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 2zbk_1_H DATA FIRST_RESID 14 DATA SEQUENCE EFFKRNPELA GFPNPARALY QTVRELIENS LDATDVHGIL PNIKITIDLI DATA SEQUENCE DDARQIYKVN VVDNGIGIPP QEVPNAFGRV LYSSKYVNRQ TRGMYGLGVK DATA SEQUENCE AAVLYSQMHQ DKPIEIETSP VNSKRIYTFK LKIDINKNEP IIVERGSVEN DATA SEQUENCE TRGFHGTSVA ISIPGDWPKA KSRIYEYIKR TYIITPYAEF IFKDPEGNVT DATA SEQUENCE YYPRLTNKIP KPPQEVKPHP YGVDREEIKI LINNLKRDYT IKEFLVNEFQ DATA SEQUENCE SIGDTTADKI LELAGLKPNK KVKNLTEEEI TRLVETFKKD EDFRSPSADS DATA SEQUENCE LSVIGEDLIE LGLKKIFNPD FAASITRKPK AYQGHPFIVE AGVAFGGSIP DATA SEQUENCE VGEEPIVLRY ANKIPLIYDE KSDVIWKVVE ELDWKRYGIE SDQYQMVVMV DATA SEQUENCE HLCSTKIPYK SAGKESIAEV ENIEKEIKNA LMEVARKLKQ YLSEKRKEQE DATA SEQUENCE AKKKLLAYLK YIPEVSRSLA TFLASGNKEL VSKYQNEISE GLFKLISKKL DATA SEQUENCE DLINIE 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 14 E HA 0.000 nan 4.350 nan 0.000 0.291 14 E C 0.000 176.739 176.600 0.231 0.000 1.382 14 E CA 0.000 56.505 56.400 0.175 0.000 0.976 14 E CB 0.000 29.817 29.700 0.195 0.000 0.812 15 F N 1.870 121.880 119.950 0.100 0.000 2.187 15 F HA 0.112 4.640 4.527 0.001 0.000 0.295 15 F C 2.107 177.967 175.800 0.100 0.000 1.091 15 F CA 0.911 58.964 58.000 0.088 0.000 1.308 15 F CB -0.286 38.766 39.000 0.087 0.000 1.030 15 F HN 0.086 nan 8.300 nan 0.000 0.487 16 F N 1.346 121.270 119.950 -0.044 0.000 2.449 16 F HA -0.168 4.360 4.527 0.001 0.000 0.299 16 F C 1.960 177.667 175.800 -0.154 0.000 1.092 16 F CA 1.254 59.164 58.000 -0.148 0.000 1.446 16 F CB -0.451 38.500 39.000 -0.081 0.000 1.084 16 F HN -0.077 nan 8.300 nan 0.000 0.567 17 K N -0.279 120.099 120.400 -0.036 0.000 2.057 17 K HA -0.086 4.234 4.320 0.001 0.000 0.206 17 K C 1.864 178.367 176.600 -0.162 0.000 1.050 17 K CA 1.548 57.801 56.287 -0.057 0.000 0.935 17 K CB -0.036 32.466 32.500 0.002 0.000 0.715 17 K HN 0.259 nan 8.250 nan 0.000 0.439 18 R N -0.603 119.757 120.500 -0.234 0.000 2.369 18 R HA 0.162 4.503 4.340 0.001 0.000 0.210 18 R C 0.263 176.362 176.300 -0.334 0.000 0.881 18 R CA 0.012 55.978 56.100 -0.224 0.000 1.031 18 R CB 0.594 30.811 30.300 -0.138 0.000 1.184 18 R HN 0.047 nan 8.270 nan 0.000 0.581 19 N N 1.738 120.095 118.700 -0.573 0.000 3.112 19 N HA 0.139 4.879 4.740 0.001 0.000 0.270 19 N C -2.330 172.793 175.510 -0.645 0.000 1.385 19 N CA -1.189 51.481 53.050 -0.634 0.000 0.986 19 N CB 1.552 39.394 38.487 -1.074 0.000 1.261 19 N HN -0.019 nan 8.380 nan 0.000 0.495 20 P HA -0.147 nan 4.420 nan 0.000 0.214 20 P C 1.521 178.548 177.300 -0.455 0.000 1.162 20 P CA 0.993 63.565 63.100 -0.881 0.000 0.874 20 P CB 0.161 31.550 31.700 -0.519 0.000 0.784 21 E N 0.898 120.966 120.200 -0.219 0.000 2.284 21 E HA -0.195 4.156 4.350 0.001 0.000 0.200 21 E C 1.830 178.418 176.600 -0.020 0.000 1.008 21 E CA 1.218 57.567 56.400 -0.085 0.000 0.829 21 E CB -1.363 28.296 29.700 -0.068 0.000 0.744 21 E HN 0.289 nan 8.360 nan 0.000 0.491 22 L N 0.295 121.507 121.223 -0.018 0.000 2.093 22 L HA -0.037 4.303 4.340 0.001 0.000 0.208 22 L C 2.498 179.464 176.870 0.159 0.000 1.085 22 L CA 1.281 56.176 54.840 0.091 0.000 0.755 22 L CB -0.402 41.740 42.059 0.139 0.000 0.904 22 L HN 0.189 nan 8.230 nan 0.000 0.435 23 A N -0.816 122.099 122.820 0.159 0.000 2.307 23 A HA 0.393 4.714 4.320 0.001 0.000 0.218 23 A C 1.403 178.995 177.584 0.014 0.000 1.228 23 A CA 0.651 52.631 52.037 -0.095 0.000 0.857 23 A CB -0.042 18.853 19.000 -0.174 0.000 0.897 23 A HN 0.507 nan 8.150 nan 0.000 0.495 24 G N -1.839 107.021 108.800 0.101 0.000 2.141 24 G HA2 -0.162 3.798 3.960 0.001 0.000 0.164 24 G HA3 -0.162 3.798 3.960 0.001 0.000 0.164 24 G C -0.171 174.503 174.900 -0.377 0.000 1.009 24 G CA -0.170 44.861 45.100 -0.114 0.000 0.677 24 G HN 0.368 nan 8.290 nan 0.000 0.508 25 F N 0.851 120.780 119.950 -0.034 0.000 2.530 25 F HA 0.348 4.875 4.527 0.001 0.000 0.318 25 F C -0.682 175.027 175.800 -0.152 0.000 1.356 25 F CA -1.639 56.281 58.000 -0.134 0.000 1.135 25 F CB 1.415 40.361 39.000 -0.089 0.000 1.315 25 F HN -0.006 nan 8.300 nan 0.000 0.549 26 P HA -0.056 nan 4.420 nan 0.000 0.216 26 P C -0.635 176.664 177.300 -0.002 0.000 1.153 26 P CA 1.272 64.351 63.100 -0.035 0.000 0.844 26 P CB 0.291 31.953 31.700 -0.065 0.000 0.787 27 N N -4.028 114.672 118.700 0.000 0.000 2.591 27 N HA 0.257 4.998 4.740 0.001 0.000 0.263 27 N C -2.655 172.888 175.510 0.055 0.000 1.308 27 N CA -2.102 50.967 53.050 0.031 0.000 0.837 27 N CB -0.126 38.365 38.487 0.008 0.000 1.548 27 N HN -0.359 nan 8.380 nan 0.000 0.493 28 P HA -0.367 nan 4.420 nan 0.000 0.222 28 P C 1.101 178.466 177.300 0.109 0.000 1.147 28 P CA 3.256 66.441 63.100 0.143 0.000 0.958 28 P CB -0.272 31.493 31.700 0.109 0.000 0.788 29 A N -0.533 122.326 122.820 0.066 0.000 1.841 29 A HA -0.230 4.091 4.320 0.001 0.000 0.216 29 A C 2.318 179.908 177.584 0.011 0.000 1.199 29 A CA 1.913 53.975 52.037 0.042 0.000 0.621 29 A CB -1.199 17.815 19.000 0.022 0.000 0.835 29 A HN 0.023 nan 8.150 nan 0.000 0.445 30 R N -0.414 120.064 120.500 -0.037 0.000 2.211 30 R HA -0.162 4.178 4.340 0.001 0.000 0.240 30 R C 2.253 178.477 176.300 -0.126 0.000 1.144 30 R CA 1.250 57.289 56.100 -0.101 0.000 0.992 30 R CB -0.779 29.402 30.300 -0.199 0.000 0.869 30 R HN 0.580 nan 8.270 nan 0.000 0.462 31 A N 0.789 123.527 122.820 -0.137 0.000 1.929 31 A HA -0.116 4.205 4.320 0.001 0.000 0.216 31 A C 2.176 179.703 177.584 -0.095 0.000 1.176 31 A CA 0.668 52.567 52.037 -0.229 0.000 0.628 31 A CB -0.346 18.572 19.000 -0.138 0.000 0.816 31 A HN 0.213 nan 8.150 nan 0.000 0.444 32 L N -1.257 119.974 121.223 0.013 0.000 1.970 32 L HA -0.219 4.121 4.340 0.001 0.000 0.212 32 L C 2.428 179.300 176.870 0.003 0.000 1.071 32 L CA 2.643 57.507 54.840 0.039 0.000 0.751 32 L CB -0.817 41.262 42.059 0.033 0.000 0.889 32 L HN 0.578 nan 8.230 nan 0.000 0.432 33 Y N -0.041 120.196 120.300 -0.104 0.000 2.102 33 Y HA -0.406 4.144 4.550 0.001 0.000 0.280 33 Y C 2.644 178.402 175.900 -0.236 0.000 1.178 33 Y CA 2.383 60.397 58.100 -0.144 0.000 1.146 33 Y CB -0.630 37.766 38.460 -0.106 0.000 0.968 33 Y HN 0.411 nan 8.280 nan 0.000 0.504 34 Q N 0.225 119.731 119.800 -0.490 0.000 1.948 34 Q HA -0.178 4.163 4.340 0.001 0.000 0.205 34 Q C 2.339 178.075 176.000 -0.441 0.000 0.992 34 Q CA 3.231 58.636 55.803 -0.662 0.000 0.849 34 Q CB -1.039 27.189 28.738 -0.850 0.000 0.918 34 Q HN 0.538 nan 8.270 nan 0.000 0.421 35 T N 0.009 114.437 114.554 -0.210 0.000 2.680 35 T HA -0.201 4.149 4.350 0.001 0.000 0.268 35 T C 1.771 176.416 174.700 -0.091 0.000 1.033 35 T CA 1.616 63.696 62.100 -0.034 0.000 1.152 35 T CB -0.530 68.395 68.868 0.096 0.000 0.859 35 T HN 0.128 nan 8.240 nan 0.000 0.452 36 V N 2.350 122.166 119.914 -0.162 0.000 2.261 36 V HA -0.198 3.922 4.120 0.001 0.000 0.246 36 V C 2.477 178.413 176.094 -0.262 0.000 1.047 36 V CA 2.146 64.357 62.300 -0.149 0.000 1.015 36 V CB -0.647 31.097 31.823 -0.131 0.000 0.642 36 V HN 0.591 nan 8.190 nan 0.000 0.446 37 R N 0.330 120.472 120.500 -0.596 0.000 2.339 37 R HA -0.004 4.336 4.340 0.001 0.000 0.199 37 R C 1.608 177.744 176.300 -0.273 0.000 1.018 37 R CA 0.957 56.612 56.100 -0.742 0.000 1.036 37 R CB -0.277 29.191 30.300 -1.386 0.000 0.899 37 R HN 0.490 nan 8.270 nan 0.000 0.473 38 E N 1.155 121.243 120.200 -0.186 0.000 2.140 38 E HA 0.010 4.360 4.350 0.001 0.000 0.191 38 E C 2.003 178.609 176.600 0.011 0.000 0.973 38 E CA 0.594 56.958 56.400 -0.059 0.000 0.829 38 E CB 0.081 29.760 29.700 -0.036 0.000 0.781 38 E HN 0.380 nan 8.360 nan 0.000 0.466 39 L N 0.483 121.721 121.223 0.024 0.000 2.072 39 L HA -0.108 4.232 4.340 0.001 0.000 0.205 39 L C 2.428 179.364 176.870 0.111 0.000 1.079 39 L CA 0.611 55.496 54.840 0.076 0.000 0.752 39 L CB -0.318 41.795 42.059 0.090 0.000 0.906 39 L HN 0.064 nan 8.230 nan 0.000 0.436 40 I N -0.254 120.398 120.570 0.137 0.000 2.113 40 I HA -0.285 3.886 4.170 0.001 0.000 0.238 40 I C 2.561 178.788 176.117 0.184 0.000 1.070 40 I CA 1.339 62.762 61.300 0.205 0.000 1.332 40 I CB -0.460 37.724 38.000 0.308 0.000 1.044 40 I HN 0.195 nan 8.210 nan 0.000 0.402 41 E N 0.728 121.036 120.200 0.180 0.000 2.132 41 E HA -0.322 4.028 4.350 0.001 0.000 0.218 41 E C 2.003 178.672 176.600 0.115 0.000 1.058 41 E CA 2.078 58.566 56.400 0.146 0.000 0.882 41 E CB -0.498 29.268 29.700 0.110 0.000 0.774 41 E HN 0.498 nan 8.360 nan 0.000 0.467 42 N N 0.041 118.796 118.700 0.092 0.000 2.106 42 N HA -0.078 4.662 4.740 0.001 0.000 0.188 42 N C 1.988 177.554 175.510 0.093 0.000 1.029 42 N CA 0.898 53.994 53.050 0.076 0.000 0.848 42 N CB -0.507 38.008 38.487 0.047 0.000 1.007 42 N HN -0.023 nan 8.380 nan 0.000 0.423 43 S N 1.031 116.798 115.700 0.112 0.000 2.382 43 S HA 0.017 4.488 4.470 0.001 0.000 0.228 43 S C 2.048 176.721 174.600 0.121 0.000 1.027 43 S CA 0.526 58.796 58.200 0.117 0.000 0.991 43 S CB -0.160 63.120 63.200 0.133 0.000 0.823 43 S HN 0.231 nan 8.310 nan 0.000 0.469 44 L N 1.226 122.532 121.223 0.138 0.000 1.955 44 L HA -0.164 4.177 4.340 0.001 0.000 0.213 44 L C 1.844 178.795 176.870 0.135 0.000 1.072 44 L CA 1.394 56.320 54.840 0.143 0.000 0.755 44 L CB -0.728 41.428 42.059 0.162 0.000 0.888 44 L HN 0.174 nan 8.230 nan 0.000 0.432 45 D N -0.102 120.372 120.400 0.124 0.000 2.417 45 D HA -0.132 4.508 4.640 0.001 0.000 0.225 45 D C 1.350 177.744 176.300 0.156 0.000 0.983 45 D CA 0.984 55.054 54.000 0.117 0.000 0.949 45 D CB 0.094 40.950 40.800 0.094 0.000 0.879 45 D HN 0.338 nan 8.370 nan 0.000 0.520 46 A N -0.762 122.144 122.820 0.143 0.000 2.390 46 A HA 0.222 4.543 4.320 0.001 0.000 0.232 46 A C 1.706 179.366 177.584 0.126 0.000 1.233 46 A CA 0.748 52.861 52.037 0.127 0.000 0.907 46 A CB 0.286 19.324 19.000 0.064 0.000 0.967 46 A HN 0.275 nan 8.150 nan 0.000 0.512 47 T N -2.972 111.673 114.554 0.152 0.000 3.425 47 T HA 0.005 4.355 4.350 0.001 0.000 0.225 47 T C 1.372 176.150 174.700 0.130 0.000 0.992 47 T CA 0.763 62.938 62.100 0.125 0.000 1.174 47 T CB -0.600 68.329 68.868 0.101 0.000 1.240 47 T HN 0.251 nan 8.240 nan 0.000 0.350 48 D N 1.796 122.272 120.400 0.127 0.000 2.351 48 D HA -0.053 4.588 4.640 0.001 0.000 0.216 48 D C 1.652 177.958 176.300 0.010 0.000 0.968 48 D CA 0.591 54.642 54.000 0.086 0.000 0.899 48 D CB -0.255 40.678 40.800 0.221 0.000 0.907 48 D HN 0.418 nan 8.370 nan 0.000 0.514 49 V N 0.237 120.160 119.914 0.015 0.000 3.506 49 V HA -0.015 4.105 4.120 0.001 0.000 0.263 49 V C 1.426 177.336 176.094 -0.305 0.000 1.203 49 V CA 0.550 62.770 62.300 -0.133 0.000 1.133 49 V CB -0.557 31.172 31.823 -0.158 0.000 0.802 49 V HN 0.359 nan 8.190 nan 0.000 0.459 50 H N 0.106 119.164 119.070 -0.020 0.000 2.672 50 H HA 0.354 4.910 4.556 0.001 0.000 0.277 50 H C 1.568 176.873 175.328 -0.039 0.000 1.074 50 H CA 0.723 56.752 56.048 -0.032 0.000 1.173 50 H CB 0.937 30.675 29.762 -0.040 0.000 1.558 50 H HN 0.450 nan 8.280 nan 0.000 0.539 51 G N 1.863 110.680 108.800 0.029 0.000 2.370 51 G HA2 -0.221 3.740 3.960 0.001 0.000 0.268 51 G HA3 -0.221 3.740 3.960 0.001 0.000 0.268 51 G C -0.565 174.341 174.900 0.010 0.000 1.122 51 G CA -0.088 45.007 45.100 -0.009 0.000 0.963 51 G HN 0.222 nan 8.290 nan 0.000 0.500 52 I N -0.656 119.932 120.570 0.029 0.000 2.619 52 I HA 0.453 4.624 4.170 0.001 0.000 0.292 52 I C 0.495 176.649 176.117 0.062 0.000 1.100 52 I CA -1.131 60.197 61.300 0.046 0.000 1.043 52 I CB 1.839 39.877 38.000 0.062 0.000 1.239 52 I HN 0.058 nan 8.210 nan 0.000 0.420 53 L N 7.150 128.413 121.223 0.066 0.000 2.565 53 L HA 0.244 4.585 4.340 0.001 0.000 0.275 53 L C -1.962 174.952 176.870 0.074 0.000 1.137 53 L CA -1.370 53.525 54.840 0.092 0.000 0.915 53 L CB -0.246 41.862 42.059 0.081 0.000 1.232 53 L HN 0.320 nan 8.230 nan 0.000 0.473 54 P HA 0.132 nan 4.420 nan 0.000 0.275 54 P C -0.925 176.328 177.300 -0.077 0.000 1.228 54 P CA -0.477 62.627 63.100 0.007 0.000 0.786 54 P CB 0.981 32.680 31.700 -0.001 0.000 0.927 55 N N 1.798 120.468 118.700 -0.051 0.000 2.791 55 N HA 0.314 5.054 4.740 0.001 0.000 0.265 55 N C -0.770 174.723 175.510 -0.028 0.000 1.580 55 N CA -0.310 52.706 53.050 -0.056 0.000 0.809 55 N CB -0.351 38.153 38.487 0.029 0.000 1.178 55 N HN 0.253 nan 8.380 nan 0.000 0.499 56 I N 0.912 121.416 120.570 -0.109 0.000 2.519 56 I HA 0.182 4.353 4.170 0.001 0.000 0.287 56 I C 0.362 176.564 176.117 0.142 0.000 1.047 56 I CA -0.003 61.324 61.300 0.046 0.000 1.381 56 I CB 0.614 38.685 38.000 0.119 0.000 1.417 56 I HN 0.052 nan 8.210 nan 0.000 0.540 57 K N 7.035 127.538 120.400 0.170 0.000 2.426 57 K HA 0.678 4.998 4.320 0.001 0.000 0.254 57 K C -1.255 175.464 176.600 0.199 0.000 0.936 57 K CA -0.473 55.929 56.287 0.192 0.000 0.801 57 K CB 2.010 34.593 32.500 0.137 0.000 1.139 57 K HN 0.405 nan 8.250 nan 0.000 0.424 58 I N 2.120 122.839 120.570 0.249 0.000 2.420 58 I HA 0.211 4.382 4.170 0.001 0.000 0.282 58 I C -0.265 175.953 176.117 0.169 0.000 1.019 58 I CA -0.747 60.707 61.300 0.258 0.000 1.130 58 I CB 1.699 39.929 38.000 0.383 0.000 1.262 58 I HN 0.590 nan 8.210 nan 0.000 0.454 59 T N 4.683 119.271 114.554 0.057 0.000 2.812 59 T HA 0.714 5.064 4.350 0.001 0.000 0.282 59 T C -0.605 174.049 174.700 -0.076 0.000 0.990 59 T CA -0.542 61.508 62.100 -0.083 0.000 0.960 59 T CB 1.406 70.230 68.868 -0.073 0.000 0.948 59 T HN 0.361 nan 8.240 nan 0.000 0.438 60 I N 2.907 123.366 120.570 -0.185 0.000 2.377 60 I HA 0.482 4.653 4.170 0.001 0.000 0.293 60 I C -0.561 175.456 176.117 -0.166 0.000 0.987 60 I CA -0.764 60.451 61.300 -0.141 0.000 1.185 60 I CB 1.752 39.632 38.000 -0.200 0.000 1.341 60 I HN 0.640 nan 8.210 nan 0.000 0.455 61 D N 4.670 125.040 120.400 -0.050 0.000 2.419 61 D HA 0.544 5.185 4.640 0.001 0.000 0.234 61 D C -1.197 175.111 176.300 0.014 0.000 1.014 61 D CA -0.342 53.631 54.000 -0.046 0.000 0.919 61 D CB 2.419 43.193 40.800 -0.043 0.000 1.366 61 D HN 0.115 nan 8.370 nan 0.000 0.490 62 L N 2.320 123.515 121.223 -0.047 0.000 2.318 62 L HA 0.405 4.745 4.340 0.001 0.000 0.277 62 L C -0.047 176.749 176.870 -0.123 0.000 1.008 62 L CA -0.344 54.415 54.840 -0.135 0.000 0.846 62 L CB 0.879 42.871 42.059 -0.112 0.000 1.220 62 L HN 0.496 nan 8.230 nan 0.000 0.423 63 I N 0.092 120.581 120.570 -0.135 0.000 4.057 63 I HA 0.538 4.709 4.170 0.001 0.000 0.334 63 I C -0.332 175.731 176.117 -0.090 0.000 1.308 63 I CA 0.282 61.529 61.300 -0.088 0.000 1.125 63 I CB 0.327 38.292 38.000 -0.058 0.000 1.034 63 I HN 0.390 nan 8.210 nan 0.000 0.401 64 D N 0.196 120.519 120.400 -0.129 0.000 2.861 64 D HA 0.132 4.772 4.640 0.001 0.000 0.216 64 D C -0.287 175.939 176.300 -0.123 0.000 1.323 64 D CA -0.192 53.747 54.000 -0.102 0.000 0.917 64 D CB 2.037 42.790 40.800 -0.079 0.000 1.582 64 D HN 0.089 nan 8.370 nan 0.000 0.576 65 D N 2.237 122.589 120.400 -0.079 0.000 2.162 65 D HA 0.049 4.690 4.640 0.001 0.000 0.205 65 D C 1.797 178.073 176.300 -0.040 0.000 0.964 65 D CA 1.329 55.293 54.000 -0.060 0.000 0.847 65 D CB 0.378 41.161 40.800 -0.029 0.000 0.988 65 D HN 0.349 nan 8.370 nan 0.000 0.480 66 A N 0.414 123.215 122.820 -0.031 0.000 1.883 66 A HA -0.154 4.167 4.320 0.001 0.000 0.217 66 A C 2.199 179.775 177.584 -0.014 0.000 1.186 66 A CA 1.500 53.528 52.037 -0.016 0.000 0.624 66 A CB -0.448 18.544 19.000 -0.013 0.000 0.822 66 A HN 0.244 nan 8.150 nan 0.000 0.444 67 R N -1.532 118.952 120.500 -0.027 0.000 2.312 67 R HA 0.112 4.452 4.340 0.001 0.000 0.205 67 R C -0.440 175.846 176.300 -0.024 0.000 0.904 67 R CA 0.113 56.202 56.100 -0.017 0.000 1.052 67 R CB 0.356 30.647 30.300 -0.015 0.000 1.014 67 R HN 0.433 nan 8.270 nan 0.000 0.503 68 Q N 0.916 120.675 119.800 -0.067 0.000 2.451 68 Q HA -0.167 4.174 4.340 0.001 0.000 0.334 68 Q C -0.941 174.955 176.000 -0.173 0.000 1.462 68 Q CA 0.880 56.614 55.803 -0.114 0.000 0.876 68 Q CB -1.251 27.522 28.738 0.059 0.000 1.125 68 Q HN 0.291 nan 8.270 nan 0.000 0.358 69 I N 1.495 121.876 120.570 -0.316 0.000 2.433 69 I HA 0.442 4.612 4.170 0.001 0.000 0.292 69 I C 0.346 176.234 176.117 -0.382 0.000 1.001 69 I CA -0.638 60.540 61.300 -0.202 0.000 1.119 69 I CB 1.175 39.124 38.000 -0.086 0.000 1.289 69 I HN 0.159 nan 8.210 nan 0.000 0.438 70 Y N 3.512 123.842 120.300 0.049 0.000 2.630 70 Y HA 0.503 5.053 4.550 0.001 0.000 0.337 70 Y C 0.291 176.207 175.900 0.027 0.000 1.051 70 Y CA -0.971 57.144 58.100 0.026 0.000 1.121 70 Y CB 1.818 40.300 38.460 0.037 0.000 1.299 70 Y HN 0.363 nan 8.280 nan 0.000 0.498 71 K N 1.594 122.100 120.400 0.177 0.000 2.626 71 K HA 0.494 4.815 4.320 0.001 0.000 0.223 71 K C -1.908 174.742 176.600 0.084 0.000 0.992 71 K CA -0.300 56.048 56.287 0.101 0.000 1.024 71 K CB 0.720 33.249 32.500 0.048 0.000 1.225 71 K HN 0.514 nan 8.250 nan 0.000 0.498 72 V N 3.337 123.311 119.914 0.100 0.000 2.637 72 V HA 0.169 4.290 4.120 0.001 0.000 0.296 72 V C 0.232 176.375 176.094 0.081 0.000 1.046 72 V CA -0.299 62.052 62.300 0.086 0.000 1.066 72 V CB 0.956 32.837 31.823 0.096 0.000 0.968 72 V HN 0.779 nan 8.190 nan 0.000 0.483 73 N N 3.039 121.787 118.700 0.079 0.000 2.519 73 N HA 0.481 5.221 4.740 0.001 0.000 0.291 73 N C -1.918 173.653 175.510 0.101 0.000 1.107 73 N CA -0.322 52.775 53.050 0.079 0.000 0.904 73 N CB 2.290 40.809 38.487 0.053 0.000 1.500 73 N HN 0.423 nan 8.380 nan 0.000 0.510 74 V N 3.287 123.268 119.914 0.112 0.000 2.495 74 V HA 0.539 4.659 4.120 0.001 0.000 0.298 74 V C -0.493 175.677 176.094 0.127 0.000 1.031 74 V CA -0.543 61.836 62.300 0.132 0.000 0.871 74 V CB 1.856 33.763 31.823 0.140 0.000 0.988 74 V HN 0.387 nan 8.190 nan 0.000 0.432 75 V N 5.538 125.531 119.914 0.131 0.000 2.482 75 V HA 0.503 4.624 4.120 0.001 0.000 0.295 75 V C -0.713 175.462 176.094 0.136 0.000 1.026 75 V CA -0.645 61.733 62.300 0.131 0.000 0.856 75 V CB 1.898 33.789 31.823 0.113 0.000 1.001 75 V HN 1.028 nan 8.190 nan 0.000 0.424 76 D N 3.743 124.229 120.400 0.143 0.000 2.621 76 D HA 0.342 4.982 4.640 0.001 0.000 0.255 76 D C -0.226 176.166 176.300 0.153 0.000 1.122 76 D CA -0.730 53.346 54.000 0.127 0.000 1.096 76 D CB 1.416 42.281 40.800 0.109 0.000 1.282 76 D HN 0.435 nan 8.370 nan 0.000 0.619 77 N N -1.182 117.597 118.700 0.132 0.000 2.282 77 N HA 0.192 4.933 4.740 0.001 0.000 0.240 77 N C 0.620 176.227 175.510 0.161 0.000 1.182 77 N CA -0.561 52.584 53.050 0.159 0.000 0.874 77 N CB 0.606 39.182 38.487 0.149 0.000 1.126 77 N HN 0.477 nan 8.380 nan 0.000 0.516 78 G N 1.051 109.907 108.800 0.092 0.000 2.553 78 G HA2 0.358 4.318 3.960 0.001 0.000 0.278 78 G HA3 0.358 4.318 3.960 0.001 0.000 0.278 78 G C 1.224 176.091 174.900 -0.056 0.000 1.349 78 G CA -0.257 44.860 45.100 0.028 0.000 1.037 78 G HN 0.221 nan 8.290 nan 0.000 0.508 79 I N -1.508 118.974 120.570 -0.147 0.000 2.094 79 I HA 0.416 4.587 4.170 0.001 0.000 0.234 79 I C 1.214 177.246 176.117 -0.142 0.000 1.063 79 I CA 0.935 62.096 61.300 -0.232 0.000 1.328 79 I CB -0.936 36.873 38.000 -0.318 0.000 1.058 79 I HN 1.058 nan 8.210 nan 0.000 0.400 80 G N 1.032 109.775 108.800 -0.094 0.000 2.462 80 G HA2 0.004 3.964 3.960 0.001 0.000 0.685 80 G HA3 0.004 3.964 3.960 0.001 0.000 0.685 80 G C -0.777 174.111 174.900 -0.021 0.000 1.295 80 G CA -0.409 44.672 45.100 -0.032 0.000 0.941 80 G HN 0.548 nan 8.290 nan 0.000 0.554 81 I N 0.856 121.439 120.570 0.021 0.000 2.365 81 I HA 0.359 4.530 4.170 0.001 0.000 0.291 81 I C -2.023 174.117 176.117 0.039 0.000 1.004 81 I CA -2.065 59.245 61.300 0.018 0.000 1.311 81 I CB 1.542 39.556 38.000 0.023 0.000 1.401 81 I HN 0.145 nan 8.210 nan 0.000 0.491 82 P HA 0.028 nan 4.420 nan 0.000 0.257 82 P C -1.882 175.435 177.300 0.028 0.000 1.189 82 P CA -0.791 62.329 63.100 0.033 0.000 0.780 82 P CB -0.021 31.684 31.700 0.010 0.000 0.772 83 P HA -0.323 nan 4.420 nan 0.000 0.222 83 P C 1.564 178.896 177.300 0.054 0.000 1.159 83 P CA 1.850 64.986 63.100 0.059 0.000 0.920 83 P CB -0.272 31.322 31.700 -0.177 0.000 0.793 84 Q N 0.392 120.202 119.800 0.016 0.000 2.291 84 Q HA -0.174 4.166 4.340 0.001 0.000 0.206 84 Q C 1.234 177.242 176.000 0.015 0.000 0.976 84 Q CA 1.606 57.425 55.803 0.028 0.000 0.875 84 Q CB -0.974 27.768 28.738 0.007 0.000 0.927 84 Q HN 0.400 nan 8.270 nan 0.000 0.450 85 E N 0.496 120.692 120.200 -0.007 0.000 2.437 85 E HA 0.090 4.441 4.350 0.001 0.000 0.189 85 E C 1.489 178.073 176.600 -0.028 0.000 1.054 85 E CA -0.139 56.252 56.400 -0.014 0.000 0.874 85 E CB 0.415 30.106 29.700 -0.014 0.000 1.011 85 E HN 0.124 nan 8.360 nan 0.000 0.474 86 V N 1.506 121.365 119.914 -0.092 0.000 2.244 86 V HA -0.181 3.939 4.120 0.001 0.000 0.244 86 V C -0.806 175.298 176.094 0.016 0.000 1.042 86 V CA 1.853 64.050 62.300 -0.172 0.000 1.006 86 V CB -1.097 30.209 31.823 -0.862 0.000 0.641 86 V HN 0.242 nan 8.190 nan 0.000 0.446 87 P HA -0.104 nan 4.420 nan 0.000 0.215 87 P C 0.849 178.186 177.300 0.062 0.000 1.157 87 P CA 1.306 64.441 63.100 0.058 0.000 0.868 87 P CB -0.197 31.537 31.700 0.058 0.000 0.788 88 N N -1.242 117.473 118.700 0.026 0.000 2.471 88 N HA 0.092 4.833 4.740 0.001 0.000 0.205 88 N C 0.936 176.425 175.510 -0.035 0.000 1.251 88 N CA 0.489 53.537 53.050 -0.003 0.000 0.843 88 N CB -0.478 38.005 38.487 -0.007 0.000 1.044 88 N HN 0.151 nan 8.380 nan 0.000 0.461 89 A N -1.552 121.250 122.820 -0.031 0.000 2.048 89 A HA 0.318 4.639 4.320 0.001 0.000 0.197 89 A C 1.199 178.581 177.584 -0.337 0.000 1.486 89 A CA -0.038 51.882 52.037 -0.196 0.000 1.029 89 A CB 0.130 18.977 19.000 -0.256 0.000 1.101 89 A HN 0.155 nan 8.150 nan 0.000 0.470 90 F N -0.400 119.506 119.950 -0.073 0.000 2.514 90 F HA 0.253 4.780 4.527 0.001 0.000 0.281 90 F C 2.496 178.260 175.800 -0.060 0.000 1.060 90 F CA 0.941 58.903 58.000 -0.064 0.000 1.397 90 F CB -0.149 38.812 39.000 -0.064 0.000 1.129 90 F HN 0.260 nan 8.300 nan 0.000 0.620 91 G N -0.017 108.861 108.800 0.130 0.000 2.411 91 G HA2 -0.069 3.891 3.960 0.001 0.000 0.213 91 G HA3 -0.069 3.891 3.960 0.001 0.000 0.213 91 G C 0.739 175.634 174.900 -0.008 0.000 1.166 91 G CA -0.251 44.880 45.100 0.051 0.000 0.802 91 G HN 0.047 nan 8.290 nan 0.000 0.533 92 R N 0.578 121.062 120.500 -0.027 0.000 2.489 92 R HA 0.292 4.633 4.340 0.001 0.000 0.287 92 R C -0.857 175.376 176.300 -0.113 0.000 1.053 92 R CA -0.247 55.810 56.100 -0.072 0.000 1.036 92 R CB 0.631 30.890 30.300 -0.069 0.000 0.966 92 R HN -0.022 nan 8.270 nan 0.000 0.432 93 V N 7.272 127.092 119.914 -0.156 0.000 2.368 93 V HA 0.128 4.249 4.120 0.001 0.000 0.266 93 V C 0.492 176.418 176.094 -0.280 0.000 1.045 93 V CA -0.413 61.773 62.300 -0.189 0.000 0.899 93 V CB 1.115 32.836 31.823 -0.170 0.000 1.006 93 V HN 0.692 nan 8.190 nan 0.000 0.470 94 L N 6.275 127.382 121.223 -0.193 0.000 2.385 94 L HA 0.195 4.536 4.340 0.001 0.000 0.281 94 L C 0.984 177.802 176.870 -0.088 0.000 1.106 94 L CA -0.090 54.657 54.840 -0.155 0.000 0.856 94 L CB 0.465 42.485 42.059 -0.066 0.000 1.186 94 L HN 0.692 nan 8.230 nan 0.000 0.453 95 Y N 1.797 122.105 120.300 0.013 0.000 1.956 95 Y HA -0.292 4.258 4.550 0.001 0.000 0.258 95 Y C 1.845 177.763 175.900 0.029 0.000 1.152 95 Y CA 1.531 59.644 58.100 0.022 0.000 1.093 95 Y CB -0.605 37.867 38.460 0.020 0.000 0.945 95 Y HN 0.659 nan 8.280 nan 0.000 0.488 96 S N -1.705 114.132 115.700 0.228 0.000 2.786 96 S HA 0.526 4.996 4.470 0.001 0.000 0.307 96 S C -0.191 174.476 174.600 0.112 0.000 1.121 96 S CA -0.675 57.612 58.200 0.145 0.000 0.975 96 S CB 1.709 64.983 63.200 0.123 0.000 1.220 96 S HN 0.078 nan 8.310 nan 0.000 0.550 97 S N 1.391 117.155 115.700 0.107 0.000 2.912 97 S HA 0.288 4.759 4.470 0.001 0.000 0.184 97 S C -0.586 174.088 174.600 0.122 0.000 1.390 97 S CA -0.795 57.467 58.200 0.103 0.000 1.088 97 S CB -0.334 62.927 63.200 0.102 0.000 1.284 97 S HN 0.501 nan 8.310 nan 0.000 0.502 98 K N 2.554 123.022 120.400 0.113 0.000 2.356 98 K HA -0.186 4.134 4.320 0.001 0.000 0.252 98 K C 0.058 176.762 176.600 0.174 0.000 1.187 98 K CA 0.356 56.719 56.287 0.127 0.000 1.227 98 K CB -0.525 32.028 32.500 0.089 0.000 0.758 98 K HN 0.706 nan 8.250 nan 0.000 0.510 99 Y N 1.868 122.206 120.300 0.064 0.000 3.079 99 Y HA -0.270 4.280 4.550 0.001 0.000 0.368 99 Y C 0.317 176.268 175.900 0.085 0.000 1.224 99 Y CA -0.388 57.763 58.100 0.085 0.000 1.599 99 Y CB 0.350 38.863 38.460 0.088 0.000 1.098 99 Y HN 0.243 nan 8.280 nan 0.000 0.588 100 V N 6.773 126.657 119.914 -0.049 0.000 2.649 100 V HA 0.067 4.187 4.120 0.001 0.000 0.292 100 V C 0.264 176.125 176.094 -0.388 0.000 1.055 100 V CA -0.501 61.715 62.300 -0.141 0.000 1.023 100 V CB 1.501 33.354 31.823 0.050 0.000 0.992 100 V HN 0.862 nan 8.190 nan 0.000 0.480 101 N N 2.794 121.348 118.700 -0.243 0.000 2.143 101 N HA 0.139 4.879 4.740 0.001 0.000 0.222 101 N C 0.110 175.543 175.510 -0.127 0.000 1.264 101 N CA -0.136 52.770 53.050 -0.240 0.000 0.897 101 N CB 0.989 39.343 38.487 -0.221 0.000 1.092 101 N HN 0.846 nan 8.380 nan 0.000 0.516 102 R N -0.040 120.414 120.500 -0.076 0.000 2.604 102 R HA 0.271 4.611 4.340 0.001 0.000 0.270 102 R C -0.976 175.322 176.300 -0.004 0.000 1.052 102 R CA -0.657 55.419 56.100 -0.040 0.000 0.902 102 R CB 1.349 31.624 30.300 -0.042 0.000 1.233 102 R HN -0.141 nan 8.270 nan 0.000 0.455 103 Q N 2.178 121.987 119.800 0.015 0.000 2.286 103 Q HA 0.114 4.455 4.340 0.001 0.000 0.290 103 Q C -0.764 175.263 176.000 0.045 0.000 1.049 103 Q CA 0.805 56.638 55.803 0.049 0.000 0.923 103 Q CB 0.744 29.519 28.738 0.062 0.000 1.183 103 Q HN 0.771 nan 8.270 nan 0.000 0.383 104 T N 1.152 115.744 114.554 0.064 0.000 2.865 104 T HA 0.580 4.931 4.350 0.001 0.000 0.294 104 T C -0.601 174.148 174.700 0.082 0.000 1.119 104 T CA -1.091 61.046 62.100 0.062 0.000 1.007 104 T CB 1.257 70.155 68.868 0.051 0.000 1.225 104 T HN 0.673 nan 8.240 nan 0.000 0.515 105 R N 0.134 120.683 120.500 0.082 0.000 2.441 105 R HA 0.601 4.941 4.340 0.001 0.000 0.284 105 R C 0.391 176.736 176.300 0.075 0.000 1.070 105 R CA 0.132 56.286 56.100 0.090 0.000 1.047 105 R CB 0.929 31.287 30.300 0.097 0.000 1.016 105 R HN 1.261 nan 8.270 nan 0.000 0.477 106 G N 2.887 111.729 108.800 0.071 0.000 2.949 106 G HA2 -0.135 3.826 3.960 0.001 0.000 0.658 106 G HA3 -0.135 3.826 3.960 0.001 0.000 0.658 106 G C 0.367 175.271 174.900 0.007 0.000 1.194 106 G CA -0.727 44.402 45.100 0.048 0.000 1.204 106 G HN 0.534 nan 8.290 nan 0.000 0.524 107 M N 0.645 120.201 119.600 -0.074 0.000 7.073 107 M HA -0.233 4.247 4.480 0.001 0.000 0.366 107 M C 2.048 178.211 176.300 -0.228 0.000 0.929 107 M CA 2.163 57.272 55.300 -0.319 0.000 1.051 107 M CB -0.646 31.546 32.600 -0.680 0.000 1.066 107 M HN 0.636 nan 8.290 nan 0.000 1.045 108 Y N -1.004 119.244 120.300 -0.087 0.000 2.815 108 Y HA 0.039 4.589 4.550 0.001 0.000 0.509 108 Y C 1.711 177.599 175.900 -0.019 0.000 1.318 108 Y CA 0.609 58.679 58.100 -0.051 0.000 2.179 108 Y CB -0.700 37.743 38.460 -0.028 0.000 1.766 108 Y HN 0.523 nan 8.280 nan 0.000 0.711 109 G N -1.451 107.475 108.800 0.210 0.000 3.979 109 G HA2 0.292 4.252 3.960 0.001 0.000 0.287 109 G HA3 0.292 4.252 3.960 0.001 0.000 0.287 109 G C 0.245 175.177 174.900 0.053 0.000 1.011 109 G CA -0.050 45.114 45.100 0.106 0.000 0.818 109 G HN 0.355 nan 8.290 nan 0.000 0.470 110 L N -0.136 121.108 121.223 0.035 0.000 2.685 110 L HA 0.442 4.782 4.340 0.001 0.000 0.235 110 L C 2.110 178.927 176.870 -0.089 0.000 1.070 110 L CA 1.424 56.221 54.840 -0.072 0.000 0.888 110 L CB -0.159 41.802 42.059 -0.163 0.000 1.203 110 L HN 0.288 nan 8.230 nan 0.000 0.499 111 G N 0.237 109.024 108.800 -0.021 0.000 2.651 111 G HA2 -0.479 3.482 3.960 0.001 0.000 0.387 111 G HA3 -0.479 3.482 3.960 0.001 0.000 0.387 111 G C 1.309 176.178 174.900 -0.052 0.000 1.291 111 G CA 1.528 46.626 45.100 -0.004 0.000 0.958 111 G HN 0.417 nan 8.290 nan 0.000 0.549 112 V N 0.755 120.630 119.914 -0.064 0.000 2.828 112 V HA -0.125 3.996 4.120 0.001 0.000 0.260 112 V C 2.740 178.780 176.094 -0.089 0.000 1.101 112 V CA 3.222 65.481 62.300 -0.069 0.000 1.123 112 V CB -0.552 31.200 31.823 -0.119 0.000 0.704 112 V HN 0.648 nan 8.190 nan 0.000 0.493 113 K N 0.995 121.315 120.400 -0.134 0.000 2.097 113 K HA 0.067 4.387 4.320 0.001 0.000 0.205 113 K C 2.313 178.815 176.600 -0.163 0.000 1.050 113 K CA 1.519 57.725 56.287 -0.135 0.000 0.938 113 K CB -0.799 31.610 32.500 -0.150 0.000 0.718 113 K HN 0.554 nan 8.250 nan 0.000 0.442 114 A N 1.251 123.920 122.820 -0.253 0.000 1.908 114 A HA -0.148 4.173 4.320 0.001 0.000 0.218 114 A C 2.381 179.734 177.584 -0.384 0.000 1.181 114 A CA 1.982 53.732 52.037 -0.477 0.000 0.627 114 A CB -1.012 17.595 19.000 -0.654 0.000 0.818 114 A HN 0.301 nan 8.150 nan 0.000 0.445 115 A N -0.359 122.378 122.820 -0.138 0.000 1.873 115 A HA -0.104 4.216 4.320 0.001 0.000 0.218 115 A C 2.203 179.805 177.584 0.030 0.000 1.193 115 A CA 2.174 54.216 52.037 0.009 0.000 0.629 115 A CB -1.125 17.945 19.000 0.116 0.000 0.826 115 A HN 0.585 nan 8.150 nan 0.000 0.447 116 V N -0.226 119.707 119.914 0.031 0.000 2.515 116 V HA -0.204 3.917 4.120 0.001 0.000 0.250 116 V C 2.449 178.550 176.094 0.012 0.000 1.058 116 V CA 1.726 64.060 62.300 0.056 0.000 1.064 116 V CB -0.917 30.966 31.823 0.100 0.000 0.675 116 V HN 0.609 nan 8.190 nan 0.000 0.461 117 L N -0.789 120.407 121.223 -0.046 0.000 2.072 117 L HA -0.163 4.178 4.340 0.001 0.000 0.205 117 L C 2.452 179.320 176.870 -0.004 0.000 1.079 117 L CA 1.724 56.534 54.840 -0.051 0.000 0.752 117 L CB -0.401 41.588 42.059 -0.116 0.000 0.906 117 L HN 0.377 nan 8.230 nan 0.000 0.436 118 Y N -0.626 119.576 120.300 -0.163 0.000 2.421 118 Y HA -0.212 4.338 4.550 0.001 0.000 0.292 118 Y C 2.725 178.639 175.900 0.024 0.000 1.136 118 Y CA 1.507 59.554 58.100 -0.089 0.000 1.255 118 Y CB -0.123 38.160 38.460 -0.295 0.000 0.991 118 Y HN 0.306 nan 8.280 nan 0.000 0.552 119 S N -0.665 115.063 115.700 0.047 0.000 2.436 119 S HA -0.127 4.343 4.470 0.001 0.000 0.228 119 S C 1.553 176.133 174.600 -0.033 0.000 1.014 119 S CA 1.036 59.250 58.200 0.024 0.000 0.950 119 S CB -0.116 63.127 63.200 0.072 0.000 0.784 119 S HN 0.545 nan 8.310 nan 0.000 0.504 120 Q N -0.038 119.734 119.800 -0.048 0.000 2.280 120 Q HA 0.396 4.736 4.340 0.001 0.000 0.201 120 Q C 1.366 177.297 176.000 -0.115 0.000 0.890 120 Q CA 0.205 55.972 55.803 -0.061 0.000 0.947 120 Q CB 0.184 28.898 28.738 -0.040 0.000 1.081 120 Q HN 0.535 nan 8.270 nan 0.000 0.502 121 M N -2.148 117.342 119.600 -0.184 0.000 2.567 121 M HA 0.098 4.578 4.480 0.001 0.000 0.261 121 M C 0.511 176.485 176.300 -0.543 0.000 1.180 121 M CA 0.915 56.010 55.300 -0.342 0.000 1.143 121 M CB 0.436 32.811 32.600 -0.376 0.000 1.319 121 M HN 0.265 nan 8.290 nan 0.000 0.490 122 H N -1.490 117.457 119.070 -0.205 0.000 3.440 122 H HA 0.170 4.727 4.556 0.001 0.000 0.259 122 H C -0.250 175.016 175.328 -0.103 0.000 1.120 122 H CA -0.274 55.676 56.048 -0.164 0.000 1.191 122 H CB 0.738 30.364 29.762 -0.227 0.000 1.537 122 H HN 0.211 nan 8.280 nan 0.000 0.547 123 Q N -0.386 119.413 119.800 -0.001 0.000 2.495 123 Q HA 0.368 4.709 4.340 0.001 0.000 0.287 123 Q C -1.369 174.621 176.000 -0.017 0.000 1.078 123 Q CA -0.888 54.914 55.803 -0.002 0.000 0.793 123 Q CB 1.646 30.391 28.738 0.013 0.000 1.459 123 Q HN -0.138 nan 8.270 nan 0.000 0.422 124 D N 0.654 121.046 120.400 -0.013 0.000 2.755 124 D HA 0.273 4.913 4.640 0.001 0.000 0.257 124 D C -0.827 175.467 176.300 -0.011 0.000 1.291 124 D CA -0.095 53.896 54.000 -0.016 0.000 0.836 124 D CB 0.413 41.202 40.800 -0.018 0.000 1.059 124 D HN 0.375 nan 8.370 nan 0.000 0.486 125 K N 1.173 121.570 120.400 -0.005 0.000 2.318 125 K HA 0.469 4.789 4.320 0.001 0.000 0.249 125 K C -2.532 174.068 176.600 0.001 0.000 0.942 125 K CA -1.669 54.617 56.287 -0.002 0.000 0.808 125 K CB 2.736 35.236 32.500 0.001 0.000 1.189 125 K HN -0.106 nan 8.250 nan 0.000 0.428 126 P HA 0.252 nan 4.420 nan 0.000 0.289 126 P C -0.478 176.821 177.300 -0.001 0.000 1.299 126 P CA -0.403 62.696 63.100 -0.002 0.000 0.766 126 P CB 0.566 32.264 31.700 -0.003 0.000 1.226 127 I N 0.136 120.697 120.570 -0.016 0.000 2.460 127 I HA 0.250 4.420 4.170 0.001 0.000 0.277 127 I C 0.705 176.785 176.117 -0.061 0.000 1.057 127 I CA -0.828 60.453 61.300 -0.033 0.000 1.179 127 I CB -0.202 37.768 38.000 -0.051 0.000 1.329 127 I HN 0.456 nan 8.210 nan 0.000 0.478 128 E N 6.772 126.955 120.200 -0.029 0.000 2.299 128 E HA 0.348 4.698 4.350 0.001 0.000 0.272 128 E C -1.039 175.540 176.600 -0.036 0.000 1.043 128 E CA 0.062 56.452 56.400 -0.016 0.000 0.895 128 E CB 0.812 30.516 29.700 0.006 0.000 1.011 128 E HN 0.486 nan 8.360 nan 0.000 0.432 129 I N 3.868 124.419 120.570 -0.031 0.000 2.730 129 I HA 0.333 4.504 4.170 0.001 0.000 0.298 129 I C -0.625 175.546 176.117 0.090 0.000 1.089 129 I CA -0.674 60.594 61.300 -0.054 0.000 1.041 129 I CB 2.215 40.033 38.000 -0.302 0.000 1.235 129 I HN 0.514 nan 8.210 nan 0.000 0.423 130 E N 2.586 122.852 120.200 0.109 0.000 2.321 130 E HA 0.535 4.886 4.350 0.001 0.000 0.278 130 E C -1.300 175.409 176.600 0.182 0.000 0.902 130 E CA -0.694 55.818 56.400 0.187 0.000 0.758 130 E CB 2.988 32.785 29.700 0.163 0.000 1.213 130 E HN 0.473 nan 8.360 nan 0.000 0.426 131 T N 0.255 114.944 114.554 0.224 0.000 2.864 131 T HA 0.584 4.934 4.350 0.001 0.000 0.299 131 T C -1.652 173.125 174.700 0.128 0.000 1.166 131 T CA -0.587 61.611 62.100 0.164 0.000 1.007 131 T CB 1.754 70.709 68.868 0.145 0.000 1.219 131 T HN 0.289 nan 8.240 nan 0.000 0.506 132 S N 3.538 119.242 115.700 0.008 0.000 2.382 132 S HA 0.515 4.985 4.470 0.001 0.000 0.228 132 S C -3.001 171.539 174.600 -0.101 0.000 0.996 132 S CA -0.822 57.322 58.200 -0.092 0.000 1.094 132 S CB 0.867 63.950 63.200 -0.195 0.000 1.209 132 S HN 0.480 nan 8.310 nan 0.000 0.420 133 P HA 0.038 nan 4.420 nan 0.000 0.272 133 P C -0.504 176.767 177.300 -0.049 0.000 1.243 133 P CA -0.374 62.712 63.100 -0.025 0.000 0.803 133 P CB 0.342 32.065 31.700 0.039 0.000 0.974 134 V N 1.963 121.810 119.914 -0.111 0.000 2.485 134 V HA 0.010 4.130 4.120 0.001 0.000 0.287 134 V C 1.214 177.303 176.094 -0.008 0.000 1.022 134 V CA 0.355 62.574 62.300 -0.136 0.000 1.067 134 V CB -0.991 30.690 31.823 -0.237 0.000 0.967 134 V HN 0.812 nan 8.190 nan 0.000 0.479 135 N N 2.103 120.852 118.700 0.080 0.000 2.816 135 N HA -0.165 4.575 4.740 0.001 0.000 0.247 135 N C 0.123 175.656 175.510 0.039 0.000 1.100 135 N CA 0.849 53.934 53.050 0.059 0.000 0.687 135 N CB -0.287 38.221 38.487 0.034 0.000 1.003 135 N HN 0.854 nan 8.380 nan 0.000 0.554 136 S N -0.222 115.495 115.700 0.028 0.000 2.616 136 S HA 0.351 4.821 4.470 0.001 0.000 0.277 136 S C 1.240 175.837 174.600 -0.006 0.000 1.234 136 S CA -0.242 57.962 58.200 0.007 0.000 1.028 136 S CB 2.113 65.290 63.200 -0.039 0.000 0.988 136 S HN 0.405 nan 8.310 nan 0.000 0.522 137 K N 2.276 122.674 120.400 -0.004 0.000 1.975 137 K HA 0.095 4.415 4.320 0.001 0.000 0.210 137 K C 0.559 177.122 176.600 -0.061 0.000 1.041 137 K CA 1.082 57.366 56.287 -0.005 0.000 0.942 137 K CB 0.043 32.570 32.500 0.044 0.000 0.729 137 K HN 0.658 nan 8.250 nan 0.000 0.439 138 R N -0.556 119.834 120.500 -0.183 0.000 2.950 138 R HA 0.463 4.803 4.340 0.001 0.000 0.253 138 R C -0.696 175.334 176.300 -0.450 0.000 1.168 138 R CA -0.931 55.028 56.100 -0.234 0.000 1.014 138 R CB 1.091 31.298 30.300 -0.156 0.000 1.228 138 R HN 0.010 nan 8.270 nan 0.000 0.487 139 I N 2.346 122.748 120.570 -0.280 0.000 2.307 139 I HA 0.238 4.409 4.170 0.001 0.000 0.289 139 I C -0.904 175.108 176.117 -0.176 0.000 1.021 139 I CA -0.616 60.563 61.300 -0.200 0.000 1.224 139 I CB 0.473 38.489 38.000 0.027 0.000 1.376 139 I HN 0.320 nan 8.210 nan 0.000 0.470 140 Y N 4.302 124.675 120.300 0.123 0.000 2.365 140 Y HA 0.321 4.871 4.550 0.001 0.000 0.340 140 Y C 1.059 177.051 175.900 0.154 0.000 1.016 140 Y CA -1.118 57.043 58.100 0.101 0.000 1.196 140 Y CB 0.443 39.016 38.460 0.189 0.000 1.167 140 Y HN 0.484 nan 8.280 nan 0.000 0.509 141 T N 0.908 115.536 114.554 0.123 0.000 2.859 141 T HA 0.803 5.153 4.350 0.001 0.000 0.281 141 T C -0.704 173.943 174.700 -0.088 0.000 1.005 141 T CA -0.721 61.448 62.100 0.116 0.000 1.025 141 T CB 1.070 69.965 68.868 0.045 0.000 0.977 141 T HN 0.354 nan 8.240 nan 0.000 0.458 142 F N 0.132 120.085 119.950 0.005 0.000 2.664 142 F HA 0.722 5.250 4.527 0.001 0.000 0.329 142 F C 0.372 176.140 175.800 -0.054 0.000 1.090 142 F CA -1.338 56.644 58.000 -0.030 0.000 0.978 142 F CB 2.412 41.373 39.000 -0.065 0.000 1.378 142 F HN 0.395 nan 8.300 nan 0.000 0.495 143 K N 2.124 122.607 120.400 0.139 0.000 2.739 143 K HA 0.373 4.693 4.320 0.001 0.000 0.288 143 K C -2.022 174.597 176.600 0.032 0.000 1.142 143 K CA -0.395 55.919 56.287 0.046 0.000 1.060 143 K CB 1.497 34.009 32.500 0.020 0.000 1.338 143 K HN 0.271 nan 8.250 nan 0.000 0.514 144 L N 2.148 123.370 121.223 -0.003 0.000 2.331 144 L HA 0.546 4.886 4.340 0.001 0.000 0.275 144 L C 0.049 176.915 176.870 -0.006 0.000 1.022 144 L CA -0.220 54.619 54.840 -0.001 0.000 0.812 144 L CB 1.354 43.395 42.059 -0.031 0.000 1.257 144 L HN 0.339 nan 8.230 nan 0.000 0.435 145 K N 1.684 122.088 120.400 0.007 0.000 2.349 145 K HA 0.665 4.985 4.320 0.001 0.000 0.243 145 K C -1.469 175.137 176.600 0.010 0.000 1.058 145 K CA -0.940 55.349 56.287 0.005 0.000 0.871 145 K CB 2.824 35.325 32.500 0.000 0.000 1.337 145 K HN 0.471 nan 8.250 nan 0.000 0.469 146 I N 0.203 120.776 120.570 0.005 0.000 2.828 146 I HA 0.260 4.430 4.170 0.001 0.000 0.302 146 I C -1.497 174.618 176.117 -0.003 0.000 1.101 146 I CA -0.628 60.675 61.300 0.004 0.000 1.031 146 I CB 2.165 40.168 38.000 0.004 0.000 1.231 146 I HN 0.505 nan 8.210 nan 0.000 0.427 147 D N 6.470 126.869 120.400 -0.003 0.000 2.373 147 D HA 0.303 4.944 4.640 0.001 0.000 0.227 147 D C 0.995 177.289 176.300 -0.009 0.000 1.091 147 D CA -0.359 53.638 54.000 -0.006 0.000 0.840 147 D CB 1.162 41.961 40.800 -0.002 0.000 1.060 147 D HN 0.514 nan 8.370 nan 0.000 0.502 148 I N 0.858 121.421 120.570 -0.012 0.000 2.584 148 I HA -0.004 4.166 4.170 0.001 0.000 0.255 148 I C 1.392 177.506 176.117 -0.005 0.000 1.145 148 I CA 0.122 61.415 61.300 -0.012 0.000 1.462 148 I CB -0.163 37.827 38.000 -0.016 0.000 1.102 148 I HN 0.180 nan 8.210 nan 0.000 0.433 149 N N 1.847 120.545 118.700 -0.003 0.000 2.142 149 N HA -0.081 4.660 4.740 0.001 0.000 0.186 149 N C 0.931 176.447 175.510 0.010 0.000 1.023 149 N CA 1.020 54.073 53.050 0.004 0.000 0.852 149 N CB 0.061 38.550 38.487 0.003 0.000 0.998 149 N HN 0.418 nan 8.380 nan 0.000 0.424 150 K N 0.752 121.156 120.400 0.006 0.000 2.537 150 K HA 0.113 4.433 4.320 0.001 0.000 0.206 150 K C -0.608 175.994 176.600 0.003 0.000 1.041 150 K CA -0.308 55.985 56.287 0.010 0.000 1.090 150 K CB 0.426 32.933 32.500 0.011 0.000 0.833 150 K HN 0.011 nan 8.250 nan 0.000 0.493 151 N N 3.845 122.540 118.700 -0.009 0.000 2.584 151 N HA -0.222 4.518 4.740 0.001 0.000 0.291 151 N C -1.644 173.853 175.510 -0.022 0.000 1.203 151 N CA 1.178 54.211 53.050 -0.029 0.000 0.735 151 N CB -0.614 37.837 38.487 -0.059 0.000 0.936 151 N HN 0.564 nan 8.380 nan 0.000 0.549 152 E N 0.402 120.594 120.200 -0.013 0.000 2.597 152 E HA 0.290 4.641 4.350 0.001 0.000 0.310 152 E C -3.256 173.346 176.600 0.004 0.000 0.970 152 E CA -1.549 54.849 56.400 -0.004 0.000 0.819 152 E CB 1.440 31.141 29.700 0.002 0.000 1.267 152 E HN 0.144 nan 8.360 nan 0.000 0.411 153 P HA 0.299 nan 4.420 nan 0.000 0.280 153 P C -0.256 177.059 177.300 0.026 0.000 1.244 153 P CA -0.260 62.854 63.100 0.023 0.000 0.784 153 P CB 1.021 32.744 31.700 0.039 0.000 0.913 154 I N 4.349 124.932 120.570 0.023 0.000 2.321 154 I HA 0.213 4.383 4.170 0.001 0.000 0.291 154 I C 0.639 176.775 176.117 0.031 0.000 0.998 154 I CA -0.999 60.315 61.300 0.022 0.000 1.227 154 I CB 1.035 39.042 38.000 0.012 0.000 1.368 154 I HN 0.118 nan 8.210 nan 0.000 0.466 155 I N 7.907 128.500 120.570 0.039 0.000 2.436 155 I HA 0.026 4.196 4.170 0.001 0.000 0.289 155 I C 1.149 177.281 176.117 0.025 0.000 1.083 155 I CA 0.284 61.614 61.300 0.051 0.000 1.372 155 I CB 1.015 39.050 38.000 0.059 0.000 1.408 155 I HN 0.407 nan 8.210 nan 0.000 0.516 156 V N 5.248 125.176 119.914 0.022 0.000 2.500 156 V HA 0.042 4.163 4.120 0.001 0.000 0.243 156 V C 0.837 176.928 176.094 -0.005 0.000 1.039 156 V CA 1.015 63.318 62.300 0.006 0.000 1.053 156 V CB -0.225 31.601 31.823 0.004 0.000 0.695 156 V HN 0.796 nan 8.190 nan 0.000 0.463 157 E N -0.387 119.809 120.200 -0.007 0.000 2.321 157 E HA 0.527 4.877 4.350 0.001 0.000 0.278 157 E C -0.843 175.699 176.600 -0.097 0.000 0.902 157 E CA -0.669 55.707 56.400 -0.040 0.000 0.758 157 E CB 1.984 31.664 29.700 -0.032 0.000 1.213 157 E HN 0.167 nan 8.360 nan 0.000 0.426 158 R N 2.953 123.355 120.500 -0.163 0.000 2.515 158 R HA 0.691 5.031 4.340 0.001 0.000 0.291 158 R C -1.351 174.797 176.300 -0.253 0.000 1.046 158 R CA -0.362 55.531 56.100 -0.344 0.000 0.914 158 R CB 1.471 31.557 30.300 -0.357 0.000 1.191 158 R HN 0.625 nan 8.270 nan 0.000 0.435 159 G N 0.736 109.378 108.800 -0.263 0.000 2.645 159 G HA2 0.532 4.493 3.960 0.001 0.000 0.292 159 G HA3 0.532 4.493 3.960 0.001 0.000 0.292 159 G C -1.643 173.225 174.900 -0.053 0.000 1.415 159 G CA -0.500 44.526 45.100 -0.124 0.000 0.785 159 G HN 0.620 nan 8.290 nan 0.000 0.483 160 S N -1.439 114.268 115.700 0.012 0.000 2.533 160 S HA 0.796 5.267 4.470 0.001 0.000 0.271 160 S C -0.339 174.273 174.600 0.020 0.000 1.143 160 S CA -0.109 58.129 58.200 0.063 0.000 0.891 160 S CB 1.304 64.628 63.200 0.207 0.000 1.105 160 S HN 1.896 nan 8.310 nan 0.000 0.468 161 V N -0.517 119.395 119.914 -0.003 0.000 3.221 161 V HA 0.708 4.828 4.120 0.001 0.000 0.305 161 V C -0.200 175.880 176.094 -0.024 0.000 1.263 161 V CA -1.208 61.085 62.300 -0.012 0.000 1.048 161 V CB 0.562 32.377 31.823 -0.015 0.000 1.203 161 V HN 0.973 nan 8.190 nan 0.000 0.476 162 E N 1.226 121.414 120.200 -0.020 0.000 2.301 162 E HA 0.334 4.684 4.350 0.001 0.000 0.275 162 E C -0.981 175.610 176.600 -0.016 0.000 1.030 162 E CA -0.477 55.912 56.400 -0.019 0.000 0.852 162 E CB 0.985 30.677 29.700 -0.013 0.000 1.060 162 E HN 0.648 nan 8.360 nan 0.000 0.401 163 N N 1.572 120.269 118.700 -0.005 0.000 2.414 163 N HA 0.051 4.791 4.740 0.001 0.000 0.256 163 N C -1.172 174.351 175.510 0.022 0.000 1.029 163 N CA -0.300 52.770 53.050 0.033 0.000 0.948 163 N CB 0.912 39.433 38.487 0.058 0.000 1.102 163 N HN 0.361 nan 8.380 nan 0.000 0.496 164 T N 1.790 116.344 114.554 -0.000 0.000 2.775 164 T HA 0.134 4.485 4.350 0.001 0.000 0.281 164 T C 0.792 175.503 174.700 0.017 0.000 0.908 164 T CA -0.705 61.386 62.100 -0.014 0.000 1.123 164 T CB -0.007 68.828 68.868 -0.056 0.000 0.879 164 T HN 0.457 nan 8.240 nan 0.000 0.547 165 R N 2.463 122.975 120.500 0.021 0.000 2.425 165 R HA -0.124 4.216 4.340 0.001 0.000 0.287 165 R C 1.616 177.940 176.300 0.040 0.000 0.976 165 R CA 1.876 57.994 56.100 0.030 0.000 1.067 165 R CB -0.691 29.618 30.300 0.015 0.000 0.841 165 R HN 1.371 nan 8.270 nan 0.000 0.431 166 G N 2.177 110.990 108.800 0.023 0.000 2.212 166 G HA2 -0.324 3.637 3.960 0.001 0.000 0.267 166 G HA3 -0.324 3.637 3.960 0.001 0.000 0.267 166 G C -0.148 174.682 174.900 -0.116 0.000 1.002 166 G CA 0.616 45.701 45.100 -0.026 0.000 0.729 166 G HN 0.573 nan 8.290 nan 0.000 0.517 167 F N 2.351 122.181 119.950 -0.200 0.000 2.404 167 F HA 0.685 5.213 4.527 0.001 0.000 0.339 167 F C 0.231 175.899 175.800 -0.221 0.000 1.105 167 F CA -1.511 56.338 58.000 -0.252 0.000 1.087 167 F CB 0.910 39.835 39.000 -0.125 0.000 1.143 167 F HN 0.385 nan 8.300 nan 0.000 0.491 168 H N 2.579 121.074 119.070 -0.958 0.000 2.954 168 H HA 0.851 5.408 4.556 0.001 0.000 0.361 168 H C -0.505 174.278 175.328 -0.909 0.000 1.122 168 H CA -1.184 54.275 56.048 -0.981 0.000 1.217 168 H CB 1.203 30.729 29.762 -0.395 0.000 1.776 168 H HN 0.865 nan 8.280 nan 0.000 0.533 169 G N 0.082 108.526 108.800 -0.595 0.000 2.430 169 G HA2 0.535 4.495 3.960 0.001 0.000 0.300 169 G HA3 0.535 4.495 3.960 0.001 0.000 0.300 169 G C -1.592 173.314 174.900 0.010 0.000 1.330 169 G CA -0.760 44.262 45.100 -0.131 0.000 0.813 169 G HN 0.836 nan 8.290 nan 0.000 0.487 170 T N -0.361 114.257 114.554 0.106 0.000 3.186 170 T HA 0.548 4.898 4.350 0.001 0.000 0.320 170 T C -0.554 174.233 174.700 0.145 0.000 0.955 170 T CA -0.395 61.778 62.100 0.121 0.000 1.030 170 T CB 1.251 70.180 68.868 0.101 0.000 1.013 170 T HN 0.844 nan 8.240 nan 0.000 0.454 171 S N 2.856 118.645 115.700 0.149 0.000 2.422 171 S HA 0.631 5.102 4.470 0.001 0.000 0.308 171 S C -0.187 174.472 174.600 0.099 0.000 1.097 171 S CA -0.449 57.827 58.200 0.127 0.000 1.099 171 S CB 0.237 63.510 63.200 0.122 0.000 0.976 171 S HN 0.537 nan 8.310 nan 0.000 0.471 172 V N 4.208 124.185 119.914 0.105 0.000 2.495 172 V HA 0.839 4.960 4.120 0.001 0.000 0.298 172 V C 0.061 176.202 176.094 0.078 0.000 1.031 172 V CA -0.656 61.699 62.300 0.092 0.000 0.871 172 V CB 1.404 33.327 31.823 0.166 0.000 0.988 172 V HN 1.022 nan 8.190 nan 0.000 0.432 173 A N 6.650 129.499 122.820 0.049 0.000 2.375 173 A HA 0.868 5.189 4.320 0.001 0.000 0.291 173 A C -0.939 176.675 177.584 0.050 0.000 1.160 173 A CA -0.354 51.714 52.037 0.051 0.000 0.747 173 A CB 0.621 19.643 19.000 0.036 0.000 1.170 173 A HN 0.731 nan 8.150 nan 0.000 0.458 174 I N 1.554 122.169 120.570 0.075 0.000 2.509 174 I HA 0.384 4.555 4.170 0.001 0.000 0.293 174 I C -0.104 176.073 176.117 0.099 0.000 1.020 174 I CA -0.550 60.802 61.300 0.086 0.000 1.088 174 I CB 2.522 40.590 38.000 0.114 0.000 1.267 174 I HN 0.508 nan 8.210 nan 0.000 0.430 175 S N 6.811 122.566 115.700 0.093 0.000 2.437 175 S HA 0.766 5.236 4.470 0.001 0.000 0.305 175 S C -0.351 174.332 174.600 0.139 0.000 1.109 175 S CA -0.575 57.688 58.200 0.104 0.000 1.099 175 S CB 1.142 64.379 63.200 0.063 0.000 1.004 175 S HN 0.517 nan 8.310 nan 0.000 0.475 176 I N -0.161 120.527 120.570 0.196 0.000 3.095 176 I HA 0.723 4.893 4.170 0.001 0.000 0.310 176 I C -3.096 173.189 176.117 0.280 0.000 1.196 176 I CA -3.155 58.297 61.300 0.255 0.000 0.985 176 I CB 2.546 40.782 38.000 0.394 0.000 1.250 176 I HN 0.275 nan 8.210 nan 0.000 0.446 177 P HA 0.527 nan 4.420 nan 0.000 0.296 177 P C -0.593 176.913 177.300 0.344 0.000 1.306 177 P CA 0.044 63.292 63.100 0.247 0.000 0.818 177 P CB 1.836 33.586 31.700 0.083 0.000 0.969 178 G N 1.302 110.363 108.800 0.434 0.000 2.846 178 G HA2 0.387 4.348 3.960 0.001 0.000 0.299 178 G HA3 0.387 4.348 3.960 0.001 0.000 0.299 178 G C -1.745 173.361 174.900 0.343 0.000 1.242 178 G CA -0.292 44.996 45.100 0.313 0.000 0.800 178 G HN 0.436 nan 8.290 nan 0.000 0.538 179 D N 0.024 120.536 120.400 0.186 0.000 2.330 179 D HA 0.100 4.740 4.640 0.001 0.000 0.249 179 D C 0.691 177.059 176.300 0.114 0.000 1.306 179 D CA -0.701 53.415 54.000 0.192 0.000 0.956 179 D CB 0.638 41.510 40.800 0.120 0.000 1.261 179 D HN 0.547 nan 8.370 nan 0.000 0.544 180 W N 4.331 125.563 121.300 -0.113 0.000 2.301 180 W HA -0.154 4.506 4.660 0.001 0.000 0.325 180 W C -1.345 175.163 176.519 -0.019 0.000 1.250 180 W CA 1.293 58.536 57.345 -0.170 0.000 1.261 180 W CB -0.919 28.476 29.460 -0.110 0.000 1.157 180 W HN 0.355 nan 8.180 nan 0.000 0.473 181 P HA -0.192 nan 4.420 nan 0.000 0.218 181 P C 1.428 178.574 177.300 -0.257 0.000 1.148 181 P CA 2.376 65.274 63.100 -0.336 0.000 0.822 181 P CB -0.450 31.199 31.700 -0.085 0.000 0.784 182 K N -0.467 119.850 120.400 -0.138 0.000 2.217 182 K HA 0.042 4.362 4.320 0.001 0.000 0.202 182 K C 1.463 177.988 176.600 -0.124 0.000 1.051 182 K CA 1.167 57.394 56.287 -0.099 0.000 0.952 182 K CB -0.150 32.329 32.500 -0.035 0.000 0.736 182 K HN 0.006 nan 8.250 nan 0.000 0.453 183 A N 0.435 123.160 122.820 -0.157 0.000 2.508 183 A HA 0.097 4.417 4.320 0.001 0.000 0.257 183 A C 1.473 178.922 177.584 -0.225 0.000 1.226 183 A CA -0.352 51.611 52.037 -0.123 0.000 0.947 183 A CB 0.015 19.006 19.000 -0.014 0.000 1.079 183 A HN 0.185 nan 8.150 nan 0.000 0.531 184 K N 1.310 121.406 120.400 -0.506 0.000 1.969 184 K HA -0.190 4.131 4.320 0.001 0.000 0.216 184 K C 2.081 178.542 176.600 -0.231 0.000 1.048 184 K CA 2.242 58.069 56.287 -0.766 0.000 0.948 184 K CB -0.337 31.502 32.500 -1.102 0.000 0.726 184 K HN 0.497 nan 8.250 nan 0.000 0.442 185 S N 0.114 115.725 115.700 -0.149 0.000 2.465 185 S HA -0.139 4.331 4.470 0.001 0.000 0.241 185 S C 1.934 176.519 174.600 -0.025 0.000 1.000 185 S CA 1.172 59.358 58.200 -0.024 0.000 0.964 185 S CB -0.160 62.996 63.200 -0.073 0.000 0.763 185 S HN 0.300 nan 8.310 nan 0.000 0.512 186 R N 0.548 120.999 120.500 -0.082 0.000 2.156 186 R HA 0.482 4.822 4.340 0.001 0.000 0.207 186 R C 2.069 178.374 176.300 0.007 0.000 1.040 186 R CA 0.659 56.691 56.100 -0.114 0.000 1.013 186 R CB -0.479 29.672 30.300 -0.248 0.000 0.931 186 R HN 0.480 nan 8.270 nan 0.000 0.465 187 I N -0.587 120.012 120.570 0.048 0.000 2.163 187 I HA -0.287 3.883 4.170 0.001 0.000 0.240 187 I C 1.344 177.468 176.117 0.013 0.000 1.081 187 I CA 1.210 62.562 61.300 0.086 0.000 1.353 187 I CB -0.247 37.781 38.000 0.046 0.000 1.054 187 I HN 0.160 nan 8.210 nan 0.000 0.407 188 Y N 1.247 121.523 120.300 -0.041 0.000 2.283 188 Y HA -0.310 4.240 4.550 0.001 0.000 0.285 188 Y C 2.458 178.331 175.900 -0.044 0.000 1.176 188 Y CA 1.544 59.599 58.100 -0.076 0.000 1.229 188 Y CB -0.419 38.036 38.460 -0.008 0.000 0.975 188 Y HN 0.189 nan 8.280 nan 0.000 0.537 189 E N -1.601 118.681 120.200 0.137 0.000 2.208 189 E HA -0.154 4.196 4.350 0.001 0.000 0.193 189 E C 1.762 178.406 176.600 0.074 0.000 0.988 189 E CA 0.597 57.042 56.400 0.075 0.000 0.828 189 E CB -0.505 29.212 29.700 0.029 0.000 0.763 189 E HN 0.513 nan 8.360 nan 0.000 0.478 190 Y N 1.619 121.901 120.300 -0.030 0.000 2.079 190 Y HA -0.253 4.298 4.550 0.001 0.000 0.267 190 Y C 1.967 177.760 175.900 -0.179 0.000 1.104 190 Y CA 1.955 60.019 58.100 -0.061 0.000 1.086 190 Y CB -0.652 37.783 38.460 -0.042 0.000 0.989 190 Y HN -0.033 nan 8.280 nan 0.000 0.477 191 I N 0.453 120.880 120.570 -0.239 0.000 2.093 191 I HA -0.466 3.705 4.170 0.001 0.000 0.239 191 I C 2.321 178.097 176.117 -0.568 0.000 1.026 191 I CA 2.550 63.514 61.300 -0.560 0.000 1.295 191 I CB -1.928 35.783 38.000 -0.482 0.000 1.007 191 I HN 0.310 nan 8.210 nan 0.000 0.401 192 K N 1.044 121.289 120.400 -0.258 0.000 2.015 192 K HA -0.223 4.098 4.320 0.001 0.000 0.220 192 K C 2.371 178.899 176.600 -0.119 0.000 1.055 192 K CA 2.408 58.633 56.287 -0.103 0.000 0.951 192 K CB -0.174 32.345 32.500 0.031 0.000 0.725 192 K HN 0.335 nan 8.250 nan 0.000 0.449 193 R N -0.505 119.926 120.500 -0.114 0.000 2.235 193 R HA -0.023 4.317 4.340 0.001 0.000 0.213 193 R C 2.139 178.413 176.300 -0.043 0.000 1.059 193 R CA 1.315 57.400 56.100 -0.025 0.000 0.997 193 R CB -0.063 30.235 30.300 -0.003 0.000 0.884 193 R HN 0.332 nan 8.270 nan 0.000 0.462 194 T N 0.335 114.715 114.554 -0.290 0.000 2.904 194 T HA -0.144 4.207 4.350 0.001 0.000 0.267 194 T C 1.317 175.858 174.700 -0.264 0.000 1.059 194 T CA 0.851 62.737 62.100 -0.358 0.000 1.137 194 T CB -0.282 68.174 68.868 -0.686 0.000 0.879 194 T HN 0.235 nan 8.240 nan 0.000 0.467 195 Y N 2.022 122.039 120.300 -0.472 0.000 2.224 195 Y HA -0.046 4.505 4.550 0.001 0.000 0.289 195 Y C 1.878 177.664 175.900 -0.189 0.000 1.146 195 Y CA 0.301 58.202 58.100 -0.333 0.000 1.182 195 Y CB -0.720 37.492 38.460 -0.412 0.000 0.983 195 Y HN 0.200 nan 8.280 nan 0.000 0.524 196 I N 0.259 120.679 120.570 -0.251 0.000 2.099 196 I HA -0.303 3.868 4.170 0.001 0.000 0.239 196 I C 1.906 177.852 176.117 -0.285 0.000 1.066 196 I CA 2.087 63.209 61.300 -0.296 0.000 1.324 196 I CB -0.657 37.275 38.000 -0.114 0.000 1.037 196 I HN 0.239 nan 8.210 nan 0.000 0.401 197 I N -1.995 118.403 120.570 -0.286 0.000 3.646 197 I HA 0.034 4.204 4.170 0.001 0.000 0.301 197 I C 0.511 176.476 176.117 -0.253 0.000 1.276 197 I CA 0.884 61.998 61.300 -0.310 0.000 1.254 197 I CB -0.826 36.846 38.000 -0.547 0.000 1.020 197 I HN -0.053 nan 8.210 nan 0.000 0.473 198 T N 3.046 117.420 114.554 -0.300 0.000 3.741 198 T HA 0.304 4.655 4.350 0.001 0.000 0.242 198 T C -2.029 172.363 174.700 -0.514 0.000 1.042 198 T CA -0.364 61.430 62.100 -0.511 0.000 1.278 198 T CB 0.741 69.388 68.868 -0.368 0.000 0.994 198 T HN 0.176 nan 8.240 nan 0.000 0.594 199 P HA -0.003 nan 4.420 nan 0.000 0.242 199 P C 0.651 177.913 177.300 -0.064 0.000 1.197 199 P CA 0.306 63.282 63.100 -0.207 0.000 0.765 199 P CB -0.412 31.170 31.700 -0.196 0.000 0.936 200 Y N -1.510 118.806 120.300 0.027 0.000 2.470 200 Y HA 0.628 5.178 4.550 0.001 0.000 0.302 200 Y C 0.615 176.517 175.900 0.004 0.000 1.194 200 Y CA -1.393 56.717 58.100 0.017 0.000 1.271 200 Y CB -0.780 37.683 38.460 0.005 0.000 1.092 200 Y HN -0.085 nan 8.280 nan 0.000 0.513 201 A N 0.851 123.617 122.820 -0.090 0.000 2.435 201 A HA 0.678 4.998 4.320 0.001 0.000 0.296 201 A C -1.045 176.409 177.584 -0.218 0.000 1.147 201 A CA -0.938 50.974 52.037 -0.209 0.000 0.775 201 A CB 1.602 20.328 19.000 -0.457 0.000 1.340 201 A HN 0.373 nan 8.150 nan 0.000 0.427 202 E N 0.925 120.883 120.200 -0.403 0.000 2.255 202 E HA 0.548 4.898 4.350 0.001 0.000 0.256 202 E C -1.990 174.395 176.600 -0.358 0.000 0.887 202 E CA -0.236 55.998 56.400 -0.276 0.000 0.782 202 E CB 0.762 30.418 29.700 -0.073 0.000 1.214 202 E HN 0.441 nan 8.360 nan 0.000 0.417 203 F N 4.131 124.030 119.950 -0.086 0.000 2.450 203 F HA 0.563 5.091 4.527 0.001 0.000 0.332 203 F C 0.185 176.123 175.800 0.231 0.000 1.093 203 F CA -0.750 57.269 58.000 0.031 0.000 1.003 203 F CB 1.464 40.360 39.000 -0.174 0.000 1.151 203 F HN 0.327 nan 8.300 nan 0.000 0.474 204 I N 3.237 124.083 120.570 0.460 0.000 2.533 204 I HA 0.343 4.514 4.170 0.001 0.000 0.290 204 I C -1.490 174.889 176.117 0.437 0.000 1.056 204 I CA -0.742 60.815 61.300 0.428 0.000 1.057 204 I CB 2.294 40.484 38.000 0.317 0.000 1.240 204 I HN 0.427 nan 8.210 nan 0.000 0.423 205 F N 6.715 126.819 119.950 0.257 0.000 2.518 205 F HA 0.530 5.057 4.527 0.001 0.000 0.323 205 F C -0.836 175.037 175.800 0.122 0.000 1.129 205 F CA -0.648 57.463 58.000 0.185 0.000 0.920 205 F CB 1.496 40.633 39.000 0.228 0.000 1.160 205 F HN 0.305 nan 8.300 nan 0.000 0.440 206 K N 5.910 125.905 120.400 -0.676 0.000 2.575 206 K HA 0.249 4.569 4.320 0.001 0.000 0.236 206 K C -1.082 175.011 176.600 -0.844 0.000 0.976 206 K CA -0.710 55.227 56.287 -0.583 0.000 0.985 206 K CB 0.443 32.792 32.500 -0.253 0.000 1.198 206 K HN 0.803 nan 8.250 nan 0.000 0.464 207 D N 3.384 123.238 120.400 -0.909 0.000 2.371 207 D HA 0.089 4.730 4.640 0.001 0.000 0.242 207 D C -1.751 174.237 176.300 -0.519 0.000 1.218 207 D CA -1.741 51.786 54.000 -0.788 0.000 0.945 207 D CB 0.543 41.117 40.800 -0.377 0.000 1.137 207 D HN 0.185 nan 8.370 nan 0.000 0.464 208 P HA -0.095 nan 4.420 nan 0.000 0.222 208 P C 0.765 177.947 177.300 -0.196 0.000 1.147 208 P CA 1.172 64.039 63.100 -0.388 0.000 0.790 208 P CB 0.135 31.564 31.700 -0.453 0.000 0.780 209 E N -1.412 118.709 120.200 -0.132 0.000 2.076 209 E HA 0.085 4.435 4.350 0.001 0.000 0.190 209 E C 1.259 177.856 176.600 -0.006 0.000 0.979 209 E CA 1.000 57.410 56.400 0.018 0.000 0.807 209 E CB -0.277 29.516 29.700 0.155 0.000 0.761 209 E HN 0.224 nan 8.360 nan 0.000 0.454 210 G N 1.148 109.926 108.800 -0.038 0.000 2.174 210 G HA2 -0.152 3.809 3.960 0.001 0.000 0.140 210 G HA3 -0.152 3.809 3.960 0.001 0.000 0.140 210 G C -0.557 174.338 174.900 -0.009 0.000 1.031 210 G CA -0.591 44.488 45.100 -0.036 0.000 0.728 210 G HN 0.059 nan 8.290 nan 0.000 0.496 211 N N 0.418 119.129 118.700 0.017 0.000 2.408 211 N HA 0.532 5.273 4.740 0.001 0.000 0.257 211 N C 0.151 175.686 175.510 0.041 0.000 1.064 211 N CA -0.062 53.034 53.050 0.076 0.000 0.952 211 N CB 1.662 40.273 38.487 0.207 0.000 1.093 211 N HN 0.085 nan 8.380 nan 0.000 0.490 212 V N 2.208 122.149 119.914 0.044 0.000 2.539 212 V HA 0.509 4.629 4.120 0.001 0.000 0.292 212 V C -0.015 176.141 176.094 0.103 0.000 1.045 212 V CA -0.233 62.094 62.300 0.045 0.000 0.945 212 V CB 1.694 33.528 31.823 0.018 0.000 0.993 212 V HN 0.666 nan 8.190 nan 0.000 0.464 213 T N 4.163 118.806 114.554 0.149 0.000 2.921 213 T HA 0.475 4.825 4.350 0.001 0.000 0.297 213 T C -1.421 173.251 174.700 -0.046 0.000 1.013 213 T CA -0.403 61.714 62.100 0.029 0.000 0.990 213 T CB 1.207 70.139 68.868 0.106 0.000 1.023 213 T HN 0.557 nan 8.240 nan 0.000 0.447 214 Y N 3.226 123.319 120.300 -0.345 0.000 2.338 214 Y HA 0.584 5.134 4.550 0.001 0.000 0.333 214 Y C -1.818 173.869 175.900 -0.355 0.000 0.968 214 Y CA -1.431 56.543 58.100 -0.210 0.000 1.123 214 Y CB 1.015 39.435 38.460 -0.066 0.000 1.165 214 Y HN 0.705 nan 8.280 nan 0.000 0.452 215 Y N 7.763 127.674 120.300 -0.648 0.000 2.334 215 Y HA 0.556 5.107 4.550 0.001 0.000 0.336 215 Y C -2.543 172.798 175.900 -0.933 0.000 0.960 215 Y CA -2.780 54.812 58.100 -0.848 0.000 1.164 215 Y CB 1.212 38.849 38.460 -1.371 0.000 1.155 215 Y HN 0.449 nan 8.280 nan 0.000 0.478 216 P HA 0.237 nan 4.420 nan 0.000 0.290 216 P C -0.726 176.606 177.300 0.052 0.000 1.275 216 P CA -0.888 62.022 63.100 -0.317 0.000 0.841 216 P CB 1.571 33.245 31.700 -0.043 0.000 1.042 217 R N 2.416 122.951 120.500 0.059 0.000 2.484 217 R HA 0.116 4.456 4.340 0.001 0.000 0.293 217 R C 0.751 177.116 176.300 0.108 0.000 1.023 217 R CA 0.122 56.285 56.100 0.104 0.000 1.037 217 R CB -0.262 30.086 30.300 0.080 0.000 0.951 217 R HN 0.524 nan 8.270 nan 0.000 0.418 218 L N 2.888 124.171 121.223 0.099 0.000 2.640 218 L HA 0.165 4.506 4.340 0.001 0.000 0.230 218 L C 1.009 177.911 176.870 0.054 0.000 1.123 218 L CA 0.114 54.995 54.840 0.067 0.000 0.900 218 L CB 0.514 42.592 42.059 0.031 0.000 1.146 218 L HN 0.729 nan 8.230 nan 0.000 0.484 219 T N -0.544 114.051 114.554 0.069 0.000 2.651 219 T HA 0.245 4.596 4.350 0.001 0.000 0.279 219 T C -1.280 173.472 174.700 0.086 0.000 1.447 219 T CA 0.007 62.147 62.100 0.067 0.000 1.056 219 T CB 0.808 69.711 68.868 0.057 0.000 1.904 219 T HN 0.242 nan 8.240 nan 0.000 0.437 220 N N -0.001 118.746 118.700 0.078 0.000 2.425 220 N HA 0.108 4.849 4.740 0.001 0.000 0.237 220 N C -0.871 174.655 175.510 0.026 0.000 1.406 220 N CA -0.507 52.588 53.050 0.076 0.000 1.198 220 N CB -0.053 38.468 38.487 0.058 0.000 1.331 220 N HN 0.388 nan 8.380 nan 0.000 0.550 221 K N 2.300 122.715 120.400 0.026 0.000 2.111 221 K HA 0.217 4.537 4.320 0.001 0.000 0.249 221 K C -0.440 176.098 176.600 -0.104 0.000 1.157 221 K CA -0.322 55.952 56.287 -0.022 0.000 1.048 221 K CB -0.415 32.083 32.500 -0.004 0.000 1.498 221 K HN 0.431 nan 8.250 nan 0.000 0.344 222 I N 4.551 124.993 120.570 -0.213 0.000 2.556 222 I HA 0.113 4.283 4.170 0.001 0.000 0.284 222 I C -1.648 174.269 176.117 -0.333 0.000 1.114 222 I CA -1.931 59.066 61.300 -0.505 0.000 1.418 222 I CB -0.039 37.687 38.000 -0.458 0.000 1.394 222 I HN 0.326 nan 8.210 nan 0.000 0.552 223 P HA 0.105 nan 4.420 nan 0.000 0.275 223 P C -0.644 176.573 177.300 -0.139 0.000 1.270 223 P CA -0.731 62.267 63.100 -0.170 0.000 0.791 223 P CB 0.463 32.097 31.700 -0.110 0.000 1.089 224 K N 1.316 121.662 120.400 -0.089 0.000 2.350 224 K HA 0.187 4.507 4.320 0.001 0.000 0.279 224 K C -1.923 174.633 176.600 -0.075 0.000 1.027 224 K CA -1.355 54.886 56.287 -0.077 0.000 0.969 224 K CB -0.261 32.205 32.500 -0.056 0.000 0.954 224 K HN 0.333 nan 8.250 nan 0.000 0.474 225 P HA 0.218 nan 4.420 nan 0.000 0.277 225 P C -2.719 174.543 177.300 -0.063 0.000 1.271 225 P CA -1.387 61.665 63.100 -0.080 0.000 0.795 225 P CB 0.115 31.748 31.700 -0.112 0.000 1.101 226 P HA 0.281 nan 4.420 nan 0.000 0.282 226 P C -0.834 176.432 177.300 -0.056 0.000 1.249 226 P CA -0.179 62.894 63.100 -0.044 0.000 0.806 226 P CB 0.688 32.371 31.700 -0.028 0.000 0.984 227 Q N 0.701 120.474 119.800 -0.045 0.000 2.316 227 Q HA 0.253 4.594 4.340 0.001 0.000 0.264 227 Q C -0.388 175.585 176.000 -0.044 0.000 0.987 227 Q CA -0.577 55.198 55.803 -0.046 0.000 0.852 227 Q CB 1.257 29.972 28.738 -0.038 0.000 1.287 227 Q HN 0.380 nan 8.270 nan 0.000 0.448 228 E N 1.372 121.545 120.200 -0.046 0.000 2.398 228 E HA 0.389 4.740 4.350 0.001 0.000 0.263 228 E C -1.365 175.205 176.600 -0.051 0.000 1.046 228 E CA -0.236 56.133 56.400 -0.051 0.000 0.908 228 E CB 0.910 30.581 29.700 -0.048 0.000 0.963 228 E HN 0.423 nan 8.360 nan 0.000 0.431 229 V N 3.409 123.285 119.914 -0.064 0.000 3.147 229 V HA 0.223 4.344 4.120 0.001 0.000 0.299 229 V C -1.294 174.757 176.094 -0.072 0.000 1.302 229 V CA -0.944 61.322 62.300 -0.056 0.000 1.015 229 V CB 2.198 33.998 31.823 -0.040 0.000 1.086 229 V HN 0.682 nan 8.190 nan 0.000 0.437 230 K N 5.473 125.839 120.400 -0.058 0.000 2.436 230 K HA 0.243 4.564 4.320 0.001 0.000 0.275 230 K C -2.405 174.174 176.600 -0.035 0.000 0.999 230 K CA -1.097 55.145 56.287 -0.076 0.000 0.980 230 K CB 0.260 32.713 32.500 -0.079 0.000 0.919 230 K HN 0.486 nan 8.250 nan 0.000 0.484 231 P HA -0.117 nan 4.420 nan 0.000 0.266 231 P C -0.679 176.783 177.300 0.270 0.000 1.193 231 P CA 0.501 63.671 63.100 0.117 0.000 0.770 231 P CB 0.455 32.258 31.700 0.171 0.000 0.836 232 H N 3.902 123.110 119.070 0.229 0.000 2.504 232 H HA 0.203 4.760 4.556 0.001 0.000 0.322 232 H C -1.661 173.792 175.328 0.207 0.000 1.055 232 H CA -2.123 54.042 56.048 0.196 0.000 1.231 232 H CB 1.229 31.048 29.762 0.095 0.000 1.417 232 H HN 0.133 nan 8.280 nan 0.000 0.472 233 P HA -0.289 nan 4.420 nan 0.000 0.221 233 P C 1.219 178.602 177.300 0.139 0.000 1.160 233 P CA 1.673 64.740 63.100 -0.055 0.000 0.933 233 P CB -0.253 30.961 31.700 -0.811 0.000 0.793 234 Y N -0.004 120.242 120.300 -0.091 0.000 2.483 234 Y HA -0.001 4.550 4.550 0.001 0.000 0.291 234 Y C 1.736 177.659 175.900 0.039 0.000 1.143 234 Y CA 1.540 59.586 58.100 -0.089 0.000 1.289 234 Y CB -0.642 37.707 38.460 -0.185 0.000 0.983 234 Y HN -0.115 nan 8.280 nan 0.000 0.556 235 G N 0.304 109.172 108.800 0.114 0.000 4.044 235 G HA2 0.433 4.394 3.960 0.001 0.000 0.297 235 G HA3 0.433 4.394 3.960 0.001 0.000 0.297 235 G C -1.107 173.788 174.900 -0.009 0.000 1.101 235 G CA 0.394 45.511 45.100 0.028 0.000 0.884 235 G HN 0.239 nan 8.290 nan 0.000 0.538 236 V N -1.879 118.039 119.914 0.007 0.000 3.007 236 V HA 0.917 5.038 4.120 0.001 0.000 0.311 236 V C -1.102 174.946 176.094 -0.078 0.000 1.120 236 V CA -1.138 61.143 62.300 -0.032 0.000 0.980 236 V CB 2.134 34.034 31.823 0.128 0.000 1.033 236 V HN 0.242 nan 8.190 nan 0.000 0.429 237 D N 0.660 121.001 120.400 -0.097 0.000 2.798 237 D HA 0.508 5.148 4.640 0.001 0.000 0.308 237 D C 0.899 177.148 176.300 -0.084 0.000 1.187 237 D CA -0.842 53.093 54.000 -0.109 0.000 1.033 237 D CB 1.036 41.771 40.800 -0.108 0.000 1.445 237 D HN 0.381 nan 8.370 nan 0.000 0.550 238 R N 0.312 120.765 120.500 -0.079 0.000 2.206 238 R HA -0.295 4.046 4.340 0.001 0.000 0.240 238 R C 1.747 178.025 176.300 -0.036 0.000 1.117 238 R CA 2.569 58.635 56.100 -0.057 0.000 0.915 238 R CB -0.893 29.376 30.300 -0.052 0.000 0.888 238 R HN 0.619 nan 8.270 nan 0.000 0.432 239 E N 0.260 120.438 120.200 -0.037 0.000 2.086 239 E HA -0.268 4.082 4.350 0.001 0.000 0.205 239 E C 2.067 178.667 176.600 -0.000 0.000 1.027 239 E CA 1.988 58.374 56.400 -0.023 0.000 0.830 239 E CB -0.139 29.542 29.700 -0.031 0.000 0.751 239 E HN 0.361 nan 8.360 nan 0.000 0.456 240 E N 0.545 120.748 120.200 0.004 0.000 2.006 240 E HA -0.155 4.195 4.350 0.001 0.000 0.192 240 E C 2.039 178.687 176.600 0.080 0.000 0.993 240 E CA 0.667 57.096 56.400 0.049 0.000 0.808 240 E CB -0.348 29.387 29.700 0.058 0.000 0.764 240 E HN 0.097 nan 8.360 nan 0.000 0.449 241 I N 1.498 122.122 120.570 0.090 0.000 2.161 241 I HA -0.414 3.756 4.170 0.001 0.000 0.246 241 I C 2.023 178.213 176.117 0.123 0.000 1.048 241 I CA 1.663 63.057 61.300 0.156 0.000 1.314 241 I CB -0.368 37.691 38.000 0.097 0.000 1.014 241 I HN 0.087 nan 8.210 nan 0.000 0.418 242 K N 0.018 120.449 120.400 0.052 0.000 2.044 242 K HA -0.198 4.123 4.320 0.001 0.000 0.210 242 K C 2.032 178.650 176.600 0.031 0.000 1.049 242 K CA 2.243 58.544 56.287 0.022 0.000 0.927 242 K CB -0.435 32.067 32.500 0.003 0.000 0.713 242 K HN 0.563 nan 8.250 nan 0.000 0.443 243 I N -1.649 118.948 120.570 0.045 0.000 2.928 243 I HA -0.108 4.063 4.170 0.001 0.000 0.266 243 I C 1.670 177.822 176.117 0.058 0.000 1.234 243 I CA 0.818 62.145 61.300 0.045 0.000 1.483 243 I CB -0.224 37.804 38.000 0.047 0.000 1.097 243 I HN 0.018 nan 8.210 nan 0.000 0.455 244 L N 0.986 122.261 121.223 0.087 0.000 2.141 244 L HA -0.081 4.259 4.340 0.001 0.000 0.209 244 L C 2.543 179.478 176.870 0.109 0.000 1.094 244 L CA 1.307 56.208 54.840 0.102 0.000 0.763 244 L CB -0.300 41.849 42.059 0.149 0.000 0.908 244 L HN 0.285 nan 8.230 nan 0.000 0.437 245 I N -0.687 119.924 120.570 0.068 0.000 2.296 245 I HA -0.225 3.946 4.170 0.001 0.000 0.242 245 I C 1.851 177.959 176.117 -0.015 0.000 1.087 245 I CA 1.259 62.536 61.300 -0.039 0.000 1.393 245 I CB -0.274 37.642 38.000 -0.141 0.000 1.093 245 I HN 0.256 nan 8.210 nan 0.000 0.421 246 N N 0.822 119.521 118.700 -0.002 0.000 2.515 246 N HA -0.075 4.666 4.740 0.001 0.000 0.191 246 N C 1.063 176.586 175.510 0.021 0.000 1.182 246 N CA 0.090 53.143 53.050 0.005 0.000 0.879 246 N CB -0.054 38.434 38.487 0.002 0.000 0.984 246 N HN 0.320 nan 8.380 nan 0.000 0.453 247 N N -0.323 118.395 118.700 0.031 0.000 2.203 247 N HA 0.149 4.889 4.740 0.001 0.000 0.207 247 N C -0.258 175.282 175.510 0.050 0.000 1.130 247 N CA -0.277 52.795 53.050 0.037 0.000 0.861 247 N CB 0.575 39.084 38.487 0.036 0.000 1.005 247 N HN 0.084 nan 8.380 nan 0.000 0.507 248 L N 0.302 121.563 121.223 0.063 0.000 2.567 248 L HA 0.282 4.623 4.340 0.001 0.000 0.238 248 L C 1.120 178.054 176.870 0.107 0.000 1.168 248 L CA -0.174 54.734 54.840 0.113 0.000 0.817 248 L CB 0.768 42.924 42.059 0.161 0.000 1.409 248 L HN -0.046 nan 8.230 nan 0.000 0.502 249 K N -0.925 119.561 120.400 0.144 0.000 2.511 249 K HA 0.157 4.477 4.320 0.001 0.000 0.206 249 K C 0.137 176.767 176.600 0.051 0.000 1.333 249 K CA -0.128 56.209 56.287 0.083 0.000 0.957 249 K CB 0.974 33.517 32.500 0.071 0.000 1.172 249 K HN 0.493 nan 8.250 nan 0.000 0.547 250 R N 0.090 120.622 120.500 0.054 0.000 3.151 250 R HA 0.324 4.665 4.340 0.001 0.000 0.231 250 R C -1.350 174.938 176.300 -0.019 0.000 1.511 250 R CA -0.725 55.347 56.100 -0.045 0.000 1.047 250 R CB 0.440 30.630 30.300 -0.185 0.000 1.565 250 R HN -0.297 nan 8.270 nan 0.000 0.513 251 D N 1.156 121.509 120.400 -0.077 0.000 2.564 251 D HA 0.211 4.851 4.640 0.001 0.000 0.226 251 D C -0.987 175.296 176.300 -0.028 0.000 1.149 251 D CA -0.105 53.882 54.000 -0.023 0.000 0.994 251 D CB -0.363 40.423 40.800 -0.024 0.000 1.029 251 D HN 0.246 nan 8.370 nan 0.000 0.517 252 Y N 0.563 120.876 120.300 0.021 0.000 2.480 252 Y HA 0.105 4.655 4.550 0.001 0.000 0.338 252 Y C 1.764 177.687 175.900 0.038 0.000 1.220 252 Y CA 0.101 58.233 58.100 0.053 0.000 1.430 252 Y CB 0.661 39.186 38.460 0.108 0.000 1.311 252 Y HN 0.040 nan 8.280 nan 0.000 0.575 253 T N 1.514 116.204 114.554 0.226 0.000 2.810 253 T HA 0.208 4.558 4.350 0.001 0.000 0.277 253 T C 1.417 176.241 174.700 0.207 0.000 0.973 253 T CA -0.492 61.702 62.100 0.157 0.000 0.949 253 T CB 0.423 69.363 68.868 0.120 0.000 1.075 253 T HN 0.654 nan 8.240 nan 0.000 0.537 254 I N 0.729 121.395 120.570 0.160 0.000 2.286 254 I HA -0.080 4.090 4.170 0.001 0.000 0.248 254 I C 2.492 178.780 176.117 0.286 0.000 1.115 254 I CA 1.246 62.681 61.300 0.224 0.000 1.392 254 I CB -0.435 37.659 38.000 0.156 0.000 1.065 254 I HN 0.685 nan 8.210 nan 0.000 0.418 255 K N 1.738 122.258 120.400 0.200 0.000 1.970 255 K HA -0.248 4.073 4.320 0.001 0.000 0.225 255 K C 1.781 178.503 176.600 0.205 0.000 1.045 255 K CA 2.011 58.400 56.287 0.170 0.000 1.002 255 K CB -0.545 32.029 32.500 0.122 0.000 0.743 255 K HN 0.214 nan 8.250 nan 0.000 0.445 256 E N -0.798 119.535 120.200 0.221 0.000 2.149 256 E HA -0.290 4.061 4.350 0.001 0.000 0.215 256 E C 1.992 178.736 176.600 0.239 0.000 1.055 256 E CA 1.986 58.541 56.400 0.259 0.000 0.870 256 E CB -0.494 29.455 29.700 0.415 0.000 0.764 256 E HN 0.417 nan 8.360 nan 0.000 0.463 257 F N 1.007 121.029 119.950 0.120 0.000 2.161 257 F HA -0.135 4.393 4.527 0.001 0.000 0.300 257 F C 1.943 177.876 175.800 0.221 0.000 1.089 257 F CA 1.205 59.232 58.000 0.045 0.000 1.282 257 F CB -0.043 38.994 39.000 0.062 0.000 1.010 257 F HN -0.078 nan 8.300 nan 0.000 0.485 258 L N -0.834 120.497 121.223 0.180 0.000 2.552 258 L HA -0.062 4.278 4.340 0.001 0.000 0.227 258 L C 1.459 178.429 176.870 0.167 0.000 1.146 258 L CA 0.026 54.961 54.840 0.159 0.000 0.858 258 L CB -0.094 42.059 42.059 0.158 0.000 0.969 258 L HN 0.100 nan 8.230 nan 0.000 0.451 259 V N -1.805 118.182 119.914 0.121 0.000 2.950 259 V HA 0.043 4.163 4.120 0.001 0.000 0.231 259 V C 1.067 177.193 176.094 0.055 0.000 1.205 259 V CA 0.366 62.718 62.300 0.088 0.000 1.239 259 V CB -0.066 31.798 31.823 0.068 0.000 1.050 259 V HN 0.302 nan 8.190 nan 0.000 0.498 260 N N 1.010 119.723 118.700 0.022 0.000 2.413 260 N HA 0.048 4.788 4.740 0.001 0.000 0.207 260 N C 0.887 176.315 175.510 -0.136 0.000 1.206 260 N CA 0.370 53.411 53.050 -0.015 0.000 0.832 260 N CB 0.108 38.629 38.487 0.057 0.000 1.037 260 N HN 0.489 nan 8.380 nan 0.000 0.467 261 E N -0.858 119.200 120.200 -0.237 0.000 2.633 261 E HA 0.193 4.543 4.350 0.001 0.000 0.222 261 E C -0.573 175.569 176.600 -0.763 0.000 0.899 261 E CA 0.123 56.188 56.400 -0.558 0.000 1.292 261 E CB 0.739 29.899 29.700 -0.899 0.000 1.257 261 E HN 0.147 nan 8.360 nan 0.000 0.626 262 F N 0.920 120.790 119.950 -0.133 0.000 2.588 262 F HA 0.374 4.901 4.527 0.001 0.000 0.314 262 F C 0.488 176.240 175.800 -0.079 0.000 1.069 262 F CA -0.989 56.958 58.000 -0.088 0.000 0.931 262 F CB 1.248 40.206 39.000 -0.070 0.000 1.260 262 F HN -0.381 nan 8.300 nan 0.000 0.465 263 Q N 0.654 120.521 119.800 0.111 0.000 2.289 263 Q HA 0.308 4.649 4.340 0.001 0.000 0.273 263 Q C 0.231 176.224 176.000 -0.012 0.000 1.029 263 Q CA 0.541 56.371 55.803 0.045 0.000 0.896 263 Q CB 0.747 29.544 28.738 0.097 0.000 1.182 263 Q HN 0.782 nan 8.270 nan 0.000 0.385 264 S N 2.582 118.298 115.700 0.026 0.000 3.286 264 S HA -0.072 4.398 4.470 0.001 0.000 0.272 264 S C -0.596 173.979 174.600 -0.041 0.000 1.318 264 S CA -0.144 58.071 58.200 0.024 0.000 0.794 264 S CB -0.932 62.334 63.200 0.112 0.000 1.023 264 S HN 0.646 nan 8.310 nan 0.000 0.706 265 I N 1.843 122.395 120.570 -0.031 0.000 2.796 265 I HA 0.413 4.583 4.170 0.001 0.000 0.279 265 I C 0.964 177.055 176.117 -0.043 0.000 1.289 265 I CA -0.449 60.812 61.300 -0.065 0.000 1.021 265 I CB 0.672 38.650 38.000 -0.037 0.000 1.414 265 I HN 0.308 nan 8.210 nan 0.000 0.562 266 G N 1.754 110.518 108.800 -0.060 0.000 2.621 266 G HA2 0.039 4.000 3.960 0.001 0.000 0.271 266 G HA3 0.039 4.000 3.960 0.001 0.000 0.271 266 G C 0.610 175.488 174.900 -0.036 0.000 1.236 266 G CA 0.055 45.133 45.100 -0.038 0.000 0.958 266 G HN 0.579 nan 8.290 nan 0.000 0.512 267 D N -1.016 119.372 120.400 -0.020 0.000 2.137 267 D HA -0.233 4.407 4.640 0.001 0.000 0.189 267 D C 2.657 178.941 176.300 -0.026 0.000 0.998 267 D CA 3.146 57.138 54.000 -0.013 0.000 0.839 267 D CB -0.344 40.452 40.800 -0.007 0.000 0.962 267 D HN 0.401 nan 8.370 nan 0.000 0.446 268 T N -3.420 111.113 114.554 -0.036 0.000 2.942 268 T HA -0.063 4.288 4.350 0.001 0.000 0.265 268 T C 2.012 176.669 174.700 -0.071 0.000 1.062 268 T CA 1.613 63.686 62.100 -0.044 0.000 1.139 268 T CB -0.971 67.872 68.868 -0.042 0.000 0.883 268 T HN 0.086 nan 8.240 nan 0.000 0.468 269 T N 2.095 116.594 114.554 -0.093 0.000 2.803 269 T HA 0.081 4.432 4.350 0.001 0.000 0.269 269 T C 2.366 176.966 174.700 -0.166 0.000 1.052 269 T CA 1.217 63.226 62.100 -0.151 0.000 1.136 269 T CB -0.577 68.187 68.868 -0.172 0.000 0.864 269 T HN 0.609 nan 8.240 nan 0.000 0.467 270 A N 1.736 124.491 122.820 -0.108 0.000 1.861 270 A HA 0.026 4.346 4.320 0.001 0.000 0.212 270 A C 2.033 179.588 177.584 -0.049 0.000 1.199 270 A CA 1.194 53.181 52.037 -0.083 0.000 0.613 270 A CB -0.765 18.215 19.000 -0.034 0.000 0.846 270 A HN 0.322 nan 8.150 nan 0.000 0.446 271 D N 0.149 120.531 120.400 -0.030 0.000 2.191 271 D HA -0.187 4.453 4.640 0.001 0.000 0.195 271 D C 1.802 178.092 176.300 -0.017 0.000 1.003 271 D CA 1.586 55.579 54.000 -0.012 0.000 0.867 271 D CB -0.077 40.716 40.800 -0.011 0.000 0.926 271 D HN 0.458 nan 8.370 nan 0.000 0.450 272 K N -0.182 120.193 120.400 -0.041 0.000 2.288 272 K HA -0.025 4.296 4.320 0.001 0.000 0.201 272 K C 1.779 178.360 176.600 -0.031 0.000 1.048 272 K CA 0.358 56.621 56.287 -0.040 0.000 0.956 272 K CB 0.213 32.676 32.500 -0.062 0.000 0.746 272 K HN 0.258 nan 8.250 nan 0.000 0.461 273 I N 1.016 121.563 120.570 -0.037 0.000 2.439 273 I HA -0.194 3.976 4.170 0.001 0.000 0.251 273 I C 2.066 178.207 176.117 0.041 0.000 1.139 273 I CA 1.220 62.519 61.300 -0.003 0.000 1.438 273 I CB -0.734 37.257 38.000 -0.015 0.000 1.085 273 I HN 0.132 nan 8.210 nan 0.000 0.427 274 L N 0.340 121.584 121.223 0.036 0.000 2.291 274 L HA -0.137 4.203 4.340 0.001 0.000 0.214 274 L C 2.456 179.347 176.870 0.034 0.000 1.120 274 L CA 0.756 55.624 54.840 0.047 0.000 0.799 274 L CB -0.369 41.718 42.059 0.046 0.000 0.925 274 L HN 0.163 nan 8.230 nan 0.000 0.446 275 E N 0.363 120.576 120.200 0.021 0.000 2.107 275 E HA -0.144 4.206 4.350 0.001 0.000 0.191 275 E C 2.112 178.725 176.600 0.021 0.000 0.982 275 E CA 0.902 57.311 56.400 0.015 0.000 0.809 275 E CB 0.073 29.776 29.700 0.004 0.000 0.756 275 E HN 0.322 nan 8.360 nan 0.000 0.459 276 L N -0.070 121.169 121.223 0.025 0.000 1.938 276 L HA -0.088 4.252 4.340 0.001 0.000 0.212 276 L C 2.442 179.337 176.870 0.042 0.000 1.085 276 L CA 1.118 55.979 54.840 0.034 0.000 0.760 276 L CB -0.826 41.258 42.059 0.043 0.000 0.888 276 L HN 0.229 nan 8.230 nan 0.000 0.433 277 A N -0.046 122.809 122.820 0.059 0.000 2.148 277 A HA -0.091 4.230 4.320 0.001 0.000 0.222 277 A C 1.390 179.000 177.584 0.043 0.000 1.161 277 A CA 1.102 53.174 52.037 0.058 0.000 0.662 277 A CB -1.268 17.780 19.000 0.079 0.000 0.799 277 A HN 0.785 nan 8.150 nan 0.000 0.466 278 G N -1.205 107.618 108.800 0.038 0.000 2.415 278 G HA2 -0.128 3.833 3.960 0.001 0.000 0.283 278 G HA3 -0.128 3.833 3.960 0.001 0.000 0.283 278 G C -0.433 174.485 174.900 0.031 0.000 1.014 278 G CA 0.411 45.529 45.100 0.030 0.000 1.323 278 G HN 0.700 nan 8.290 nan 0.000 0.502 279 L N 0.187 121.432 121.223 0.037 0.000 2.401 279 L HA 0.519 4.859 4.340 0.001 0.000 0.266 279 L C 0.684 177.577 176.870 0.038 0.000 0.991 279 L CA -1.282 53.581 54.840 0.039 0.000 0.818 279 L CB 1.947 44.038 42.059 0.052 0.000 1.321 279 L HN 0.180 nan 8.230 nan 0.000 0.413 280 K N 2.516 122.936 120.400 0.033 0.000 2.436 280 K HA 0.084 4.404 4.320 0.001 0.000 0.275 280 K C -1.581 175.045 176.600 0.044 0.000 0.999 280 K CA -1.065 55.242 56.287 0.033 0.000 0.980 280 K CB 0.792 33.308 32.500 0.027 0.000 0.919 280 K HN 0.352 nan 8.250 nan 0.000 0.484 281 P HA -0.036 nan 4.420 nan 0.000 0.220 281 P C -0.222 177.114 177.300 0.061 0.000 1.154 281 P CA 0.948 64.082 63.100 0.056 0.000 0.830 281 P CB 0.301 32.029 31.700 0.046 0.000 0.803 282 N N 0.889 119.617 118.700 0.047 0.000 3.250 282 N HA 0.119 4.860 4.740 0.001 0.000 0.307 282 N C -0.132 175.402 175.510 0.040 0.000 1.355 282 N CA 0.200 53.278 53.050 0.046 0.000 1.192 282 N CB -0.056 38.452 38.487 0.035 0.000 1.478 282 N HN 0.265 nan 8.380 nan 0.000 0.543 283 K N 1.211 121.638 120.400 0.046 0.000 2.270 283 K HA 0.199 4.519 4.320 0.001 0.000 0.255 283 K C -0.050 176.571 176.600 0.033 0.000 0.936 283 K CA -0.833 55.474 56.287 0.033 0.000 0.809 283 K CB 1.388 33.905 32.500 0.028 0.000 1.131 283 K HN 0.014 nan 8.250 nan 0.000 0.427 284 K N 2.679 123.091 120.400 0.020 0.000 2.561 284 K HA -0.070 4.250 4.320 0.001 0.000 0.280 284 K C 0.726 177.321 176.600 -0.008 0.000 0.975 284 K CA 0.011 56.306 56.287 0.013 0.000 1.024 284 K CB 0.671 33.173 32.500 0.003 0.000 0.883 284 K HN 0.392 nan 8.250 nan 0.000 0.496 285 V N 2.651 122.550 119.914 -0.024 0.000 2.379 285 V HA -0.204 3.916 4.120 0.001 0.000 0.243 285 V C 2.388 178.412 176.094 -0.117 0.000 1.035 285 V CA 1.863 64.097 62.300 -0.111 0.000 1.035 285 V CB -0.457 31.245 31.823 -0.202 0.000 0.673 285 V HN 0.995 nan 8.190 nan 0.000 0.457 286 K N 0.059 120.415 120.400 -0.073 0.000 2.520 286 K HA -0.153 4.168 4.320 0.001 0.000 0.197 286 K C 0.785 177.356 176.600 -0.049 0.000 1.043 286 K CA 1.876 58.127 56.287 -0.060 0.000 0.944 286 K CB -0.584 31.897 32.500 -0.031 0.000 0.770 286 K HN 0.536 nan 8.250 nan 0.000 0.480 287 N N 1.356 120.029 118.700 -0.044 0.000 2.839 287 N HA 0.177 4.917 4.740 0.001 0.000 0.314 287 N C -1.241 174.250 175.510 -0.032 0.000 1.449 287 N CA -0.191 52.841 53.050 -0.030 0.000 1.050 287 N CB 0.424 38.901 38.487 -0.018 0.000 1.364 287 N HN 0.151 nan 8.380 nan 0.000 0.512 288 L N 1.294 122.491 121.223 -0.044 0.000 2.319 288 L HA 0.296 4.636 4.340 0.001 0.000 0.281 288 L C 1.118 177.969 176.870 -0.031 0.000 1.005 288 L CA -0.701 54.115 54.840 -0.039 0.000 0.828 288 L CB 1.508 43.532 42.059 -0.058 0.000 1.227 288 L HN 0.170 nan 8.230 nan 0.000 0.415 289 T N -1.829 112.712 114.554 -0.021 0.000 2.701 289 T HA 0.055 4.405 4.350 0.001 0.000 0.303 289 T C 1.037 175.725 174.700 -0.020 0.000 1.030 289 T CA -0.403 61.686 62.100 -0.018 0.000 1.010 289 T CB 1.126 69.986 68.868 -0.013 0.000 1.007 289 T HN 0.543 nan 8.240 nan 0.000 0.532 290 E N 0.008 120.197 120.200 -0.019 0.000 2.150 290 E HA -0.130 4.221 4.350 0.001 0.000 0.193 290 E C 1.941 178.529 176.600 -0.020 0.000 0.985 290 E CA 1.049 57.436 56.400 -0.021 0.000 0.814 290 E CB -0.046 29.642 29.700 -0.019 0.000 0.752 290 E HN 0.853 nan 8.360 nan 0.000 0.466 291 E N 1.151 121.341 120.200 -0.016 0.000 2.102 291 E HA -0.116 4.234 4.350 0.001 0.000 0.190 291 E C 1.621 178.214 176.600 -0.012 0.000 0.971 291 E CA 0.384 56.776 56.400 -0.014 0.000 0.821 291 E CB 0.133 29.827 29.700 -0.010 0.000 0.777 291 E HN 0.235 nan 8.360 nan 0.000 0.460 292 E N 0.873 121.067 120.200 -0.010 0.000 2.086 292 E HA -0.216 4.135 4.350 0.001 0.000 0.200 292 E C 2.309 178.903 176.600 -0.010 0.000 1.012 292 E CA 1.747 58.144 56.400 -0.005 0.000 0.812 292 E CB -0.249 29.449 29.700 -0.003 0.000 0.743 292 E HN 0.343 nan 8.360 nan 0.000 0.453 293 I N 0.902 121.460 120.570 -0.020 0.000 2.087 293 I HA -0.352 3.818 4.170 0.001 0.000 0.240 293 I C 2.547 178.634 176.117 -0.049 0.000 1.054 293 I CA 1.658 62.938 61.300 -0.034 0.000 1.311 293 I CB -0.830 37.147 38.000 -0.037 0.000 1.024 293 I HN 0.135 nan 8.210 nan 0.000 0.402 294 T N 0.167 114.696 114.554 -0.041 0.000 2.665 294 T HA -0.277 4.073 4.350 0.001 0.000 0.268 294 T C 1.967 176.650 174.700 -0.028 0.000 1.035 294 T CA 1.624 63.699 62.100 -0.042 0.000 1.151 294 T CB -0.446 68.404 68.868 -0.030 0.000 0.862 294 T HN 0.292 nan 8.240 nan 0.000 0.438 295 R N 0.344 120.837 120.500 -0.011 0.000 2.261 295 R HA -0.092 4.248 4.340 0.001 0.000 0.236 295 R C 2.173 178.485 176.300 0.021 0.000 1.141 295 R CA 0.865 56.969 56.100 0.007 0.000 1.001 295 R CB -0.287 30.019 30.300 0.011 0.000 0.866 295 R HN 0.323 nan 8.270 nan 0.000 0.468 296 L N -0.674 120.549 121.223 0.000 0.000 2.130 296 L HA -0.019 4.321 4.340 0.001 0.000 0.200 296 L C 1.999 178.856 176.870 -0.020 0.000 1.075 296 L CA 1.235 56.082 54.840 0.011 0.000 0.768 296 L CB -0.651 41.385 42.059 -0.038 0.000 0.933 296 L HN -0.070 nan 8.230 nan 0.000 0.451 297 V N -0.011 119.816 119.914 -0.145 0.000 2.688 297 V HA -0.277 3.844 4.120 0.001 0.000 0.256 297 V C 2.378 178.470 176.094 -0.003 0.000 1.084 297 V CA 1.924 64.115 62.300 -0.182 0.000 1.103 297 V CB -0.347 31.366 31.823 -0.184 0.000 0.688 297 V HN 0.585 nan 8.190 nan 0.000 0.480 298 E N -0.074 120.141 120.200 0.024 0.000 2.006 298 E HA -0.195 4.155 4.350 0.001 0.000 0.192 298 E C 2.255 178.923 176.600 0.113 0.000 0.993 298 E CA 1.975 58.406 56.400 0.052 0.000 0.808 298 E CB -0.373 29.349 29.700 0.036 0.000 0.764 298 E HN 0.830 nan 8.360 nan 0.000 0.449 299 T N -0.614 114.025 114.554 0.142 0.000 2.849 299 T HA -0.171 4.180 4.350 0.001 0.000 0.270 299 T C 1.712 176.559 174.700 0.245 0.000 1.066 299 T CA 0.797 62.999 62.100 0.169 0.000 1.130 299 T CB -0.439 68.519 68.868 0.151 0.000 0.864 299 T HN -0.032 nan 8.240 nan 0.000 0.481 300 F N 2.204 122.175 119.950 0.034 0.000 2.046 300 F HA 0.072 4.599 4.527 0.001 0.000 0.297 300 F C 2.600 178.424 175.800 0.041 0.000 1.123 300 F CA 1.187 59.202 58.000 0.025 0.000 1.199 300 F CB -0.441 38.517 39.000 -0.070 0.000 0.972 300 F HN 0.109 nan 8.300 nan 0.000 0.474 301 K N -0.270 120.253 120.400 0.205 0.000 2.152 301 K HA -0.207 4.114 4.320 0.001 0.000 0.206 301 K C 1.984 178.698 176.600 0.189 0.000 1.048 301 K CA 1.556 57.907 56.287 0.107 0.000 0.933 301 K CB -0.111 32.401 32.500 0.019 0.000 0.721 301 K HN 0.276 nan 8.250 nan 0.000 0.447 302 K N 0.429 120.928 120.400 0.164 0.000 2.141 302 K HA -0.032 4.289 4.320 0.001 0.000 0.202 302 K C 0.295 176.988 176.600 0.156 0.000 1.045 302 K CA -0.048 56.324 56.287 0.143 0.000 0.971 302 K CB 0.016 32.576 32.500 0.100 0.000 0.795 302 K HN 0.010 nan 8.250 nan 0.000 0.459 303 D N 1.876 122.387 120.400 0.185 0.000 2.836 303 D HA -0.137 4.503 4.640 0.001 0.000 0.220 303 D C 0.858 177.292 176.300 0.224 0.000 1.094 303 D CA 0.623 54.742 54.000 0.199 0.000 0.820 303 D CB 0.643 41.610 40.800 0.278 0.000 1.171 303 D HN 0.067 nan 8.370 nan 0.000 0.507 304 E N 2.224 122.493 120.200 0.115 0.000 2.005 304 E HA -0.089 4.262 4.350 0.001 0.000 0.191 304 E C 0.335 176.999 176.600 0.106 0.000 0.987 304 E CA 0.870 57.319 56.400 0.082 0.000 0.814 304 E CB -0.210 29.509 29.700 0.030 0.000 0.772 304 E HN 0.728 nan 8.360 nan 0.000 0.453 305 D N 0.316 120.740 120.400 0.040 0.000 2.456 305 D HA 0.140 4.781 4.640 0.001 0.000 0.219 305 D C -0.313 175.963 176.300 -0.041 0.000 1.126 305 D CA -0.192 53.816 54.000 0.014 0.000 0.890 305 D CB -0.093 40.683 40.800 -0.039 0.000 1.025 305 D HN -0.130 nan 8.370 nan 0.000 0.511 306 F N 1.096 121.017 119.950 -0.048 0.000 2.476 306 F HA 0.489 5.016 4.527 0.001 0.000 0.358 306 F C 1.652 177.451 175.800 -0.003 0.000 1.091 306 F CA -0.930 57.053 58.000 -0.028 0.000 1.131 306 F CB 0.926 39.942 39.000 0.026 0.000 1.653 306 F HN 0.007 nan 8.300 nan 0.000 0.518 307 R N -0.791 119.873 120.500 0.273 0.000 2.740 307 R HA 0.441 4.781 4.340 0.001 0.000 0.223 307 R C -0.902 175.500 176.300 0.171 0.000 1.362 307 R CA -0.786 55.409 56.100 0.158 0.000 1.069 307 R CB 0.828 31.194 30.300 0.110 0.000 1.739 307 R HN 0.451 nan 8.270 nan 0.000 0.533 308 S N 0.721 116.470 115.700 0.082 0.000 2.562 308 S HA 0.318 4.789 4.470 0.001 0.000 0.275 308 S C -2.319 172.290 174.600 0.015 0.000 1.281 308 S CA -1.573 56.633 58.200 0.009 0.000 1.045 308 S CB 0.715 63.899 63.200 -0.027 0.000 0.962 308 S HN 0.194 nan 8.310 nan 0.000 0.503 309 P HA 0.052 nan 4.420 nan 0.000 0.257 309 P C -0.414 176.875 177.300 -0.018 0.000 1.227 309 P CA 0.117 63.151 63.100 -0.110 0.000 0.981 309 P CB -0.170 31.397 31.700 -0.221 0.000 1.044 310 S N 3.295 119.016 115.700 0.034 0.000 2.599 310 S HA 0.047 4.517 4.470 0.001 0.000 0.303 310 S C 1.130 175.723 174.600 -0.010 0.000 1.267 310 S CA 0.138 58.344 58.200 0.009 0.000 1.055 310 S CB 0.027 63.240 63.200 0.022 0.000 0.790 310 S HN 0.448 nan 8.310 nan 0.000 0.500 311 A N 3.509 126.316 122.820 -0.022 0.000 2.507 311 A HA 0.308 4.628 4.320 0.001 0.000 0.270 311 A C 0.810 178.381 177.584 -0.021 0.000 1.318 311 A CA -0.171 51.853 52.037 -0.023 0.000 0.924 311 A CB -0.201 18.774 19.000 -0.041 0.000 1.061 311 A HN 0.838 nan 8.150 nan 0.000 0.516 312 D N 0.174 120.562 120.400 -0.020 0.000 2.347 312 D HA -0.078 4.563 4.640 0.001 0.000 0.215 312 D C 2.034 178.320 176.300 -0.024 0.000 0.976 312 D CA 1.330 55.317 54.000 -0.023 0.000 0.884 312 D CB 0.027 40.814 40.800 -0.021 0.000 0.915 312 D HN 0.522 nan 8.370 nan 0.000 0.526 313 S N -0.631 115.056 115.700 -0.022 0.000 2.561 313 S HA 0.047 4.517 4.470 0.001 0.000 0.225 313 S C 0.848 175.445 174.600 -0.006 0.000 0.977 313 S CA -0.050 58.136 58.200 -0.024 0.000 0.926 313 S CB -0.049 63.128 63.200 -0.039 0.000 0.769 313 S HN 0.118 nan 8.310 nan 0.000 0.533 314 L N 0.716 121.939 121.223 -0.001 0.000 2.416 314 L HA 0.657 4.998 4.340 0.001 0.000 0.263 314 L C 0.232 177.103 176.870 0.003 0.000 1.065 314 L CA -0.586 54.262 54.840 0.014 0.000 0.798 314 L CB 1.734 43.803 42.059 0.016 0.000 1.267 314 L HN 0.205 nan 8.230 nan 0.000 0.467 315 S N -0.229 115.478 115.700 0.013 0.000 2.533 315 S HA 0.693 5.163 4.470 0.001 0.000 0.271 315 S C -1.262 173.341 174.600 0.005 0.000 1.143 315 S CA -0.632 57.573 58.200 0.008 0.000 0.891 315 S CB 1.574 64.790 63.200 0.026 0.000 1.105 315 S HN 0.352 nan 8.310 nan 0.000 0.468 316 V N 3.710 123.616 119.914 -0.013 0.000 2.960 316 V HA 0.641 4.762 4.120 0.001 0.000 0.315 316 V C 1.191 177.292 176.094 0.013 0.000 1.087 316 V CA -0.984 61.289 62.300 -0.045 0.000 0.982 316 V CB 1.223 33.005 31.823 -0.068 0.000 1.039 316 V HN 0.873 nan 8.190 nan 0.000 0.437 317 I N 1.204 121.789 120.570 0.025 0.000 2.086 317 I HA 0.296 4.466 4.170 0.001 0.000 0.233 317 I C 1.198 177.333 176.117 0.030 0.000 1.060 317 I CA 2.270 63.608 61.300 0.064 0.000 1.326 317 I CB -0.785 37.253 38.000 0.063 0.000 1.067 317 I HN 1.101 nan 8.210 nan 0.000 0.398 318 G N 1.055 109.855 108.800 0.001 0.000 2.760 318 G HA2 -0.072 3.889 3.960 0.001 0.000 0.540 318 G HA3 -0.072 3.889 3.960 0.001 0.000 0.540 318 G C -0.107 174.785 174.900 -0.013 0.000 1.476 318 G CA -0.677 44.418 45.100 -0.008 0.000 0.949 318 G HN 0.285 nan 8.290 nan 0.000 0.633 319 E N 0.589 120.778 120.200 -0.019 0.000 2.453 319 E HA -0.092 4.258 4.350 0.001 0.000 0.207 319 E C 1.183 177.769 176.600 -0.025 0.000 1.212 319 E CA 1.365 57.753 56.400 -0.020 0.000 0.959 319 E CB 0.163 29.851 29.700 -0.019 0.000 0.957 319 E HN 0.657 nan 8.360 nan 0.000 0.540 320 D N -1.886 118.500 120.400 -0.022 0.000 2.001 320 D HA -0.086 4.554 4.640 0.001 0.000 0.337 320 D C 1.812 178.097 176.300 -0.024 0.000 1.148 320 D CA -0.194 53.791 54.000 -0.025 0.000 1.057 320 D CB -0.674 40.115 40.800 -0.018 0.000 1.884 320 D HN 0.117 nan 8.370 nan 0.000 0.529 321 L N 1.070 122.288 121.223 -0.008 0.000 2.127 321 L HA -0.057 4.283 4.340 0.001 0.000 0.211 321 L C 2.734 179.578 176.870 -0.043 0.000 1.089 321 L CA 1.031 55.867 54.840 -0.006 0.000 0.757 321 L CB -0.596 41.490 42.059 0.045 0.000 0.899 321 L HN 0.040 nan 8.230 nan 0.000 0.434 322 I N -0.105 120.441 120.570 -0.040 0.000 2.058 322 I HA -0.293 3.878 4.170 0.001 0.000 0.235 322 I C 2.622 178.710 176.117 -0.049 0.000 1.053 322 I CA 1.430 62.700 61.300 -0.049 0.000 1.313 322 I CB -0.450 37.532 38.000 -0.030 0.000 1.039 322 I HN 0.276 nan 8.210 nan 0.000 0.396 323 E N 0.660 120.830 120.200 -0.050 0.000 2.055 323 E HA -0.330 4.020 4.350 0.001 0.000 0.209 323 E C 2.151 178.715 176.600 -0.061 0.000 1.036 323 E CA 1.978 58.338 56.400 -0.066 0.000 0.849 323 E CB -0.529 29.122 29.700 -0.082 0.000 0.767 323 E HN 0.304 nan 8.360 nan 0.000 0.461 324 L N 0.837 122.025 121.223 -0.059 0.000 1.963 324 L HA -0.210 4.131 4.340 0.001 0.000 0.220 324 L C 2.363 179.181 176.870 -0.087 0.000 1.076 324 L CA 2.622 57.425 54.840 -0.062 0.000 0.772 324 L CB -1.119 40.909 42.059 -0.052 0.000 0.892 324 L HN 0.229 nan 8.230 nan 0.000 0.435 325 G N 0.023 108.754 108.800 -0.116 0.000 2.681 325 G HA2 -0.353 3.607 3.960 0.001 0.000 0.220 325 G HA3 -0.353 3.607 3.960 0.001 0.000 0.220 325 G C 1.287 176.110 174.900 -0.128 0.000 1.210 325 G CA 1.659 46.652 45.100 -0.179 0.000 0.783 325 G HN 0.630 nan 8.290 nan 0.000 0.609 326 L N -1.930 119.276 121.223 -0.030 0.000 2.627 326 L HA 0.525 4.865 4.340 0.001 0.000 0.232 326 L C 1.942 178.883 176.870 0.118 0.000 1.150 326 L CA 0.809 55.711 54.840 0.104 0.000 0.917 326 L CB 0.200 42.382 42.059 0.206 0.000 1.104 326 L HN 0.140 nan 8.230 nan 0.000 0.445 327 K N 0.410 120.819 120.400 0.015 0.000 2.244 327 K HA 0.131 4.451 4.320 0.001 0.000 0.200 327 K C 1.053 177.653 176.600 0.000 0.000 1.052 327 K CA 0.075 56.369 56.287 0.011 0.000 0.980 327 K CB 0.427 32.908 32.500 -0.031 0.000 0.838 327 K HN 0.149 nan 8.250 nan 0.000 0.481 328 K N 0.985 121.360 120.400 -0.041 0.000 2.627 328 K HA 0.108 4.428 4.320 0.001 0.000 0.212 328 K C 0.904 177.467 176.600 -0.062 0.000 1.041 328 K CA 0.313 56.573 56.287 -0.044 0.000 1.205 328 K CB 0.462 32.926 32.500 -0.059 0.000 0.936 328 K HN 0.314 nan 8.250 nan 0.000 0.489 329 I N -2.104 118.411 120.570 -0.091 0.000 5.242 329 I HA 0.033 4.203 4.170 0.001 0.000 0.360 329 I C 0.116 176.058 176.117 -0.293 0.000 1.201 329 I CA 0.139 61.320 61.300 -0.198 0.000 1.527 329 I CB 0.625 38.439 38.000 -0.309 0.000 1.769 329 I HN -0.116 nan 8.210 nan 0.000 0.603 330 F N 0.945 120.888 119.950 -0.011 0.000 2.653 330 F HA 0.328 4.855 4.527 0.001 0.000 0.288 330 F C 1.133 176.919 175.800 -0.023 0.000 1.121 330 F CA 0.119 58.110 58.000 -0.014 0.000 1.384 330 F CB -0.085 38.906 39.000 -0.015 0.000 1.115 330 F HN -0.008 nan 8.300 nan 0.000 0.599 331 N N 1.828 120.612 118.700 0.139 0.000 2.629 331 N HA -0.143 4.597 4.740 0.001 0.000 0.278 331 N C -2.816 172.723 175.510 0.048 0.000 1.102 331 N CA -0.275 52.814 53.050 0.066 0.000 0.759 331 N CB 0.014 38.526 38.487 0.041 0.000 0.911 331 N HN 0.073 nan 8.380 nan 0.000 0.553 332 P HA 0.312 nan 4.420 nan 0.000 0.321 332 P C -0.159 177.117 177.300 -0.041 0.000 1.304 332 P CA -0.060 63.025 63.100 -0.025 0.000 0.759 332 P CB 0.671 32.357 31.700 -0.024 0.000 1.385 333 D N -2.260 118.096 120.400 -0.074 0.000 2.379 333 D HA 0.240 4.881 4.640 0.001 0.000 0.208 333 D C -0.322 175.968 176.300 -0.016 0.000 1.065 333 D CA 0.618 54.598 54.000 -0.032 0.000 0.848 333 D CB 0.193 40.968 40.800 -0.040 0.000 0.949 333 D HN 0.206 nan 8.370 nan 0.000 0.509 334 F N 0.245 120.055 119.950 -0.234 0.000 2.688 334 F HA 0.529 5.056 4.527 0.001 0.000 0.308 334 F C -1.946 173.769 175.800 -0.142 0.000 1.117 334 F CA -0.876 56.946 58.000 -0.297 0.000 0.976 334 F CB 1.175 39.764 39.000 -0.685 0.000 1.291 334 F HN -0.187 nan 8.300 nan 0.000 0.439 335 A N 3.101 125.306 122.820 -1.024 0.000 2.539 335 A HA 1.044 5.365 4.320 0.001 0.000 0.296 335 A C -1.761 175.313 177.584 -0.849 0.000 1.073 335 A CA -0.165 51.488 52.037 -0.640 0.000 0.700 335 A CB 1.630 20.437 19.000 -0.322 0.000 1.296 335 A HN 1.998 nan 8.150 nan 0.000 0.405 336 A N 0.205 122.816 122.820 -0.348 0.000 2.599 336 A HA 0.895 5.215 4.320 0.001 0.000 0.294 336 A C -0.444 177.104 177.584 -0.061 0.000 1.055 336 A CA 0.251 52.178 52.037 -0.183 0.000 0.683 336 A CB 0.857 19.847 19.000 -0.017 0.000 1.278 336 A HN 2.514 nan 8.150 nan 0.000 0.412 337 S N -0.144 115.534 115.700 -0.038 0.000 2.671 337 S HA 0.903 5.373 4.470 0.001 0.000 0.277 337 S C -1.129 173.469 174.600 -0.004 0.000 1.165 337 S CA -0.493 57.698 58.200 -0.014 0.000 0.822 337 S CB 1.556 64.742 63.200 -0.023 0.000 1.150 337 S HN 2.256 nan 8.310 nan 0.000 0.479 338 I N 0.379 120.949 120.570 -0.000 0.000 2.731 338 I HA 0.532 4.703 4.170 0.001 0.000 0.289 338 I C -1.570 174.542 176.117 -0.008 0.000 1.399 338 I CA 0.210 61.509 61.300 -0.002 0.000 1.048 338 I CB 2.076 40.078 38.000 0.003 0.000 1.345 338 I HN 0.849 nan 8.210 nan 0.000 0.425 339 T N 6.762 121.305 114.554 -0.017 0.000 2.791 339 T HA 0.550 4.901 4.350 0.001 0.000 0.288 339 T C -0.008 174.674 174.700 -0.030 0.000 0.999 339 T CA -0.719 61.363 62.100 -0.030 0.000 0.952 339 T CB 0.938 69.783 68.868 -0.039 0.000 0.938 339 T HN 0.385 nan 8.240 nan 0.000 0.444 340 R N 2.182 122.664 120.500 -0.031 0.000 2.637 340 R HA 0.278 4.619 4.340 0.001 0.000 0.269 340 R C 0.704 176.974 176.300 -0.050 0.000 1.089 340 R CA -0.655 55.425 56.100 -0.032 0.000 1.177 340 R CB 0.755 31.043 30.300 -0.021 0.000 1.091 340 R HN 0.695 nan 8.270 nan 0.000 0.540 341 K N 1.183 121.550 120.400 -0.054 0.000 2.258 341 K HA 0.263 4.584 4.320 0.001 0.000 0.264 341 K C -2.306 174.227 176.600 -0.113 0.000 1.007 341 K CA -1.362 54.882 56.287 -0.071 0.000 0.941 341 K CB 0.103 32.567 32.500 -0.060 0.000 0.966 341 K HN 0.171 nan 8.250 nan 0.000 0.480 342 P HA 0.180 nan 4.420 nan 0.000 0.280 342 P C -0.920 176.197 177.300 -0.306 0.000 1.244 342 P CA -0.474 62.495 63.100 -0.218 0.000 0.784 342 P CB 0.967 32.571 31.700 -0.159 0.000 0.913 343 K N 1.448 121.495 120.400 -0.587 0.000 2.502 343 K HA 0.873 5.193 4.320 0.001 0.000 0.252 343 K C -0.349 175.827 176.600 -0.706 0.000 1.043 343 K CA -0.869 55.032 56.287 -0.645 0.000 0.999 343 K CB 1.292 33.369 32.500 -0.704 0.000 1.343 343 K HN 0.470 nan 8.250 nan 0.000 0.513 344 A N 0.530 123.137 122.820 -0.355 0.000 2.455 344 A HA 0.567 4.888 4.320 0.001 0.000 0.300 344 A C -2.052 175.751 177.584 0.365 0.000 1.040 344 A CA -0.545 51.490 52.037 -0.004 0.000 0.697 344 A CB 1.068 20.036 19.000 -0.053 0.000 1.265 344 A HN 0.626 nan 8.150 nan 0.000 0.407 345 Y N 1.493 121.993 120.300 0.335 0.000 2.396 345 Y HA 0.440 4.990 4.550 0.001 0.000 0.332 345 Y C 0.102 176.135 175.900 0.222 0.000 1.034 345 Y CA -0.207 58.065 58.100 0.286 0.000 1.057 345 Y CB 1.604 40.225 38.460 0.269 0.000 1.220 345 Y HN 0.896 nan 8.280 nan 0.000 0.440 346 Q N 4.990 124.557 119.800 -0.388 0.000 2.410 346 Q HA -0.253 4.087 4.340 0.001 0.000 0.369 346 Q C 1.164 177.263 176.000 0.166 0.000 1.342 346 Q CA 1.412 57.114 55.803 -0.169 0.000 1.133 346 Q CB -1.182 27.224 28.738 -0.554 0.000 1.288 346 Q HN 1.349 nan 8.270 nan 0.000 0.320 347 G N -0.017 108.948 108.800 0.274 0.000 2.196 347 G HA2 -0.334 3.627 3.960 0.001 0.000 0.268 347 G HA3 -0.334 3.627 3.960 0.001 0.000 0.268 347 G C -0.083 174.953 174.900 0.226 0.000 0.975 347 G CA 0.768 46.006 45.100 0.230 0.000 0.648 347 G HN 0.740 nan 8.290 nan 0.000 0.538 348 H N 0.254 119.383 119.070 0.099 0.000 2.747 348 H HA 0.449 5.005 4.556 0.001 0.000 0.371 348 H C -2.525 172.907 175.328 0.173 0.000 1.161 348 H CA -1.549 54.595 56.048 0.159 0.000 1.167 348 H CB 3.012 32.924 29.762 0.250 0.000 1.732 348 H HN 0.180 nan 8.280 nan 0.000 0.544 349 P HA 0.286 nan 4.420 nan 0.000 0.283 349 P C -1.212 176.242 177.300 0.257 0.000 1.271 349 P CA -0.555 62.620 63.100 0.125 0.000 0.841 349 P CB 1.340 33.052 31.700 0.020 0.000 1.122 350 F N -0.560 119.432 119.950 0.069 0.000 2.665 350 F HA 0.708 5.235 4.527 0.001 0.000 0.308 350 F C -1.493 174.312 175.800 0.009 0.000 1.112 350 F CA -1.334 56.694 58.000 0.046 0.000 0.972 350 F CB 0.836 39.865 39.000 0.048 0.000 1.295 350 F HN 0.146 nan 8.300 nan 0.000 0.440 351 I N 1.256 121.914 120.570 0.147 0.000 2.785 351 I HA 0.809 4.979 4.170 0.001 0.000 0.302 351 I C -1.266 174.915 176.117 0.105 0.000 1.069 351 I CA -1.588 59.738 61.300 0.044 0.000 1.045 351 I CB 2.004 39.969 38.000 -0.059 0.000 1.236 351 I HN 0.503 nan 8.210 nan 0.000 0.429 352 V N 3.002 122.966 119.914 0.084 0.000 2.417 352 V HA 0.411 4.532 4.120 0.001 0.000 0.291 352 V C -0.156 175.942 176.094 0.007 0.000 1.024 352 V CA -0.488 61.854 62.300 0.071 0.000 0.861 352 V CB 1.434 33.325 31.823 0.112 0.000 0.985 352 V HN 0.752 nan 8.190 nan 0.000 0.436 353 E N 2.231 122.427 120.200 -0.008 0.000 2.222 353 E HA 0.868 5.219 4.350 0.001 0.000 0.267 353 E C -0.462 176.179 176.600 0.068 0.000 0.963 353 E CA -0.607 55.796 56.400 0.005 0.000 0.837 353 E CB 2.226 31.904 29.700 -0.036 0.000 1.183 353 E HN 0.906 nan 8.360 nan 0.000 0.403 354 A N 0.848 123.699 122.820 0.051 0.000 2.574 354 A HA 0.814 5.135 4.320 0.001 0.000 0.297 354 A C -0.861 176.751 177.584 0.046 0.000 1.062 354 A CA -0.134 51.939 52.037 0.061 0.000 0.686 354 A CB 2.020 21.046 19.000 0.043 0.000 1.285 354 A HN 0.615 nan 8.150 nan 0.000 0.403 355 G N -0.825 108.009 108.800 0.056 0.000 2.677 355 G HA2 0.817 4.777 3.960 0.001 0.000 0.291 355 G HA3 0.817 4.777 3.960 0.001 0.000 0.291 355 G C -1.109 173.815 174.900 0.040 0.000 1.435 355 G CA 0.126 45.249 45.100 0.038 0.000 0.826 355 G HN 2.176 nan 8.290 nan 0.000 0.491 356 V N -2.705 117.224 119.914 0.025 0.000 2.932 356 V HA 0.975 5.096 4.120 0.001 0.000 0.307 356 V C -0.325 175.774 176.094 0.008 0.000 1.147 356 V CA -0.500 61.808 62.300 0.014 0.000 0.951 356 V CB 1.294 33.135 31.823 0.030 0.000 1.031 356 V HN 2.177 nan 8.190 nan 0.000 0.426 357 A N 3.801 126.609 122.820 -0.019 0.000 2.401 357 A HA 1.002 5.323 4.320 0.001 0.000 0.310 357 A C -1.489 176.141 177.584 0.077 0.000 1.075 357 A CA -0.593 51.443 52.037 -0.002 0.000 0.746 357 A CB 1.891 20.851 19.000 -0.066 0.000 1.277 357 A HN 1.791 nan 8.150 nan 0.000 0.425 358 F N 1.013 120.922 119.950 -0.069 0.000 2.581 358 F HA 0.625 5.152 4.527 0.001 0.000 0.311 358 F C 0.512 176.289 175.800 -0.038 0.000 1.113 358 F CA 0.522 58.484 58.000 -0.063 0.000 0.935 358 F CB 1.593 40.570 39.000 -0.039 0.000 1.232 358 F HN 1.854 nan 8.300 nan 0.000 0.445 359 G N 2.895 111.174 108.800 -0.868 0.000 2.593 359 G HA2 0.323 4.283 3.960 0.001 0.000 0.237 359 G HA3 0.323 4.283 3.960 0.001 0.000 0.237 359 G C 0.832 175.539 174.900 -0.321 0.000 1.312 359 G CA 0.525 45.136 45.100 -0.815 0.000 0.896 359 G HN 2.440 nan 8.290 nan 0.000 0.574 360 G N -1.598 107.066 108.800 -0.226 0.000 2.646 360 G HA2 -0.160 3.800 3.960 0.001 0.000 0.324 360 G HA3 -0.160 3.800 3.960 0.001 0.000 0.324 360 G C 1.645 176.506 174.900 -0.064 0.000 1.195 360 G CA 2.224 47.263 45.100 -0.102 0.000 0.976 360 G HN 2.202 nan 8.290 nan 0.000 0.546 361 S N 0.631 116.320 115.700 -0.019 0.000 2.503 361 S HA 0.345 4.815 4.470 0.001 0.000 0.215 361 S C 1.262 175.882 174.600 0.034 0.000 1.003 361 S CA 0.272 58.482 58.200 0.016 0.000 0.910 361 S CB 0.095 63.325 63.200 0.048 0.000 0.790 361 S HN 0.531 nan 8.310 nan 0.000 0.514 362 I N 3.625 124.204 120.570 0.016 0.000 2.826 362 I HA 0.026 4.197 4.170 0.001 0.000 0.295 362 I C -2.468 173.638 176.117 -0.018 0.000 1.213 362 I CA -1.506 59.793 61.300 -0.001 0.000 1.436 362 I CB -0.039 37.892 38.000 -0.113 0.000 1.348 362 I HN -0.051 nan 8.210 nan 0.000 0.570 363 P HA 0.049 nan 4.420 nan 0.000 0.267 363 P C -0.623 176.655 177.300 -0.036 0.000 1.205 363 P CA -0.210 62.885 63.100 -0.009 0.000 0.765 363 P CB 0.405 32.108 31.700 0.006 0.000 0.828 364 V N 4.047 123.939 119.914 -0.037 0.000 2.446 364 V HA 0.498 4.618 4.120 0.001 0.000 0.276 364 V C 1.130 177.178 176.094 -0.077 0.000 1.030 364 V CA 0.631 62.901 62.300 -0.050 0.000 1.033 364 V CB 0.023 31.828 31.823 -0.031 0.000 0.993 364 V HN 0.824 nan 8.190 nan 0.000 0.477 365 G N 3.501 112.218 108.800 -0.138 0.000 2.727 365 G HA2 0.577 4.537 3.960 0.001 0.000 0.289 365 G HA3 0.577 4.537 3.960 0.001 0.000 0.289 365 G C 0.123 174.838 174.900 -0.308 0.000 1.418 365 G CA -0.106 44.894 45.100 -0.168 0.000 0.818 365 G HN 0.694 nan 8.290 nan 0.000 0.486 366 E N -1.262 118.780 120.200 -0.263 0.000 2.478 366 E HA 0.168 4.518 4.350 0.001 0.000 0.194 366 E C 0.473 176.814 176.600 -0.432 0.000 1.045 366 E CA 0.583 56.793 56.400 -0.316 0.000 0.868 366 E CB 0.063 29.677 29.700 -0.143 0.000 0.885 366 E HN 0.644 nan 8.360 nan 0.000 0.505 367 E N 0.362 120.331 120.200 -0.386 0.000 2.413 367 E HA 0.435 4.785 4.350 0.001 0.000 0.277 367 E C -2.809 173.658 176.600 -0.222 0.000 0.958 367 E CA -2.713 53.523 56.400 -0.273 0.000 0.779 367 E CB 1.338 30.986 29.700 -0.085 0.000 1.278 367 E HN -0.174 nan 8.360 nan 0.000 0.456 368 P HA 0.301 nan 4.420 nan 0.000 0.276 368 P C -0.409 176.846 177.300 -0.076 0.000 1.244 368 P CA -0.402 62.631 63.100 -0.111 0.000 0.801 368 P CB 0.885 32.484 31.700 -0.167 0.000 1.006 369 I N 0.807 121.337 120.570 -0.067 0.000 2.396 369 I HA 0.237 4.407 4.170 0.001 0.000 0.292 369 I C -0.122 176.002 176.117 0.012 0.000 0.999 369 I CA -0.978 60.321 61.300 -0.002 0.000 1.310 369 I CB 1.535 39.523 38.000 -0.019 0.000 1.404 369 I HN -0.005 nan 8.210 nan 0.000 0.496 370 V N 7.297 127.270 119.914 0.098 0.000 2.350 370 V HA 0.361 4.481 4.120 0.001 0.000 0.285 370 V C -0.269 175.882 176.094 0.094 0.000 1.014 370 V CA -0.604 61.758 62.300 0.104 0.000 0.831 370 V CB 1.257 33.184 31.823 0.175 0.000 1.000 370 V HN 0.425 nan 8.190 nan 0.000 0.433 371 L N 5.507 126.763 121.223 0.055 0.000 2.272 371 L HA 0.612 4.953 4.340 0.001 0.000 0.289 371 L C 0.387 177.179 176.870 -0.130 0.000 1.032 371 L CA -0.195 54.620 54.840 -0.042 0.000 0.810 371 L CB 0.877 42.961 42.059 0.041 0.000 1.205 371 L HN 0.488 nan 8.230 nan 0.000 0.422 372 R N 2.414 122.747 120.500 -0.278 0.000 2.407 372 R HA 0.604 4.944 4.340 0.001 0.000 0.303 372 R C -1.487 174.508 176.300 -0.509 0.000 0.981 372 R CA -0.658 55.304 56.100 -0.230 0.000 0.905 372 R CB 1.322 31.559 30.300 -0.103 0.000 1.099 372 R HN 0.384 nan 8.270 nan 0.000 0.459 373 Y N 0.332 120.606 120.300 -0.043 0.000 2.354 373 Y HA 0.461 5.011 4.550 0.001 0.000 0.330 373 Y C -0.505 175.272 175.900 -0.206 0.000 1.011 373 Y CA -0.794 57.207 58.100 -0.164 0.000 1.099 373 Y CB 2.337 40.635 38.460 -0.271 0.000 1.179 373 Y HN 0.647 nan 8.280 nan 0.000 0.442 374 A N 3.237 126.050 122.820 -0.012 0.000 2.310 374 A HA 0.618 4.938 4.320 0.001 0.000 0.304 374 A C -0.184 177.426 177.584 0.043 0.000 1.231 374 A CA -0.778 51.270 52.037 0.019 0.000 0.799 374 A CB 0.166 19.174 19.000 0.013 0.000 1.162 374 A HN 0.854 nan 8.150 nan 0.000 0.486 375 N N 1.438 120.206 118.700 0.112 0.000 2.758 375 N HA -0.167 4.573 4.740 0.001 0.000 0.248 375 N C -0.018 175.547 175.510 0.093 0.000 1.076 375 N CA 1.530 54.689 53.050 0.182 0.000 0.696 375 N CB -1.312 37.274 38.487 0.165 0.000 0.979 375 N HN 0.935 nan 8.380 nan 0.000 0.550 376 K N -2.581 117.779 120.400 -0.068 0.000 3.281 376 K HA -0.219 4.101 4.320 0.001 0.000 0.295 376 K C 0.030 176.635 176.600 0.008 0.000 1.233 376 K CA 1.522 57.782 56.287 -0.044 0.000 0.866 376 K CB -1.609 30.939 32.500 0.080 0.000 1.265 376 K HN 0.733 nan 8.250 nan 0.000 0.482 377 I N -4.128 116.481 120.570 0.066 0.000 2.647 377 I HA 0.601 4.771 4.170 0.001 0.000 0.295 377 I C -2.872 173.357 176.117 0.186 0.000 1.078 377 I CA -3.032 58.346 61.300 0.129 0.000 1.048 377 I CB 2.343 40.436 38.000 0.154 0.000 1.239 377 I HN -0.322 nan 8.210 nan 0.000 0.421 378 P HA 0.381 nan 4.420 nan 0.000 0.275 378 P C -1.143 176.186 177.300 0.048 0.000 1.228 378 P CA -0.195 62.869 63.100 -0.060 0.000 0.786 378 P CB 0.703 32.365 31.700 -0.063 0.000 0.927 379 L N 3.308 124.494 121.223 -0.061 0.000 2.313 379 L HA 0.426 4.767 4.340 0.001 0.000 0.283 379 L C 1.005 177.880 176.870 0.008 0.000 1.013 379 L CA -0.691 54.173 54.840 0.040 0.000 0.816 379 L CB 1.515 43.578 42.059 0.007 0.000 1.236 379 L HN 0.292 nan 8.230 nan 0.000 0.419 380 I N -0.007 120.613 120.570 0.083 0.000 3.366 380 I HA 0.085 4.256 4.170 0.001 0.000 0.267 380 I C 0.405 176.425 176.117 -0.163 0.000 1.149 380 I CA 0.385 61.653 61.300 -0.055 0.000 1.436 380 I CB -0.275 37.677 38.000 -0.081 0.000 1.379 380 I HN 0.373 nan 8.210 nan 0.000 0.460 381 Y N 2.852 123.087 120.300 -0.108 0.000 2.335 381 Y HA 0.239 4.789 4.550 0.001 0.000 0.331 381 Y C 0.188 176.029 175.900 -0.099 0.000 1.094 381 Y CA 0.381 58.401 58.100 -0.133 0.000 1.253 381 Y CB 0.519 38.894 38.460 -0.142 0.000 1.203 381 Y HN 0.209 nan 8.280 nan 0.000 0.508 382 D N -0.362 120.031 120.400 -0.012 0.000 3.102 382 D HA -0.218 4.423 4.640 0.001 0.000 0.210 382 D C 1.002 177.225 176.300 -0.128 0.000 1.077 382 D CA 1.060 55.029 54.000 -0.052 0.000 0.969 382 D CB -1.206 39.602 40.800 0.013 0.000 1.084 382 D HN 0.857 nan 8.370 nan 0.000 0.432 383 E N 0.784 120.866 120.200 -0.197 0.000 2.394 383 E HA -0.280 4.070 4.350 0.001 0.000 0.202 383 E C 1.359 177.689 176.600 -0.450 0.000 1.029 383 E CA 1.055 57.309 56.400 -0.245 0.000 0.855 383 E CB -0.042 29.484 29.700 -0.291 0.000 0.770 383 E HN 0.307 nan 8.360 nan 0.000 0.527 384 K N 0.918 121.024 120.400 -0.490 0.000 2.314 384 K HA 0.016 4.337 4.320 0.001 0.000 0.198 384 K C 1.564 178.022 176.600 -0.236 0.000 1.045 384 K CA 1.019 56.942 56.287 -0.608 0.000 0.988 384 K CB 0.200 32.438 32.500 -0.437 0.000 0.783 384 K HN 0.223 nan 8.250 nan 0.000 0.484 385 S N 0.462 116.090 115.700 -0.119 0.000 2.537 385 S HA 0.191 4.661 4.470 0.001 0.000 0.246 385 S C -0.538 174.068 174.600 0.009 0.000 1.036 385 S CA -0.767 57.417 58.200 -0.027 0.000 1.041 385 S CB -0.195 62.989 63.200 -0.025 0.000 0.799 385 S HN 0.081 nan 8.310 nan 0.000 0.456 386 D N 0.433 120.862 120.400 0.049 0.000 2.163 386 D HA 0.317 4.957 4.640 0.001 0.000 0.248 386 D C 1.041 177.390 176.300 0.083 0.000 1.035 386 D CA -0.481 53.554 54.000 0.059 0.000 0.872 386 D CB 1.947 42.799 40.800 0.087 0.000 1.183 386 D HN -0.063 nan 8.370 nan 0.000 0.445 387 V N 4.306 124.232 119.914 0.019 0.000 2.568 387 V HA -0.165 3.955 4.120 0.001 0.000 0.253 387 V C 1.612 177.722 176.094 0.027 0.000 1.072 387 V CA 1.715 64.018 62.300 0.006 0.000 1.084 387 V CB -0.562 31.231 31.823 -0.050 0.000 0.676 387 V HN 0.630 nan 8.190 nan 0.000 0.469 388 I N -1.036 119.564 120.570 0.049 0.000 2.235 388 I HA -0.177 3.993 4.170 0.001 0.000 0.241 388 I C 2.318 178.495 176.117 0.100 0.000 1.085 388 I CA 1.760 63.096 61.300 0.060 0.000 1.378 388 I CB -0.566 37.472 38.000 0.064 0.000 1.076 388 I HN 0.497 nan 8.210 nan 0.000 0.415 389 W N 3.255 124.549 121.300 -0.010 0.000 2.341 389 W HA -0.255 4.405 4.660 0.001 0.000 0.283 389 W C 2.300 178.827 176.519 0.013 0.000 1.215 389 W CA 1.700 59.047 57.345 0.004 0.000 1.211 389 W CB -0.066 29.390 29.460 -0.007 0.000 1.131 389 W HN 0.171 nan 8.180 nan 0.000 0.552 390 K N 0.327 120.801 120.400 0.124 0.000 1.965 390 K HA -0.190 4.130 4.320 0.001 0.000 0.214 390 K C 1.952 178.516 176.600 -0.060 0.000 1.042 390 K CA 2.265 58.574 56.287 0.037 0.000 0.950 390 K CB -0.743 31.791 32.500 0.057 0.000 0.733 390 K HN -0.059 nan 8.250 nan 0.000 0.441 391 V N 1.821 121.709 119.914 -0.043 0.000 2.250 391 V HA -0.300 3.820 4.120 0.001 0.000 0.253 391 V C 2.423 178.455 176.094 -0.104 0.000 1.065 391 V CA 2.282 64.541 62.300 -0.068 0.000 1.039 391 V CB -1.059 30.733 31.823 -0.051 0.000 0.647 391 V HN 0.529 nan 8.190 nan 0.000 0.446 392 V N -1.873 117.979 119.914 -0.103 0.000 3.141 392 V HA -0.057 4.064 4.120 0.001 0.000 0.265 392 V C 1.948 177.990 176.094 -0.087 0.000 1.126 392 V CA 2.164 64.429 62.300 -0.058 0.000 1.141 392 V CB -0.299 31.504 31.823 -0.033 0.000 0.743 392 V HN 0.674 nan 8.190 nan 0.000 0.492 393 E N -0.468 119.588 120.200 -0.240 0.000 2.340 393 E HA -0.030 4.321 4.350 0.001 0.000 0.198 393 E C 2.018 178.562 176.600 -0.092 0.000 0.961 393 E CA 0.258 56.531 56.400 -0.211 0.000 0.905 393 E CB 0.238 29.700 29.700 -0.397 0.000 0.884 393 E HN 0.656 nan 8.360 nan 0.000 0.491 394 E N 0.706 120.844 120.200 -0.103 0.000 2.150 394 E HA -0.119 4.231 4.350 0.001 0.000 0.193 394 E C 0.837 177.363 176.600 -0.122 0.000 0.985 394 E CA 0.174 56.525 56.400 -0.082 0.000 0.814 394 E CB -0.128 29.531 29.700 -0.069 0.000 0.752 394 E HN 0.135 nan 8.360 nan 0.000 0.466 395 L N 2.800 123.902 121.223 -0.202 0.000 2.490 395 L HA -0.026 4.314 4.340 0.001 0.000 0.274 395 L C -0.122 176.488 176.870 -0.432 0.000 1.201 395 L CA 0.218 54.832 54.840 -0.377 0.000 0.869 395 L CB 0.431 42.106 42.059 -0.640 0.000 1.123 395 L HN -0.226 nan 8.230 nan 0.000 0.484 396 D N 4.009 124.213 120.400 -0.327 0.000 2.393 396 D HA 0.049 4.690 4.640 0.001 0.000 0.232 396 D C 0.205 176.387 176.300 -0.195 0.000 1.192 396 D CA 0.096 53.976 54.000 -0.200 0.000 0.882 396 D CB 0.067 40.785 40.800 -0.136 0.000 1.038 396 D HN 0.560 nan 8.370 nan 0.000 0.499 397 W N 3.024 124.322 121.300 -0.003 0.000 3.077 397 W HA 0.097 4.758 4.660 0.001 0.000 0.245 397 W C 1.917 178.391 176.519 -0.076 0.000 1.316 397 W CA -0.322 57.004 57.345 -0.031 0.000 1.537 397 W CB 0.450 29.814 29.460 -0.160 0.000 1.131 397 W HN 0.338 nan 8.180 nan 0.000 0.695 398 K N 0.051 120.499 120.400 0.081 0.000 2.166 398 K HA 0.041 4.362 4.320 0.001 0.000 0.201 398 K C 1.741 178.285 176.600 -0.094 0.000 1.052 398 K CA 0.487 56.773 56.287 -0.002 0.000 0.969 398 K CB -0.158 32.331 32.500 -0.017 0.000 0.761 398 K HN 0.027 nan 8.250 nan 0.000 0.459 399 R N 0.220 120.592 120.500 -0.214 0.000 2.341 399 R HA -0.096 4.245 4.340 0.001 0.000 0.213 399 R C -0.162 175.711 176.300 -0.712 0.000 1.082 399 R CA 0.972 56.799 56.100 -0.455 0.000 1.017 399 R CB 0.021 29.978 30.300 -0.572 0.000 0.860 399 R HN 0.146 nan 8.270 nan 0.000 0.473 400 Y N -0.794 119.475 120.300 -0.052 0.000 2.787 400 Y HA 0.297 4.848 4.550 0.001 0.000 0.352 400 Y C 1.157 177.044 175.900 -0.020 0.000 1.027 400 Y CA -0.286 57.800 58.100 -0.023 0.000 1.219 400 Y CB 1.064 39.532 38.460 0.014 0.000 1.110 400 Y HN 0.112 nan 8.280 nan 0.000 0.614 401 G N 1.353 110.170 108.800 0.029 0.000 5.260 401 G HA2 -0.422 3.538 3.960 0.001 0.000 0.276 401 G HA3 -0.422 3.538 3.960 0.001 0.000 0.276 401 G C 0.292 175.163 174.900 -0.048 0.000 1.357 401 G CA 0.245 45.333 45.100 -0.020 0.000 1.008 401 G HN 0.426 nan 8.290 nan 0.000 0.777 402 I N 2.797 123.312 120.570 -0.092 0.000 3.398 402 I HA -0.065 4.106 4.170 0.001 0.000 0.341 402 I C 1.574 177.645 176.117 -0.076 0.000 1.242 402 I CA 1.125 62.325 61.300 -0.165 0.000 1.442 402 I CB 0.231 38.029 38.000 -0.336 0.000 1.342 402 I HN 0.579 nan 8.210 nan 0.000 0.488 403 E N 2.507 122.684 120.200 -0.037 0.000 2.201 403 E HA 0.024 4.375 4.350 0.001 0.000 0.193 403 E C 0.846 177.465 176.600 0.032 0.000 0.957 403 E CA 0.211 56.611 56.400 0.000 0.000 0.858 403 E CB 0.443 30.149 29.700 0.010 0.000 0.816 403 E HN 0.636 nan 8.360 nan 0.000 0.475 404 S N 0.485 116.223 115.700 0.063 0.000 2.632 404 S HA -0.016 4.454 4.470 0.001 0.000 0.267 404 S C 0.681 175.395 174.600 0.191 0.000 1.276 404 S CA -0.490 57.781 58.200 0.118 0.000 0.998 404 S CB 1.121 64.406 63.200 0.142 0.000 0.953 404 S HN 0.114 nan 8.310 nan 0.000 0.547 405 D N 0.942 121.433 120.400 0.152 0.000 2.077 405 D HA -0.017 4.623 4.640 0.001 0.000 0.196 405 D C 0.212 176.600 176.300 0.146 0.000 0.986 405 D CA 1.377 55.463 54.000 0.143 0.000 0.829 405 D CB 0.134 40.975 40.800 0.069 0.000 0.983 405 D HN 0.603 nan 8.370 nan 0.000 0.453 406 Q N -0.764 119.081 119.800 0.075 0.000 2.245 406 Q HA 0.487 4.827 4.340 0.001 0.000 0.256 406 Q C -1.088 174.944 176.000 0.053 0.000 0.942 406 Q CA -0.693 55.060 55.803 -0.083 0.000 0.896 406 Q CB 2.014 30.709 28.738 -0.073 0.000 1.272 406 Q HN 0.236 nan 8.270 nan 0.000 0.442 407 Y N -1.951 118.352 120.300 0.004 0.000 2.677 407 Y HA 0.379 4.929 4.550 0.001 0.000 0.334 407 Y C -1.686 174.233 175.900 0.030 0.000 1.196 407 Y CA -1.488 56.640 58.100 0.046 0.000 1.059 407 Y CB 1.002 39.489 38.460 0.045 0.000 1.315 407 Y HN 0.376 nan 8.280 nan 0.000 0.455 408 Q N 2.734 122.711 119.800 0.295 0.000 2.506 408 Q HA 0.553 4.893 4.340 0.001 0.000 0.242 408 Q C -0.936 175.217 176.000 0.256 0.000 1.060 408 Q CA -0.366 55.516 55.803 0.133 0.000 0.826 408 Q CB 1.749 30.476 28.738 -0.018 0.000 1.169 408 Q HN 0.750 nan 8.270 nan 0.000 0.521 409 M N 2.208 121.900 119.600 0.154 0.000 2.535 409 M HA 0.721 5.202 4.480 0.001 0.000 0.314 409 M C -1.461 174.762 176.300 -0.129 0.000 1.153 409 M CA -1.058 54.259 55.300 0.027 0.000 0.924 409 M CB 1.775 34.266 32.600 -0.181 0.000 1.710 409 M HN 0.383 nan 8.290 nan 0.000 0.451 410 V N 3.026 122.831 119.914 -0.181 0.000 2.823 410 V HA 0.789 4.909 4.120 0.001 0.000 0.312 410 V C -1.029 174.991 176.094 -0.124 0.000 1.072 410 V CA -0.850 61.316 62.300 -0.223 0.000 0.937 410 V CB 1.713 33.251 31.823 -0.475 0.000 1.013 410 V HN 0.671 nan 8.190 nan 0.000 0.430 411 V N 4.346 124.225 119.914 -0.058 0.000 2.577 411 V HA 0.548 4.669 4.120 0.001 0.000 0.303 411 V C -0.388 175.745 176.094 0.065 0.000 1.042 411 V CA -0.390 61.916 62.300 0.010 0.000 0.872 411 V CB 1.944 33.785 31.823 0.030 0.000 0.998 411 V HN 0.923 nan 8.190 nan 0.000 0.423 412 M N 5.965 125.623 119.600 0.097 0.000 2.181 412 M HA 0.667 5.147 4.480 0.001 0.000 0.323 412 M C -1.976 174.424 176.300 0.167 0.000 1.004 412 M CA -0.424 54.977 55.300 0.169 0.000 0.941 412 M CB 1.549 34.264 32.600 0.191 0.000 1.579 412 M HN 0.457 nan 8.290 nan 0.000 0.427 413 V N 5.956 125.988 119.914 0.196 0.000 2.409 413 V HA 0.373 4.493 4.120 0.001 0.000 0.290 413 V C -0.711 175.539 176.094 0.259 0.000 1.017 413 V CA -0.666 61.740 62.300 0.176 0.000 0.841 413 V CB 1.543 33.432 31.823 0.111 0.000 1.003 413 V HN 0.913 nan 8.190 nan 0.000 0.426 414 H N 4.967 124.121 119.070 0.140 0.000 2.457 414 H HA 0.776 5.332 4.556 0.001 0.000 0.335 414 H C -1.280 174.105 175.328 0.095 0.000 1.115 414 H CA -0.934 55.202 56.048 0.147 0.000 1.219 414 H CB 1.853 31.671 29.762 0.093 0.000 1.471 414 H HN 0.543 nan 8.280 nan 0.000 0.491 415 L N 6.770 128.359 121.223 0.610 0.000 2.410 415 L HA 0.482 4.822 4.340 0.001 0.000 0.270 415 L C -1.482 175.619 176.870 0.385 0.000 0.983 415 L CA -0.621 54.416 54.840 0.329 0.000 0.822 415 L CB 0.909 43.031 42.059 0.105 0.000 1.285 415 L HN 0.872 nan 8.230 nan 0.000 0.409 416 C N 2.000 121.441 119.300 0.234 0.000 2.880 416 C HA 1.001 5.462 4.460 0.001 0.000 0.320 416 C C -0.374 174.737 174.990 0.202 0.000 1.176 416 C CA -0.323 58.835 59.018 0.234 0.000 1.390 416 C CB 0.950 28.840 27.740 0.251 0.000 1.846 416 C HN 1.188 nan 8.230 nan 0.000 0.478 417 S N 0.302 116.121 115.700 0.199 0.000 2.656 417 S HA 0.635 5.105 4.470 0.001 0.000 0.265 417 S C 0.487 175.221 174.600 0.223 0.000 1.132 417 S CA 0.367 58.705 58.200 0.230 0.000 0.819 417 S CB 0.875 64.239 63.200 0.273 0.000 1.119 417 S HN 1.552 nan 8.310 nan 0.000 0.476 418 T N -0.187 114.542 114.554 0.291 0.000 3.107 418 T HA 0.391 4.742 4.350 0.001 0.000 0.249 418 T C 0.431 175.347 174.700 0.360 0.000 1.096 418 T CA 0.159 62.447 62.100 0.313 0.000 1.012 418 T CB -0.083 68.959 68.868 0.290 0.000 0.977 418 T HN 0.279 nan 8.240 nan 0.000 0.527 419 K N 2.108 122.683 120.400 0.292 0.000 2.920 419 K HA 0.316 4.637 4.320 0.001 0.000 0.175 419 K C -0.941 175.717 176.600 0.097 0.000 1.099 419 K CA -0.492 55.858 56.287 0.106 0.000 0.939 419 K CB 0.416 32.777 32.500 -0.231 0.000 1.148 419 K HN 0.277 nan 8.250 nan 0.000 0.613 420 I N 3.690 124.342 120.570 0.136 0.000 2.436 420 I HA 0.131 4.301 4.170 0.001 0.000 0.289 420 I C -2.045 174.137 176.117 0.110 0.000 1.083 420 I CA -2.040 59.309 61.300 0.082 0.000 1.372 420 I CB 0.233 38.350 38.000 0.194 0.000 1.408 420 I HN 0.028 nan 8.210 nan 0.000 0.516 421 P HA 0.237 nan 4.420 nan 0.000 0.274 421 P C -1.109 176.148 177.300 -0.071 0.000 1.291 421 P CA 0.088 63.161 63.100 -0.046 0.000 0.815 421 P CB -0.055 31.525 31.700 -0.200 0.000 0.897 422 Y N 1.572 121.834 120.300 -0.062 0.000 2.323 422 Y HA 0.231 4.781 4.550 0.001 0.000 0.331 422 Y C 1.952 177.833 175.900 -0.031 0.000 1.092 422 Y CA -0.380 57.690 58.100 -0.051 0.000 1.150 422 Y CB 1.851 40.275 38.460 -0.060 0.000 1.200 422 Y HN 0.290 nan 8.280 nan 0.000 0.472 423 K N 1.033 121.482 120.400 0.081 0.000 2.002 423 K HA -0.096 4.224 4.320 0.001 0.000 0.209 423 K C 0.727 177.366 176.600 0.066 0.000 1.048 423 K CA 1.261 57.576 56.287 0.047 0.000 0.930 423 K CB 0.108 32.619 32.500 0.018 0.000 0.714 423 K HN 0.589 nan 8.250 nan 0.000 0.438 424 S N -1.787 113.964 115.700 0.085 0.000 2.841 424 S HA 0.560 5.030 4.470 0.001 0.000 0.318 424 S C -1.464 173.190 174.600 0.090 0.000 1.127 424 S CA -0.458 57.787 58.200 0.075 0.000 0.883 424 S CB 1.465 64.701 63.200 0.060 0.000 1.271 424 S HN 0.275 nan 8.310 nan 0.000 0.567 425 A N 0.918 123.790 122.820 0.087 0.000 2.618 425 A HA 0.467 4.787 4.320 0.001 0.000 0.293 425 A C 1.120 178.782 177.584 0.130 0.000 1.413 425 A CA 0.387 52.491 52.037 0.111 0.000 1.074 425 A CB -1.862 17.207 19.000 0.116 0.000 1.087 425 A HN 1.900 nan 8.150 nan 0.000 0.553 426 G N 2.538 111.411 108.800 0.121 0.000 2.247 426 G HA2 -0.255 3.706 3.960 0.001 0.000 0.265 426 G HA3 -0.255 3.706 3.960 0.001 0.000 0.265 426 G C 0.353 175.327 174.900 0.124 0.000 0.861 426 G CA 0.747 45.917 45.100 0.117 0.000 1.289 426 G HN 0.828 nan 8.290 nan 0.000 0.403 427 K N 0.300 120.767 120.400 0.112 0.000 2.676 427 K HA 0.241 4.561 4.320 0.001 0.000 0.205 427 K C 0.740 177.407 176.600 0.113 0.000 1.084 427 K CA 0.015 56.357 56.287 0.092 0.000 1.057 427 K CB 0.782 33.324 32.500 0.069 0.000 0.791 427 K HN 0.612 nan 8.250 nan 0.000 0.484 428 E N 1.325 121.624 120.200 0.165 0.000 2.637 428 E HA -0.191 4.160 4.350 0.001 0.000 0.265 428 E C -1.157 175.517 176.600 0.124 0.000 1.073 428 E CA 0.750 57.261 56.400 0.184 0.000 0.778 428 E CB -1.077 28.726 29.700 0.172 0.000 1.362 428 E HN 0.463 nan 8.360 nan 0.000 0.413 429 S N -1.401 114.356 115.700 0.096 0.000 2.565 429 S HA 0.699 5.169 4.470 0.001 0.000 0.269 429 S C -0.124 174.404 174.600 -0.121 0.000 1.153 429 S CA -1.098 57.089 58.200 -0.020 0.000 0.835 429 S CB 1.311 64.508 63.200 -0.004 0.000 1.122 429 S HN 0.212 nan 8.310 nan 0.000 0.462 430 I N 1.549 122.009 120.570 -0.183 0.000 2.612 430 I HA 0.604 4.775 4.170 0.001 0.000 0.295 430 I C 0.802 176.825 176.117 -0.156 0.000 1.011 430 I CA -0.781 60.356 61.300 -0.271 0.000 1.326 430 I CB 1.179 39.022 38.000 -0.263 0.000 1.427 430 I HN 0.925 nan 8.210 nan 0.000 0.537 431 A N 3.835 126.555 122.820 -0.167 0.000 2.293 431 A HA 0.317 4.637 4.320 0.001 0.000 0.302 431 A C 0.278 177.794 177.584 -0.112 0.000 1.119 431 A CA -0.517 51.459 52.037 -0.101 0.000 0.823 431 A CB 0.272 19.227 19.000 -0.075 0.000 1.097 431 A HN 0.796 nan 8.150 nan 0.000 0.491 432 E N 1.216 121.375 120.200 -0.068 0.000 2.422 432 E HA 0.139 4.489 4.350 0.001 0.000 0.267 432 E C -0.724 175.836 176.600 -0.066 0.000 1.466 432 E CA -0.207 56.157 56.400 -0.060 0.000 1.767 432 E CB -0.020 29.664 29.700 -0.026 0.000 1.471 432 E HN 0.370 nan 8.360 nan 0.000 0.446 433 V N 2.439 122.280 119.914 -0.122 0.000 2.434 433 V HA -0.115 4.006 4.120 0.001 0.000 0.281 433 V C 1.740 177.777 176.094 -0.096 0.000 1.005 433 V CA 0.682 62.906 62.300 -0.128 0.000 1.089 433 V CB 0.543 32.156 31.823 -0.351 0.000 0.978 433 V HN 0.504 nan 8.190 nan 0.000 0.474 434 E N 4.750 124.942 120.200 -0.013 0.000 2.013 434 E HA -0.255 4.096 4.350 0.001 0.000 0.202 434 E C 1.816 178.420 176.600 0.007 0.000 1.018 434 E CA 2.067 58.468 56.400 0.001 0.000 0.834 434 E CB -0.072 29.645 29.700 0.028 0.000 0.770 434 E HN 0.835 nan 8.360 nan 0.000 0.459 435 N N 0.146 118.882 118.700 0.059 0.000 2.242 435 N HA -0.203 4.537 4.740 0.001 0.000 0.191 435 N C 2.022 177.577 175.510 0.076 0.000 1.005 435 N CA 0.800 53.914 53.050 0.108 0.000 0.877 435 N CB -0.076 38.537 38.487 0.211 0.000 0.983 435 N HN 0.264 nan 8.380 nan 0.000 0.439 436 I N 0.823 121.323 120.570 -0.116 0.000 2.235 436 I HA -0.213 3.957 4.170 0.001 0.000 0.241 436 I C 2.491 178.544 176.117 -0.108 0.000 1.085 436 I CA 0.845 61.978 61.300 -0.279 0.000 1.378 436 I CB -0.224 37.440 38.000 -0.561 0.000 1.076 436 I HN 0.174 nan 8.210 nan 0.000 0.415 437 E N 1.426 121.569 120.200 -0.095 0.000 2.187 437 E HA -0.285 4.065 4.350 0.001 0.000 0.199 437 E C 2.017 178.607 176.600 -0.016 0.000 1.004 437 E CA 1.528 57.897 56.400 -0.053 0.000 0.813 437 E CB 0.051 29.724 29.700 -0.045 0.000 0.736 437 E HN 0.346 nan 8.360 nan 0.000 0.468 438 K N -0.105 120.300 120.400 0.008 0.000 2.103 438 K HA -0.138 4.182 4.320 0.001 0.000 0.204 438 K C 2.071 178.694 176.600 0.038 0.000 1.052 438 K CA 1.333 57.633 56.287 0.022 0.000 0.945 438 K CB 0.017 32.537 32.500 0.033 0.000 0.722 438 K HN 0.104 nan 8.250 nan 0.000 0.443 439 E N 1.205 121.453 120.200 0.080 0.000 2.285 439 E HA -0.012 4.338 4.350 0.001 0.000 0.194 439 E C 1.646 178.290 176.600 0.073 0.000 0.997 439 E CA 0.420 56.883 56.400 0.104 0.000 0.845 439 E CB 0.040 29.876 29.700 0.226 0.000 0.782 439 E HN 0.204 nan 8.360 nan 0.000 0.491 440 I N 0.099 120.695 120.570 0.044 0.000 2.353 440 I HA -0.187 3.984 4.170 0.001 0.000 0.248 440 I C 2.296 178.412 176.117 -0.001 0.000 1.119 440 I CA 0.758 62.070 61.300 0.020 0.000 1.417 440 I CB -0.155 37.842 38.000 -0.005 0.000 1.078 440 I HN 0.093 nan 8.210 nan 0.000 0.421 441 K N 1.528 121.921 120.400 -0.013 0.000 1.978 441 K HA -0.185 4.136 4.320 0.001 0.000 0.221 441 K C 1.668 178.244 176.600 -0.041 0.000 1.036 441 K CA 2.162 58.426 56.287 -0.038 0.000 0.996 441 K CB -0.285 32.193 32.500 -0.036 0.000 0.755 441 K HN 0.196 nan 8.250 nan 0.000 0.445 442 N N 0.191 118.874 118.700 -0.027 0.000 2.271 442 N HA -0.367 4.374 4.740 0.001 0.000 0.192 442 N C 1.764 177.255 175.510 -0.032 0.000 0.906 442 N CA 1.696 54.731 53.050 -0.025 0.000 0.920 442 N CB -0.445 38.039 38.487 -0.006 0.000 1.064 442 N HN 0.421 nan 8.380 nan 0.000 0.752 443 A N 0.789 123.600 122.820 -0.015 0.000 1.917 443 A HA -0.153 4.167 4.320 0.001 0.000 0.219 443 A C 2.227 179.794 177.584 -0.028 0.000 1.182 443 A CA 1.370 53.401 52.037 -0.009 0.000 0.633 443 A CB -0.735 18.273 19.000 0.013 0.000 0.819 443 A HN 0.244 nan 8.150 nan 0.000 0.448 444 L N -1.405 119.790 121.223 -0.047 0.000 2.056 444 L HA -0.179 4.162 4.340 0.001 0.000 0.207 444 L C 2.886 179.655 176.870 -0.168 0.000 1.078 444 L CA 1.574 56.367 54.840 -0.079 0.000 0.749 444 L CB -0.353 41.649 42.059 -0.094 0.000 0.901 444 L HN 0.411 nan 8.230 nan 0.000 0.433 445 M N -1.026 118.460 119.600 -0.190 0.000 2.080 445 M HA -0.272 4.208 4.480 0.001 0.000 0.260 445 M C 2.130 178.331 176.300 -0.164 0.000 1.068 445 M CA 1.704 56.857 55.300 -0.245 0.000 1.109 445 M CB -0.433 32.099 32.600 -0.113 0.000 1.342 445 M HN 0.188 nan 8.290 nan 0.000 0.405 446 E N -0.076 120.076 120.200 -0.080 0.000 2.333 446 E HA -0.156 4.195 4.350 0.001 0.000 0.198 446 E C 1.752 178.336 176.600 -0.027 0.000 1.007 446 E CA 1.368 57.745 56.400 -0.037 0.000 0.845 446 E CB 0.101 29.791 29.700 -0.016 0.000 0.766 446 E HN 0.533 nan 8.360 nan 0.000 0.507 447 V N -2.444 117.442 119.914 -0.046 0.000 2.521 447 V HA 0.147 4.268 4.120 0.001 0.000 0.239 447 V C 2.340 178.412 176.094 -0.037 0.000 1.053 447 V CA 0.851 63.148 62.300 -0.006 0.000 1.073 447 V CB -0.799 31.036 31.823 0.019 0.000 0.746 447 V HN 0.131 nan 8.190 nan 0.000 0.476 448 A N 2.179 124.904 122.820 -0.158 0.000 1.958 448 A HA -0.276 4.045 4.320 0.001 0.000 0.221 448 A C 2.408 179.851 177.584 -0.235 0.000 1.178 448 A CA 2.618 54.482 52.037 -0.290 0.000 0.642 448 A CB -0.719 17.763 19.000 -0.863 0.000 0.816 448 A HN 0.782 nan 8.150 nan 0.000 0.453 449 R N -0.639 119.766 120.500 -0.158 0.000 2.299 449 R HA 0.107 4.448 4.340 0.001 0.000 0.197 449 R C 1.414 177.748 176.300 0.056 0.000 0.971 449 R CA 1.100 57.242 56.100 0.070 0.000 1.030 449 R CB -0.185 30.191 30.300 0.127 0.000 0.932 449 R HN 0.415 nan 8.270 nan 0.000 0.477 450 K N 0.277 120.703 120.400 0.044 0.000 2.305 450 K HA -0.009 4.312 4.320 0.001 0.000 0.199 450 K C 1.697 178.308 176.600 0.018 0.000 1.047 450 K CA 0.393 56.730 56.287 0.083 0.000 0.976 450 K CB 0.047 32.646 32.500 0.164 0.000 0.765 450 K HN 0.079 nan 8.250 nan 0.000 0.474 451 L N 2.048 123.273 121.223 0.005 0.000 2.072 451 L HA -0.115 4.226 4.340 0.001 0.000 0.205 451 L C 2.212 179.042 176.870 -0.066 0.000 1.079 451 L CA 1.767 56.555 54.840 -0.086 0.000 0.752 451 L CB -0.288 41.730 42.059 -0.070 0.000 0.906 451 L HN -0.017 nan 8.230 nan 0.000 0.436 452 K N -1.011 119.400 120.400 0.019 0.000 2.147 452 K HA -0.269 4.052 4.320 0.001 0.000 0.205 452 K C 2.129 178.724 176.600 -0.008 0.000 1.049 452 K CA 1.589 57.893 56.287 0.029 0.000 0.936 452 K CB -0.074 32.484 32.500 0.096 0.000 0.722 452 K HN 0.386 nan 8.250 nan 0.000 0.446 453 Q N 0.157 119.951 119.800 -0.009 0.000 1.993 453 Q HA -0.243 4.098 4.340 0.001 0.000 0.202 453 Q C 1.953 177.920 176.000 -0.054 0.000 0.984 453 Q CA 2.117 57.909 55.803 -0.019 0.000 0.837 453 Q CB -0.689 28.054 28.738 0.009 0.000 0.902 453 Q HN 0.514 nan 8.270 nan 0.000 0.423 454 Y N 0.650 120.797 120.300 -0.254 0.000 2.207 454 Y HA -0.184 4.367 4.550 0.001 0.000 0.287 454 Y C 1.473 177.258 175.900 -0.191 0.000 1.156 454 Y CA 1.654 59.562 58.100 -0.320 0.000 1.182 454 Y CB -0.137 37.851 38.460 -0.787 0.000 0.979 454 Y HN 0.334 nan 8.280 nan 0.000 0.521 455 L N -1.361 119.832 121.223 -0.050 0.000 2.645 455 L HA 0.318 4.658 4.340 0.001 0.000 0.234 455 L C 1.564 178.374 176.870 -0.100 0.000 1.165 455 L CA 1.272 56.074 54.840 -0.063 0.000 0.944 455 L CB -0.283 41.797 42.059 0.034 0.000 1.149 455 L HN 0.116 nan 8.230 nan 0.000 0.446 456 S N -0.963 114.663 115.700 -0.122 0.000 2.505 456 S HA 0.177 4.647 4.470 0.001 0.000 0.216 456 S C 1.492 176.017 174.600 -0.125 0.000 1.018 456 S CA -0.030 58.111 58.200 -0.097 0.000 0.911 456 S CB 0.055 63.215 63.200 -0.066 0.000 0.818 456 S HN 0.559 nan 8.310 nan 0.000 0.497 457 E N 0.619 120.705 120.200 -0.190 0.000 2.481 457 E HA 0.165 4.515 4.350 0.001 0.000 0.198 457 E C 1.277 177.720 176.600 -0.262 0.000 1.027 457 E CA 0.106 56.385 56.400 -0.202 0.000 0.900 457 E CB 0.396 29.977 29.700 -0.197 0.000 0.993 457 E HN 0.441 nan 8.360 nan 0.000 0.482 458 K N 0.894 121.105 120.400 -0.314 0.000 2.244 458 K HA 0.127 4.447 4.320 0.001 0.000 0.200 458 K C 2.047 178.564 176.600 -0.139 0.000 1.052 458 K CA 0.118 56.246 56.287 -0.265 0.000 0.980 458 K CB 0.422 32.744 32.500 -0.296 0.000 0.838 458 K HN -0.151 nan 8.250 nan 0.000 0.481 459 R N 0.415 120.846 120.500 -0.116 0.000 2.148 459 R HA -0.015 4.325 4.340 0.001 0.000 0.223 459 R C 2.077 178.330 176.300 -0.079 0.000 1.088 459 R CA 0.770 56.825 56.100 -0.076 0.000 0.985 459 R CB 0.123 30.387 30.300 -0.061 0.000 0.880 459 R HN -0.024 nan 8.270 nan 0.000 0.451 460 K N 1.004 121.347 120.400 -0.095 0.000 2.001 460 K HA -0.131 4.190 4.320 0.001 0.000 0.208 460 K C 1.799 178.349 176.600 -0.084 0.000 1.048 460 K CA 1.291 57.526 56.287 -0.087 0.000 0.932 460 K CB -0.084 32.362 32.500 -0.090 0.000 0.715 460 K HN 0.096 nan 8.250 nan 0.000 0.437 461 E N 0.747 120.893 120.200 -0.091 0.000 2.204 461 E HA -0.187 4.163 4.350 0.001 0.000 0.195 461 E C 1.766 178.326 176.600 -0.067 0.000 0.990 461 E CA 1.119 57.472 56.400 -0.078 0.000 0.821 461 E CB 0.213 29.863 29.700 -0.083 0.000 0.750 461 E HN 0.382 nan 8.360 nan 0.000 0.477 462 Q N -0.503 119.257 119.800 -0.067 0.000 2.398 462 Q HA -0.085 4.256 4.340 0.001 0.000 0.204 462 Q C 1.626 177.590 176.000 -0.060 0.000 0.932 462 Q CA 0.454 56.224 55.803 -0.055 0.000 0.916 462 Q CB 0.262 28.973 28.738 -0.046 0.000 1.024 462 Q HN 0.036 nan 8.270 nan 0.000 0.504 463 E N 0.804 120.962 120.200 -0.069 0.000 2.158 463 E HA -0.051 4.300 4.350 0.001 0.000 0.191 463 E C 1.595 178.137 176.600 -0.097 0.000 0.982 463 E CA 1.030 57.383 56.400 -0.078 0.000 0.823 463 E CB -0.005 29.649 29.700 -0.077 0.000 0.766 463 E HN 0.325 nan 8.360 nan 0.000 0.468 464 A N 1.096 123.860 122.820 -0.093 0.000 1.828 464 A HA -0.186 4.134 4.320 0.001 0.000 0.215 464 A C 2.004 179.525 177.584 -0.104 0.000 1.203 464 A CA 1.745 53.718 52.037 -0.105 0.000 0.614 464 A CB -0.566 18.382 19.000 -0.086 0.000 0.844 464 A HN 0.163 nan 8.150 nan 0.000 0.445 465 K N -0.545 119.809 120.400 -0.077 0.000 2.442 465 K HA -0.177 4.144 4.320 0.001 0.000 0.200 465 K C 1.931 178.489 176.600 -0.071 0.000 1.045 465 K CA 1.500 57.748 56.287 -0.065 0.000 0.937 465 K CB -0.096 32.377 32.500 -0.046 0.000 0.757 465 K HN 0.489 nan 8.250 nan 0.000 0.474 466 K N 0.716 121.065 120.400 -0.085 0.000 2.099 466 K HA -0.048 4.272 4.320 0.001 0.000 0.203 466 K C 1.585 178.111 176.600 -0.123 0.000 1.047 466 K CA 0.943 57.179 56.287 -0.085 0.000 0.963 466 K CB 0.304 32.758 32.500 -0.075 0.000 0.759 466 K HN -0.052 nan 8.250 nan 0.000 0.451 467 K N 0.524 120.818 120.400 -0.178 0.000 1.992 467 K HA -0.063 4.257 4.320 0.001 0.000 0.210 467 K C 1.848 178.267 176.600 -0.302 0.000 1.036 467 K CA 0.902 57.006 56.287 -0.304 0.000 0.946 467 K CB -0.436 31.812 32.500 -0.419 0.000 0.742 467 K HN -0.019 nan 8.250 nan 0.000 0.442 468 L N 2.011 123.074 121.223 -0.266 0.000 2.369 468 L HA -0.194 4.146 4.340 0.001 0.000 0.220 468 L C 1.811 178.634 176.870 -0.077 0.000 1.119 468 L CA 1.324 56.065 54.840 -0.165 0.000 0.780 468 L CB -0.342 41.648 42.059 -0.115 0.000 0.906 468 L HN 0.264 nan 8.230 nan 0.000 0.442 469 L N -1.454 119.719 121.223 -0.083 0.000 2.084 469 L HA 0.031 4.371 4.340 0.001 0.000 0.202 469 L C 2.483 179.324 176.870 -0.049 0.000 1.074 469 L CA 1.342 56.154 54.840 -0.046 0.000 0.757 469 L CB -0.483 41.550 42.059 -0.044 0.000 0.918 469 L HN 0.198 nan 8.230 nan 0.000 0.444 470 A N -0.728 122.029 122.820 -0.105 0.000 1.940 470 A HA -0.259 4.062 4.320 0.001 0.000 0.219 470 A C 2.050 179.479 177.584 -0.258 0.000 1.176 470 A CA 1.692 53.588 52.037 -0.235 0.000 0.631 470 A CB -1.037 17.783 19.000 -0.300 0.000 0.814 470 A HN 0.576 nan 8.150 nan 0.000 0.446 471 Y N -0.158 119.965 120.300 -0.294 0.000 2.181 471 Y HA -0.074 4.476 4.550 0.001 0.000 0.288 471 Y C 2.156 178.026 175.900 -0.049 0.000 1.146 471 Y CA 0.519 58.512 58.100 -0.178 0.000 1.164 471 Y CB -0.680 37.717 38.460 -0.104 0.000 0.982 471 Y HN 0.186 nan 8.280 nan 0.000 0.515 472 L N -0.217 121.079 121.223 0.121 0.000 2.349 472 L HA -0.263 4.077 4.340 0.001 0.000 0.220 472 L C 1.847 178.783 176.870 0.109 0.000 1.130 472 L CA 1.509 56.404 54.840 0.091 0.000 0.791 472 L CB -0.310 41.786 42.059 0.061 0.000 0.918 472 L HN 0.274 nan 8.230 nan 0.000 0.444 473 K N -1.762 118.735 120.400 0.161 0.000 2.334 473 K HA -0.021 4.299 4.320 0.001 0.000 0.195 473 K C 1.323 178.168 176.600 0.409 0.000 1.045 473 K CA 0.461 56.914 56.287 0.277 0.000 1.004 473 K CB 0.335 33.051 32.500 0.359 0.000 0.837 473 K HN 0.152 nan 8.250 nan 0.000 0.510 474 Y N -0.012 120.271 120.300 -0.027 0.000 2.458 474 Y HA 0.219 4.769 4.550 0.001 0.000 0.254 474 Y C 1.550 177.377 175.900 -0.122 0.000 1.120 474 Y CA -0.422 57.627 58.100 -0.085 0.000 1.282 474 Y CB 0.085 38.459 38.460 -0.144 0.000 1.109 474 Y HN -0.078 nan 8.280 nan 0.000 0.526 475 I N 0.920 121.519 120.570 0.049 0.000 3.427 475 I HA -0.011 4.160 4.170 0.001 0.000 0.288 475 I C -0.778 175.303 176.117 -0.058 0.000 1.249 475 I CA -0.004 61.277 61.300 -0.031 0.000 1.421 475 I CB -0.805 37.178 38.000 -0.028 0.000 1.086 475 I HN -0.038 nan 8.210 nan 0.000 0.448 476 P HA -0.070 nan 4.420 nan 0.000 0.219 476 P C 1.264 178.509 177.300 -0.091 0.000 1.154 476 P CA 1.312 64.349 63.100 -0.105 0.000 0.826 476 P CB 0.176 31.859 31.700 -0.028 0.000 0.795 477 E N 0.482 120.659 120.200 -0.038 0.000 2.015 477 E HA -0.097 4.254 4.350 0.001 0.000 0.191 477 E C 2.196 178.779 176.600 -0.028 0.000 0.991 477 E CA 1.474 57.858 56.400 -0.026 0.000 0.802 477 E CB -1.358 28.305 29.700 -0.061 0.000 0.759 477 E HN 0.190 nan 8.360 nan 0.000 0.447 478 V N -0.432 119.454 119.914 -0.047 0.000 2.720 478 V HA -0.162 3.958 4.120 0.001 0.000 0.256 478 V C 2.134 178.208 176.094 -0.033 0.000 1.082 478 V CA 1.815 64.094 62.300 -0.034 0.000 1.101 478 V CB -0.446 31.346 31.823 -0.050 0.000 0.693 478 V HN -0.019 nan 8.190 nan 0.000 0.479 479 S N 0.636 116.287 115.700 -0.083 0.000 2.335 479 S HA -0.154 4.316 4.470 0.001 0.000 0.216 479 S C 2.021 176.570 174.600 -0.085 0.000 1.032 479 S CA 1.926 60.042 58.200 -0.139 0.000 1.000 479 S CB -0.520 62.502 63.200 -0.298 0.000 0.928 479 S HN 0.746 nan 8.310 nan 0.000 0.434 480 R N 1.201 121.659 120.500 -0.070 0.000 2.097 480 R HA -0.143 4.197 4.340 0.001 0.000 0.236 480 R C 2.387 178.794 176.300 0.178 0.000 1.135 480 R CA 2.044 58.295 56.100 0.252 0.000 0.934 480 R CB -0.750 29.817 30.300 0.445 0.000 0.846 480 R HN 0.295 nan 8.270 nan 0.000 0.431 481 S N 1.036 116.811 115.700 0.125 0.000 2.380 481 S HA -0.209 4.261 4.470 0.001 0.000 0.229 481 S C 1.922 176.662 174.600 0.233 0.000 1.050 481 S CA 1.812 60.102 58.200 0.150 0.000 1.100 481 S CB -0.407 62.866 63.200 0.121 0.000 0.984 481 S HN 0.342 nan 8.310 nan 0.000 0.434 482 L N 0.661 121.984 121.223 0.167 0.000 2.353 482 L HA -0.130 4.210 4.340 0.001 0.000 0.220 482 L C 2.420 179.402 176.870 0.186 0.000 1.133 482 L CA 0.902 55.841 54.840 0.166 0.000 0.798 482 L CB -0.421 41.666 42.059 0.047 0.000 0.922 482 L HN 0.356 nan 8.230 nan 0.000 0.445 483 A N -1.124 121.794 122.820 0.164 0.000 1.935 483 A HA -0.109 4.212 4.320 0.001 0.000 0.214 483 A C 2.295 179.962 177.584 0.138 0.000 1.178 483 A CA 1.583 53.711 52.037 0.152 0.000 0.640 483 A CB -0.620 18.490 19.000 0.183 0.000 0.825 483 A HN 0.328 nan 8.150 nan 0.000 0.447 484 T N -0.310 114.316 114.554 0.119 0.000 2.803 484 T HA -0.152 4.198 4.350 0.001 0.000 0.269 484 T C 1.456 176.143 174.700 -0.022 0.000 1.052 484 T CA 1.579 63.688 62.100 0.016 0.000 1.136 484 T CB -0.476 68.357 68.868 -0.057 0.000 0.864 484 T HN 0.416 nan 8.240 nan 0.000 0.467 485 F N 0.316 120.279 119.950 0.021 0.000 2.216 485 F HA 0.012 4.539 4.527 0.001 0.000 0.300 485 F C 1.835 177.643 175.800 0.013 0.000 1.085 485 F CA 0.442 58.450 58.000 0.013 0.000 1.326 485 F CB -0.380 38.626 39.000 0.010 0.000 1.027 485 F HN 0.070 nan 8.300 nan 0.000 0.497 486 L N -0.115 121.219 121.223 0.185 0.000 1.863 486 L HA 0.016 4.356 4.340 0.001 0.000 0.225 486 L C 1.296 178.207 176.870 0.068 0.000 1.098 486 L CA 1.339 56.246 54.840 0.112 0.000 0.814 486 L CB -1.193 40.919 42.059 0.088 0.000 0.888 486 L HN -0.047 nan 8.230 nan 0.000 0.431 487 A N -1.135 121.713 122.820 0.048 0.000 2.409 487 A HA 0.314 4.634 4.320 0.001 0.000 0.267 487 A C 1.197 178.785 177.584 0.006 0.000 1.127 487 A CA 0.303 52.354 52.037 0.025 0.000 0.795 487 A CB 0.266 19.279 19.000 0.020 0.000 1.061 487 A HN 0.486 nan 8.150 nan 0.000 0.502 488 S N 2.545 118.242 115.700 -0.006 0.000 2.414 488 S HA 0.050 4.520 4.470 0.001 0.000 0.227 488 S C 1.268 175.851 174.600 -0.029 0.000 1.022 488 S CA 0.578 58.761 58.200 -0.030 0.000 0.958 488 S CB -0.238 62.945 63.200 -0.028 0.000 0.797 488 S HN 1.088 nan 8.310 nan 0.000 0.493 489 G N 1.842 110.631 108.800 -0.017 0.000 2.442 489 G HA2 0.145 4.105 3.960 0.001 0.000 0.249 489 G HA3 0.145 4.105 3.960 0.001 0.000 0.249 489 G C 0.091 174.979 174.900 -0.020 0.000 1.263 489 G CA -0.532 44.557 45.100 -0.017 0.000 0.846 489 G HN 0.219 nan 8.290 nan 0.000 0.555 490 N N 0.849 119.535 118.700 -0.024 0.000 2.542 490 N HA 0.019 4.760 4.740 0.001 0.000 0.234 490 N C 1.075 176.569 175.510 -0.028 0.000 1.257 490 N CA 0.156 53.189 53.050 -0.030 0.000 0.883 490 N CB 0.358 38.825 38.487 -0.033 0.000 1.197 490 N HN 0.415 nan 8.380 nan 0.000 0.488 491 K N -0.214 120.174 120.400 -0.020 0.000 2.403 491 K HA 0.170 4.491 4.320 0.001 0.000 0.199 491 K C 1.211 177.803 176.600 -0.013 0.000 1.199 491 K CA 0.381 56.657 56.287 -0.017 0.000 0.924 491 K CB 0.458 32.951 32.500 -0.011 0.000 1.137 491 K HN -0.096 nan 8.250 nan 0.000 0.510 492 E N 1.099 121.297 120.200 -0.003 0.000 2.358 492 E HA -0.030 4.321 4.350 0.001 0.000 0.195 492 E C 1.566 178.176 176.600 0.017 0.000 1.010 492 E CA 0.440 56.847 56.400 0.012 0.000 0.856 492 E CB -0.274 29.440 29.700 0.023 0.000 0.795 492 E HN 0.328 nan 8.360 nan 0.000 0.504 493 L N -0.673 120.546 121.223 -0.006 0.000 2.040 493 L HA -0.294 4.046 4.340 0.001 0.000 0.228 493 L C 2.128 178.971 176.870 -0.045 0.000 1.092 493 L CA 2.425 57.251 54.840 -0.024 0.000 0.805 493 L CB -1.487 40.529 42.059 -0.072 0.000 0.905 493 L HN 0.163 nan 8.230 nan 0.000 0.443 494 V N -3.856 116.007 119.914 -0.086 0.000 3.541 494 V HA 0.047 4.167 4.120 0.001 0.000 0.267 494 V C 2.284 178.399 176.094 0.034 0.000 1.213 494 V CA 1.137 63.368 62.300 -0.114 0.000 1.149 494 V CB 0.042 31.783 31.823 -0.137 0.000 0.822 494 V HN 0.607 nan 8.190 nan 0.000 0.462 495 S N 0.067 115.796 115.700 0.048 0.000 2.412 495 S HA 0.014 4.484 4.470 0.001 0.000 0.223 495 S C 2.033 176.688 174.600 0.092 0.000 1.048 495 S CA 0.496 58.733 58.200 0.062 0.000 0.954 495 S CB -0.094 63.127 63.200 0.034 0.000 0.840 495 S HN 0.524 nan 8.310 nan 0.000 0.503 496 K N 0.494 120.953 120.400 0.099 0.000 2.057 496 K HA -0.034 4.286 4.320 0.001 0.000 0.206 496 K C 1.651 178.338 176.600 0.144 0.000 1.050 496 K CA 0.831 57.179 56.287 0.101 0.000 0.935 496 K CB -1.013 31.541 32.500 0.090 0.000 0.715 496 K HN 0.445 nan 8.250 nan 0.000 0.439 497 Y N 2.510 122.821 120.300 0.019 0.000 1.740 497 Y HA -0.414 4.136 4.550 0.001 0.000 0.194 497 Y C 2.566 178.478 175.900 0.019 0.000 1.024 497 Y CA 2.437 60.548 58.100 0.020 0.000 0.930 497 Y CB -0.794 37.675 38.460 0.015 0.000 0.802 497 Y HN 0.201 nan 8.280 nan 0.000 0.571 498 Q N -0.256 119.658 119.800 0.190 0.000 2.124 498 Q HA -0.206 4.134 4.340 0.001 0.000 0.202 498 Q C 1.614 177.628 176.000 0.023 0.000 0.977 498 Q CA 1.595 57.438 55.803 0.067 0.000 0.850 498 Q CB -0.489 28.321 28.738 0.119 0.000 0.901 498 Q HN 0.799 nan 8.270 nan 0.000 0.429 499 N N -0.023 118.699 118.700 0.038 0.000 2.626 499 N HA -0.137 4.603 4.740 0.001 0.000 0.193 499 N C 0.366 175.877 175.510 0.002 0.000 1.213 499 N CA 0.892 53.951 53.050 0.014 0.000 0.914 499 N CB 0.216 38.714 38.487 0.018 0.000 0.994 499 N HN 0.292 nan 8.380 nan 0.000 0.447 500 E N -0.643 119.554 120.200 -0.005 0.000 2.665 500 E HA 0.221 4.571 4.350 0.001 0.000 0.225 500 E C 1.382 177.965 176.600 -0.029 0.000 0.922 500 E CA -0.407 55.989 56.400 -0.008 0.000 1.242 500 E CB -0.433 29.267 29.700 0.002 0.000 1.197 500 E HN 0.179 nan 8.360 nan 0.000 0.581 501 I N 1.781 122.308 120.570 -0.071 0.000 2.090 501 I HA -0.288 3.883 4.170 0.001 0.000 0.236 501 I C 2.189 178.295 176.117 -0.018 0.000 1.064 501 I CA 2.126 63.371 61.300 -0.093 0.000 1.324 501 I CB -0.320 37.590 38.000 -0.151 0.000 1.044 501 I HN 0.306 nan 8.210 nan 0.000 0.399 502 S N 0.062 115.759 115.700 -0.004 0.000 2.423 502 S HA -0.225 4.246 4.470 0.001 0.000 0.231 502 S C 1.760 176.395 174.600 0.058 0.000 1.014 502 S CA 1.314 59.530 58.200 0.027 0.000 0.965 502 S CB -0.332 62.873 63.200 0.009 0.000 0.785 502 S HN 0.403 nan 8.310 nan 0.000 0.495 503 E N 2.370 122.589 120.200 0.032 0.000 2.038 503 E HA -0.016 4.335 4.350 0.001 0.000 0.195 503 E C 2.148 178.880 176.600 0.220 0.000 1.000 503 E CA 1.744 58.185 56.400 0.069 0.000 0.803 503 E CB -1.317 28.399 29.700 0.027 0.000 0.750 503 E HN 0.495 nan 8.360 nan 0.000 0.448 504 G N 1.304 110.175 108.800 0.118 0.000 2.545 504 G HA2 -0.304 3.656 3.960 0.001 0.000 0.217 504 G HA3 -0.304 3.656 3.960 0.001 0.000 0.217 504 G C 1.677 176.655 174.900 0.129 0.000 1.218 504 G CA 1.246 46.404 45.100 0.098 0.000 0.787 504 G HN 0.336 nan 8.290 nan 0.000 0.571 505 L N -0.043 121.246 121.223 0.110 0.000 2.082 505 L HA -0.268 4.072 4.340 0.001 0.000 0.223 505 L C 2.740 179.702 176.870 0.154 0.000 1.086 505 L CA 2.415 57.325 54.840 0.117 0.000 0.793 505 L CB -0.579 41.539 42.059 0.098 0.000 0.896 505 L HN 0.494 nan 8.230 nan 0.000 0.441 506 F N 0.594 120.553 119.950 0.015 0.000 2.186 506 F HA -0.175 4.353 4.527 0.001 0.000 0.299 506 F C 2.342 178.153 175.800 0.019 0.000 1.090 506 F CA 1.235 59.244 58.000 0.014 0.000 1.307 506 F CB -0.262 38.743 39.000 0.008 0.000 1.019 506 F HN -0.216 nan 8.300 nan 0.000 0.489 507 K N 0.642 120.779 120.400 -0.437 0.000 2.520 507 K HA -0.077 4.243 4.320 0.001 0.000 0.197 507 K C 1.498 177.933 176.600 -0.276 0.000 1.043 507 K CA 0.762 56.724 56.287 -0.541 0.000 0.944 507 K CB -0.380 32.036 32.500 -0.140 0.000 0.770 507 K HN 0.339 nan 8.250 nan 0.000 0.480 508 L N 0.078 121.216 121.223 -0.142 0.000 2.249 508 L HA 0.082 4.423 4.340 0.001 0.000 0.207 508 L C 1.291 178.109 176.870 -0.086 0.000 1.090 508 L CA 0.841 55.661 54.840 -0.033 0.000 0.802 508 L CB -0.740 41.374 42.059 0.092 0.000 0.947 508 L HN 0.224 nan 8.230 nan 0.000 0.453 509 I N -3.341 117.157 120.570 -0.120 0.000 3.472 509 I HA 0.031 4.201 4.170 0.001 0.000 0.313 509 I C 1.989 178.020 176.117 -0.142 0.000 1.173 509 I CA 0.462 61.700 61.300 -0.104 0.000 1.198 509 I CB -1.026 36.941 38.000 -0.054 0.000 0.992 509 I HN -0.081 nan 8.210 nan 0.000 0.538 510 S N 1.871 117.473 115.700 -0.164 0.000 2.345 510 S HA -0.115 4.356 4.470 0.001 0.000 0.220 510 S C 2.091 176.636 174.600 -0.091 0.000 1.031 510 S CA 1.597 59.715 58.200 -0.137 0.000 0.996 510 S CB -0.045 63.080 63.200 -0.126 0.000 0.882 510 S HN 0.702 nan 8.310 nan 0.000 0.445 511 K N 0.855 121.204 120.400 -0.085 0.000 2.020 511 K HA 0.140 4.460 4.320 0.001 0.000 0.206 511 K C -0.024 176.531 176.600 -0.075 0.000 1.038 511 K CA 0.866 57.106 56.287 -0.077 0.000 0.947 511 K CB -0.258 32.190 32.500 -0.087 0.000 0.744 511 K HN 0.083 nan 8.250 nan 0.000 0.442 512 K N 0.704 121.054 120.400 -0.082 0.000 2.378 512 K HA 0.422 4.742 4.320 0.001 0.000 0.252 512 K C -1.293 175.273 176.600 -0.057 0.000 0.931 512 K CA -0.528 55.717 56.287 -0.071 0.000 0.794 512 K CB 1.974 34.423 32.500 -0.084 0.000 1.181 512 K HN -0.093 nan 8.250 nan 0.000 0.425 513 L N 2.805 124.003 121.223 -0.041 0.000 2.255 513 L HA 0.459 4.799 4.340 0.001 0.000 0.289 513 L C -0.971 175.887 176.870 -0.019 0.000 1.046 513 L CA 0.220 55.045 54.840 -0.024 0.000 0.816 513 L CB 0.592 42.642 42.059 -0.015 0.000 1.197 513 L HN 0.544 nan 8.230 nan 0.000 0.427 514 D N 2.259 122.651 120.400 -0.013 0.000 2.769 514 D HA 0.325 4.966 4.640 0.001 0.000 0.219 514 D C -1.632 174.670 176.300 0.004 0.000 1.245 514 D CA -0.403 53.592 54.000 -0.008 0.000 0.801 514 D CB 2.400 43.189 40.800 -0.018 0.000 1.598 514 D HN 0.115 nan 8.370 nan 0.000 0.485 515 L N 4.406 125.634 121.223 0.008 0.000 2.276 515 L HA 0.534 4.875 4.340 0.001 0.000 0.286 515 L C -1.214 175.663 176.870 0.011 0.000 1.024 515 L CA -0.528 54.321 54.840 0.015 0.000 0.826 515 L CB 0.477 42.547 42.059 0.018 0.000 1.211 515 L HN 0.405 nan 8.230 nan 0.000 0.422 516 I N 2.494 123.071 120.570 0.012 0.000 2.499 516 I HA 0.502 4.672 4.170 0.001 0.000 0.288 516 I C -1.126 174.999 176.117 0.014 0.000 1.048 516 I CA -0.799 60.507 61.300 0.009 0.000 1.062 516 I CB 1.816 39.818 38.000 0.003 0.000 1.238 516 I HN 0.424 nan 8.210 nan 0.000 0.426 517 N N 6.620 125.328 118.700 0.013 0.000 2.483 517 N HA 0.525 5.265 4.740 0.001 0.000 0.267 517 N C -1.139 174.380 175.510 0.015 0.000 0.998 517 N CA -0.230 52.830 53.050 0.016 0.000 0.918 517 N CB 2.793 41.290 38.487 0.016 0.000 1.215 517 N HN 0.806 nan 8.380 nan 0.000 0.500 518 I N 2.333 122.913 120.570 0.017 0.000 2.439 518 I HA 0.294 4.465 4.170 0.001 0.000 0.285 518 I C -0.517 175.611 176.117 0.018 0.000 1.021 518 I CA -0.428 60.881 61.300 0.015 0.000 1.091 518 I CB 0.700 38.708 38.000 0.013 0.000 1.242 518 I HN 0.462 nan 8.210 nan 0.000 0.439 519 E N 0.000 120.210 120.200 0.017 0.000 2.725 519 E HA 0.000 4.350 4.350 0.001 0.000 0.291 519 E CA 0.000 56.411 56.400 0.018 0.000 0.976 519 E CB 0.000 29.711 29.700 0.018 0.000 0.812 519 E HN 0.000 nan 8.360 nan 0.000 0.440