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 2jje_1_A DATA FIRST_RESID 15 DATA SEQUENCE TTPDRVHEVL GRSMLVDGLD IVLDLTRSGG SYLVDAITGR RYLDMFTFVA DATA SEQUENCE SSALGMNPPA LVDDREFHAE LMQAALNKPS NSDVYSVAMA RFVETFARVL DATA SEQUENCE GDPALPHLFF VEGGALAVEN ALKAAFDWKS RHNQAHGIDP ALGTQVLHLR DATA SEQUENCE GAFHGRSGYT LSLTNTKPTI TARFPKFDWP RIDAPYMRPG LDEPAMAALE DATA SEQUENCE AEALRQARAA FETRPHDIAC FVAEPIQGEG GDRHFRPEFF AAMRELCDEF DATA SEQUENCE DALLIFDEVQ TGCGLTGTAW AYQQLDVAPD IVAFGKKTQV CGVMAGRRVD DATA SEQUENCE EVADNVFAVP SRLNSSWGGN LTDMVRARRI LEVIEAEGLF ERAVQHGKYL DATA SEQUENCE RARLDELAAD FPAVVLDPRG RGLMCAFSLP TTADRDELIR QLWQRAVIVL DATA SEQUENCE PAGADTVRFR PPLTVSTAEI DAAIAAVRSA LPVVT 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 15 T HA 0.000 nan 4.350 nan 0.000 0.228 15 T C 0.000 174.710 174.700 0.016 0.000 1.109 15 T CA 0.000 62.107 62.100 0.012 0.000 1.349 15 T CB 0.000 68.873 68.868 0.008 0.000 0.612 16 T N 2.659 117.227 114.554 0.023 0.000 2.918 16 T HA 0.559 4.912 4.350 0.005 0.000 0.286 16 T C -1.670 173.053 174.700 0.040 0.000 1.026 16 T CA -2.293 59.824 62.100 0.028 0.000 1.031 16 T CB 1.166 70.050 68.868 0.026 0.000 1.046 16 T HN 0.147 nan 8.240 nan 0.000 0.479 17 P HA -0.149 nan 4.420 nan 0.000 0.216 17 P C 1.133 178.484 177.300 0.085 0.000 1.154 17 P CA 1.242 64.381 63.100 0.064 0.000 0.865 17 P CB 0.038 31.776 31.700 0.063 0.000 0.789 18 D N -1.143 119.297 120.400 0.067 0.000 2.348 18 D HA -0.146 4.497 4.640 0.005 0.000 0.216 18 D C 1.554 177.896 176.300 0.071 0.000 0.970 18 D CA 0.771 54.810 54.000 0.065 0.000 0.889 18 D CB -0.369 40.457 40.800 0.043 0.000 0.912 18 D HN 0.230 nan 8.370 nan 0.000 0.524 19 R N 0.035 120.575 120.500 0.066 0.000 2.362 19 R HA 0.169 4.512 4.340 0.005 0.000 0.227 19 R C 2.159 178.501 176.300 0.069 0.000 0.905 19 R CA -0.145 55.991 56.100 0.060 0.000 1.067 19 R CB 0.547 30.870 30.300 0.038 0.000 1.078 19 R HN -0.001 nan 8.270 nan 0.000 0.516 20 V N 0.754 120.718 119.914 0.084 0.000 2.252 20 V HA -0.326 3.797 4.120 0.005 0.000 0.249 20 V C 2.079 178.181 176.094 0.013 0.000 1.056 20 V CA 1.850 64.173 62.300 0.038 0.000 1.022 20 V CB -0.538 31.298 31.823 0.022 0.000 0.641 20 V HN 0.456 nan 8.190 nan 0.000 0.445 21 H N -0.627 118.449 119.070 0.010 0.000 2.421 21 H HA -0.161 4.398 4.556 0.005 0.000 0.298 21 H C 2.419 177.749 175.328 0.004 0.000 1.087 21 H CA 1.687 57.738 56.048 0.005 0.000 1.330 21 H CB 0.151 29.916 29.762 0.005 0.000 1.388 21 H HN 0.597 nan 8.280 nan 0.000 0.526 22 E N 1.141 121.415 120.200 0.125 0.000 2.051 22 E HA -0.120 4.233 4.350 0.005 0.000 0.192 22 E C 2.323 178.946 176.600 0.037 0.000 0.991 22 E CA 1.095 57.535 56.400 0.067 0.000 0.799 22 E CB 0.169 29.901 29.700 0.052 0.000 0.748 22 E HN 0.108 nan 8.360 nan 0.000 0.449 23 V N 1.548 121.478 119.914 0.027 0.000 2.295 23 V HA -0.266 3.857 4.120 0.005 0.000 0.246 23 V C 2.551 178.644 176.094 -0.002 0.000 1.049 23 V CA 1.579 63.885 62.300 0.010 0.000 1.024 23 V CB -0.474 31.352 31.823 0.005 0.000 0.648 23 V HN 0.333 nan 8.190 nan 0.000 0.447 24 L N 0.439 121.652 121.223 -0.016 0.000 2.083 24 L HA -0.071 4.272 4.340 0.005 0.000 0.209 24 L C 2.642 179.504 176.870 -0.013 0.000 1.083 24 L CA 1.637 56.459 54.840 -0.030 0.000 0.752 24 L CB -1.169 40.845 42.059 -0.074 0.000 0.899 24 L HN 0.480 nan 8.230 nan 0.000 0.433 25 G N -0.076 108.726 108.800 0.004 0.000 2.479 25 G HA2 -0.233 3.730 3.960 0.005 0.000 0.220 25 G HA3 -0.233 3.730 3.960 0.005 0.000 0.220 25 G C 1.697 176.604 174.900 0.011 0.000 1.115 25 G CA 0.326 45.435 45.100 0.015 0.000 0.757 25 G HN 0.340 nan 8.290 nan 0.000 0.560 26 R N 0.089 120.594 120.500 0.008 0.000 2.189 26 R HA 0.074 4.417 4.340 0.005 0.000 0.223 26 R C 1.985 178.287 176.300 0.004 0.000 1.092 26 R CA 1.209 57.313 56.100 0.007 0.000 0.989 26 R CB 0.040 30.344 30.300 0.006 0.000 0.876 26 R HN 0.304 nan 8.270 nan 0.000 0.457 27 S N -0.454 115.247 115.700 0.001 0.000 2.593 27 S HA 0.247 4.720 4.470 0.005 0.000 0.235 27 S C 0.389 174.988 174.600 -0.001 0.000 1.059 27 S CA -0.152 58.047 58.200 -0.001 0.000 0.953 27 S CB 0.643 63.840 63.200 -0.004 0.000 0.897 27 S HN 0.188 nan 8.310 nan 0.000 0.507 28 M N -0.074 119.525 119.600 -0.002 0.000 2.622 28 M HA 0.590 5.073 4.480 0.005 0.000 0.276 28 M C -1.758 174.542 176.300 0.000 0.000 1.265 28 M CA -0.987 54.312 55.300 -0.002 0.000 0.850 28 M CB 1.157 33.753 32.600 -0.007 0.000 1.720 28 M HN -0.117 nan 8.290 nan 0.000 0.465 29 L N 1.939 123.164 121.223 0.003 0.000 2.477 29 L HA 0.298 4.641 4.340 0.005 0.000 0.272 29 L C -0.434 176.435 176.870 -0.000 0.000 1.157 29 L CA 0.251 55.094 54.840 0.005 0.000 0.889 29 L CB 1.140 43.204 42.059 0.008 0.000 1.158 29 L HN 0.584 nan 8.230 nan 0.000 0.473 30 V N 6.225 126.143 119.914 0.005 0.000 2.192 30 V HA 0.304 4.427 4.120 0.005 0.000 0.264 30 V C 0.190 176.294 176.094 0.016 0.000 1.155 30 V CA -0.284 62.020 62.300 0.006 0.000 1.005 30 V CB 0.251 32.087 31.823 0.020 0.000 1.201 30 V HN 0.943 nan 8.190 nan 0.000 0.468 31 D N 2.816 123.212 120.400 -0.006 0.000 2.424 31 D HA 0.216 4.859 4.640 0.005 0.000 0.220 31 D C 0.807 177.078 176.300 -0.049 0.000 1.150 31 D CA 0.240 54.226 54.000 -0.023 0.000 0.831 31 D CB 0.778 41.562 40.800 -0.025 0.000 0.981 31 D HN 0.507 nan 8.370 nan 0.000 0.500 32 G N 0.478 109.256 108.800 -0.037 0.000 2.494 32 G HA2 0.439 4.402 3.960 0.005 0.000 0.270 32 G HA3 0.439 4.402 3.960 0.005 0.000 0.270 32 G C 0.176 175.009 174.900 -0.113 0.000 1.423 32 G CA -0.797 44.264 45.100 -0.065 0.000 1.055 32 G HN 0.186 nan 8.290 nan 0.000 0.536 33 L N 0.004 121.136 121.223 -0.151 0.000 2.467 33 L HA 0.057 4.400 4.340 0.005 0.000 0.270 33 L C 1.158 177.982 176.870 -0.077 0.000 1.205 33 L CA -0.066 54.611 54.840 -0.270 0.000 0.828 33 L CB 0.555 42.452 42.059 -0.271 0.000 1.101 33 L HN 0.542 nan 8.230 nan 0.000 0.479 34 D N 1.737 122.042 120.400 -0.158 0.000 2.338 34 D HA 0.078 4.721 4.640 0.005 0.000 0.239 34 D C 0.297 176.685 176.300 0.147 0.000 1.095 34 D CA 0.188 54.195 54.000 0.013 0.000 0.888 34 D CB 0.161 40.971 40.800 0.015 0.000 0.899 34 D HN 0.390 nan 8.370 nan 0.000 0.525 35 I N -2.760 117.929 120.570 0.197 0.000 3.076 35 I HA 0.434 4.607 4.170 0.005 0.000 0.313 35 I C -0.388 175.867 176.117 0.230 0.000 1.053 35 I CA -0.916 60.487 61.300 0.172 0.000 1.048 35 I CB 1.866 39.888 38.000 0.037 0.000 1.264 35 I HN -0.432 nan 8.210 nan 0.000 0.498 36 V N 3.974 123.996 119.914 0.179 0.000 2.378 36 V HA 0.295 4.418 4.120 0.005 0.000 0.288 36 V C 0.065 176.229 176.094 0.116 0.000 1.016 36 V CA -0.642 61.746 62.300 0.146 0.000 0.840 36 V CB 1.481 33.390 31.823 0.143 0.000 0.994 36 V HN 0.568 nan 8.190 nan 0.000 0.431 37 L N 4.321 125.611 121.223 0.112 0.000 2.477 37 L HA 0.188 4.531 4.340 0.005 0.000 0.272 37 L C 0.369 177.303 176.870 0.107 0.000 1.157 37 L CA 0.281 55.200 54.840 0.131 0.000 0.889 37 L CB 0.577 42.734 42.059 0.163 0.000 1.158 37 L HN 0.698 nan 8.230 nan 0.000 0.473 38 D N 5.243 125.711 120.400 0.112 0.000 2.352 38 D HA 0.071 4.714 4.640 0.005 0.000 0.245 38 D C 1.077 177.436 176.300 0.099 0.000 1.224 38 D CA -0.144 53.912 54.000 0.093 0.000 0.879 38 D CB 1.143 41.997 40.800 0.090 0.000 1.057 38 D HN 0.535 nan 8.370 nan 0.000 0.491 39 L N 2.596 123.866 121.223 0.078 0.000 2.217 39 L HA -0.095 4.248 4.340 0.005 0.000 0.211 39 L C 2.154 179.067 176.870 0.071 0.000 1.107 39 L CA 0.755 55.640 54.840 0.075 0.000 0.783 39 L CB -0.073 42.011 42.059 0.042 0.000 0.919 39 L HN 0.356 nan 8.230 nan 0.000 0.442 40 T N -1.194 113.396 114.554 0.060 0.000 2.983 40 T HA 0.008 4.361 4.350 0.005 0.000 0.250 40 T C 1.996 176.733 174.700 0.062 0.000 1.037 40 T CA 0.650 62.782 62.100 0.054 0.000 1.142 40 T CB 0.142 69.034 68.868 0.040 0.000 0.876 40 T HN 0.211 nan 8.240 nan 0.000 0.455 41 R N 1.030 121.569 120.500 0.066 0.000 2.246 41 R HA 0.260 4.603 4.340 0.005 0.000 0.199 41 R C 0.681 177.031 176.300 0.083 0.000 0.984 41 R CA -0.037 56.102 56.100 0.065 0.000 1.015 41 R CB 0.207 30.540 30.300 0.055 0.000 0.930 41 R HN 0.121 nan 8.270 nan 0.000 0.475 42 S N 0.132 115.895 115.700 0.106 0.000 2.568 42 S HA 0.360 4.833 4.470 0.005 0.000 0.282 42 S C 0.282 174.955 174.600 0.121 0.000 1.338 42 S CA 0.092 58.371 58.200 0.132 0.000 1.045 42 S CB 1.439 64.732 63.200 0.155 0.000 0.873 42 S HN 0.457 nan 8.310 nan 0.000 0.516 43 G N 0.155 109.037 108.800 0.135 0.000 2.750 43 G HA2 0.574 4.537 3.960 0.005 0.000 0.298 43 G HA3 0.574 4.537 3.960 0.005 0.000 0.298 43 G C 0.072 175.055 174.900 0.138 0.000 1.412 43 G CA 0.185 45.355 45.100 0.117 0.000 1.078 43 G HN 1.124 nan 8.290 nan 0.000 0.573 44 G N 1.489 110.344 108.800 0.093 0.000 2.596 44 G HA2 -0.211 3.752 3.960 0.005 0.000 0.304 44 G HA3 -0.211 3.752 3.960 0.005 0.000 0.304 44 G C 1.387 176.308 174.900 0.035 0.000 1.189 44 G CA 0.880 46.024 45.100 0.073 0.000 0.986 44 G HN 1.734 nan 8.290 nan 0.000 0.548 45 S N 0.723 116.434 115.700 0.018 0.000 2.660 45 S HA 0.434 4.907 4.470 0.005 0.000 0.227 45 S C -0.422 173.909 174.600 -0.448 0.000 0.948 45 S CA 0.400 58.475 58.200 -0.209 0.000 0.948 45 S CB -0.056 62.971 63.200 -0.289 0.000 0.779 45 S HN 0.411 nan 8.310 nan 0.000 0.487 46 Y N 0.759 121.074 120.300 0.025 0.000 2.361 46 Y HA 0.500 5.053 4.550 0.005 0.000 0.337 46 Y C -0.172 175.767 175.900 0.065 0.000 0.965 46 Y CA -0.979 57.150 58.100 0.048 0.000 1.091 46 Y CB 0.995 39.478 38.460 0.038 0.000 1.182 46 Y HN -0.024 nan 8.280 nan 0.000 0.450 47 L N 4.216 125.567 121.223 0.212 0.000 2.307 47 L HA 0.607 4.950 4.340 0.005 0.000 0.282 47 L C -0.647 176.372 176.870 0.249 0.000 1.051 47 L CA -1.132 53.825 54.840 0.196 0.000 0.804 47 L CB 1.258 43.408 42.059 0.152 0.000 1.197 47 L HN 0.321 nan 8.230 nan 0.000 0.431 48 V N 1.465 121.499 119.914 0.200 0.000 2.398 48 V HA 0.141 4.264 4.120 0.005 0.000 0.286 48 V C -0.249 175.948 176.094 0.171 0.000 1.026 48 V CA -0.601 61.810 62.300 0.186 0.000 0.868 48 V CB 1.776 33.677 31.823 0.130 0.000 0.982 48 V HN 0.659 nan 8.190 nan 0.000 0.443 49 D N 4.132 124.652 120.400 0.201 0.000 2.339 49 D HA 0.332 4.975 4.640 0.005 0.000 0.256 49 D C 0.954 177.328 176.300 0.124 0.000 1.214 49 D CA 0.225 54.321 54.000 0.160 0.000 0.877 49 D CB 1.867 42.796 40.800 0.214 0.000 1.111 49 D HN 0.596 nan 8.370 nan 0.000 0.478 50 A N 4.228 127.112 122.820 0.106 0.000 2.121 50 A HA -0.057 4.266 4.320 0.005 0.000 0.218 50 A C 2.097 179.727 177.584 0.076 0.000 1.154 50 A CA 0.637 52.725 52.037 0.085 0.000 0.679 50 A CB -0.420 18.626 19.000 0.077 0.000 0.795 50 A HN 0.758 nan 8.150 nan 0.000 0.458 51 I N -0.362 120.259 120.570 0.086 0.000 2.235 51 I HA -0.155 4.018 4.170 0.005 0.000 0.241 51 I C 2.693 178.847 176.117 0.062 0.000 1.085 51 I CA 1.844 63.188 61.300 0.072 0.000 1.378 51 I CB -0.193 37.853 38.000 0.076 0.000 1.076 51 I HN 0.493 nan 8.210 nan 0.000 0.415 52 T N -3.021 111.577 114.554 0.073 0.000 3.015 52 T HA 0.296 4.649 4.350 0.005 0.000 0.250 52 T C 1.617 176.345 174.700 0.046 0.000 1.057 52 T CA 0.519 62.653 62.100 0.056 0.000 1.066 52 T CB 0.708 69.612 68.868 0.059 0.000 0.959 52 T HN 0.479 nan 8.240 nan 0.000 0.488 53 G N 1.730 110.567 108.800 0.063 0.000 2.179 53 G HA2 -0.297 3.666 3.960 0.005 0.000 0.260 53 G HA3 -0.297 3.666 3.960 0.005 0.000 0.260 53 G C 0.184 175.109 174.900 0.041 0.000 0.977 53 G CA 0.183 45.313 45.100 0.049 0.000 0.641 53 G HN 0.847 nan 8.290 nan 0.000 0.533 54 R N 0.431 120.961 120.500 0.050 0.000 2.623 54 R HA 0.587 4.930 4.340 0.005 0.000 0.271 54 R C 0.538 176.860 176.300 0.038 0.000 1.043 54 R CA 0.020 56.112 56.100 -0.013 0.000 1.083 54 R CB 0.224 30.483 30.300 -0.068 0.000 0.974 54 R HN 0.327 nan 8.270 nan 0.000 0.436 55 R N 2.665 123.128 120.500 -0.062 0.000 2.407 55 R HA 0.322 4.665 4.340 0.005 0.000 0.303 55 R C -1.181 175.097 176.300 -0.038 0.000 0.981 55 R CA -0.217 55.913 56.100 0.051 0.000 0.905 55 R CB 0.999 31.302 30.300 0.004 0.000 1.099 55 R HN 0.552 nan 8.270 nan 0.000 0.459 56 Y N 2.628 122.990 120.300 0.102 0.000 2.341 56 Y HA 0.296 4.849 4.550 0.005 0.000 0.338 56 Y C -0.488 175.430 175.900 0.030 0.000 0.965 56 Y CA -1.055 57.051 58.100 0.010 0.000 1.108 56 Y CB 1.544 39.949 38.460 -0.092 0.000 1.180 56 Y HN 0.363 nan 8.280 nan 0.000 0.458 57 L N 4.430 125.690 121.223 0.062 0.000 2.418 57 L HA 0.217 4.560 4.340 0.005 0.000 0.274 57 L C -0.331 176.490 176.870 -0.083 0.000 1.135 57 L CA 0.102 54.821 54.840 -0.201 0.000 0.870 57 L CB 0.137 42.121 42.059 -0.124 0.000 1.154 57 L HN 0.562 nan 8.230 nan 0.000 0.462 58 D N 5.759 126.063 120.400 -0.161 0.000 2.428 58 D HA 0.210 4.853 4.640 0.005 0.000 0.221 58 D C 0.011 176.304 176.300 -0.010 0.000 1.123 58 D CA -0.134 53.849 54.000 -0.028 0.000 0.869 58 D CB 0.621 41.376 40.800 -0.077 0.000 1.032 58 D HN 0.468 nan 8.370 nan 0.000 0.506 59 M N 4.256 123.900 119.600 0.073 0.000 2.756 59 M HA 0.157 4.640 4.480 0.005 0.000 0.320 59 M C 0.073 176.444 176.300 0.117 0.000 1.245 59 M CA -0.185 55.170 55.300 0.093 0.000 0.972 59 M CB -0.346 32.329 32.600 0.124 0.000 1.327 59 M HN 0.499 nan 8.290 nan 0.000 0.505 60 F N -0.115 119.788 119.950 -0.078 0.000 2.671 60 F HA 0.120 4.650 4.527 0.005 0.000 0.303 60 F C 1.028 176.773 175.800 -0.093 0.000 0.935 60 F CA 0.971 58.924 58.000 -0.078 0.000 1.136 60 F CB 0.233 39.194 39.000 -0.064 0.000 0.929 60 F HN 0.254 nan 8.300 nan 0.000 0.659 61 T N 0.283 114.439 114.554 -0.662 0.000 3.795 61 T HA -0.324 4.029 4.350 0.005 0.000 0.370 61 T C -0.170 174.046 174.700 -0.806 0.000 0.761 61 T CA 0.633 62.312 62.100 -0.701 0.000 1.923 61 T CB -3.457 65.229 68.868 -0.302 0.000 1.795 61 T HN 0.850 nan 8.240 nan 0.000 0.762 62 F N -2.172 116.985 119.950 -1.322 0.000 2.983 62 F HA -0.163 4.367 4.527 0.005 0.000 0.288 62 F C 1.241 176.718 175.800 -0.538 0.000 0.980 62 F CA 0.117 57.617 58.000 -0.833 0.000 0.965 62 F CB -2.534 36.288 39.000 -0.296 0.000 0.967 62 F HN 0.869 nan 8.300 nan 0.000 0.800 63 V N -1.070 118.521 119.914 -0.539 0.000 5.820 63 V HA -0.131 3.992 4.120 0.005 0.000 0.300 63 V C 1.340 177.379 176.094 -0.091 0.000 0.585 63 V CA 1.300 63.526 62.300 -0.124 0.000 0.629 63 V CB -1.902 29.942 31.823 0.035 0.000 0.291 63 V HN 2.357 nan 8.190 nan 0.000 0.887 64 A N 0.077 122.805 122.820 -0.153 0.000 2.861 64 A HA -0.255 4.068 4.320 0.005 0.000 0.261 64 A C 1.664 179.241 177.584 -0.012 0.000 1.351 64 A CA 2.020 54.017 52.037 -0.066 0.000 0.904 64 A CB -1.958 17.037 19.000 -0.009 0.000 1.076 64 A HN 2.268 nan 8.150 nan 0.000 0.729 65 S N -1.445 114.254 115.700 -0.001 0.000 2.556 65 S HA 0.484 4.957 4.470 0.005 0.000 0.216 65 S C 0.582 175.233 174.600 0.085 0.000 0.970 65 S CA 0.847 59.087 58.200 0.067 0.000 0.912 65 S CB 0.113 63.366 63.200 0.088 0.000 0.790 65 S HN 1.651 nan 8.310 nan 0.000 0.504 66 S N 0.606 116.338 115.700 0.052 0.000 2.448 66 S HA 0.726 5.199 4.470 0.005 0.000 0.320 66 S C 0.877 175.481 174.600 0.008 0.000 1.071 66 S CA -0.224 58.014 58.200 0.062 0.000 1.113 66 S CB 1.018 64.266 63.200 0.080 0.000 0.972 66 S HN 0.475 nan 8.310 nan 0.000 0.465 67 A N 4.913 127.745 122.820 0.021 0.000 1.930 67 A HA 0.229 4.552 4.320 0.005 0.000 0.215 67 A C 1.479 179.052 177.584 -0.020 0.000 1.176 67 A CA 0.781 52.818 52.037 0.001 0.000 0.632 67 A CB -0.274 18.729 19.000 0.006 0.000 0.819 67 A HN 0.797 nan 8.150 nan 0.000 0.445 68 L N -1.529 119.686 121.223 -0.013 0.000 2.693 68 L HA 0.374 4.717 4.340 0.005 0.000 0.235 68 L C 1.226 178.086 176.870 -0.017 0.000 1.127 68 L CA 0.180 55.006 54.840 -0.024 0.000 0.914 68 L CB -0.469 41.575 42.059 -0.025 0.000 1.193 68 L HN 0.581 nan 8.230 nan 0.000 0.502 69 G N 0.804 109.593 108.800 -0.017 0.000 2.693 69 G HA2 -0.215 3.748 3.960 0.005 0.000 0.226 69 G HA3 -0.215 3.748 3.960 0.005 0.000 0.226 69 G C -0.295 174.627 174.900 0.037 0.000 1.354 69 G CA -0.761 44.323 45.100 -0.027 0.000 0.873 69 G HN -0.100 nan 8.290 nan 0.000 0.562 70 M N 1.541 121.173 119.600 0.053 0.000 2.233 70 M HA 0.236 4.719 4.480 0.005 0.000 0.350 70 M C 1.010 177.368 176.300 0.097 0.000 1.176 70 M CA -0.150 55.220 55.300 0.116 0.000 1.150 70 M CB 0.269 32.952 32.600 0.138 0.000 1.530 70 M HN 0.739 nan 8.290 nan 0.000 0.459 71 N N 1.027 119.790 118.700 0.105 0.000 2.686 71 N HA -0.131 4.612 4.740 0.005 0.000 0.261 71 N C -2.437 173.118 175.510 0.076 0.000 1.001 71 N CA 0.309 53.416 53.050 0.094 0.000 0.764 71 N CB -1.485 37.057 38.487 0.092 0.000 0.898 71 N HN 0.400 nan 8.380 nan 0.000 0.544 72 P HA 0.109 nan 4.420 nan 0.000 0.271 72 P C -1.673 175.647 177.300 0.033 0.000 1.216 72 P CA -1.072 62.047 63.100 0.031 0.000 0.771 72 P CB 0.503 32.204 31.700 0.002 0.000 0.864 73 P HA -0.210 nan 4.420 nan 0.000 0.216 73 P C 1.426 178.731 177.300 0.008 0.000 1.150 73 P CA 2.046 65.159 63.100 0.023 0.000 0.843 73 P CB -0.376 31.329 31.700 0.008 0.000 0.787 74 A N -1.828 120.979 122.820 -0.023 0.000 2.070 74 A HA -0.139 4.184 4.320 0.005 0.000 0.220 74 A C 1.912 179.452 177.584 -0.073 0.000 1.159 74 A CA 1.447 53.450 52.037 -0.057 0.000 0.656 74 A CB -1.235 17.712 19.000 -0.088 0.000 0.800 74 A HN 0.117 nan 8.150 nan 0.000 0.453 75 L N -1.737 119.467 121.223 -0.031 0.000 2.269 75 L HA 0.066 4.409 4.340 0.005 0.000 0.200 75 L C 2.420 179.486 176.870 0.327 0.000 1.069 75 L CA 0.889 55.752 54.840 0.038 0.000 0.804 75 L CB -0.488 41.583 42.059 0.020 0.000 0.987 75 L HN 0.129 nan 8.230 nan 0.000 0.468 76 V N -0.149 119.914 119.914 0.248 0.000 2.427 76 V HA -0.233 3.890 4.120 0.005 0.000 0.248 76 V C 1.652 177.862 176.094 0.194 0.000 1.051 76 V CA 1.721 64.216 62.300 0.325 0.000 1.048 76 V CB -0.467 31.464 31.823 0.179 0.000 0.666 76 V HN 0.406 nan 8.190 nan 0.000 0.456 77 D N -0.718 119.711 120.400 0.048 0.000 2.347 77 D HA -0.002 4.641 4.640 0.005 0.000 0.213 77 D C 0.831 177.043 176.300 -0.147 0.000 0.985 77 D CA 0.401 54.371 54.000 -0.049 0.000 0.879 77 D CB -0.109 40.679 40.800 -0.020 0.000 0.919 77 D HN 0.360 nan 8.370 nan 0.000 0.526 78 D N 0.298 120.615 120.400 -0.139 0.000 2.393 78 D HA 0.128 4.771 4.640 0.005 0.000 0.232 78 D C 1.431 177.588 176.300 -0.238 0.000 1.192 78 D CA -0.044 53.898 54.000 -0.096 0.000 0.882 78 D CB 0.555 41.382 40.800 0.044 0.000 1.038 78 D HN -0.009 nan 8.370 nan 0.000 0.499 79 R N 3.663 124.029 120.500 -0.223 0.000 2.115 79 R HA -0.116 4.227 4.340 0.005 0.000 0.230 79 R C 1.863 178.137 176.300 -0.043 0.000 1.111 79 R CA 1.563 57.542 56.100 -0.201 0.000 0.976 79 R CB -0.965 29.272 30.300 -0.105 0.000 0.870 79 R HN 0.619 nan 8.270 nan 0.000 0.445 80 E N -0.727 119.479 120.200 0.010 0.000 2.072 80 E HA -0.100 4.253 4.350 0.005 0.000 0.191 80 E C 1.876 178.542 176.600 0.110 0.000 0.985 80 E CA 1.193 57.625 56.400 0.054 0.000 0.801 80 E CB -0.230 29.503 29.700 0.056 0.000 0.750 80 E HN 0.591 nan 8.360 nan 0.000 0.452 81 F N 1.769 121.732 119.950 0.021 0.000 2.134 81 F HA -0.184 4.346 4.527 0.005 0.000 0.299 81 F C 2.103 177.998 175.800 0.158 0.000 1.097 81 F CA 1.572 59.616 58.000 0.074 0.000 1.264 81 F CB -0.270 38.775 39.000 0.074 0.000 1.001 81 F HN -0.005 nan 8.300 nan 0.000 0.479 82 H N 0.274 119.243 119.070 -0.169 0.000 2.321 82 H HA -0.144 4.415 4.556 0.005 0.000 0.295 82 H C 2.420 177.601 175.328 -0.244 0.000 1.102 82 H CA 1.505 57.409 56.048 -0.240 0.000 1.266 82 H CB -1.168 28.552 29.762 -0.069 0.000 1.363 82 H HN 0.354 nan 8.280 nan 0.000 0.492 83 A N 0.794 123.611 122.820 -0.005 0.000 1.902 83 A HA -0.200 4.123 4.320 0.005 0.000 0.217 83 A C 2.285 179.814 177.584 -0.092 0.000 1.181 83 A CA 1.873 53.887 52.037 -0.039 0.000 0.623 83 A CB -0.403 18.594 19.000 -0.005 0.000 0.818 83 A HN 0.547 nan 8.150 nan 0.000 0.443 84 E N -0.751 119.380 120.200 -0.114 0.000 2.051 84 E HA -0.171 4.182 4.350 0.005 0.000 0.192 84 E C 1.947 178.423 176.600 -0.207 0.000 0.991 84 E CA 1.196 57.528 56.400 -0.112 0.000 0.799 84 E CB -0.262 29.422 29.700 -0.027 0.000 0.748 84 E HN 0.484 nan 8.360 nan 0.000 0.449 85 L N 0.490 121.452 121.223 -0.435 0.000 2.046 85 L HA -0.162 4.181 4.340 0.005 0.000 0.208 85 L C 2.331 179.046 176.870 -0.260 0.000 1.077 85 L CA 1.612 56.185 54.840 -0.446 0.000 0.747 85 L CB -0.314 41.272 42.059 -0.790 0.000 0.896 85 L HN 0.153 nan 8.230 nan 0.000 0.432 86 M N -0.709 118.754 119.600 -0.228 0.000 2.080 86 M HA -0.254 4.229 4.480 0.005 0.000 0.260 86 M C 2.323 178.556 176.300 -0.111 0.000 1.068 86 M CA 1.816 57.026 55.300 -0.151 0.000 1.109 86 M CB -0.503 32.025 32.600 -0.120 0.000 1.342 86 M HN 0.387 nan 8.290 nan 0.000 0.405 87 Q N -0.947 118.794 119.800 -0.099 0.000 2.077 87 Q HA -0.198 4.145 4.340 0.005 0.000 0.206 87 Q C 1.935 177.894 176.000 -0.069 0.000 0.989 87 Q CA 2.181 57.944 55.803 -0.068 0.000 0.853 87 Q CB -0.280 28.425 28.738 -0.054 0.000 0.907 87 Q HN 0.692 nan 8.270 nan 0.000 0.418 88 A N -0.030 122.738 122.820 -0.087 0.000 1.929 88 A HA 0.012 4.335 4.320 0.005 0.000 0.216 88 A C 2.120 179.645 177.584 -0.099 0.000 1.176 88 A CA 1.309 53.296 52.037 -0.084 0.000 0.628 88 A CB -0.575 18.372 19.000 -0.089 0.000 0.816 88 A HN 0.461 nan 8.150 nan 0.000 0.444 89 A N -0.482 122.270 122.820 -0.112 0.000 2.014 89 A HA 0.134 4.457 4.320 0.005 0.000 0.218 89 A C 2.040 179.565 177.584 -0.099 0.000 1.163 89 A CA 0.985 52.953 52.037 -0.115 0.000 0.652 89 A CB -0.459 18.466 19.000 -0.124 0.000 0.808 89 A HN 0.448 nan 8.150 nan 0.000 0.449 90 L N -0.383 120.791 121.223 -0.082 0.000 2.141 90 L HA -0.070 4.273 4.340 0.005 0.000 0.209 90 L C 0.481 177.316 176.870 -0.058 0.000 1.094 90 L CA 0.681 55.483 54.840 -0.064 0.000 0.763 90 L CB -0.262 41.766 42.059 -0.052 0.000 0.908 90 L HN 0.449 nan 8.230 nan 0.000 0.437 91 N N -0.750 117.913 118.700 -0.060 0.000 2.577 91 N HA 0.281 5.024 4.740 0.005 0.000 0.285 91 N C -0.862 174.602 175.510 -0.077 0.000 1.309 91 N CA -0.590 52.431 53.050 -0.049 0.000 0.798 91 N CB 1.965 40.437 38.487 -0.025 0.000 1.463 91 N HN -0.161 nan 8.380 nan 0.000 0.518 92 K N 1.306 121.669 120.400 -0.062 0.000 2.701 92 K HA 0.369 4.692 4.320 0.005 0.000 0.212 92 K C -2.688 173.926 176.600 0.023 0.000 1.035 92 K CA -1.208 55.008 56.287 -0.118 0.000 1.048 92 K CB 0.778 33.097 32.500 -0.301 0.000 1.234 92 K HN 0.293 nan 8.250 nan 0.000 0.540 93 P HA 0.050 nan 4.420 nan 0.000 0.272 93 P C -0.807 176.625 177.300 0.220 0.000 1.230 93 P CA -0.446 62.717 63.100 0.104 0.000 0.788 93 P CB 0.847 32.577 31.700 0.050 0.000 0.949 94 S N 0.860 116.682 115.700 0.203 0.000 2.485 94 S HA 0.135 4.608 4.470 0.005 0.000 0.312 94 S C 0.806 175.466 174.600 0.100 0.000 1.102 94 S CA -0.666 57.650 58.200 0.194 0.000 1.066 94 S CB -0.637 62.599 63.200 0.061 0.000 1.102 94 S HN 0.255 nan 8.310 nan 0.000 0.519 95 N N 2.739 121.519 118.700 0.134 0.000 2.519 95 N HA -0.086 4.657 4.740 0.005 0.000 0.186 95 N C 1.303 176.908 175.510 0.157 0.000 1.062 95 N CA 0.692 53.822 53.050 0.134 0.000 0.910 95 N CB -0.285 38.284 38.487 0.138 0.000 0.958 95 N HN 0.575 nan 8.380 nan 0.000 0.445 96 S N 1.036 116.804 115.700 0.113 0.000 2.400 96 S HA -0.138 4.335 4.470 0.005 0.000 0.232 96 S C 1.016 175.645 174.600 0.048 0.000 1.025 96 S CA 1.685 59.953 58.200 0.113 0.000 0.993 96 S CB -0.022 63.222 63.200 0.073 0.000 0.808 96 S HN 0.630 nan 8.310 nan 0.000 0.478 97 D N -1.219 119.123 120.400 -0.097 0.000 2.510 97 D HA 0.148 4.791 4.640 0.005 0.000 0.234 97 D C -0.302 175.710 176.300 -0.481 0.000 1.178 97 D CA -0.041 53.809 54.000 -0.250 0.000 0.816 97 D CB 0.078 40.809 40.800 -0.115 0.000 1.143 97 D HN 0.149 nan 8.370 nan 0.000 0.526 98 V N 2.076 121.746 119.914 -0.407 0.000 2.376 98 V HA 0.372 4.495 4.120 0.005 0.000 0.287 98 V C -1.160 174.786 176.094 -0.246 0.000 1.015 98 V CA -0.883 61.215 62.300 -0.336 0.000 0.834 98 V CB 0.545 32.298 31.823 -0.117 0.000 1.001 98 V HN -0.019 nan 8.190 nan 0.000 0.428 99 Y N 2.244 122.575 120.300 0.052 0.000 2.354 99 Y HA 0.752 5.305 4.550 0.005 0.000 0.322 99 Y C 0.854 176.781 175.900 0.044 0.000 1.253 99 Y CA -0.991 57.141 58.100 0.054 0.000 1.272 99 Y CB 1.684 40.180 38.460 0.060 0.000 1.255 99 Y HN 0.708 nan 8.280 nan 0.000 0.500 100 S N -1.408 114.426 115.700 0.222 0.000 2.607 100 S HA 0.473 4.946 4.470 0.005 0.000 0.273 100 S C -0.013 174.653 174.600 0.111 0.000 1.148 100 S CA -0.827 57.450 58.200 0.128 0.000 0.833 100 S CB 1.242 64.493 63.200 0.086 0.000 1.130 100 S HN 0.285 nan 8.310 nan 0.000 0.470 101 V N 1.447 121.410 119.914 0.082 0.000 2.295 101 V HA -0.151 3.972 4.120 0.005 0.000 0.246 101 V C 3.015 179.155 176.094 0.076 0.000 1.049 101 V CA 2.648 64.990 62.300 0.071 0.000 1.024 101 V CB -1.587 30.270 31.823 0.056 0.000 0.648 101 V HN 1.041 nan 8.190 nan 0.000 0.447 102 A N -0.479 122.382 122.820 0.070 0.000 1.892 102 A HA -0.342 3.981 4.320 0.005 0.000 0.218 102 A C 2.305 179.948 177.584 0.098 0.000 1.188 102 A CA 2.699 54.779 52.037 0.072 0.000 0.631 102 A CB -0.583 18.442 19.000 0.041 0.000 0.822 102 A HN 0.542 nan 8.150 nan 0.000 0.447 103 M N -0.553 119.104 119.600 0.095 0.000 2.086 103 M HA -0.131 4.352 4.480 0.005 0.000 0.261 103 M C 2.293 178.683 176.300 0.150 0.000 1.067 103 M CA 1.848 57.222 55.300 0.123 0.000 1.116 103 M CB -0.283 32.394 32.600 0.127 0.000 1.348 103 M HN 0.422 nan 8.290 nan 0.000 0.407 104 A N 0.611 123.494 122.820 0.105 0.000 1.902 104 A HA -0.176 4.147 4.320 0.005 0.000 0.217 104 A C 2.067 179.691 177.584 0.067 0.000 1.181 104 A CA 1.710 53.788 52.037 0.069 0.000 0.623 104 A CB -0.677 18.352 19.000 0.048 0.000 0.818 104 A HN 0.592 nan 8.150 nan 0.000 0.443 105 R N -1.779 118.773 120.500 0.087 0.000 2.091 105 R HA -0.158 4.185 4.340 0.005 0.000 0.238 105 R C 2.016 178.378 176.300 0.104 0.000 1.136 105 R CA 1.705 57.856 56.100 0.085 0.000 0.959 105 R CB -0.574 29.783 30.300 0.096 0.000 0.856 105 R HN 0.628 nan 8.270 nan 0.000 0.437 106 F N 1.224 121.180 119.950 0.010 0.000 2.095 106 F HA -0.212 4.318 4.527 0.005 0.000 0.298 106 F C 1.975 177.790 175.800 0.025 0.000 1.104 106 F CA 1.393 59.392 58.000 -0.002 0.000 1.232 106 F CB -0.481 38.474 39.000 -0.076 0.000 0.987 106 F HN -0.274 nan 8.300 nan 0.000 0.475 107 V N 1.875 121.610 119.914 -0.298 0.000 2.343 107 V HA -0.303 3.820 4.120 0.005 0.000 0.247 107 V C 2.458 178.474 176.094 -0.130 0.000 1.051 107 V CA 2.233 64.345 62.300 -0.313 0.000 1.036 107 V CB -1.106 30.707 31.823 -0.016 0.000 0.654 107 V HN 0.606 nan 8.190 nan 0.000 0.451 108 E N 0.810 120.973 120.200 -0.060 0.000 2.106 108 E HA -0.244 4.109 4.350 0.005 0.000 0.192 108 E C 2.164 178.746 176.600 -0.029 0.000 0.984 108 E CA 1.751 58.139 56.400 -0.019 0.000 0.806 108 E CB -0.623 29.076 29.700 -0.001 0.000 0.750 108 E HN 0.603 nan 8.360 nan 0.000 0.458 109 T N -1.058 113.463 114.554 -0.056 0.000 2.942 109 T HA -0.133 4.220 4.350 0.005 0.000 0.265 109 T C 1.568 176.222 174.700 -0.076 0.000 1.062 109 T CA 0.682 62.750 62.100 -0.053 0.000 1.139 109 T CB -0.499 68.353 68.868 -0.027 0.000 0.883 109 T HN 0.290 nan 8.240 nan 0.000 0.468 110 F N 2.346 122.107 119.950 -0.315 0.000 2.069 110 F HA 0.085 4.615 4.527 0.005 0.000 0.298 110 F C 2.628 178.364 175.800 -0.108 0.000 1.113 110 F CA 1.362 59.195 58.000 -0.278 0.000 1.214 110 F CB -0.913 37.773 39.000 -0.523 0.000 0.978 110 F HN 0.281 nan 8.300 nan 0.000 0.474 111 A N 0.502 123.437 122.820 0.191 0.000 1.908 111 A HA -0.244 4.079 4.320 0.005 0.000 0.218 111 A C 2.437 180.036 177.584 0.026 0.000 1.181 111 A CA 1.894 54.012 52.037 0.135 0.000 0.627 111 A CB -0.912 18.149 19.000 0.103 0.000 0.818 111 A HN 0.472 nan 8.150 nan 0.000 0.445 112 R N -0.452 120.042 120.500 -0.011 0.000 2.062 112 R HA -0.086 4.257 4.340 0.005 0.000 0.231 112 R C 1.936 178.202 176.300 -0.056 0.000 1.136 112 R CA 2.001 58.083 56.100 -0.029 0.000 0.948 112 R CB -0.336 29.943 30.300 -0.035 0.000 0.845 112 R HN 0.354 nan 8.270 nan 0.000 0.430 113 V N 0.615 120.464 119.914 -0.109 0.000 2.535 113 V HA -0.094 4.029 4.120 0.005 0.000 0.246 113 V C 1.988 178.005 176.094 -0.128 0.000 1.045 113 V CA 1.233 63.453 62.300 -0.133 0.000 1.058 113 V CB -0.044 31.668 31.823 -0.186 0.000 0.689 113 V HN 0.309 nan 8.190 nan 0.000 0.461 114 L N -0.446 120.627 121.223 -0.251 0.000 2.817 114 L HA 0.415 4.758 4.340 0.005 0.000 0.248 114 L C 1.414 178.332 176.870 0.080 0.000 1.133 114 L CA 0.058 54.753 54.840 -0.241 0.000 0.935 114 L CB -0.035 41.597 42.059 -0.711 0.000 1.266 114 L HN 0.391 nan 8.230 nan 0.000 0.535 115 G N 0.090 108.909 108.800 0.032 0.000 2.554 115 G HA2 0.094 4.057 3.960 0.005 0.000 0.238 115 G HA3 0.094 4.057 3.960 0.005 0.000 0.238 115 G C -1.027 173.962 174.900 0.149 0.000 1.259 115 G CA 0.010 45.187 45.100 0.129 0.000 0.843 115 G HN 0.004 nan 8.290 nan 0.000 0.582 116 D N 1.412 121.893 120.400 0.135 0.000 2.502 116 D HA 0.296 4.939 4.640 0.005 0.000 0.249 116 D C -1.326 175.005 176.300 0.051 0.000 1.092 116 D CA -1.991 52.079 54.000 0.118 0.000 0.839 116 D CB 2.486 43.383 40.800 0.163 0.000 1.264 116 D HN 0.085 nan 8.370 nan 0.000 0.511 117 P HA -0.088 nan 4.420 nan 0.000 0.219 117 P C 0.933 178.222 177.300 -0.019 0.000 1.146 117 P CA 0.593 63.696 63.100 0.005 0.000 0.808 117 P CB 0.267 31.974 31.700 0.012 0.000 0.779 118 A N -0.536 122.278 122.820 -0.010 0.000 2.119 118 A HA 0.052 4.375 4.320 0.005 0.000 0.216 118 A C 1.451 178.991 177.584 -0.074 0.000 1.152 118 A CA 0.594 52.610 52.037 -0.035 0.000 0.708 118 A CB -0.776 18.210 19.000 -0.024 0.000 0.805 118 A HN 0.207 nan 8.150 nan 0.000 0.460 119 L N 0.209 121.385 121.223 -0.078 0.000 2.556 119 L HA 0.269 4.612 4.340 0.005 0.000 0.243 119 L C -1.917 174.863 176.870 -0.151 0.000 1.331 119 L CA -1.275 53.492 54.840 -0.122 0.000 0.927 119 L CB 1.417 43.406 42.059 -0.118 0.000 1.219 119 L HN 0.074 nan 8.230 nan 0.000 0.490 120 P HA -0.081 nan 4.420 nan 0.000 0.231 120 P C 0.167 177.258 177.300 -0.348 0.000 1.168 120 P CA 0.750 63.670 63.100 -0.300 0.000 0.779 120 P CB 0.159 31.631 31.700 -0.380 0.000 0.844 121 H N 0.617 119.562 119.070 -0.210 0.000 2.800 121 H HA 0.269 4.828 4.556 0.005 0.000 0.291 121 H C -0.006 175.143 175.328 -0.298 0.000 1.076 121 H CA -0.403 55.456 56.048 -0.314 0.000 1.452 121 H CB 0.604 29.936 29.762 -0.717 0.000 1.461 121 H HN 0.001 nan 8.280 nan 0.000 0.488 122 L N 4.397 125.595 121.223 -0.041 0.000 2.329 122 L HA 0.382 4.725 4.340 0.005 0.000 0.279 122 L C -0.562 176.252 176.870 -0.094 0.000 1.014 122 L CA -0.669 54.085 54.840 -0.144 0.000 0.814 122 L CB 1.206 43.185 42.059 -0.134 0.000 1.257 122 L HN 0.480 nan 8.230 nan 0.000 0.424 123 F N 3.352 123.012 119.950 -0.483 0.000 2.588 123 F HA 0.674 5.205 4.527 0.005 0.000 0.314 123 F C -1.548 173.916 175.800 -0.560 0.000 1.134 123 F CA -0.730 57.090 58.000 -0.300 0.000 0.961 123 F CB 1.368 40.400 39.000 0.053 0.000 1.239 123 F HN 0.226 nan 8.300 nan 0.000 0.448 124 F N 5.370 124.978 119.950 -0.570 0.000 2.522 124 F HA 0.858 5.389 4.527 0.005 0.000 0.324 124 F C -0.557 174.940 175.800 -0.505 0.000 1.077 124 F CA -1.212 56.586 58.000 -0.337 0.000 0.944 124 F CB 1.964 40.916 39.000 -0.079 0.000 1.175 124 F HN 0.411 nan 8.300 nan 0.000 0.468 125 V N 1.072 120.980 119.914 -0.009 0.000 3.204 125 V HA 0.336 4.459 4.120 0.005 0.000 0.298 125 V C -1.358 174.788 176.094 0.086 0.000 1.328 125 V CA -0.777 61.533 62.300 0.018 0.000 1.035 125 V CB 2.483 34.357 31.823 0.085 0.000 1.095 125 V HN 0.788 nan 8.190 nan 0.000 0.442 126 E N 2.541 122.802 120.200 0.103 0.000 2.223 126 E HA 0.567 4.920 4.350 0.005 0.000 0.282 126 E C 0.065 176.721 176.600 0.093 0.000 1.046 126 E CA 0.586 57.041 56.400 0.093 0.000 0.857 126 E CB 1.270 31.033 29.700 0.104 0.000 1.055 126 E HN 1.379 nan 8.360 nan 0.000 0.409 127 G N 1.680 110.533 108.800 0.088 0.000 3.069 127 G HA2 -0.112 3.851 3.960 0.005 0.000 0.686 127 G HA3 -0.112 3.851 3.960 0.005 0.000 0.686 127 G C 0.559 175.514 174.900 0.092 0.000 1.161 127 G CA -0.601 44.552 45.100 0.088 0.000 0.804 127 G HN 0.633 nan 8.290 nan 0.000 0.608 128 G N 0.790 109.655 108.800 0.109 0.000 2.402 128 G HA2 0.270 4.233 3.960 0.005 0.000 0.216 128 G HA3 0.270 4.233 3.960 0.005 0.000 0.216 128 G C 2.108 177.066 174.900 0.096 0.000 1.162 128 G CA 2.481 47.651 45.100 0.118 0.000 0.777 128 G HN 2.020 nan 8.290 nan 0.000 0.539 129 A N 0.208 123.082 122.820 0.090 0.000 1.933 129 A HA 0.075 4.398 4.320 0.005 0.000 0.218 129 A C 2.320 179.941 177.584 0.062 0.000 1.175 129 A CA 1.392 53.467 52.037 0.064 0.000 0.628 129 A CB -0.368 18.657 19.000 0.041 0.000 0.814 129 A HN 0.319 nan 8.150 nan 0.000 0.444 130 L N -0.686 120.577 121.223 0.067 0.000 2.217 130 L HA 0.022 4.365 4.340 0.005 0.000 0.211 130 L C 2.833 179.748 176.870 0.075 0.000 1.107 130 L CA 1.472 56.359 54.840 0.077 0.000 0.783 130 L CB -0.774 41.338 42.059 0.089 0.000 0.919 130 L HN 0.386 nan 8.230 nan 0.000 0.442 131 A N -1.059 121.789 122.820 0.046 0.000 1.883 131 A HA -0.181 4.142 4.320 0.005 0.000 0.217 131 A C 2.315 179.880 177.584 -0.031 0.000 1.186 131 A CA 2.111 54.139 52.037 -0.016 0.000 0.624 131 A CB -0.978 17.962 19.000 -0.099 0.000 0.822 131 A HN 0.202 nan 8.150 nan 0.000 0.444 132 V N 0.216 120.123 119.914 -0.011 0.000 2.343 132 V HA -0.263 3.860 4.120 0.005 0.000 0.247 132 V C 2.415 178.479 176.094 -0.049 0.000 1.051 132 V CA 2.189 64.463 62.300 -0.043 0.000 1.036 132 V CB -0.880 30.934 31.823 -0.015 0.000 0.654 132 V HN 0.604 nan 8.190 nan 0.000 0.451 133 E N 0.148 120.368 120.200 0.034 0.000 2.118 133 E HA -0.215 4.138 4.350 0.005 0.000 0.195 133 E C 2.075 178.699 176.600 0.041 0.000 0.992 133 E CA 1.221 57.690 56.400 0.116 0.000 0.804 133 E CB -0.236 29.576 29.700 0.186 0.000 0.741 133 E HN 0.623 nan 8.360 nan 0.000 0.458 134 N N 0.462 119.158 118.700 -0.007 0.000 2.270 134 N HA -0.090 4.653 4.740 0.005 0.000 0.181 134 N C 1.812 177.222 175.510 -0.166 0.000 1.016 134 N CA 0.895 53.886 53.050 -0.099 0.000 0.870 134 N CB -0.013 38.423 38.487 -0.085 0.000 0.979 134 N HN 0.080 nan 8.380 nan 0.000 0.431 135 A N 1.693 124.426 122.820 -0.145 0.000 1.902 135 A HA -0.086 4.237 4.320 0.005 0.000 0.217 135 A C 2.366 179.750 177.584 -0.333 0.000 1.181 135 A CA 0.937 52.857 52.037 -0.196 0.000 0.623 135 A CB -0.699 18.179 19.000 -0.203 0.000 0.818 135 A HN 0.171 nan 8.150 nan 0.000 0.443 136 L N -0.883 120.102 121.223 -0.397 0.000 2.017 136 L HA -0.207 4.136 4.340 0.005 0.000 0.208 136 L C 2.600 178.926 176.870 -0.907 0.000 1.073 136 L CA 1.827 56.208 54.840 -0.767 0.000 0.745 136 L CB -0.506 41.138 42.059 -0.693 0.000 0.894 136 L HN 0.345 nan 8.230 nan 0.000 0.432 137 K N 0.166 120.353 120.400 -0.354 0.000 2.057 137 K HA -0.156 4.167 4.320 0.005 0.000 0.207 137 K C 2.258 178.749 176.600 -0.182 0.000 1.049 137 K CA 1.355 57.588 56.287 -0.089 0.000 0.931 137 K CB -0.310 32.193 32.500 0.005 0.000 0.714 137 K HN 0.289 nan 8.250 nan 0.000 0.440 138 A N 1.557 124.213 122.820 -0.273 0.000 1.908 138 A HA -0.182 4.141 4.320 0.005 0.000 0.218 138 A C 2.380 179.882 177.584 -0.137 0.000 1.181 138 A CA 2.047 53.942 52.037 -0.237 0.000 0.627 138 A CB -0.768 18.137 19.000 -0.159 0.000 0.818 138 A HN 0.354 nan 8.150 nan 0.000 0.445 139 A N -1.160 121.491 122.820 -0.283 0.000 1.898 139 A HA 0.089 4.412 4.320 0.005 0.000 0.216 139 A C 1.899 179.419 177.584 -0.107 0.000 1.181 139 A CA 1.477 53.354 52.037 -0.266 0.000 0.620 139 A CB -0.696 18.010 19.000 -0.490 0.000 0.819 139 A HN 0.426 nan 8.150 nan 0.000 0.442 140 F N 0.340 120.225 119.950 -0.109 0.000 2.102 140 F HA -0.136 4.393 4.527 0.004 0.000 0.298 140 F C 2.066 177.849 175.800 -0.028 0.000 1.105 140 F CA 1.336 59.273 58.000 -0.105 0.000 1.239 140 F CB -1.105 37.791 39.000 -0.172 0.000 0.991 140 F HN 0.428 nan 8.300 nan 0.000 0.474 141 D N -1.293 119.202 120.400 0.160 0.000 2.097 141 D HA -0.273 4.370 4.640 0.005 0.000 0.195 141 D C 2.181 178.548 176.300 0.111 0.000 0.989 141 D CA 1.375 55.427 54.000 0.086 0.000 0.827 141 D CB -0.413 40.394 40.800 0.011 0.000 0.966 141 D HN 0.294 nan 8.370 nan 0.000 0.456 142 W N 1.042 122.320 121.300 -0.037 0.000 2.335 142 W HA -0.186 4.477 4.660 0.004 0.000 0.311 142 W C 2.257 178.795 176.519 0.031 0.000 1.213 142 W CA 1.680 59.016 57.345 -0.015 0.000 1.274 142 W CB -0.208 29.220 29.460 -0.052 0.000 1.148 142 W HN -0.145 nan 8.180 nan 0.000 0.498 143 K N 0.348 120.945 120.400 0.329 0.000 2.025 143 K HA -0.172 4.151 4.320 0.005 0.000 0.207 143 K C 2.379 179.006 176.600 0.046 0.000 1.049 143 K CA 2.074 58.480 56.287 0.198 0.000 0.933 143 K CB -1.026 31.633 32.500 0.265 0.000 0.714 143 K HN 0.102 nan 8.250 nan 0.000 0.438 144 S N 0.114 115.847 115.700 0.055 0.000 2.359 144 S HA -0.155 4.318 4.470 0.005 0.000 0.224 144 S C 1.952 176.528 174.600 -0.040 0.000 1.035 144 S CA 1.415 59.624 58.200 0.015 0.000 1.018 144 S CB -0.203 63.010 63.200 0.021 0.000 0.876 144 S HN 0.409 nan 8.310 nan 0.000 0.448 145 R N -0.445 120.009 120.500 -0.076 0.000 2.092 145 R HA -0.025 4.318 4.340 0.005 0.000 0.231 145 R C 2.558 178.749 176.300 -0.181 0.000 1.119 145 R CA 1.315 57.341 56.100 -0.122 0.000 0.970 145 R CB -0.674 29.551 30.300 -0.124 0.000 0.864 145 R HN 0.593 nan 8.270 nan 0.000 0.440 146 H N 1.328 120.155 119.070 -0.404 0.000 2.326 146 H HA -0.051 4.508 4.556 0.005 0.000 0.301 146 H C 1.401 176.637 175.328 -0.154 0.000 1.081 146 H CA 1.457 57.241 56.048 -0.441 0.000 1.334 146 H CB 0.196 29.360 29.762 -0.997 0.000 1.385 146 H HN 0.106 nan 8.280 nan 0.000 0.504 147 N N 1.070 119.738 118.700 -0.054 0.000 2.018 147 N HA -0.212 4.531 4.740 0.005 0.000 0.196 147 N C 2.121 177.582 175.510 -0.082 0.000 1.043 147 N CA 1.437 54.453 53.050 -0.058 0.000 0.856 147 N CB -0.776 37.699 38.487 -0.019 0.000 1.042 147 N HN 0.537 nan 8.380 nan 0.000 0.423 148 Q N 0.094 119.845 119.800 -0.083 0.000 2.152 148 Q HA -0.094 4.249 4.340 0.005 0.000 0.206 148 Q C 1.615 177.542 176.000 -0.122 0.000 0.985 148 Q CA 1.825 57.575 55.803 -0.089 0.000 0.863 148 Q CB -0.127 28.563 28.738 -0.081 0.000 0.904 148 Q HN 0.426 nan 8.270 nan 0.000 0.422 149 A N -0.601 122.121 122.820 -0.164 0.000 2.119 149 A HA -0.101 4.222 4.320 0.005 0.000 0.217 149 A C 0.866 178.194 177.584 -0.427 0.000 1.153 149 A CA 0.783 52.655 52.037 -0.275 0.000 0.692 149 A CB -0.228 18.576 19.000 -0.327 0.000 0.799 149 A HN 0.495 nan 8.150 nan 0.000 0.458 150 H N -1.576 117.329 119.070 -0.276 0.000 2.486 150 H HA 0.298 4.857 4.556 0.005 0.000 0.284 150 H C 1.410 176.630 175.328 -0.180 0.000 1.103 150 H CA 0.282 56.187 56.048 -0.238 0.000 1.089 150 H CB 0.231 29.815 29.762 -0.297 0.000 1.603 150 H HN 0.581 nan 8.280 nan 0.000 0.557 151 G N 1.719 110.469 108.800 -0.084 0.000 2.162 151 G HA2 -0.290 3.673 3.960 0.005 0.000 0.260 151 G HA3 -0.290 3.673 3.960 0.005 0.000 0.260 151 G C 0.224 175.077 174.900 -0.078 0.000 0.976 151 G CA 0.160 45.214 45.100 -0.075 0.000 0.655 151 G HN 0.341 nan 8.290 nan 0.000 0.533 152 I N 0.992 121.501 120.570 -0.101 0.000 2.440 152 I HA 0.277 4.450 4.170 0.005 0.000 0.294 152 I C 0.574 176.651 176.117 -0.067 0.000 0.995 152 I CA -0.856 60.370 61.300 -0.123 0.000 1.306 152 I CB 1.024 38.871 38.000 -0.256 0.000 1.407 152 I HN 0.051 nan 8.210 nan 0.000 0.501 153 D N 8.563 128.941 120.400 -0.035 0.000 2.581 153 D HA -0.042 4.601 4.640 0.005 0.000 0.238 153 D C -1.453 174.842 176.300 -0.008 0.000 1.145 153 D CA -1.291 52.701 54.000 -0.013 0.000 0.866 153 D CB 0.881 41.687 40.800 0.009 0.000 1.151 153 D HN 0.251 nan 8.370 nan 0.000 0.500 154 P HA -0.037 nan 4.420 nan 0.000 0.234 154 P C 0.647 177.946 177.300 -0.001 0.000 1.167 154 P CA 0.425 63.517 63.100 -0.013 0.000 0.763 154 P CB 0.159 31.845 31.700 -0.024 0.000 0.835 155 A N -0.464 122.358 122.820 0.004 0.000 2.167 155 A HA 0.076 4.399 4.320 0.005 0.000 0.214 155 A C 1.235 178.830 177.584 0.018 0.000 1.151 155 A CA 0.310 52.352 52.037 0.008 0.000 0.735 155 A CB -0.761 18.246 19.000 0.011 0.000 0.802 155 A HN 0.177 nan 8.150 nan 0.000 0.467 156 L N -0.791 120.452 121.223 0.034 0.000 2.334 156 L HA 0.569 4.912 4.340 0.005 0.000 0.277 156 L C 0.943 177.853 176.870 0.066 0.000 1.075 156 L CA 0.376 55.252 54.840 0.060 0.000 0.804 156 L CB 1.283 43.401 42.059 0.098 0.000 1.174 156 L HN 0.366 nan 8.230 nan 0.000 0.438 157 G N 0.536 109.379 108.800 0.070 0.000 2.462 157 G HA2 -0.154 3.809 3.960 0.005 0.000 0.124 157 G HA3 -0.154 3.809 3.960 0.005 0.000 0.124 157 G C 0.171 175.114 174.900 0.071 0.000 1.062 157 G CA -0.037 45.119 45.100 0.095 0.000 0.764 157 G HN 0.743 nan 8.290 nan 0.000 0.485 158 T N -3.273 111.268 114.554 -0.022 0.000 3.043 158 T HA 0.457 4.810 4.350 0.005 0.000 0.272 158 T C 0.524 175.061 174.700 -0.273 0.000 0.990 158 T CA 0.190 62.151 62.100 -0.231 0.000 0.897 158 T CB 0.519 69.263 68.868 -0.207 0.000 1.111 158 T HN 0.483 nan 8.240 nan 0.000 0.529 159 Q N 0.686 120.357 119.800 -0.215 0.000 2.297 159 Q HA 0.724 5.067 4.340 0.005 0.000 0.268 159 Q C -1.429 174.166 176.000 -0.675 0.000 1.045 159 Q CA -1.123 54.335 55.803 -0.576 0.000 0.861 159 Q CB 2.993 31.635 28.738 -0.160 0.000 1.344 159 Q HN 0.130 nan 8.270 nan 0.000 0.452 160 V N 2.326 121.632 119.914 -1.014 0.000 2.443 160 V HA 0.231 4.354 4.120 0.005 0.000 0.293 160 V C -0.780 175.229 176.094 -0.142 0.000 1.021 160 V CA -0.745 61.181 62.300 -0.624 0.000 0.848 160 V CB 1.453 32.741 31.823 -0.892 0.000 0.998 160 V HN 0.577 nan 8.190 nan 0.000 0.424 161 L N 6.405 127.588 121.223 -0.067 0.000 2.380 161 L HA 0.640 4.983 4.340 0.005 0.000 0.273 161 L C -0.069 176.983 176.870 0.303 0.000 1.138 161 L CA 0.803 55.698 54.840 0.092 0.000 0.832 161 L CB 0.190 42.223 42.059 -0.043 0.000 1.124 161 L HN 0.950 nan 8.230 nan 0.000 0.454 162 H N 2.252 121.435 119.070 0.190 0.000 2.948 162 H HA 0.655 5.214 4.556 0.006 0.000 0.315 162 H C -1.537 173.965 175.328 0.290 0.000 1.360 162 H CA -1.311 54.845 56.048 0.180 0.000 1.125 162 H CB 0.616 30.453 29.762 0.125 0.000 1.844 162 H HN 0.476 nan 8.280 nan 0.000 0.529 163 L N 1.156 122.562 121.223 0.306 0.000 2.344 163 L HA 0.521 4.864 4.340 0.005 0.000 0.272 163 L C 0.469 177.471 176.870 0.219 0.000 1.035 163 L CA -1.102 53.893 54.840 0.259 0.000 0.807 163 L CB 1.464 43.732 42.059 0.347 0.000 1.237 163 L HN 0.518 nan 8.230 nan 0.000 0.442 164 R N 0.716 121.321 120.500 0.175 0.000 2.590 164 R HA 0.225 4.568 4.340 0.005 0.000 0.274 164 R C 0.915 177.349 176.300 0.222 0.000 1.061 164 R CA 0.795 57.003 56.100 0.180 0.000 1.081 164 R CB 0.307 30.696 30.300 0.148 0.000 0.984 164 R HN 0.970 nan 8.270 nan 0.000 0.448 165 G N 0.748 109.663 108.800 0.192 0.000 2.148 165 G HA2 -0.317 3.646 3.960 0.005 0.000 0.254 165 G HA3 -0.317 3.646 3.960 0.005 0.000 0.254 165 G C 0.169 175.173 174.900 0.172 0.000 0.981 165 G CA 0.159 45.358 45.100 0.166 0.000 0.670 165 G HN 0.851 nan 8.290 nan 0.000 0.528 166 A N -0.448 122.487 122.820 0.193 0.000 2.371 166 A HA 0.714 5.037 4.320 0.005 0.000 0.257 166 A C -0.429 177.179 177.584 0.041 0.000 1.089 166 A CA 0.067 52.161 52.037 0.095 0.000 0.794 166 A CB 0.633 19.736 19.000 0.172 0.000 1.029 166 A HN 1.403 nan 8.150 nan 0.000 0.488 167 F N 2.298 122.082 119.950 -0.277 0.000 2.496 167 F HA 0.491 5.021 4.527 0.005 0.000 0.341 167 F C 0.278 175.870 175.800 -0.346 0.000 1.134 167 F CA -0.468 57.415 58.000 -0.195 0.000 0.968 167 F CB 1.292 40.254 39.000 -0.064 0.000 1.205 167 F HN 0.696 nan 8.300 nan 0.000 0.436 168 H N 3.892 122.713 119.070 -0.416 0.000 3.058 168 H HA 0.476 5.035 4.556 0.005 0.000 0.266 168 H C 0.853 175.963 175.328 -0.363 0.000 1.135 168 H CA 0.435 56.341 56.048 -0.236 0.000 1.174 168 H CB 0.848 30.550 29.762 -0.101 0.000 1.581 168 H HN 0.815 nan 8.280 nan 0.000 0.553 169 G N 0.824 109.141 108.800 -0.806 0.000 2.331 169 G HA2 -0.098 3.865 3.960 0.005 0.000 0.402 169 G HA3 -0.098 3.865 3.960 0.005 0.000 0.402 169 G C -0.358 174.341 174.900 -0.335 0.000 1.275 169 G CA -0.933 43.889 45.100 -0.463 0.000 1.003 169 G HN 0.191 nan 8.290 nan 0.000 0.500 170 R N -0.075 120.357 120.500 -0.113 0.000 2.629 170 R HA 0.385 4.728 4.340 0.005 0.000 0.386 170 R C 1.115 177.361 176.300 -0.090 0.000 1.071 170 R CA 0.455 56.511 56.100 -0.073 0.000 1.104 170 R CB 0.786 31.085 30.300 -0.003 0.000 1.370 170 R HN 0.743 nan 8.270 nan 0.000 0.574 171 S N -1.665 114.000 115.700 -0.057 0.000 2.713 171 S HA 0.351 4.824 4.470 0.005 0.000 0.277 171 S C 1.524 176.097 174.600 -0.045 0.000 1.168 171 S CA -0.291 57.876 58.200 -0.056 0.000 0.994 171 S CB 1.488 64.677 63.200 -0.017 0.000 1.054 171 S HN 0.142 nan 8.310 nan 0.000 0.555 172 G N 0.018 108.769 108.800 -0.080 0.000 2.513 172 G HA2 -0.211 3.752 3.960 0.005 0.000 0.219 172 G HA3 -0.211 3.752 3.960 0.005 0.000 0.219 172 G C 0.967 175.914 174.900 0.079 0.000 1.160 172 G CA 1.108 46.157 45.100 -0.084 0.000 0.767 172 G HN 0.724 nan 8.290 nan 0.000 0.571 173 Y N 1.225 121.619 120.300 0.157 0.000 2.314 173 Y HA 0.022 4.575 4.550 0.005 0.000 0.294 173 Y C 3.274 179.301 175.900 0.211 0.000 1.119 173 Y CA 1.133 59.393 58.100 0.265 0.000 1.179 173 Y CB -0.876 37.779 38.460 0.325 0.000 1.025 173 Y HN 0.324 nan 8.280 nan 0.000 0.541 174 T N -2.573 112.135 114.554 0.257 0.000 3.023 174 T HA -0.069 4.284 4.350 0.005 0.000 0.266 174 T C 1.829 176.569 174.700 0.067 0.000 1.093 174 T CA 0.532 62.712 62.100 0.134 0.000 1.129 174 T CB -0.475 68.422 68.868 0.048 0.000 0.899 174 T HN 0.008 nan 8.240 nan 0.000 0.491 175 L N 1.859 123.117 121.223 0.059 0.000 2.265 175 L HA 0.117 4.460 4.340 0.005 0.000 0.215 175 L C 2.540 179.453 176.870 0.072 0.000 1.117 175 L CA 1.035 55.904 54.840 0.048 0.000 0.782 175 L CB -1.283 40.796 42.059 0.033 0.000 0.914 175 L HN 0.310 nan 8.230 nan 0.000 0.441 176 S N -1.275 114.474 115.700 0.083 0.000 2.562 176 S HA 0.120 4.593 4.470 0.005 0.000 0.221 176 S C 1.763 176.389 174.600 0.044 0.000 0.975 176 S CA 0.333 58.555 58.200 0.038 0.000 0.918 176 S CB 0.255 63.377 63.200 -0.131 0.000 0.772 176 S HN 0.344 nan 8.310 nan 0.000 0.531 177 L N -0.092 121.150 121.223 0.032 0.000 2.433 177 L HA 0.158 4.501 4.340 0.005 0.000 0.200 177 L C 0.596 177.549 176.870 0.138 0.000 1.059 177 L CA 0.327 55.102 54.840 -0.108 0.000 0.835 177 L CB -0.672 41.388 42.059 0.002 0.000 1.076 177 L HN 0.022 nan 8.230 nan 0.000 0.481 178 T N 3.684 118.290 114.554 0.087 0.000 2.867 178 T HA 0.069 4.422 4.350 0.005 0.000 0.297 178 T C 0.123 174.905 174.700 0.137 0.000 0.989 178 T CA 0.122 62.248 62.100 0.044 0.000 1.159 178 T CB -0.246 68.541 68.868 -0.135 0.000 0.928 178 T HN 0.355 nan 8.240 nan 0.000 0.538 179 N N 2.007 120.813 118.700 0.177 0.000 2.710 179 N HA 0.129 4.872 4.740 0.005 0.000 0.244 179 N C 0.116 175.725 175.510 0.165 0.000 1.321 179 N CA -0.614 52.541 53.050 0.175 0.000 0.758 179 N CB 1.127 39.729 38.487 0.192 0.000 1.284 179 N HN 0.600 nan 8.380 nan 0.000 0.530 180 T N -1.396 113.260 114.554 0.170 0.000 3.257 180 T HA 0.289 4.642 4.350 0.005 0.000 0.176 180 T C 0.183 174.948 174.700 0.108 0.000 0.892 180 T CA 0.175 62.360 62.100 0.141 0.000 1.147 180 T CB 0.173 69.138 68.868 0.163 0.000 1.840 180 T HN 0.002 nan 8.240 nan 0.000 0.375 181 K N 2.768 123.234 120.400 0.110 0.000 2.276 181 K HA 0.358 4.681 4.320 0.005 0.000 0.283 181 K C -2.056 174.598 176.600 0.089 0.000 1.044 181 K CA -2.469 53.867 56.287 0.082 0.000 0.944 181 K CB 1.037 33.579 32.500 0.070 0.000 1.012 181 K HN 0.173 nan 8.250 nan 0.000 0.472 182 P HA -0.111 nan 4.420 nan 0.000 0.218 182 P C 0.874 178.199 177.300 0.042 0.000 1.148 182 P CA 1.191 64.319 63.100 0.047 0.000 0.822 182 P CB 0.212 31.925 31.700 0.023 0.000 0.784 183 T N -0.265 114.317 114.554 0.047 0.000 2.737 183 T HA -0.166 4.187 4.350 0.005 0.000 0.269 183 T C 1.689 176.459 174.700 0.116 0.000 1.040 183 T CA 1.163 63.295 62.100 0.053 0.000 1.142 183 T CB -0.859 68.041 68.868 0.053 0.000 0.861 183 T HN 0.153 nan 8.240 nan 0.000 0.456 184 I N 1.401 122.065 120.570 0.156 0.000 2.315 184 I HA -0.120 4.053 4.170 0.005 0.000 0.248 184 I C 2.589 178.900 176.117 0.323 0.000 1.117 184 I CA 1.509 62.949 61.300 0.233 0.000 1.404 184 I CB -0.416 37.727 38.000 0.239 0.000 1.071 184 I HN 0.404 nan 8.210 nan 0.000 0.419 185 T N -2.272 112.419 114.554 0.228 0.000 2.975 185 T HA 0.431 4.784 4.350 0.005 0.000 0.257 185 T C 0.805 175.530 174.700 0.041 0.000 1.003 185 T CA -0.069 62.185 62.100 0.257 0.000 0.932 185 T CB -0.011 68.954 68.868 0.162 0.000 1.087 185 T HN 0.142 nan 8.240 nan 0.000 0.512 186 A N 2.084 124.823 122.820 -0.135 0.000 2.511 186 A HA 0.538 4.861 4.320 0.005 0.000 0.242 186 A C 1.000 178.214 177.584 -0.617 0.000 1.069 186 A CA -0.104 51.774 52.037 -0.264 0.000 0.763 186 A CB -0.358 18.533 19.000 -0.181 0.000 1.001 186 A HN 0.560 nan 8.150 nan 0.000 0.498 187 R N -1.087 119.165 120.500 -0.414 0.000 3.954 187 R HA -0.180 4.163 4.340 0.005 0.000 0.422 187 R C -1.224 174.837 176.300 -0.397 0.000 1.091 187 R CA 1.352 57.205 56.100 -0.411 0.000 1.168 187 R CB -2.332 27.721 30.300 -0.413 0.000 1.752 187 R HN 0.527 nan 8.270 nan 0.000 0.547 188 F N 2.183 122.111 119.950 -0.038 0.000 2.420 188 F HA 0.408 4.938 4.527 0.005 0.000 0.342 188 F C -1.490 174.258 175.800 -0.086 0.000 1.113 188 F CA -3.258 54.709 58.000 -0.055 0.000 1.059 188 F CB 0.303 39.278 39.000 -0.041 0.000 1.128 188 F HN -0.241 nan 8.300 nan 0.000 0.475 189 P HA 0.156 nan 4.420 nan 0.000 0.268 189 P C -0.940 176.266 177.300 -0.157 0.000 1.204 189 P CA -0.145 62.906 63.100 -0.081 0.000 0.768 189 P CB 0.850 32.473 31.700 -0.129 0.000 0.842 190 K N 1.884 122.150 120.400 -0.224 0.000 2.443 190 K HA 0.509 4.832 4.320 0.005 0.000 0.251 190 K C -0.402 175.920 176.600 -0.463 0.000 0.972 190 K CA -0.734 55.390 56.287 -0.271 0.000 0.833 190 K CB 1.377 33.808 32.500 -0.115 0.000 1.317 190 K HN 0.215 nan 8.250 nan 0.000 0.441 191 F N 0.839 120.486 119.950 -0.505 0.000 2.382 191 F HA 0.071 4.601 4.527 0.004 0.000 0.331 191 F C 0.849 176.320 175.800 -0.549 0.000 1.121 191 F CA -0.296 57.286 58.000 -0.697 0.000 1.183 191 F CB 0.610 38.701 39.000 -1.515 0.000 1.207 191 F HN 0.488 nan 8.300 nan 0.000 0.555 192 D N 2.716 123.040 120.400 -0.127 0.000 2.483 192 D HA 0.091 4.734 4.640 0.005 0.000 0.220 192 D C -1.265 175.150 176.300 0.192 0.000 1.173 192 D CA -0.111 53.903 54.000 0.023 0.000 0.964 192 D CB -0.002 40.828 40.800 0.050 0.000 1.046 192 D HN 0.148 nan 8.370 nan 0.000 0.517 193 W N 4.174 125.585 121.300 0.184 0.000 2.570 193 W HA 0.381 5.043 4.660 0.004 0.000 0.337 193 W C -2.078 174.559 176.519 0.198 0.000 1.067 193 W CA -3.136 54.315 57.345 0.176 0.000 1.229 193 W CB 0.727 30.291 29.460 0.173 0.000 1.355 193 W HN 0.263 nan 8.180 nan 0.000 0.555 194 P HA 0.178 nan 4.420 nan 0.000 0.276 194 P C -0.494 176.779 177.300 -0.045 0.000 1.235 194 P CA -0.080 63.077 63.100 0.093 0.000 0.772 194 P CB 1.128 32.806 31.700 -0.038 0.000 0.871 195 R N 3.739 124.151 120.500 -0.147 0.000 2.534 195 R HA 0.642 4.985 4.340 0.005 0.000 0.301 195 R C -0.208 176.008 176.300 -0.140 0.000 0.961 195 R CA -0.878 55.001 56.100 -0.368 0.000 0.871 195 R CB 0.906 31.042 30.300 -0.274 0.000 1.170 195 R HN 0.558 nan 8.270 nan 0.000 0.446 196 I N -0.655 119.862 120.570 -0.089 0.000 2.957 196 I HA 0.526 4.699 4.170 0.005 0.000 0.310 196 I C -0.736 175.405 176.117 0.040 0.000 1.063 196 I CA -1.233 60.062 61.300 -0.008 0.000 1.033 196 I CB 1.945 39.950 38.000 0.009 0.000 1.230 196 I HN 0.381 nan 8.210 nan 0.000 0.447 197 D N 2.943 123.364 120.400 0.034 0.000 2.443 197 D HA 0.309 4.952 4.640 0.005 0.000 0.239 197 D C -0.074 176.257 176.300 0.052 0.000 1.136 197 D CA 0.345 54.372 54.000 0.045 0.000 0.879 197 D CB 1.411 42.215 40.800 0.007 0.000 1.195 197 D HN 0.759 nan 8.370 nan 0.000 0.443 198 A N 3.370 126.269 122.820 0.131 0.000 2.260 198 A HA 0.408 4.731 4.320 0.005 0.000 0.312 198 A C -2.068 175.608 177.584 0.155 0.000 1.321 198 A CA -1.272 50.909 52.037 0.240 0.000 0.928 198 A CB 0.541 19.866 19.000 0.541 0.000 1.158 198 A HN 0.266 nan 8.150 nan 0.000 0.542 199 P HA 0.173 nan 4.420 nan 0.000 0.214 199 P C -0.788 176.470 177.300 -0.070 0.000 1.826 199 P CA -0.113 62.848 63.100 -0.232 0.000 0.977 199 P CB -1.013 30.425 31.700 -0.436 0.000 1.930 200 Y N -1.092 119.197 120.300 -0.018 0.000 2.326 200 Y HA 0.413 4.967 4.550 0.006 0.000 0.333 200 Y C 0.811 176.629 175.900 -0.135 0.000 1.240 200 Y CA -1.598 56.331 58.100 -0.286 0.000 1.365 200 Y CB 0.072 38.212 38.460 -0.533 0.000 1.289 200 Y HN -0.119 nan 8.280 nan 0.000 0.548 201 M N 5.108 124.737 119.600 0.048 0.000 2.252 201 M HA 0.172 4.655 4.480 0.005 0.000 0.348 201 M C 0.002 176.368 176.300 0.111 0.000 1.334 201 M CA 0.727 56.053 55.300 0.044 0.000 1.071 201 M CB 0.300 32.931 32.600 0.052 0.000 1.763 201 M HN 0.831 nan 8.290 nan 0.000 0.452 202 R N 4.035 124.553 120.500 0.030 0.000 2.837 202 R HA 0.731 5.074 4.340 0.005 0.000 0.271 202 R C -3.053 173.265 176.300 0.029 0.000 0.993 202 R CA -1.962 54.175 56.100 0.063 0.000 0.931 202 R CB 0.629 30.952 30.300 0.038 0.000 1.206 202 R HN 0.309 nan 8.270 nan 0.000 0.474 203 P HA 0.063 nan 4.420 nan 0.000 0.269 203 P C 0.345 177.653 177.300 0.014 0.000 1.209 203 P CA 0.721 63.836 63.100 0.024 0.000 0.776 203 P CB 0.490 32.210 31.700 0.033 0.000 0.876 204 G N 0.867 109.672 108.800 0.008 0.000 2.246 204 G HA2 -0.194 3.769 3.960 0.005 0.000 0.273 204 G HA3 -0.194 3.769 3.960 0.005 0.000 0.273 204 G C -0.554 174.345 174.900 -0.002 0.000 1.055 204 G CA -0.260 44.842 45.100 0.004 0.000 0.851 204 G HN 0.471 nan 8.290 nan 0.000 0.500 205 L N 1.750 122.970 121.223 -0.005 0.000 2.372 205 L HA 0.441 4.784 4.340 0.005 0.000 0.274 205 L C 0.272 177.138 176.870 -0.005 0.000 0.988 205 L CA -1.023 53.810 54.840 -0.011 0.000 0.833 205 L CB 1.530 43.574 42.059 -0.025 0.000 1.236 205 L HN 0.364 nan 8.230 nan 0.000 0.410 206 D N 1.584 121.982 120.400 -0.003 0.000 2.398 206 D HA 0.031 4.674 4.640 0.005 0.000 0.247 206 D C 0.720 177.022 176.300 0.004 0.000 1.227 206 D CA -0.427 53.574 54.000 0.002 0.000 0.980 206 D CB 1.107 41.908 40.800 0.002 0.000 1.106 206 D HN 0.427 nan 8.370 nan 0.000 0.493 207 E N -0.066 120.139 120.200 0.009 0.000 2.065 207 E HA -0.172 4.181 4.350 0.005 0.000 0.201 207 E C -0.937 175.670 176.600 0.012 0.000 1.016 207 E CA 2.089 58.498 56.400 0.015 0.000 0.818 207 E CB -1.138 28.573 29.700 0.018 0.000 0.749 207 E HN 0.427 nan 8.360 nan 0.000 0.453 208 P HA -0.156 nan 4.420 nan 0.000 0.216 208 P C 0.845 178.146 177.300 0.001 0.000 1.150 208 P CA 1.991 65.095 63.100 0.007 0.000 0.837 208 P CB -0.064 31.639 31.700 0.005 0.000 0.786 209 A N -1.014 121.804 122.820 -0.004 0.000 1.902 209 A HA -0.184 4.139 4.320 0.005 0.000 0.217 209 A C 2.143 179.714 177.584 -0.021 0.000 1.181 209 A CA 1.749 53.778 52.037 -0.013 0.000 0.623 209 A CB -1.360 17.631 19.000 -0.016 0.000 0.818 209 A HN 0.029 nan 8.150 nan 0.000 0.443 210 M N -0.322 119.269 119.600 -0.015 0.000 2.132 210 M HA -0.068 4.415 4.480 0.005 0.000 0.263 210 M C 2.500 178.796 176.300 -0.007 0.000 1.065 210 M CA 1.444 56.733 55.300 -0.018 0.000 1.122 210 M CB -1.569 31.031 32.600 0.001 0.000 1.365 210 M HN 0.482 nan 8.290 nan 0.000 0.411 211 A N 0.043 122.869 122.820 0.009 0.000 1.908 211 A HA -0.057 4.266 4.320 0.005 0.000 0.218 211 A C 2.407 179.997 177.584 0.011 0.000 1.181 211 A CA 2.262 54.311 52.037 0.020 0.000 0.627 211 A CB -0.973 18.041 19.000 0.023 0.000 0.818 211 A HN 0.484 nan 8.150 nan 0.000 0.445 212 A N -0.883 121.937 122.820 -0.001 0.000 1.933 212 A HA -0.020 4.303 4.320 0.005 0.000 0.218 212 A C 2.111 179.683 177.584 -0.020 0.000 1.175 212 A CA 1.725 53.758 52.037 -0.007 0.000 0.628 212 A CB -0.538 18.455 19.000 -0.011 0.000 0.814 212 A HN 0.496 nan 8.150 nan 0.000 0.444 213 L N 0.025 121.225 121.223 -0.039 0.000 2.027 213 L HA -0.130 4.213 4.340 0.005 0.000 0.206 213 L C 2.324 179.148 176.870 -0.075 0.000 1.074 213 L CA 2.273 57.070 54.840 -0.071 0.000 0.745 213 L CB -0.686 41.308 42.059 -0.109 0.000 0.898 213 L HN 0.521 nan 8.230 nan 0.000 0.433 214 E N -0.803 119.364 120.200 -0.055 0.000 2.051 214 E HA -0.233 4.120 4.350 0.005 0.000 0.192 214 E C 2.182 178.814 176.600 0.054 0.000 0.991 214 E CA 1.161 57.552 56.400 -0.016 0.000 0.799 214 E CB -0.356 29.388 29.700 0.074 0.000 0.748 214 E HN 0.584 nan 8.360 nan 0.000 0.449 215 A N 1.409 124.253 122.820 0.040 0.000 1.940 215 A HA -0.283 4.040 4.320 0.005 0.000 0.219 215 A C 2.093 179.696 177.584 0.031 0.000 1.176 215 A CA 1.922 53.984 52.037 0.042 0.000 0.631 215 A CB -0.445 18.571 19.000 0.027 0.000 0.814 215 A HN 0.186 nan 8.150 nan 0.000 0.446 216 E N 0.256 120.462 120.200 0.010 0.000 2.072 216 E HA -0.008 4.345 4.350 0.005 0.000 0.191 216 E C 1.974 178.579 176.600 0.008 0.000 0.985 216 E CA 1.570 57.971 56.400 0.002 0.000 0.801 216 E CB -0.500 29.191 29.700 -0.015 0.000 0.750 216 E HN 0.449 nan 8.360 nan 0.000 0.452 217 A N 0.428 123.252 122.820 0.006 0.000 1.898 217 A HA -0.101 4.222 4.320 0.005 0.000 0.216 217 A C 2.058 179.693 177.584 0.085 0.000 1.181 217 A CA 1.292 53.349 52.037 0.032 0.000 0.620 217 A CB -0.657 18.331 19.000 -0.020 0.000 0.819 217 A HN 0.335 nan 8.150 nan 0.000 0.442 218 L N -0.136 121.158 121.223 0.118 0.000 2.042 218 L HA -0.141 4.202 4.340 0.005 0.000 0.210 218 L C 2.515 179.413 176.870 0.047 0.000 1.076 218 L CA 1.941 56.831 54.840 0.084 0.000 0.749 218 L CB -1.133 40.977 42.059 0.085 0.000 0.893 218 L HN 0.469 nan 8.230 nan 0.000 0.432 219 R N -0.659 119.864 120.500 0.038 0.000 2.073 219 R HA -0.192 4.151 4.340 0.005 0.000 0.234 219 R C 2.220 178.526 176.300 0.010 0.000 1.134 219 R CA 1.647 57.763 56.100 0.026 0.000 0.952 219 R CB -0.068 30.244 30.300 0.019 0.000 0.850 219 R HN 0.501 nan 8.270 nan 0.000 0.433 220 Q N -0.484 119.317 119.800 0.001 0.000 2.084 220 Q HA -0.138 4.205 4.340 0.005 0.000 0.202 220 Q C 2.132 178.098 176.000 -0.057 0.000 0.978 220 Q CA 1.652 57.442 55.803 -0.022 0.000 0.844 220 Q CB -0.143 28.585 28.738 -0.017 0.000 0.898 220 Q HN 0.400 nan 8.270 nan 0.000 0.426 221 A N 1.489 124.279 122.820 -0.051 0.000 1.858 221 A HA -0.251 4.072 4.320 0.005 0.000 0.216 221 A C 2.063 179.610 177.584 -0.063 0.000 1.190 221 A CA 1.723 53.694 52.037 -0.110 0.000 0.617 221 A CB -0.615 18.332 19.000 -0.088 0.000 0.827 221 A HN 0.276 nan 8.150 nan 0.000 0.443 222 R N -0.326 120.200 120.500 0.043 0.000 2.083 222 R HA -0.130 4.213 4.340 0.005 0.000 0.237 222 R C 2.269 178.553 176.300 -0.027 0.000 1.137 222 R CA 1.696 57.843 56.100 0.078 0.000 0.951 222 R CB -0.503 29.866 30.300 0.116 0.000 0.851 222 R HN 0.425 nan 8.270 nan 0.000 0.434 223 A N 0.690 123.490 122.820 -0.034 0.000 1.908 223 A HA -0.169 4.154 4.320 0.005 0.000 0.218 223 A C 2.398 179.916 177.584 -0.109 0.000 1.181 223 A CA 1.902 53.908 52.037 -0.051 0.000 0.627 223 A CB -0.945 18.035 19.000 -0.033 0.000 0.818 223 A HN 0.589 nan 8.150 nan 0.000 0.445 224 A N -1.173 121.540 122.820 -0.177 0.000 1.877 224 A HA 0.001 4.324 4.320 0.005 0.000 0.216 224 A C 1.936 179.315 177.584 -0.341 0.000 1.186 224 A CA 1.586 53.465 52.037 -0.263 0.000 0.620 224 A CB -0.769 18.019 19.000 -0.353 0.000 0.822 224 A HN 0.450 nan 8.150 nan 0.000 0.443 225 F N 0.220 119.924 119.950 -0.410 0.000 2.171 225 F HA -0.126 4.403 4.527 0.003 0.000 0.300 225 F C 2.456 177.914 175.800 -0.570 0.000 1.090 225 F CA 1.818 59.401 58.000 -0.694 0.000 1.293 225 F CB -0.422 37.640 39.000 -1.563 0.000 1.013 225 F HN 0.326 nan 8.300 nan 0.000 0.486 226 E N -0.889 119.173 120.200 -0.230 0.000 2.158 226 E HA -0.115 4.238 4.350 0.005 0.000 0.191 226 E C 2.033 178.604 176.600 -0.049 0.000 0.982 226 E CA 1.546 57.902 56.400 -0.072 0.000 0.823 226 E CB -0.172 29.537 29.700 0.015 0.000 0.766 226 E HN 0.412 nan 8.360 nan 0.000 0.468 227 T N -1.411 113.103 114.554 -0.065 0.000 3.081 227 T HA 0.116 4.469 4.350 0.005 0.000 0.255 227 T C 1.098 175.776 174.700 -0.037 0.000 1.113 227 T CA 0.006 62.083 62.100 -0.039 0.000 1.082 227 T CB 0.092 68.940 68.868 -0.034 0.000 0.939 227 T HN -0.087 nan 8.240 nan 0.000 0.506 228 R N 2.080 122.544 120.500 -0.061 0.000 2.835 228 R HA 0.302 4.645 4.340 0.005 0.000 0.290 228 R C -2.938 173.337 176.300 -0.042 0.000 1.410 228 R CA -1.770 54.307 56.100 -0.038 0.000 1.590 228 R CB 0.836 31.109 30.300 -0.045 0.000 1.288 228 R HN 0.299 nan 8.270 nan 0.000 0.637 229 P HA -0.073 nan 4.420 nan 0.000 0.267 229 P C -0.296 176.915 177.300 -0.147 0.000 1.205 229 P CA 0.502 63.477 63.100 -0.209 0.000 0.765 229 P CB 0.450 32.012 31.700 -0.230 0.000 0.828 230 H N 0.036 119.186 119.070 0.133 0.000 3.179 230 H HA -0.193 4.367 4.556 0.006 0.000 0.250 230 H C 0.506 175.895 175.328 0.100 0.000 1.142 230 H CA 1.326 57.447 56.048 0.121 0.000 1.165 230 H CB -2.051 27.766 29.762 0.091 0.000 1.253 230 H HN 0.467 nan 8.280 nan 0.000 0.325 231 D N 0.305 120.789 120.400 0.141 0.000 2.417 231 D HA 0.222 4.865 4.640 0.005 0.000 0.207 231 D C 0.791 177.124 176.300 0.055 0.000 1.075 231 D CA 0.040 54.096 54.000 0.092 0.000 0.851 231 D CB 0.507 41.344 40.800 0.063 0.000 0.976 231 D HN 0.377 nan 8.370 nan 0.000 0.505 232 I N 1.213 121.825 120.570 0.069 0.000 2.301 232 I HA 0.242 4.415 4.170 0.005 0.000 0.292 232 I C 1.264 177.446 176.117 0.109 0.000 1.046 232 I CA -0.453 60.859 61.300 0.020 0.000 1.282 232 I CB 1.826 39.769 38.000 -0.096 0.000 1.409 232 I HN -0.114 nan 8.210 nan 0.000 0.484 233 A N 6.041 128.877 122.820 0.027 0.000 1.975 233 A HA 0.076 4.399 4.320 0.005 0.000 0.215 233 A C 0.798 178.355 177.584 -0.045 0.000 1.170 233 A CA 0.780 52.844 52.037 0.045 0.000 0.656 233 A CB -0.183 18.839 19.000 0.038 0.000 0.821 233 A HN 0.838 nan 8.150 nan 0.000 0.449 234 C N -4.834 114.398 119.300 -0.113 0.000 3.312 234 C HA 0.715 5.178 4.460 0.005 0.000 0.332 234 C C -1.105 173.857 174.990 -0.047 0.000 1.340 234 C CA -1.444 57.489 59.018 -0.140 0.000 1.265 234 C CB 0.399 27.943 27.740 -0.328 0.000 1.563 234 C HN 0.532 nan 8.230 nan 0.000 0.471 235 F N 2.846 122.694 119.950 -0.171 0.000 2.444 235 F HA 0.732 5.263 4.527 0.007 0.000 0.342 235 F C -0.121 175.552 175.800 -0.212 0.000 1.121 235 F CA -0.835 57.078 58.000 -0.146 0.000 0.997 235 F CB 1.631 40.591 39.000 -0.067 0.000 1.130 235 F HN 0.971 nan 8.300 nan 0.000 0.454 236 V N 3.300 122.728 119.914 -0.810 0.000 2.628 236 V HA 1.022 5.145 4.120 0.005 0.000 0.306 236 V C -0.861 174.737 176.094 -0.827 0.000 1.045 236 V CA -0.369 61.470 62.300 -0.769 0.000 0.905 236 V CB 0.768 32.224 31.823 -0.612 0.000 0.997 236 V HN 1.323 nan 8.190 nan 0.000 0.436 237 A N 3.035 125.578 122.820 -0.463 0.000 2.594 237 A HA 0.749 5.072 4.320 0.005 0.000 0.295 237 A C -0.746 177.019 177.584 0.301 0.000 1.071 237 A CA -0.821 51.213 52.037 -0.006 0.000 0.685 237 A CB 1.441 20.474 19.000 0.055 0.000 1.285 237 A HN 0.935 nan 8.150 nan 0.000 0.405 238 E N 1.936 122.372 120.200 0.394 0.000 2.316 238 E HA 0.283 4.636 4.350 0.005 0.000 0.275 238 E C -1.755 175.044 176.600 0.333 0.000 1.029 238 E CA -1.606 54.988 56.400 0.323 0.000 0.871 238 E CB 1.052 30.915 29.700 0.272 0.000 1.022 238 E HN 0.364 nan 8.360 nan 0.000 0.418 239 P HA -0.083 nan 4.420 nan 0.000 0.218 239 P C -0.218 177.303 177.300 0.369 0.000 1.149 239 P CA 1.194 64.271 63.100 -0.039 0.000 0.817 239 P CB 0.339 31.802 31.700 -0.394 0.000 0.785 240 I N -0.973 119.720 120.570 0.205 0.000 2.478 240 I HA 0.196 4.369 4.170 0.005 0.000 0.287 240 I C -0.143 176.030 176.117 0.094 0.000 1.042 240 I CA -0.806 60.535 61.300 0.068 0.000 1.067 240 I CB 2.170 40.020 38.000 -0.250 0.000 1.233 240 I HN -0.308 nan 8.210 nan 0.000 0.431 241 Q N 3.849 123.720 119.800 0.118 0.000 2.286 241 Q HA 0.219 4.562 4.340 0.005 0.000 0.267 241 Q C 0.930 176.926 176.000 -0.007 0.000 1.028 241 Q CA 0.013 55.880 55.803 0.106 0.000 0.901 241 Q CB 1.657 30.479 28.738 0.140 0.000 1.183 241 Q HN 0.937 nan 8.270 nan 0.000 0.392 242 G N 2.571 111.379 108.800 0.015 0.000 2.624 242 G HA2 -0.170 3.793 3.960 0.005 0.000 0.216 242 G HA3 -0.170 3.793 3.960 0.005 0.000 0.216 242 G C 0.913 175.777 174.900 -0.062 0.000 1.274 242 G CA 0.028 45.114 45.100 -0.024 0.000 0.856 242 G HN 0.533 nan 8.290 nan 0.000 0.555 243 E N 1.036 121.177 120.200 -0.099 0.000 2.209 243 E HA -0.090 4.263 4.350 0.005 0.000 0.196 243 E C 2.564 179.115 176.600 -0.083 0.000 0.993 243 E CA 1.031 57.329 56.400 -0.170 0.000 0.819 243 E CB -0.718 28.735 29.700 -0.412 0.000 0.745 243 E HN 0.382 nan 8.360 nan 0.000 0.477 244 G N 0.178 108.962 108.800 -0.026 0.000 2.534 244 G HA2 0.064 4.027 3.960 0.005 0.000 0.217 244 G HA3 0.064 4.027 3.960 0.005 0.000 0.217 244 G C 0.942 175.793 174.900 -0.081 0.000 1.128 244 G CA 0.603 45.693 45.100 -0.018 0.000 0.784 244 G HN 0.425 nan 8.290 nan 0.000 0.542 245 G N 0.048 108.788 108.800 -0.100 0.000 2.325 245 G HA2 0.054 4.017 3.960 0.005 0.000 0.214 245 G HA3 0.054 4.017 3.960 0.005 0.000 0.214 245 G C -0.299 174.529 174.900 -0.120 0.000 1.087 245 G CA -0.090 44.939 45.100 -0.118 0.000 0.811 245 G HN 0.211 nan 8.290 nan 0.000 0.486 246 D N -0.545 119.800 120.400 -0.092 0.000 2.802 246 D HA -0.163 4.480 4.640 0.005 0.000 0.229 246 D C 0.760 177.016 176.300 -0.074 0.000 1.203 246 D CA 1.325 55.287 54.000 -0.064 0.000 0.712 246 D CB -0.380 40.451 40.800 0.051 0.000 0.973 246 D HN 0.830 nan 8.370 nan 0.000 0.407 247 R N 1.467 121.826 120.500 -0.236 0.000 2.229 247 R HA 0.407 4.750 4.340 0.005 0.000 0.328 247 R C 0.245 176.279 176.300 -0.443 0.000 1.009 247 R CA -0.484 55.384 56.100 -0.387 0.000 0.864 247 R CB 1.255 31.114 30.300 -0.735 0.000 1.085 247 R HN 0.326 nan 8.270 nan 0.000 0.453 248 H N 2.652 121.513 119.070 -0.349 0.000 2.479 248 H HA 0.320 4.879 4.556 0.005 0.000 0.335 248 H C -0.541 174.559 175.328 -0.380 0.000 1.142 248 H CA -0.334 55.583 56.048 -0.219 0.000 1.234 248 H CB 1.387 31.130 29.762 -0.031 0.000 1.503 248 H HN 0.306 nan 8.280 nan 0.000 0.510 249 F N 0.360 120.492 119.950 0.304 0.000 2.546 249 F HA 0.377 4.906 4.527 0.004 0.000 0.320 249 F C 0.784 176.708 175.800 0.207 0.000 1.076 249 F CA -1.010 57.103 58.000 0.189 0.000 0.928 249 F CB 1.276 40.320 39.000 0.072 0.000 1.189 249 F HN 0.240 nan 8.300 nan 0.000 0.465 250 R N 2.114 122.812 120.500 0.330 0.000 2.594 250 R HA 0.151 4.494 4.340 0.005 0.000 0.272 250 R C -1.759 174.725 176.300 0.308 0.000 1.074 250 R CA -1.276 54.980 56.100 0.260 0.000 1.105 250 R CB 0.230 30.639 30.300 0.182 0.000 1.008 250 R HN 0.310 nan 8.270 nan 0.000 0.472 251 P HA -0.170 nan 4.420 nan 0.000 0.217 251 P C 0.371 177.822 177.300 0.250 0.000 1.148 251 P CA 1.234 64.514 63.100 0.300 0.000 0.828 251 P CB 0.295 32.125 31.700 0.217 0.000 0.783 252 E N -1.527 118.789 120.200 0.193 0.000 2.118 252 E HA -0.186 4.167 4.350 0.005 0.000 0.195 252 E C 1.657 178.349 176.600 0.153 0.000 0.992 252 E CA 0.930 57.420 56.400 0.151 0.000 0.804 252 E CB -1.085 28.692 29.700 0.127 0.000 0.741 252 E HN 0.255 nan 8.360 nan 0.000 0.458 253 F N -0.013 119.938 119.950 0.002 0.000 2.102 253 F HA -0.162 4.368 4.527 0.004 0.000 0.298 253 F C 1.621 177.366 175.800 -0.092 0.000 1.105 253 F CA 1.250 59.182 58.000 -0.114 0.000 1.239 253 F CB -0.286 38.561 39.000 -0.254 0.000 0.991 253 F HN -0.040 nan 8.300 nan 0.000 0.474 254 F N 0.588 120.483 119.950 -0.093 0.000 2.259 254 F HA 0.048 4.578 4.527 0.006 0.000 0.298 254 F C 2.595 178.339 175.800 -0.094 0.000 1.088 254 F CA 0.915 58.828 58.000 -0.145 0.000 1.358 254 F CB -1.569 37.566 39.000 0.225 0.000 1.040 254 F HN 0.084 nan 8.300 nan 0.000 0.505 255 A N 0.166 123.081 122.820 0.158 0.000 1.902 255 A HA -0.094 4.229 4.320 0.005 0.000 0.217 255 A C 2.473 180.055 177.584 -0.004 0.000 1.181 255 A CA 1.894 53.981 52.037 0.084 0.000 0.623 255 A CB -1.293 17.764 19.000 0.096 0.000 0.818 255 A HN 0.290 nan 8.150 nan 0.000 0.443 256 A N -0.972 121.821 122.820 -0.044 0.000 1.902 256 A HA -0.134 4.189 4.320 0.005 0.000 0.217 256 A C 2.179 179.669 177.584 -0.156 0.000 1.181 256 A CA 2.022 54.011 52.037 -0.080 0.000 0.623 256 A CB -0.481 18.487 19.000 -0.053 0.000 0.818 256 A HN 0.425 nan 8.150 nan 0.000 0.443 257 M N -0.905 118.517 119.600 -0.297 0.000 2.117 257 M HA -0.108 4.375 4.480 0.005 0.000 0.262 257 M C 2.154 178.341 176.300 -0.188 0.000 1.065 257 M CA 1.698 56.784 55.300 -0.358 0.000 1.114 257 M CB -1.206 31.021 32.600 -0.622 0.000 1.361 257 M HN 0.491 nan 8.290 nan 0.000 0.408 258 R N 1.097 121.533 120.500 -0.106 0.000 2.096 258 R HA -0.178 4.165 4.340 0.005 0.000 0.240 258 R C 1.858 178.098 176.300 -0.099 0.000 1.139 258 R CA 2.056 58.104 56.100 -0.087 0.000 0.952 258 R CB -0.847 29.430 30.300 -0.039 0.000 0.854 258 R HN 0.284 nan 8.270 nan 0.000 0.436 259 E N -0.313 119.836 120.200 -0.085 0.000 2.051 259 E HA -0.124 4.229 4.350 0.005 0.000 0.192 259 E C 1.841 178.373 176.600 -0.114 0.000 0.991 259 E CA 1.330 57.678 56.400 -0.086 0.000 0.799 259 E CB -0.397 29.265 29.700 -0.063 0.000 0.748 259 E HN 0.262 nan 8.360 nan 0.000 0.449 260 L N -0.244 120.915 121.223 -0.107 0.000 2.093 260 L HA -0.164 4.179 4.340 0.005 0.000 0.208 260 L C 2.079 178.828 176.870 -0.202 0.000 1.085 260 L CA 1.458 56.240 54.840 -0.096 0.000 0.755 260 L CB -0.492 41.549 42.059 -0.031 0.000 0.904 260 L HN 0.282 nan 8.230 nan 0.000 0.435 261 C N -0.404 118.783 119.300 -0.187 0.000 2.429 261 C HA -0.150 4.313 4.460 0.005 0.000 0.277 261 C C 2.367 177.232 174.990 -0.209 0.000 1.262 261 C CA 0.878 59.775 59.018 -0.202 0.000 1.733 261 C CB -0.991 26.688 27.740 -0.101 0.000 2.010 261 C HN 0.574 nan 8.230 nan 0.000 0.483 262 D N 0.199 120.493 120.400 -0.177 0.000 2.117 262 D HA -0.128 4.515 4.640 0.005 0.000 0.197 262 D C 2.142 178.328 176.300 -0.189 0.000 0.987 262 D CA 1.017 54.923 54.000 -0.158 0.000 0.829 262 D CB -0.573 40.152 40.800 -0.126 0.000 0.961 262 D HN 0.612 nan 8.370 nan 0.000 0.460 263 E N -0.742 119.306 120.200 -0.255 0.000 2.118 263 E HA -0.161 4.192 4.350 0.005 0.000 0.195 263 E C 0.838 177.088 176.600 -0.584 0.000 0.992 263 E CA 0.778 56.934 56.400 -0.408 0.000 0.804 263 E CB -0.021 29.387 29.700 -0.487 0.000 0.741 263 E HN 0.237 nan 8.360 nan 0.000 0.458 264 F N 0.844 120.561 119.950 -0.387 0.000 2.641 264 F HA 0.145 4.674 4.527 0.003 0.000 0.302 264 F C -0.117 175.553 175.800 -0.217 0.000 1.098 264 F CA -0.096 57.672 58.000 -0.388 0.000 1.318 264 F CB 0.616 39.113 39.000 -0.839 0.000 1.035 264 F HN -0.147 nan 8.300 nan 0.000 0.551 265 D N 1.072 121.436 120.400 -0.060 0.000 2.697 265 D HA -0.177 4.466 4.640 0.005 0.000 0.238 265 D C 0.094 176.452 176.300 0.096 0.000 1.152 265 D CA 0.869 54.865 54.000 -0.006 0.000 0.666 265 D CB -0.846 39.921 40.800 -0.055 0.000 1.037 265 D HN 0.302 nan 8.370 nan 0.000 0.423 266 A N 0.281 123.093 122.820 -0.012 0.000 2.355 266 A HA 0.733 5.056 4.320 0.005 0.000 0.324 266 A C 0.295 177.757 177.584 -0.203 0.000 1.117 266 A CA -0.697 51.342 52.037 0.002 0.000 0.785 266 A CB 1.228 20.339 19.000 0.185 0.000 1.254 266 A HN 0.193 nan 8.150 nan 0.000 0.453 267 L N 1.379 122.403 121.223 -0.332 0.000 2.395 267 L HA 0.395 4.738 4.340 0.005 0.000 0.269 267 L C -0.178 176.511 176.870 -0.301 0.000 1.133 267 L CA -0.359 54.210 54.840 -0.451 0.000 0.812 267 L CB 0.907 42.607 42.059 -0.597 0.000 1.125 267 L HN 0.687 nan 8.230 nan 0.000 0.452 268 L N 3.761 124.780 121.223 -0.340 0.000 2.272 268 L HA 0.521 4.864 4.340 0.005 0.000 0.289 268 L C -0.662 175.899 176.870 -0.515 0.000 1.032 268 L CA -0.120 54.503 54.840 -0.361 0.000 0.810 268 L CB 0.898 42.736 42.059 -0.370 0.000 1.205 268 L HN 0.445 nan 8.230 nan 0.000 0.422 269 I N 4.890 125.135 120.570 -0.541 0.000 2.362 269 I HA 0.299 4.472 4.170 0.005 0.000 0.289 269 I C -0.905 174.887 176.117 -0.542 0.000 0.994 269 I CA -0.415 60.586 61.300 -0.500 0.000 1.158 269 I CB 1.297 39.049 38.000 -0.414 0.000 1.315 269 I HN 0.386 nan 8.210 nan 0.000 0.451 270 F N 3.852 123.621 119.950 -0.302 0.000 2.410 270 F HA 0.215 4.745 4.527 0.005 0.000 0.349 270 F C 0.639 176.362 175.800 -0.129 0.000 1.117 270 F CA -0.891 56.969 58.000 -0.234 0.000 1.104 270 F CB 0.728 39.597 39.000 -0.219 0.000 1.122 270 F HN 0.375 nan 8.300 nan 0.000 0.483 271 D N 3.729 124.242 120.400 0.188 0.000 2.422 271 D HA 0.059 4.702 4.640 0.005 0.000 0.227 271 D C 0.210 176.652 176.300 0.236 0.000 1.190 271 D CA 0.149 54.266 54.000 0.195 0.000 0.905 271 D CB 0.375 41.365 40.800 0.316 0.000 1.034 271 D HN 0.540 nan 8.370 nan 0.000 0.507 272 E N 2.858 123.207 120.200 0.248 0.000 2.423 272 E HA 0.043 4.396 4.350 0.005 0.000 0.198 272 E C 1.567 178.394 176.600 0.378 0.000 1.038 272 E CA -0.090 56.505 56.400 0.325 0.000 1.011 272 E CB 0.911 30.884 29.700 0.455 0.000 1.118 272 E HN 0.353 nan 8.360 nan 0.000 0.451 273 V N 0.721 120.821 119.914 0.311 0.000 2.407 273 V HA -0.282 3.841 4.120 0.005 0.000 0.248 273 V C 2.380 178.627 176.094 0.255 0.000 1.055 273 V CA 1.959 64.441 62.300 0.303 0.000 1.049 273 V CB -0.249 31.726 31.823 0.253 0.000 0.662 273 V HN 0.308 nan 8.190 nan 0.000 0.455 274 Q N -0.451 119.475 119.800 0.211 0.000 2.297 274 Q HA -0.091 4.252 4.340 0.005 0.000 0.203 274 Q C 2.244 178.318 176.000 0.124 0.000 0.931 274 Q CA 1.306 57.198 55.803 0.148 0.000 0.885 274 Q CB 0.208 29.013 28.738 0.111 0.000 0.991 274 Q HN 0.802 nan 8.270 nan 0.000 0.498 275 T N -2.627 112.012 114.554 0.143 0.000 3.067 275 T HA 0.179 4.532 4.350 0.005 0.000 0.261 275 T C 0.987 175.744 174.700 0.094 0.000 1.110 275 T CA 0.261 62.420 62.100 0.099 0.000 1.113 275 T CB 0.064 68.983 68.868 0.084 0.000 0.917 275 T HN 0.214 nan 8.240 nan 0.000 0.499 276 G N -0.316 108.600 108.800 0.193 0.000 2.653 276 G HA2 0.346 4.309 3.960 0.005 0.000 0.265 276 G HA3 0.346 4.309 3.960 0.005 0.000 0.265 276 G C 0.455 175.250 174.900 -0.174 0.000 1.237 276 G CA -0.119 45.066 45.100 0.141 0.000 0.946 276 G HN 0.741 nan 8.290 nan 0.000 0.522 277 C N -0.753 118.183 119.300 -0.607 0.000 4.350 277 C HA -0.067 4.396 4.460 0.005 0.000 0.302 277 C C 1.856 176.715 174.990 -0.219 0.000 1.390 277 C CA 1.244 59.996 59.018 -0.442 0.000 2.016 277 C CB -1.796 25.845 27.740 -0.165 0.000 1.271 277 C HN 2.829 nan 8.230 nan 0.000 0.760 278 G N -0.810 107.724 108.800 -0.444 0.000 2.195 278 G HA2 -0.292 3.671 3.960 0.005 0.000 0.246 278 G HA3 -0.292 3.671 3.960 0.005 0.000 0.246 278 G C 0.548 175.364 174.900 -0.141 0.000 0.984 278 G CA 0.402 45.294 45.100 -0.347 0.000 0.633 278 G HN 1.455 nan 8.290 nan 0.000 0.525 279 L N 1.842 123.003 121.223 -0.104 0.000 2.079 279 L HA 0.097 4.440 4.340 0.005 0.000 0.210 279 L C 2.911 179.764 176.870 -0.029 0.000 1.081 279 L CA 3.463 58.283 54.840 -0.034 0.000 0.752 279 L CB -0.566 41.489 42.059 -0.007 0.000 0.896 279 L HN 0.671 nan 8.230 nan 0.000 0.433 280 T N -4.217 110.296 114.554 -0.070 0.000 3.129 280 T HA 0.370 4.723 4.350 0.005 0.000 0.251 280 T C 1.390 176.052 174.700 -0.063 0.000 1.117 280 T CA 0.398 62.474 62.100 -0.040 0.000 1.034 280 T CB 0.071 68.918 68.868 -0.034 0.000 0.968 280 T HN 0.602 nan 8.240 nan 0.000 0.526 281 G N 0.922 109.657 108.800 -0.110 0.000 2.218 281 G HA2 -0.154 3.809 3.960 0.005 0.000 0.216 281 G HA3 -0.154 3.809 3.960 0.005 0.000 0.216 281 G C 0.251 175.018 174.900 -0.222 0.000 0.994 281 G CA 0.109 45.153 45.100 -0.094 0.000 0.637 281 G HN 1.164 nan 8.290 nan 0.000 0.505 282 T N -2.521 111.786 114.554 -0.413 0.000 2.907 282 T HA 0.824 5.177 4.350 0.005 0.000 0.290 282 T C 1.525 175.544 174.700 -1.135 0.000 1.066 282 T CA 0.472 62.180 62.100 -0.653 0.000 1.012 282 T CB 1.602 70.239 68.868 -0.385 0.000 1.184 282 T HN 1.427 nan 8.240 nan 0.000 0.522 283 A N 0.080 122.049 122.820 -1.418 0.000 1.915 283 A HA 0.024 4.347 4.320 0.005 0.000 0.220 283 A C 0.232 176.997 177.584 -1.364 0.000 1.198 283 A CA 1.025 52.166 52.037 -1.494 0.000 0.647 283 A CB -0.970 17.434 19.000 -0.992 0.000 0.825 283 A HN 0.809 nan 8.150 nan 0.000 0.456 284 W N -4.231 116.776 121.300 -0.489 0.000 2.915 284 W HA 0.623 5.286 4.660 0.005 0.000 0.337 284 W C 0.884 177.155 176.519 -0.414 0.000 1.102 284 W CA -0.432 56.678 57.345 -0.392 0.000 1.224 284 W CB 1.699 30.875 29.460 -0.474 0.000 1.416 284 W HN 0.114 nan 8.180 nan 0.000 0.503 285 A N 1.420 124.226 122.820 -0.023 0.000 1.972 285 A HA -0.252 4.071 4.320 0.005 0.000 0.219 285 A C 1.684 179.194 177.584 -0.124 0.000 1.169 285 A CA 2.096 54.085 52.037 -0.081 0.000 0.635 285 A CB -1.117 17.855 19.000 -0.046 0.000 0.810 285 A HN 0.859 nan 8.150 nan 0.000 0.446 286 Y N -0.253 119.959 120.300 -0.146 0.000 2.333 286 Y HA -0.130 4.423 4.550 0.005 0.000 0.290 286 Y C 1.961 177.842 175.900 -0.031 0.000 1.144 286 Y CA 1.409 59.375 58.100 -0.223 0.000 1.228 286 Y CB -0.887 37.437 38.460 -0.226 0.000 0.985 286 Y HN 0.386 nan 8.280 nan 0.000 0.542 287 Q N 0.386 119.918 119.800 -0.446 0.000 2.226 287 Q HA -0.181 4.162 4.340 0.005 0.000 0.204 287 Q C 1.994 177.947 176.000 -0.077 0.000 0.975 287 Q CA 1.701 57.348 55.803 -0.261 0.000 0.866 287 Q CB -0.164 28.366 28.738 -0.346 0.000 0.915 287 Q HN 0.712 nan 8.270 nan 0.000 0.440 288 Q N -0.319 119.442 119.800 -0.065 0.000 2.398 288 Q HA 0.057 4.400 4.340 0.005 0.000 0.204 288 Q C 1.426 177.463 176.000 0.061 0.000 0.932 288 Q CA 0.386 56.188 55.803 -0.003 0.000 0.916 288 Q CB 0.457 29.190 28.738 -0.008 0.000 1.024 288 Q HN 0.364 nan 8.270 nan 0.000 0.504 289 L N -0.243 121.033 121.223 0.088 0.000 2.585 289 L HA 0.117 4.460 4.340 0.005 0.000 0.226 289 L C -0.039 176.936 176.870 0.175 0.000 1.113 289 L CA -0.090 54.846 54.840 0.160 0.000 0.876 289 L CB 0.148 42.325 42.059 0.197 0.000 1.072 289 L HN 0.150 nan 8.230 nan 0.000 0.468 290 D N 0.555 121.045 120.400 0.150 0.000 2.708 290 D HA -0.159 4.484 4.640 0.005 0.000 0.236 290 D C -0.736 175.668 176.300 0.173 0.000 1.146 290 D CA 0.384 54.472 54.000 0.146 0.000 0.662 290 D CB -0.465 40.401 40.800 0.110 0.000 1.059 290 D HN -0.004 nan 8.370 nan 0.000 0.428 291 V N 0.096 120.151 119.914 0.235 0.000 2.540 291 V HA 0.788 4.911 4.120 0.005 0.000 0.302 291 V C 0.524 176.747 176.094 0.215 0.000 1.035 291 V CA -0.513 61.925 62.300 0.230 0.000 0.873 291 V CB 1.942 33.960 31.823 0.325 0.000 0.992 291 V HN 0.313 nan 8.190 nan 0.000 0.428 292 A N 7.411 130.276 122.820 0.076 0.000 2.260 292 A HA 0.791 5.114 4.320 0.005 0.000 0.312 292 A C -2.257 175.218 177.584 -0.181 0.000 1.321 292 A CA -1.454 50.563 52.037 -0.033 0.000 0.928 292 A CB 0.241 19.227 19.000 -0.023 0.000 1.158 292 A HN 0.604 nan 8.150 nan 0.000 0.542 293 P HA 0.244 nan 4.420 nan 0.000 0.276 293 P C -0.399 176.668 177.300 -0.387 0.000 1.261 293 P CA -0.255 62.567 63.100 -0.462 0.000 0.800 293 P CB 1.198 32.554 31.700 -0.574 0.000 1.066 294 D N -0.237 119.927 120.400 -0.393 0.000 2.301 294 D HA 0.164 4.807 4.640 0.005 0.000 0.206 294 D C 0.604 176.707 176.300 -0.330 0.000 0.979 294 D CA 1.105 54.894 54.000 -0.352 0.000 0.874 294 D CB 0.576 41.125 40.800 -0.418 0.000 0.968 294 D HN 0.345 nan 8.370 nan 0.000 0.510 295 I N 0.855 121.214 120.570 -0.351 0.000 2.692 295 I HA 0.212 4.385 4.170 0.005 0.000 0.293 295 I C -1.075 174.869 176.117 -0.287 0.000 1.200 295 I CA -0.858 60.268 61.300 -0.290 0.000 1.036 295 I CB 3.184 41.032 38.000 -0.254 0.000 1.258 295 I HN -0.399 nan 8.210 nan 0.000 0.421 296 V N 4.131 123.905 119.914 -0.233 0.000 2.487 296 V HA 0.703 4.826 4.120 0.005 0.000 0.298 296 V C 0.157 176.194 176.094 -0.095 0.000 1.028 296 V CA -0.548 61.641 62.300 -0.186 0.000 0.860 296 V CB 1.758 33.390 31.823 -0.319 0.000 0.991 296 V HN 0.834 nan 8.190 nan 0.000 0.427 297 A N 5.473 128.257 122.820 -0.060 0.000 2.301 297 A HA 0.950 5.273 4.320 0.005 0.000 0.312 297 A C -0.730 176.910 177.584 0.094 0.000 1.182 297 A CA -0.288 51.704 52.037 -0.075 0.000 0.826 297 A CB 0.475 19.438 19.000 -0.062 0.000 1.134 297 A HN 0.955 nan 8.150 nan 0.000 0.501 298 F N 0.189 120.242 119.950 0.172 0.000 2.640 298 F HA 0.973 5.503 4.527 0.005 0.000 0.324 298 F C 0.331 176.322 175.800 0.319 0.000 1.077 298 F CA -0.460 57.741 58.000 0.334 0.000 0.965 298 F CB 1.209 40.547 39.000 0.563 0.000 1.351 298 F HN 1.077 nan 8.300 nan 0.000 0.487 299 G N -0.053 109.111 108.800 0.607 0.000 2.392 299 G HA2 0.379 4.342 3.960 0.005 0.000 0.260 299 G HA3 0.379 4.342 3.960 0.005 0.000 0.260 299 G C -0.633 174.477 174.900 0.351 0.000 1.226 299 G CA -0.213 45.141 45.100 0.424 0.000 0.913 299 G HN 0.875 nan 8.290 nan 0.000 0.483 300 K N -0.815 119.732 120.400 0.244 0.000 3.478 300 K HA -0.334 3.989 4.320 0.005 0.000 0.200 300 K C 2.075 178.781 176.600 0.178 0.000 0.746 300 K CA 2.226 58.622 56.287 0.183 0.000 0.572 300 K CB -1.186 31.410 32.500 0.159 0.000 0.767 300 K HN 0.457 nan 8.250 nan 0.000 0.790 301 K N 0.652 121.152 120.400 0.165 0.000 2.218 301 K HA -0.146 4.177 4.320 0.005 0.000 0.205 301 K C 2.075 178.779 176.600 0.174 0.000 1.046 301 K CA 2.002 58.370 56.287 0.136 0.000 0.933 301 K CB -0.323 32.232 32.500 0.090 0.000 0.728 301 K HN 0.662 nan 8.250 nan 0.000 0.454 302 T N -1.630 113.088 114.554 0.273 0.000 3.072 302 T HA -0.078 4.275 4.350 0.005 0.000 0.266 302 T C 0.960 175.842 174.700 0.303 0.000 1.127 302 T CA 0.501 62.821 62.100 0.365 0.000 1.107 302 T CB 0.087 69.328 68.868 0.622 0.000 0.910 302 T HN 0.163 nan 8.240 nan 0.000 0.513 303 Q N -0.794 119.138 119.800 0.219 0.000 3.147 303 Q HA -0.185 4.158 4.340 0.005 0.000 0.202 303 Q C 0.583 176.647 176.000 0.105 0.000 2.797 303 Q CA 1.875 57.750 55.803 0.120 0.000 0.245 303 Q CB -2.334 26.438 28.738 0.058 0.000 0.196 303 Q HN 0.607 nan 8.270 nan 0.000 0.449 304 V N 2.259 122.238 119.914 0.108 0.000 2.649 304 V HA 0.309 4.432 4.120 0.005 0.000 0.292 304 V C 1.013 177.334 176.094 0.378 0.000 1.055 304 V CA -0.299 62.084 62.300 0.137 0.000 1.023 304 V CB 1.360 33.179 31.823 -0.007 0.000 0.992 304 V HN 0.477 nan 8.190 nan 0.000 0.480 305 C N 2.619 122.093 119.300 0.290 0.000 2.423 305 C HA 1.057 5.520 4.460 0.005 0.000 0.378 305 C C 0.966 175.950 174.990 -0.010 0.000 1.244 305 C CA 0.439 59.584 59.018 0.213 0.000 1.978 305 C CB 0.979 28.784 27.740 0.108 0.000 2.252 305 C HN 1.338 nan 8.230 nan 0.000 0.526 306 G N -0.721 107.654 108.800 -0.709 0.000 2.367 306 G HA2 0.512 4.475 3.960 0.005 0.000 0.272 306 G HA3 0.512 4.475 3.960 0.005 0.000 0.272 306 G C -1.369 172.838 174.900 -1.155 0.000 1.271 306 G CA 0.343 44.963 45.100 -0.800 0.000 0.893 306 G HN 1.666 nan 8.290 nan 0.000 0.485 307 V N -2.489 117.088 119.914 -0.562 0.000 2.962 307 V HA 0.907 5.030 4.120 0.005 0.000 0.313 307 V C -0.195 175.927 176.094 0.048 0.000 1.099 307 V CA -1.071 61.101 62.300 -0.213 0.000 0.971 307 V CB 1.781 33.577 31.823 -0.046 0.000 1.028 307 V HN 0.941 nan 8.190 nan 0.000 0.430 308 M N 3.369 123.024 119.600 0.092 0.000 2.364 308 M HA 0.920 5.403 4.480 0.005 0.000 0.334 308 M C -0.290 175.906 176.300 -0.172 0.000 1.107 308 M CA -0.585 54.711 55.300 -0.006 0.000 0.988 308 M CB 1.996 34.624 32.600 0.048 0.000 1.673 308 M HN 1.053 nan 8.290 nan 0.000 0.441 309 A N 1.734 124.380 122.820 -0.290 0.000 2.539 309 A HA 1.056 5.379 4.320 0.005 0.000 0.296 309 A C -0.305 177.165 177.584 -0.191 0.000 1.073 309 A CA -0.029 51.803 52.037 -0.342 0.000 0.700 309 A CB 2.007 20.618 19.000 -0.649 0.000 1.296 309 A HN 1.040 nan 8.150 nan 0.000 0.405 310 G N -0.171 108.549 108.800 -0.133 0.000 2.552 310 G HA2 0.490 4.453 3.960 0.005 0.000 0.137 310 G HA3 0.490 4.453 3.960 0.005 0.000 0.137 310 G C 0.340 175.182 174.900 -0.097 0.000 1.135 310 G CA 0.833 45.908 45.100 -0.042 0.000 1.047 310 G HN 1.355 nan 8.290 nan 0.000 0.501 311 R N -0.878 119.569 120.500 -0.087 0.000 3.731 311 R HA -0.278 4.065 4.340 0.005 0.000 0.488 311 R C 2.096 178.351 176.300 -0.074 0.000 0.241 311 R CA 2.481 58.525 56.100 -0.094 0.000 1.531 311 R CB -1.137 29.073 30.300 -0.150 0.000 0.923 311 R HN 0.542 nan 8.270 nan 0.000 0.596 312 R N 0.181 120.591 120.500 -0.150 0.000 2.280 312 R HA -0.018 4.325 4.340 0.005 0.000 0.207 312 R C 2.113 178.394 176.300 -0.032 0.000 1.043 312 R CA 1.140 57.180 56.100 -0.101 0.000 1.006 312 R CB 0.003 30.165 30.300 -0.231 0.000 0.885 312 R HN 0.311 nan 8.270 nan 0.000 0.467 313 V N 1.646 121.456 119.914 -0.174 0.000 2.324 313 V HA -0.270 3.853 4.120 0.005 0.000 0.250 313 V C 1.598 177.849 176.094 0.261 0.000 1.060 313 V CA 1.903 64.179 62.300 -0.039 0.000 1.042 313 V CB -0.348 31.442 31.823 -0.056 0.000 0.650 313 V HN 0.312 nan 8.190 nan 0.000 0.450 314 D N -0.391 120.121 120.400 0.187 0.000 2.310 314 D HA -0.137 4.506 4.640 0.005 0.000 0.212 314 D C 2.021 178.445 176.300 0.207 0.000 0.965 314 D CA 0.773 54.891 54.000 0.197 0.000 0.879 314 D CB -0.049 40.861 40.800 0.182 0.000 0.921 314 D HN 0.609 nan 8.370 nan 0.000 0.510 315 E N 0.211 120.577 120.200 0.278 0.000 2.338 315 E HA -0.049 4.304 4.350 0.005 0.000 0.197 315 E C 0.332 177.050 176.600 0.197 0.000 1.007 315 E CA 0.302 56.854 56.400 0.254 0.000 0.849 315 E CB 0.525 30.426 29.700 0.334 0.000 0.774 315 E HN 0.006 nan 8.360 nan 0.000 0.506 316 V N 1.342 121.387 119.914 0.219 0.000 2.318 316 V HA 0.174 4.297 4.120 0.005 0.000 0.271 316 V C 0.846 176.984 176.094 0.073 0.000 1.030 316 V CA -0.017 62.308 62.300 0.041 0.000 0.844 316 V CB 1.032 32.763 31.823 -0.153 0.000 1.015 316 V HN 0.161 nan 8.190 nan 0.000 0.460 317 A N 4.114 126.955 122.820 0.036 0.000 1.933 317 A HA -0.111 4.212 4.320 0.005 0.000 0.218 317 A C 1.331 178.933 177.584 0.029 0.000 1.175 317 A CA 1.631 53.692 52.037 0.040 0.000 0.628 317 A CB -0.202 18.811 19.000 0.022 0.000 0.814 317 A HN 0.877 nan 8.150 nan 0.000 0.444 318 D N 0.196 120.600 120.400 0.006 0.000 2.889 318 D HA 0.121 4.764 4.640 0.005 0.000 0.243 318 D C 0.028 176.322 176.300 -0.011 0.000 1.270 318 D CA -0.397 53.600 54.000 -0.006 0.000 0.838 318 D CB -1.326 39.462 40.800 -0.020 0.000 1.040 318 D HN 0.625 nan 8.370 nan 0.000 0.480 319 N N -1.303 117.407 118.700 0.016 0.000 2.294 319 N HA -0.032 4.711 4.740 0.005 0.000 0.248 319 N C 0.866 176.323 175.510 -0.088 0.000 1.300 319 N CA -0.760 52.300 53.050 0.017 0.000 0.925 319 N CB 0.590 39.158 38.487 0.135 0.000 1.188 319 N HN -0.145 nan 8.380 nan 0.000 0.512 320 V N -0.795 118.975 119.914 -0.240 0.000 2.970 320 V HA -0.032 4.091 4.120 0.005 0.000 0.260 320 V C 0.560 176.293 176.094 -0.600 0.000 1.100 320 V CA 1.210 63.225 62.300 -0.474 0.000 1.122 320 V CB -1.091 30.345 31.823 -0.644 0.000 0.721 320 V HN 0.631 nan 8.190 nan 0.000 0.483 321 F N -0.754 119.093 119.950 -0.172 0.000 2.727 321 F HA 0.386 4.915 4.527 0.005 0.000 0.302 321 F C 1.813 177.554 175.800 -0.099 0.000 1.097 321 F CA 0.717 58.615 58.000 -0.170 0.000 1.330 321 F CB -0.191 38.599 39.000 -0.350 0.000 1.084 321 F HN 0.153 nan 8.300 nan 0.000 0.578 322 A N -0.741 122.099 122.820 0.033 0.000 2.192 322 A HA 0.405 4.728 4.320 0.005 0.000 0.208 322 A C 0.419 178.020 177.584 0.028 0.000 1.220 322 A CA 0.187 52.253 52.037 0.049 0.000 0.900 322 A CB 0.088 19.113 19.000 0.042 0.000 0.937 322 A HN -0.020 nan 8.150 nan 0.000 0.487 323 V N 2.453 122.362 119.914 -0.009 0.000 2.398 323 V HA 0.348 4.471 4.120 0.005 0.000 0.286 323 V C -2.557 173.530 176.094 -0.012 0.000 1.026 323 V CA -1.860 60.433 62.300 -0.013 0.000 0.868 323 V CB 1.247 33.050 31.823 -0.034 0.000 0.982 323 V HN 0.204 nan 8.190 nan 0.000 0.443 324 P HA 0.147 nan 4.420 nan 0.000 0.269 324 P C 0.608 177.913 177.300 0.008 0.000 1.209 324 P CA 0.311 63.427 63.100 0.027 0.000 0.776 324 P CB 0.703 32.425 31.700 0.038 0.000 0.876 325 S N 0.173 115.885 115.700 0.020 0.000 3.261 325 S HA -0.177 4.296 4.470 0.005 0.000 0.287 325 S C 1.512 176.100 174.600 -0.020 0.000 1.281 325 S CA 0.809 59.017 58.200 0.012 0.000 1.053 325 S CB -0.937 62.270 63.200 0.012 0.000 1.251 325 S HN 0.498 nan 8.310 nan 0.000 0.659 326 R N -0.086 120.378 120.500 -0.060 0.000 2.075 326 R HA 0.222 4.565 4.340 0.005 0.000 0.226 326 R C 0.954 177.170 176.300 -0.141 0.000 1.114 326 R CA 0.934 56.972 56.100 -0.104 0.000 0.972 326 R CB -0.200 30.009 30.300 -0.152 0.000 0.869 326 R HN 0.496 nan 8.270 nan 0.000 0.437 327 L N 0.934 122.037 121.223 -0.200 0.000 2.334 327 L HA 0.424 4.767 4.340 0.005 0.000 0.276 327 L C -0.503 176.396 176.870 0.049 0.000 1.014 327 L CA -0.775 53.914 54.840 -0.252 0.000 0.815 327 L CB 1.742 43.300 42.059 -0.835 0.000 1.268 327 L HN 0.023 nan 8.230 nan 0.000 0.428 328 N N 0.204 119.024 118.700 0.199 0.000 3.322 328 N HA 0.534 5.277 4.740 0.005 0.000 0.233 328 N C -1.686 173.961 175.510 0.227 0.000 1.399 328 N CA -0.368 52.847 53.050 0.276 0.000 0.894 328 N CB 1.979 40.545 38.487 0.130 0.000 1.440 328 N HN 0.714 nan 8.380 nan 0.000 0.503 329 S N -0.597 115.199 115.700 0.161 0.000 2.607 329 S HA 0.510 4.983 4.470 0.005 0.000 0.273 329 S C 0.215 174.815 174.600 -0.001 0.000 1.148 329 S CA -0.383 57.860 58.200 0.071 0.000 0.833 329 S CB 1.260 64.522 63.200 0.103 0.000 1.130 329 S HN 0.369 nan 8.310 nan 0.000 0.470 330 S N 0.239 115.862 115.700 -0.128 0.000 2.365 330 S HA -0.083 4.390 4.470 0.005 0.000 0.225 330 S C 0.988 175.466 174.600 -0.202 0.000 1.039 330 S CA 1.536 59.568 58.200 -0.281 0.000 1.033 330 S CB -0.438 62.392 63.200 -0.617 0.000 0.887 330 S HN 0.773 nan 8.310 nan 0.000 0.447 331 W N 0.389 121.691 121.300 0.004 0.000 2.640 331 W HA 0.322 4.985 4.660 0.005 0.000 0.268 331 W C 1.632 178.146 176.519 -0.008 0.000 1.263 331 W CA 0.615 57.956 57.345 -0.007 0.000 1.344 331 W CB -1.086 28.365 29.460 -0.014 0.000 1.093 331 W HN 0.477 nan 8.180 nan 0.000 0.603 332 G N 1.681 110.593 108.800 0.186 0.000 2.295 332 G HA2 0.089 4.052 3.960 0.005 0.000 0.287 332 G HA3 0.089 4.052 3.960 0.005 0.000 0.287 332 G C 0.670 175.618 174.900 0.080 0.000 1.055 332 G CA 0.601 45.748 45.100 0.078 0.000 0.922 332 G HN 0.839 nan 8.290 nan 0.000 0.503 333 G N -0.868 107.994 108.800 0.105 0.000 2.730 333 G HA2 0.067 4.029 3.960 0.005 0.000 0.686 333 G HA3 0.067 4.029 3.960 0.005 0.000 0.686 333 G C -0.350 174.540 174.900 -0.017 0.000 1.343 333 G CA 0.084 45.210 45.100 0.044 0.000 0.826 333 G HN 1.292 nan 8.290 nan 0.000 0.582 334 N N 0.164 118.800 118.700 -0.107 0.000 2.414 334 N HA 0.303 5.046 4.740 0.005 0.000 0.256 334 N C 1.527 176.915 175.510 -0.204 0.000 1.029 334 N CA -0.532 52.403 53.050 -0.192 0.000 0.948 334 N CB 1.358 39.719 38.487 -0.210 0.000 1.102 334 N HN 0.632 nan 8.380 nan 0.000 0.496 335 L N 4.287 125.403 121.223 -0.178 0.000 2.079 335 L HA -0.135 4.208 4.340 0.005 0.000 0.210 335 L C 1.917 178.687 176.870 -0.167 0.000 1.081 335 L CA 1.913 56.657 54.840 -0.160 0.000 0.752 335 L CB -0.711 41.290 42.059 -0.097 0.000 0.896 335 L HN 0.585 nan 8.230 nan 0.000 0.433 336 T N -0.695 113.763 114.554 -0.160 0.000 2.720 336 T HA -0.173 4.180 4.350 0.005 0.000 0.268 336 T C 1.476 176.100 174.700 -0.127 0.000 1.037 336 T CA 1.520 63.539 62.100 -0.134 0.000 1.144 336 T CB -0.377 68.409 68.868 -0.136 0.000 0.864 336 T HN 0.392 nan 8.240 nan 0.000 0.444 337 D N 0.972 121.275 120.400 -0.162 0.000 2.117 337 D HA -0.027 4.616 4.640 0.005 0.000 0.197 337 D C 2.094 178.232 176.300 -0.270 0.000 0.987 337 D CA 1.020 54.923 54.000 -0.162 0.000 0.829 337 D CB -0.330 40.380 40.800 -0.150 0.000 0.961 337 D HN 0.385 nan 8.370 nan 0.000 0.460 338 M N 0.057 119.376 119.600 -0.467 0.000 2.086 338 M HA -0.147 4.336 4.480 0.005 0.000 0.261 338 M C 2.348 178.435 176.300 -0.355 0.000 1.067 338 M CA 0.973 55.734 55.300 -0.898 0.000 1.116 338 M CB -0.200 31.863 32.600 -0.896 0.000 1.348 338 M HN -0.104 nan 8.290 nan 0.000 0.407 339 V N 0.018 119.858 119.914 -0.123 0.000 2.343 339 V HA -0.274 3.849 4.120 0.005 0.000 0.247 339 V C 2.369 178.604 176.094 0.236 0.000 1.051 339 V CA 1.959 64.310 62.300 0.084 0.000 1.036 339 V CB -0.820 31.035 31.823 0.053 0.000 0.654 339 V HN 0.456 nan 8.190 nan 0.000 0.451 340 R N 0.086 120.690 120.500 0.174 0.000 2.081 340 R HA -0.136 4.207 4.340 0.005 0.000 0.235 340 R C 2.332 178.697 176.300 0.110 0.000 1.131 340 R CA 1.579 57.821 56.100 0.235 0.000 0.960 340 R CB -0.458 29.934 30.300 0.154 0.000 0.856 340 R HN 0.487 nan 8.270 nan 0.000 0.436 341 A N 1.275 124.141 122.820 0.077 0.000 1.902 341 A HA -0.216 4.107 4.320 0.005 0.000 0.217 341 A C 2.162 179.881 177.584 0.225 0.000 1.181 341 A CA 1.548 53.675 52.037 0.151 0.000 0.623 341 A CB -0.658 18.462 19.000 0.200 0.000 0.818 341 A HN 0.442 nan 8.150 nan 0.000 0.443 342 R N -0.693 119.989 120.500 0.302 0.000 2.094 342 R HA -0.249 4.094 4.340 0.005 0.000 0.239 342 R C 2.331 178.671 176.300 0.066 0.000 1.137 342 R CA 2.173 58.426 56.100 0.255 0.000 0.943 342 R CB -0.296 30.165 30.300 0.268 0.000 0.850 342 R HN 0.371 nan 8.270 nan 0.000 0.433 343 R N 0.658 121.145 120.500 -0.022 0.000 2.081 343 R HA -0.027 4.316 4.340 0.005 0.000 0.235 343 R C 2.210 178.390 176.300 -0.200 0.000 1.131 343 R CA 1.741 57.696 56.100 -0.243 0.000 0.960 343 R CB -0.534 29.302 30.300 -0.774 0.000 0.856 343 R HN 0.394 nan 8.270 nan 0.000 0.436 344 I N 0.134 120.629 120.570 -0.124 0.000 2.163 344 I HA -0.321 3.852 4.170 0.005 0.000 0.243 344 I C 2.030 178.091 176.117 -0.093 0.000 1.085 344 I CA 1.342 62.588 61.300 -0.090 0.000 1.347 344 I CB -0.283 37.702 38.000 -0.025 0.000 1.044 344 I HN 0.170 nan 8.210 nan 0.000 0.408 345 L N 0.133 121.321 121.223 -0.058 0.000 2.083 345 L HA -0.227 4.116 4.340 0.005 0.000 0.209 345 L C 2.480 179.264 176.870 -0.144 0.000 1.083 345 L CA 1.475 56.255 54.840 -0.101 0.000 0.752 345 L CB -0.624 41.401 42.059 -0.057 0.000 0.899 345 L HN 0.296 nan 8.230 nan 0.000 0.433 346 E N -0.443 119.688 120.200 -0.115 0.000 2.106 346 E HA -0.176 4.177 4.350 0.005 0.000 0.192 346 E C 2.271 178.784 176.600 -0.145 0.000 0.984 346 E CA 1.185 57.513 56.400 -0.121 0.000 0.806 346 E CB -0.020 29.621 29.700 -0.098 0.000 0.750 346 E HN 0.274 nan 8.360 nan 0.000 0.458 347 V N 1.476 121.298 119.914 -0.153 0.000 2.295 347 V HA -0.268 3.855 4.120 0.005 0.000 0.246 347 V C 2.267 178.251 176.094 -0.183 0.000 1.049 347 V CA 1.544 63.753 62.300 -0.152 0.000 1.024 347 V CB -0.414 31.324 31.823 -0.141 0.000 0.648 347 V HN 0.266 nan 8.190 nan 0.000 0.447 348 I N 0.055 120.491 120.570 -0.224 0.000 2.151 348 I HA -0.329 3.844 4.170 0.005 0.000 0.243 348 I C 2.655 178.522 176.117 -0.417 0.000 1.080 348 I CA 2.298 63.393 61.300 -0.343 0.000 1.339 348 I CB -0.339 37.405 38.000 -0.428 0.000 1.039 348 I HN 0.460 nan 8.210 nan 0.000 0.409 349 E N 1.027 121.015 120.200 -0.352 0.000 2.047 349 E HA -0.216 4.137 4.350 0.005 0.000 0.191 349 E C 2.252 178.728 176.600 -0.208 0.000 0.987 349 E CA 1.246 57.465 56.400 -0.301 0.000 0.799 349 E CB -0.038 29.528 29.700 -0.224 0.000 0.752 349 E HN 0.477 nan 8.360 nan 0.000 0.449 350 A N 0.880 123.600 122.820 -0.167 0.000 1.969 350 A HA -0.126 4.197 4.320 0.005 0.000 0.218 350 A C 1.682 179.196 177.584 -0.116 0.000 1.169 350 A CA 1.280 53.244 52.037 -0.122 0.000 0.635 350 A CB -0.200 18.738 19.000 -0.104 0.000 0.810 350 A HN 0.300 nan 8.150 nan 0.000 0.445 351 E N -1.276 118.842 120.200 -0.136 0.000 2.481 351 E HA 0.284 4.637 4.350 0.005 0.000 0.198 351 E C 0.680 177.208 176.600 -0.120 0.000 1.027 351 E CA 0.120 56.452 56.400 -0.114 0.000 0.900 351 E CB 0.109 29.745 29.700 -0.108 0.000 0.993 351 E HN 0.645 nan 8.360 nan 0.000 0.482 352 G N 2.174 110.879 108.800 -0.158 0.000 2.338 352 G HA2 -0.285 3.678 3.960 0.005 0.000 0.296 352 G HA3 -0.285 3.678 3.960 0.005 0.000 0.296 352 G C 0.656 175.472 174.900 -0.139 0.000 1.040 352 G CA 0.176 45.186 45.100 -0.150 0.000 1.004 352 G HN 0.293 nan 8.290 nan 0.000 0.509 353 L N -1.216 119.875 121.223 -0.221 0.000 2.217 353 L HA 0.046 4.389 4.340 0.005 0.000 0.211 353 L C 2.692 179.566 176.870 0.005 0.000 1.107 353 L CA 0.546 55.303 54.840 -0.138 0.000 0.783 353 L CB -0.405 41.556 42.059 -0.163 0.000 0.919 353 L HN 0.333 nan 8.230 nan 0.000 0.442 354 F N 0.731 120.625 119.950 -0.094 0.000 2.102 354 F HA -0.226 4.304 4.527 0.005 0.000 0.298 354 F C 2.666 178.432 175.800 -0.057 0.000 1.105 354 F CA 1.419 59.362 58.000 -0.095 0.000 1.239 354 F CB -0.892 38.037 39.000 -0.118 0.000 0.991 354 F HN 0.102 nan 8.300 nan 0.000 0.474 355 E N 0.529 120.816 120.200 0.144 0.000 2.106 355 E HA -0.173 4.180 4.350 0.005 0.000 0.192 355 E C 2.354 179.004 176.600 0.083 0.000 0.984 355 E CA 1.027 57.477 56.400 0.085 0.000 0.806 355 E CB -0.285 29.444 29.700 0.048 0.000 0.750 355 E HN 0.237 nan 8.360 nan 0.000 0.458 356 R N -0.494 120.047 120.500 0.070 0.000 2.096 356 R HA -0.063 4.280 4.340 0.005 0.000 0.235 356 R C 2.117 178.493 176.300 0.127 0.000 1.127 356 R CA 1.245 57.403 56.100 0.096 0.000 0.968 356 R CB -0.289 30.003 30.300 -0.014 0.000 0.861 356 R HN 0.238 nan 8.270 nan 0.000 0.440 357 A N 0.033 122.902 122.820 0.082 0.000 1.930 357 A HA -0.091 4.232 4.320 0.005 0.000 0.217 357 A C 2.197 179.839 177.584 0.097 0.000 1.175 357 A CA 1.385 53.471 52.037 0.081 0.000 0.627 357 A CB -0.407 18.632 19.000 0.065 0.000 0.815 357 A HN 0.201 nan 8.150 nan 0.000 0.443 358 V N 0.018 119.983 119.914 0.084 0.000 2.261 358 V HA -0.268 3.855 4.120 0.005 0.000 0.246 358 V C 2.774 178.915 176.094 0.078 0.000 1.047 358 V CA 2.096 64.435 62.300 0.066 0.000 1.015 358 V CB -0.756 31.095 31.823 0.047 0.000 0.642 358 V HN 0.534 nan 8.190 nan 0.000 0.446 359 Q N -0.735 119.122 119.800 0.095 0.000 2.046 359 Q HA -0.133 4.210 4.340 0.005 0.000 0.200 359 Q C 2.213 178.239 176.000 0.043 0.000 0.975 359 Q CA 1.640 57.477 55.803 0.057 0.000 0.836 359 Q CB -0.593 28.164 28.738 0.031 0.000 0.896 359 Q HN 0.734 nan 8.270 nan 0.000 0.428 360 H N -0.712 118.378 119.070 0.033 0.000 2.428 360 H HA 0.001 4.560 4.556 0.005 0.000 0.296 360 H C 1.982 177.363 175.328 0.089 0.000 1.062 360 H CA 1.009 57.086 56.048 0.048 0.000 1.350 360 H CB 0.046 29.810 29.762 0.003 0.000 1.403 360 H HN 0.351 nan 8.280 nan 0.000 0.533 361 G N 1.328 110.231 108.800 0.172 0.000 2.440 361 G HA2 -0.258 3.705 3.960 0.005 0.000 0.218 361 G HA3 -0.258 3.705 3.960 0.005 0.000 0.218 361 G C 1.755 176.700 174.900 0.076 0.000 1.154 361 G CA 0.509 45.672 45.100 0.105 0.000 0.767 361 G HN 0.307 nan 8.290 nan 0.000 0.552 362 K N -0.929 119.514 120.400 0.072 0.000 2.097 362 K HA -0.096 4.227 4.320 0.005 0.000 0.206 362 K C 2.148 178.774 176.600 0.043 0.000 1.049 362 K CA 1.152 57.464 56.287 0.042 0.000 0.933 362 K CB -0.301 32.221 32.500 0.037 0.000 0.717 362 K HN 0.427 nan 8.250 nan 0.000 0.442 363 Y N 1.262 121.531 120.300 -0.052 0.000 2.133 363 Y HA -0.248 4.306 4.550 0.005 0.000 0.287 363 Y C 2.077 177.941 175.900 -0.060 0.000 1.134 363 Y CA 1.248 59.308 58.100 -0.067 0.000 1.133 363 Y CB -0.270 38.128 38.460 -0.104 0.000 0.987 363 Y HN -0.032 nan 8.280 nan 0.000 0.502 364 L N 0.934 122.212 121.223 0.092 0.000 2.012 364 L HA -0.190 4.153 4.340 0.005 0.000 0.210 364 L C 2.478 179.263 176.870 -0.141 0.000 1.073 364 L CA 2.212 57.026 54.840 -0.043 0.000 0.748 364 L CB -1.000 41.043 42.059 -0.026 0.000 0.891 364 L HN 0.207 nan 8.230 nan 0.000 0.431 365 R N 0.177 120.624 120.500 -0.087 0.000 2.083 365 R HA -0.108 4.235 4.340 0.005 0.000 0.237 365 R C 2.186 178.416 176.300 -0.117 0.000 1.137 365 R CA 1.830 57.879 56.100 -0.085 0.000 0.951 365 R CB -1.005 29.268 30.300 -0.045 0.000 0.851 365 R HN 0.504 nan 8.270 nan 0.000 0.434 366 A N 0.772 123.504 122.820 -0.147 0.000 1.908 366 A HA -0.173 4.150 4.320 0.005 0.000 0.218 366 A C 2.052 179.511 177.584 -0.209 0.000 1.181 366 A CA 1.667 53.599 52.037 -0.175 0.000 0.627 366 A CB -0.490 18.382 19.000 -0.213 0.000 0.818 366 A HN 0.245 nan 8.150 nan 0.000 0.445 367 R N -0.269 120.064 120.500 -0.279 0.000 2.096 367 R HA 0.000 4.343 4.340 0.005 0.000 0.235 367 R C 1.989 178.186 176.300 -0.173 0.000 1.127 367 R CA 1.103 57.057 56.100 -0.242 0.000 0.968 367 R CB -1.077 29.064 30.300 -0.265 0.000 0.861 367 R HN 0.615 nan 8.270 nan 0.000 0.440 368 L N 0.583 121.704 121.223 -0.169 0.000 2.156 368 L HA -0.121 4.222 4.340 0.005 0.000 0.208 368 L C 1.704 178.503 176.870 -0.119 0.000 1.095 368 L CA 0.947 55.697 54.840 -0.149 0.000 0.770 368 L CB -0.393 41.608 42.059 -0.096 0.000 0.914 368 L HN 0.041 nan 8.230 nan 0.000 0.439 369 D N 0.384 120.724 120.400 -0.099 0.000 2.117 369 D HA -0.177 4.466 4.640 0.005 0.000 0.197 369 D C 2.069 178.324 176.300 -0.074 0.000 0.987 369 D CA 1.160 55.114 54.000 -0.076 0.000 0.829 369 D CB 0.011 40.768 40.800 -0.072 0.000 0.961 369 D HN 0.362 nan 8.370 nan 0.000 0.460 370 E N 0.288 120.435 120.200 -0.088 0.000 2.085 370 E HA -0.117 4.236 4.350 0.005 0.000 0.194 370 E C 2.351 178.926 176.600 -0.042 0.000 0.994 370 E CA 0.358 56.715 56.400 -0.072 0.000 0.801 370 E CB -0.061 29.588 29.700 -0.084 0.000 0.743 370 E HN 0.246 nan 8.360 nan 0.000 0.453 371 L N 0.371 121.565 121.223 -0.047 0.000 2.083 371 L HA -0.199 4.144 4.340 0.005 0.000 0.209 371 L C 2.514 179.407 176.870 0.038 0.000 1.083 371 L CA 0.965 55.811 54.840 0.010 0.000 0.752 371 L CB -0.386 41.579 42.059 -0.158 0.000 0.899 371 L HN 0.181 nan 8.230 nan 0.000 0.433 372 A N -0.270 122.524 122.820 -0.044 0.000 1.930 372 A HA -0.145 4.178 4.320 0.005 0.000 0.217 372 A C 2.488 180.068 177.584 -0.007 0.000 1.175 372 A CA 1.583 53.608 52.037 -0.022 0.000 0.627 372 A CB -0.579 18.401 19.000 -0.033 0.000 0.815 372 A HN 0.421 nan 8.150 nan 0.000 0.443 373 A N -0.009 122.793 122.820 -0.031 0.000 1.898 373 A HA -0.154 4.169 4.320 0.005 0.000 0.216 373 A C 1.717 179.245 177.584 -0.093 0.000 1.181 373 A CA 1.843 53.849 52.037 -0.052 0.000 0.620 373 A CB -0.481 18.484 19.000 -0.058 0.000 0.819 373 A HN 0.432 nan 8.150 nan 0.000 0.442 374 D N -1.534 118.792 120.400 -0.123 0.000 2.234 374 D HA 0.042 4.685 4.640 0.005 0.000 0.205 374 D C -0.278 175.661 176.300 -0.602 0.000 0.962 374 D CA 0.863 54.653 54.000 -0.351 0.000 0.855 374 D CB -0.054 40.509 40.800 -0.395 0.000 0.951 374 D HN 0.462 nan 8.370 nan 0.000 0.500 375 F N 0.123 120.035 119.950 -0.063 0.000 2.577 375 F HA 0.245 4.775 4.527 0.005 0.000 0.342 375 F C -1.665 174.108 175.800 -0.045 0.000 1.479 375 F CA -1.590 56.378 58.000 -0.053 0.000 1.110 375 F CB 1.578 40.538 39.000 -0.067 0.000 1.306 375 F HN -0.171 nan 8.300 nan 0.000 0.554 376 P HA -0.150 nan 4.420 nan 0.000 0.220 376 P C 1.286 178.618 177.300 0.054 0.000 1.148 376 P CA 1.235 64.359 63.100 0.039 0.000 0.803 376 P CB 0.365 32.067 31.700 0.003 0.000 0.782 377 A N -1.060 121.800 122.820 0.068 0.000 2.275 377 A HA 0.200 4.523 4.320 0.005 0.000 0.212 377 A C 1.922 179.554 177.584 0.080 0.000 1.201 377 A CA 0.545 52.620 52.037 0.064 0.000 0.843 377 A CB -0.468 18.565 19.000 0.054 0.000 0.873 377 A HN 0.091 nan 8.150 nan 0.000 0.492 378 V N -1.508 118.468 119.914 0.102 0.000 3.029 378 V HA 0.074 4.197 4.120 0.005 0.000 0.230 378 V C 0.599 176.744 176.094 0.085 0.000 1.254 378 V CA 0.404 62.761 62.300 0.094 0.000 1.276 378 V CB 0.327 32.209 31.823 0.098 0.000 1.080 378 V HN 0.063 nan 8.190 nan 0.000 0.495 379 V N 3.958 123.900 119.914 0.047 0.000 2.356 379 V HA 0.319 4.442 4.120 0.005 0.000 0.258 379 V C -0.302 175.820 176.094 0.046 0.000 1.065 379 V CA 0.169 62.444 62.300 -0.043 0.000 0.935 379 V CB 0.203 31.854 31.823 -0.287 0.000 1.061 379 V HN 0.237 nan 8.190 nan 0.000 0.484 380 L N 3.703 125.016 121.223 0.151 0.000 2.322 380 L HA 0.552 4.895 4.340 0.005 0.000 0.279 380 L C 0.580 177.542 176.870 0.153 0.000 1.036 380 L CA -0.675 54.242 54.840 0.128 0.000 0.807 380 L CB 1.059 43.189 42.059 0.118 0.000 1.226 380 L HN 0.590 nan 8.230 nan 0.000 0.433 381 D N 1.614 122.074 120.400 0.100 0.000 2.697 381 D HA -0.111 4.532 4.640 0.005 0.000 0.238 381 D C -2.223 174.142 176.300 0.109 0.000 1.152 381 D CA -0.047 54.006 54.000 0.088 0.000 0.666 381 D CB -0.231 40.623 40.800 0.091 0.000 1.037 381 D HN 0.159 nan 8.370 nan 0.000 0.423 382 P HA 0.121 nan 4.420 nan 0.000 0.267 382 P C -0.028 177.292 177.300 0.034 0.000 1.205 382 P CA 0.346 63.508 63.100 0.102 0.000 0.765 382 P CB 0.595 32.315 31.700 0.034 0.000 0.828 383 R N 1.405 121.924 120.500 0.031 0.000 2.734 383 R HA 0.882 5.225 4.340 0.005 0.000 0.271 383 R C -1.000 175.259 176.300 -0.068 0.000 1.021 383 R CA -1.013 55.032 56.100 -0.092 0.000 0.893 383 R CB 1.359 31.557 30.300 -0.170 0.000 1.244 383 R HN 0.585 nan 8.270 nan 0.000 0.464 384 G N 0.542 109.223 108.800 -0.198 0.000 2.340 384 G HA2 0.355 4.318 3.960 0.005 0.000 0.298 384 G HA3 0.355 4.318 3.960 0.005 0.000 0.298 384 G C -1.996 172.942 174.900 0.063 0.000 1.498 384 G CA -1.033 44.081 45.100 0.024 0.000 0.847 384 G HN 0.626 nan 8.290 nan 0.000 0.594 385 R N 0.331 120.959 120.500 0.213 0.000 2.514 385 R HA 0.579 4.922 4.340 0.005 0.000 0.296 385 R C 0.958 177.318 176.300 0.099 0.000 1.012 385 R CA 0.861 57.052 56.100 0.151 0.000 0.897 385 R CB 1.192 31.620 30.300 0.213 0.000 1.184 385 R HN 2.407 nan 8.270 nan 0.000 0.440 386 G N 2.803 111.641 108.800 0.063 0.000 2.611 386 G HA2 -0.351 3.612 3.960 0.005 0.000 0.301 386 G HA3 -0.351 3.612 3.960 0.005 0.000 0.301 386 G C 0.112 175.052 174.900 0.068 0.000 1.233 386 G CA 0.164 45.296 45.100 0.053 0.000 0.993 386 G HN 0.453 nan 8.290 nan 0.000 0.553 387 L N 0.643 121.905 121.223 0.065 0.000 2.599 387 L HA 0.397 4.740 4.340 0.005 0.000 0.230 387 L C 1.978 178.905 176.870 0.095 0.000 1.141 387 L CA 0.835 55.721 54.840 0.076 0.000 0.877 387 L CB -0.561 41.535 42.059 0.062 0.000 1.009 387 L HN 0.579 nan 8.230 nan 0.000 0.447 388 M N 0.061 119.719 119.600 0.098 0.000 2.725 388 M HA 0.158 4.641 4.480 0.005 0.000 0.322 388 M C -0.927 175.476 176.300 0.172 0.000 1.393 388 M CA 0.104 55.476 55.300 0.121 0.000 1.452 388 M CB -0.198 32.456 32.600 0.092 0.000 1.242 388 M HN 0.092 nan 8.290 nan 0.000 0.487 389 C N 3.183 122.597 119.300 0.189 0.000 2.719 389 C HA 1.026 5.489 4.460 0.005 0.000 0.327 389 C C -0.115 175.059 174.990 0.308 0.000 1.238 389 C CA -0.609 58.528 59.018 0.199 0.000 1.727 389 C CB 1.587 29.377 27.740 0.084 0.000 2.256 389 C HN 0.889 nan 8.230 nan 0.000 0.489 390 A N 0.894 123.884 122.820 0.284 0.000 2.601 390 A HA 0.945 5.268 4.320 0.005 0.000 0.291 390 A C -1.377 176.384 177.584 0.295 0.000 1.075 390 A CA -0.443 51.752 52.037 0.264 0.000 0.671 390 A CB 0.974 20.046 19.000 0.121 0.000 1.277 390 A HN 1.403 nan 8.150 nan 0.000 0.417 391 F N -1.050 119.009 119.950 0.182 0.000 2.664 391 F HA 0.901 5.431 4.527 0.005 0.000 0.317 391 F C -0.262 175.581 175.800 0.073 0.000 1.108 391 F CA -0.796 57.268 58.000 0.107 0.000 0.957 391 F CB 1.217 40.281 39.000 0.107 0.000 1.365 391 F HN 0.459 nan 8.300 nan 0.000 0.475 392 S N 0.977 116.845 115.700 0.279 0.000 2.664 392 S HA 0.840 5.313 4.470 0.005 0.000 0.304 392 S C -1.012 173.734 174.600 0.244 0.000 1.099 392 S CA -0.665 57.618 58.200 0.139 0.000 1.003 392 S CB 1.910 65.165 63.200 0.091 0.000 1.092 392 S HN 0.571 nan 8.310 nan 0.000 0.525 393 L N 1.555 122.857 121.223 0.132 0.000 2.303 393 L HA 0.477 4.820 4.340 0.005 0.000 0.266 393 L C -1.780 175.139 176.870 0.081 0.000 1.011 393 L CA -2.002 52.916 54.840 0.130 0.000 0.818 393 L CB 0.882 43.004 42.059 0.105 0.000 1.326 393 L HN 0.368 nan 8.230 nan 0.000 0.435 394 P HA -0.102 nan 4.420 nan 0.000 0.216 394 P C -0.041 177.284 177.300 0.042 0.000 1.153 394 P CA 1.222 64.355 63.100 0.055 0.000 0.858 394 P CB 0.044 31.775 31.700 0.051 0.000 0.789 395 T N -6.985 107.590 114.554 0.035 0.000 2.887 395 T HA 0.375 4.728 4.350 0.005 0.000 0.292 395 T C 1.055 175.764 174.700 0.015 0.000 1.087 395 T CA 0.035 62.149 62.100 0.024 0.000 1.009 395 T CB 1.209 70.090 68.868 0.021 0.000 1.203 395 T HN -0.027 nan 8.240 nan 0.000 0.518 396 T N -0.960 113.598 114.554 0.007 0.000 2.951 396 T HA 0.067 4.420 4.350 0.005 0.000 0.268 396 T C 2.219 176.916 174.700 -0.006 0.000 1.073 396 T CA 1.272 63.369 62.100 -0.004 0.000 1.134 396 T CB -0.899 67.964 68.868 -0.008 0.000 0.884 396 T HN 0.863 nan 8.240 nan 0.000 0.479 397 A N 2.063 124.883 122.820 0.001 0.000 1.902 397 A HA -0.080 4.243 4.320 0.005 0.000 0.217 397 A C 2.221 179.807 177.584 0.004 0.000 1.181 397 A CA 1.799 53.836 52.037 0.000 0.000 0.623 397 A CB -0.845 18.158 19.000 0.005 0.000 0.818 397 A HN 0.553 nan 8.150 nan 0.000 0.443 398 D N -0.641 119.766 120.400 0.012 0.000 2.104 398 D HA -0.165 4.478 4.640 0.005 0.000 0.194 398 D C 2.111 178.419 176.300 0.014 0.000 0.994 398 D CA 1.084 55.095 54.000 0.019 0.000 0.830 398 D CB -0.355 40.464 40.800 0.033 0.000 0.959 398 D HN 0.270 nan 8.370 nan 0.000 0.452 399 R N 1.083 121.584 120.500 0.003 0.000 2.083 399 R HA -0.139 4.204 4.340 0.005 0.000 0.237 399 R C 1.355 177.634 176.300 -0.036 0.000 1.137 399 R CA 1.417 57.503 56.100 -0.024 0.000 0.951 399 R CB -0.473 29.802 30.300 -0.042 0.000 0.851 399 R HN 0.097 nan 8.270 nan 0.000 0.434 400 D N 0.234 120.615 120.400 -0.031 0.000 2.144 400 D HA -0.151 4.492 4.640 0.005 0.000 0.199 400 D C 1.825 178.111 176.300 -0.023 0.000 0.984 400 D CA 1.086 55.064 54.000 -0.037 0.000 0.834 400 D CB -0.157 40.623 40.800 -0.034 0.000 0.955 400 D HN 0.257 nan 8.370 nan 0.000 0.465 401 E N 0.410 120.605 120.200 -0.008 0.000 2.072 401 E HA -0.108 4.245 4.350 0.005 0.000 0.191 401 E C 1.936 178.544 176.600 0.014 0.000 0.985 401 E CA 0.333 56.736 56.400 0.005 0.000 0.801 401 E CB -0.406 29.300 29.700 0.010 0.000 0.750 401 E HN 0.171 nan 8.360 nan 0.000 0.452 402 L N 0.402 121.632 121.223 0.012 0.000 2.042 402 L HA -0.125 4.218 4.340 0.005 0.000 0.210 402 L C 2.144 179.027 176.870 0.021 0.000 1.076 402 L CA 1.701 56.555 54.840 0.024 0.000 0.749 402 L CB -0.405 41.679 42.059 0.042 0.000 0.893 402 L HN 0.259 nan 8.230 nan 0.000 0.432 403 I N -1.014 119.552 120.570 -0.006 0.000 2.252 403 I HA -0.272 3.901 4.170 0.005 0.000 0.245 403 I C 2.620 178.772 176.117 0.058 0.000 1.102 403 I CA 1.068 62.364 61.300 -0.006 0.000 1.385 403 I CB -0.357 37.606 38.000 -0.062 0.000 1.064 403 I HN 0.254 nan 8.210 nan 0.000 0.414 404 R N 0.346 120.873 120.500 0.044 0.000 2.081 404 R HA -0.174 4.169 4.340 0.005 0.000 0.235 404 R C 2.342 178.730 176.300 0.146 0.000 1.131 404 R CA 1.144 57.298 56.100 0.090 0.000 0.960 404 R CB -0.255 30.070 30.300 0.042 0.000 0.856 404 R HN 0.395 nan 8.270 nan 0.000 0.436 405 Q N 0.252 120.107 119.800 0.091 0.000 2.119 405 Q HA -0.095 4.248 4.340 0.005 0.000 0.201 405 Q C 2.099 178.151 176.000 0.086 0.000 0.972 405 Q CA 1.001 56.851 55.803 0.078 0.000 0.847 405 Q CB -0.107 28.658 28.738 0.046 0.000 0.903 405 Q HN 0.204 nan 8.270 nan 0.000 0.433 406 L N -0.260 121.023 121.223 0.099 0.000 2.093 406 L HA -0.122 4.221 4.340 0.005 0.000 0.208 406 L C 1.971 178.921 176.870 0.134 0.000 1.085 406 L CA 1.341 56.239 54.840 0.096 0.000 0.755 406 L CB -1.273 40.836 42.059 0.083 0.000 0.904 406 L HN 0.432 nan 8.230 nan 0.000 0.435 407 W N 0.753 122.067 121.300 0.023 0.000 2.335 407 W HA -0.259 4.404 4.660 0.005 0.000 0.311 407 W C 2.212 178.786 176.519 0.091 0.000 1.213 407 W CA 1.585 58.972 57.345 0.070 0.000 1.274 407 W CB -0.138 29.340 29.460 0.030 0.000 1.148 407 W HN 0.330 nan 8.180 nan 0.000 0.498 408 Q N -0.056 119.801 119.800 0.095 0.000 2.181 408 Q HA -0.194 4.149 4.340 0.005 0.000 0.205 408 Q C 1.909 177.840 176.000 -0.115 0.000 0.980 408 Q CA 1.367 57.162 55.803 -0.012 0.000 0.862 408 Q CB -0.316 28.457 28.738 0.059 0.000 0.905 408 Q HN 0.277 nan 8.270 nan 0.000 0.429 409 R N -0.260 120.187 120.500 -0.089 0.000 2.356 409 R HA 0.234 4.577 4.340 0.005 0.000 0.234 409 R C 0.353 176.538 176.300 -0.192 0.000 0.929 409 R CA 0.435 56.470 56.100 -0.108 0.000 1.084 409 R CB 0.397 30.676 30.300 -0.036 0.000 1.105 409 R HN 0.179 nan 8.270 nan 0.000 0.515 410 A N 0.097 122.710 122.820 -0.346 0.000 2.791 410 A HA -0.148 4.175 4.320 0.005 0.000 0.292 410 A C -0.091 177.386 177.584 -0.178 0.000 1.487 410 A CA 0.635 52.340 52.037 -0.553 0.000 0.760 410 A CB -1.862 16.647 19.000 -0.819 0.000 1.031 410 A HN 0.101 nan 8.150 nan 0.000 0.503 411 V N 0.603 120.500 119.914 -0.029 0.000 2.487 411 V HA 0.546 4.669 4.120 0.005 0.000 0.298 411 V C 0.226 176.400 176.094 0.134 0.000 1.028 411 V CA -0.336 61.999 62.300 0.058 0.000 0.860 411 V CB 1.811 33.668 31.823 0.058 0.000 0.991 411 V HN 0.424 nan 8.190 nan 0.000 0.427 412 I N 6.271 126.928 120.570 0.144 0.000 2.304 412 I HA 0.563 4.736 4.170 0.005 0.000 0.291 412 I C -0.062 176.091 176.117 0.060 0.000 1.018 412 I CA -0.528 60.859 61.300 0.144 0.000 1.260 412 I CB 1.361 39.430 38.000 0.115 0.000 1.390 412 I HN 0.528 nan 8.210 nan 0.000 0.475 413 V N 4.724 124.627 119.914 -0.019 0.000 3.074 413 V HA 0.657 4.780 4.120 0.005 0.000 0.314 413 V C -0.711 175.314 176.094 -0.114 0.000 1.117 413 V CA -0.947 61.277 62.300 -0.126 0.000 1.014 413 V CB 2.261 33.880 31.823 -0.341 0.000 1.057 413 V HN 0.537 nan 8.190 nan 0.000 0.438 414 L N 2.802 123.956 121.223 -0.116 0.000 2.334 414 L HA 0.642 4.985 4.340 0.005 0.000 0.273 414 L C -2.298 174.484 176.870 -0.147 0.000 1.013 414 L CA -1.903 52.883 54.840 -0.090 0.000 0.816 414 L CB 2.704 44.766 42.059 0.005 0.000 1.278 414 L HN 0.549 nan 8.230 nan 0.000 0.431 415 P HA 0.331 nan 4.420 nan 0.000 0.276 415 P C -1.428 175.801 177.300 -0.118 0.000 1.252 415 P CA -0.380 62.639 63.100 -0.134 0.000 0.802 415 P CB 1.574 33.207 31.700 -0.112 0.000 1.035 416 A N 0.472 123.223 122.820 -0.116 0.000 2.520 416 A HA 0.705 5.028 4.320 0.005 0.000 0.298 416 A C 0.321 177.855 177.584 -0.084 0.000 1.051 416 A CA -0.062 51.914 52.037 -0.101 0.000 0.690 416 A CB 0.998 19.938 19.000 -0.100 0.000 1.281 416 A HN 0.841 nan 8.150 nan 0.000 0.402 417 G N 0.639 109.398 108.800 -0.068 0.000 2.581 417 G HA2 0.108 4.071 3.960 0.005 0.000 0.291 417 G HA3 0.108 4.071 3.960 0.005 0.000 0.291 417 G C 1.239 176.117 174.900 -0.037 0.000 1.277 417 G CA 1.351 46.424 45.100 -0.046 0.000 0.959 417 G HN 2.271 nan 8.290 nan 0.000 0.554 418 A N -0.994 121.811 122.820 -0.025 0.000 1.943 418 A HA 0.381 4.704 4.320 0.005 0.000 0.213 418 A C 1.636 179.207 177.584 -0.022 0.000 1.181 418 A CA 2.291 54.319 52.037 -0.015 0.000 0.653 418 A CB -0.059 18.942 19.000 0.002 0.000 0.833 418 A HN 1.436 nan 8.150 nan 0.000 0.451 419 D N -2.875 117.508 120.400 -0.029 0.000 2.563 419 D HA 0.153 4.796 4.640 0.005 0.000 0.256 419 D C -0.165 176.102 176.300 -0.056 0.000 1.400 419 D CA -0.005 53.979 54.000 -0.026 0.000 0.800 419 D CB -0.647 40.156 40.800 0.006 0.000 1.145 419 D HN 0.007 nan 8.370 nan 0.000 0.501 420 T N 0.408 114.909 114.554 -0.089 0.000 2.867 420 T HA 0.552 4.905 4.350 0.005 0.000 0.282 420 T C -0.256 174.307 174.700 -0.227 0.000 1.000 420 T CA -0.496 61.519 62.100 -0.142 0.000 1.042 420 T CB 2.230 71.034 68.868 -0.107 0.000 0.973 420 T HN -0.119 nan 8.240 nan 0.000 0.465 421 V N 5.096 124.772 119.914 -0.396 0.000 2.417 421 V HA 0.508 4.631 4.120 0.005 0.000 0.291 421 V C 0.266 176.097 176.094 -0.439 0.000 1.024 421 V CA -0.905 61.096 62.300 -0.497 0.000 0.861 421 V CB 1.257 32.609 31.823 -0.786 0.000 0.985 421 V HN 0.793 nan 8.190 nan 0.000 0.436 422 R N 3.608 123.908 120.500 -0.333 0.000 2.589 422 R HA 0.656 4.999 4.340 0.005 0.000 0.293 422 R C -1.703 174.432 176.300 -0.276 0.000 0.963 422 R CA -0.547 55.452 56.100 -0.167 0.000 0.905 422 R CB 1.509 31.766 30.300 -0.072 0.000 1.144 422 R HN 0.374 nan 8.270 nan 0.000 0.459 423 F N 1.669 121.618 119.950 -0.002 0.000 2.427 423 F HA 0.458 4.988 4.527 0.005 0.000 0.346 423 F C 0.568 176.385 175.800 0.029 0.000 1.120 423 F CA -0.894 57.125 58.000 0.030 0.000 1.033 423 F CB 1.535 40.570 39.000 0.058 0.000 1.126 423 F HN 0.281 nan 8.300 nan 0.000 0.462 424 R N 3.461 124.050 120.500 0.148 0.000 2.629 424 R HA 0.282 4.625 4.340 0.005 0.000 0.277 424 R C -2.986 173.345 176.300 0.052 0.000 1.637 424 R CA -1.783 54.366 56.100 0.081 0.000 1.663 424 R CB 0.555 30.868 30.300 0.021 0.000 1.228 424 R HN 0.294 nan 8.270 nan 0.000 0.632 425 P HA 0.259 nan 4.420 nan 0.000 0.276 425 P C -2.481 174.812 177.300 -0.013 0.000 1.252 425 P CA -1.505 61.615 63.100 0.034 0.000 0.802 425 P CB 0.287 32.026 31.700 0.065 0.000 1.035 426 P HA 0.169 nan 4.420 nan 0.000 0.274 426 P C 1.192 178.461 177.300 -0.051 0.000 1.246 426 P CA -0.190 62.878 63.100 -0.054 0.000 0.795 426 P CB 0.701 32.360 31.700 -0.068 0.000 1.006 427 L N 0.473 121.667 121.223 -0.048 0.000 2.265 427 L HA -0.117 4.226 4.340 0.005 0.000 0.215 427 L C 1.942 178.741 176.870 -0.118 0.000 1.117 427 L CA 1.950 56.755 54.840 -0.057 0.000 0.782 427 L CB -1.285 40.756 42.059 -0.030 0.000 0.914 427 L HN 0.495 nan 8.230 nan 0.000 0.441 428 T N -3.674 110.812 114.554 -0.114 0.000 3.107 428 T HA 0.113 4.466 4.350 0.005 0.000 0.249 428 T C 0.703 175.306 174.700 -0.162 0.000 1.096 428 T CA -0.294 61.724 62.100 -0.138 0.000 1.012 428 T CB -0.277 68.540 68.868 -0.086 0.000 0.977 428 T HN 0.016 nan 8.240 nan 0.000 0.527 429 V N 3.885 123.705 119.914 -0.157 0.000 2.814 429 V HA 0.287 4.410 4.120 0.005 0.000 0.307 429 V C 0.640 176.629 176.094 -0.174 0.000 1.089 429 V CA 0.032 62.261 62.300 -0.119 0.000 1.212 429 V CB 0.466 32.255 31.823 -0.057 0.000 0.912 429 V HN 0.816 nan 8.190 nan 0.000 0.497 430 S N 3.382 119.057 115.700 -0.042 0.000 2.687 430 S HA 0.327 4.800 4.470 0.005 0.000 0.283 430 S C 1.248 175.908 174.600 0.099 0.000 1.170 430 S CA 0.054 58.279 58.200 0.042 0.000 1.008 430 S CB 1.496 64.719 63.200 0.039 0.000 1.026 430 S HN 1.091 nan 8.310 nan 0.000 0.541 431 T N -1.470 113.108 114.554 0.040 0.000 2.867 431 T HA -0.006 4.347 4.350 0.005 0.000 0.268 431 T C 1.949 176.601 174.700 -0.080 0.000 1.057 431 T CA 0.946 62.902 62.100 -0.240 0.000 1.136 431 T CB -0.951 67.445 68.868 -0.786 0.000 0.874 431 T HN 0.879 nan 8.240 nan 0.000 0.466 432 A N 1.894 124.704 122.820 -0.018 0.000 1.933 432 A HA -0.074 4.249 4.320 0.005 0.000 0.218 432 A C 2.288 179.921 177.584 0.082 0.000 1.175 432 A CA 1.632 53.693 52.037 0.040 0.000 0.628 432 A CB -0.690 18.333 19.000 0.040 0.000 0.814 432 A HN 0.654 nan 8.150 nan 0.000 0.444 433 E N -0.342 119.908 120.200 0.084 0.000 2.072 433 E HA -0.124 4.229 4.350 0.005 0.000 0.191 433 E C 1.828 178.483 176.600 0.091 0.000 0.985 433 E CA 1.166 57.618 56.400 0.087 0.000 0.801 433 E CB -0.270 29.457 29.700 0.045 0.000 0.750 433 E HN 0.697 nan 8.360 nan 0.000 0.452 434 I N 1.552 122.189 120.570 0.112 0.000 2.226 434 I HA -0.279 3.894 4.170 0.005 0.000 0.245 434 I C 1.778 177.991 176.117 0.160 0.000 1.100 434 I CA 1.010 62.400 61.300 0.150 0.000 1.374 434 I CB -0.210 37.925 38.000 0.225 0.000 1.057 434 I HN 0.055 nan 8.210 nan 0.000 0.413 435 D N 1.093 121.602 120.400 0.181 0.000 2.123 435 D HA -0.174 4.469 4.640 0.005 0.000 0.196 435 D C 2.285 178.651 176.300 0.110 0.000 0.992 435 D CA 1.649 55.741 54.000 0.153 0.000 0.833 435 D CB -0.252 40.637 40.800 0.148 0.000 0.954 435 D HN 0.365 nan 8.370 nan 0.000 0.455 436 A N 1.048 123.932 122.820 0.107 0.000 1.940 436 A HA -0.092 4.231 4.320 0.005 0.000 0.219 436 A C 2.315 179.960 177.584 0.101 0.000 1.176 436 A CA 2.357 54.452 52.037 0.097 0.000 0.631 436 A CB -0.649 18.418 19.000 0.111 0.000 0.814 436 A HN 0.254 nan 8.150 nan 0.000 0.446 437 A N -0.215 122.679 122.820 0.123 0.000 1.898 437 A HA 0.010 4.333 4.320 0.005 0.000 0.216 437 A C 1.998 179.692 177.584 0.183 0.000 1.181 437 A CA 1.463 53.603 52.037 0.172 0.000 0.620 437 A CB -0.415 18.735 19.000 0.251 0.000 0.819 437 A HN 0.398 nan 8.150 nan 0.000 0.442 438 I N 0.157 120.807 120.570 0.133 0.000 2.226 438 I HA -0.222 3.951 4.170 0.005 0.000 0.245 438 I C 2.941 179.104 176.117 0.077 0.000 1.100 438 I CA 1.423 62.778 61.300 0.091 0.000 1.374 438 I CB -1.642 36.377 38.000 0.032 0.000 1.057 438 I HN 0.357 nan 8.210 nan 0.000 0.413 439 A N 0.990 123.854 122.820 0.074 0.000 1.940 439 A HA -0.152 4.171 4.320 0.005 0.000 0.219 439 A C 2.568 180.186 177.584 0.056 0.000 1.176 439 A CA 2.092 54.165 52.037 0.061 0.000 0.631 439 A CB -0.749 18.285 19.000 0.057 0.000 0.814 439 A HN 0.426 nan 8.150 nan 0.000 0.446 440 A N -0.674 122.187 122.820 0.067 0.000 1.930 440 A HA 0.034 4.357 4.320 0.005 0.000 0.217 440 A C 2.218 179.836 177.584 0.058 0.000 1.175 440 A CA 1.718 53.790 52.037 0.058 0.000 0.627 440 A CB -0.817 18.222 19.000 0.065 0.000 0.815 440 A HN 0.386 nan 8.150 nan 0.000 0.443 441 V N -0.087 119.878 119.914 0.085 0.000 2.358 441 V HA -0.252 3.871 4.120 0.005 0.000 0.246 441 V C 2.600 178.663 176.094 -0.051 0.000 1.047 441 V CA 2.162 64.501 62.300 0.065 0.000 1.035 441 V CB -0.822 31.094 31.823 0.154 0.000 0.658 441 V HN 0.518 nan 8.190 nan 0.000 0.452 442 R N 0.028 120.510 120.500 -0.030 0.000 2.091 442 R HA -0.154 4.189 4.340 0.005 0.000 0.238 442 R C 2.600 178.895 176.300 -0.008 0.000 1.136 442 R CA 1.807 57.891 56.100 -0.026 0.000 0.959 442 R CB -0.498 29.854 30.300 0.086 0.000 0.856 442 R HN 0.460 nan 8.270 nan 0.000 0.437 443 S N 0.411 116.119 115.700 0.014 0.000 2.368 443 S HA -0.132 4.341 4.470 0.005 0.000 0.225 443 S C 1.995 176.595 174.600 -0.000 0.000 1.030 443 S CA 1.299 59.510 58.200 0.019 0.000 0.999 443 S CB -0.097 63.116 63.200 0.021 0.000 0.844 443 S HN 0.495 nan 8.310 nan 0.000 0.459 444 A N 0.973 123.783 122.820 -0.017 0.000 1.970 444 A HA 0.155 4.478 4.320 0.005 0.000 0.216 444 A C 2.057 179.609 177.584 -0.053 0.000 1.170 444 A CA 0.672 52.700 52.037 -0.016 0.000 0.645 444 A CB -0.531 18.474 19.000 0.007 0.000 0.816 444 A HN 0.424 nan 8.150 nan 0.000 0.447 445 L N -0.395 120.739 121.223 -0.148 0.000 2.017 445 L HA -0.127 4.216 4.340 0.005 0.000 0.208 445 L C -0.479 176.325 176.870 -0.110 0.000 1.073 445 L CA 1.560 56.250 54.840 -0.249 0.000 0.745 445 L CB -1.346 40.275 42.059 -0.730 0.000 0.894 445 L HN 0.222 nan 8.230 nan 0.000 0.432 446 P HA -0.145 nan 4.420 nan 0.000 0.218 446 P C 1.824 179.147 177.300 0.039 0.000 1.148 446 P CA 1.141 64.284 63.100 0.071 0.000 0.822 446 P CB 0.028 31.789 31.700 0.102 0.000 0.784 447 V N -0.109 119.816 119.914 0.019 0.000 2.427 447 V HA -0.181 3.942 4.120 0.005 0.000 0.248 447 V C 2.554 178.658 176.094 0.017 0.000 1.051 447 V CA 2.032 64.344 62.300 0.019 0.000 1.048 447 V CB -1.488 30.345 31.823 0.017 0.000 0.666 447 V HN 0.085 nan 8.190 nan 0.000 0.456 448 V N -0.408 119.511 119.914 0.008 0.000 2.453 448 V HA -0.066 4.057 4.120 0.005 0.000 0.247 448 V C 1.667 177.774 176.094 0.021 0.000 1.048 448 V CA 1.391 63.699 62.300 0.012 0.000 1.049 448 V CB -1.468 30.360 31.823 0.008 0.000 0.672 448 V HN 0.664 nan 8.190 nan 0.000 0.457 449 T N 0.000 114.570 114.554 0.027 0.000 3.816 449 T HA 0.000 4.353 4.350 0.005 0.000 0.228 449 T CA 0.000 62.126 62.100 0.043 0.000 1.349 449 T CB 0.000 68.910 68.868 0.070 0.000 0.612 449 T HN 0.000 nan 8.240 nan 0.000 0.658