8.230 nan 0.000 0.429 261 Y N 5.896 126.222 120.300 0.044 0.000 2.353 261 Y HA 0.453 5.003 4.550 0.000 0.000 0.340 261 Y C -1.166 174.867 175.900 0.222 0.000 0.972 261 Y CA -0.303 57.862 58.100 0.109 0.000 1.157 261 Y CB 0.892 39.399 38.460 0.078 0.000 1.157 261 Y HN 0.786 nan 8.280 nan 0.000 0.495 262 W N 7.839 128.836 121.300 -0.506 0.000 1.169 262 W HA 0.407 5.067 4.660 0.000 0.000 0.318 262 W C 0.197 176.525 176.519 -0.319 0.000 0.906 262 W CA -0.543 56.563 57.345 -0.399 0.000 1.379 262 W CB 0.474 29.836 29.460 -0.164 0.000 1.491 262 W HN 0.989 nan 8.180 nan 0.000 0.459 263 G N 2.536 111.126 108.800 -0.349 0.000 2.651 263 G HA2 -0.438 3.522 3.960 0.000 0.000 0.315 263 G HA3 -0.438 3.522 3.960 0.000 0.000 0.315 263 G C 1.113 175.982 174.900 -0.051 0.000 1.258 263 G CA 1.297 46.313 45.100 -0.140 0.000 1.002 263 G HN 0.604 nan 8.290 nan 0.000 0.551 264 E N 0.438 120.610 120.200 -0.047 0.000 2.482 264 E HA 0.139 4.489 4.350 0.000 0.000 0.196 264 E C 2.022 178.601 176.600 -0.035 0.000 1.047 264 E CA 1.415 57.799 56.400 -0.026 0.000 0.869 264 E CB -0.085 29.595 29.700 -0.033 0.000 0.836 264 E HN 1.211 nan 8.360 nan 0.000 0.520 265 V N -1.432 118.440 119.914 -0.070 0.000 3.342 265 V HA 0.225 4.345 4.120 0.000 0.000 0.322 265 V C 0.412 176.536 176.094 0.051 0.000 1.370 265 V CA -0.715 61.558 62.300 -0.045 0.000 1.170 265 V CB -0.056 31.682 31.823 -0.142 0.000 1.101 265 V HN 0.003 nan 8.190 nan 0.000 0.442 266 S N 2.419 118.159 115.700 0.067 0.000 2.580 266 S HA 0.190 4.660 4.470 0.000 0.000 0.266 266 S C 0.389 175.045 174.600 0.093 0.000 1.354 266 S CA -0.164 58.104 58.200 0.114 0.000 1.008 266 S CB 0.022 63.305 63.200 0.138 0.000 0.898 266 S HN 0.700 nan 8.310 nan 0.000 0.555 267 N N 2.740 121.494 118.700 0.090 0.000 2.441 267 N HA 0.156 4.896 4.740 0.000 0.000 0.251 267 N C -2.522 173.020 175.510 0.052 0.000 1.242 267 N CA -1.187 51.900 53.050 0.061 0.000 0.898 267 N CB -0.386 38.123 38.487 0.037 0.000 1.100 267 N HN 0.318 nan 8.380 nan 0.000 0.443 268 P HA -0.035 nan 4.420 nan 0.000 0.263 268 P C 0.958 178.277 177.300 0.033 0.000 1.175 268 P CA 0.689 63.811 63.100 0.036 0.000 0.761 268 P CB 0.254 31.971 31.700 0.028 0.000 0.794 269 G N 1.705 110.527 108.800 0.038 0.000 2.347 269 G HA2 -0.353 3.607 3.960 0.000 0.000 0.247 269 G HA3 -0.353 3.607 3.960 0.000 0.000 0.247 269 G C 1.024 175.949 174.900 0.042 0.000 1.037 269 G CA 0.300 45.419 45.100 0.033 0.000 0.622 269 G HN 0.400 nan 8.290 nan 0.000 0.521 270 V N 1.190 121.137 119.914 0.055 0.000 2.343 270 V HA -0.215 3.905 4.120 0.000 0.000 0.247 270 V C 2.677 178.857 176.094 0.143 0.000 1.051 270 V CA 3.015 65.359 62.300 0.073 0.000 1.036 270 V CB -0.492 31.381 31.823 0.082 0.000 0.654 270 V HN 0.655 nan 8.190 nan 0.000 0.451 271 Q N 0.026 119.949 119.800 0.205 0.000 2.045 271 Q HA -0.282 4.058 4.340 0.000 0.000 0.206 271 Q C 2.413 178.501 176.000 0.148 0.000 0.991 271 Q CA 2.282 58.256 55.803 0.285 0.000 0.851 271 Q CB -0.232 28.641 28.738 0.226 0.000 0.911 271 Q HN 0.668 nan 8.270 nan 0.000 0.418 272 E N 0.143 120.396 120.200 0.088 0.000 2.058 272 E HA -0.216 4.134 4.350 0.000 0.000 0.194 272 E C 2.147 178.755 176.600 0.014 0.000 0.997 272 E CA 1.110 57.538 56.400 0.046 0.000 0.801 272 E CB -0.206 29.515 29.700 0.035 0.000 0.746 272 E HN 0.459 nan 8.360 nan 0.000 0.450 273 L N 0.454 121.680 121.223 0.005 0.000 1.997 273 L HA -0.236 4.104 4.340 0.000 0.000 0.216 273 L C 2.766 179.595 176.870 -0.067 0.000 1.074 273 L CA 2.040 56.864 54.840 -0.028 0.000 0.763 273 L CB -0.480 41.558 42.059 -0.034 0.000 0.890 273 L HN 0.208 nan 8.230 nan 0.000 0.434 274 V N -2.994 116.846 119.914 -0.124 0.000 2.500 274 V HA -0.134 3.986 4.120 0.000 0.000 0.243 274 V C 2.082 178.071 176.094 -0.175 0.000 1.039 274 V CA 1.367 63.531 62.300 -0.226 0.000 1.053 274 V CB -0.171 31.347 31.823 -0.508 0.000 0.695 274 V HN 0.366 nan 8.190 nan 0.000 0.463 275 E N 0.226 120.356 120.200 -0.117 0.000 2.204 275 E HA -0.154 4.196 4.350 0.000 0.000 0.195 275 E C 1.956 178.543 176.600 -0.021 0.000 0.990 275 E CA 1.717 58.099 56.400 -0.031 0.000 0.821 275 E CB -0.118 29.617 29.700 0.058 0.000 0.750 275 E HN 0.663 nan 8.360 nan 0.000 0.477 276 T N -1.042 113.497 114.554 -0.024 0.000 3.054 276 T HA 0.131 4.481 4.350 0.000 0.000 0.255 276 T C 0.249 174.936 174.700 -0.021 0.000 1.035 276 T CA -0.013 62.078 62.100 -0.014 0.000 0.941 276 T CB 0.156 69.022 68.868 -0.004 0.000 1.026 276 T HN 0.019 nan 8.240 nan 0.000 0.533 277 S N 1.243 116.922 115.700 -0.035 0.000 2.549 277 S HA 0.004 4.474 4.470 0.000 0.000 0.286 277 S C 1.261 175.849 174.600 -0.021 0.000 1.314 277 S CA -0.345 57.836 58.200 -0.032 0.000 1.062 277 S CB 0.552 63.725 63.200 -0.045 0.000 0.865 277 S HN 0.301 nan 8.310 nan 0.000 0.498 278 D N 3.006 123.398 120.400 -0.014 0.000 2.149 278 D HA 0.004 4.644 4.640 0.000 0.000 0.198 278 D C 0.325 176.623 176.300 -0.003 0.000 0.990 278 D CA 1.487 55.483 54.000 -0.007 0.000 0.839 278 D CB 0.018 40.816 40.800 -0.004 0.000 0.948 278 D HN 0.680 nan 8.370 nan 0.000 0.460 279 A N 0.163 122.981 122.820 -0.004 0.000 2.741 279 A HA 0.386 4.706 4.320 0.000 0.000 0.298 279 A C -1.345 176.242 177.584 0.005 0.000 1.153 279 A CA -0.623 51.418 52.037 0.006 0.000 0.816 279 A CB 0.302 19.309 19.000 0.012 0.000 1.396 279 A HN 0.093 nan 8.150 nan 0.000 0.407 280 L N 2.988 124.214 121.223 0.005 0.000 2.283 280 L HA 0.439 4.779 4.340 0.000 0.000 0.287 280 L C -0.289 176.601 176.870 0.033 0.000 1.073 280 L CA -0.214 54.626 54.840 0.001 0.000 0.822 280 L CB 0.644 42.695 42.059 -0.013 0.000 1.186 280 L HN 0.647 nan 8.230 nan 0.000 0.436 281 L N 6.234 127.475 121.223 0.030 0.000 2.401 281 L HA 0.183 4.523 4.340 0.000 0.000 0.283 281 L C -0.435 176.473 176.870 0.064 0.000 1.151 281 L CA -0.218 54.657 54.840 0.060 0.000 0.942 281 L CB 0.227 42.316 42.059 0.051 0.000 1.283 281 L HN 0.768 nan 8.230 nan 0.000 0.442 282 C N 6.749 126.107 119.300 0.097 0.000 2.225 282 C HA 0.471 4.931 4.460 0.000 0.000 0.328 282 C C 0.218 175.268 174.990 0.101 0.000 1.187 282 C CA -0.771 58.318 59.018 0.118 0.000 1.665 282 C CB -0.970 26.894 27.740 0.207 0.000 2.253 282 C HN 0.624 nan 8.230 nan 0.000 0.497 283 I N 6.493 127.103 120.570 0.066 0.000 2.354 283 I HA 0.435 4.605 4.170 0.000 0.000 0.286 283 I C 1.020 177.153 176.117 0.026 0.000 1.007 283 I CA 0.016 61.353 61.300 0.062 0.000 1.167 283 I CB 1.221 39.265 38.000 0.074 0.000 1.320 283 I HN 0.872 nan 8.210 nan 0.000 0.458 284 A N 5.797 128.625 122.820 0.012 0.000 2.846 284 A HA -0.114 4.206 4.320 0.000 0.000 0.287 284 A C -2.384 175.153 177.584 -0.079 0.000 1.469 284 A CA -0.240 51.786 52.037 -0.018 0.000 0.757 284 A CB -2.004 16.997 19.000 0.001 0.000 1.033 284 A HN 0.490 nan 8.150 nan 0.000 0.516 285 P HA 0.474 nan 4.420 nan 0.000 0.276 285 P C -0.322 176.743 177.300 -0.392 0.000 1.244 285 P CA -0.144 62.714 63.100 -0.404 0.000 0.801 285 P CB 1.480 32.702 31.700 -0.798 0.000 1.006 286 V N 2.891 122.543 119.914 -0.436 0.000 2.325 286 V HA 0.251 4.372 4.120 0.000 0.000 0.280 286 V C -0.389 175.516 176.094 -0.316 0.000 1.016 286 V CA -0.317 61.815 62.300 -0.281 0.000 0.818 286 V CB 0.125 31.856 31.823 -0.153 0.000 1.019 286 V HN 0.303 nan 8.190 nan 0.000 0.434 287 F N 5.373 125.307 119.950 -0.027 0.000 2.368 287 F HA 0.496 5.023 4.527 0.000 0.000 0.362 287 F C 0.666 176.358 175.800 -0.180 0.000 1.137 287 F CA -0.718 57.190 58.000 -0.152 0.000 1.161 287 F CB 0.530 39.361 39.000 -0.281 0.000 1.265 287 F HN 0.696 nan 8.300 nan 0.000 0.530 288 N N 0.182 118.861 118.700 -0.035 0.000 3.091 288 N HA 0.244 4.984 4.740 0.000 0.000 0.329 288 N C 0.477 175.622 175.510 -0.607 0.000 1.430 288 N CA -0.721 52.251 53.050 -0.130 0.000 0.755 288 N CB 0.279 38.724 38.487 -0.070 0.000 1.626 288 N HN 0.237 nan 8.380 nan 0.000 0.614 289 D N -1.551 118.407 120.400 -0.736 0.000 2.264 289 D HA -0.181 4.459 4.640 0.000 0.000 0.208 289 D C 0.843 176.975 176.300 -0.280 0.000 0.966 289 D CA 1.329 54.721 54.000 -1.014 0.000 0.864 289 D CB -0.322 40.130 40.800 -0.581 0.000 0.933 289 D HN 0.428 nan 8.370 nan 0.000 0.499 290 Y N 1.745 121.963 120.300 -0.136 0.000 2.231 290 Y HA -0.028 4.522 4.550 0.000 0.000 0.294 290 Y C 2.985 179.142 175.900 0.429 0.000 1.120 290 Y CA 0.681 58.943 58.100 0.270 0.000 1.141 290 Y CB -0.762 37.913 38.460 0.358 0.000 1.022 290 Y HN 0.122 nan 8.280 nan 0.000 0.523 291 S N -1.062 114.815 115.700 0.296 0.000 2.406 291 S HA -0.110 4.360 4.470 0.000 0.000 0.228 291 S C 1.738 176.514 174.600 0.294 0.000 1.020 291 S CA 1.328 59.645 58.200 0.195 0.000 0.965 291 S CB -1.132 62.036 63.200 -0.052 0.000 0.798 291 S HN 0.486 nan 8.310 nan 0.000 0.488 292 T N -0.629 113.994 114.554 0.114 0.000 3.169 292 T HA 0.325 4.676 4.350 0.000 0.000 0.250 292 T C 0.467 175.187 174.700 0.032 0.000 1.111 292 T CA 0.090 62.243 62.100 0.089 0.000 1.010 292 T CB -0.772 68.067 68.868 -0.048 0.000 0.984 292 T HN 0.579 nan 8.240 nan 0.000 0.537 293 V N 1.145 121.095 119.914 0.060 0.000 5.957 293 V HA -0.104 4.016 4.120 0.000 0.000 0.225 293 V C 1.420 177.385 176.094 -0.215 0.000 0.661 293 V CA 0.564 62.812 62.300 -0.087 0.000 0.571 293 V CB -2.737 29.038 31.823 -0.080 0.000 0.361 293 V HN 1.241 nan 8.190 nan 0.000 0.495 294 G N 1.545 110.116 108.800 -0.381 0.000 2.305 294 G HA2 -0.285 3.675 3.960 0.000 0.000 0.287 294 G HA3 -0.285 3.675 3.960 0.000 0.000 0.287 294 G C 0.290 175.061 174.900 -0.215 0.000 1.036 294 G CA 0.788 45.640 45.100 -0.413 0.000 0.887 294 G HN 2.120 nan 8.290 nan 0.000 0.505 295 W N -2.644 118.692 121.300 0.060 0.000 2.869 295 W HA -0.333 4.327 4.660 0.000 0.000 0.285 295 W C 1.871 178.492 176.519 0.171 0.000 1.098 295 W CA 1.035 58.459 57.345 0.132 0.000 0.571 295 W CB -2.088 27.459 29.460 0.144 0.000 2.131 295 W HN 1.121 nan 8.180 nan 0.000 1.367 296 S N -0.756 115.078 115.700 0.224 0.000 2.486 296 S HA 0.515 4.985 4.470 0.000 0.000 0.220 296 S C 0.922 175.639 174.600 0.195 0.000 1.011 296 S CA 0.360 58.666 58.200 0.177 0.000 0.921 296 S CB 0.533 63.783 63.200 0.083 0.000 0.785 296 S HN 0.695 nan 8.310 nan 0.000 0.517 297 A N 0.969 123.922 122.820 0.222 0.000 2.978 297 A HA 0.557 4.877 4.320 0.000 0.000 0.341 297 A C -1.206 176.615 177.584 0.395 0.000 1.105 297 A CA -0.454 51.746 52.037 0.272 0.000 0.819 297 A CB -0.192 18.887 19.000 0.132 0.000 1.080 297 A HN 0.518 nan 8.150 nan 0.000 0.476 298 W N 4.357 125.715 121.300 0.097 0.000 2.533 298 W HA 0.540 5.200 4.660 0.000 0.000 0.291 298 W C -3.159 173.244 176.519 -0.194 0.000 1.013 298 W CA -3.045 54.229 57.345 -0.119 0.000 1.436 298 W CB 1.156 30.595 29.460 -0.035 0.000 1.291 298 W HN 0.336 nan 8.180 nan 0.000 0.396 299 P HA 0.340 nan 4.420 nan 0.000 0.276 299 P C -0.838 176.318 177.300 -0.240 0.000 1.243 299 P CA 0.298 63.347 63.100 -0.084 0.000 0.768 299 P CB 1.024 32.735 31.700 0.019 0.000 0.856 300 K N 0.926 121.171 120.400 -0.257 0.000 2.571 300 K HA 0.779 5.099 4.320 0.000 0.000 0.289 300 K C -0.345 176.149 176.600 -0.176 0.000 1.028 300 K CA -0.917 55.212 56.287 -0.264 0.000 0.895 300 K CB 0.880 33.072 32.500 -0.513 0.000 1.534 300 K HN 0.612 nan 8.250 nan 0.000 0.421 301 G N -0.060 108.658 108.800 -0.138 0.000 2.526 301 G HA2 -0.120 3.840 3.960 0.000 0.000 0.250 301 G HA3 -0.120 3.840 3.960 0.000 0.000 0.250 301 G C -2.051 172.820 174.900 -0.048 0.000 1.289 301 G CA -0.348 44.695 45.100 -0.095 0.000 0.947 301 G HN 0.494 nan 8.290 nan 0.000 0.517 302 P HA -0.072 nan 4.420 nan 0.000 0.218 302 P C 1.156 178.455 177.300 -0.001 0.000 1.148 302 P CA 1.461 64.553 63.100 -0.013 0.000 0.822 302 P CB -0.108 31.584 31.700 -0.014 0.000 0.784 303 N N -0.375 118.319 118.700 -0.010 0.000 2.461 303 N HA 0.034 4.774 4.740 0.000 0.000 0.188 303 N C 0.082 175.596 175.510 0.007 0.000 1.134 303 N CA 0.304 53.352 53.050 -0.002 0.000 0.878 303 N CB 0.226 38.706 38.487 -0.011 0.000 0.972 303 N HN 0.107 nan 8.380 nan 0.000 0.456 304 V N 1.882 121.803 119.914 0.011 0.000 2.398 304 V HA 0.356 4.476 4.120 0.000 0.000 0.286 304 V C 0.262 176.391 176.094 0.058 0.000 1.026 304 V CA -0.707 61.612 62.300 0.033 0.000 0.868 304 V CB 1.849 33.689 31.823 0.028 0.000 0.982 304 V HN -0.045 nan 8.190 nan 0.000 0.443 305 I N 5.949 126.565 120.570 0.076 0.000 2.287 305 I HA 0.238 4.408 4.170 0.000 0.000 0.290 305 I C -0.313 175.868 176.117 0.106 0.000 1.069 305 I CA -0.304 61.054 61.300 0.097 0.000 1.237 305 I CB 0.996 39.067 38.000 0.119 0.000 1.418 305 I HN 0.389 nan 8.210 nan 0.000 0.481 306 L N 7.520 128.802 121.223 0.098 0.000 2.295 306 L HA 0.549 4.889 4.340 0.000 0.000 0.288 306 L C 0.272 177.172 176.870 0.051 0.000 1.079 306 L CA -0.033 54.874 54.840 0.111 0.000 0.830 306 L CB 0.517 42.655 42.059 0.131 0.000 1.200 306 L HN 0.632 nan 8.230 nan 0.000 0.438 307 A N 5.616 128.465 122.820 0.048 0.000 2.316 307 A HA 0.605 4.925 4.320 0.000 0.000 0.324 307 A C -0.073 177.510 177.584 -0.002 0.000 1.375 307 A CA -0.607 51.419 52.037 -0.018 0.000 0.882 307 A CB 0.074 19.111 19.000 0.062 0.000 1.152 307 A HN 0.769 nan 8.150 nan 0.000 0.512 308 E N 2.582 122.759 120.200 -0.038 0.000 2.267 308 E HA 0.284 4.634 4.350 0.000 0.000 0.258 308 E C -1.787 174.785 176.600 -0.047 0.000 1.074 308 E CA -1.995 54.387 56.400 -0.030 0.000 0.915 308 E CB 0.742 30.426 29.700 -0.027 0.000 1.186 308 E HN 0.288 nan 8.360 nan 0.000 0.439 309 P HA -0.117 nan 4.420 nan 0.000 0.226 309 P C 0.102 177.360 177.300 -0.069 0.000 1.146 309 P CA 1.360 64.436 63.100 -0.040 0.000 0.773 309 P CB 0.268 31.940 31.700 -0.046 0.000 0.772 310 D N -2.225 118.098 120.400 -0.129 0.000 2.401 310 D HA 0.099 4.739 4.640 0.000 0.000 0.269 310 D C 0.446 176.519 176.300 -0.380 0.000 1.117 310 D CA 0.168 54.048 54.000 -0.200 0.000 0.829 310 D CB 0.988 41.705 40.800 -0.138 0.000 1.350 310 D HN 0.116 nan 8.370 nan 0.000 0.529 311 R N -1.198 119.088 120.500 -0.356 0.000 2.690 311 R HA 0.600 4.940 4.340 0.000 0.000 0.269 311 R C -2.035 174.114 176.300 -0.250 0.000 1.037 311 R CA -0.795 55.072 56.100 -0.389 0.000 0.877 311 R CB 0.980 31.148 30.300 -0.220 0.000 1.255 311 R HN -0.205 nan 8.270 nan 0.000 0.467 312 V N 1.151 120.972 119.914 -0.154 0.000 2.638 312 V HA 0.510 4.631 4.120 0.000 0.000 0.306 312 V C -0.697 175.450 176.094 0.089 0.000 1.052 312 V CA -0.622 61.615 62.300 -0.105 0.000 0.885 312 V CB 2.318 33.922 31.823 -0.365 0.000 0.999 312 V HN 0.883 nan 8.190 nan 0.000 0.424 313 T N 4.026 118.622 114.554 0.070 0.000 2.791 313 T HA 0.647 4.997 4.350 0.000 0.000 0.288 313 T C -0.821 173.956 174.700 0.128 0.000 0.999 313 T CA -0.464 61.701 62.100 0.108 0.000 0.952 313 T CB 1.471 70.372 68.868 0.054 0.000 0.938 313 T HN 0.592 nan 8.240 nan 0.000 0.444 314 V N 3.448 123.478 119.914 0.194 0.000 2.752 314 V HA 0.488 4.608 4.120 0.000 0.000 0.302 314 V C -0.897 175.298 176.094 0.168 0.000 1.133 314 V CA -0.574 61.827 62.300 0.167 0.000 0.919 314 V CB 1.703 33.626 31.823 0.166 0.000 1.026 314 V HN 0.932 nan 8.190 nan 0.000 0.429 315 D N 4.832 125.292 120.400 0.099 0.000 2.723 315 D HA -0.102 4.538 4.640 0.000 0.000 0.236 315 D C 0.969 177.307 176.300 0.063 0.000 1.138 315 D CA 2.187 56.233 54.000 0.077 0.000 0.676 315 D CB -1.181 39.672 40.800 0.089 0.000 1.069 315 D HN 2.267 nan 8.370 nan 0.000 0.430 316 G N -0.242 108.582 108.800 0.040 0.000 2.147 316 G HA2 -0.327 3.633 3.960 0.000 0.000 0.244 316 G HA3 -0.327 3.633 3.960 0.000 0.000 0.244 316 G C 0.297 175.185 174.900 -0.019 0.000 1.005 316 G CA 0.451 45.556 45.100 0.007 0.000 0.713 316 G HN 0.643 nan 8.290 nan 0.000 0.515 317 R N -0.595 119.893 120.500 -0.021 0.000 2.651 317 R HA 0.686 5.026 4.340 0.000 0.000 0.278 317 R C -0.312 175.851 176.300 -0.228 0.000 1.010 317 R CA -0.123 55.870 56.100 -0.180 0.000 0.896 317 R CB 1.948 32.068 30.300 -0.301 0.000 1.211 317 R HN 0.605 nan 8.270 nan 0.000 0.456 318 A N 2.759 125.391 122.820 -0.313 0.000 2.304 318 A HA 0.630 4.950 4.320 0.000 0.000 0.323 318 A C -1.422 175.954 177.584 -0.347 0.000 1.195 318 A CA -0.389 51.527 52.037 -0.202 0.000 0.826 318 A CB 0.473 19.405 19.000 -0.113 0.000 1.184 318 A HN 0.622 nan 8.150 nan 0.000 0.496 319 Y N 2.093 122.394 120.300 0.000 0.000 2.331 319 Y HA 0.474 5.025 4.550 0.000 0.000 0.334 319 Y C 0.126 175.960 175.900 -0.109 0.000 0.960 319 Y CA -0.904 57.230 58.100 0.057 0.000 1.130 319 Y CB 1.773 40.364 38.460 0.218 0.000 1.164 319 Y HN 0.811 nan 8.280 nan 0.000 0.458 320 D N 0.536 120.916 120.400 -0.033 0.000 2.533 320 D HA 0.559 5.199 4.640 0.000 0.000 0.247 320 D C 0.657 176.797 176.300 -0.267 0.000 1.056 320 D CA -0.577 53.249 54.000 -0.290 0.000 1.054 320 D CB 2.031 42.726 40.800 -0.174 0.000 1.400 320 D HN 0.723 nan 8.370 nan 0.000 0.533 321 G N -0.269 108.332 108.800 -0.333 0.000 2.131 321 G HA2 0.005 3.965 3.960 0.000 0.000 0.201 321 G HA3 0.005 3.965 3.960 0.000 0.000 0.201 321 G C -0.307 174.577 174.900 -0.027 0.000 1.000 321 G CA 0.243 45.270 45.100 -0.122 0.000 0.680 321 G HN 0.796 nan 8.290 nan 0.000 0.514 322 F N -1.158 118.780 119.950 -0.020 0.000 2.686 322 F HA 0.826 5.353 4.527 0.000 0.000 0.311 322 F C 0.113 175.905 175.800 -0.014 0.000 1.128 322 F CA -1.047 56.936 58.000 -0.028 0.000 0.946 322 F CB 0.495 39.481 39.000 -0.023 0.000 1.336 322 F HN 0.407 nan 8.300 nan 0.000 0.457 323 T N -0.182 114.518 114.554 0.243 0.000 2.904 323 T HA 0.296 4.646 4.350 0.000 0.000 0.290 323 T C 0.779 175.649 174.700 0.283 0.000 1.018 323 T CA -0.494 61.699 62.100 0.155 0.000 1.075 323 T CB 1.449 70.374 68.868 0.096 0.000 0.986 323 T HN 0.913 nan 8.240 nan 0.000 0.523 324 L N 0.965 122.291 121.223 0.173 0.000 2.079 324 L HA -0.004 4.336 4.340 0.000 0.000 0.210 324 L C 2.794 179.806 176.870 0.236 0.000 1.081 324 L CA 1.633 56.606 54.840 0.222 0.000 0.752 324 L CB -0.738 41.389 42.059 0.114 0.000 0.896 324 L HN 0.790 nan 8.230 nan 0.000 0.433 325 R N -0.278 120.306 120.500 0.140 0.000 2.081 325 R HA -0.147 4.193 4.340 0.000 0.000 0.235 325 R C 2.063 178.418 176.300 0.092 0.000 1.131 325 R CA 1.528 57.683 56.100 0.092 0.000 0.960 325 R CB -0.487 29.841 30.300 0.047 0.000 0.856 325 R HN 0.515 nan 8.270 nan 0.000 0.436 326 A N 0.249 123.138 122.820 0.115 0.000 1.969 326 A HA -0.171 4.149 4.320 0.000 0.000 0.218 326 A C 1.973 179.583 177.584 0.043 0.000 1.169 326 A CA 1.103 53.181 52.037 0.069 0.000 0.635 326 A CB -0.696 18.346 19.000 0.069 0.000 0.810 326 A HN 0.486 nan 8.150 nan 0.000 0.445 327 F N 0.633 120.565 119.950 -0.029 0.000 2.113 327 F HA -0.104 4.423 4.527 0.000 0.000 0.297 327 F C 1.848 177.612 175.800 -0.061 0.000 1.103 327 F CA 1.713 59.646 58.000 -0.113 0.000 1.248 327 F CB -0.285 38.739 39.000 0.039 0.000 0.999 327 F HN 0.132 nan 8.300 nan 0.000 0.475 328 L N -0.269 120.932 121.223 -0.037 0.000 2.093 328 L HA -0.196 4.144 4.340 0.000 0.000 0.208 328 L C 2.510 179.293 176.870 -0.144 0.000 1.085 328 L CA 1.278 56.041 54.840 -0.128 0.000 0.755 328 L CB -0.825 41.257 42.059 0.039 0.000 0.904 328 L HN 0.219 nan 8.230 nan 0.000 0.435 329 Q N -0.168 119.580 119.800 -0.087 0.000 2.020 329 Q HA -0.189 4.151 4.340 0.000 0.000 0.202 329 Q C 2.443 178.371 176.000 -0.120 0.000 0.982 329 Q CA 1.953 57.709 55.803 -0.077 0.000 0.838 329 Q CB -0.255 28.459 28.738 -0.039 0.000 0.899 329 Q HN 0.540 nan 8.270 nan 0.000 0.423 330 A N 0.297 123.020 122.820 -0.161 0.000 1.933 330 A HA -0.170 4.151 4.320 0.000 0.000 0.218 330 A C 1.975 179.415 177.584 -0.239 0.000 1.175 330 A CA 1.149 53.078 52.037 -0.181 0.000 0.628 330 A CB -0.585 18.301 19.000 -0.191 0.000 0.814 330 A HN 0.387 nan 8.150 nan 0.000 0.444 331 L N -0.396 120.602 121.223 -0.376 0.000 2.093 331 L HA 0.018 4.358 4.340 0.000 0.000 0.208 331 L C 2.592 179.330 176.870 -0.219 0.000 1.085 331 L CA 1.944 56.549 54.840 -0.390 0.000 0.755 331 L CB -0.629 41.043 42.059 -0.644 0.000 0.904 331 L HN 0.319 nan 8.230 nan 0.000 0.435 332 A N -0.811 121.907 122.820 -0.170 0.000 2.015 332 A HA -0.144 4.176 4.320 0.000 0.000 0.219 332 A C 2.062 179.602 177.584 -0.074 0.000 1.163 332 A CA 1.430 53.410 52.037 -0.095 0.000 0.646 332 A CB -0.464 18.498 19.000 -0.065 0.000 0.806 332 A HN 0.580 nan 8.150 nan 0.000 0.448 333 E N 0.176 120.325 120.200 -0.084 0.000 2.106 333 E HA -0.148 4.202 4.350 0.000 0.000 0.192 333 E C 1.268 177.831 176.600 -0.062 0.000 0.984 333 E CA 0.994 57.355 56.400 -0.064 0.000 0.806 333 E CB -0.170 29.492 29.700 -0.064 0.000 0.750 333 E HN 0.473 nan 8.360 nan 0.000 0.458 334 K N 0.120 120.471 120.400 -0.081 0.000 2.354 334 K HA 0.244 4.564 4.320 0.000 0.000 0.194 334 K C 0.749 177.311 176.600 -0.063 0.000 1.045 334 K CA 0.083 56.328 56.287 -0.071 0.000 1.026 334 K CB 0.633 33.083 32.500 -0.084 0.000 0.866 334 K HN -0.029 nan 8.250 nan 0.000 0.530 335 A N 4.430 127.207 122.820 -0.071 0.000 2.498 335 A HA 0.208 4.528 4.320 0.000 0.000 0.239 335 A C -2.079 175.485 177.584 -0.033 0.000 1.068 335 A CA -0.702 51.302 52.037 -0.056 0.000 0.766 335 A CB -0.307 18.657 19.000 -0.060 0.000 1.003 335 A HN -0.019 nan 8.150 nan 0.000 0.497 336 P HA 0.420 nan 4.420 nan 0.000 0.278 336 P C -0.597 176.699 177.300 -0.006 0.000 1.266 336 P CA -0.331 62.761 63.100 -0.013 0.000 0.807 336 P CB 0.981 32.674 31.700 -0.011 0.000 1.094 337 A N 1.668 124.488 122.820 -0.000 0.000 2.309 337 A HA 0.459 4.779 4.320 0.000 0.000 0.290 337 A C 0.105 177.693 177.584 0.007 0.000 1.206 337 A CA -0.210 51.831 52.037 0.007 0.000 0.850 337 A CB -0.444 18.561 19.000 0.009 0.000 1.118 337 A HN 0.357 nan 8.150 nan 0.000 0.523 338 R N 3.261 123.767 120.500 0.010 0.000 2.547 338 R HA 0.362 4.702 4.340 0.000 0.000 0.280 338 R C -2.414 173.893 176.300 0.012 0.000 1.630 338 R CA -1.603 54.502 56.100 0.008 0.000 1.470 338 R CB 1.261 31.564 30.300 0.004 0.000 1.178 338 R HN 0.488 nan 8.270 nan 0.000 0.591 339 P HA 0.059 nan 4.420 nan 0.000 0.240 339 P C 0.877 178.186 177.300 0.015 0.000 1.190 339 P CA 0.326 63.438 63.100 0.020 0.000 0.781 339 P CB 0.498 32.211 31.700 0.022 0.000 0.931 340 A N 1.142 123.968 122.820 0.009 0.000 1.915 340 A HA -0.280 4.040 4.320 0.000 0.000 0.220 340 A C 2.328 179.914 177.584 0.004 0.000 1.198 340 A CA 2.860 54.900 52.037 0.006 0.000 0.647 340 A CB -1.745 17.257 19.000 0.003 0.000 0.825 340 A HN 0.316 nan 8.150 nan 0.000 0.456 341 S N 0.212 115.912 115.700 -0.000 0.000 2.382 341 S HA -0.007 4.463 4.470 0.000 0.000 0.228 341 S C 2.189 176.787 174.600 -0.003 0.000 1.027 341 S CA 1.324 59.519 58.200 -0.008 0.000 0.991 341 S CB -0.609 62.580 63.200 -0.018 0.000 0.823 341 S HN 0.902 nan 8.310 nan 0.000 0.469 342 A N 2.485 125.311 122.820 0.009 0.000 1.897 342 A HA -0.129 4.191 4.320 0.000 0.000 0.215 342 A C 2.282 179.879 177.584 0.021 0.000 1.181 342 A CA 1.242 53.292 52.037 0.021 0.000 0.620 342 A CB -0.660 18.367 19.000 0.045 0.000 0.821 342 A HN 0.694 nan 8.150 nan 0.000 0.443 343 Q N -1.281 118.530 119.800 0.019 0.000 2.435 343 Q HA 0.021 4.361 4.340 0.000 0.000 0.207 343 Q C 0.700 176.707 176.000 0.012 0.000 0.956 343 Q CA 1.157 56.970 55.803 0.017 0.000 0.917 343 Q CB -0.166 28.582 28.738 0.016 0.000 0.997 343 Q HN 0.325 nan 8.270 nan 0.000 0.497 344 K N 1.232 121.637 120.400 0.008 0.000 2.410 344 K HA 0.140 4.460 4.320 0.000 0.000 0.200 344 K C -0.564 176.039 176.600 0.004 0.000 1.023 344 K CA 0.049 56.339 56.287 0.006 0.000 1.149 344 K CB 1.081 33.583 32.500 0.003 0.000 0.859 344 K HN 0.363 nan 8.250 nan 0.000 0.514 345 S N -2.390 113.313 115.700 0.005 0.000 2.550 345 S HA 0.560 5.030 4.470 0.000 0.000 0.270 345 S C -0.591 174.012 174.600 0.006 0.000 1.145 345 S CA -1.009 57.191 58.200 0.001 0.000 0.852 345 S CB 1.731 64.924 63.200 -0.011 0.000 1.119 345 S HN -0.113 nan 8.310 nan 0.000 0.465 346 S N 0.902 116.605 115.700 0.006 0.000 2.617 346 S HA 0.558 5.028 4.470 0.000 0.000 0.283 346 S C 0.126 174.734 174.600 0.014 0.000 1.189 346 S CA -0.651 57.558 58.200 0.015 0.000 1.036 346 S CB 1.510 64.721 63.200 0.018 0.000 1.014 346 S HN 1.079 nan 8.310 nan 0.000 0.522 347 V N 4.925 124.861 119.914 0.037 0.000 2.599 347 V HA 0.192 4.312 4.120 0.000 0.000 0.300 347 V C -2.062 174.063 176.094 0.051 0.000 1.034 347 V CA -1.507 60.829 62.300 0.060 0.000 1.115 347 V CB 0.243 32.126 31.823 0.100 0.000 0.934 347 V HN 0.693 nan 8.190 nan 0.000 0.485 348 P HA 0.201 nan 4.420 nan 0.000 0.271 348 P C -0.499 176.851 177.300 0.083 0.000 1.216 348 P CA 0.195 63.318 63.100 0.039 0.000 0.771 348 P CB 1.012 32.716 31.700 0.007 0.000 0.864 349 T N 1.665 116.256 114.554 0.063 0.000 2.930 349 T HA 0.486 4.836 4.350 0.000 0.000 0.290 349 T C -1.339 173.396 174.700 0.058 0.000 1.052 349 T CA -0.523 61.614 62.100 0.063 0.000 1.017 349 T CB 0.931 69.827 68.868 0.048 0.000 1.137 349 T HN 0.538 nan 8.240 nan 0.000 0.511 350 C N 2.863 122.196 119.300 0.054 0.000 2.442 350 C HA 0.699 5.159 4.460 0.000 0.000 0.335 350 C C 0.196 175.209 174.990 0.039 0.000 1.134 350 C CA -0.572 58.477 59.018 0.050 0.000 1.344 350 C CB 0.135 27.911 27.740 0.060 0.000 1.956 350 C HN 0.900 nan 8.230 nan 0.000 0.438 351 S N 5.123 120.844 115.700 0.034 0.000 2.465 351 S HA 0.546 5.016 4.470 0.000 0.000 0.280 351 S C -0.523 174.092 174.600 0.025 0.000 1.232 351 S CA -0.030 58.186 58.200 0.026 0.000 1.066 351 S CB -0.112 63.101 63.200 0.023 0.000 0.929 351 S HN 0.665 nan 8.310 nan 0.000 0.494 352 L N 4.262 125.499 121.223 0.023 0.000 2.343 352 L HA 0.351 4.692 4.340 0.000 0.000 0.278 352 L C 0.560 177.442 176.870 0.020 0.000 0.996 352 L CA -0.636 54.217 54.840 0.022 0.000 0.831 352 L CB 1.897 43.970 42.059 0.023 0.000 1.232 352 L HN 0.485 nan 8.230 nan 0.000 0.413 353 T N 2.810 117.376 114.554 0.019 0.000 2.834 353 T HA 0.471 4.821 4.350 0.000 0.000 0.298 353 T C 0.213 174.927 174.700 0.023 0.000 0.966 353 T CA -0.385 61.725 62.100 0.018 0.000 1.141 353 T CB 0.469 69.345 68.868 0.013 0.000 0.905 353 T HN 0.638 nan 8.240 nan 0.000 0.535 354 A N 4.573 127.406 122.820 0.023 0.000 2.310 354 A HA 0.655 4.975 4.320 0.000 0.000 0.299 354 A C 0.616 178.216 177.584 0.027 0.000 1.147 354 A CA -0.574 51.481 52.037 0.029 0.000 0.818 354 A CB 1.215 20.230 19.000 0.025 0.000 1.096 354 A HN 0.877 nan 8.150 nan 0.000 0.495 355 T N -0.149 114.426 114.554 0.035 0.000 2.804 355 T HA 0.643 4.993 4.350 0.000 0.000 0.272 355 T C 0.569 175.288 174.700 0.032 0.000 0.986 355 T CA 0.208 62.325 62.100 0.029 0.000 0.999 355 T CB 0.893 69.776 68.868 0.026 0.000 1.307 355 T HN 1.328 nan 8.240 nan 0.000 0.586 356 S N 0.393 116.109 115.700 0.026 0.000 2.672 356 S HA 0.322 4.792 4.470 0.000 0.000 0.276 356 S C 0.737 175.357 174.600 0.033 0.000 1.207 356 S CA -0.419 57.797 58.200 0.027 0.000 1.002 356 S CB 0.821 64.033 63.200 0.020 0.000 0.998 356 S HN 0.671 nan 8.310 nan 0.000 0.542 357 D N 0.702 121.123 120.400 0.035 0.000 2.149 357 D HA -0.103 4.537 4.640 0.000 0.000 0.194 357 D C 1.421 177.737 176.300 0.028 0.000 1.001 357 D CA 1.519 55.543 54.000 0.039 0.000 0.849 357 D CB 0.018 40.840 40.800 0.036 0.000 0.939 357 D HN 0.694 nan 8.370 nan 0.000 0.449 358 E N -0.314 119.898 120.200 0.021 0.000 2.481 358 E HA 0.238 4.588 4.350 0.000 0.000 0.198 358 E C 0.538 177.145 176.600 0.011 0.000 1.027 358 E CA -0.120 56.289 56.400 0.015 0.000 0.900 358 E CB 0.487 30.196 29.700 0.014 0.000 0.993 358 E HN 0.110 nan 8.360 nan 0.000 0.482 359 A N 1.293 124.120 122.820 0.012 0.000 2.406 359 A HA 0.413 4.733 4.320 0.000 0.000 0.243 359 A C 0.913 178.499 177.584 0.004 0.000 1.082 359 A CA 0.381 52.423 52.037 0.008 0.000 0.786 359 A CB 0.086 19.093 19.000 0.010 0.000 1.029 359 A HN 0.119 nan 8.150 nan 0.000 0.495 360 G N -0.226 108.575 108.800 0.002 0.000 2.414 360 G HA2 0.382 4.343 3.960 0.000 0.000 0.236 360 G HA3 0.382 4.343 3.960 0.000 0.000 0.236 360 G C 0.047 174.944 174.900 -0.006 0.000 1.293 360 G CA -0.299 44.801 45.100 -0.001 0.000 0.869 360 G HN 0.847 nan 8.290 nan 0.000 0.556 361 L N 1.635 122.851 121.223 -0.012 0.000 2.483 361 L HA 0.369 4.709 4.340 0.000 0.000 0.276 361 L C 0.749 177.609 176.870 -0.018 0.000 1.213 361 L CA 0.777 55.602 54.840 -0.025 0.000 0.843 361 L CB 0.830 42.868 42.059 -0.035 0.000 1.107 361 L HN 0.474 nan 8.230 nan 0.000 0.487 362 T N 3.989 118.532 114.554 -0.020 0.000 2.876 362 T HA 0.204 4.554 4.350 0.000 0.000 0.289 362 T C 0.847 175.539 174.700 -0.013 0.000 1.014 362 T CA -0.229 61.865 62.100 -0.010 0.000 0.986 362 T CB 1.610 70.478 68.868 -0.001 0.000 1.021 362 T HN 0.726 nan 8.240 nan 0.000 0.458 363 N N 1.882 120.576 118.700 -0.010 0.000 2.037 363 N HA -0.180 4.560 4.740 0.000 0.000 0.196 363 N C 1.229 176.737 175.510 -0.003 0.000 1.034 363 N CA 2.112 55.157 53.050 -0.009 0.000 0.861 363 N CB -0.043 38.441 38.487 -0.005 0.000 1.039 363 N HN 0.528 nan 8.380 nan 0.000 0.427 364 D N -0.398 120.005 120.400 0.006 0.000 2.149 364 D HA -0.135 4.505 4.640 0.000 0.000 0.198 364 D C 1.720 178.037 176.300 0.028 0.000 0.990 364 D CA 0.870 54.879 54.000 0.016 0.000 0.839 364 D CB -0.318 40.493 40.800 0.018 0.000 0.948 364 D HN 0.399 nan 8.370 nan 0.000 0.460 365 E N 0.053 120.271 120.200 0.030 0.000 2.150 365 E HA -0.044 4.306 4.350 0.000 0.000 0.193 365 E C 2.042 178.684 176.600 0.070 0.000 0.985 365 E CA 0.456 56.898 56.400 0.070 0.000 0.814 365 E CB -0.163 29.560 29.700 0.038 0.000 0.752 365 E HN 0.311 nan 8.360 nan 0.000 0.466 366 I N -0.587 119.971 120.570 -0.021 0.000 2.179 366 I HA -0.257 3.913 4.170 0.000 0.000 0.242 366 I C 2.074 178.145 176.117 -0.076 0.000 1.088 366 I CA 0.726 61.979 61.300 -0.079 0.000 1.357 366 I CB -0.216 37.730 38.000 -0.090 0.000 1.051 366 I HN 0.029 nan 8.210 nan 0.000 0.409 367 V N 0.624 120.513 119.914 -0.041 0.000 2.332 367 V HA -0.304 3.816 4.120 0.000 0.000 0.248 367 V C 2.584 178.669 176.094 -0.014 0.000 1.055 367 V CA 1.871 64.147 62.300 -0.040 0.000 1.038 367 V CB -0.794 31.024 31.823 -0.008 0.000 0.651 367 V HN 0.363 nan 8.190 nan 0.000 0.450 368 R N -1.068 119.454 120.500 0.036 0.000 2.091 368 R HA -0.190 4.150 4.340 0.000 0.000 0.238 368 R C 2.353 178.654 176.300 0.001 0.000 1.136 368 R CA 1.954 58.072 56.100 0.031 0.000 0.959 368 R CB -0.286 30.050 30.300 0.061 0.000 0.856 368 R HN 0.625 nan 8.270 nan 0.000 0.437 369 H N -0.414 118.617 119.070 -0.064 0.000 2.333 369 H HA -0.014 4.542 4.556 0.000 0.000 0.302 369 H C 1.900 177.168 175.328 -0.099 0.000 1.075 369 H CA 1.726 57.740 56.048 -0.057 0.000 1.348 369 H CB -0.028 29.714 29.762 -0.034 0.000 1.393 369 H HN 0.147 nan 8.280 nan 0.000 0.509 370 I N 0.073 120.581 120.570 -0.103 0.000 2.226 370 I HA -0.270 3.900 4.170 0.000 0.000 0.245 370 I C 2.170 178.238 176.117 -0.082 0.000 1.100 370 I CA 1.274 62.449 61.300 -0.209 0.000 1.374 370 I CB -0.352 37.401 38.000 -0.411 0.000 1.057 370 I HN 0.339 nan 8.210 nan 0.000 0.413 371 N N 0.695 119.358 118.700 -0.061 0.000 2.094 371 N HA -0.214 4.526 4.740 0.000 0.000 0.191 371 N C 1.879 177.372 175.510 -0.028 0.000 1.023 371 N CA 1.241 54.270 53.050 -0.036 0.000 0.857 371 N CB -0.037 38.435 38.487 -0.025 0.000 1.013 371 N HN 0.351 nan 8.380 nan 0.000 0.426 372 A N 0.476 123.274 122.820 -0.036 0.000 2.067 372 A HA -0.056 4.264 4.320 0.000 0.000 0.219 372 A C 2.061 179.640 177.584 -0.008 0.000 1.158 372 A CA 0.672 52.688 52.037 -0.035 0.000 0.661 372 A CB -0.404 18.553 19.000 -0.073 0.000 0.801 372 A HN 0.343 nan 8.150 nan 0.000 0.452 373 L N -0.314 120.916 121.223 0.012 0.000 2.156 373 L HA 0.060 4.400 4.340 0.000 0.000 0.208 373 L C 0.315 177.202 176.870 0.027 0.000 1.095 373 L CA 0.200 55.067 54.840 0.044 0.000 0.770 373 L CB -0.260 41.858 42.059 0.099 0.000 0.914 373 L HN 0.318 nan 8.230 nan 0.000 0.439 374 L N 0.751 121.979 121.223 0.009 0.000 2.513 374 L HA 0.029 4.369 4.340 0.000 0.000 0.272 374 L C 0.547 177.411 176.870 -0.010 0.000 1.187 374 L CA 0.099 54.938 54.840 -0.002 0.000 0.895 374 L CB 0.203 42.254 42.059 -0.013 0.000 1.147 374 L HN 0.227 nan 8.230 nan 0.000 0.483 375 T N -2.173 112.372 114.554 -0.015 0.000 2.858 375 T HA 0.255 4.605 4.350 0.000 0.000 0.285 375 T C 0.982 175.662 174.700 -0.032 0.000 1.052 375 T CA -0.167 61.921 62.100 -0.020 0.000 1.009 375 T CB 1.586 70.445 68.868 -0.015 0.000 1.241 375 T HN 0.546 nan 8.240 nan 0.000 0.542 376 S N -0.005 115.674 115.700 -0.034 0.000 2.469 376 S HA -0.116 4.354 4.470 0.000 0.000 0.238 376 S C 1.319 175.892 174.600 -0.045 0.000 0.998 376 S CA 1.204 59.379 58.200 -0.041 0.000 0.957 376 S CB -0.782 62.394 63.200 -0.039 0.000 0.764 376 S HN 0.762 nan 8.310 nan 0.000 0.514 377 N N 1.125 119.798 118.700 -0.043 0.000 2.235 377 N HA 0.164 4.904 4.740 0.000 0.000 0.209 377 N C -0.746 174.715 175.510 -0.081 0.000 1.122 377 N CA 0.054 53.072 53.050 -0.053 0.000 0.845 377 N CB 0.252 38.718 38.487 -0.036 0.000 1.004 377 N HN 0.297 nan 8.380 nan 0.000 0.499 378 T N -0.379 114.128 114.554 -0.078 0.000 2.875 378 T HA 0.345 4.695 4.350 0.000 0.000 0.284 378 T C -0.349 174.270 174.700 -0.135 0.000 0.995 378 T CA -0.213 61.827 62.100 -0.101 0.000 1.060 378 T CB 1.558 70.398 68.868 -0.047 0.000 0.967 378 T HN -0.078 nan 8.240 nan 0.000 0.476 379 T N 3.623 118.044 114.554 -0.220 0.000 2.791 379 T HA 0.447 4.798 4.350 0.000 0.000 0.288 379 T C -0.626 174.042 174.700 -0.053 0.000 0.999 379 T CA -0.568 61.434 62.100 -0.164 0.000 0.952 379 T CB 0.548 69.245 68.868 -0.284 0.000 0.938 379 T HN 0.356 nan 8.240 nan 0.000 0.444 380 L N 4.867 126.096 121.223 0.010 0.000 2.272 380 L HA 0.614 4.954 4.340 0.000 0.000 0.289 380 L C -0.866 176.061 176.870 0.095 0.000 1.032 380 L CA -0.715 54.159 54.840 0.056 0.000 0.810 380 L CB 1.027 43.109 42.059 0.038 0.000 1.205 380 L HN 0.380 nan 8.230 nan 0.000 0.422 381 V N 4.600 124.586 119.914 0.120 0.000 2.370 381 V HA 0.551 4.671 4.120 0.000 0.000 0.283 381 V C 0.268 176.476 176.094 0.190 0.000 1.023 381 V CA -0.539 61.850 62.300 0.148 0.000 0.857 381 V CB 1.352 33.194 31.823 0.031 0.000 0.985 381 V HN 0.847 nan 8.190 nan 0.000 0.443 382 A N 3.734 126.729 122.820 0.292 0.000 2.291 382 A HA 0.735 5.055 4.320 0.000 0.000 0.311 382 A C -0.288 177.545 177.584 0.416 0.000 1.224 382 A CA -0.556 51.650 52.037 0.281 0.000 0.821 382 A CB 1.050 20.178 19.000 0.214 0.000 1.172 382 A HN 0.806 nan 8.150 nan 0.000 0.494 383 E N 1.631 122.003 120.200 0.287 0.000 2.392 383 E HA 0.355 4.705 4.350 0.000 0.000 0.259 383 E C 0.150 176.695 176.600 -0.092 0.000 1.108 383 E CA 0.186 56.728 56.400 0.237 0.000 0.916 383 E CB 0.504 30.285 29.700 0.136 0.000 0.989 383 E HN 0.561 nan 8.360 nan 0.000 0.432 384 T N 2.403 116.780 114.554 -0.295 0.000 2.934 384 T HA 0.494 4.844 4.350 0.000 0.000 0.306 384 T C 0.321 174.572 174.700 -0.749 0.000 1.042 384 T CA 0.697 62.154 62.100 -1.072 0.000 1.145 384 T CB 0.140 68.595 68.868 -0.689 0.000 0.982 384 T HN 0.755 nan 8.240 nan 0.000 0.544 385 G N 2.815 111.079 108.800 -0.892 0.000 2.298 385 G HA2 -0.092 3.868 3.960 0.000 0.000 0.309 385 G HA3 -0.092 3.868 3.960 0.000 0.000 0.309 385 G C 0.245 175.064 174.900 -0.134 0.000 1.279 385 G CA -0.052 44.832 45.100 -0.360 0.000 1.042 385 G HN 0.548 nan 8.290 nan 0.000 0.480 386 D N -0.042 120.370 120.400 0.020 0.000 2.309 386 D HA 0.014 4.654 4.640 0.000 0.000 0.212 386 D C 2.483 178.898 176.300 0.191 0.000 0.968 386 D CA 1.866 55.970 54.000 0.174 0.000 0.882 386 D CB -0.095 40.744 40.800 0.066 0.000 0.918 386 D HN 0.295 nan 8.370 nan 0.000 0.503 387 S N -0.441 115.304 115.700 0.076 0.000 2.400 387 S HA -0.151 4.319 4.470 0.000 0.000 0.232 387 S C 1.499 176.198 174.600 0.165 0.000 1.025 387 S CA 0.539 58.795 58.200 0.094 0.000 0.993 387 S CB -0.312 62.927 63.200 0.065 0.000 0.808 387 S HN 0.455 nan 8.310 nan 0.000 0.478 388 W N 1.255 122.501 121.300 -0.090 0.000 2.321 388 W HA -0.052 4.608 4.660 0.000 0.000 0.306 388 W C 1.791 178.106 176.519 -0.340 0.000 1.217 388 W CA 0.373 57.533 57.345 -0.310 0.000 1.257 388 W CB -1.318 27.776 29.460 -0.610 0.000 1.145 388 W HN 0.332 nan 8.180 nan 0.000 0.509 389 F N 0.612 120.677 119.950 0.191 0.000 2.234 389 F HA -0.116 4.411 4.527 0.000 0.000 0.296 389 F C 2.127 177.968 175.800 0.069 0.000 1.089 389 F CA 1.626 59.689 58.000 0.104 0.000 1.343 389 F CB -1.074 37.941 39.000 0.024 0.000 1.040 389 F HN -0.004 nan 8.300 nan 0.000 0.498 390 N N 0.451 119.276 118.700 0.208 0.000 2.467 390 N HA 0.062 4.802 4.740 0.000 0.000 0.184 390 N C 1.775 177.325 175.510 0.066 0.000 1.106 390 N CA 0.725 53.843 53.050 0.114 0.000 0.892 390 N CB -0.126 38.405 38.487 0.073 0.000 0.969 390 N HN 0.244 nan 8.380 nan 0.000 0.454 391 A N 1.940 124.797 122.820 0.062 0.000 1.898 391 A HA -0.058 4.262 4.320 0.000 0.000 0.216 391 A C 2.300 179.887 177.584 0.004 0.000 1.181 391 A CA 1.022 53.072 52.037 0.022 0.000 0.620 391 A CB -0.272 18.736 19.000 0.014 0.000 0.819 391 A HN 0.089 nan 8.150 nan 0.000 0.442 392 M N -0.298 119.308 119.600 0.011 0.000 2.267 392 M HA -0.078 4.402 4.480 0.000 0.000 0.263 392 M C 1.743 178.086 176.300 0.073 0.000 1.063 392 M CA 1.232 56.551 55.300 0.032 0.000 1.090 392 M CB -1.207 31.448 32.600 0.092 0.000 1.392 392 M HN 0.361 nan 8.290 nan 0.000 0.422 393 R N -1.125 119.422 120.500 0.077 0.000 2.310 393 R HA 0.263 4.603 4.340 0.000 0.000 0.202 393 R C 0.137 176.470 176.300 0.054 0.000 0.933 393 R CA -0.064 56.081 56.100 0.075 0.000 1.054 393 R CB 0.017 30.363 30.300 0.076 0.000 0.985 393 R HN 0.296 nan 8.270 nan 0.000 0.489 394 M N 0.243 119.868 119.600 0.041 0.000 2.318 394 M HA 0.172 4.652 4.480 0.000 0.000 0.347 394 M C -0.290 176.030 176.300 0.034 0.000 1.175 394 M CA -0.067 55.247 55.300 0.025 0.000 1.075 394 M CB 2.142 34.743 32.600 0.002 0.000 1.614 394 M HN -0.143 nan 8.290 nan 0.000 0.456 395 T N 4.897 119.468 114.554 0.029 0.000 2.727 395 T HA 0.496 4.846 4.350 0.000 0.000 0.298 395 T C -0.574 174.121 174.700 -0.008 0.000 0.942 395 T CA -0.715 61.402 62.100 0.028 0.000 0.997 395 T CB -0.368 68.522 68.868 0.037 0.000 0.917 395 T HN 0.439 nan 8.240 nan 0.000 0.487 396 L N 3.284 124.485 121.223 -0.037 0.000 2.295 396 L HA 0.703 5.043 4.340 0.000 0.000 0.285 396 L C -2.469 174.359 176.870 -0.070 0.000 1.035 396 L CA -2.457 52.352 54.840 -0.053 0.000 0.806 396 L CB -0.106 41.918 42.059 -0.060 0.000 1.214 396 L HN 0.207 nan 8.230 nan 0.000 0.426 397 P HA 0.051 nan 4.420 nan 0.000 0.269 397 P C -0.508 176.747 177.300 -0.074 0.000 1.215 397 P CA -0.414 62.653 63.100 -0.056 0.000 0.780 397 P CB 0.557 32.233 31.700 -0.041 0.000 0.898 398 R N 0.960 121.412 120.500 -0.079 0.000 2.504 398 R HA 0.189 4.529 4.340 0.000 0.000 0.291 398 R C 1.276 177.531 176.300 -0.074 0.000 0.974 398 R CA 1.516 57.560 56.100 -0.092 0.000 1.077 398 R CB -0.823 29.425 30.300 -0.088 0.000 0.926 398 R HN 0.866 nan 8.270 nan 0.000 0.407 399 G N 2.098 110.853 108.800 -0.076 0.000 2.254 399 G HA2 -0.283 3.677 3.960 0.000 0.000 0.225 399 G HA3 -0.283 3.677 3.960 0.000 0.000 0.225 399 G C 0.063 174.932 174.900 -0.051 0.000 1.003 399 G CA -0.062 45.002 45.100 -0.059 0.000 0.622 399 G HN 0.930 nan 8.290 nan 0.000 0.507 400 A N 0.258 123.046 122.820 -0.053 0.000 2.445 400 A HA 0.739 5.060 4.320 0.000 0.000 0.242 400 A C 0.541 178.107 177.584 -0.031 0.000 1.075 400 A CA 0.651 52.660 52.037 -0.047 0.000 0.777 400 A CB 0.283 19.254 19.000 -0.047 0.000 1.013 400 A HN 0.568 nan 8.150 nan 0.000 0.493 401 R N 0.509 120.994 120.500 -0.025 0.000 2.514 401 R HA 0.595 4.935 4.340 0.000 0.000 0.301 401 R C -1.259 175.048 176.300 0.011 0.000 0.962 401 R CA -0.340 55.766 56.100 0.009 0.000 0.882 401 R CB 2.064 32.370 30.300 0.010 0.000 1.143 401 R HN 0.492 nan 8.270 nan 0.000 0.452 402 V N 2.916 122.843 119.914 0.022 0.000 2.555 402 V HA 0.391 4.511 4.120 0.000 0.000 0.302 402 V C -0.603 175.522 176.094 0.051 0.000 1.038 402 V CA -0.792 61.515 62.300 0.012 0.000 0.887 402 V CB 1.987 33.778 31.823 -0.054 0.000 0.991 402 V HN 0.651 nan 8.190 nan 0.000 0.434 403 E N 4.912 125.184 120.200 0.119 0.000 2.155 403 E HA 0.627 4.977 4.350 0.000 0.000 0.264 403 E C -1.164 175.606 176.600 0.283 0.000 0.886 403 E CA -0.291 56.245 56.400 0.226 0.000 0.752 403 E CB 2.425 32.320 29.700 0.324 0.000 1.133 403 E HN 0.477 nan 8.360 nan 0.000 0.414 404 L N 1.116 122.385 121.223 0.078 0.000 2.323 404 L HA 0.417 4.757 4.340 0.000 0.000 0.265 404 L C 0.493 177.148 176.870 -0.358 0.000 1.012 404 L CA -0.561 54.214 54.840 -0.108 0.000 0.820 404 L CB 2.140 44.015 42.059 -0.306 0.000 1.334 404 L HN 0.397 nan 8.230 nan 0.000 0.427 405 E N 2.141 122.010 120.200 -0.552 0.000 3.786 405 E HA 0.227 4.577 4.350 0.000 0.000 0.215 405 E C 0.207 176.679 176.600 -0.214 0.000 1.188 405 E CA -0.071 55.944 56.400 -0.642 0.000 1.248 405 E CB 0.599 29.389 29.700 -1.518 0.000 1.260 405 E HN 0.670 nan 8.360 nan 0.000 0.426 406 M N 0.390 119.818 119.600 -0.287 0.000 2.558 406 M HA -0.033 4.447 4.480 0.000 0.000 0.255 406 M C 1.832 178.078 176.300 -0.089 0.000 1.113 406 M CA 0.657 55.745 55.300 -0.353 0.000 1.097 406 M CB 0.228 32.343 32.600 -0.809 0.000 1.426 406 M HN 0.163 nan 8.290 nan 0.000 0.488 407 Q N 0.316 120.094 119.800 -0.037 0.000 2.107 407 Q HA -0.069 4.271 4.340 0.000 0.000 0.195 407 Q C 1.830 177.938 176.000 0.181 0.000 0.964 407 Q CA 1.446 57.277 55.803 0.048 0.000 0.833 407 Q CB -0.251 28.517 28.738 0.050 0.000 0.910 407 Q HN 0.605 nan 8.270 nan 0.000 0.465 408 W N 0.544 121.830 121.300 -0.024 0.000 2.444 408 W HA 0.076 4.736 4.660 0.000 0.000 0.308 408 W C 0.548 177.112 176.519 0.075 0.000 1.183 408 W CA 1.482 58.846 57.345 0.032 0.000 1.340 408 W CB -0.038 29.453 29.460 0.050 0.000 1.138 408 W HN 0.384 nan 8.180 nan 0.000 0.510 409 G N 1.242 110.150 108.800 0.181 0.000 2.295 409 G HA2 -0.324 3.636 3.960 0.000 0.000 0.287 409 G HA3 -0.324 3.636 3.960 0.000 0.000 0.287 409 G C -0.223 174.681 174.900 0.007 0.000 1.055 409 G CA 0.353 45.547 45.100 0.158 0.000 0.922 409 G HN 0.578 nan 8.290 nan 0.000 0.503 410 H N 0.942 119.988 119.070 -0.040 0.000 2.820 410 H HA 0.385 4.941 4.556 0.000 0.000 0.278 410 H C 1.456 176.792 175.328 0.013 0.000 1.142 410 H CA -0.268 55.774 56.048 -0.011 0.000 1.346 410 H CB -0.007 29.909 29.762 0.257 0.000 1.438 410 H HN 0.655 nan 8.280 nan 0.000 0.473 411 I N 1.355 121.886 120.570 -0.066 0.000 2.880 411 I HA 0.135 4.305 4.170 0.000 0.000 0.296 411 I C 1.213 177.426 176.117 0.160 0.000 1.220 411 I CA 1.087 62.382 61.300 -0.010 0.000 1.435 411 I CB 0.398 38.305 38.000 -0.155 0.000 1.339 411 I HN 0.755 nan 8.210 nan 0.000 0.583 412 G N 4.644 113.534 108.800 0.150 0.000 2.268 412 G HA2 -0.355 3.606 3.960 0.000 0.000 0.240 412 G HA3 -0.355 3.606 3.960 0.000 0.000 0.240 412 G C 0.447 175.391 174.900 0.074 0.000 1.010 412 G CA 0.544 45.730 45.100 0.142 0.000 0.618 412 G HN 1.130 nan 8.290 nan 0.000 0.516 413 W N 1.977 123.169 121.300 -0.180 0.000 2.305 413 W HA -0.053 4.607 4.660 0.000 0.000 0.308 413 W C 2.396 178.768 176.519 -0.244 0.000 1.226 413 W CA 2.775 59.784 57.345 -0.561 0.000 1.253 413 W CB -0.663 28.456 29.460 -0.568 0.000 1.146 413 W HN 0.371 nan 8.180 nan 0.000 0.507 414 S N 0.143 115.750 115.700 -0.154 0.000 2.390 414 S HA -0.319 4.151 4.470 0.000 0.000 0.234 414 S C 1.710 176.078 174.600 -0.388 0.000 1.063 414 S CA 2.716 60.703 58.200 -0.354 0.000 1.108 414 S CB -0.912 62.303 63.200 0.024 0.000 0.975 414 S HN 0.207 nan 8.310 nan 0.000 0.442 415 V N 3.211 123.016 119.914 -0.181 0.000 2.239 415 V HA -0.059 4.061 4.120 0.000 0.000 0.242 415 V C -0.608 175.421 176.094 -0.109 0.000 1.038 415 V CA 1.823 64.071 62.300 -0.086 0.000 1.002 415 V CB -1.806 29.997 31.823 -0.034 0.000 0.641 415 V HN 0.449 nan 8.190 nan 0.000 0.449 416 P HA -0.135 nan 4.420 nan 0.000 0.218 416 P C 2.004 179.257 177.300 -0.078 0.000 1.149 416 P CA 1.899 64.985 63.100 -0.024 0.000 0.817 416 P CB -0.053 31.672 31.700 0.042 0.000 0.785 417 S N -0.139 115.352 115.700 -0.348 0.000 2.356 417 S HA -0.141 4.329 4.470 0.000 0.000 0.223 417 S C 2.096 176.508 174.600 -0.314 0.000 1.032 417 S CA 1.427 59.343 58.200 -0.472 0.000 1.005 417 S CB -0.996 61.426 63.200 -1.297 0.000 0.867 417 S HN 0.134 nan 8.310 nan 0.000 0.449 418 A N 0.555 123.196 122.820 -0.297 0.000 1.933 418 A HA -0.020 4.300 4.320 0.000 0.000 0.218 418 A C 1.952 179.485 177.584 -0.085 0.000 1.175 418 A CA 1.648 53.602 52.037 -0.139 0.000 0.628 418 A CB -1.006 17.951 19.000 -0.072 0.000 0.814 418 A HN 0.687 nan 8.150 nan 0.000 0.444 419 F N 1.204 121.055 119.950 -0.164 0.000 2.075 419 F HA -0.020 4.507 4.527 0.000 0.000 0.297 419 F C 2.269 178.011 175.800 -0.097 0.000 1.113 419 F CA 1.608 59.540 58.000 -0.114 0.000 1.218 419 F CB -0.889 38.067 39.000 -0.073 0.000 0.984 419 F HN 0.173 nan 8.300 nan 0.000 0.472 420 G N 0.342 108.960 108.800 -0.303 0.000 2.421 420 G HA2 -0.337 3.623 3.960 0.000 0.000 0.216 420 G HA3 -0.337 3.623 3.960 0.000 0.000 0.216 420 G C 1.697 176.520 174.900 -0.129 0.000 1.171 420 G CA 0.825 45.737 45.100 -0.312 0.000 0.775 420 G HN 0.424 nan 8.290 nan 0.000 0.543 421 N N 1.438 120.046 118.700 -0.154 0.000 2.069 421 N HA -0.136 4.604 4.740 0.000 0.000 0.191 421 N C 2.525 177.859 175.510 -0.293 0.000 1.031 421 N CA 1.578 54.547 53.050 -0.135 0.000 0.852 421 N CB -0.347 38.121 38.487 -0.031 0.000 1.018 421 N HN 0.247 nan 8.380 nan 0.000 0.423 422 A N 1.329 123.802 122.820 -0.578 0.000 1.902 422 A HA -0.110 4.210 4.320 0.000 0.000 0.217 422 A C 2.342 179.679 177.584 -0.411 0.000 1.181 422 A CA 1.240 52.778 52.037 -0.832 0.000 0.623 422 A CB -0.479 18.111 19.000 -0.684 0.000 0.818 422 A HN 0.268 nan 8.150 nan 0.000 0.443 423 M N -0.563 118.796 119.600 -0.402 0.000 2.144 423 M HA -0.162 4.318 4.480 0.000 0.000 0.260 423 M C 2.068 178.177 176.300 -0.317 0.000 1.067 423 M CA 1.692 56.742 55.300 -0.417 0.000 1.095 423 M CB -1.408 30.887 32.600 -0.509 0.000 1.365 423 M HN 0.504 nan 8.290 nan 0.000 0.406 424 G N -0.860 107.775 108.800 -0.274 0.000 2.985 424 G HA2 0.053 4.014 3.960 0.000 0.000 0.209 424 G HA3 0.053 4.014 3.960 0.000 0.000 0.209 424 G C 0.365 175.115 174.900 -0.250 0.000 1.165 424 G CA 0.602 45.406 45.100 -0.493 0.000 0.776 424 G HN 0.545 nan 8.290 nan 0.000 0.541 425 S N -0.845 114.783 115.700 -0.120 0.000 2.605 425 S HA 0.237 4.707 4.470 0.000 0.000 0.142 425 S C 0.473 175.128 174.600 0.091 0.000 1.452 425 S CA -0.587 57.618 58.200 0.009 0.000 1.240 425 S CB 0.451 63.694 63.200 0.072 0.000 1.538 425 S HN 0.233 nan 8.310 nan 0.000 0.394 426 Q N 1.648 121.461 119.800 0.022 0.000 2.437 426 Q HA -0.095 4.245 4.340 0.000 0.000 0.210 426 Q C 1.398 177.438 176.000 0.066 0.000 0.972 426 Q CA 1.434 57.256 55.803 0.033 0.000 0.903 426 Q CB -0.118 28.624 28.738 0.006 0.000 0.967 426 Q HN 0.877 nan 8.270 nan 0.000 0.486 427 D N 0.153 120.586 120.400 0.055 0.000 2.317 427 D HA -0.078 4.562 4.640 0.000 0.000 0.211 427 D C 0.461 176.782 176.300 0.035 0.000 0.966 427 D CA 0.319 54.341 54.000 0.038 0.000 0.876 427 D CB 0.159 40.970 40.800 0.018 0.000 0.927 427 D HN 0.099 nan 8.370 nan 0.000 0.519 428 R N 0.096 120.627 120.500 0.052 0.000 2.549 428 R HA 0.380 4.720 4.340 0.000 0.000 0.267 428 R C -0.277 176.014 176.300 -0.015 0.000 1.045 428 R CA -0.682 55.399 56.100 -0.031 0.000 1.115 428 R CB 0.691 30.899 30.300 -0.152 0.000 1.121 428 R HN -0.062 nan 8.270 nan 0.000 0.543 429 Q N 1.114 120.864 119.800 -0.084 0.000 2.279 429 Q HA 0.188 4.528 4.340 0.000 0.000 0.256 429 Q C -1.187 174.720 176.000 -0.155 0.000 0.937 429 Q CA 0.192 55.976 55.803 -0.032 0.000 0.933 429 Q CB 1.005 29.740 28.738 -0.005 0.000 1.189 429 Q HN 0.375 nan 8.270 nan 0.000 0.417 430 H N 0.286 119.378 119.070 0.037 0.000 2.476 430 H HA 0.580 5.136 4.556 0.000 0.000 0.328 430 H C -0.941 174.427 175.328 0.068 0.000 1.073 430 H CA -0.531 55.542 56.048 0.043 0.000 1.229 430 H CB 1.020 30.800 29.762 0.029 0.000 1.432 430 H HN 0.282 nan 8.280 nan 0.000 0.477 431 V N 4.707 124.716 119.914 0.159 0.000 2.540 431 V HA 0.373 4.493 4.120 0.000 0.000 0.302 431 V C -0.550 175.659 176.094 0.191 0.000 1.035 431 V CA -0.784 61.632 62.300 0.194 0.000 0.873 431 V CB 2.042 33.991 31.823 0.210 0.000 0.992 431 V HN 0.480 nan 8.190 nan 0.000 0.428 432 V N 5.533 125.576 119.914 0.215 0.000 2.604 432 V HA 0.542 4.662 4.120 0.000 0.000 0.305 432 V C -0.229 176.006 176.094 0.236 0.000 1.043 432 V CA -0.518 61.888 62.300 0.176 0.000 0.888 432 V CB 1.938 33.835 31.823 0.123 0.000 0.995 432 V HN 0.834 nan 8.190 nan 0.000 0.429 433 M N 5.034 124.744 119.600 0.182 0.000 2.114 433 M HA 0.648 5.128 4.480 0.000 0.000 0.332 433 M C -1.111 175.264 176.300 0.125 0.000 1.014 433 M CA -0.590 54.807 55.300 0.162 0.000 0.956 433 M CB 1.911 34.577 32.600 0.109 0.000 1.551 433 M HN 0.453 nan 8.290 nan 0.000 0.427 434 V N 2.900 122.873 119.914 0.097 0.000 2.733 434 V HA 0.822 4.942 4.120 0.000 0.000 0.306 434 V C -0.081 176.016 176.094 0.005 0.000 1.084 434 V CA -0.294 62.051 62.300 0.077 0.000 0.905 434 V CB 2.203 34.112 31.823 0.143 0.000 1.010 434 V HN 0.931 nan 8.190 nan 0.000 0.424 435 G N 3.446 112.244 108.800 -0.004 0.000 2.599 435 G HA2 0.286 4.246 3.960 0.000 0.000 0.264 435 G HA3 0.286 4.246 3.960 0.000 0.000 0.264 435 G C 0.662 175.509 174.900 -0.089 0.000 1.200 435 G CA 0.426 45.495 45.100 -0.052 0.000 0.896 435 G HN 0.924 nan 8.290 nan 0.000 0.536 436 D N -0.022 120.274 120.400 -0.174 0.000 2.117 436 D HA -0.092 4.548 4.640 0.000 0.000 0.198 436 D C 2.224 178.479 176.300 -0.074 0.000 0.982 436 D CA 1.328 55.149 54.000 -0.298 0.000 0.828 436 D CB -0.969 39.624 40.800 -0.344 0.000 0.967 436 D HN 0.476 nan 8.370 nan 0.000 0.464 437 G N 0.431 109.255 108.800 0.040 0.000 2.421 437 G HA2 -0.250 3.711 3.960 0.000 0.000 0.216 437 G HA3 -0.250 3.711 3.960 0.000 0.000 0.216 437 G C 1.855 176.852 174.900 0.161 0.000 1.171 437 G CA 1.223 46.455 45.100 0.221 0.000 0.775 437 G HN 0.366 nan 8.290 nan 0.000 0.543 438 S N 0.309 116.062 115.700 0.088 0.000 2.382 438 S HA -0.078 4.392 4.470 0.000 0.000 0.228 438 S C 1.889 176.558 174.600 0.114 0.000 1.027 438 S CA 0.934 59.174 58.200 0.067 0.000 0.991 438 S CB -0.371 62.858 63.200 0.048 0.000 0.823 438 S HN 0.380 nan 8.310 nan 0.000 0.469 439 F N 2.568 122.503 119.950 -0.025 0.000 2.216 439 F HA -0.132 4.395 4.527 0.000 0.000 0.300 439 F C 2.354 178.191 175.800 0.062 0.000 1.085 439 F CA 1.339 59.348 58.000 0.016 0.000 1.326 439 F CB -0.381 38.600 39.000 -0.032 0.000 1.027 439 F HN 0.191 nan 8.300 nan 0.000 0.497 440 Q N -0.264 119.543 119.800 0.011 0.000 2.226 440 Q HA -0.185 4.155 4.340 0.000 0.000 0.204 440 Q C 2.115 178.172 176.000 0.095 0.000 0.975 440 Q CA 1.328 57.076 55.803 -0.092 0.000 0.866 440 Q CB -0.265 28.300 28.738 -0.289 0.000 0.915 440 Q HN 0.414 nan 8.270 nan 0.000 0.440 441 L N -0.177 121.089 121.223 0.072 0.000 2.141 441 L HA -0.108 4.232 4.340 0.000 0.000 0.209 441 L C 2.017 178.948 176.870 0.101 0.000 1.094 441 L CA 1.793 56.703 54.840 0.115 0.000 0.763 441 L CB -0.044 42.098 42.059 0.138 0.000 0.908 441 L HN 0.294 nan 8.230 nan 0.000 0.437 442 T N -5.962 108.595 114.554 0.005 0.000 3.262 442 T HA 0.365 4.715 4.350 0.000 0.000 0.300 442 T C 1.530 176.120 174.700 -0.183 0.000 0.959 442 T CA 0.218 62.299 62.100 -0.031 0.000 0.936 442 T CB 0.108 68.978 68.868 0.003 0.000 1.169 442 T HN 0.059 nan 8.240 nan 0.000 0.532 443 A N 3.099 125.731 122.820 -0.315 0.000 1.940 443 A HA -0.277 4.043 4.320 0.000 0.000 0.221 443 A C 2.460 179.935 177.584 -0.181 0.000 1.190 443 A CA 2.191 53.890 52.037 -0.564 0.000 0.647 443 A CB -0.801 18.057 19.000 -0.237 0.000 0.821 443 A HN 0.730 nan 8.150 nan 0.000 0.457 444 Q N -0.697 119.059 119.800 -0.073 0.000 2.368 444 Q HA -0.215 4.125 4.340 0.000 0.000 0.210 444 Q C 1.209 176.958 176.000 -0.419 0.000 0.982 444 Q CA 1.868 57.549 55.803 -0.203 0.000 0.884 444 Q CB -0.429 28.260 28.738 -0.082 0.000 0.933 444 Q HN 0.650 nan 8.270 nan 0.000 0.460 445 E N 0.641 120.655 120.200 -0.309 0.000 2.482 445 E HA 0.015 4.365 4.350 0.000 0.000 0.196 445 E C 1.717 178.074 176.600 -0.405 0.000 1.047 445 E CA 0.176 56.356 56.400 -0.366 0.000 0.869 445 E CB 0.097 29.635 29.700 -0.270 0.000 0.836 445 E HN 0.214 nan 8.360 nan 0.000 0.520 446 V N 0.231 119.957 119.914 -0.313 0.000 2.626 446 V HA -0.230 3.890 4.120 0.000 0.000 0.252 446 V C 2.172 178.071 176.094 -0.325 0.000 1.067 446 V CA 1.552 63.758 62.300 -0.157 0.000 1.081 446 V CB -0.650 31.282 31.823 0.182 0.000 0.686 446 V HN 0.375 nan 8.190 nan 0.000 0.468 447 A N -0.666 121.693 122.820 -0.770 0.000 1.972 447 A HA -0.198 4.122 4.320 0.000 0.000 0.219 447 A C 2.198 179.574 177.584 -0.346 0.000 1.169 447 A CA 1.287 52.916 52.037 -0.680 0.000 0.635 447 A CB -0.305 18.122 19.000 -0.955 0.000 0.810 447 A HN 0.508 nan 8.150 nan 0.000 0.446 448 Q N -0.508 119.048 119.800 -0.408 0.000 2.123 448 Q HA -0.048 4.292 4.340 0.000 0.000 0.199 448 Q C 2.112 178.062 176.000 -0.083 0.000 0.966 448 Q CA 1.474 57.066 55.803 -0.352 0.000 0.845 448 Q CB -0.559 27.660 28.738 -0.865 0.000 0.907 448 Q HN 0.782 nan 8.270 nan 0.000 0.439 449 M N -0.202 119.329 119.600 -0.115 0.000 2.149 449 M HA -0.161 4.319 4.480 0.000 0.000 0.261 449 M C 2.207 178.595 176.300 0.147 0.000 1.064 449 M CA 1.137 56.546 55.300 0.182 0.000 1.102 449 M CB -0.348 32.338 32.600 0.143 0.000 1.369 449 M HN -0.024 nan 8.290 nan 0.000 0.408 450 V N 0.123 120.069 119.914 0.053 0.000 2.270 450 V HA -0.278 3.842 4.120 0.000 0.000 0.245 450 V C 2.398 178.508 176.094 0.027 0.000 1.043 450 V CA 2.115 64.451 62.300 0.060 0.000 1.014 450 V CB -0.836 31.020 31.823 0.054 0.000 0.645 450 V HN 0.478 nan 8.190 nan 0.000 0.447 451 R N -0.608 119.853 120.500 -0.066 0.000 2.113 451 R HA -0.227 4.113 4.340 0.000 0.000 0.244 451 R C 1.974 178.122 176.300 -0.252 0.000 1.142 451 R CA 2.297 58.267 56.100 -0.215 0.000 0.953 451 R CB -0.308 29.758 30.300 -0.391 0.000 0.860 451 R HN 0.565 nan 8.270 nan 0.000 0.438 452 Y N 0.820 121.192 120.300 0.121 0.000 2.468 452 Y HA 0.201 4.751 4.550 0.000 0.000 0.268 452 Y C -0.190 175.775 175.900 0.108 0.000 1.177 452 Y CA 0.089 58.266 58.100 0.129 0.000 1.265 452 Y CB 0.248 38.821 38.460 0.189 0.000 1.103 452 Y HN 0.179 nan 8.280 nan 0.000 0.522 453 E N 0.308 120.627 120.200 0.198 0.000 2.271 453 E HA -0.231 4.120 4.350 0.000 0.000 0.223 453 E C -0.951 175.737 176.600 0.146 0.000 1.223 453 E CA 0.163 56.657 56.400 0.157 0.000 0.704 453 E CB -1.848 27.929 29.700 0.129 0.000 1.194 453 E HN 0.427 nan 8.360 nan 0.000 0.375 454 L N 1.557 122.881 121.223 0.168 0.000 2.255 454 L HA 0.290 4.630 4.340 0.000 0.000 0.289 454 L C -1.566 175.371 176.870 0.111 0.000 1.046 454 L CA -1.980 52.938 54.840 0.130 0.000 0.816 454 L CB 0.574 42.721 42.059 0.147 0.000 1.197 454 L HN -0.102 nan 8.230 nan 0.000 0.427 455 P HA 0.063 nan 4.420 nan 0.000 0.226 455 P C -0.196 177.160 177.300 0.094 0.000 1.783 455 P CA -0.059 63.092 63.100 0.085 0.000 0.980 455 P CB 0.025 31.767 31.700 0.071 0.000 1.967 456 V N 2.923 122.896 119.914 0.099 0.000 2.530 456 V HA 0.140 4.260 4.120 0.000 0.000 0.282 456 V C 1.060 177.195 176.094 0.069 0.000 1.048 456 V CA -0.308 62.057 62.300 0.109 0.000 0.997 456 V CB 0.881 32.768 31.823 0.108 0.000 0.987 456 V HN 0.208 nan 8.190 nan 0.000 0.477 457 I N 6.123 126.727 120.570 0.057 0.000 2.304 457 I HA 0.376 4.546 4.170 0.000 0.000 0.291 457 I C -0.223 175.850 176.117 -0.074 0.000 1.018 457 I CA 0.050 61.319 61.300 -0.052 0.000 1.260 457 I CB 0.842 38.798 38.000 -0.072 0.000 1.390 457 I HN 0.435 nan 8.210 nan 0.000 0.475 458 I N 6.739 127.223 120.570 -0.143 0.000 2.330 458 I HA 0.252 4.422 4.170 0.000 0.000 0.289 458 I C -0.646 175.326 176.117 -0.241 0.000 1.001 458 I CA -0.360 60.893 61.300 -0.078 0.000 1.193 458 I CB 0.676 38.682 38.000 0.009 0.000 1.345 458 I HN 0.351 nan 8.210 nan 0.000 0.461 459 F N 6.911 126.859 119.950 -0.004 0.000 2.368 459 F HA 0.225 4.752 4.527 0.000 0.000 0.362 459 F C 0.187 175.937 175.800 -0.085 0.000 1.137 459 F CA -0.401 57.578 58.000 -0.035 0.000 1.161 459 F CB 0.633 39.627 39.000 -0.011 0.000 1.265 459 F HN 0.297 nan 8.300 nan 0.000 0.530 460 L N 6.262 127.456 121.223 -0.049 0.000 2.283 460 L HA 0.332 4.672 4.340 0.000 0.000 0.287 460 L C -0.465 176.310 176.870 -0.158 0.000 1.073 460 L CA -0.318 54.395 54.840 -0.211 0.000 0.822 460 L CB 0.317 42.098 42.059 -0.465 0.000 1.186 460 L HN 0.364 nan 8.230 nan 0.000 0.436 461 I N 5.227 125.723 120.570 -0.123 0.000 2.260 461 I HA 0.094 4.264 4.170 0.000 0.000 0.297 461 I C 0.519 176.547 176.117 -0.148 0.000 1.143 461 I CA -0.195 61.052 61.300 -0.088 0.000 1.271 461 I CB -0.397 37.580 38.000 -0.038 0.000 1.461 461 I HN 0.524 nan 8.210 nan 0.000 0.530 462 N N 5.921 124.527 118.700 -0.155 0.000 2.482 462 N HA 0.043 4.783 4.740 0.000 0.000 0.242 462 N C 0.532 176.012 175.510 -0.049 0.000 1.100 462 N CA -0.107 52.858 53.050 -0.141 0.000 0.946 462 N CB 0.184 38.616 38.487 -0.091 0.000 1.227 462 N HN 0.445 nan 8.380 nan 0.000 0.508 463 N N 2.248 120.920 118.700 -0.046 0.000 2.204 463 N HA 0.117 4.857 4.740 0.000 0.000 0.219 463 N C -0.510 174.997 175.510 -0.005 0.000 1.151 463 N CA -0.290 52.749 53.050 -0.018 0.000 0.867 463 N CB 0.279 38.753 38.487 -0.021 0.000 1.043 463 N HN 0.227 nan 8.380 nan 0.000 0.516 464 R N -0.508 119.991 120.500 -0.001 0.000 3.418 464 R HA -0.060 4.280 4.340 0.000 0.000 0.274 464 R C 0.281 176.564 176.300 -0.028 0.000 1.108 464 R CA 0.851 56.961 56.100 0.017 0.000 0.741 464 R CB -2.266 28.066 30.300 0.053 0.000 1.223 464 R HN 0.733 nan 8.270 nan 0.000 0.434 465 G N -1.197 107.546 108.800 -0.095 0.000 2.369 465 G HA2 0.101 4.061 3.960 0.000 0.000 0.293 465 G HA3 0.101 4.061 3.960 0.000 0.000 0.293 465 G C -1.363 173.470 174.900 -0.113 0.000 1.301 465 G CA -0.877 44.082 45.100 -0.235 0.000 0.913 465 G HN 0.014 nan 8.290 nan 0.000 0.540 466 Y N 1.420 121.613 120.300 -0.178 0.000 2.532 466 Y HA 0.329 4.879 4.550 0.000 0.000 0.337 466 Y C 2.039 177.855 175.900 -0.141 0.000 1.274 466 Y CA -0.629 57.389 58.100 -0.137 0.000 1.817 466 Y CB -0.252 38.146 38.460 -0.104 0.000 1.769 466 Y HN 0.304 nan 8.280 nan 0.000 0.447 467 V N 2.093 122.020 119.914 0.022 0.000 2.343 467 V HA -0.320 3.800 4.120 0.000 0.000 0.247 467 V C 2.332 178.423 176.094 -0.005 0.000 1.051 467 V CA 1.785 64.074 62.300 -0.019 0.000 1.036 467 V CB -0.483 31.326 31.823 -0.024 0.000 0.654 467 V HN 0.740 nan 8.190 nan 0.000 0.451 468 I N -0.263 120.309 120.570 0.003 0.000 2.502 468 I HA -0.286 3.884 4.170 0.000 0.000 0.258 468 I C 2.280 178.422 176.117 0.041 0.000 1.172 468 I CA 1.742 63.050 61.300 0.014 0.000 1.430 468 I CB 0.168 38.169 38.000 0.002 0.000 1.086 468 I HN 0.331 nan 8.210 nan 0.000 0.440 469 E N 0.399 120.629 120.200 0.051 0.000 2.201 469 E HA 0.064 4.414 4.350 0.000 0.000 0.193 469 E C 1.950 178.599 176.600 0.081 0.000 0.957 469 E CA 0.563 57.017 56.400 0.090 0.000 0.858 469 E CB -0.060 29.721 29.700 0.135 0.000 0.816 469 E HN 0.478 nan 8.360 nan 0.000 0.475 470 I N 0.625 121.204 120.570 0.015 0.000 2.264 470 I HA -0.282 3.888 4.170 0.000 0.000 0.248 470 I C 2.166 178.283 176.117 0.001 0.000 1.111 470 I CA 1.274 62.557 61.300 -0.029 0.000 1.382 470 I CB -0.243 37.697 38.000 -0.100 0.000 1.060 470 I HN 0.110 nan 8.210 nan 0.000 0.418 471 A N 0.050 122.869 122.820 -0.001 0.000 2.067 471 A HA -0.089 4.231 4.320 0.000 0.000 0.219 471 A C 2.052 179.636 177.584 -0.001 0.000 1.158 471 A CA 1.468 53.498 52.037 -0.011 0.000 0.661 471 A CB -0.292 18.689 19.000 -0.032 0.000 0.801 471 A HN 0.322 nan 8.150 nan 0.000 0.452 472 I N -2.684 117.903 120.570 0.029 0.000 2.947 472 I HA 0.169 4.339 4.170 0.000 0.000 0.263 472 I C 0.572 176.756 176.117 0.112 0.000 1.130 472 I CA 0.691 62.019 61.300 0.046 0.000 1.448 472 I CB -0.072 37.953 38.000 0.042 0.000 1.222 472 I HN 0.452 nan 8.210 nan 0.000 0.453 473 H N -0.026 119.066 119.070 0.037 0.000 3.059 473 H HA 0.311 4.867 4.556 0.000 0.000 0.302 473 H C -1.290 174.113 175.328 0.124 0.000 1.264 473 H CA -0.616 55.476 56.048 0.074 0.000 1.615 473 H CB 0.313 30.123 29.762 0.081 0.000 1.795 473 H HN -0.073 nan 8.280 nan 0.000 0.556 474 D N 2.386 122.738 120.400 -0.080 0.000 2.264 474 D HA 0.604 5.244 4.640 0.000 0.000 0.249 474 D C 0.238 176.450 176.300 -0.147 0.000 1.070 474 D CA 0.644 54.618 54.000 -0.042 0.000 0.912 474 D CB 1.336 42.123 40.800 -0.022 0.000 1.193 474 D HN 0.757 nan 8.370 nan 0.000 0.427 475 G N 1.727 110.325 108.800 -0.336 0.000 2.576 475 G HA2 0.285 4.245 3.960 0.000 0.000 0.290 475 G HA3 0.285 4.245 3.960 0.000 0.000 0.290 475 G C -2.331 172.145 174.900 -0.706 0.000 1.442 475 G CA -0.910 43.749 45.100 -0.735 0.000 0.792 475 G HN 0.263 nan 8.290 nan 0.000 0.491 476 P HA -0.125 nan 4.420 nan 0.000 0.223 476 P C 1.119 178.402 177.300 -0.029 0.000 1.144 476 P CA 1.205 64.238 63.100 -0.112 0.000 0.783 476 P CB -0.174 31.481 31.700 -0.074 0.000 0.771 477 Y N -1.426 118.961 120.300 0.146 0.000 2.616 477 Y HA 0.125 4.675 4.550 0.000 0.000 0.296 477 Y C 1.578 177.511 175.900 0.055 0.000 1.154 477 Y CA -0.039 58.127 58.100 0.110 0.000 1.325 477 Y CB -1.988 36.545 38.460 0.122 0.000 1.007 477 Y HN -0.103 nan 8.280 nan 0.000 0.542 478 N N -0.517 118.174 118.700 -0.014 0.000 2.336 478 N HA 0.007 4.748 4.740 0.000 0.000 0.189 478 N C -1.119 173.944 175.510 -0.745 0.000 1.113 478 N CA 0.217 53.097 53.050 -0.283 0.000 0.858 478 N CB -0.068 38.182 38.487 -0.395 0.000 0.970 478 N HN 0.388 nan 8.380 nan 0.000 0.471 479 Y N 0.909 121.074 120.300 -0.226 0.000 2.328 479 Y HA 0.455 5.005 4.550 0.000 0.000 0.337 479 Y C 0.595 176.364 175.900 -0.218 0.000 0.966 479 Y CA -1.152 56.819 58.100 -0.214 0.000 1.136 479 Y CB 0.945 39.325 38.460 -0.132 0.000 1.170 479 Y HN -0.131 nan 8.280 nan 0.000 0.470 480 I N -0.485 120.004 120.570 -0.134 0.000 2.910 480 I HA 0.676 4.846 4.170 0.000 0.000 0.310 480 I C -0.515 175.590 176.117 -0.020 0.000 1.043 480 I CA -1.690 59.536 61.300 -0.124 0.000 1.053 480 I CB 1.624 39.475 38.000 -0.248 0.000 1.242 480 I HN 0.247 nan 8.210 nan 0.000 0.452 481 K N 3.172 123.589 120.400 0.028 0.000 2.412 481 K HA 0.084 4.404 4.320 0.000 0.000 0.284 481 K C -0.269 176.377 176.600 0.078 0.000 1.046 481 K CA 0.319 56.663 56.287 0.095 0.000 0.999 481 K CB 0.049 32.662 32.500 0.189 0.000 0.941 481 K HN 0.689 nan 8.250 nan 0.000 0.474 482 N N 3.518 122.273 118.700 0.092 0.000 2.479 482 N HA 0.135 4.875 4.740 0.000 0.000 0.257 482 N C -1.147 174.466 175.510 0.173 0.000 1.232 482 N CA 0.009 53.113 53.050 0.090 0.000 0.920 482 N CB 0.337 38.882 38.487 0.097 0.000 1.105 482 N HN 0.344 nan 8.380 nan 0.000 0.444 483 W N 0.349 121.405 121.300 -0.406 0.000 2.736 483 W HA 0.259 4.919 4.660 0.000 0.000 0.355 483 W C -0.154 176.013 176.519 -0.588 0.000 1.102 483 W CA -0.831 56.145 57.345 -0.614 0.000 1.164 483 W CB 0.172 29.074 29.460 -0.930 0.000 1.422 483 W HN 0.424 nan 8.180 nan 0.000 0.572 484 D N 0.791 121.109 120.400 -0.136 0.000 2.517 484 D HA 0.069 4.709 4.640 0.000 0.000 0.220 484 D C 0.669 176.931 176.300 -0.064 0.000 1.158 484 D CA -0.054 53.898 54.000 -0.080 0.000 0.992 484 D CB -0.195 40.570 40.800 -0.058 0.000 1.058 484 D HN 0.175 nan 8.370 nan 0.000 0.516 485 Y N 2.026 122.403 120.300 0.128 0.000 2.181 485 Y HA -0.154 4.396 4.550 0.000 0.000 0.288 485 Y C 2.500 178.405 175.900 0.009 0.000 1.146 485 Y CA 1.229 59.382 58.100 0.088 0.000 1.164 485 Y CB -0.512 37.911 38.460 -0.062 0.000 0.982 485 Y HN 0.473 nan 8.280 nan 0.000 0.515 486 A N 0.366 123.265 122.820 0.132 0.000 1.908 486 A HA -0.143 4.177 4.320 0.000 0.000 0.218 486 A C 2.558 180.153 177.584 0.020 0.000 1.181 486 A CA 1.819 53.889 52.037 0.055 0.000 0.627 486 A CB -1.527 17.496 19.000 0.037 0.000 0.818 486 A HN 0.477 nan 8.150 nan 0.000 0.445 487 G N -0.776 108.022 108.800 -0.004 0.000 2.509 487 G HA2 -0.041 3.919 3.960 0.000 0.000 0.218 487 G HA3 -0.041 3.919 3.960 0.000 0.000 0.218 487 G C 1.324 176.164 174.900 -0.101 0.000 1.124 487 G CA 0.964 46.034 45.100 -0.050 0.000 0.776 487 G HN 0.458 nan 8.290 nan 0.000 0.547 488 L N 0.101 121.265 121.223 -0.098 0.000 2.275 488 L HA 0.139 4.479 4.340 0.000 0.000 0.215 488 L C 2.541 179.218 176.870 -0.321 0.000 1.119 488 L CA 1.083 55.775 54.840 -0.247 0.000 0.790 488 L CB -0.216 41.783 42.059 -0.101 0.000 0.919 488 L HN 0.077 nan 8.230 nan 0.000 0.443 489 M N -1.008 118.542 119.600 -0.083 0.000 2.099 489 M HA -0.139 4.341 4.480 0.000 0.000 0.262 489 M C 2.103 178.393 176.300 -0.017 0.000 1.067 489 M CA 1.350 56.661 55.300 0.018 0.000 1.124 489 M CB -1.010 31.632 32.600 0.069 0.000 1.353 489 M HN 0.216 nan 8.290 nan 0.000 0.410 490 E N 0.073 120.241 120.200 -0.054 0.000 2.160 490 E HA -0.121 4.229 4.350 0.000 0.000 0.195 490 E C 2.249 178.800 176.600 -0.081 0.000 0.991 490 E CA 0.936 57.305 56.400 -0.052 0.000 0.810 490 E CB -0.464 29.204 29.700 -0.053 0.000 0.742 490 E HN 0.298 nan 8.360 nan 0.000 0.466 491 V N 0.761 120.566 119.914 -0.181 0.000 2.295 491 V HA -0.243 3.877 4.120 0.000 0.000 0.246 491 V C 2.067 178.106 176.094 -0.093 0.000 1.049 491 V CA 1.655 63.822 62.300 -0.220 0.000 1.024 491 V CB -0.573 31.012 31.823 -0.396 0.000 0.648 491 V HN 0.134 nan 8.190 nan 0.000 0.447 492 F N 0.545 120.489 119.950 -0.009 0.000 2.325 492 F HA -0.028 4.499 4.527 0.000 0.000 0.299 492 F C 2.262 178.047 175.800 -0.025 0.000 1.090 492 F CA 0.548 58.541 58.000 -0.012 0.000 1.392 492 F CB -1.142 37.864 39.000 0.009 0.000 1.053 492 F HN 0.208 nan 8.300 nan 0.000 0.521 493 N N 0.698 119.476 118.700 0.130 0.000 2.106 493 N HA -0.076 4.664 4.740 0.000 0.000 0.188 493 N C 1.441 176.955 175.510 0.008 0.000 1.029 493 N CA 1.386 54.460 53.050 0.041 0.000 0.848 493 N CB -0.655 37.831 38.487 -0.001 0.000 1.007 493 N HN 0.099 nan 8.380 nan 0.000 0.423 494 A N -0.440 122.382 122.820 0.003 0.000 2.704 494 A HA -0.100 4.220 4.320 0.000 0.000 0.299 494 A C 1.363 178.931 177.584 -0.027 0.000 1.507 494 A CA 1.808 53.838 52.037 -0.011 0.000 0.776 494 A CB -1.952 17.051 19.000 0.004 0.000 1.027 494 A HN 0.882 nan 8.150 nan 0.000 0.475 495 G N -2.239 106.537 108.800 -0.040 0.000 2.184 495 G HA2 -0.357 3.603 3.960 0.000 0.000 0.264 495 G HA3 -0.357 3.603 3.960 0.000 0.000 0.264 495 G C 0.602 175.456 174.900 -0.076 0.000 0.975 495 G CA 1.456 46.525 45.100 -0.052 0.000 0.642 495 G HN 0.879 nan 8.290 nan 0.000 0.536 496 E N -0.009 120.141 120.200 -0.083 0.000 2.121 496 E HA 0.301 4.651 4.350 0.000 0.000 0.194 496 E C 2.018 178.495 176.600 -0.204 0.000 0.940 496 E CA 0.177 56.515 56.400 -0.104 0.000 0.884 496 E CB -0.044 29.621 29.700 -0.059 0.000 0.874 496 E HN 0.442 nan 8.360 nan 0.000 0.471 497 G N -0.259 108.449 108.800 -0.153 0.000 2.653 497 G HA2 -0.004 3.956 3.960 0.000 0.000 0.265 497 G HA3 -0.004 3.956 3.960 0.000 0.000 0.265 497 G C -0.482 174.225 174.900 -0.323 0.000 1.237 497 G CA -0.147 44.860 45.100 -0.156 0.000 0.946 497 G HN 0.308 nan 8.290 nan 0.000 0.522 498 H N -1.209 117.885 119.070 0.041 0.000 2.475 498 H HA 0.356 4.912 4.556 0.000 0.000 0.276 498 H C 1.287 176.644 175.328 0.048 0.000 1.126 498 H CA 0.066 56.138 56.048 0.040 0.000 1.023 498 H CB 0.482 30.265 29.762 0.036 0.000 1.669 498 H HN 0.604 nan 8.280 nan 0.000 0.573 499 G N 0.637 109.508 108.800 0.117 0.000 2.483 499 G HA2 0.368 4.328 3.960 0.000 0.000 0.248 499 G HA3 0.368 4.328 3.960 0.000 0.000 0.248 499 G C -0.554 174.396 174.900 0.084 0.000 1.248 499 G CA -0.408 44.759 45.100 0.111 0.000 0.838 499 G HN 0.259 nan 8.290 nan 0.000 0.566 500 L N 1.128 122.393 121.223 0.071 0.000 2.365 500 L HA 0.667 5.007 4.340 0.000 0.000 0.273 500 L C 0.424 177.314 176.870 0.032 0.000 1.000 500 L CA -0.881 53.986 54.840 0.045 0.000 0.819 500 L CB 2.276 44.355 42.059 0.034 0.000 1.284 500 L HN 0.661 nan 8.230 nan 0.000 0.418 501 G N 4.816 113.629 108.800 0.022 0.000 2.574 501 G HA2 0.678 4.638 3.960 0.000 0.000 0.306 501 G HA3 0.678 4.638 3.960 0.000 0.000 0.306 501 G C -1.274 173.629 174.900 0.004 0.000 1.334 501 G CA -0.297 44.812 45.100 0.014 0.000 0.954 501 G HN 0.383 nan 8.290 nan 0.000 0.500 502 L N 1.395 122.613 121.223 -0.008 0.000 2.388 502 L HA 0.564 4.905 4.340 0.000 0.000 0.264 502 L C -0.075 176.792 176.870 -0.004 0.000 0.998 502 L CA -1.006 53.830 54.840 -0.007 0.000 0.817 502 L CB 2.903 44.953 42.059 -0.015 0.000 1.338 502 L HN 0.292 nan 8.230 nan 0.000 0.414 503 K N 1.585 121.989 120.400 0.006 0.000 2.185 503 K HA 0.749 5.069 4.320 0.000 0.000 0.269 503 K C -0.777 175.828 176.600 0.008 0.000 0.987 503 K CA -0.514 55.780 56.287 0.012 0.000 0.865 503 K CB 2.038 34.549 32.500 0.019 0.000 1.090 503 K HN 0.662 nan 8.250 nan 0.000 0.450 504 A N 2.090 124.915 122.820 0.008 0.000 2.304 504 A HA 0.367 4.687 4.320 0.000 0.000 0.314 504 A C 0.299 177.883 177.584 -0.001 0.000 1.187 504 A CA -0.392 51.647 52.037 0.003 0.000 0.810 504 A CB 1.351 20.357 19.000 0.009 0.000 1.183 504 A HN 0.712 nan 8.150 nan 0.000 0.487 505 T N 0.700 115.251 114.554 -0.004 0.000 2.958 505 T HA 0.244 4.594 4.350 0.000 0.000 0.256 505 T C 0.584 175.279 174.700 -0.009 0.000 0.983 505 T CA 1.264 63.363 62.100 -0.002 0.000 0.924 505 T CB 0.036 68.907 68.868 0.005 0.000 1.136 505 T HN 1.035 nan 8.240 nan 0.000 0.506 506 T N -1.335 113.209 114.554 -0.016 0.000 2.883 506 T HA 0.516 4.866 4.350 0.000 0.000 0.296 506 T C -2.559 172.114 174.700 -0.045 0.000 1.117 506 T CA -1.588 60.501 62.100 -0.018 0.000 1.006 506 T CB 1.726 70.593 68.868 -0.002 0.000 1.191 506 T HN -0.361 nan 8.240 nan 0.000 0.508 507 P HA -0.049 nan 4.420 nan 0.000 0.218 507 P C 1.472 178.772 177.300 0.002 0.000 1.148 507 P CA 0.903 63.953 63.100 -0.082 0.000 0.822 507 P CB 0.152 31.872 31.700 0.032 0.000 0.784 508 K N 0.364 120.786 120.400 0.037 0.000 2.057 508 K HA -0.198 4.122 4.320 0.000 0.000 0.207 508 K C 2.068 178.693 176.600 0.041 0.000 1.049 508 K CA 1.482 57.803 56.287 0.057 0.000 0.931 508 K CB -0.261 32.264 32.500 0.042 0.000 0.714 508 K HN 0.068 nan 8.250 nan 0.000 0.440 509 E N 0.298 120.506 120.200 0.015 0.000 2.204 509 E HA -0.166 4.184 4.350 0.000 0.000 0.194 509 E C 1.935 178.541 176.600 0.010 0.000 0.989 509 E CA 0.498 56.906 56.400 0.012 0.000 0.824 509 E CB 0.086 29.788 29.700 0.004 0.000 0.756 509 E HN 0.168 nan 8.360 nan 0.000 0.477 510 L N 0.086 121.295 121.223 -0.024 0.000 2.131 510 L HA -0.067 4.273 4.340 0.000 0.000 0.206 510 L C 2.323 179.234 176.870 0.068 0.000 1.087 510 L CA 1.709 56.530 54.840 -0.031 0.000 0.767 510 L CB -0.639 41.292 42.059 -0.213 0.000 0.917 510 L HN 0.003 nan 8.230 nan 0.000 0.441 511 T N -0.932 113.694 114.554 0.120 0.000 2.746 511 T HA -0.179 4.171 4.350 0.000 0.000 0.267 511 T C 1.730 176.510 174.700 0.134 0.000 1.039 511 T CA 1.779 64.018 62.100 0.231 0.000 1.142 511 T CB -0.046 68.976 68.868 0.257 0.000 0.866 511 T HN 0.465 nan 8.240 nan 0.000 0.444 512 E N 0.364 120.616 120.200 0.088 0.000 2.072 512 E HA 0.014 4.364 4.350 0.000 0.000 0.191 512 E C 2.429 179.061 176.600 0.054 0.000 0.985 512 E CA 0.956 57.393 56.400 0.061 0.000 0.801 512 E CB -0.195 29.531 29.700 0.043 0.000 0.750 512 E HN 0.505 nan 8.360 nan 0.000 0.452 513 A N 0.797 123.648 122.820 0.052 0.000 1.933 513 A HA -0.162 4.158 4.320 0.000 0.000 0.218 513 A C 2.123 179.729 177.584 0.035 0.000 1.175 513 A CA 1.046 53.102 52.037 0.031 0.000 0.628 513 A CB -0.493 18.517 19.000 0.018 0.000 0.814 513 A HN 0.162 nan 8.150 nan 0.000 0.444 514 I N -0.441 120.183 120.570 0.090 0.000 2.353 514 I HA -0.207 3.963 4.170 0.000 0.000 0.248 514 I C 2.911 179.077 176.117 0.080 0.000 1.119 514 I CA 0.811 62.179 61.300 0.115 0.000 1.417 514 I CB -0.267 37.869 38.000 0.227 0.000 1.078 514 I HN 0.345 nan 8.210 nan 0.000 0.421 515 A N 0.980 123.844 122.820 0.073 0.000 1.902 515 A HA -0.186 4.134 4.320 0.000 0.000 0.217 515 A C 2.406 180.013 177.584 0.039 0.000 1.181 515 A CA 1.351 53.420 52.037 0.054 0.000 0.623 515 A CB -0.443 18.587 19.000 0.050 0.000 0.818 515 A HN 0.253 nan 8.150 nan 0.000 0.443 516 R N -0.512 120.007 120.500 0.033 0.000 2.081 516 R HA -0.074 4.266 4.340 0.000 0.000 0.235 516 R C 2.464 178.776 176.300 0.019 0.000 1.131 516 R CA 1.319 57.433 56.100 0.024 0.000 0.960 516 R CB -0.855 29.456 30.300 0.019 0.000 0.856 516 R HN 0.533 nan 8.270 nan 0.000 0.436 517 A N 1.729 124.555 122.820 0.010 0.000 1.902 517 A HA -0.179 4.141 4.320 0.000 0.000 0.217 517 A C 2.064 179.659 177.584 0.018 0.000 1.181 517 A CA 1.459 53.494 52.037 -0.003 0.000 0.623 517 A CB -0.294 18.680 19.000 -0.044 0.000 0.818 517 A HN 0.234 nan 8.150 nan 0.000 0.443 518 K N -0.350 120.069 120.400 0.031 0.000 2.147 518 K HA -0.019 4.301 4.320 0.000 0.000 0.205 518 K C 2.019 178.637 176.600 0.029 0.000 1.049 518 K CA 1.050 57.359 56.287 0.036 0.000 0.936 518 K CB -0.246 32.279 32.500 0.042 0.000 0.722 518 K HN 0.446 nan 8.250 nan 0.000 0.446 519 A N 1.229 124.064 122.820 0.026 0.000 2.119 519 A HA -0.049 4.271 4.320 0.000 0.000 0.216 519 A C 0.798 178.393 177.584 0.019 0.000 1.152 519 A CA 0.354 52.404 52.037 0.021 0.000 0.708 519 A CB -0.211 18.801 19.000 0.021 0.000 0.805 519 A HN 0.166 nan 8.150 nan 0.000 0.460 520 N N 0.922 119.637 118.700 0.024 0.000 2.555 520 N HA 0.132 4.872 4.740 0.000 0.000 0.244 520 N C 0.992 176.518 175.510 0.027 0.000 1.114 520 N CA 0.742 53.809 53.050 0.029 0.000 0.963 520 N CB 0.501 39.011 38.487 0.039 0.000 1.276 520 N HN 0.273 nan 8.380 nan 0.000 0.510 521 T N -0.206 114.353 114.554 0.008 0.000 3.065 521 T HA 0.158 4.508 4.350 0.000 0.000 0.252 521 T C 1.142 175.845 174.700 0.005 0.000 1.099 521 T CA 0.423 62.527 62.100 0.008 0.000 1.063 521 T CB 0.109 68.974 68.868 -0.005 0.000 0.948 521 T HN 0.343 nan 8.240 nan 0.000 0.506 522 R N 0.468 120.962 120.500 -0.010 0.000 2.577 522 R HA 0.521 4.861 4.340 0.000 0.000 0.344 522 R C 0.492 176.849 176.300 0.096 0.000 1.037 522 R CA -0.203 55.891 56.100 -0.010 0.000 1.102 522 R CB 1.255 31.436 30.300 -0.199 0.000 1.313 522 R HN 0.474 nan 8.270 nan 0.000 0.561 523 G N 1.092 109.956 108.800 0.108 0.000 2.523 523 G HA2 0.263 4.223 3.960 0.000 0.000 0.291 523 G HA3 0.263 4.223 3.960 0.000 0.000 0.291 523 G C -3.187 171.777 174.900 0.107 0.000 1.450 523 G CA -0.959 44.221 45.100 0.133 0.000 0.790 523 G HN -0.273 nan 8.290 nan 0.000 0.496 524 P HA 0.356 nan 4.420 nan 0.000 0.274 524 P C -0.513 176.829 177.300 0.069 0.000 1.231 524 P CA 0.097 63.253 63.100 0.093 0.000 0.790 524 P CB 1.189 32.958 31.700 0.115 0.000 0.951 525 T N 2.511 117.081 114.554 0.027 0.000 2.815 525 T HA 0.405 4.755 4.350 0.000 0.000 0.289 525 T C -0.161 174.498 174.700 -0.068 0.000 1.000 525 T CA -0.433 61.658 62.100 -0.014 0.000 0.958 525 T CB 0.544 69.386 68.868 -0.043 0.000 0.944 525 T HN 0.284 nan 8.240 nan 0.000 0.442 526 L N 4.912 126.110 121.223 -0.041 0.000 2.264 526 L HA 0.609 4.950 4.340 0.000 0.000 0.289 526 L C -0.947 175.847 176.870 -0.125 0.000 1.044 526 L CA -0.728 54.061 54.840 -0.086 0.000 0.807 526 L CB 0.342 42.388 42.059 -0.021 0.000 1.192 526 L HN 0.640 nan 8.230 nan 0.000 0.425 527 I N 5.132 125.572 120.570 -0.215 0.000 2.330 527 I HA 0.218 4.388 4.170 0.000 0.000 0.286 527 I C 0.102 176.158 176.117 -0.101 0.000 1.025 527 I CA -0.299 60.903 61.300 -0.164 0.000 1.197 527 I CB 1.371 39.224 38.000 -0.245 0.000 1.358 527 I HN 0.603 nan 8.210 nan 0.000 0.467 528 E N 6.379 126.544 120.200 -0.058 0.000 2.029 528 E HA 0.156 4.506 4.350 0.000 0.000 0.276 528 E C -1.042 175.550 176.600 -0.012 0.000 1.163 528 E CA -0.502 55.871 56.400 -0.045 0.000 0.909 528 E CB 0.487 30.207 29.700 0.033 0.000 1.046 528 E HN 0.621 nan 8.360 nan 0.000 0.406 529 C N 5.145 124.438 119.300 -0.010 0.000 2.303 529 C HA 0.227 4.687 4.460 0.000 0.000 0.341 529 C C 0.238 175.222 174.990 -0.009 0.000 1.244 529 C CA -0.664 58.360 59.018 0.011 0.000 1.765 529 C CB -0.056 27.712 27.740 0.047 0.000 2.379 529 C HN 0.693 nan 8.230 nan 0.000 0.530 530 Q N 3.207 123.007 119.800 -0.000 0.000 2.360 530 Q HA 0.655 4.996 4.340 0.000 0.000 0.254 530 Q C -0.169 175.830 176.000 -0.002 0.000 0.975 530 Q CA 0.131 55.937 55.803 0.003 0.000 0.912 530 Q CB 0.914 29.663 28.738 0.018 0.000 1.212 530 Q HN 0.836 nan 8.270 nan 0.000 0.452 531 I N -2.028 118.538 120.570 -0.006 0.000 3.002 531 I HA 0.591 4.761 4.170 0.000 0.000 0.310 531 I C -0.538 175.578 176.117 -0.001 0.000 1.087 531 I CA -1.352 59.944 61.300 -0.006 0.000 1.017 531 I CB 1.946 39.939 38.000 -0.011 0.000 1.226 531 I HN 0.262 nan 8.210 nan 0.000 0.443 532 D N 1.502 121.902 120.400 -0.000 0.000 2.372 532 D HA 0.124 4.764 4.640 0.000 0.000 0.243 532 D C 1.224 177.526 176.300 0.003 0.000 1.121 532 D CA -0.101 53.901 54.000 0.004 0.000 0.898 532 D CB 1.291 42.093 40.800 0.003 0.000 1.202 532 D HN 0.662 nan 8.370 nan 0.000 0.428 533 R N 1.676 122.183 120.500 0.011 0.000 2.200 533 R HA -0.130 4.210 4.340 0.000 0.000 0.234 533 R C 1.324 177.626 176.300 0.004 0.000 1.127 533 R CA 1.470 57.577 56.100 0.012 0.000 0.989 533 R CB -0.149 30.174 30.300 0.038 0.000 0.869 533 R HN 0.427 nan 8.270 nan 0.000 0.459 534 T N -0.273 114.282 114.554 0.003 0.000 3.088 534 T HA -0.057 4.293 4.350 0.000 0.000 0.259 534 T C -0.147 174.545 174.700 -0.012 0.000 1.122 534 T CA 0.659 62.757 62.100 -0.003 0.000 1.095 534 T CB -0.052 68.815 68.868 -0.001 0.000 0.930 534 T HN 0.214 nan 8.240 nan 0.000 0.508 535 D N 1.889 122.282 120.400 -0.012 0.000 2.767 535 D HA 0.194 4.834 4.640 0.000 0.000 0.241 535 D C 0.156 176.445 176.300 -0.019 0.000 1.187 535 D CA -0.559 53.433 54.000 -0.014 0.000 0.999 535 D CB -0.798 39.997 40.800 -0.009 0.000 1.042 535 D HN 0.416 nan 8.370 nan 0.000 0.510 536 C N -0.074 119.208 119.300 -0.030 0.000 2.531 536 C HA 0.875 5.335 4.460 0.000 0.000 0.369 536 C C 0.886 175.842 174.990 -0.057 0.000 1.258 536 C CA -0.774 58.219 59.018 -0.042 0.000 1.876 536 C CB 0.522 28.227 27.740 -0.059 0.000 2.256 536 C HN 0.472 nan 8.230 nan 0.000 0.510 537 T N -0.638 113.872 114.554 -0.074 0.000 2.930 537 T HA 0.145 4.495 4.350 0.000 0.000 0.306 537 T C 0.564 175.184 174.700 -0.135 0.000 1.045 537 T CA 0.221 62.273 62.100 -0.082 0.000 1.134 537 T CB 0.398 69.234 68.868 -0.054 0.000 0.961 537 T HN 0.706 nan 8.240 nan 0.000 0.545 538 D N 1.421 121.765 120.400 -0.093 0.000 2.149 538 D HA -0.132 4.508 4.640 0.000 0.000 0.198 538 D C 1.878 178.089 176.300 -0.150 0.000 0.990 538 D CA 1.138 55.079 54.000 -0.099 0.000 0.839 538 D CB -0.265 40.501 40.800 -0.057 0.000 0.948 538 D HN 0.682 nan 8.370 nan 0.000 0.460 539 M N 0.174 119.679 119.600 -0.157 0.000 2.082 539 M HA -0.204 4.276 4.480 0.000 0.000 0.258 539 M C 2.199 178.190 176.300 -0.514 0.000 1.069 539 M CA 1.282 56.460 55.300 -0.202 0.000 1.102 539 M CB -0.084 32.498 32.600 -0.030 0.000 1.336 539 M HN 0.077 nan 8.290 nan 0.000 0.404 540 L N -0.249 120.446 121.223 -0.879 0.000 2.012 540 L HA -0.202 4.138 4.340 0.000 0.000 0.210 540 L C 2.074 178.703 176.870 -0.402 0.000 1.073 540 L CA 1.308 55.454 54.840 -1.156 0.000 0.748 540 L CB -0.302 41.216 42.059 -0.902 0.000 0.891 540 L HN 0.150 nan 8.230 nan 0.000 0.431 541 V N -0.148 119.608 119.914 -0.263 0.000 2.255 541 V HA -0.338 3.782 4.120 0.000 0.000 0.247 541 V C 2.529 178.553 176.094 -0.117 0.000 1.051 541 V CA 2.193 64.408 62.300 -0.142 0.000 1.018 541 V CB -0.748 31.010 31.823 -0.108 0.000 0.641 541 V HN 0.547 nan 8.190 nan 0.000 0.445 542 Q N -1.509 118.218 119.800 -0.122 0.000 2.002 542 Q HA -0.297 4.043 4.340 0.000 0.000 0.204 542 Q C 2.098 178.039 176.000 -0.099 0.000 0.988 542 Q CA 2.567 58.310 55.803 -0.099 0.000 0.843 542 Q CB -0.309 28.375 28.738 -0.090 0.000 0.908 542 Q HN 0.808 nan 8.270 nan 0.000 0.420 543 W N 0.593 121.701 121.300 -0.319 0.000 2.335 543 W HA -0.165 4.495 4.660 0.000 0.000 0.311 543 W C 2.037 178.412 176.519 -0.240 0.000 1.213 543 W CA 2.022 59.163 57.345 -0.339 0.000 1.274 543 W CB -0.768 28.438 29.460 -0.423 0.000 1.148 543 W HN 0.145 nan 8.180 nan 0.000 0.498 544 G N 0.381 109.127 108.800 -0.090 0.000 2.446 544 G HA2 -0.290 3.670 3.960 0.000 0.000 0.217 544 G HA3 -0.290 3.670 3.960 0.000 0.000 0.217 544 G C 1.584 176.302 174.900 -0.303 0.000 1.168 544 G CA 1.130 46.066 45.100 -0.274 0.000 0.771 544 G HN 0.293 nan 8.290 nan 0.000 0.551 545 R N -0.178 120.206 120.500 -0.193 0.000 2.091 545 R HA -0.035 4.305 4.340 0.000 0.000 0.238 545 R C 2.567 178.758 176.300 -0.182 0.000 1.136 545 R CA 1.226 57.237 56.100 -0.147 0.000 0.959 545 R CB -0.154 30.085 30.300 -0.101 0.000 0.856 545 R HN 0.123 nan 8.270 nan 0.000 0.437 546 K N 0.577 120.830 120.400 -0.245 0.000 2.062 546 K HA -0.043 4.277 4.320 0.000 0.000 0.205 546 K C 2.025 178.450 176.600 -0.292 0.000 1.051 546 K CA 0.958 57.105 56.287 -0.232 0.000 0.941 546 K CB -0.192 32.169 32.500 -0.232 0.000 0.719 546 K HN 0.019 nan 8.250 nan 0.000 0.440 547 V N 1.450 121.066 119.914 -0.498 0.000 2.295 547 V HA -0.239 3.881 4.120 0.000 0.000 0.246 547 V C 2.503 178.422 176.094 -0.291 0.000 1.049 547 V CA 2.000 63.993 62.300 -0.512 0.000 1.024 547 V CB -0.759 30.471 31.823 -0.989 0.000 0.648 547 V HN 0.333 nan 8.190 nan 0.000 0.447 548 A N 0.653 123.313 122.820 -0.267 0.000 1.902 548 A HA -0.215 4.105 4.320 0.000 0.000 0.217 548 A C 2.537 180.067 177.584 -0.090 0.000 1.181 548 A CA 2.339 54.291 52.037 -0.143 0.000 0.623 548 A CB -0.763 18.176 19.000 -0.101 0.000 0.818 548 A HN 0.693 nan 8.150 nan 0.000 0.443 549 S N -1.327 114.321 115.700 -0.088 0.000 2.428 549 S HA -0.099 4.371 4.470 0.000 0.000 0.230 549 S C 1.746 176.329 174.600 -0.029 0.000 1.014 549 S CA 1.740 59.912 58.200 -0.046 0.000 0.957 549 S CB -0.853 62.322 63.200 -0.040 0.000 0.784 549 S HN 0.462 nan 8.310 nan 0.000 0.499 550 T N 2.760 117.288 114.554 -0.044 0.000 2.851 550 T HA 0.069 4.419 4.350 0.000 0.000 0.262 550 T C 1.603 176.323 174.700 0.034 0.000 1.043 550 T CA 1.190 63.296 62.100 0.011 0.000 1.140 550 T CB -0.454 68.414 68.868 -0.000 0.000 0.872 550 T HN 0.415 nan 8.240 nan 0.000 0.446 551 N N 1.544 120.240 118.700 -0.007 0.000 2.453 551 N HA 0.074 4.814 4.740 0.000 0.000 0.183 551 N C 1.469 176.975 175.510 -0.006 0.000 1.041 551 N CA 0.674 53.726 53.050 0.004 0.000 0.900 551 N CB -0.179 38.296 38.487 -0.020 0.000 0.961 551 N HN 0.414 nan 8.380 nan 0.000 0.443 552 A N 0.495 123.306 122.820 -0.015 0.000 2.348 552 A HA 0.051 4.372 4.320 0.000 0.000 0.224 552 A C 0.891 178.477 177.584 0.003 0.000 1.227 552 A CA -0.432 51.596 52.037 -0.016 0.000 0.885 552 A CB -0.115 18.870 19.000 -0.026 0.000 0.933 552 A HN 0.202 nan 8.150 nan 0.000 0.506 553 R N 0.012 120.523 120.500 0.017 0.000 2.583 553 R HA 0.019 4.360 4.340 0.000 0.000 0.274 553 R C 0.112 176.424 176.300 0.020 0.000 0.998 553 R CA 0.544 56.659 56.100 0.026 0.000 1.081 553 R CB 0.368 30.697 30.300 0.048 0.000 0.940 553 R HN 0.000 nan 8.270 nan 0.000 0.413 554 K N 1.452 121.862 120.400 0.016 0.000 2.323 554 K HA 0.132 4.452 4.320 0.000 0.000 0.197 554 K C -0.056 176.551 176.600 0.011 0.000 1.043 554 K CA 0.918 57.212 56.287 0.012 0.000 0.997 554 K CB 0.656 33.162 32.500 0.010 0.000 0.807 554 K HN 0.660 nan 8.250 nan 0.000 0.497 555 T N 0.000 114.562 114.554 0.014 0.000 3.816 555 T HA 0.000 4.350 4.350 0.000 0.000 0.228 555 T CA 0.000 62.106 62.100 0.010 0.000 1.349 555 T CB 0.000 68.873 68.868 0.008 0.000 0.612 555 T HN 0.000 nan 8.240 nan 0.000 0.658