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 3ipp_1_B DATA FIRST_RESID 20 DATA SEQUENCE SSWAAELAKP LTLDQLQQQN GKAIDTRPSA FYNGWPQTLN GPSGHELAAL DATA SEQUENCE NLSASWLDKM STEQLNAWIK QHNLKTDAPV ALYGNDKDVD AVKTRLQKAG DATA SEQUENCE LTHISILSDA LSEPSRLQKL PHFEQLVYPQ WLHDLQQGKE VTAKPAGDWK DATA SEQUENCE VIEAAWGAPK LYLISHIPGA DYIDTNEVES EPLWNKVSDE QLKAMLAKHG DATA SEQUENCE IRHDTTVILY GRDVYAAARV AQIMLYAGVK DVRLLDGGWQ TWSDAGLPVE DATA SEQUENCE RGTPPKVKAE PDFGVKIPAQ PQLMLDMEQA RGLLHRQDAS LVSIRSWPEF DATA SEQUENCE IGTTSGYSYI KPKGEIAGAR WGHAGSDSTH MEDFHNPDGT MRSADDITAM DATA SEQUENCE WKAWNIKPEQ QVSFYCGTGW RASETFMYAR AMGWKNVSVY DGGWYEWSSD DATA SEQUENCE PKNPVATGER GPDSSK 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 20 S HA 0.000 nan 4.470 nan 0.000 0.327 20 S C 0.000 174.552 174.600 -0.079 0.000 1.055 20 S CA 0.000 58.185 58.200 -0.025 0.000 1.107 20 S CB 0.000 63.172 63.200 -0.047 0.000 0.593 21 S N 0.345 115.933 115.700 -0.188 0.000 2.522 21 S HA 0.076 4.547 4.470 0.002 0.000 0.227 21 S C 1.094 175.400 174.600 -0.491 0.000 0.986 21 S CA 0.204 58.180 58.200 -0.373 0.000 0.929 21 S CB -0.661 62.227 63.200 -0.521 0.000 0.769 21 S HN 0.693 nan 8.310 nan 0.000 0.529 22 W N 1.864 123.157 121.300 -0.013 0.000 2.630 22 W HA 0.548 5.210 4.660 0.002 0.000 0.271 22 W C 1.334 177.846 176.519 -0.011 0.000 1.244 22 W CA -0.284 57.054 57.345 -0.011 0.000 1.353 22 W CB -0.111 29.343 29.460 -0.009 0.000 1.080 22 W HN 0.270 nan 8.180 nan 0.000 0.594 23 A N 1.044 123.961 122.820 0.161 0.000 2.498 23 A HA 0.488 4.809 4.320 0.002 0.000 0.239 23 A C 0.656 178.268 177.584 0.047 0.000 1.068 23 A CA 0.802 52.893 52.037 0.089 0.000 0.766 23 A CB -0.153 18.881 19.000 0.057 0.000 1.003 23 A HN 0.873 nan 8.150 nan 0.000 0.497 24 A N 1.831 124.676 122.820 0.042 0.000 3.240 24 A HA 0.182 4.504 4.320 0.002 0.000 0.205 24 A C 0.174 177.778 177.584 0.032 0.000 2.200 24 A CA 0.370 52.436 52.037 0.048 0.000 1.861 24 A CB -1.567 17.472 19.000 0.064 0.000 0.315 24 A HN 0.725 nan 8.150 nan 0.000 0.818 25 E N -1.044 119.171 120.200 0.024 0.000 2.564 25 E HA 0.350 4.702 4.350 0.002 0.000 0.203 25 E C 0.031 176.637 176.600 0.009 0.000 0.867 25 E CA 0.628 57.037 56.400 0.016 0.000 1.250 25 E CB 0.314 30.023 29.700 0.014 0.000 1.215 25 E HN 0.708 nan 8.360 nan 0.000 0.566 26 L N 0.767 121.999 121.223 0.015 0.000 2.334 26 L HA 0.625 4.966 4.340 0.002 0.000 0.273 26 L C -0.211 176.679 176.870 0.033 0.000 1.013 26 L CA -0.576 54.275 54.840 0.018 0.000 0.816 26 L CB 1.534 43.601 42.059 0.013 0.000 1.278 26 L HN 0.027 nan 8.230 nan 0.000 0.431 27 A N 3.318 126.168 122.820 0.050 0.000 2.327 27 A HA 0.308 4.629 4.320 0.002 0.000 0.255 27 A C -0.268 177.341 177.584 0.041 0.000 1.099 27 A CA -0.360 51.717 52.037 0.067 0.000 0.801 27 A CB 0.088 19.155 19.000 0.113 0.000 1.062 27 A HN 0.651 nan 8.150 nan 0.000 0.496 28 K N 1.248 121.668 120.400 0.033 0.000 2.451 28 K HA 0.125 4.446 4.320 0.002 0.000 0.280 28 K C -2.567 174.043 176.600 0.017 0.000 1.020 28 K CA -0.917 55.381 56.287 0.019 0.000 1.008 28 K CB 0.020 32.527 32.500 0.011 0.000 0.917 28 K HN 0.305 nan 8.250 nan 0.000 0.478 29 P HA 0.030 nan 4.420 nan 0.000 0.267 29 P C -0.720 176.586 177.300 0.010 0.000 1.201 29 P CA 0.119 63.227 63.100 0.014 0.000 0.775 29 P CB 0.377 32.083 31.700 0.009 0.000 0.854 30 L N 0.766 121.996 121.223 0.012 0.000 2.401 30 L HA 0.449 4.790 4.340 0.002 0.000 0.266 30 L C 0.755 177.626 176.870 0.003 0.000 0.991 30 L CA -0.824 54.020 54.840 0.007 0.000 0.818 30 L CB 2.259 44.324 42.059 0.011 0.000 1.321 30 L HN 0.363 nan 8.230 nan 0.000 0.413 31 T N -1.158 113.393 114.554 -0.005 0.000 2.868 31 T HA 0.177 4.529 4.350 0.002 0.000 0.292 31 T C 0.998 175.692 174.700 -0.010 0.000 1.028 31 T CA -0.601 61.491 62.100 -0.014 0.000 1.059 31 T CB 1.170 70.028 68.868 -0.017 0.000 0.991 31 T HN 0.473 nan 8.240 nan 0.000 0.531 32 L N 0.973 122.183 121.223 -0.021 0.000 2.043 32 L HA -0.093 4.248 4.340 0.002 0.000 0.212 32 L C 2.025 178.891 176.870 -0.007 0.000 1.075 32 L CA 2.035 56.867 54.840 -0.014 0.000 0.752 32 L CB -1.055 40.986 42.059 -0.031 0.000 0.891 32 L HN 0.752 nan 8.230 nan 0.000 0.432 33 D N -0.961 119.432 120.400 -0.012 0.000 2.123 33 D HA -0.215 4.426 4.640 0.002 0.000 0.196 33 D C 2.212 178.508 176.300 -0.006 0.000 0.992 33 D CA 1.402 55.396 54.000 -0.010 0.000 0.833 33 D CB -0.112 40.680 40.800 -0.013 0.000 0.954 33 D HN 0.529 nan 8.370 nan 0.000 0.455 34 Q N -0.247 119.549 119.800 -0.007 0.000 2.046 34 Q HA -0.108 4.233 4.340 0.002 0.000 0.200 34 Q C 2.250 178.249 176.000 -0.002 0.000 0.975 34 Q CA 0.585 56.384 55.803 -0.007 0.000 0.836 34 Q CB -0.171 28.562 28.738 -0.008 0.000 0.896 34 Q HN 0.162 nan 8.270 nan 0.000 0.428 35 L N 1.012 122.238 121.223 0.005 0.000 2.042 35 L HA -0.263 4.079 4.340 0.002 0.000 0.210 35 L C 2.073 178.951 176.870 0.012 0.000 1.076 35 L CA 1.874 56.722 54.840 0.013 0.000 0.749 35 L CB -0.274 41.802 42.059 0.028 0.000 0.893 35 L HN 0.200 nan 8.230 nan 0.000 0.432 36 Q N -1.356 118.451 119.800 0.010 0.000 2.119 36 Q HA -0.247 4.094 4.340 0.002 0.000 0.201 36 Q C 2.285 178.288 176.000 0.004 0.000 0.972 36 Q CA 1.601 57.410 55.803 0.010 0.000 0.847 36 Q CB -0.170 28.573 28.738 0.008 0.000 0.903 36 Q HN 0.621 nan 8.270 nan 0.000 0.433 37 Q N 0.648 120.447 119.800 -0.001 0.000 2.124 37 Q HA -0.196 4.145 4.340 0.002 0.000 0.202 37 Q C 1.203 177.200 176.000 -0.006 0.000 0.977 37 Q CA 1.274 57.075 55.803 -0.004 0.000 0.850 37 Q CB 0.219 28.952 28.738 -0.007 0.000 0.901 37 Q HN 0.384 nan 8.270 nan 0.000 0.429 38 Q N -0.159 119.638 119.800 -0.006 0.000 2.280 38 Q HA 0.063 4.405 4.340 0.002 0.000 0.202 38 Q C -0.468 175.530 176.000 -0.003 0.000 0.903 38 Q CA -0.223 55.575 55.803 -0.010 0.000 0.948 38 Q CB 0.562 29.289 28.738 -0.018 0.000 1.058 38 Q HN 0.324 nan 8.270 nan 0.000 0.493 39 N N 0.506 119.208 118.700 0.003 0.000 2.710 39 N HA -0.163 4.578 4.740 0.002 0.000 0.249 39 N C -0.001 175.517 175.510 0.014 0.000 1.059 39 N CA 1.029 54.084 53.050 0.008 0.000 0.720 39 N CB -1.282 37.208 38.487 0.005 0.000 0.983 39 N HN 0.480 nan 8.380 nan 0.000 0.544 40 G N -0.443 108.368 108.800 0.018 0.000 2.535 40 G HA2 0.486 4.448 3.960 0.002 0.000 0.282 40 G HA3 0.486 4.448 3.960 0.002 0.000 0.282 40 G C -0.037 174.885 174.900 0.038 0.000 1.350 40 G CA -0.339 44.777 45.100 0.027 0.000 1.039 40 G HN 0.179 nan 8.290 nan 0.000 0.509 41 K N -0.801 119.627 120.400 0.047 0.000 2.324 41 K HA 0.612 4.933 4.320 0.002 0.000 0.253 41 K C -0.380 176.268 176.600 0.079 0.000 0.932 41 K CA -0.446 55.875 56.287 0.057 0.000 0.799 41 K CB 2.158 34.684 32.500 0.043 0.000 1.154 41 K HN 0.610 nan 8.250 nan 0.000 0.425 42 A N 3.593 126.478 122.820 0.109 0.000 2.312 42 A HA 0.700 5.021 4.320 0.002 0.000 0.328 42 A C -0.696 176.956 177.584 0.112 0.000 1.158 42 A CA -0.646 51.486 52.037 0.158 0.000 0.821 42 A CB 0.338 19.494 19.000 0.260 0.000 1.170 42 A HN 0.713 nan 8.150 nan 0.000 0.490 43 I N 1.945 122.534 120.570 0.032 0.000 2.468 43 I HA 0.199 4.370 4.170 0.002 0.000 0.285 43 I C -1.019 174.846 176.117 -0.420 0.000 1.039 43 I CA -0.575 60.660 61.300 -0.108 0.000 1.074 43 I CB 1.924 39.889 38.000 -0.058 0.000 1.228 43 I HN 0.599 nan 8.210 nan 0.000 0.436 44 D N 4.806 124.874 120.400 -0.552 0.000 2.316 44 D HA 0.099 4.740 4.640 0.002 0.000 0.245 44 D C 1.046 177.001 176.300 -0.575 0.000 1.171 44 D CA -0.004 53.465 54.000 -0.886 0.000 0.856 44 D CB 1.464 42.047 40.800 -0.362 0.000 1.090 44 D HN 0.661 nan 8.370 nan 0.000 0.476 45 T N 0.867 115.103 114.554 -0.530 0.000 3.122 45 T HA 0.196 4.548 4.350 0.002 0.000 0.250 45 T C 0.951 175.421 174.700 -0.382 0.000 1.067 45 T CA -0.294 61.540 62.100 -0.442 0.000 0.966 45 T CB 0.265 68.931 68.868 -0.336 0.000 1.002 45 T HN 0.188 nan 8.240 nan 0.000 0.542 46 R N 1.851 122.182 120.500 -0.282 0.000 2.615 46 R HA 0.408 4.750 4.340 0.002 0.000 0.270 46 R C -2.599 173.607 176.300 -0.156 0.000 1.081 46 R CA -2.070 53.956 56.100 -0.123 0.000 1.154 46 R CB -0.146 30.181 30.300 0.046 0.000 1.063 46 R HN 0.158 nan 8.270 nan 0.000 0.519 47 P HA -0.106 nan 4.420 nan 0.000 0.269 47 P C 0.449 177.713 177.300 -0.060 0.000 1.211 47 P CA 0.334 63.374 63.100 -0.100 0.000 0.781 47 P CB 0.590 32.253 31.700 -0.062 0.000 0.877 48 S N 1.662 117.361 115.700 -0.001 0.000 2.399 48 S HA -0.208 4.264 4.470 0.002 0.000 0.231 48 S C 1.927 176.569 174.600 0.069 0.000 1.022 48 S CA 1.096 59.366 58.200 0.117 0.000 0.983 48 S CB -1.418 61.932 63.200 0.251 0.000 0.803 48 S HN 0.467 nan 8.310 nan 0.000 0.480 49 A N 1.482 124.184 122.820 -0.197 0.000 1.915 49 A HA -0.069 4.252 4.320 0.002 0.000 0.220 49 A C 1.895 179.353 177.584 -0.209 0.000 1.198 49 A CA 2.002 53.824 52.037 -0.359 0.000 0.647 49 A CB -1.139 17.074 19.000 -1.311 0.000 0.825 49 A HN 0.620 nan 8.150 nan 0.000 0.456 50 F N -2.753 117.198 119.950 0.003 0.000 2.270 50 F HA 0.062 4.591 4.527 0.002 0.000 0.295 50 F C 2.118 177.966 175.800 0.080 0.000 1.087 50 F CA 0.420 58.432 58.000 0.021 0.000 1.365 50 F CB -1.212 37.772 39.000 -0.028 0.000 1.056 50 F HN 0.348 nan 8.300 nan 0.000 0.506 51 Y N 2.007 122.412 120.300 0.174 0.000 2.102 51 Y HA -0.340 4.212 4.550 0.002 0.000 0.280 51 Y C 2.143 178.198 175.900 0.260 0.000 1.178 51 Y CA 2.033 60.238 58.100 0.174 0.000 1.146 51 Y CB -0.749 37.730 38.460 0.032 0.000 0.968 51 Y HN -0.027 nan 8.280 nan 0.000 0.504 52 N N -0.409 118.412 118.700 0.203 0.000 2.381 52 N HA -0.007 4.734 4.740 0.002 0.000 0.182 52 N C 1.577 177.035 175.510 -0.086 0.000 1.025 52 N CA 1.547 54.661 53.050 0.107 0.000 0.888 52 N CB -0.044 38.565 38.487 0.202 0.000 0.965 52 N HN 0.651 nan 8.380 nan 0.000 0.438 53 G N -1.360 107.281 108.800 -0.265 0.000 2.813 53 G HA2 -0.160 3.802 3.960 0.002 0.000 0.194 53 G HA3 -0.160 3.802 3.960 0.002 0.000 0.194 53 G C -0.642 173.541 174.900 -1.194 0.000 1.010 53 G CA -0.650 43.968 45.100 -0.804 0.000 0.771 53 G HN 0.184 nan 8.290 nan 0.000 0.485 54 W N 3.670 124.564 121.300 -0.676 0.000 2.347 54 W HA 0.433 5.094 4.660 0.002 0.000 0.333 54 W C -1.576 174.959 176.519 0.026 0.000 1.383 54 W CA -0.943 56.245 57.345 -0.261 0.000 1.283 54 W CB 0.335 29.784 29.460 -0.019 0.000 1.253 54 W HN 0.046 nan 8.180 nan 0.000 0.563 55 P HA 0.058 nan 4.420 nan 0.000 0.281 55 P C -0.219 177.262 177.300 0.302 0.000 1.249 55 P CA -0.038 63.194 63.100 0.221 0.000 0.810 55 P CB 1.154 32.942 31.700 0.147 0.000 1.008 56 Q N -0.269 119.557 119.800 0.043 0.000 2.369 56 Q HA 0.043 4.385 4.340 0.002 0.000 0.206 56 Q C 0.025 176.039 176.000 0.022 0.000 0.963 56 Q CA 1.101 56.821 55.803 -0.139 0.000 0.894 56 Q CB 0.042 28.559 28.738 -0.368 0.000 0.965 56 Q HN 0.519 nan 8.270 nan 0.000 0.475 57 T N 0.020 114.617 114.554 0.071 0.000 2.916 57 T HA 0.317 4.669 4.350 0.002 0.000 0.305 57 T C -0.989 173.783 174.700 0.121 0.000 1.119 57 T CA -0.824 61.324 62.100 0.081 0.000 1.008 57 T CB 1.906 70.794 68.868 0.034 0.000 1.129 57 T HN -0.015 nan 8.240 nan 0.000 0.480 58 L N 3.155 124.456 121.223 0.130 0.000 2.578 58 L HA 0.141 4.482 4.340 0.002 0.000 0.279 58 L C 0.752 177.685 176.870 0.105 0.000 1.227 58 L CA 1.211 56.137 54.840 0.143 0.000 0.900 58 L CB -0.630 41.501 42.059 0.121 0.000 1.144 58 L HN 0.906 nan 8.230 nan 0.000 0.496 59 N N 0.568 119.335 118.700 0.112 0.000 2.815 59 N HA -0.201 4.540 4.740 0.002 0.000 0.247 59 N C 0.546 176.086 175.510 0.050 0.000 1.030 59 N CA 0.746 53.842 53.050 0.076 0.000 0.881 59 N CB -1.387 37.135 38.487 0.059 0.000 1.134 59 N HN 0.844 nan 8.380 nan 0.000 0.582 60 G N 0.650 109.481 108.800 0.051 0.000 2.653 60 G HA2 0.448 4.409 3.960 0.002 0.000 0.265 60 G HA3 0.448 4.409 3.960 0.002 0.000 0.265 60 G C -2.127 172.774 174.900 0.001 0.000 1.237 60 G CA -0.716 44.396 45.100 0.020 0.000 0.946 60 G HN -0.065 nan 8.290 nan 0.000 0.522 61 P HA 0.124 nan 4.420 nan 0.000 0.263 61 P C -0.392 176.873 177.300 -0.060 0.000 1.175 61 P CA 0.401 63.473 63.100 -0.046 0.000 0.761 61 P CB 0.871 32.539 31.700 -0.053 0.000 0.794 62 S N 2.404 118.044 115.700 -0.102 0.000 2.640 62 S HA 0.687 5.158 4.470 0.002 0.000 0.320 62 S C -0.023 174.444 174.600 -0.223 0.000 1.097 62 S CA 0.420 58.508 58.200 -0.188 0.000 1.092 62 S CB -0.316 62.755 63.200 -0.216 0.000 0.988 62 S HN 0.891 nan 8.310 nan 0.000 0.470 63 G N 3.955 112.632 108.800 -0.205 0.000 2.466 63 G HA2 0.096 4.058 3.960 0.002 0.000 0.316 63 G HA3 0.096 4.058 3.960 0.002 0.000 0.316 63 G C -1.041 173.774 174.900 -0.143 0.000 1.270 63 G CA -0.073 44.876 45.100 -0.251 0.000 0.982 63 G HN 1.460 nan 8.290 nan 0.000 0.506 64 H N -0.881 118.097 119.070 -0.152 0.000 2.834 64 H HA 0.824 5.381 4.556 0.002 0.000 0.369 64 H C -0.236 175.089 175.328 -0.005 0.000 1.174 64 H CA -0.784 55.258 56.048 -0.009 0.000 1.165 64 H CB 1.091 30.784 29.762 -0.116 0.000 1.820 64 H HN 0.521 nan 8.280 nan 0.000 0.558 65 E N 0.773 121.095 120.200 0.204 0.000 2.404 65 E HA 0.036 4.387 4.350 0.002 0.000 0.261 65 E C -0.104 176.597 176.600 0.168 0.000 1.074 65 E CA -0.650 55.797 56.400 0.077 0.000 0.917 65 E CB 1.242 30.951 29.700 0.015 0.000 0.965 65 E HN 0.529 nan 8.360 nan 0.000 0.433 66 L N 1.909 123.172 121.223 0.067 0.000 2.628 66 L HA -0.016 4.325 4.340 0.002 0.000 0.274 66 L C 0.844 177.801 176.870 0.146 0.000 1.209 66 L CA 1.490 56.380 54.840 0.083 0.000 0.930 66 L CB -0.371 41.707 42.059 0.032 0.000 1.183 66 L HN 0.732 nan 8.230 nan 0.000 0.492 67 A N 2.873 125.806 122.820 0.189 0.000 3.172 67 A HA -0.151 4.170 4.320 0.002 0.000 0.263 67 A C 0.925 178.618 177.584 0.181 0.000 1.215 67 A CA 0.869 53.004 52.037 0.163 0.000 1.065 67 A CB -2.537 16.522 19.000 0.099 0.000 1.148 67 A HN 1.993 nan 8.150 nan 0.000 0.904 68 A N -0.328 122.651 122.820 0.266 0.000 2.483 68 A HA 0.515 4.836 4.320 0.002 0.000 0.238 68 A C 0.554 178.255 177.584 0.194 0.000 1.070 68 A CA 0.590 52.785 52.037 0.263 0.000 0.770 68 A CB 0.046 19.300 19.000 0.422 0.000 1.008 68 A HN 1.068 nan 8.150 nan 0.000 0.497 69 L N 1.227 122.496 121.223 0.077 0.000 2.399 69 L HA 0.338 4.679 4.340 0.002 0.000 0.265 69 L C 0.309 177.053 176.870 -0.211 0.000 1.089 69 L CA -0.760 54.050 54.840 -0.050 0.000 0.802 69 L CB 0.800 42.834 42.059 -0.041 0.000 1.180 69 L HN 0.781 nan 8.230 nan 0.000 0.454 70 N N 2.125 120.556 118.700 -0.447 0.000 2.446 70 N HA 0.432 5.174 4.740 0.002 0.000 0.265 70 N C -1.516 173.720 175.510 -0.456 0.000 0.975 70 N CA -0.354 52.270 53.050 -0.709 0.000 0.928 70 N CB 1.277 38.964 38.487 -1.334 0.000 1.160 70 N HN 0.393 nan 8.380 nan 0.000 0.495 71 L N 2.987 123.801 121.223 -0.682 0.000 2.442 71 L HA 0.454 4.796 4.340 0.002 0.000 0.261 71 L C -0.463 175.747 176.870 -1.100 0.000 1.000 71 L CA -0.287 53.961 54.840 -0.987 0.000 0.882 71 L CB 1.092 42.584 42.059 -0.944 0.000 1.207 71 L HN 0.475 nan 8.230 nan 0.000 0.443 72 S N 2.818 117.419 115.700 -1.832 0.000 2.516 72 S HA 0.387 4.858 4.470 0.002 0.000 0.282 72 S C 1.672 175.730 174.600 -0.902 0.000 1.286 72 S CA 0.275 57.645 58.200 -1.382 0.000 1.066 72 S CB 1.025 63.095 63.200 -1.883 0.000 0.884 72 S HN 0.855 nan 8.310 nan 0.000 0.491 73 A N 4.481 126.975 122.820 -0.542 0.000 1.958 73 A HA -0.142 4.179 4.320 0.002 0.000 0.221 73 A C 2.318 179.746 177.584 -0.259 0.000 1.178 73 A CA 2.361 54.197 52.037 -0.336 0.000 0.642 73 A CB -1.275 17.581 19.000 -0.240 0.000 0.816 73 A HN 1.265 nan 8.150 nan 0.000 0.453 74 S N -1.950 113.583 115.700 -0.277 0.000 2.547 74 S HA -0.118 4.353 4.470 0.002 0.000 0.235 74 S C 1.363 175.975 174.600 0.019 0.000 0.980 74 S CA 0.782 58.908 58.200 -0.123 0.000 0.941 74 S CB -0.554 62.593 63.200 -0.088 0.000 0.763 74 S HN 0.709 nan 8.310 nan 0.000 0.532 75 W N 1.457 122.661 121.300 -0.159 0.000 2.658 75 W HA 0.409 5.070 4.660 0.002 0.000 0.263 75 W C 1.770 178.195 176.519 -0.156 0.000 1.274 75 W CA -0.956 56.290 57.345 -0.165 0.000 1.343 75 W CB -1.146 28.182 29.460 -0.220 0.000 1.106 75 W HN 0.335 nan 8.180 nan 0.000 0.615 76 L N 1.043 122.279 121.223 0.022 0.000 2.079 76 L HA -0.250 4.091 4.340 0.002 0.000 0.210 76 L C 2.144 179.003 176.870 -0.018 0.000 1.081 76 L CA 1.970 56.791 54.840 -0.032 0.000 0.752 76 L CB -1.008 40.999 42.059 -0.086 0.000 0.896 76 L HN -0.041 nan 8.230 nan 0.000 0.433 77 D N -0.258 120.135 120.400 -0.012 0.000 2.378 77 D HA -0.168 4.473 4.640 0.002 0.000 0.222 77 D C 1.324 177.620 176.300 -0.006 0.000 0.980 77 D CA 0.910 54.902 54.000 -0.013 0.000 0.907 77 D CB -0.217 40.573 40.800 -0.016 0.000 0.899 77 D HN 0.287 nan 8.370 nan 0.000 0.527 78 K N -0.694 119.709 120.400 0.005 0.000 2.399 78 K HA 0.285 4.606 4.320 0.002 0.000 0.204 78 K C 0.139 176.729 176.600 -0.016 0.000 1.023 78 K CA -0.172 56.112 56.287 -0.006 0.000 1.127 78 K CB 0.529 33.023 32.500 -0.010 0.000 0.856 78 K HN 0.141 nan 8.250 nan 0.000 0.514 79 M N 1.799 121.391 119.600 -0.014 0.000 2.078 79 M HA 0.143 4.625 4.480 0.002 0.000 0.320 79 M C -0.053 176.237 176.300 -0.016 0.000 0.969 79 M CA -0.610 54.677 55.300 -0.020 0.000 0.929 79 M CB 1.817 34.398 32.600 -0.031 0.000 1.504 79 M HN -0.011 nan 8.290 nan 0.000 0.419 80 S N 1.528 117.221 115.700 -0.010 0.000 2.580 80 S HA 0.136 4.608 4.470 0.002 0.000 0.266 80 S C 1.110 175.709 174.600 -0.001 0.000 1.354 80 S CA -0.144 58.052 58.200 -0.007 0.000 1.008 80 S CB 0.678 63.875 63.200 -0.004 0.000 0.898 80 S HN 0.727 nan 8.310 nan 0.000 0.555 81 T N 0.901 115.454 114.554 -0.002 0.000 2.649 81 T HA -0.231 4.120 4.350 0.002 0.000 0.268 81 T C 1.635 176.344 174.700 0.014 0.000 1.036 81 T CA 2.177 64.278 62.100 0.003 0.000 1.157 81 T CB -0.637 68.230 68.868 -0.002 0.000 0.861 81 T HN 0.845 nan 8.240 nan 0.000 0.445 82 E N 0.438 120.645 120.200 0.012 0.000 2.046 82 E HA -0.151 4.200 4.350 0.002 0.000 0.190 82 E C 2.368 178.987 176.600 0.032 0.000 0.982 82 E CA 0.932 57.342 56.400 0.017 0.000 0.800 82 E CB -0.022 29.682 29.700 0.007 0.000 0.756 82 E HN 0.572 nan 8.360 nan 0.000 0.449 83 Q N 0.130 119.948 119.800 0.030 0.000 2.084 83 Q HA -0.181 4.160 4.340 0.002 0.000 0.202 83 Q C 2.268 178.330 176.000 0.103 0.000 0.978 83 Q CA 1.255 57.088 55.803 0.050 0.000 0.844 83 Q CB -0.147 28.604 28.738 0.022 0.000 0.898 83 Q HN 0.252 nan 8.270 nan 0.000 0.426 84 L N 1.341 122.609 121.223 0.075 0.000 2.017 84 L HA -0.166 4.176 4.340 0.002 0.000 0.208 84 L C 1.594 178.567 176.870 0.170 0.000 1.073 84 L CA 1.749 56.654 54.840 0.108 0.000 0.745 84 L CB -0.643 41.436 42.059 0.032 0.000 0.894 84 L HN 0.162 nan 8.230 nan 0.000 0.432 85 N N 0.164 118.925 118.700 0.102 0.000 2.149 85 N HA -0.159 4.583 4.740 0.002 0.000 0.188 85 N C 1.774 177.346 175.510 0.102 0.000 1.019 85 N CA 1.536 54.641 53.050 0.092 0.000 0.857 85 N CB -0.410 38.105 38.487 0.046 0.000 0.997 85 N HN 0.537 nan 8.380 nan 0.000 0.426 86 A N -0.486 122.397 122.820 0.106 0.000 1.968 86 A HA -0.101 4.220 4.320 0.002 0.000 0.217 86 A C 2.152 179.803 177.584 0.112 0.000 1.169 86 A CA 0.795 52.876 52.037 0.073 0.000 0.638 86 A CB -0.914 18.117 19.000 0.053 0.000 0.812 86 A HN 0.510 nan 8.150 nan 0.000 0.446 87 W N 0.462 121.782 121.300 0.033 0.000 2.409 87 W HA -0.076 4.585 4.660 0.002 0.000 0.299 87 W C 1.631 178.259 176.519 0.182 0.000 1.203 87 W CA 1.630 59.047 57.345 0.120 0.000 1.298 87 W CB -0.117 29.404 29.460 0.101 0.000 1.127 87 W HN 0.274 nan 8.180 nan 0.000 0.528 88 I N 0.911 121.682 120.570 0.334 0.000 2.179 88 I HA -0.326 3.845 4.170 0.002 0.000 0.242 88 I C 2.461 178.559 176.117 -0.031 0.000 1.088 88 I CA 1.964 63.357 61.300 0.154 0.000 1.357 88 I CB -0.625 37.491 38.000 0.194 0.000 1.051 88 I HN -0.086 nan 8.210 nan 0.000 0.409 89 K N 0.691 121.076 120.400 -0.026 0.000 2.057 89 K HA -0.265 4.056 4.320 0.002 0.000 0.206 89 K C 2.213 178.716 176.600 -0.162 0.000 1.050 89 K CA 1.484 57.727 56.287 -0.073 0.000 0.935 89 K CB -0.110 32.362 32.500 -0.048 0.000 0.715 89 K HN 0.101 nan 8.250 nan 0.000 0.439 90 Q N -0.172 119.484 119.800 -0.240 0.000 2.181 90 Q HA -0.174 4.167 4.340 0.002 0.000 0.205 90 Q C 0.847 176.463 176.000 -0.641 0.000 0.980 90 Q CA 1.669 57.215 55.803 -0.428 0.000 0.862 90 Q CB 0.037 28.477 28.738 -0.496 0.000 0.905 90 Q HN 0.516 nan 8.270 nan 0.000 0.429 91 H N -1.088 117.716 119.070 -0.444 0.000 2.549 91 H HA 0.206 4.763 4.556 0.002 0.000 0.279 91 H C -0.121 175.040 175.328 -0.278 0.000 1.018 91 H CA 0.333 56.108 56.048 -0.456 0.000 1.175 91 H CB 0.029 29.312 29.762 -0.799 0.000 1.485 91 H HN 0.363 nan 8.280 nan 0.000 0.543 92 N N 0.941 119.550 118.700 -0.151 0.000 2.727 92 N HA -0.180 4.562 4.740 0.002 0.000 0.251 92 N C -1.138 174.341 175.510 -0.052 0.000 1.040 92 N CA -0.015 52.981 53.050 -0.090 0.000 0.712 92 N CB -1.207 37.231 38.487 -0.082 0.000 0.912 92 N HN 0.264 nan 8.380 nan 0.000 0.545 93 L N 1.321 122.520 121.223 -0.041 0.000 2.270 93 L HA 0.232 4.573 4.340 0.002 0.000 0.286 93 L C 0.579 177.451 176.870 0.004 0.000 1.059 93 L CA -0.730 54.107 54.840 -0.005 0.000 0.839 93 L CB 0.598 42.670 42.059 0.021 0.000 1.221 93 L HN 0.120 nan 8.230 nan 0.000 0.431 94 K N 1.356 121.759 120.400 0.005 0.000 2.350 94 K HA 0.170 4.492 4.320 0.002 0.000 0.279 94 K C 0.768 177.380 176.600 0.020 0.000 1.027 94 K CA -0.350 55.942 56.287 0.009 0.000 0.969 94 K CB 0.725 33.230 32.500 0.008 0.000 0.954 94 K HN 0.405 nan 8.250 nan 0.000 0.474 95 T N 1.604 116.166 114.554 0.013 0.000 2.684 95 T HA -0.200 4.151 4.350 0.002 0.000 0.267 95 T C 0.747 175.458 174.700 0.018 0.000 1.032 95 T CA 2.185 64.289 62.100 0.007 0.000 1.155 95 T CB -0.138 68.725 68.868 -0.007 0.000 0.857 95 T HN 0.608 nan 8.240 nan 0.000 0.457 96 D N 0.406 120.836 120.400 0.050 0.000 2.380 96 D HA 0.349 4.990 4.640 0.002 0.000 0.212 96 D C 0.961 177.386 176.300 0.208 0.000 1.021 96 D CA 0.195 54.273 54.000 0.131 0.000 0.884 96 D CB -0.181 40.695 40.800 0.126 0.000 1.001 96 D HN 0.435 nan 8.370 nan 0.000 0.506 97 A N 2.247 125.129 122.820 0.104 0.000 2.466 97 A HA 0.356 4.678 4.320 0.002 0.000 0.238 97 A C -2.216 175.419 177.584 0.084 0.000 1.074 97 A CA -0.709 51.371 52.037 0.072 0.000 0.774 97 A CB -0.256 18.766 19.000 0.037 0.000 1.015 97 A HN -0.068 nan 8.150 nan 0.000 0.498 98 P HA 0.360 nan 4.420 nan 0.000 0.276 98 P C -0.914 176.423 177.300 0.062 0.000 1.230 98 P CA -0.031 63.105 63.100 0.060 0.000 0.776 98 P CB 0.903 32.611 31.700 0.013 0.000 0.888 99 V N 2.569 122.527 119.914 0.074 0.000 2.604 99 V HA 0.726 4.847 4.120 0.002 0.000 0.305 99 V C -0.020 176.112 176.094 0.063 0.000 1.043 99 V CA -0.713 61.626 62.300 0.065 0.000 0.888 99 V CB 1.749 33.610 31.823 0.063 0.000 0.995 99 V HN 0.753 nan 8.190 nan 0.000 0.429 100 A N 5.637 128.499 122.820 0.069 0.000 2.359 100 A HA 0.886 5.208 4.320 0.002 0.000 0.303 100 A C -1.027 176.613 177.584 0.093 0.000 1.066 100 A CA -0.525 51.559 52.037 0.077 0.000 0.730 100 A CB 1.048 20.098 19.000 0.083 0.000 1.211 100 A HN 0.761 nan 8.150 nan 0.000 0.439 101 L N 2.178 123.441 121.223 0.066 0.000 2.360 101 L HA 0.795 5.136 4.340 0.002 0.000 0.271 101 L C -0.294 176.649 176.870 0.122 0.000 1.057 101 L CA -0.895 53.956 54.840 0.020 0.000 0.803 101 L CB 1.210 43.247 42.059 -0.037 0.000 1.207 101 L HN 0.879 nan 8.230 nan 0.000 0.445 102 Y N -0.543 119.740 120.300 -0.028 0.000 2.638 102 Y HA 0.908 5.459 4.550 0.002 0.000 0.335 102 Y C -0.168 175.703 175.900 -0.049 0.000 1.155 102 Y CA -0.505 57.577 58.100 -0.031 0.000 1.046 102 Y CB 1.558 40.010 38.460 -0.014 0.000 1.303 102 Y HN 0.835 nan 8.280 nan 0.000 0.460 103 G N 1.460 110.356 108.800 0.161 0.000 2.293 103 G HA2 0.161 4.122 3.960 0.002 0.000 0.282 103 G HA3 0.161 4.122 3.960 0.002 0.000 0.282 103 G C -1.780 173.113 174.900 -0.013 0.000 1.299 103 G CA -0.716 44.397 45.100 0.021 0.000 1.018 103 G HN 1.381 nan 8.290 nan 0.000 0.478 104 N N 0.340 119.003 118.700 -0.062 0.000 2.467 104 N HA 0.343 5.084 4.740 0.002 0.000 0.262 104 N C 0.639 176.115 175.510 -0.058 0.000 1.234 104 N CA 0.483 53.497 53.050 -0.060 0.000 0.952 104 N CB 0.694 39.134 38.487 -0.078 0.000 1.158 104 N HN 0.406 nan 8.380 nan 0.000 0.463 105 D N 0.056 120.428 120.400 -0.047 0.000 2.123 105 D HA -0.220 4.421 4.640 0.002 0.000 0.196 105 D C 1.416 177.684 176.300 -0.052 0.000 0.992 105 D CA 1.548 55.523 54.000 -0.042 0.000 0.833 105 D CB -0.093 40.687 40.800 -0.034 0.000 0.954 105 D HN 0.810 nan 8.370 nan 0.000 0.455 106 K N 0.691 121.056 120.400 -0.058 0.000 2.025 106 K HA -0.146 4.175 4.320 0.002 0.000 0.207 106 K C 1.405 177.955 176.600 -0.083 0.000 1.049 106 K CA 1.451 57.700 56.287 -0.063 0.000 0.933 106 K CB 0.138 32.602 32.500 -0.060 0.000 0.714 106 K HN -0.141 nan 8.250 nan 0.000 0.438 107 D N 0.426 120.766 120.400 -0.100 0.000 2.117 107 D HA -0.135 4.506 4.640 0.002 0.000 0.197 107 D C 2.014 178.231 176.300 -0.138 0.000 0.987 107 D CA 1.056 54.974 54.000 -0.135 0.000 0.829 107 D CB -0.273 40.431 40.800 -0.160 0.000 0.961 107 D HN 0.056 nan 8.370 nan 0.000 0.460 108 V N 0.911 120.758 119.914 -0.111 0.000 2.343 108 V HA -0.243 3.879 4.120 0.002 0.000 0.247 108 V C 2.043 178.087 176.094 -0.084 0.000 1.051 108 V CA 1.926 64.167 62.300 -0.099 0.000 1.036 108 V CB -0.386 31.401 31.823 -0.059 0.000 0.654 108 V HN 0.103 nan 8.190 nan 0.000 0.451 109 D N -0.322 120.036 120.400 -0.071 0.000 2.144 109 D HA -0.092 4.549 4.640 0.002 0.000 0.200 109 D C 2.108 178.366 176.300 -0.069 0.000 0.978 109 D CA 1.260 55.224 54.000 -0.059 0.000 0.833 109 D CB -0.097 40.675 40.800 -0.047 0.000 0.961 109 D HN 0.386 nan 8.370 nan 0.000 0.470 110 A N -0.250 122.519 122.820 -0.085 0.000 1.898 110 A HA -0.078 4.243 4.320 0.002 0.000 0.216 110 A C 2.412 179.931 177.584 -0.107 0.000 1.181 110 A CA 1.233 53.216 52.037 -0.090 0.000 0.620 110 A CB -0.744 18.196 19.000 -0.100 0.000 0.819 110 A HN 0.203 nan 8.150 nan 0.000 0.442 111 V N 0.733 120.565 119.914 -0.136 0.000 2.343 111 V HA -0.281 3.840 4.120 0.002 0.000 0.247 111 V C 2.586 178.615 176.094 -0.108 0.000 1.051 111 V CA 2.367 64.574 62.300 -0.155 0.000 1.036 111 V CB -0.649 31.051 31.823 -0.204 0.000 0.654 111 V HN 0.732 nan 8.190 nan 0.000 0.451 112 K N -0.050 120.299 120.400 -0.085 0.000 2.032 112 K HA -0.220 4.102 4.320 0.002 0.000 0.209 112 K C 2.131 178.701 176.600 -0.051 0.000 1.048 112 K CA 2.204 58.457 56.287 -0.058 0.000 0.927 112 K CB -0.438 32.035 32.500 -0.045 0.000 0.712 112 K HN 0.494 nan 8.250 nan 0.000 0.441 113 T N 1.455 115.977 114.554 -0.053 0.000 2.684 113 T HA -0.102 4.249 4.350 0.002 0.000 0.267 113 T C 1.944 176.615 174.700 -0.048 0.000 1.036 113 T CA 1.113 63.185 62.100 -0.046 0.000 1.148 113 T CB -0.138 68.704 68.868 -0.044 0.000 0.863 113 T HN 0.242 nan 8.240 nan 0.000 0.436 114 R N 0.528 120.992 120.500 -0.060 0.000 2.081 114 R HA 0.054 4.396 4.340 0.002 0.000 0.235 114 R C 2.306 178.579 176.300 -0.044 0.000 1.131 114 R CA 0.825 56.890 56.100 -0.057 0.000 0.960 114 R CB -1.066 29.187 30.300 -0.078 0.000 0.856 114 R HN 0.299 nan 8.270 nan 0.000 0.436 115 L N 1.447 122.643 121.223 -0.045 0.000 2.093 115 L HA -0.119 4.222 4.340 0.002 0.000 0.208 115 L C 2.318 179.175 176.870 -0.022 0.000 1.085 115 L CA 1.594 56.422 54.840 -0.020 0.000 0.755 115 L CB -0.932 41.119 42.059 -0.014 0.000 0.904 115 L HN 0.197 nan 8.230 nan 0.000 0.435 116 Q N -0.791 118.989 119.800 -0.034 0.000 2.119 116 Q HA -0.243 4.098 4.340 0.002 0.000 0.201 116 Q C 2.132 178.105 176.000 -0.045 0.000 0.972 116 Q CA 1.601 57.378 55.803 -0.042 0.000 0.847 116 Q CB -0.062 28.649 28.738 -0.046 0.000 0.903 116 Q HN 0.437 nan 8.270 nan 0.000 0.433 117 K N 0.347 120.723 120.400 -0.040 0.000 2.228 117 K HA 0.002 4.324 4.320 0.002 0.000 0.202 117 K C 1.746 178.328 176.600 -0.031 0.000 1.051 117 K CA 0.926 57.190 56.287 -0.039 0.000 0.960 117 K CB -0.012 32.467 32.500 -0.036 0.000 0.743 117 K HN 0.113 nan 8.250 nan 0.000 0.458 118 A N 0.281 123.089 122.820 -0.020 0.000 2.209 118 A HA 0.168 4.489 4.320 0.002 0.000 0.212 118 A C 1.521 179.098 177.584 -0.012 0.000 1.158 118 A CA 0.982 53.015 52.037 -0.007 0.000 0.742 118 A CB -0.533 18.476 19.000 0.016 0.000 0.790 118 A HN 0.631 nan 8.150 nan 0.000 0.472 119 G N -2.432 106.351 108.800 -0.028 0.000 2.184 119 G HA2 -0.137 3.824 3.960 0.002 0.000 0.206 119 G HA3 -0.137 3.824 3.960 0.002 0.000 0.206 119 G C -0.111 174.765 174.900 -0.040 0.000 0.995 119 G CA 0.001 45.078 45.100 -0.037 0.000 0.651 119 G HN 0.299 nan 8.290 nan 0.000 0.511 120 L N 1.651 122.857 121.223 -0.027 0.000 2.439 120 L HA 0.556 4.898 4.340 0.002 0.000 0.269 120 L C 1.877 178.706 176.870 -0.069 0.000 1.179 120 L CA 1.602 56.425 54.840 -0.029 0.000 0.828 120 L CB 1.325 43.386 42.059 0.003 0.000 1.106 120 L HN 0.413 nan 8.230 nan 0.000 0.467 121 T N -3.087 111.398 114.554 -0.115 0.000 2.959 121 T HA 0.181 4.532 4.350 0.002 0.000 0.254 121 T C 0.507 175.014 174.700 -0.322 0.000 1.003 121 T CA 0.111 62.068 62.100 -0.238 0.000 0.950 121 T CB -0.188 68.467 68.868 -0.355 0.000 1.090 121 T HN 0.496 nan 8.240 nan 0.000 0.503 122 H N 1.105 120.175 119.070 -0.001 0.000 2.572 122 H HA 0.538 5.095 4.556 0.002 0.000 0.248 122 H C -0.830 174.502 175.328 0.006 0.000 1.397 122 H CA -0.638 55.411 56.048 0.002 0.000 1.319 122 H CB 0.275 30.039 29.762 0.003 0.000 1.452 122 H HN 0.300 nan 8.280 nan 0.000 0.535 123 I N 2.323 122.940 120.570 0.080 0.000 2.359 123 I HA 0.247 4.419 4.170 0.002 0.000 0.284 123 I C -0.087 176.059 176.117 0.048 0.000 1.018 123 I CA -0.242 61.088 61.300 0.050 0.000 1.173 123 I CB 1.210 39.219 38.000 0.015 0.000 1.326 123 I HN 0.422 nan 8.210 nan 0.000 0.462 124 S N 5.859 121.590 115.700 0.052 0.000 2.747 124 S HA 0.608 5.080 4.470 0.002 0.000 0.300 124 S C -0.162 174.462 174.600 0.039 0.000 1.121 124 S CA -0.654 57.571 58.200 0.043 0.000 0.995 124 S CB 1.922 65.149 63.200 0.044 0.000 1.113 124 S HN 0.289 nan 8.310 nan 0.000 0.547 125 I N 2.000 122.592 120.570 0.036 0.000 2.396 125 I HA 0.282 4.453 4.170 0.002 0.000 0.292 125 I C -0.280 175.870 176.117 0.054 0.000 0.999 125 I CA -0.685 60.641 61.300 0.044 0.000 1.310 125 I CB 0.995 39.013 38.000 0.029 0.000 1.404 125 I HN 0.449 nan 8.210 nan 0.000 0.496 126 L N 6.816 128.092 121.223 0.088 0.000 2.385 126 L HA 0.121 4.462 4.340 0.002 0.000 0.285 126 L C 1.494 178.376 176.870 0.020 0.000 1.125 126 L CA 0.386 55.268 54.840 0.069 0.000 0.890 126 L CB 0.387 42.522 42.059 0.127 0.000 1.251 126 L HN 0.745 nan 8.230 nan 0.000 0.445 127 S N 1.401 117.103 115.700 0.003 0.000 2.447 127 S HA -0.102 4.369 4.470 0.002 0.000 0.233 127 S C 0.882 175.462 174.600 -0.033 0.000 1.006 127 S CA 0.879 59.073 58.200 -0.010 0.000 0.957 127 S CB -0.336 62.859 63.200 -0.008 0.000 0.773 127 S HN 0.772 nan 8.310 nan 0.000 0.507 128 D N 1.113 121.481 120.400 -0.054 0.000 2.593 128 D HA 0.432 5.073 4.640 0.002 0.000 0.241 128 D C 0.235 176.457 176.300 -0.129 0.000 1.257 128 D CA -0.274 53.681 54.000 -0.074 0.000 0.828 128 D CB -0.145 40.619 40.800 -0.060 0.000 1.049 128 D HN 0.430 nan 8.370 nan 0.000 0.490 129 A N 0.936 123.648 122.820 -0.180 0.000 2.540 129 A HA 0.283 4.605 4.320 0.002 0.000 0.239 129 A C 1.485 178.886 177.584 -0.306 0.000 1.061 129 A CA -0.037 51.771 52.037 -0.381 0.000 0.758 129 A CB -0.241 18.387 19.000 -0.620 0.000 0.991 129 A HN 0.533 nan 8.150 nan 0.000 0.502 130 L N 1.198 122.224 121.223 -0.327 0.000 4.884 130 L HA -0.309 4.033 4.340 0.002 0.000 0.430 130 L C 1.897 178.690 176.870 -0.129 0.000 1.087 130 L CA 0.899 55.617 54.840 -0.204 0.000 1.033 130 L CB -2.497 39.466 42.059 -0.160 0.000 2.030 130 L HN 0.979 nan 8.230 nan 0.000 0.762 131 S N -1.702 113.926 115.700 -0.119 0.000 2.555 131 S HA -0.001 4.471 4.470 0.002 0.000 0.230 131 S C 0.799 175.357 174.600 -0.069 0.000 0.978 131 S CA 0.610 58.762 58.200 -0.081 0.000 0.934 131 S CB 0.289 63.446 63.200 -0.071 0.000 0.766 131 S HN 0.483 nan 8.310 nan 0.000 0.533 132 E N 1.257 121.409 120.200 -0.080 0.000 2.731 132 E HA 0.296 4.647 4.350 0.002 0.000 0.248 132 E C -2.405 174.153 176.600 -0.071 0.000 1.084 132 E CA -1.945 54.415 56.400 -0.066 0.000 0.776 132 E CB 1.806 31.467 29.700 -0.064 0.000 1.404 132 E HN 0.079 nan 8.360 nan 0.000 0.395 133 P HA -0.189 nan 4.420 nan 0.000 0.216 133 P C 1.454 178.714 177.300 -0.066 0.000 1.150 133 P CA 1.357 64.419 63.100 -0.064 0.000 0.843 133 P CB 0.282 31.954 31.700 -0.046 0.000 0.787 134 S N -0.019 115.648 115.700 -0.054 0.000 2.474 134 S HA -0.147 4.324 4.470 0.002 0.000 0.235 134 S C 1.706 176.271 174.600 -0.059 0.000 0.997 134 S CA 0.513 58.683 58.200 -0.050 0.000 0.949 134 S CB -0.861 62.317 63.200 -0.037 0.000 0.766 134 S HN 0.294 nan 8.310 nan 0.000 0.517 135 R N 0.552 121.011 120.500 -0.067 0.000 2.359 135 R HA 0.384 4.725 4.340 0.002 0.000 0.231 135 R C 0.043 176.285 176.300 -0.096 0.000 0.913 135 R CA -0.301 55.758 56.100 -0.070 0.000 1.075 135 R CB -0.371 29.894 30.300 -0.059 0.000 1.087 135 R HN 0.341 nan 8.270 nan 0.000 0.515 136 L N 2.056 123.207 121.223 -0.120 0.000 2.436 136 L HA 0.207 4.548 4.340 0.002 0.000 0.265 136 L C 0.222 176.951 176.870 -0.235 0.000 1.168 136 L CA -0.475 54.258 54.840 -0.180 0.000 0.815 136 L CB 1.039 42.992 42.059 -0.178 0.000 1.109 136 L HN 0.136 nan 8.230 nan 0.000 0.462 137 Q N 2.800 122.357 119.800 -0.405 0.000 2.306 137 Q HA 0.585 4.926 4.340 0.002 0.000 0.265 137 Q C -1.005 174.605 176.000 -0.650 0.000 1.022 137 Q CA -0.687 54.850 55.803 -0.443 0.000 0.853 137 Q CB 2.802 31.297 28.738 -0.405 0.000 1.327 137 Q HN 0.585 nan 8.270 nan 0.000 0.449 138 K N -0.453 119.742 120.400 -0.342 0.000 2.533 138 K HA 0.509 4.831 4.320 0.002 0.000 0.284 138 K C -0.873 175.706 176.600 -0.035 0.000 1.025 138 K CA -0.956 55.196 56.287 -0.226 0.000 0.900 138 K CB 0.665 33.048 32.500 -0.195 0.000 1.519 138 K HN 0.343 nan 8.250 nan 0.000 0.432 139 L N 1.765 123.024 121.223 0.059 0.000 2.462 139 L HA 0.114 4.455 4.340 0.002 0.000 0.272 139 L C -1.611 175.304 176.870 0.076 0.000 1.166 139 L CA -1.625 53.280 54.840 0.109 0.000 0.880 139 L CB 0.382 42.531 42.059 0.150 0.000 1.142 139 L HN 0.552 nan 8.230 nan 0.000 0.473 140 P HA -0.156 nan 4.420 nan 0.000 0.219 140 P C 0.329 177.336 177.300 -0.489 0.000 1.146 140 P CA 1.474 64.462 63.100 -0.187 0.000 0.808 140 P CB 0.134 31.741 31.700 -0.154 0.000 0.779 141 H N -1.910 117.123 119.070 -0.062 0.000 2.471 141 H HA 0.154 4.711 4.556 0.002 0.000 0.234 141 H C 0.864 176.008 175.328 -0.306 0.000 1.388 141 H CA -0.531 55.377 56.048 -0.233 0.000 1.198 141 H CB -0.257 29.424 29.762 -0.134 0.000 1.714 141 H HN 0.172 nan 8.280 nan 0.000 0.536 142 F N 1.562 121.408 119.950 -0.173 0.000 2.250 142 F HA -0.162 4.366 4.527 0.002 0.000 0.301 142 F C 2.110 177.673 175.800 -0.395 0.000 1.077 142 F CA 0.976 58.810 58.000 -0.277 0.000 1.348 142 F CB -0.090 38.631 39.000 -0.465 0.000 1.040 142 F HN 0.137 nan 8.300 nan 0.000 0.509 143 E N 1.555 121.027 120.200 -1.214 0.000 2.409 143 E HA -0.236 4.115 4.350 0.002 0.000 0.198 143 E C 1.486 177.973 176.600 -0.188 0.000 1.024 143 E CA 1.152 57.024 56.400 -0.880 0.000 0.861 143 E CB -0.822 28.337 29.700 -0.901 0.000 0.788 143 E HN 0.719 nan 8.360 nan 0.000 0.521 144 Q N 0.155 119.891 119.800 -0.106 0.000 2.378 144 Q HA 0.167 4.508 4.340 0.002 0.000 0.205 144 Q C 0.451 176.518 176.000 0.113 0.000 0.954 144 Q CA 0.437 56.251 55.803 0.017 0.000 0.901 144 Q CB 0.260 29.012 28.738 0.023 0.000 0.981 144 Q HN 0.250 nan 8.270 nan 0.000 0.483 145 L N 1.841 123.192 121.223 0.212 0.000 2.356 145 L HA 0.303 4.644 4.340 0.002 0.000 0.264 145 L C -0.199 176.901 176.870 0.385 0.000 1.029 145 L CA -0.867 54.141 54.840 0.279 0.000 0.897 145 L CB 1.024 43.257 42.059 0.290 0.000 1.256 145 L HN -0.073 nan 8.230 nan 0.000 0.444 146 V N 0.675 120.675 119.914 0.143 0.000 3.170 146 V HA 0.560 4.682 4.120 0.002 0.000 0.309 146 V C -0.527 175.534 176.094 -0.055 0.000 1.071 146 V CA -0.326 61.876 62.300 -0.165 0.000 1.063 146 V CB 1.329 32.880 31.823 -0.454 0.000 1.123 146 V HN 0.571 nan 8.190 nan 0.000 0.464 147 Y N -1.431 118.664 120.300 -0.342 0.000 2.605 147 Y HA 0.761 5.312 4.550 0.002 0.000 0.343 147 Y C -2.660 173.230 175.900 -0.016 0.000 1.036 147 Y CA -2.670 55.312 58.100 -0.196 0.000 1.065 147 Y CB 0.919 39.155 38.460 -0.374 0.000 1.288 147 Y HN 0.335 nan 8.280 nan 0.000 0.481 148 P HA -0.172 nan 4.420 nan 0.000 0.215 148 P C 1.358 178.617 177.300 -0.067 0.000 1.157 148 P CA 2.022 65.181 63.100 0.098 0.000 0.863 148 P CB 0.286 31.928 31.700 -0.096 0.000 0.787 149 Q N -1.315 118.428 119.800 -0.095 0.000 2.124 149 Q HA -0.188 4.153 4.340 0.002 0.000 0.202 149 Q C 1.941 177.861 176.000 -0.134 0.000 0.977 149 Q CA 1.628 57.393 55.803 -0.063 0.000 0.850 149 Q CB -1.157 27.649 28.738 0.113 0.000 0.901 149 Q HN 0.266 nan 8.270 nan 0.000 0.429 150 W N -0.353 120.492 121.300 -0.758 0.000 2.355 150 W HA -0.200 4.461 4.660 0.002 0.000 0.309 150 W C 1.634 177.920 176.519 -0.390 0.000 1.206 150 W CA 1.431 58.318 57.345 -0.763 0.000 1.284 150 W CB -0.482 28.060 29.460 -1.530 0.000 1.145 150 W HN 0.327 nan 8.180 nan 0.000 0.502 151 L N 0.633 121.835 121.223 -0.034 0.000 2.017 151 L HA -0.194 4.147 4.340 0.002 0.000 0.208 151 L C 2.560 179.409 176.870 -0.035 0.000 1.073 151 L CA 2.793 57.599 54.840 -0.057 0.000 0.745 151 L CB -1.699 40.532 42.059 0.287 0.000 0.894 151 L HN 0.243 nan 8.230 nan 0.000 0.432 152 H N -0.457 118.660 119.070 0.078 0.000 2.319 152 H HA -0.175 4.382 4.556 0.002 0.000 0.299 152 H C 1.820 177.103 175.328 -0.075 0.000 1.092 152 H CA 2.334 58.431 56.048 0.082 0.000 1.302 152 H CB -0.173 29.542 29.762 -0.078 0.000 1.373 152 H HN 0.413 nan 8.280 nan 0.000 0.497 153 D N -0.139 120.128 120.400 -0.222 0.000 2.117 153 D HA -0.130 4.511 4.640 0.002 0.000 0.198 153 D C 2.353 178.429 176.300 -0.373 0.000 0.982 153 D CA 1.016 54.834 54.000 -0.303 0.000 0.828 153 D CB -0.536 40.129 40.800 -0.225 0.000 0.967 153 D HN 0.347 nan 8.370 nan 0.000 0.464 154 L N 1.081 121.958 121.223 -0.577 0.000 2.042 154 L HA -0.203 4.138 4.340 0.002 0.000 0.210 154 L C 2.001 178.687 176.870 -0.307 0.000 1.076 154 L CA 1.783 56.242 54.840 -0.635 0.000 0.749 154 L CB -0.641 40.701 42.059 -1.196 0.000 0.893 154 L HN -0.017 nan 8.230 nan 0.000 0.432 155 Q N -0.866 118.811 119.800 -0.205 0.000 2.170 155 Q HA -0.195 4.147 4.340 0.002 0.000 0.203 155 Q C 1.649 177.655 176.000 0.009 0.000 0.976 155 Q CA 1.635 57.487 55.803 0.083 0.000 0.858 155 Q CB -0.110 28.704 28.738 0.127 0.000 0.907 155 Q HN 0.671 nan 8.270 nan 0.000 0.433 156 Q N -1.033 118.680 119.800 -0.146 0.000 2.222 156 Q HA 0.150 4.491 4.340 0.002 0.000 0.206 156 Q C 0.310 176.260 176.000 -0.083 0.000 0.877 156 Q CA 0.308 56.028 55.803 -0.138 0.000 0.958 156 Q CB 1.025 29.603 28.738 -0.267 0.000 1.075 156 Q HN 0.505 nan 8.270 nan 0.000 0.483 157 G N 1.474 110.242 108.800 -0.053 0.000 2.143 157 G HA2 -0.215 3.746 3.960 0.002 0.000 0.248 157 G HA3 -0.215 3.746 3.960 0.002 0.000 0.248 157 G C 0.052 174.922 174.900 -0.050 0.000 0.991 157 G CA -0.051 45.034 45.100 -0.025 0.000 0.689 157 G HN 0.048 nan 8.290 nan 0.000 0.522 158 K N 0.724 121.067 120.400 -0.096 0.000 2.107 158 K HA 0.412 4.733 4.320 0.002 0.000 0.251 158 K C 0.726 177.281 176.600 -0.075 0.000 1.012 158 K CA -0.456 55.782 56.287 -0.083 0.000 0.920 158 K CB 0.614 33.053 32.500 -0.102 0.000 1.033 158 K HN 0.521 nan 8.250 nan 0.000 0.478 159 E N 0.949 121.129 120.200 -0.032 0.000 2.316 159 E HA 0.202 4.553 4.350 0.002 0.000 0.275 159 E C -0.160 176.439 176.600 -0.001 0.000 1.029 159 E CA -0.457 55.941 56.400 -0.003 0.000 0.871 159 E CB 0.938 30.657 29.700 0.032 0.000 1.022 159 E HN 0.345 nan 8.360 nan 0.000 0.418 160 V N -0.145 119.778 119.914 0.015 0.000 3.007 160 V HA 0.449 4.571 4.120 0.002 0.000 0.311 160 V C -0.037 176.248 176.094 0.318 0.000 1.120 160 V CA -1.043 61.315 62.300 0.095 0.000 0.980 160 V CB 1.920 33.584 31.823 -0.266 0.000 1.033 160 V HN 0.533 nan 8.190 nan 0.000 0.429 161 T N 2.748 117.641 114.554 0.566 0.000 2.916 161 T HA 0.505 4.856 4.350 0.002 0.000 0.303 161 T C 0.904 176.027 174.700 0.706 0.000 1.025 161 T CA 0.920 63.378 62.100 0.597 0.000 1.142 161 T CB 0.726 70.015 68.868 0.701 0.000 0.947 161 T HN 2.472 nan 8.240 nan 0.000 0.544 162 A N 2.234 125.294 122.820 0.401 0.000 2.739 162 A HA -0.183 4.139 4.320 0.002 0.000 0.296 162 A C 0.587 178.418 177.584 0.412 0.000 1.488 162 A CA 0.944 53.152 52.037 0.284 0.000 0.746 162 A CB -1.753 17.289 19.000 0.070 0.000 1.047 162 A HN 0.818 nan 8.150 nan 0.000 0.477 163 K N -0.064 120.534 120.400 0.330 0.000 2.436 163 K HA 0.298 4.620 4.320 0.002 0.000 0.275 163 K C -2.015 174.700 176.600 0.190 0.000 0.999 163 K CA -0.978 55.448 56.287 0.233 0.000 0.980 163 K CB 0.264 32.832 32.500 0.113 0.000 0.919 163 K HN 0.294 nan 8.250 nan 0.000 0.484 164 P HA -0.058 nan 4.420 nan 0.000 0.266 164 P C -0.485 176.909 177.300 0.156 0.000 1.195 164 P CA 0.115 63.312 63.100 0.162 0.000 0.768 164 P CB 0.922 32.733 31.700 0.185 0.000 0.838 165 A N 2.608 125.505 122.820 0.128 0.000 2.014 165 A HA 0.189 4.511 4.320 0.002 0.000 0.218 165 A C 1.318 178.963 177.584 0.101 0.000 1.163 165 A CA 2.009 54.104 52.037 0.098 0.000 0.652 165 A CB -0.780 18.258 19.000 0.064 0.000 0.808 165 A HN 0.640 nan 8.150 nan 0.000 0.449 166 G N -1.351 107.524 108.800 0.125 0.000 3.354 166 G HA2 0.431 4.393 3.960 0.002 0.000 0.174 166 G HA3 0.431 4.393 3.960 0.002 0.000 0.174 166 G C -1.416 173.575 174.900 0.151 0.000 1.140 166 G CA -0.090 45.070 45.100 0.100 0.000 0.897 166 G HN 0.094 nan 8.290 nan 0.000 0.685 167 D N 0.787 121.228 120.400 0.069 0.000 2.357 167 D HA 0.401 5.042 4.640 0.002 0.000 0.242 167 D C -0.169 176.221 176.300 0.151 0.000 1.153 167 D CA 0.455 54.458 54.000 0.005 0.000 0.918 167 D CB 0.784 41.547 40.800 -0.061 0.000 1.181 167 D HN 0.507 nan 8.370 nan 0.000 0.435 168 W N -0.729 120.592 121.300 0.035 0.000 3.167 168 W HA 0.611 5.273 4.660 0.002 0.000 0.324 168 W C -1.133 175.423 176.519 0.062 0.000 1.230 168 W CA -0.962 56.417 57.345 0.057 0.000 1.184 168 W CB 0.809 30.318 29.460 0.082 0.000 1.414 168 W HN 0.058 nan 8.180 nan 0.000 0.551 169 K N 1.048 121.669 120.400 0.369 0.000 2.375 169 K HA 0.624 4.946 4.320 0.002 0.000 0.249 169 K C -1.170 175.647 176.600 0.362 0.000 0.942 169 K CA -0.781 55.669 56.287 0.271 0.000 0.806 169 K CB 2.941 35.531 32.500 0.149 0.000 1.227 169 K HN 0.304 nan 8.250 nan 0.000 0.430 170 V N 3.977 124.089 119.914 0.331 0.000 2.495 170 V HA 0.574 4.695 4.120 0.002 0.000 0.298 170 V C -0.692 175.557 176.094 0.259 0.000 1.031 170 V CA -0.708 61.783 62.300 0.318 0.000 0.871 170 V CB 1.288 33.307 31.823 0.327 0.000 0.988 170 V HN 0.600 nan 8.190 nan 0.000 0.432 171 I N 3.286 123.987 120.570 0.218 0.000 2.571 171 I HA 0.412 4.583 4.170 0.002 0.000 0.289 171 I C -0.336 175.693 176.117 -0.147 0.000 1.115 171 I CA -0.510 60.821 61.300 0.051 0.000 1.045 171 I CB 2.374 40.337 38.000 -0.062 0.000 1.238 171 I HN 0.642 nan 8.210 nan 0.000 0.424 172 E N 4.880 124.892 120.200 -0.314 0.000 2.289 172 E HA 0.617 4.968 4.350 0.002 0.000 0.278 172 E C -0.793 175.413 176.600 -0.658 0.000 1.032 172 E CA -0.427 55.482 56.400 -0.817 0.000 0.854 172 E CB 1.280 30.706 29.700 -0.455 0.000 1.046 172 E HN 0.713 nan 8.360 nan 0.000 0.409 173 A N 3.309 125.779 122.820 -0.584 0.000 2.330 173 A HA 0.830 5.152 4.320 0.002 0.000 0.327 173 A C -0.971 176.402 177.584 -0.352 0.000 1.155 173 A CA 0.013 51.734 52.037 -0.527 0.000 0.803 173 A CB 1.503 20.256 19.000 -0.412 0.000 1.208 173 A HN 0.729 nan 8.150 nan 0.000 0.477 174 A N 1.479 124.107 122.820 -0.321 0.000 2.608 174 A HA 0.589 4.910 4.320 0.002 0.000 0.292 174 A C -1.114 176.555 177.584 0.143 0.000 1.066 174 A CA -0.488 51.563 52.037 0.023 0.000 0.676 174 A CB 0.482 19.578 19.000 0.160 0.000 1.277 174 A HN 1.594 nan 8.150 nan 0.000 0.413 175 W N 2.194 123.609 121.300 0.191 0.000 2.322 175 W HA 0.440 5.101 4.660 0.002 0.000 0.328 175 W C 0.479 177.093 176.519 0.158 0.000 1.395 175 W CA 2.344 59.813 57.345 0.208 0.000 1.267 175 W CB -0.005 29.571 29.460 0.194 0.000 1.259 175 W HN 2.148 nan 8.180 nan 0.000 0.560 176 G N 3.227 111.800 108.800 -0.380 0.000 2.760 176 G HA2 0.147 4.108 3.960 0.002 0.000 0.246 176 G HA3 0.147 4.108 3.960 0.002 0.000 0.246 176 G C -0.478 174.455 174.900 0.055 0.000 1.359 176 G CA -0.290 44.679 45.100 -0.218 0.000 0.861 176 G HN 1.323 nan 8.290 nan 0.000 0.541 177 A N 0.514 123.347 122.820 0.021 0.000 2.429 177 A HA 0.653 4.975 4.320 0.002 0.000 0.242 177 A C -1.594 175.888 177.584 -0.169 0.000 1.088 177 A CA 0.066 52.085 52.037 -0.031 0.000 0.784 177 A CB -0.405 18.560 19.000 -0.058 0.000 1.038 177 A HN 0.747 nan 8.150 nan 0.000 0.501 178 P HA 0.086 nan 4.420 nan 0.000 0.263 178 P C -0.015 177.142 177.300 -0.239 0.000 1.195 178 P CA 0.332 62.968 63.100 -0.772 0.000 0.762 178 P CB 0.535 31.779 31.700 -0.760 0.000 0.799 179 K N 2.452 122.792 120.400 -0.101 0.000 3.332 179 K HA 0.265 4.586 4.320 0.002 0.000 0.254 179 K C 1.902 178.513 176.600 0.019 0.000 1.304 179 K CA 0.177 56.461 56.287 -0.005 0.000 1.215 179 K CB -0.990 31.537 32.500 0.044 0.000 2.064 179 K HN 0.167 nan 8.250 nan 0.000 0.423 180 L N 1.136 122.379 121.223 0.032 0.000 2.089 180 L HA -0.231 4.111 4.340 0.002 0.000 0.213 180 L C 2.594 179.450 176.870 -0.024 0.000 1.079 180 L CA 1.718 56.556 54.840 -0.003 0.000 0.758 180 L CB -0.621 41.422 42.059 -0.027 0.000 0.891 180 L HN 0.301 nan 8.230 nan 0.000 0.433 181 Y N 0.839 121.066 120.300 -0.123 0.000 2.181 181 Y HA -0.279 4.273 4.550 0.002 0.000 0.284 181 Y C 2.297 178.218 175.900 0.035 0.000 1.179 181 Y CA 1.571 59.616 58.100 -0.091 0.000 1.179 181 Y CB -0.117 38.224 38.460 -0.199 0.000 0.973 181 Y HN 0.072 nan 8.280 nan 0.000 0.519 182 L N -0.821 120.477 121.223 0.125 0.000 2.291 182 L HA -0.175 4.166 4.340 0.002 0.000 0.214 182 L C 1.949 178.833 176.870 0.023 0.000 1.120 182 L CA 0.162 55.056 54.840 0.091 0.000 0.799 182 L CB -0.371 41.724 42.059 0.059 0.000 0.925 182 L HN 0.281 nan 8.230 nan 0.000 0.446 183 I N -0.902 119.667 120.570 -0.003 0.000 2.235 183 I HA -0.033 4.138 4.170 0.002 0.000 0.241 183 I C 1.132 177.222 176.117 -0.045 0.000 1.085 183 I CA 0.880 62.174 61.300 -0.010 0.000 1.378 183 I CB -0.689 37.317 38.000 0.010 0.000 1.076 183 I HN 0.295 nan 8.210 nan 0.000 0.415 184 S N -0.138 115.495 115.700 -0.112 0.000 2.547 184 S HA 0.660 5.132 4.470 0.002 0.000 0.270 184 S C -0.896 173.487 174.600 -0.361 0.000 1.150 184 S CA -0.794 57.299 58.200 -0.179 0.000 0.850 184 S CB 2.187 65.436 63.200 0.082 0.000 1.118 184 S HN 0.492 nan 8.310 nan 0.000 0.461 185 H N -0.913 117.982 119.070 -0.291 0.000 2.990 185 H HA 0.656 5.214 4.556 0.002 0.000 0.336 185 H C -0.936 174.377 175.328 -0.025 0.000 1.306 185 H CA -1.317 54.558 56.048 -0.289 0.000 1.118 185 H CB 0.280 29.695 29.762 -0.577 0.000 1.856 185 H HN 0.679 nan 8.280 nan 0.000 0.538 186 I N 2.165 122.774 120.570 0.065 0.000 2.752 186 I HA 0.038 4.210 4.170 0.002 0.000 0.289 186 I C -2.051 174.031 176.117 -0.058 0.000 1.197 186 I CA -1.337 59.715 61.300 -0.412 0.000 1.432 186 I CB 0.192 37.621 38.000 -0.951 0.000 1.359 186 I HN 0.410 nan 8.210 nan 0.000 0.571 187 P HA -0.059 nan 4.420 nan 0.000 0.261 187 P C 0.837 178.218 177.300 0.135 0.000 1.173 187 P CA 0.896 64.047 63.100 0.085 0.000 0.760 187 P CB 0.469 32.264 31.700 0.159 0.000 0.783 188 G N 1.886 110.788 108.800 0.171 0.000 2.212 188 G HA2 -0.262 3.700 3.960 0.002 0.000 0.266 188 G HA3 -0.262 3.700 3.960 0.002 0.000 0.266 188 G C 0.472 175.501 174.900 0.215 0.000 0.978 188 G CA 0.094 45.297 45.100 0.170 0.000 0.632 188 G HN 0.872 nan 8.290 nan 0.000 0.537 189 A N 0.196 123.188 122.820 0.286 0.000 2.440 189 A HA 0.547 4.868 4.320 0.002 0.000 0.251 189 A C 0.450 178.224 177.584 0.317 0.000 1.089 189 A CA 0.898 53.138 52.037 0.338 0.000 0.779 189 A CB 0.377 19.674 19.000 0.495 0.000 1.022 189 A HN 0.567 nan 8.150 nan 0.000 0.492 190 D N -0.137 120.400 120.400 0.229 0.000 2.478 190 D HA 0.457 5.098 4.640 0.002 0.000 0.269 190 D C -0.977 175.360 176.300 0.062 0.000 1.232 190 D CA 0.166 54.261 54.000 0.158 0.000 1.059 190 D CB 0.408 41.296 40.800 0.146 0.000 1.104 190 D HN 0.437 nan 8.370 nan 0.000 0.566 191 Y N 0.101 120.263 120.300 -0.231 0.000 2.442 191 Y HA 0.541 5.093 4.550 0.002 0.000 0.344 191 Y C -1.556 174.192 175.900 -0.253 0.000 0.976 191 Y CA -1.025 56.808 58.100 -0.445 0.000 1.040 191 Y CB 1.163 39.051 38.460 -0.953 0.000 1.228 191 Y HN 0.373 nan 8.280 nan 0.000 0.451 192 I N 5.935 125.945 120.570 -0.932 0.000 2.534 192 I HA 0.301 4.472 4.170 0.002 0.000 0.288 192 I C -1.591 174.038 176.117 -0.812 0.000 1.077 192 I CA -0.586 60.306 61.300 -0.681 0.000 1.051 192 I CB 1.136 38.742 38.000 -0.656 0.000 1.234 192 I HN 0.706 nan 8.210 nan 0.000 0.425 193 D N 4.586 124.733 120.400 -0.422 0.000 2.264 193 D HA 0.117 4.758 4.640 0.002 0.000 0.250 193 D C 1.263 177.426 176.300 -0.228 0.000 1.113 193 D CA 0.064 53.907 54.000 -0.260 0.000 0.871 193 D CB 1.868 42.633 40.800 -0.059 0.000 1.167 193 D HN 0.702 nan 8.370 nan 0.000 0.447 194 T N 1.470 115.914 114.554 -0.183 0.000 2.849 194 T HA -0.216 4.135 4.350 0.002 0.000 0.270 194 T C 1.282 175.964 174.700 -0.030 0.000 1.066 194 T CA 1.318 63.362 62.100 -0.094 0.000 1.130 194 T CB -0.482 68.429 68.868 0.073 0.000 0.864 194 T HN 0.472 nan 8.240 nan 0.000 0.481 195 N N 1.466 120.095 118.700 -0.120 0.000 2.519 195 N HA -0.026 4.716 4.740 0.002 0.000 0.186 195 N C 1.691 177.157 175.510 -0.073 0.000 1.062 195 N CA 0.899 53.892 53.050 -0.095 0.000 0.910 195 N CB -0.181 38.165 38.487 -0.235 0.000 0.958 195 N HN 0.647 nan 8.380 nan 0.000 0.445 196 E N -0.164 119.988 120.200 -0.080 0.000 2.358 196 E HA -0.059 4.292 4.350 0.002 0.000 0.195 196 E C 1.465 178.030 176.600 -0.059 0.000 1.010 196 E CA 0.700 57.064 56.400 -0.060 0.000 0.856 196 E CB 0.319 29.994 29.700 -0.042 0.000 0.795 196 E HN 0.405 nan 8.360 nan 0.000 0.504 197 V N -1.694 118.186 119.914 -0.056 0.000 3.645 197 V HA 0.183 4.305 4.120 0.002 0.000 0.275 197 V C 0.136 176.216 176.094 -0.023 0.000 1.356 197 V CA -0.062 62.205 62.300 -0.055 0.000 1.051 197 V CB -0.046 31.722 31.823 -0.090 0.000 0.828 197 V HN 0.143 nan 8.190 nan 0.000 0.441 198 E N 0.701 120.917 120.200 0.026 0.000 2.412 198 E HA 0.757 5.108 4.350 0.002 0.000 0.279 198 E C -0.909 175.685 176.600 -0.011 0.000 0.984 198 E CA -0.137 56.306 56.400 0.072 0.000 0.788 198 E CB 2.136 31.995 29.700 0.265 0.000 1.277 198 E HN 0.467 nan 8.360 nan 0.000 0.455 199 S N 0.505 116.064 115.700 -0.235 0.000 2.636 199 S HA 0.370 4.842 4.470 0.002 0.000 0.268 199 S C -0.734 173.217 174.600 -1.082 0.000 1.159 199 S CA -1.039 56.742 58.200 -0.697 0.000 0.815 199 S CB 1.055 64.020 63.200 -0.391 0.000 1.130 199 S HN 0.583 nan 8.310 nan 0.000 0.471 200 E N 1.444 120.901 120.200 -1.239 0.000 2.485 200 E HA 0.172 4.523 4.350 0.002 0.000 0.266 200 E C -1.392 174.956 176.600 -0.421 0.000 1.090 200 E CA -0.487 55.446 56.400 -0.777 0.000 0.987 200 E CB 0.334 29.754 29.700 -0.467 0.000 0.974 200 E HN 0.549 nan 8.360 nan 0.000 0.455 201 P HA 0.053 nan 4.420 nan 0.000 0.245 201 P C 0.570 177.754 177.300 -0.193 0.000 1.203 201 P CA 0.678 63.637 63.100 -0.235 0.000 0.792 201 P CB 0.451 32.060 31.700 -0.152 0.000 0.997 202 L N -3.011 118.084 121.223 -0.213 0.000 2.616 202 L HA 0.233 4.575 4.340 0.002 0.000 0.229 202 L C 0.120 177.108 176.870 0.195 0.000 1.110 202 L CA -0.035 54.746 54.840 -0.098 0.000 0.884 202 L CB -0.415 41.564 42.059 -0.134 0.000 1.115 202 L HN -0.097 nan 8.230 nan 0.000 0.481 203 W N 0.414 121.769 121.300 0.092 0.000 5.538 203 W HA -0.274 4.388 4.660 0.002 0.000 0.377 203 W C 0.376 176.935 176.519 0.067 0.000 1.406 203 W CA -0.059 57.346 57.345 0.100 0.000 0.940 203 W CB -2.049 27.489 29.460 0.129 0.000 2.536 203 W HN 0.200 nan 8.180 nan 0.000 1.504 204 N N 1.234 119.984 118.700 0.084 0.000 2.476 204 N HA 0.316 5.058 4.740 0.002 0.000 0.275 204 N C 0.360 175.864 175.510 -0.010 0.000 1.190 204 N CA -0.709 52.356 53.050 0.025 0.000 0.977 204 N CB 0.496 38.961 38.487 -0.037 0.000 1.200 204 N HN 0.166 nan 8.380 nan 0.000 0.515 205 K N -0.630 119.739 120.400 -0.052 0.000 2.485 205 K HA 0.150 4.471 4.320 0.002 0.000 0.277 205 K C 0.332 176.879 176.600 -0.088 0.000 0.990 205 K CA -0.643 55.595 56.287 -0.082 0.000 0.994 205 K CB 0.095 32.493 32.500 -0.169 0.000 0.906 205 K HN 0.283 nan 8.250 nan 0.000 0.488 206 V N 0.344 120.213 119.914 -0.076 0.000 3.566 206 V HA 0.017 4.138 4.120 0.002 0.000 0.301 206 V C 0.511 176.570 176.094 -0.059 0.000 1.105 206 V CA -0.309 61.945 62.300 -0.077 0.000 1.142 206 V CB 0.537 32.318 31.823 -0.070 0.000 1.107 206 V HN 1.003 nan 8.190 nan 0.000 0.481 207 S N 0.423 116.093 115.700 -0.050 0.000 2.576 207 S HA 0.056 4.527 4.470 0.002 0.000 0.272 207 S C 0.651 175.248 174.600 -0.006 0.000 1.352 207 S CA 0.273 58.457 58.200 -0.027 0.000 1.021 207 S CB 0.482 63.663 63.200 -0.032 0.000 0.887 207 S HN 0.815 nan 8.310 nan 0.000 0.542 208 D N 1.015 121.429 120.400 0.024 0.000 2.116 208 D HA -0.135 4.506 4.640 0.002 0.000 0.193 208 D C 1.814 178.095 176.300 -0.033 0.000 0.998 208 D CA 1.393 55.403 54.000 0.017 0.000 0.836 208 D CB -0.308 40.505 40.800 0.021 0.000 0.951 208 D HN 0.628 nan 8.370 nan 0.000 0.449 209 E N 0.673 120.855 120.200 -0.030 0.000 2.085 209 E HA -0.179 4.173 4.350 0.002 0.000 0.194 209 E C 2.137 178.712 176.600 -0.043 0.000 0.994 209 E CA 0.849 57.226 56.400 -0.037 0.000 0.801 209 E CB -0.269 29.413 29.700 -0.030 0.000 0.743 209 E HN 0.409 nan 8.360 nan 0.000 0.453 210 Q N -0.200 119.576 119.800 -0.041 0.000 2.124 210 Q HA -0.060 4.282 4.340 0.002 0.000 0.202 210 Q C 2.408 178.380 176.000 -0.047 0.000 0.977 210 Q CA 0.937 56.714 55.803 -0.043 0.000 0.850 210 Q CB -0.028 28.682 28.738 -0.047 0.000 0.901 210 Q HN 0.248 nan 8.270 nan 0.000 0.429 211 L N 0.261 121.452 121.223 -0.053 0.000 2.046 211 L HA -0.213 4.128 4.340 0.002 0.000 0.208 211 L C 2.480 179.277 176.870 -0.121 0.000 1.077 211 L CA 1.201 55.997 54.840 -0.074 0.000 0.747 211 L CB -0.464 41.560 42.059 -0.058 0.000 0.896 211 L HN 0.193 nan 8.230 nan 0.000 0.432 212 K N 0.266 120.583 120.400 -0.137 0.000 2.059 212 K HA -0.262 4.059 4.320 0.002 0.000 0.212 212 K C 2.101 178.658 176.600 -0.072 0.000 1.050 212 K CA 1.749 57.948 56.287 -0.148 0.000 0.927 212 K CB -0.112 32.328 32.500 -0.100 0.000 0.714 212 K HN 0.315 nan 8.250 nan 0.000 0.447 213 A N 1.335 124.127 122.820 -0.046 0.000 1.873 213 A HA -0.181 4.140 4.320 0.002 0.000 0.215 213 A C 2.095 179.678 177.584 -0.001 0.000 1.186 213 A CA 1.547 53.572 52.037 -0.022 0.000 0.616 213 A CB -0.566 18.419 19.000 -0.025 0.000 0.823 213 A HN 0.434 nan 8.150 nan 0.000 0.442 214 M N -0.012 119.591 119.600 0.006 0.000 2.106 214 M HA -0.139 4.343 4.480 0.002 0.000 0.259 214 M C 1.926 178.305 176.300 0.131 0.000 1.068 214 M CA 1.825 57.169 55.300 0.073 0.000 1.100 214 M CB -0.970 31.649 32.600 0.032 0.000 1.351 214 M HN 0.410 nan 8.290 nan 0.000 0.404 215 L N 0.053 121.305 121.223 0.048 0.000 2.027 215 L HA -0.125 4.216 4.340 0.002 0.000 0.206 215 L C 2.776 179.728 176.870 0.137 0.000 1.074 215 L CA 1.179 56.073 54.840 0.091 0.000 0.745 215 L CB -1.109 40.951 42.059 0.001 0.000 0.898 215 L HN 0.348 nan 8.230 nan 0.000 0.433 216 A N 0.098 122.973 122.820 0.091 0.000 1.883 216 A HA -0.278 4.043 4.320 0.002 0.000 0.217 216 A C 2.403 180.013 177.584 0.043 0.000 1.186 216 A CA 2.058 54.143 52.037 0.080 0.000 0.624 216 A CB -0.567 18.463 19.000 0.049 0.000 0.822 216 A HN 0.317 nan 8.150 nan 0.000 0.444 217 K N -1.407 118.995 120.400 0.002 0.000 2.211 217 K HA -0.193 4.128 4.320 0.002 0.000 0.204 217 K C 1.005 177.489 176.600 -0.194 0.000 1.047 217 K CA 1.487 57.709 56.287 -0.108 0.000 0.935 217 K CB -0.200 32.200 32.500 -0.165 0.000 0.728 217 K HN 0.690 nan 8.250 nan 0.000 0.452 218 H N -1.435 117.638 119.070 0.006 0.000 2.594 218 H HA 0.121 4.678 4.556 0.002 0.000 0.279 218 H C 0.672 176.013 175.328 0.022 0.000 1.042 218 H CA 0.662 56.713 56.048 0.005 0.000 1.177 218 H CB 1.075 30.833 29.762 -0.006 0.000 1.524 218 H HN 0.471 nan 8.280 nan 0.000 0.537 219 G N 1.821 110.686 108.800 0.108 0.000 2.176 219 G HA2 -0.267 3.695 3.960 0.002 0.000 0.252 219 G HA3 -0.267 3.695 3.960 0.002 0.000 0.252 219 G C 0.101 175.061 174.900 0.101 0.000 1.024 219 G CA 0.089 45.237 45.100 0.081 0.000 0.755 219 G HN 0.339 nan 8.290 nan 0.000 0.507 220 I N 0.571 121.234 120.570 0.155 0.000 2.312 220 I HA 0.451 4.622 4.170 0.002 0.000 0.290 220 I C 0.970 177.226 176.117 0.231 0.000 1.008 220 I CA -0.731 60.675 61.300 0.177 0.000 1.226 220 I CB 0.991 39.118 38.000 0.211 0.000 1.371 220 I HN 0.056 nan 8.210 nan 0.000 0.468 221 R N 3.681 124.214 120.500 0.055 0.000 2.700 221 R HA 0.291 4.632 4.340 0.002 0.000 0.253 221 R C 1.432 177.425 176.300 -0.512 0.000 1.091 221 R CA -0.726 55.271 56.100 -0.172 0.000 1.104 221 R CB 0.714 30.930 30.300 -0.139 0.000 1.202 221 R HN 0.656 nan 8.270 nan 0.000 0.532 222 H N 0.648 119.040 119.070 -1.130 0.000 2.456 222 H HA -0.103 4.454 4.556 0.002 0.000 0.296 222 H C 0.216 175.359 175.328 -0.309 0.000 1.079 222 H CA 1.708 57.203 56.048 -0.921 0.000 1.322 222 H CB 0.059 29.312 29.762 -0.849 0.000 1.388 222 H HN 0.623 nan 8.280 nan 0.000 0.538 223 D N 0.748 120.593 120.400 -0.926 0.000 2.368 223 D HA 0.048 4.689 4.640 0.002 0.000 0.218 223 D C -0.094 176.068 176.300 -0.231 0.000 1.112 223 D CA -0.331 53.330 54.000 -0.565 0.000 0.834 223 D CB -0.466 39.959 40.800 -0.625 0.000 0.953 223 D HN 0.093 nan 8.370 nan 0.000 0.505 224 T N 0.862 115.321 114.554 -0.159 0.000 2.794 224 T HA 0.249 4.601 4.350 0.002 0.000 0.296 224 T C 0.252 174.987 174.700 0.058 0.000 0.949 224 T CA -0.144 61.948 62.100 -0.013 0.000 1.101 224 T CB 1.117 69.997 68.868 0.020 0.000 0.905 224 T HN 0.004 nan 8.240 nan 0.000 0.516 225 T N 3.565 118.201 114.554 0.136 0.000 2.870 225 T HA 0.317 4.668 4.350 0.002 0.000 0.300 225 T C 0.137 174.968 174.700 0.218 0.000 0.989 225 T CA -0.381 61.828 62.100 0.182 0.000 1.139 225 T CB 0.408 69.418 68.868 0.237 0.000 0.920 225 T HN 0.317 nan 8.240 nan 0.000 0.537 226 V N 5.361 125.379 119.914 0.174 0.000 2.409 226 V HA 0.442 4.563 4.120 0.002 0.000 0.291 226 V C -0.124 176.072 176.094 0.170 0.000 1.020 226 V CA -0.732 61.670 62.300 0.169 0.000 0.848 226 V CB 1.415 33.310 31.823 0.121 0.000 0.990 226 V HN 0.774 nan 8.190 nan 0.000 0.430 227 I N 6.434 127.129 120.570 0.207 0.000 2.371 227 I HA 0.407 4.578 4.170 0.002 0.000 0.282 227 I C -0.456 175.787 176.117 0.209 0.000 1.031 227 I CA -0.059 61.367 61.300 0.210 0.000 1.180 227 I CB 1.173 39.324 38.000 0.251 0.000 1.336 227 I HN 0.368 nan 8.210 nan 0.000 0.467 228 L N 7.364 128.685 121.223 0.163 0.000 2.325 228 L HA 0.533 4.875 4.340 0.002 0.000 0.279 228 L C -0.702 176.305 176.870 0.228 0.000 1.054 228 L CA -0.666 54.247 54.840 0.123 0.000 0.804 228 L CB 1.102 43.170 42.059 0.015 0.000 1.200 228 L HN 0.497 nan 8.230 nan 0.000 0.436 229 Y N 0.896 121.233 120.300 0.062 0.000 2.581 229 Y HA 0.939 5.490 4.550 0.002 0.000 0.345 229 Y C -0.341 175.615 175.900 0.093 0.000 1.036 229 Y CA -0.983 57.177 58.100 0.101 0.000 1.042 229 Y CB 1.822 40.375 38.460 0.154 0.000 1.289 229 Y HN 0.517 nan 8.280 nan 0.000 0.471 230 G N 1.357 110.233 108.800 0.127 0.000 2.733 230 G HA2 0.445 4.406 3.960 0.002 0.000 0.288 230 G HA3 0.445 4.406 3.960 0.002 0.000 0.288 230 G C -0.621 174.461 174.900 0.302 0.000 1.373 230 G CA -1.271 43.858 45.100 0.049 0.000 0.895 230 G HN 0.586 nan 8.290 nan 0.000 0.479 231 R N -0.314 120.334 120.500 0.247 0.000 2.105 231 R HA 0.015 4.356 4.340 0.002 0.000 0.239 231 R C 0.177 176.621 176.300 0.240 0.000 1.135 231 R CA 1.308 57.580 56.100 0.286 0.000 0.967 231 R CB -0.012 30.407 30.300 0.197 0.000 0.861 231 R HN 0.552 nan 8.270 nan 0.000 0.442 232 D N -1.053 119.481 120.400 0.223 0.000 2.256 232 D HA 0.101 4.742 4.640 0.002 0.000 0.246 232 D C 0.873 177.292 176.300 0.198 0.000 1.042 232 D CA -0.388 53.727 54.000 0.191 0.000 0.841 232 D CB 2.179 43.152 40.800 0.289 0.000 1.223 232 D HN -0.270 nan 8.370 nan 0.000 0.470 233 V N 2.082 122.070 119.914 0.123 0.000 2.332 233 V HA -0.295 3.826 4.120 0.002 0.000 0.248 233 V C 2.198 178.396 176.094 0.173 0.000 1.055 233 V CA 1.617 63.996 62.300 0.132 0.000 1.038 233 V CB -0.980 30.913 31.823 0.118 0.000 0.651 233 V HN 0.687 nan 8.190 nan 0.000 0.450 234 Y N 0.220 120.559 120.300 0.065 0.000 2.403 234 Y HA -0.061 4.490 4.550 0.002 0.000 0.291 234 Y C 2.371 178.157 175.900 -0.190 0.000 1.143 234 Y CA 0.597 58.703 58.100 0.010 0.000 1.257 234 Y CB -0.663 37.881 38.460 0.139 0.000 0.984 234 Y HN 0.175 nan 8.280 nan 0.000 0.550 235 A N 1.799 124.661 122.820 0.070 0.000 1.898 235 A HA -0.057 4.264 4.320 0.002 0.000 0.216 235 A C 2.461 179.778 177.584 -0.446 0.000 1.181 235 A CA 1.722 53.405 52.037 -0.590 0.000 0.620 235 A CB -1.099 17.752 19.000 -0.249 0.000 0.819 235 A HN 0.623 nan 8.150 nan 0.000 0.442 236 A N -0.331 122.372 122.820 -0.194 0.000 1.929 236 A HA 0.276 4.597 4.320 0.002 0.000 0.216 236 A C 2.451 179.944 177.584 -0.151 0.000 1.176 236 A CA 1.721 53.660 52.037 -0.163 0.000 0.628 236 A CB -0.857 18.117 19.000 -0.044 0.000 0.816 236 A HN 0.975 nan 8.150 nan 0.000 0.444 237 A N 0.033 122.778 122.820 -0.124 0.000 1.930 237 A HA -0.113 4.208 4.320 0.002 0.000 0.217 237 A C 2.152 179.630 177.584 -0.178 0.000 1.175 237 A CA 2.009 53.981 52.037 -0.109 0.000 0.627 237 A CB -0.421 18.513 19.000 -0.109 0.000 0.815 237 A HN 0.472 nan 8.150 nan 0.000 0.443 238 R N 0.094 120.398 120.500 -0.328 0.000 2.080 238 R HA -0.100 4.241 4.340 0.002 0.000 0.236 238 R C 1.785 177.902 176.300 -0.306 0.000 1.137 238 R CA 2.330 58.184 56.100 -0.410 0.000 0.943 238 R CB -1.215 28.572 30.300 -0.855 0.000 0.846 238 R HN 0.227 nan 8.270 nan 0.000 0.431 239 V N 1.049 120.770 119.914 -0.321 0.000 2.407 239 V HA -0.198 3.924 4.120 0.002 0.000 0.248 239 V C 2.399 178.406 176.094 -0.144 0.000 1.055 239 V CA 1.882 64.041 62.300 -0.234 0.000 1.049 239 V CB -1.021 30.644 31.823 -0.264 0.000 0.662 239 V HN 0.570 nan 8.190 nan 0.000 0.455 240 A N 0.987 123.739 122.820 -0.114 0.000 1.858 240 A HA -0.284 4.038 4.320 0.002 0.000 0.216 240 A C 2.199 179.778 177.584 -0.007 0.000 1.190 240 A CA 2.137 54.156 52.037 -0.030 0.000 0.617 240 A CB -0.573 18.434 19.000 0.011 0.000 0.827 240 A HN 0.684 nan 8.150 nan 0.000 0.443 241 Q N 0.083 119.846 119.800 -0.062 0.000 2.297 241 Q HA 0.054 4.395 4.340 0.002 0.000 0.204 241 Q C 1.550 177.483 176.000 -0.113 0.000 0.962 241 Q CA 1.674 57.397 55.803 -0.135 0.000 0.879 241 Q CB -0.734 27.669 28.738 -0.557 0.000 0.947 241 Q HN 0.641 nan 8.270 nan 0.000 0.462 242 I N 0.093 120.601 120.570 -0.103 0.000 2.226 242 I HA -0.251 3.920 4.170 0.002 0.000 0.245 242 I C 2.340 178.498 176.117 0.067 0.000 1.100 242 I CA 1.416 62.690 61.300 -0.043 0.000 1.374 242 I CB -0.260 37.681 38.000 -0.098 0.000 1.057 242 I HN 0.295 nan 8.210 nan 0.000 0.413 243 M N 0.008 119.626 119.600 0.030 0.000 2.149 243 M HA -0.245 4.236 4.480 0.002 0.000 0.261 243 M C 2.357 178.731 176.300 0.124 0.000 1.064 243 M CA 1.872 57.215 55.300 0.072 0.000 1.102 243 M CB -0.407 32.231 32.600 0.062 0.000 1.369 243 M HN 0.258 nan 8.290 nan 0.000 0.408 244 L N -1.235 120.062 121.223 0.123 0.000 2.046 244 L HA -0.240 4.102 4.340 0.002 0.000 0.208 244 L C 2.621 179.584 176.870 0.155 0.000 1.077 244 L CA 1.506 56.438 54.840 0.154 0.000 0.747 244 L CB -0.799 41.378 42.059 0.196 0.000 0.896 244 L HN 0.287 nan 8.230 nan 0.000 0.432 245 Y N 0.636 120.942 120.300 0.010 0.000 2.165 245 Y HA -0.304 4.248 4.550 0.003 0.000 0.286 245 Y C 2.422 178.330 175.900 0.013 0.000 1.155 245 Y CA 1.515 59.615 58.100 0.001 0.000 1.164 245 Y CB -0.289 38.140 38.460 -0.050 0.000 0.978 245 Y HN 0.096 nan 8.280 nan 0.000 0.513 246 A N -0.273 122.537 122.820 -0.016 0.000 1.933 246 A HA 0.144 4.466 4.320 0.002 0.000 0.218 246 A C 2.017 179.538 177.584 -0.106 0.000 1.175 246 A CA 1.792 53.714 52.037 -0.192 0.000 0.628 246 A CB -1.193 17.723 19.000 -0.140 0.000 0.814 246 A HN 1.062 nan 8.150 nan 0.000 0.444 247 G N -2.898 105.980 108.800 0.130 0.000 2.834 247 G HA2 0.040 4.001 3.960 0.002 0.000 0.217 247 G HA3 0.040 4.001 3.960 0.002 0.000 0.217 247 G C -0.059 175.103 174.900 0.437 0.000 0.974 247 G CA -0.091 45.195 45.100 0.309 0.000 0.826 247 G HN 0.618 nan 8.290 nan 0.000 0.584 248 V N 1.865 122.050 119.914 0.450 0.000 2.529 248 V HA 0.275 4.396 4.120 0.002 0.000 0.292 248 V C 1.709 177.901 176.094 0.163 0.000 1.028 248 V CA 1.181 63.656 62.300 0.293 0.000 1.074 248 V CB 1.375 33.355 31.823 0.261 0.000 0.958 248 V HN 0.451 nan 8.190 nan 0.000 0.481 249 K N 4.069 124.528 120.400 0.098 0.000 2.098 249 K HA -0.028 4.293 4.320 0.002 0.000 0.203 249 K C 0.722 177.357 176.600 0.058 0.000 1.051 249 K CA 1.151 57.483 56.287 0.076 0.000 0.957 249 K CB 0.073 32.608 32.500 0.058 0.000 0.738 249 K HN 0.648 nan 8.250 nan 0.000 0.447 250 D N 0.962 121.394 120.400 0.055 0.000 2.472 250 D HA 0.237 4.878 4.640 0.002 0.000 0.234 250 D C -1.513 174.838 176.300 0.084 0.000 1.088 250 D CA -0.506 53.529 54.000 0.057 0.000 0.882 250 D CB 1.001 41.837 40.800 0.059 0.000 1.037 250 D HN -0.061 nan 8.370 nan 0.000 0.520 251 V N 4.819 124.782 119.914 0.081 0.000 2.540 251 V HA 0.612 4.734 4.120 0.002 0.000 0.302 251 V C 0.275 176.422 176.094 0.087 0.000 1.035 251 V CA -0.791 61.566 62.300 0.095 0.000 0.873 251 V CB 1.930 33.814 31.823 0.102 0.000 0.992 251 V HN 0.382 nan 8.190 nan 0.000 0.428 252 R N 3.861 124.420 120.500 0.099 0.000 2.867 252 R HA 0.799 5.140 4.340 0.002 0.000 0.268 252 R C -1.636 174.732 176.300 0.113 0.000 1.014 252 R CA -0.957 55.200 56.100 0.095 0.000 0.946 252 R CB 2.449 32.797 30.300 0.079 0.000 1.208 252 R HN 0.498 nan 8.270 nan 0.000 0.477 253 L N 1.781 123.079 121.223 0.125 0.000 2.346 253 L HA 0.405 4.746 4.340 0.002 0.000 0.274 253 L C -0.545 176.424 176.870 0.165 0.000 1.007 253 L CA -1.264 53.665 54.840 0.149 0.000 0.818 253 L CB 1.740 43.890 42.059 0.152 0.000 1.284 253 L HN 0.337 nan 8.230 nan 0.000 0.424 254 L N 2.925 124.266 121.223 0.197 0.000 2.600 254 L HA 0.074 4.415 4.340 0.002 0.000 0.278 254 L C 0.154 177.134 176.870 0.184 0.000 1.139 254 L CA 0.248 55.200 54.840 0.187 0.000 0.933 254 L CB -0.322 41.865 42.059 0.214 0.000 1.266 254 L HN 0.432 nan 8.230 nan 0.000 0.471 255 D N 4.376 124.877 120.400 0.168 0.000 2.520 255 D HA 0.295 4.937 4.640 0.002 0.000 0.243 255 D C 1.272 177.637 176.300 0.109 0.000 1.160 255 D CA 1.465 55.560 54.000 0.160 0.000 0.877 255 D CB 0.555 41.447 40.800 0.153 0.000 1.150 255 D HN 0.870 nan 8.370 nan 0.000 0.494 256 G N 2.211 111.056 108.800 0.075 0.000 2.225 256 G HA2 -0.076 3.885 3.960 0.002 0.000 0.254 256 G HA3 -0.076 3.885 3.960 0.002 0.000 0.254 256 G C 0.947 175.888 174.900 0.067 0.000 0.988 256 G CA 0.382 45.484 45.100 0.003 0.000 0.625 256 G HN 1.606 nan 8.290 nan 0.000 0.527 257 G N -1.006 107.888 108.800 0.157 0.000 2.698 257 G HA2 -0.188 3.774 3.960 0.002 0.000 0.233 257 G HA3 -0.188 3.774 3.960 0.002 0.000 0.233 257 G C 0.985 176.083 174.900 0.330 0.000 1.352 257 G CA 0.814 46.078 45.100 0.273 0.000 0.879 257 G HN 1.573 nan 8.290 nan 0.000 0.567 258 W N 0.443 121.925 121.300 0.304 0.000 2.304 258 W HA -0.229 4.432 4.660 0.002 0.000 0.315 258 W C 2.244 178.883 176.519 0.201 0.000 1.233 258 W CA 2.952 60.459 57.345 0.271 0.000 1.261 258 W CB -0.299 29.378 29.460 0.362 0.000 1.150 258 W HN 0.670 nan 8.180 nan 0.000 0.494 259 Q N 0.747 120.570 119.800 0.038 0.000 2.173 259 Q HA -0.224 4.117 4.340 0.002 0.000 0.208 259 Q C 2.377 178.247 176.000 -0.216 0.000 0.989 259 Q CA 3.569 59.287 55.803 -0.142 0.000 0.872 259 Q CB -1.004 27.756 28.738 0.036 0.000 0.909 259 Q HN 0.455 nan 8.270 nan 0.000 0.420 260 T N -3.174 111.316 114.554 -0.107 0.000 2.951 260 T HA -0.120 4.232 4.350 0.002 0.000 0.268 260 T C 1.521 176.131 174.700 -0.150 0.000 1.073 260 T CA 0.842 62.890 62.100 -0.087 0.000 1.134 260 T CB -0.613 68.254 68.868 -0.003 0.000 0.884 260 T HN 0.505 nan 8.240 nan 0.000 0.479 261 W N 1.618 122.677 121.300 -0.403 0.000 2.407 261 W HA 0.017 4.678 4.660 0.002 0.000 0.305 261 W C 2.525 178.700 176.519 -0.574 0.000 1.196 261 W CA 1.053 58.123 57.345 -0.459 0.000 1.311 261 W CB -0.541 28.611 29.460 -0.512 0.000 1.135 261 W HN 0.384 nan 8.180 nan 0.000 0.514 262 S N 0.833 116.131 115.700 -0.670 0.000 2.359 262 S HA -0.213 4.258 4.470 0.002 0.000 0.224 262 S C 1.357 175.764 174.600 -0.321 0.000 1.035 262 S CA 2.159 60.017 58.200 -0.568 0.000 1.018 262 S CB -0.514 62.279 63.200 -0.678 0.000 0.876 262 S HN 0.151 nan 8.310 nan 0.000 0.448 263 D N 1.121 121.357 120.400 -0.274 0.000 2.178 263 D HA 0.034 4.675 4.640 0.002 0.000 0.201 263 D C 1.949 178.127 176.300 -0.204 0.000 0.980 263 D CA 1.171 55.062 54.000 -0.182 0.000 0.842 263 D CB -0.452 40.271 40.800 -0.128 0.000 0.948 263 D HN 0.488 nan 8.370 nan 0.000 0.472 264 A N -0.226 122.420 122.820 -0.290 0.000 2.167 264 A HA 0.316 4.638 4.320 0.002 0.000 0.214 264 A C 1.864 179.236 177.584 -0.352 0.000 1.151 264 A CA 1.193 53.037 52.037 -0.322 0.000 0.735 264 A CB -0.403 18.342 19.000 -0.425 0.000 0.802 264 A HN 0.255 nan 8.150 nan 0.000 0.467 265 G N -1.054 107.541 108.800 -0.343 0.000 2.179 265 G HA2 -0.247 3.715 3.960 0.002 0.000 0.257 265 G HA3 -0.247 3.715 3.960 0.002 0.000 0.257 265 G C 0.161 174.858 174.900 -0.338 0.000 1.010 265 G CA 0.502 45.441 45.100 -0.269 0.000 0.736 265 G HN 0.463 nan 8.290 nan 0.000 0.513 266 L N 0.334 121.204 121.223 -0.587 0.000 2.472 266 L HA 0.378 4.719 4.340 0.002 0.000 0.260 266 L C -1.123 175.606 176.870 -0.235 0.000 1.209 266 L CA -1.889 52.545 54.840 -0.676 0.000 0.817 266 L CB 0.152 41.350 42.059 -1.434 0.000 1.106 266 L HN -0.032 nan 8.230 nan 0.000 0.479 267 P HA 0.152 nan 4.420 nan 0.000 0.270 267 P C -1.223 176.288 177.300 0.352 0.000 1.223 267 P CA -0.191 62.997 63.100 0.147 0.000 0.785 267 P CB 0.717 32.511 31.700 0.158 0.000 0.923 268 V N -2.399 117.649 119.914 0.223 0.000 3.049 268 V HA 0.627 4.748 4.120 0.002 0.000 0.309 268 V C -0.684 175.403 176.094 -0.013 0.000 1.148 268 V CA -0.889 61.519 62.300 0.179 0.000 0.990 268 V CB 2.234 34.205 31.823 0.247 0.000 1.039 268 V HN 0.448 nan 8.190 nan 0.000 0.430 269 E N 1.194 121.250 120.200 -0.240 0.000 2.299 269 E HA 0.751 5.102 4.350 0.002 0.000 0.260 269 E C -0.887 175.265 176.600 -0.746 0.000 0.944 269 E CA -1.036 55.129 56.400 -0.391 0.000 0.815 269 E CB 2.864 32.395 29.700 -0.281 0.000 1.252 269 E HN 0.727 nan 8.360 nan 0.000 0.418 270 R N -0.620 119.624 120.500 -0.427 0.000 2.905 270 R HA 0.620 4.962 4.340 0.002 0.000 0.260 270 R C -0.410 175.891 176.300 0.002 0.000 1.086 270 R CA 0.225 56.193 56.100 -0.220 0.000 0.978 270 R CB 1.776 32.021 30.300 -0.092 0.000 1.215 270 R HN 0.704 nan 8.270 nan 0.000 0.480 271 G N 0.381 109.219 108.800 0.063 0.000 2.741 271 G HA2 -0.273 3.688 3.960 0.002 0.000 0.222 271 G HA3 -0.273 3.688 3.960 0.002 0.000 0.222 271 G C -0.401 174.616 174.900 0.193 0.000 1.364 271 G CA -0.299 44.866 45.100 0.108 0.000 0.866 271 G HN 0.838 nan 8.290 nan 0.000 0.555 272 T N -0.382 114.256 114.554 0.140 0.000 2.900 272 T HA 0.544 4.895 4.350 0.002 0.000 0.307 272 T C -2.092 172.726 174.700 0.197 0.000 1.065 272 T CA -0.359 61.821 62.100 0.133 0.000 1.105 272 T CB 1.186 70.082 68.868 0.047 0.000 0.979 272 T HN 0.552 nan 8.240 nan 0.000 0.544 273 P HA 0.271 nan 4.420 nan 0.000 0.267 273 P C -2.259 175.099 177.300 0.096 0.000 1.209 273 P CA -0.908 62.274 63.100 0.137 0.000 0.763 273 P CB -0.606 31.053 31.700 -0.069 0.000 0.816 274 P HA 0.066 nan 4.420 nan 0.000 0.270 274 P C -0.203 177.120 177.300 0.038 0.000 1.223 274 P CA -0.091 63.054 63.100 0.074 0.000 0.785 274 P CB 0.444 32.193 31.700 0.083 0.000 0.923 275 K N 0.443 120.853 120.400 0.017 0.000 2.469 275 K HA 0.184 4.506 4.320 0.002 0.000 0.274 275 K C -0.355 176.243 176.600 -0.004 0.000 0.983 275 K CA -0.050 56.234 56.287 -0.005 0.000 0.974 275 K CB 0.122 32.616 32.500 -0.010 0.000 0.913 275 K HN 0.160 nan 8.250 nan 0.000 0.493 276 V N 2.957 122.857 119.914 -0.023 0.000 2.555 276 V HA 0.147 4.268 4.120 0.002 0.000 0.302 276 V C 0.129 176.209 176.094 -0.024 0.000 1.038 276 V CA -0.957 61.334 62.300 -0.016 0.000 0.887 276 V CB 1.729 33.543 31.823 -0.015 0.000 0.991 276 V HN 0.637 nan 8.190 nan 0.000 0.434 277 K N 3.545 123.936 120.400 -0.015 0.000 2.412 277 K HA 0.389 4.710 4.320 0.002 0.000 0.284 277 K C 0.390 176.983 176.600 -0.011 0.000 1.046 277 K CA -0.084 56.194 56.287 -0.015 0.000 0.999 277 K CB 0.750 33.241 32.500 -0.014 0.000 0.941 277 K HN 0.895 nan 8.250 nan 0.000 0.474 278 A N 4.263 127.074 122.820 -0.015 0.000 2.577 278 A HA -0.064 4.257 4.320 0.002 0.000 0.233 278 A C 1.055 178.647 177.584 0.013 0.000 1.076 278 A CA 0.077 52.110 52.037 -0.006 0.000 0.767 278 A CB 0.217 19.210 19.000 -0.012 0.000 1.017 278 A HN 0.917 nan 8.150 nan 0.000 0.511 279 E N 0.789 121.010 120.200 0.034 0.000 2.004 279 E HA -0.023 4.328 4.350 0.002 0.000 0.193 279 E C -0.840 175.783 176.600 0.039 0.000 0.985 279 E CA 1.591 58.019 56.400 0.047 0.000 0.832 279 E CB -1.053 28.696 29.700 0.082 0.000 0.787 279 E HN 0.693 nan 8.360 nan 0.000 0.466 280 P HA 0.215 nan 4.420 nan 0.000 0.263 280 P C -1.127 176.223 177.300 0.084 0.000 1.821 280 P CA -0.034 63.103 63.100 0.062 0.000 1.186 280 P CB -0.034 31.687 31.700 0.036 0.000 1.623 281 D N -0.020 120.434 120.400 0.089 0.000 2.473 281 D HA 0.089 4.731 4.640 0.002 0.000 0.226 281 D C 0.553 176.946 176.300 0.155 0.000 1.089 281 D CA -0.882 53.180 54.000 0.104 0.000 0.883 281 D CB 0.165 41.002 40.800 0.063 0.000 1.029 281 D HN -0.159 nan 8.370 nan 0.000 0.517 282 F N 3.308 123.286 119.950 0.046 0.000 2.161 282 F HA -0.006 4.523 4.527 0.003 0.000 0.300 282 F C 2.083 177.960 175.800 0.129 0.000 1.089 282 F CA 2.416 60.462 58.000 0.076 0.000 1.282 282 F CB 0.053 39.081 39.000 0.047 0.000 1.010 282 F HN 0.592 nan 8.300 nan 0.000 0.485 283 G N -0.577 108.261 108.800 0.063 0.000 2.194 283 G HA2 -0.177 3.785 3.960 0.002 0.000 0.236 283 G HA3 -0.177 3.785 3.960 0.002 0.000 0.236 283 G C 0.049 174.765 174.900 -0.306 0.000 0.987 283 G CA 0.322 45.372 45.100 -0.083 0.000 0.635 283 G HN 1.122 nan 8.290 nan 0.000 0.520 284 V N -3.150 116.661 119.914 -0.172 0.000 3.160 284 V HA 0.826 4.947 4.120 0.002 0.000 0.310 284 V C 0.198 176.349 176.094 0.095 0.000 1.181 284 V CA -1.110 61.125 62.300 -0.109 0.000 1.047 284 V CB 1.864 33.580 31.823 -0.180 0.000 1.068 284 V HN 0.381 nan 8.190 nan 0.000 0.441 285 K N 1.401 121.820 120.400 0.031 0.000 2.368 285 K HA 0.496 4.817 4.320 0.002 0.000 0.282 285 K C -0.790 175.821 176.600 0.018 0.000 1.035 285 K CA -0.364 55.939 56.287 0.026 0.000 0.973 285 K CB 0.544 33.040 32.500 -0.006 0.000 0.957 285 K HN 0.696 nan 8.250 nan 0.000 0.474 286 I N 7.156 127.709 120.570 -0.028 0.000 2.365 286 I HA 0.218 4.390 4.170 0.002 0.000 0.291 286 I C -1.881 174.155 176.117 -0.135 0.000 1.004 286 I CA -2.236 58.987 61.300 -0.127 0.000 1.311 286 I CB 1.385 39.253 38.000 -0.219 0.000 1.401 286 I HN 0.541 nan 8.210 nan 0.000 0.491 287 P HA 0.284 nan 4.420 nan 0.000 0.294 287 P C -0.129 177.017 177.300 -0.257 0.000 1.294 287 P CA -0.536 62.306 63.100 -0.429 0.000 0.827 287 P CB 1.856 32.996 31.700 -0.933 0.000 0.992 288 A N 2.679 125.400 122.820 -0.165 0.000 2.132 288 A HA 0.002 4.323 4.320 0.002 0.000 0.213 288 A C 0.866 178.410 177.584 -0.067 0.000 1.154 288 A CA 0.882 52.881 52.037 -0.062 0.000 0.753 288 A CB -0.265 18.754 19.000 0.032 0.000 0.826 288 A HN 0.473 nan 8.150 nan 0.000 0.469 289 Q N -0.502 119.217 119.800 -0.135 0.000 2.831 289 Q HA 0.179 4.520 4.340 0.002 0.000 0.366 289 Q C -2.270 173.712 176.000 -0.030 0.000 0.899 289 Q CA -1.513 54.266 55.803 -0.040 0.000 0.987 289 Q CB 1.069 29.835 28.738 0.047 0.000 1.382 289 Q HN 0.420 nan 8.270 nan 0.000 0.403 290 P HA -0.170 nan 4.420 nan 0.000 0.223 290 P C 1.225 178.661 177.300 0.227 0.000 1.151 290 P CA 1.046 64.208 63.100 0.103 0.000 0.787 290 P CB 0.341 32.082 31.700 0.068 0.000 0.788 291 Q N 0.462 120.351 119.800 0.149 0.000 2.437 291 Q HA -0.072 4.269 4.340 0.002 0.000 0.210 291 Q C 1.731 177.841 176.000 0.184 0.000 0.972 291 Q CA 1.031 56.923 55.803 0.149 0.000 0.903 291 Q CB -1.303 27.505 28.738 0.116 0.000 0.967 291 Q HN 0.327 nan 8.270 nan 0.000 0.486 292 L N -0.562 120.793 121.223 0.221 0.000 2.478 292 L HA 0.197 4.538 4.340 0.002 0.000 0.223 292 L C 0.885 177.810 176.870 0.092 0.000 1.140 292 L CA 0.144 55.105 54.840 0.203 0.000 0.842 292 L CB -0.052 42.120 42.059 0.188 0.000 0.953 292 L HN 0.177 nan 8.230 nan 0.000 0.452 293 M N 0.401 120.079 119.600 0.130 0.000 2.326 293 M HA 0.483 4.964 4.480 0.002 0.000 0.306 293 M C -1.162 175.191 176.300 0.087 0.000 1.054 293 M CA -0.146 55.169 55.300 0.025 0.000 0.922 293 M CB 1.846 34.329 32.600 -0.194 0.000 1.632 293 M HN -0.163 nan 8.290 nan 0.000 0.436 294 L N 3.101 124.400 121.223 0.126 0.000 2.334 294 L HA 0.596 4.938 4.340 0.002 0.000 0.272 294 L C -0.425 176.574 176.870 0.215 0.000 1.020 294 L CA -1.106 53.824 54.840 0.149 0.000 0.812 294 L CB 1.643 43.787 42.059 0.142 0.000 1.264 294 L HN 0.721 nan 8.230 nan 0.000 0.439 295 D N 0.473 120.960 120.400 0.146 0.000 2.529 295 D HA 0.166 4.807 4.640 0.002 0.000 0.273 295 D C 0.890 177.243 176.300 0.088 0.000 1.197 295 D CA -0.670 53.434 54.000 0.174 0.000 1.070 295 D CB 0.810 41.663 40.800 0.089 0.000 1.134 295 D HN 0.547 nan 8.370 nan 0.000 0.590 296 M N -0.480 119.192 119.600 0.119 0.000 2.086 296 M HA -0.189 4.293 4.480 0.002 0.000 0.261 296 M C 1.391 177.638 176.300 -0.088 0.000 1.067 296 M CA 1.691 56.978 55.300 -0.022 0.000 1.116 296 M CB -0.108 32.547 32.600 0.091 0.000 1.348 296 M HN 0.339 nan 8.290 nan 0.000 0.407 297 E N 0.598 120.774 120.200 -0.039 0.000 2.058 297 E HA -0.249 4.102 4.350 0.002 0.000 0.194 297 E C 1.956 178.535 176.600 -0.034 0.000 0.997 297 E CA 1.868 58.250 56.400 -0.031 0.000 0.801 297 E CB -0.509 29.180 29.700 -0.018 0.000 0.746 297 E HN 0.652 nan 8.360 nan 0.000 0.450 298 Q N -0.240 119.537 119.800 -0.038 0.000 2.079 298 Q HA -0.016 4.325 4.340 0.002 0.000 0.200 298 Q C 2.197 178.153 176.000 -0.074 0.000 0.974 298 Q CA 1.344 57.130 55.803 -0.028 0.000 0.840 298 Q CB -0.196 28.544 28.738 0.005 0.000 0.898 298 Q HN 0.312 nan 8.270 nan 0.000 0.430 299 A N 1.332 124.038 122.820 -0.190 0.000 1.902 299 A HA -0.209 4.113 4.320 0.002 0.000 0.217 299 A C 2.045 179.509 177.584 -0.200 0.000 1.181 299 A CA 1.408 53.256 52.037 -0.316 0.000 0.623 299 A CB -0.525 17.909 19.000 -0.942 0.000 0.818 299 A HN 0.221 nan 8.150 nan 0.000 0.443 300 R N -0.463 119.990 120.500 -0.077 0.000 2.091 300 R HA -0.150 4.192 4.340 0.002 0.000 0.238 300 R C 2.087 178.408 176.300 0.034 0.000 1.136 300 R CA 1.561 57.713 56.100 0.087 0.000 0.959 300 R CB -0.701 29.698 30.300 0.166 0.000 0.856 300 R HN 0.471 nan 8.270 nan 0.000 0.437 301 G N 0.365 109.170 108.800 0.008 0.000 2.586 301 G HA2 -0.128 3.833 3.960 0.002 0.000 0.215 301 G HA3 -0.128 3.833 3.960 0.002 0.000 0.215 301 G C 1.226 176.129 174.900 0.006 0.000 1.128 301 G CA 0.197 45.307 45.100 0.017 0.000 0.774 301 G HN 0.271 nan 8.290 nan 0.000 0.543 302 L N -0.299 120.909 121.223 -0.025 0.000 2.529 302 L HA 0.322 4.663 4.340 0.002 0.000 0.223 302 L C 1.028 177.869 176.870 -0.048 0.000 1.113 302 L CA -0.300 54.522 54.840 -0.031 0.000 0.861 302 L CB -0.128 41.903 42.059 -0.046 0.000 1.012 302 L HN 0.089 nan 8.230 nan 0.000 0.461 303 L N -0.014 121.162 121.223 -0.078 0.000 2.452 303 L HA 0.115 4.457 4.340 0.002 0.000 0.267 303 L C 0.594 177.358 176.870 -0.177 0.000 1.188 303 L CA -0.342 54.360 54.840 -0.230 0.000 0.821 303 L CB 0.085 41.969 42.059 -0.290 0.000 1.102 303 L HN 0.298 nan 8.230 nan 0.000 0.470 304 H N 0.641 119.751 119.070 0.067 0.000 2.791 304 H HA -0.142 4.416 4.556 0.002 0.000 0.302 304 H C -0.339 175.022 175.328 0.056 0.000 1.198 304 H CA 0.505 56.592 56.048 0.066 0.000 1.145 304 H CB -1.324 28.475 29.762 0.061 0.000 1.385 304 H HN 0.562 nan 8.280 nan 0.000 0.409 305 R N -0.089 120.463 120.500 0.087 0.000 2.744 305 R HA 0.275 4.616 4.340 0.002 0.000 0.279 305 R C 0.863 177.201 176.300 0.063 0.000 0.977 305 R CA -0.798 55.345 56.100 0.071 0.000 0.906 305 R CB 1.342 31.670 30.300 0.047 0.000 1.197 305 R HN -0.065 nan 8.270 nan 0.000 0.463 306 Q N 0.847 120.681 119.800 0.057 0.000 2.331 306 Q HA -0.063 4.278 4.340 0.002 0.000 0.203 306 Q C 0.410 176.431 176.000 0.035 0.000 0.944 306 Q CA 1.200 57.033 55.803 0.049 0.000 0.892 306 Q CB 0.257 29.020 28.738 0.043 0.000 0.983 306 Q HN 0.633 nan 8.270 nan 0.000 0.482 307 D N -1.103 119.314 120.400 0.028 0.000 2.402 307 D HA 0.333 4.974 4.640 0.002 0.000 0.216 307 D C -0.200 176.108 176.300 0.013 0.000 1.128 307 D CA -0.199 53.811 54.000 0.016 0.000 0.833 307 D CB 0.304 41.113 40.800 0.015 0.000 0.971 307 D HN 0.001 nan 8.370 nan 0.000 0.503 308 A N -0.732 122.098 122.820 0.017 0.000 2.604 308 A HA 0.691 5.013 4.320 0.002 0.000 0.295 308 A C -1.213 176.373 177.584 0.003 0.000 1.067 308 A CA -0.684 51.356 52.037 0.006 0.000 0.683 308 A CB 1.709 20.712 19.000 0.004 0.000 1.281 308 A HN -0.010 nan 8.150 nan 0.000 0.407 309 S N 0.020 115.707 115.700 -0.023 0.000 2.548 309 S HA 0.589 5.061 4.470 0.002 0.000 0.276 309 S C -1.520 173.039 174.600 -0.069 0.000 1.129 309 S CA -0.396 57.787 58.200 -0.028 0.000 0.931 309 S CB 1.497 64.686 63.200 -0.018 0.000 1.068 309 S HN 1.041 nan 8.310 nan 0.000 0.480 310 L N 4.306 125.511 121.223 -0.031 0.000 2.276 310 L HA 0.651 4.992 4.340 0.002 0.000 0.286 310 L C -1.198 175.734 176.870 0.102 0.000 1.024 310 L CA -0.285 54.567 54.840 0.020 0.000 0.826 310 L CB 0.913 42.956 42.059 -0.027 0.000 1.211 310 L HN 0.462 nan 8.230 nan 0.000 0.422 311 V N 4.002 123.940 119.914 0.041 0.000 2.370 311 V HA 0.380 4.501 4.120 0.002 0.000 0.283 311 V C 0.347 176.363 176.094 -0.131 0.000 1.023 311 V CA -0.545 61.724 62.300 -0.052 0.000 0.857 311 V CB 1.459 33.119 31.823 -0.271 0.000 0.985 311 V HN 0.807 nan 8.190 nan 0.000 0.443 312 S N 5.944 121.547 115.700 -0.161 0.000 2.422 312 S HA 0.348 4.819 4.470 0.002 0.000 0.283 312 S C 0.081 174.588 174.600 -0.156 0.000 1.163 312 S CA -0.602 57.361 58.200 -0.394 0.000 1.054 312 S CB -0.158 63.096 63.200 0.090 0.000 0.967 312 S HN 0.485 nan 8.310 nan 0.000 0.499 313 I N 6.814 127.271 120.570 -0.189 0.000 2.373 313 I HA 0.337 4.508 4.170 0.002 0.000 0.287 313 I C 0.598 176.754 176.117 0.065 0.000 1.124 313 I CA 0.154 61.454 61.300 -0.000 0.000 1.273 313 I CB -0.940 37.064 38.000 0.007 0.000 1.578 313 I HN 0.569 nan 8.210 nan 0.000 0.572 314 R N 1.159 121.752 120.500 0.156 0.000 2.837 314 R HA 0.503 4.844 4.340 0.002 0.000 0.271 314 R C 0.274 176.788 176.300 0.356 0.000 0.993 314 R CA -0.696 55.522 56.100 0.198 0.000 0.931 314 R CB 2.167 32.542 30.300 0.126 0.000 1.206 314 R HN 0.391 nan 8.270 nan 0.000 0.474 315 S N 0.269 116.116 115.700 0.245 0.000 2.576 315 S HA -0.052 4.419 4.470 0.002 0.000 0.272 315 S C 0.972 175.718 174.600 0.244 0.000 1.352 315 S CA -0.734 57.643 58.200 0.296 0.000 1.021 315 S CB 0.633 63.927 63.200 0.156 0.000 0.887 315 S HN 0.798 nan 8.310 nan 0.000 0.542 316 W N 1.973 123.267 121.300 -0.010 0.000 2.335 316 W HA -0.063 4.598 4.660 0.002 0.000 0.311 316 W C -1.589 174.804 176.519 -0.209 0.000 1.213 316 W CA 1.618 58.716 57.345 -0.411 0.000 1.274 316 W CB -1.625 27.546 29.460 -0.482 0.000 1.148 316 W HN 0.598 nan 8.180 nan 0.000 0.498 317 P HA -0.185 nan 4.420 nan 0.000 0.218 317 P C 1.025 178.180 177.300 -0.242 0.000 1.148 317 P CA 2.273 65.266 63.100 -0.178 0.000 0.822 317 P CB -0.264 31.403 31.700 -0.055 0.000 0.784 318 E N -1.593 118.496 120.200 -0.185 0.000 2.072 318 E HA -0.165 4.187 4.350 0.002 0.000 0.191 318 E C 1.749 178.141 176.600 -0.347 0.000 0.985 318 E CA 0.750 57.012 56.400 -0.231 0.000 0.801 318 E CB -0.679 28.935 29.700 -0.144 0.000 0.750 318 E HN 0.200 nan 8.360 nan 0.000 0.452 319 F N 1.616 121.247 119.950 -0.532 0.000 2.202 319 F HA -0.129 4.399 4.527 0.002 0.000 0.301 319 F C 1.991 177.342 175.800 -0.747 0.000 1.082 319 F CA 1.296 58.894 58.000 -0.671 0.000 1.313 319 F CB 0.069 38.505 39.000 -0.939 0.000 1.024 319 F HN -0.007 nan 8.300 nan 0.000 0.495 320 I N -3.186 116.932 120.570 -0.753 0.000 3.860 320 I HA 0.456 4.627 4.170 0.002 0.000 0.319 320 I C 1.420 177.277 176.117 -0.432 0.000 1.279 320 I CA 0.733 61.632 61.300 -0.669 0.000 1.220 320 I CB -0.148 37.423 38.000 -0.715 0.000 1.027 320 I HN 0.144 nan 8.210 nan 0.000 0.428 321 G N 1.117 109.682 108.800 -0.392 0.000 2.131 321 G HA2 -0.256 3.705 3.960 0.002 0.000 0.223 321 G HA3 -0.256 3.705 3.960 0.002 0.000 0.223 321 G C 0.623 175.416 174.900 -0.179 0.000 0.990 321 G CA 0.442 45.381 45.100 -0.269 0.000 0.671 321 G HN 0.334 nan 8.290 nan 0.000 0.521 322 T N -0.489 113.954 114.554 -0.186 0.000 2.857 322 T HA 0.248 4.600 4.350 0.002 0.000 0.266 322 T C 1.136 175.781 174.700 -0.092 0.000 1.048 322 T CA 2.121 64.150 62.100 -0.119 0.000 1.139 322 T CB 0.141 68.942 68.868 -0.110 0.000 0.874 322 T HN 0.914 nan 8.240 nan 0.000 0.455 323 T N -0.503 113.984 114.554 -0.111 0.000 2.894 323 T HA 0.390 4.742 4.350 0.002 0.000 0.309 323 T C 1.150 175.798 174.700 -0.087 0.000 1.208 323 T CA -0.108 61.943 62.100 -0.081 0.000 1.016 323 T CB 1.744 70.563 68.868 -0.081 0.000 1.192 323 T HN 0.011 nan 8.240 nan 0.000 0.491 324 S N 2.003 117.689 115.700 -0.023 0.000 2.406 324 S HA 0.283 4.755 4.470 0.002 0.000 0.228 324 S C 1.833 176.449 174.600 0.027 0.000 1.020 324 S CA 1.562 59.798 58.200 0.059 0.000 0.965 324 S CB -0.550 62.749 63.200 0.166 0.000 0.798 324 S HN 2.122 nan 8.310 nan 0.000 0.488 325 G N -0.654 108.080 108.800 -0.110 0.000 2.232 325 G HA2 -0.168 3.793 3.960 0.002 0.000 0.226 325 G HA3 -0.168 3.793 3.960 0.002 0.000 0.226 325 G C -0.137 174.365 174.900 -0.663 0.000 0.996 325 G CA 0.117 44.998 45.100 -0.365 0.000 0.626 325 G HN 0.588 nan 8.290 nan 0.000 0.509 326 Y N 0.214 120.368 120.300 -0.243 0.000 2.492 326 Y HA 0.496 5.048 4.550 0.002 0.000 0.346 326 Y C 1.385 177.053 175.900 -0.386 0.000 0.997 326 Y CA -0.246 57.589 58.100 -0.441 0.000 1.025 326 Y CB 2.004 39.939 38.460 -0.875 0.000 1.263 326 Y HN 0.227 nan 8.280 nan 0.000 0.454 327 S N 0.545 116.159 115.700 -0.143 0.000 2.419 327 S HA -0.238 4.234 4.470 0.002 0.000 0.233 327 S C 1.112 175.709 174.600 -0.005 0.000 1.016 327 S CA 1.691 59.866 58.200 -0.041 0.000 0.974 327 S CB -0.657 62.555 63.200 0.021 0.000 0.786 327 S HN 0.819 nan 8.310 nan 0.000 0.492 328 Y N 0.156 120.450 120.300 -0.010 0.000 2.458 328 Y HA 0.593 5.144 4.550 0.002 0.000 0.256 328 Y C 0.307 176.168 175.900 -0.064 0.000 1.159 328 Y CA -1.360 56.714 58.100 -0.043 0.000 1.261 328 Y CB -0.207 38.198 38.460 -0.091 0.000 1.119 328 Y HN 0.110 nan 8.280 nan 0.000 0.524 329 I N 1.945 122.278 120.570 -0.394 0.000 2.315 329 I HA 0.244 4.415 4.170 0.002 0.000 0.291 329 I C 0.434 176.575 176.117 0.040 0.000 1.006 329 I CA -0.498 60.721 61.300 -0.134 0.000 1.265 329 I CB 1.742 39.668 38.000 -0.124 0.000 1.387 329 I HN -0.006 nan 8.210 nan 0.000 0.475 330 K N 5.944 126.401 120.400 0.095 0.000 2.029 330 K HA 0.173 4.494 4.320 0.002 0.000 0.205 330 K C -1.706 174.982 176.600 0.146 0.000 1.042 330 K CA 0.746 57.092 56.287 0.099 0.000 0.949 330 K CB -1.048 31.501 32.500 0.082 0.000 0.740 330 K HN 0.373 nan 8.250 nan 0.000 0.442 331 P HA 0.038 nan 4.420 nan 0.000 0.267 331 P C -0.968 176.611 177.300 0.465 0.000 1.200 331 P CA 0.314 63.568 63.100 0.257 0.000 0.772 331 P CB 0.600 32.405 31.700 0.174 0.000 0.855 332 K N 1.208 121.824 120.400 0.360 0.000 2.259 332 K HA 0.738 5.059 4.320 0.002 0.000 0.252 332 K C 0.095 176.772 176.600 0.129 0.000 0.936 332 K CA -0.464 55.937 56.287 0.190 0.000 0.810 332 K CB 1.886 34.419 32.500 0.054 0.000 1.143 332 K HN 0.803 nan 8.250 nan 0.000 0.427 333 G N 1.262 109.893 108.800 -0.281 0.000 2.325 333 G HA2 0.054 4.015 3.960 0.002 0.000 0.285 333 G HA3 0.054 4.015 3.960 0.002 0.000 0.285 333 G C -1.858 172.353 174.900 -1.148 0.000 1.303 333 G CA -0.724 44.105 45.100 -0.451 0.000 0.970 333 G HN 0.478 nan 8.290 nan 0.000 0.490 334 E N -1.020 118.706 120.200 -0.790 0.000 2.367 334 E HA 0.670 5.021 4.350 0.002 0.000 0.273 334 E C 0.048 176.527 176.600 -0.203 0.000 0.903 334 E CA -0.913 55.047 56.400 -0.734 0.000 0.764 334 E CB 1.540 30.754 29.700 -0.810 0.000 1.252 334 E HN 0.655 nan 8.360 nan 0.000 0.446 335 I N 2.623 123.125 120.570 -0.113 0.000 2.752 335 I HA 0.057 4.228 4.170 0.002 0.000 0.286 335 I C 0.456 176.473 176.117 -0.168 0.000 1.180 335 I CA 0.133 61.223 61.300 -0.349 0.000 1.404 335 I CB 0.230 37.659 38.000 -0.951 0.000 1.389 335 I HN 0.546 nan 8.210 nan 0.000 0.549 336 A N 5.521 128.359 122.820 0.030 0.000 2.548 336 A HA 0.390 4.711 4.320 0.002 0.000 0.247 336 A C 1.321 178.933 177.584 0.047 0.000 1.067 336 A CA 0.598 52.683 52.037 0.080 0.000 0.757 336 A CB -0.227 18.895 19.000 0.203 0.000 0.996 336 A HN 1.238 nan 8.150 nan 0.000 0.504 337 G N 0.939 109.775 108.800 0.059 0.000 2.175 337 G HA2 0.155 4.116 3.960 0.002 0.000 0.244 337 G HA3 0.155 4.116 3.960 0.002 0.000 0.244 337 G C 0.583 175.481 174.900 -0.005 0.000 0.982 337 G CA 0.350 45.447 45.100 -0.005 0.000 0.641 337 G HN 2.171 nan 8.290 nan 0.000 0.527 338 A N 0.199 123.042 122.820 0.038 0.000 2.407 338 A HA 0.735 5.056 4.320 0.002 0.000 0.248 338 A C 0.688 178.454 177.584 0.304 0.000 1.082 338 A CA 0.162 52.286 52.037 0.145 0.000 0.785 338 A CB 0.303 19.440 19.000 0.228 0.000 1.020 338 A HN 0.524 nan 8.150 nan 0.000 0.489 339 R N 0.420 121.072 120.500 0.254 0.000 2.368 339 R HA 0.199 4.540 4.340 0.002 0.000 0.302 339 R C -1.058 175.176 176.300 -0.110 0.000 1.002 339 R CA -0.357 55.887 56.100 0.239 0.000 0.929 339 R CB 1.117 31.620 30.300 0.340 0.000 1.073 339 R HN 0.776 nan 8.270 nan 0.000 0.464 340 W N 2.820 123.396 121.300 -1.206 0.000 2.303 340 W HA 0.194 4.855 4.660 0.002 0.000 0.318 340 W C 0.593 176.701 176.519 -0.684 0.000 1.362 340 W CA -0.379 56.129 57.345 -1.394 0.000 1.234 340 W CB 0.898 28.906 29.460 -2.420 0.000 1.248 340 W HN 0.794 nan 8.180 nan 0.000 0.546 341 G N 3.636 112.112 108.800 -0.541 0.000 3.337 341 G HA2 0.160 4.122 3.960 0.002 0.000 0.246 341 G HA3 0.160 4.122 3.960 0.002 0.000 0.246 341 G C -0.443 174.400 174.900 -0.096 0.000 1.131 341 G CA -0.093 44.942 45.100 -0.108 0.000 0.773 341 G HN 0.738 nan 8.290 nan 0.000 0.544 342 H N -2.452 115.712 119.070 -1.512 0.000 3.456 342 H HA -0.028 4.530 4.556 0.002 0.000 0.280 342 H C 0.816 175.957 175.328 -0.313 0.000 0.808 342 H CA 1.146 56.349 56.048 -1.409 0.000 0.966 342 H CB -0.725 28.436 29.762 -1.001 0.000 0.996 342 H HN 0.680 nan 8.280 nan 0.000 0.670 343 A N -0.720 122.148 122.820 0.081 0.000 1.845 343 A HA 0.696 5.018 4.320 0.002 0.000 0.142 343 A C 0.594 178.311 177.584 0.223 0.000 1.557 343 A CA 0.928 53.156 52.037 0.319 0.000 2.797 343 A CB -0.067 19.085 19.000 0.254 0.000 2.940 343 A HN 1.499 nan 8.150 nan 0.000 1.274 344 G N -1.296 107.624 108.800 0.199 0.000 2.706 344 G HA2 0.539 4.500 3.960 0.002 0.000 0.307 344 G HA3 0.539 4.500 3.960 0.002 0.000 0.307 344 G C 0.800 175.795 174.900 0.159 0.000 1.307 344 G CA 1.225 46.412 45.100 0.146 0.000 0.790 344 G HN 1.387 nan 8.290 nan 0.000 0.503 345 S N -0.898 114.860 115.700 0.097 0.000 2.402 345 S HA 0.078 4.550 4.470 0.002 0.000 0.229 345 S C 0.679 175.320 174.600 0.068 0.000 1.021 345 S CA 1.975 60.212 58.200 0.061 0.000 0.974 345 S CB -0.418 62.762 63.200 -0.034 0.000 0.800 345 S HN 0.937 nan 8.310 nan 0.000 0.484 346 D N -0.053 120.401 120.400 0.091 0.000 2.798 346 D HA 0.353 4.994 4.640 0.002 0.000 0.308 346 D C 0.782 177.116 176.300 0.056 0.000 1.187 346 D CA -0.083 53.954 54.000 0.062 0.000 1.033 346 D CB 0.576 41.405 40.800 0.048 0.000 1.445 346 D HN 0.085 nan 8.370 nan 0.000 0.550 347 S N -1.757 113.905 115.700 -0.063 0.000 2.507 347 S HA -0.068 4.404 4.470 0.002 0.000 0.235 347 S C 1.274 175.840 174.600 -0.056 0.000 0.988 347 S CA 1.293 59.397 58.200 -0.161 0.000 0.944 347 S CB -1.059 61.802 63.200 -0.565 0.000 0.762 347 S HN 0.738 nan 8.310 nan 0.000 0.526 348 T N -2.014 112.547 114.554 0.012 0.000 3.182 348 T HA 0.429 4.780 4.350 0.002 0.000 0.277 348 T C -0.178 174.416 174.700 -0.177 0.000 1.013 348 T CA -0.588 61.516 62.100 0.008 0.000 0.900 348 T CB -0.209 68.603 68.868 -0.093 0.000 1.098 348 T HN 0.472 nan 8.240 nan 0.000 0.543 349 H N -0.085 119.002 119.070 0.029 0.000 2.894 349 H HA 0.672 5.229 4.556 0.002 0.000 0.368 349 H C -0.029 175.290 175.328 -0.015 0.000 1.181 349 H CA -1.226 54.813 56.048 -0.014 0.000 1.146 349 H CB 1.655 31.418 29.762 0.002 0.000 1.839 349 H HN -0.040 nan 8.280 nan 0.000 0.557 350 M N 1.514 121.147 119.600 0.055 0.000 3.181 350 M HA 0.119 4.600 4.480 0.002 0.000 0.422 350 M C 0.301 176.434 176.300 -0.278 0.000 1.481 350 M CA 0.021 55.260 55.300 -0.101 0.000 0.783 350 M CB 0.338 32.803 32.600 -0.224 0.000 1.437 350 M HN 0.669 nan 8.290 nan 0.000 0.505 351 E N 0.866 121.015 120.200 -0.085 0.000 2.171 351 E HA -0.190 4.161 4.350 0.002 0.000 0.197 351 E C 1.057 177.564 176.600 -0.154 0.000 0.997 351 E CA 1.450 57.797 56.400 -0.089 0.000 0.810 351 E CB 0.093 29.773 29.700 -0.034 0.000 0.738 351 E HN 0.417 nan 8.360 nan 0.000 0.467 352 D N -0.740 119.557 120.400 -0.172 0.000 2.348 352 D HA -0.096 4.545 4.640 0.002 0.000 0.216 352 D C 0.693 176.618 176.300 -0.624 0.000 0.970 352 D CA 0.777 54.550 54.000 -0.378 0.000 0.889 352 D CB 0.015 40.546 40.800 -0.448 0.000 0.912 352 D HN 0.266 nan 8.370 nan 0.000 0.524 353 F N -0.483 119.309 119.950 -0.264 0.000 2.678 353 F HA 0.201 4.729 4.527 0.002 0.000 0.305 353 F C 0.692 176.427 175.800 -0.108 0.000 1.090 353 F CA -0.208 57.668 58.000 -0.206 0.000 1.272 353 F CB 0.309 39.283 39.000 -0.043 0.000 1.060 353 F HN -0.128 nan 8.300 nan 0.000 0.576 354 H N -0.768 118.293 119.070 -0.016 0.000 2.529 354 H HA 0.323 4.880 4.556 0.002 0.000 0.348 354 H C -0.387 174.789 175.328 -0.253 0.000 1.152 354 H CA -1.037 54.950 56.048 -0.103 0.000 1.202 354 H CB 1.147 30.877 29.762 -0.052 0.000 1.562 354 H HN 0.002 nan 8.280 nan 0.000 0.515 355 N N 2.053 120.594 118.700 -0.265 0.000 2.379 355 N HA 0.032 4.773 4.740 0.002 0.000 0.260 355 N C -1.656 173.492 175.510 -0.603 0.000 1.254 355 N CA -1.467 51.154 53.050 -0.715 0.000 0.958 355 N CB 0.671 38.469 38.487 -1.149 0.000 1.208 355 N HN 0.433 nan 8.380 nan 0.000 0.532 356 P HA -0.120 nan 4.420 nan 0.000 0.222 356 P C -0.091 177.034 177.300 -0.292 0.000 1.147 356 P CA 1.106 63.957 63.100 -0.414 0.000 0.790 356 P CB 0.055 31.553 31.700 -0.338 0.000 0.780 357 D N -2.525 117.659 120.400 -0.360 0.000 2.339 357 D HA 0.127 4.769 4.640 0.002 0.000 0.217 357 D C 1.424 177.634 176.300 -0.149 0.000 1.050 357 D CA 0.494 54.406 54.000 -0.148 0.000 0.856 357 D CB -0.722 40.073 40.800 -0.009 0.000 0.922 357 D HN 0.188 nan 8.370 nan 0.000 0.518 358 G N 0.119 108.788 108.800 -0.219 0.000 2.194 358 G HA2 -0.268 3.693 3.960 0.002 0.000 0.236 358 G HA3 -0.268 3.693 3.960 0.002 0.000 0.236 358 G C 0.569 175.269 174.900 -0.333 0.000 0.987 358 G CA 0.379 45.308 45.100 -0.285 0.000 0.635 358 G HN 0.751 nan 8.290 nan 0.000 0.520 359 T N -1.448 112.992 114.554 -0.190 0.000 2.788 359 T HA 0.598 4.949 4.350 0.002 0.000 0.287 359 T C 0.940 175.577 174.700 -0.104 0.000 1.007 359 T CA 0.128 62.168 62.100 -0.100 0.000 1.005 359 T CB 1.308 70.167 68.868 -0.016 0.000 1.012 359 T HN 0.629 nan 8.240 nan 0.000 0.530 360 M N 1.693 121.217 119.600 -0.128 0.000 2.246 360 M HA 0.149 4.630 4.480 0.002 0.000 0.350 360 M C 0.685 176.868 176.300 -0.195 0.000 1.406 360 M CA -0.314 54.790 55.300 -0.327 0.000 1.089 360 M CB 0.350 32.537 32.600 -0.689 0.000 1.782 360 M HN 0.687 nan 8.290 nan 0.000 0.457 361 R N 2.913 123.304 120.500 -0.182 0.000 2.734 361 R HA 0.025 4.366 4.340 0.002 0.000 0.266 361 R C -0.106 176.137 176.300 -0.095 0.000 1.044 361 R CA 0.143 56.156 56.100 -0.145 0.000 1.128 361 R CB 0.588 30.778 30.300 -0.183 0.000 1.010 361 R HN 0.854 nan 8.270 nan 0.000 0.461 362 S N 2.173 117.868 115.700 -0.009 0.000 2.810 362 S HA -0.119 4.352 4.470 0.002 0.000 0.329 362 S C 1.393 176.013 174.600 0.034 0.000 1.231 362 S CA 0.359 58.612 58.200 0.088 0.000 1.042 362 S CB 0.545 63.795 63.200 0.082 0.000 0.756 362 S HN 0.670 nan 8.310 nan 0.000 0.504 363 A N 4.934 127.808 122.820 0.090 0.000 1.978 363 A HA -0.112 4.210 4.320 0.002 0.000 0.220 363 A C 1.841 179.455 177.584 0.050 0.000 1.170 363 A CA 1.888 53.948 52.037 0.039 0.000 0.636 363 A CB -0.654 18.410 19.000 0.106 0.000 0.810 363 A HN 0.892 nan 8.150 nan 0.000 0.448 364 D N 0.300 120.765 120.400 0.109 0.000 2.144 364 D HA -0.122 4.519 4.640 0.002 0.000 0.199 364 D C 1.289 177.597 176.300 0.013 0.000 0.984 364 D CA 1.461 55.518 54.000 0.096 0.000 0.834 364 D CB -0.356 40.523 40.800 0.131 0.000 0.955 364 D HN 0.421 nan 8.370 nan 0.000 0.465 365 D N 0.180 120.560 120.400 -0.034 0.000 2.103 365 D HA -0.037 4.604 4.640 0.002 0.000 0.199 365 D C 2.339 178.470 176.300 -0.282 0.000 0.978 365 D CA 0.340 54.255 54.000 -0.143 0.000 0.829 365 D CB -0.257 40.461 40.800 -0.136 0.000 0.981 365 D HN 0.255 nan 8.370 nan 0.000 0.464 366 I N 0.953 121.306 120.570 -0.361 0.000 2.226 366 I HA -0.241 3.931 4.170 0.002 0.000 0.245 366 I C 2.220 178.021 176.117 -0.526 0.000 1.100 366 I CA 1.086 61.988 61.300 -0.664 0.000 1.374 366 I CB -0.460 37.107 38.000 -0.721 0.000 1.057 366 I HN -0.020 nan 8.210 nan 0.000 0.413 367 T N 0.875 115.333 114.554 -0.161 0.000 2.720 367 T HA -0.206 4.145 4.350 0.002 0.000 0.268 367 T C 2.022 176.820 174.700 0.163 0.000 1.037 367 T CA 1.622 63.822 62.100 0.166 0.000 1.144 367 T CB -0.314 68.715 68.868 0.269 0.000 0.864 367 T HN 0.507 nan 8.240 nan 0.000 0.444 368 A N 1.085 123.921 122.820 0.027 0.000 1.897 368 A HA 0.088 4.409 4.320 0.002 0.000 0.215 368 A C 2.301 179.897 177.584 0.020 0.000 1.181 368 A CA 1.495 53.548 52.037 0.028 0.000 0.620 368 A CB -0.666 18.309 19.000 -0.041 0.000 0.821 368 A HN 0.510 nan 8.150 nan 0.000 0.443 369 M N -1.510 118.018 119.600 -0.120 0.000 2.108 369 M HA -0.177 4.305 4.480 0.002 0.000 0.261 369 M C 1.895 178.311 176.300 0.192 0.000 1.066 369 M CA 1.817 57.015 55.300 -0.171 0.000 1.107 369 M CB -0.187 32.063 32.600 -0.584 0.000 1.356 369 M HN 0.581 nan 8.290 nan 0.000 0.406 370 W N 0.815 122.175 121.300 0.100 0.000 2.409 370 W HA -0.042 4.619 4.660 0.002 0.000 0.299 370 W C 2.457 179.151 176.519 0.292 0.000 1.203 370 W CA 1.086 58.572 57.345 0.236 0.000 1.298 370 W CB -1.082 28.554 29.460 0.294 0.000 1.127 370 W HN 0.298 nan 8.180 nan 0.000 0.528 371 K N 0.501 121.180 120.400 0.464 0.000 2.103 371 K HA -0.152 4.169 4.320 0.002 0.000 0.207 371 K C 2.020 178.766 176.600 0.243 0.000 1.048 371 K CA 1.744 58.220 56.287 0.315 0.000 0.930 371 K CB -0.259 32.373 32.500 0.220 0.000 0.716 371 K HN -0.035 nan 8.250 nan 0.000 0.444 372 A N -0.310 122.650 122.820 0.234 0.000 2.067 372 A HA -0.133 4.188 4.320 0.002 0.000 0.219 372 A C 1.161 178.802 177.584 0.095 0.000 1.158 372 A CA 0.850 52.968 52.037 0.136 0.000 0.661 372 A CB -0.590 18.485 19.000 0.125 0.000 0.801 372 A HN 0.555 nan 8.150 nan 0.000 0.452 373 W N -0.512 120.910 121.300 0.203 0.000 3.325 373 W HA 0.270 4.931 4.660 0.002 0.000 0.370 373 W C 0.707 177.330 176.519 0.173 0.000 1.169 373 W CA 0.151 57.618 57.345 0.204 0.000 1.874 373 W CB 0.118 29.722 29.460 0.240 0.000 1.076 373 W HN 0.494 nan 8.180 nan 0.000 0.684 374 N N 1.066 119.937 118.700 0.285 0.000 2.754 374 N HA -0.221 4.520 4.740 0.002 0.000 0.248 374 N C -1.001 174.648 175.510 0.232 0.000 1.093 374 N CA 0.758 53.936 53.050 0.214 0.000 0.699 374 N CB -1.573 37.009 38.487 0.159 0.000 1.016 374 N HN 0.178 nan 8.380 nan 0.000 0.552 375 I N 0.517 121.266 120.570 0.298 0.000 2.382 375 I HA 0.322 4.494 4.170 0.002 0.000 0.286 375 I C 0.192 176.548 176.117 0.398 0.000 1.002 375 I CA -0.464 61.003 61.300 0.278 0.000 1.135 375 I CB 1.368 39.485 38.000 0.195 0.000 1.288 375 I HN -0.021 nan 8.210 nan 0.000 0.448 376 K N 7.174 127.692 120.400 0.198 0.000 2.477 376 K HA 0.435 4.756 4.320 0.002 0.000 0.255 376 K C -2.048 174.176 176.600 -0.627 0.000 0.952 376 K CA -1.469 54.778 56.287 -0.067 0.000 0.826 376 K CB 2.467 34.943 32.500 -0.039 0.000 1.331 376 K HN 0.153 nan 8.250 nan 0.000 0.437 377 P HA -0.076 nan 4.420 nan 0.000 0.233 377 P C 0.034 176.992 177.300 -0.571 0.000 1.167 377 P CA 1.061 63.235 63.100 -1.543 0.000 0.770 377 P CB 0.427 31.125 31.700 -1.669 0.000 0.837 378 E N -0.344 119.649 120.200 -0.344 0.000 2.347 378 E HA -0.057 4.295 4.350 0.002 0.000 0.196 378 E C 0.929 177.468 176.600 -0.102 0.000 1.008 378 E CA 0.592 56.892 56.400 -0.168 0.000 0.852 378 E CB -0.395 29.239 29.700 -0.109 0.000 0.783 378 E HN 0.501 nan 8.360 nan 0.000 0.505 379 Q N 0.497 120.235 119.800 -0.103 0.000 2.312 379 Q HA 0.163 4.504 4.340 0.002 0.000 0.236 379 Q C -0.150 175.847 176.000 -0.006 0.000 0.965 379 Q CA -0.336 55.446 55.803 -0.035 0.000 0.894 379 Q CB 0.715 29.445 28.738 -0.014 0.000 1.225 379 Q HN 0.074 nan 8.270 nan 0.000 0.478 380 Q N 1.286 121.092 119.800 0.010 0.000 2.293 380 Q HA 0.292 4.634 4.340 0.002 0.000 0.263 380 Q C -1.487 174.513 176.000 -0.000 0.000 1.002 380 Q CA -0.215 55.604 55.803 0.026 0.000 0.910 380 Q CB 0.635 29.389 28.738 0.027 0.000 1.185 380 Q HN 0.372 nan 8.270 nan 0.000 0.401 381 V N 3.299 123.207 119.914 -0.011 0.000 2.588 381 V HA 0.467 4.589 4.120 0.002 0.000 0.304 381 V C -0.672 175.267 176.094 -0.259 0.000 1.042 381 V CA -0.667 61.537 62.300 -0.161 0.000 0.877 381 V CB 1.956 33.681 31.823 -0.163 0.000 0.996 381 V HN 0.755 nan 8.190 nan 0.000 0.425 382 S N 4.004 119.516 115.700 -0.315 0.000 2.557 382 S HA 0.793 5.264 4.470 0.002 0.000 0.291 382 S C -1.161 173.300 174.600 -0.232 0.000 1.116 382 S CA -0.388 57.716 58.200 -0.159 0.000 0.992 382 S CB 0.656 63.882 63.200 0.044 0.000 1.028 382 S HN 0.372 nan 8.310 nan 0.000 0.484 383 F N 4.782 124.828 119.950 0.161 0.000 2.399 383 F HA 0.626 5.154 4.527 0.002 0.000 0.334 383 F C 0.119 176.044 175.800 0.208 0.000 1.097 383 F CA -0.578 57.479 58.000 0.094 0.000 1.076 383 F CB 1.035 40.047 39.000 0.019 0.000 1.162 383 F HN 0.650 nan 8.300 nan 0.000 0.495 384 Y N 0.592 121.055 120.300 0.271 0.000 2.625 384 Y HA 0.713 5.265 4.550 0.002 0.000 0.338 384 Y C -0.650 175.362 175.900 0.186 0.000 1.123 384 Y CA -1.750 56.463 58.100 0.187 0.000 1.046 384 Y CB 0.936 39.515 38.460 0.198 0.000 1.299 384 Y HN 0.804 nan 8.280 nan 0.000 0.464 385 C N -0.775 118.648 119.300 0.206 0.000 4.352 385 C HA 0.863 5.324 4.460 0.002 0.000 0.272 385 C C 1.863 177.081 174.990 0.379 0.000 4.723 385 C CA 0.229 59.349 59.018 0.170 0.000 1.672 385 C CB 1.094 28.926 27.740 0.153 0.000 5.549 385 C HN 1.197 nan 8.230 nan 0.000 0.506 386 G N 0.486 109.482 108.800 0.327 0.000 2.464 386 G HA2 0.192 4.153 3.960 0.002 0.000 0.214 386 G HA3 0.192 4.153 3.960 0.002 0.000 0.214 386 G C 1.362 176.303 174.900 0.068 0.000 1.218 386 G CA 2.642 47.846 45.100 0.173 0.000 0.794 386 G HN 1.425 nan 8.290 nan 0.000 0.542 387 T N -4.758 109.810 114.554 0.023 0.000 3.087 387 T HA 0.472 4.823 4.350 0.002 0.000 0.283 387 T C 1.388 176.184 174.700 0.159 0.000 0.956 387 T CA 0.829 62.984 62.100 0.091 0.000 0.894 387 T CB 0.878 69.789 68.868 0.072 0.000 1.160 387 T HN 1.562 nan 8.240 nan 0.000 0.532 388 G N 0.153 109.061 108.800 0.180 0.000 2.255 388 G HA2 -0.177 3.784 3.960 0.002 0.000 0.196 388 G HA3 -0.177 3.784 3.960 0.002 0.000 0.196 388 G C 0.680 175.722 174.900 0.237 0.000 0.998 388 G CA 0.054 45.266 45.100 0.187 0.000 0.656 388 G HN 0.312 nan 8.290 nan 0.000 0.490 389 W N 1.233 122.483 121.300 -0.083 0.000 2.329 389 W HA 0.109 4.771 4.660 0.003 0.000 0.324 389 W C 2.726 179.213 176.519 -0.053 0.000 1.222 389 W CA 1.872 59.112 57.345 -0.174 0.000 1.270 389 W CB -0.852 28.305 29.460 -0.505 0.000 1.167 389 W HN 0.284 nan 8.180 nan 0.000 0.467 390 R N -0.104 120.568 120.500 0.287 0.000 2.105 390 R HA -0.121 4.220 4.340 0.002 0.000 0.239 390 R C 2.281 178.598 176.300 0.029 0.000 1.135 390 R CA 1.670 57.914 56.100 0.242 0.000 0.967 390 R CB -0.920 29.520 30.300 0.233 0.000 0.861 390 R HN 0.156 nan 8.270 nan 0.000 0.442 391 A N 0.352 123.208 122.820 0.059 0.000 1.969 391 A HA -0.103 4.218 4.320 0.002 0.000 0.218 391 A C 2.131 179.704 177.584 -0.020 0.000 1.169 391 A CA 1.475 53.530 52.037 0.031 0.000 0.635 391 A CB -0.227 18.865 19.000 0.154 0.000 0.810 391 A HN 0.221 nan 8.150 nan 0.000 0.445 392 S N -0.524 115.168 115.700 -0.013 0.000 2.368 392 S HA -0.163 4.308 4.470 0.002 0.000 0.224 392 S C 1.914 176.448 174.600 -0.110 0.000 1.029 392 S CA 1.323 59.493 58.200 -0.049 0.000 0.988 392 S CB -0.251 62.884 63.200 -0.109 0.000 0.838 392 S HN 0.776 nan 8.310 nan 0.000 0.462 393 E N 1.026 121.108 120.200 -0.197 0.000 2.058 393 E HA -0.197 4.154 4.350 0.002 0.000 0.194 393 E C 2.160 178.269 176.600 -0.818 0.000 0.997 393 E CA 1.830 57.960 56.400 -0.449 0.000 0.801 393 E CB -0.267 29.246 29.700 -0.311 0.000 0.746 393 E HN 0.691 nan 8.360 nan 0.000 0.450 394 T N -1.115 113.000 114.554 -0.732 0.000 2.821 394 T HA -0.194 4.157 4.350 0.002 0.000 0.267 394 T C 1.762 175.997 174.700 -0.776 0.000 1.046 394 T CA 1.085 62.669 62.100 -0.860 0.000 1.139 394 T CB -0.714 67.546 68.868 -1.013 0.000 0.871 394 T HN 0.309 nan 8.240 nan 0.000 0.454 395 F N 2.109 121.626 119.950 -0.722 0.000 2.091 395 F HA -0.089 4.439 4.527 0.002 0.000 0.299 395 F C 2.255 177.949 175.800 -0.176 0.000 1.103 395 F CA 1.524 59.327 58.000 -0.329 0.000 1.228 395 F CB -0.371 38.589 39.000 -0.067 0.000 0.984 395 F HN -0.015 nan 8.300 nan 0.000 0.477 396 M N -0.627 118.923 119.600 -0.084 0.000 2.159 396 M HA -0.220 4.261 4.480 0.002 0.000 0.263 396 M C 2.091 178.346 176.300 -0.075 0.000 1.063 396 M CA 1.508 56.757 55.300 -0.085 0.000 1.110 396 M CB -1.544 31.035 32.600 -0.036 0.000 1.374 396 M HN 0.263 nan 8.290 nan 0.000 0.411 397 Y N 0.155 120.368 120.300 -0.144 0.000 2.220 397 Y HA 0.054 4.605 4.550 0.002 0.000 0.291 397 Y C 2.679 178.492 175.900 -0.145 0.000 1.129 397 Y CA 0.830 58.861 58.100 -0.115 0.000 1.161 397 Y CB -1.651 36.736 38.460 -0.122 0.000 0.997 397 Y HN 0.236 nan 8.280 nan 0.000 0.522 398 A N 0.291 123.066 122.820 -0.074 0.000 1.933 398 A HA -0.198 4.123 4.320 0.002 0.000 0.218 398 A C 2.420 179.964 177.584 -0.067 0.000 1.175 398 A CA 1.661 53.601 52.037 -0.161 0.000 0.628 398 A CB -0.713 18.204 19.000 -0.138 0.000 0.814 398 A HN 0.399 nan 8.150 nan 0.000 0.444 399 R N -0.273 120.093 120.500 -0.223 0.000 2.073 399 R HA -0.120 4.221 4.340 0.002 0.000 0.234 399 R C 2.226 178.538 176.300 0.019 0.000 1.134 399 R CA 1.556 57.550 56.100 -0.178 0.000 0.952 399 R CB -0.412 29.659 30.300 -0.381 0.000 0.850 399 R HN 0.418 nan 8.270 nan 0.000 0.433 400 A N 0.546 123.397 122.820 0.052 0.000 2.015 400 A HA -0.103 4.218 4.320 0.002 0.000 0.219 400 A C 2.041 179.732 177.584 0.179 0.000 1.163 400 A CA 1.278 53.395 52.037 0.134 0.000 0.646 400 A CB -0.317 18.769 19.000 0.143 0.000 0.806 400 A HN 0.382 nan 8.150 nan 0.000 0.448 401 M N -1.088 118.613 119.600 0.168 0.000 2.686 401 M HA 0.110 4.592 4.480 0.002 0.000 0.246 401 M C 1.377 177.898 176.300 0.368 0.000 1.096 401 M CA 0.873 56.315 55.300 0.237 0.000 1.076 401 M CB 0.032 32.739 32.600 0.179 0.000 1.504 401 M HN 0.620 nan 8.290 nan 0.000 0.524 402 G N -0.553 108.460 108.800 0.355 0.000 2.148 402 G HA2 -0.217 3.745 3.960 0.002 0.000 0.254 402 G HA3 -0.217 3.745 3.960 0.002 0.000 0.254 402 G C -0.542 174.601 174.900 0.405 0.000 0.981 402 G CA -0.516 44.804 45.100 0.368 0.000 0.670 402 G HN 0.456 nan 8.290 nan 0.000 0.528 403 W N 1.395 122.776 121.300 0.135 0.000 2.417 403 W HA 0.442 5.104 4.660 0.002 0.000 0.332 403 W C 1.426 177.998 176.519 0.089 0.000 1.413 403 W CA -0.256 57.166 57.345 0.128 0.000 1.299 403 W CB 0.506 30.073 29.460 0.179 0.000 1.304 403 W HN -0.012 nan 8.180 nan 0.000 0.565 404 K N 2.114 122.636 120.400 0.203 0.000 2.296 404 K HA -0.008 4.313 4.320 0.002 0.000 0.200 404 K C 0.103 176.791 176.600 0.148 0.000 1.048 404 K CA 0.802 57.177 56.287 0.146 0.000 0.966 404 K CB 0.181 32.733 32.500 0.088 0.000 0.754 404 K HN 0.421 nan 8.250 nan 0.000 0.466 405 N N 1.403 120.202 118.700 0.165 0.000 2.813 405 N HA 0.110 4.852 4.740 0.002 0.000 0.282 405 N C -0.646 174.980 175.510 0.193 0.000 1.748 405 N CA -0.080 53.062 53.050 0.153 0.000 0.860 405 N CB 1.602 40.148 38.487 0.098 0.000 1.204 405 N HN -0.115 nan 8.380 nan 0.000 0.490 406 V N -1.251 118.817 119.914 0.256 0.000 2.769 406 V HA 0.946 5.067 4.120 0.002 0.000 0.312 406 V C 0.330 176.720 176.094 0.493 0.000 1.058 406 V CA -0.706 61.789 62.300 0.325 0.000 0.952 406 V CB 1.771 33.805 31.823 0.352 0.000 1.019 406 V HN 0.402 nan 8.190 nan 0.000 0.445 407 S N 1.277 117.288 115.700 0.518 0.000 2.672 407 S HA 0.817 5.288 4.470 0.002 0.000 0.271 407 S C -1.259 173.572 174.600 0.384 0.000 1.171 407 S CA -0.660 57.801 58.200 0.435 0.000 0.817 407 S CB 1.571 64.915 63.200 0.241 0.000 1.150 407 S HN 1.236 nan 8.310 nan 0.000 0.478 408 V N 2.063 122.066 119.914 0.149 0.000 2.555 408 V HA 0.497 4.618 4.120 0.002 0.000 0.302 408 V C -1.355 174.859 176.094 0.201 0.000 1.038 408 V CA -0.678 61.726 62.300 0.174 0.000 0.887 408 V CB 1.538 33.357 31.823 -0.007 0.000 0.991 408 V HN 0.886 nan 8.190 nan 0.000 0.434 409 Y N 3.507 123.896 120.300 0.148 0.000 2.595 409 Y HA 0.288 4.840 4.550 0.002 0.000 0.347 409 Y C 1.140 177.123 175.900 0.140 0.000 1.025 409 Y CA -0.951 57.223 58.100 0.123 0.000 1.295 409 Y CB 0.396 38.926 38.460 0.117 0.000 1.147 409 Y HN 0.802 nan 8.280 nan 0.000 0.515 410 D N 3.712 124.066 120.400 -0.077 0.000 2.116 410 D HA -0.185 4.456 4.640 0.002 0.000 0.193 410 D C 2.142 178.262 176.300 -0.300 0.000 0.998 410 D CA 2.077 55.992 54.000 -0.141 0.000 0.836 410 D CB -0.218 40.538 40.800 -0.074 0.000 0.951 410 D HN 0.868 nan 8.370 nan 0.000 0.449 411 G N -0.720 107.748 108.800 -0.553 0.000 2.422 411 G HA2 0.120 4.081 3.960 0.002 0.000 0.218 411 G HA3 0.120 4.081 3.960 0.002 0.000 0.218 411 G C 1.026 175.692 174.900 -0.390 0.000 1.146 411 G CA 1.172 46.047 45.100 -0.374 0.000 0.769 411 G HN 0.751 nan 8.290 nan 0.000 0.547 412 G N -0.813 107.428 108.800 -0.931 0.000 2.601 412 G HA2 -0.346 3.616 3.960 0.002 0.000 0.252 412 G HA3 -0.346 3.616 3.960 0.002 0.000 0.252 412 G C 0.854 175.853 174.900 0.165 0.000 1.294 412 G CA 0.380 45.366 45.100 -0.191 0.000 0.912 412 G HN 0.583 nan 8.290 nan 0.000 0.574 413 W N -0.693 120.736 121.300 0.216 0.000 2.436 413 W HA -0.050 4.611 4.660 0.002 0.000 0.284 413 W C 2.048 178.734 176.519 0.280 0.000 1.225 413 W CA 2.030 59.522 57.345 0.246 0.000 1.271 413 W CB -0.235 29.393 29.460 0.280 0.000 1.114 413 W HN 0.581 nan 8.180 nan 0.000 0.559 414 Y N 2.023 122.316 120.300 -0.013 0.000 2.081 414 Y HA -0.289 4.262 4.550 0.002 0.000 0.280 414 Y C 2.632 178.450 175.900 -0.138 0.000 1.163 414 Y CA 2.522 60.545 58.100 -0.130 0.000 1.135 414 Y CB -1.080 37.358 38.460 -0.038 0.000 0.970 414 Y HN 0.118 nan 8.280 nan 0.000 0.498 415 E N -0.780 119.371 120.200 -0.081 0.000 2.046 415 E HA -0.238 4.114 4.350 0.002 0.000 0.190 415 E C 2.396 178.962 176.600 -0.057 0.000 0.982 415 E CA 1.078 57.394 56.400 -0.141 0.000 0.800 415 E CB -0.775 28.896 29.700 -0.048 0.000 0.756 415 E HN 0.663 nan 8.360 nan 0.000 0.449 416 W N 1.894 123.112 121.300 -0.136 0.000 2.318 416 W HA -0.218 4.443 4.660 0.002 0.000 0.313 416 W C 2.298 178.617 176.519 -0.333 0.000 1.221 416 W CA 2.376 59.635 57.345 -0.144 0.000 1.266 416 W CB -0.369 29.067 29.460 -0.040 0.000 1.150 416 W HN 0.207 nan 8.180 nan 0.000 0.496 417 S N -0.166 115.284 115.700 -0.417 0.000 2.522 417 S HA -0.138 4.334 4.470 0.002 0.000 0.227 417 S C 1.856 176.237 174.600 -0.365 0.000 0.986 417 S CA 1.070 58.890 58.200 -0.633 0.000 0.929 417 S CB -0.706 61.636 63.200 -1.429 0.000 0.769 417 S HN 0.262 nan 8.310 nan 0.000 0.529 418 S N 0.647 116.168 115.700 -0.300 0.000 2.474 418 S HA -0.029 4.443 4.470 0.002 0.000 0.235 418 S C 0.341 174.818 174.600 -0.205 0.000 0.997 418 S CA 0.561 58.628 58.200 -0.223 0.000 0.949 418 S CB -0.508 62.540 63.200 -0.253 0.000 0.766 418 S HN 0.524 nan 8.310 nan 0.000 0.517 419 D N 2.143 122.390 120.400 -0.256 0.000 2.441 419 D HA 0.353 4.995 4.640 0.002 0.000 0.231 419 D C -1.620 174.538 176.300 -0.235 0.000 1.073 419 D CA -2.530 51.326 54.000 -0.239 0.000 0.850 419 D CB 1.966 42.600 40.800 -0.277 0.000 1.062 419 D HN 0.021 nan 8.370 nan 0.000 0.524 420 P HA -0.123 nan 4.420 nan 0.000 0.225 420 P C 0.872 178.109 177.300 -0.106 0.000 1.148 420 P CA 0.605 63.641 63.100 -0.107 0.000 0.779 420 P CB 0.551 32.210 31.700 -0.069 0.000 0.780 421 K N -0.012 120.305 120.400 -0.139 0.000 2.147 421 K HA -0.071 4.250 4.320 0.002 0.000 0.205 421 K C 0.899 177.398 176.600 -0.167 0.000 1.049 421 K CA 0.533 56.740 56.287 -0.133 0.000 0.936 421 K CB -0.492 31.922 32.500 -0.143 0.000 0.722 421 K HN 0.322 nan 8.250 nan 0.000 0.446 422 N N 2.311 120.830 118.700 -0.301 0.000 2.458 422 N HA 0.004 4.746 4.740 0.002 0.000 0.258 422 N C -2.551 172.940 175.510 -0.032 0.000 1.219 422 N CA -1.030 51.763 53.050 -0.428 0.000 0.902 422 N CB 0.545 38.313 38.487 -1.199 0.000 1.076 422 N HN 0.026 nan 8.380 nan 0.000 0.455 423 P HA 0.091 nan 4.420 nan 0.000 0.275 423 P C -0.863 176.705 177.300 0.447 0.000 1.228 423 P CA -0.083 63.184 63.100 0.278 0.000 0.786 423 P CB 1.011 32.870 31.700 0.264 0.000 0.927 424 V N 1.809 121.903 119.914 0.300 0.000 2.735 424 V HA 0.652 4.773 4.120 0.002 0.000 0.310 424 V C 0.131 176.305 176.094 0.134 0.000 1.061 424 V CA -0.841 61.642 62.300 0.304 0.000 0.913 424 V CB 1.859 33.888 31.823 0.344 0.000 1.005 424 V HN 0.773 nan 8.190 nan 0.000 0.428 425 A N 2.985 125.821 122.820 0.027 0.000 2.324 425 A HA 0.959 5.281 4.320 0.002 0.000 0.330 425 A C 0.048 177.519 177.584 -0.189 0.000 1.165 425 A CA -0.245 51.742 52.037 -0.082 0.000 0.813 425 A CB 1.411 20.322 19.000 -0.148 0.000 1.197 425 A HN 1.004 nan 8.150 nan 0.000 0.484 426 T N -1.437 113.018 114.554 -0.164 0.000 2.887 426 T HA 0.871 5.223 4.350 0.002 0.000 0.292 426 T C 0.226 174.807 174.700 -0.198 0.000 1.087 426 T CA -0.180 61.790 62.100 -0.217 0.000 1.009 426 T CB 1.193 69.982 68.868 -0.131 0.000 1.203 426 T HN 2.623 nan 8.240 nan 0.000 0.518 427 G N 0.804 109.471 108.800 -0.222 0.000 2.730 427 G HA2 -0.002 3.960 3.960 0.002 0.000 0.686 427 G HA3 -0.002 3.960 3.960 0.002 0.000 0.686 427 G C -0.758 174.067 174.900 -0.125 0.000 1.343 427 G CA -0.884 44.129 45.100 -0.145 0.000 0.826 427 G HN 0.951 nan 8.290 nan 0.000 0.582 428 E N 1.091 121.285 120.200 -0.010 0.000 2.465 428 E HA 0.289 4.641 4.350 0.002 0.000 0.260 428 E C 1.118 177.835 176.600 0.195 0.000 0.980 428 E CA 0.836 57.332 56.400 0.161 0.000 0.927 428 E CB 0.629 30.453 29.700 0.206 0.000 0.934 428 E HN 0.843 nan 8.360 nan 0.000 0.459 429 R N 0.166 120.882 120.500 0.361 0.000 2.712 429 R HA 0.662 5.004 4.340 0.002 0.000 0.272 429 R C -0.515 176.083 176.300 0.496 0.000 1.032 429 R CA -0.899 55.403 56.100 0.337 0.000 0.874 429 R CB 0.778 31.237 30.300 0.264 0.000 1.256 429 R HN 0.446 nan 8.270 nan 0.000 0.468 430 G N 0.213 109.160 108.800 0.245 0.000 2.932 430 G HA2 0.540 4.501 3.960 0.002 0.000 0.283 430 G HA3 0.540 4.501 3.960 0.002 0.000 0.283 430 G C -2.094 172.575 174.900 -0.385 0.000 1.336 430 G CA -1.780 43.278 45.100 -0.070 0.000 1.056 430 G HN 0.330 nan 8.290 nan 0.000 0.522 431 P HA -0.116 nan 4.420 nan 0.000 0.217 431 P C 0.962 178.181 177.300 -0.135 0.000 1.151 431 P CA 1.254 63.914 63.100 -0.732 0.000 0.849 431 P CB 0.219 31.550 31.700 -0.614 0.000 0.787 432 D N -0.808 119.533 120.400 -0.099 0.000 2.178 432 D HA -0.120 4.521 4.640 0.002 0.000 0.201 432 D C 1.931 178.279 176.300 0.080 0.000 0.980 432 D CA 1.599 55.603 54.000 0.007 0.000 0.842 432 D CB -0.767 40.031 40.800 -0.003 0.000 0.948 432 D HN 0.267 nan 8.370 nan 0.000 0.472 433 S N -0.902 114.868 115.700 0.117 0.000 2.547 433 S HA -0.019 4.453 4.470 0.002 0.000 0.235 433 S C 1.565 176.304 174.600 0.233 0.000 0.980 433 S CA 0.483 58.786 58.200 0.172 0.000 0.941 433 S CB 0.050 63.368 63.200 0.197 0.000 0.763 433 S HN -0.069 nan 8.310 nan 0.000 0.532 434 S N 0.436 116.294 115.700 0.263 0.000 2.602 434 S HA 0.355 4.826 4.470 0.002 0.000 0.240 434 S C 0.267 175.006 174.600 0.232 0.000 0.992 434 S CA -0.619 57.756 58.200 0.292 0.000 0.971 434 S CB 0.259 63.722 63.200 0.439 0.000 0.855 434 S HN 0.451 nan 8.310 nan 0.000 0.481 435 K N 0.000 120.524 120.400 0.207 0.000 2.780 435 K HA 0.000 4.321 4.320 0.002 0.000 0.191 435 K CA 0.000 56.402 56.287 0.192 0.000 0.838 435 K CB 0.000 32.579 32.500 0.132 0.000 1.064 435 K HN 0.000 nan 8.250 nan 0.000 0.543