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 1z90_1_A DATA FIRST_RESID 6 DATA SEQUENCE ENLPQLKSAV DGLTEMSESE KSGFISLVSR YLSGXXXXIE WSKIQTPTDE DATA SEQUENCE IVVPYEKMTP VSQDVAETKN LLDKLVVLKL NGGLGTTMGC TGPKSVIEVR DATA SEQUENCE DGLTFLDLIV IQIENLNNKY GCKVPLVLMN SFNTHDDTHK IVEKYTNSNV DATA SEQUENCE DIHTFNQSKY PRVVADEFVP WPSKGKTDKE GWYPPGHGDV FPALMNSGKL DATA SEQUENCE DTFLSQGKEY VFVANSDNLG AIVDLTILKH LIQNKNEYCM EVTPKTLADV DATA SEQUENCE KGGTLISYEG KVQLLEIAQV PDEHVNEFKS IEKFKIFNTN NLWVNLKAIK DATA SEQUENCE KLVEADALKM EIIPNPKEVD GVKVLQLETA AGAAIRFFDN AIGVNVPRSR DATA SEQUENCE FLPVKASSDL LLVQSDLYTL VDGFVTRNKA RTNPSNPSIE LGPEFKKVAT DATA SEQUENCE FLSRFKSIPS IVELDSLKVS GDVWFGSSIV LKGKVTVAAK SGVKLEIPDR DATA SEQUENCE AVVENKNING PEDL 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 6 E HA 0.000 nan 4.350 nan 0.000 0.291 6 E C 0.000 176.557 176.600 -0.071 0.000 1.382 6 E CA 0.000 56.304 56.400 -0.160 0.000 0.976 6 E CB 0.000 29.629 29.700 -0.119 0.000 0.812 7 N N -0.253 118.398 118.700 -0.082 0.000 6.506 7 N HA -0.224 4.539 4.740 0.038 0.000 0.396 7 N C 0.240 175.737 175.510 -0.021 0.000 0.931 7 N CA 1.833 54.857 53.050 -0.043 0.000 1.204 7 N CB -0.874 37.600 38.487 -0.022 0.000 0.829 7 N HN 0.509 nan 8.380 nan 0.000 0.351 8 L N -2.567 118.653 121.223 -0.004 0.000 2.541 8 L HA 0.488 4.850 4.340 0.038 0.000 0.187 8 L C -1.109 175.776 176.870 0.025 0.000 1.098 8 L CA -0.019 54.826 54.840 0.008 0.000 0.846 8 L CB -1.252 40.806 42.059 -0.001 0.000 1.151 8 L HN 0.361 nan 8.230 nan 0.000 0.492 9 P HA -0.047 nan 4.420 nan 0.000 0.225 9 P C 1.467 178.789 177.300 0.036 0.000 1.156 9 P CA 0.963 64.078 63.100 0.025 0.000 0.787 9 P CB 0.116 31.827 31.700 0.018 0.000 0.802 10 Q N -0.067 119.758 119.800 0.041 0.000 2.050 10 Q HA -0.111 4.252 4.340 0.038 0.000 0.202 10 Q C 2.061 178.104 176.000 0.072 0.000 0.980 10 Q CA 1.275 57.109 55.803 0.051 0.000 0.840 10 Q CB -1.225 27.544 28.738 0.051 0.000 0.898 10 Q HN 0.164 nan 8.270 nan 0.000 0.424 11 L N 0.165 121.443 121.223 0.092 0.000 2.046 11 L HA -0.206 4.157 4.340 0.038 0.000 0.208 11 L C 2.326 179.260 176.870 0.106 0.000 1.077 11 L CA 1.659 56.574 54.840 0.125 0.000 0.747 11 L CB -0.283 41.873 42.059 0.161 0.000 0.896 11 L HN 0.200 nan 8.230 nan 0.000 0.432 12 K N -0.992 119.454 120.400 0.076 0.000 2.097 12 K HA -0.152 4.191 4.320 0.038 0.000 0.205 12 K C 2.101 178.739 176.600 0.064 0.000 1.050 12 K CA 1.587 57.913 56.287 0.066 0.000 0.938 12 K CB 0.004 32.528 32.500 0.041 0.000 0.718 12 K HN 0.268 nan 8.250 nan 0.000 0.442 13 S N 0.567 116.300 115.700 0.055 0.000 2.356 13 S HA -0.147 4.346 4.470 0.038 0.000 0.223 13 S C 1.988 176.620 174.600 0.053 0.000 1.032 13 S CA 1.223 59.452 58.200 0.047 0.000 1.005 13 S CB -0.276 62.948 63.200 0.039 0.000 0.867 13 S HN 0.533 nan 8.310 nan 0.000 0.449 14 A N 1.056 123.914 122.820 0.063 0.000 1.883 14 A HA -0.074 4.268 4.320 0.038 0.000 0.217 14 A C 2.338 179.963 177.584 0.069 0.000 1.186 14 A CA 1.682 53.756 52.037 0.061 0.000 0.624 14 A CB -0.970 18.070 19.000 0.067 0.000 0.822 14 A HN 0.350 nan 8.150 nan 0.000 0.444 15 V N 0.707 120.680 119.914 0.098 0.000 2.343 15 V HA -0.232 3.911 4.120 0.038 0.000 0.247 15 V C 2.015 178.161 176.094 0.086 0.000 1.051 15 V CA 2.243 64.612 62.300 0.115 0.000 1.036 15 V CB -0.804 31.138 31.823 0.199 0.000 0.654 15 V HN 0.499 nan 8.190 nan 0.000 0.451 16 D N 0.684 121.126 120.400 0.070 0.000 2.264 16 D HA -0.085 4.577 4.640 0.038 0.000 0.208 16 D C 2.141 178.468 176.300 0.045 0.000 0.966 16 D CA 1.377 55.408 54.000 0.052 0.000 0.864 16 D CB -0.332 40.494 40.800 0.043 0.000 0.933 16 D HN 0.512 nan 8.370 nan 0.000 0.499 17 G N 0.088 108.916 108.800 0.047 0.000 2.598 17 G HA2 -0.069 3.914 3.960 0.038 0.000 0.215 17 G HA3 -0.069 3.914 3.960 0.038 0.000 0.215 17 G C 0.767 175.696 174.900 0.049 0.000 1.131 17 G CA -0.092 45.032 45.100 0.040 0.000 0.785 17 G HN 0.230 nan 8.290 nan 0.000 0.539 18 L N 2.523 123.787 121.223 0.068 0.000 2.302 18 L HA 0.166 4.529 4.340 0.038 0.000 0.285 18 L C 1.803 178.724 176.870 0.084 0.000 1.090 18 L CA -0.289 54.618 54.840 0.111 0.000 0.866 18 L CB 0.919 43.086 42.059 0.180 0.000 1.244 18 L HN 0.164 nan 8.230 nan 0.000 0.435 19 T N -2.749 111.839 114.554 0.056 0.000 3.072 19 T HA -0.134 4.239 4.350 0.038 0.000 0.266 19 T C 1.467 176.154 174.700 -0.022 0.000 1.127 19 T CA 0.521 62.630 62.100 0.015 0.000 1.107 19 T CB 0.084 68.957 68.868 0.009 0.000 0.910 19 T HN 0.407 nan 8.240 nan 0.000 0.513 20 E N 1.078 121.260 120.200 -0.030 0.000 2.204 20 E HA 0.046 4.419 4.350 0.038 0.000 0.194 20 E C 0.573 177.033 176.600 -0.234 0.000 0.989 20 E CA 0.605 56.894 56.400 -0.185 0.000 0.824 20 E CB -0.474 29.019 29.700 -0.345 0.000 0.756 20 E HN 0.627 nan 8.360 nan 0.000 0.477 21 M N 0.738 120.265 119.600 -0.121 0.000 2.264 21 M HA 0.179 4.681 4.480 0.038 0.000 0.352 21 M C 0.409 176.679 176.300 -0.049 0.000 1.173 21 M CA -0.604 54.638 55.300 -0.096 0.000 1.075 21 M CB 1.702 34.301 32.600 -0.002 0.000 1.621 21 M HN -0.028 nan 8.290 nan 0.000 0.457 22 S N 1.793 117.466 115.700 -0.045 0.000 2.606 22 S HA 0.103 4.595 4.470 0.038 0.000 0.257 22 S C 0.850 175.457 174.600 0.011 0.000 1.327 22 S CA -0.402 57.787 58.200 -0.017 0.000 0.984 22 S CB 0.726 63.917 63.200 -0.015 0.000 0.941 22 S HN 0.713 nan 8.310 nan 0.000 0.576 23 E N 1.017 121.225 120.200 0.013 0.000 2.106 23 E HA -0.100 4.273 4.350 0.038 0.000 0.192 23 E C 2.472 179.095 176.600 0.037 0.000 0.984 23 E CA 1.531 57.944 56.400 0.023 0.000 0.806 23 E CB -0.695 29.014 29.700 0.015 0.000 0.750 23 E HN 0.862 nan 8.360 nan 0.000 0.458 24 S N 1.058 116.782 115.700 0.040 0.000 2.383 24 S HA -0.139 4.353 4.470 0.038 0.000 0.227 24 S C 1.905 176.569 174.600 0.105 0.000 1.026 24 S CA 0.968 59.205 58.200 0.061 0.000 0.981 24 S CB -0.275 62.956 63.200 0.051 0.000 0.818 24 S HN 0.218 nan 8.310 nan 0.000 0.472 25 E N 1.600 121.870 120.200 0.117 0.000 2.072 25 E HA -0.095 4.277 4.350 0.038 0.000 0.191 25 E C 2.221 178.888 176.600 0.112 0.000 0.985 25 E CA 1.186 57.714 56.400 0.213 0.000 0.801 25 E CB -0.134 29.675 29.700 0.182 0.000 0.750 25 E HN 0.573 nan 8.360 nan 0.000 0.452 26 K N 0.441 120.882 120.400 0.068 0.000 2.032 26 K HA -0.147 4.195 4.320 0.038 0.000 0.209 26 K C 2.435 179.068 176.600 0.055 0.000 1.048 26 K CA 1.403 57.726 56.287 0.060 0.000 0.927 26 K CB -0.273 32.261 32.500 0.058 0.000 0.712 26 K HN -0.052 nan 8.250 nan 0.000 0.441 27 S N 0.119 115.849 115.700 0.050 0.000 2.368 27 S HA -0.110 4.383 4.470 0.038 0.000 0.225 27 S C 2.104 176.727 174.600 0.038 0.000 1.030 27 S CA 1.506 59.729 58.200 0.039 0.000 0.999 27 S CB -0.558 62.667 63.200 0.040 0.000 0.844 27 S HN 0.478 nan 8.310 nan 0.000 0.459 28 G N 0.250 109.098 108.800 0.080 0.000 2.421 28 G HA2 -0.174 3.809 3.960 0.038 0.000 0.216 28 G HA3 -0.174 3.809 3.960 0.038 0.000 0.216 28 G C 1.277 176.187 174.900 0.017 0.000 1.171 28 G CA 0.912 46.096 45.100 0.140 0.000 0.775 28 G HN 0.563 nan 8.290 nan 0.000 0.543 29 F N 1.443 121.090 119.950 -0.506 0.000 2.113 29 F HA -0.019 4.531 4.527 0.037 0.000 0.297 29 F C 2.444 178.099 175.800 -0.242 0.000 1.103 29 F CA 0.712 58.258 58.000 -0.755 0.000 1.248 29 F CB -0.126 38.268 39.000 -1.010 0.000 0.999 29 F HN -0.003 nan 8.300 nan 0.000 0.475 30 I N -0.062 120.391 120.570 -0.195 0.000 2.264 30 I HA -0.288 3.904 4.170 0.038 0.000 0.248 30 I C 2.773 178.794 176.117 -0.161 0.000 1.111 30 I CA 1.751 62.932 61.300 -0.198 0.000 1.382 30 I CB -1.895 36.078 38.000 -0.045 0.000 1.060 30 I HN 0.305 nan 8.210 nan 0.000 0.418 31 S N 0.680 116.328 115.700 -0.087 0.000 2.382 31 S HA -0.149 4.344 4.470 0.038 0.000 0.228 31 S C 2.033 176.616 174.600 -0.027 0.000 1.027 31 S CA 0.983 59.163 58.200 -0.033 0.000 0.991 31 S CB -0.113 63.092 63.200 0.009 0.000 0.823 31 S HN 0.229 nan 8.310 nan 0.000 0.469 32 L N 1.477 122.671 121.223 -0.049 0.000 2.027 32 L HA 0.031 4.394 4.340 0.038 0.000 0.206 32 L C 2.623 179.475 176.870 -0.031 0.000 1.074 32 L CA 1.334 56.176 54.840 0.003 0.000 0.745 32 L CB -1.165 40.940 42.059 0.076 0.000 0.898 32 L HN 0.199 nan 8.230 nan 0.000 0.433 33 V N -1.246 118.532 119.914 -0.227 0.000 2.332 33 V HA -0.302 3.840 4.120 0.038 0.000 0.248 33 V C 2.529 178.639 176.094 0.027 0.000 1.055 33 V CA 1.827 64.056 62.300 -0.118 0.000 1.038 33 V CB -0.679 30.955 31.823 -0.316 0.000 0.651 33 V HN 0.427 nan 8.190 nan 0.000 0.450 34 S N -0.314 115.370 115.700 -0.027 0.000 2.353 34 S HA -0.194 4.299 4.470 0.038 0.000 0.222 34 S C 2.139 176.751 174.600 0.021 0.000 1.035 34 S CA 1.333 59.530 58.200 -0.004 0.000 1.025 34 S CB -0.324 62.867 63.200 -0.015 0.000 0.902 34 S HN 0.435 nan 8.310 nan 0.000 0.440 35 R N 0.208 120.735 120.500 0.045 0.000 2.115 35 R HA 0.049 4.412 4.340 0.038 0.000 0.230 35 R C 1.979 178.329 176.300 0.083 0.000 1.111 35 R CA 0.948 57.083 56.100 0.059 0.000 0.976 35 R CB -1.151 29.194 30.300 0.075 0.000 0.870 35 R HN 0.588 nan 8.270 nan 0.000 0.445 36 Y N 1.163 121.465 120.300 0.004 0.000 2.242 36 Y HA -0.078 4.495 4.550 0.038 0.000 0.291 36 Y C 1.931 177.820 175.900 -0.019 0.000 1.137 36 Y CA 1.388 59.498 58.100 0.016 0.000 1.181 36 Y CB -0.191 38.300 38.460 0.051 0.000 0.989 36 Y HN -0.089 nan 8.280 nan 0.000 0.527 37 L N -1.214 119.972 121.223 -0.063 0.000 2.270 37 L HA -0.100 4.262 4.340 0.038 0.000 0.210 37 L C 2.368 179.131 176.870 -0.178 0.000 1.104 37 L CA 0.913 55.632 54.840 -0.202 0.000 0.804 37 L CB -0.426 41.558 42.059 -0.126 0.000 0.937 37 L HN 0.105 nan 8.230 nan 0.000 0.450 38 S N -0.694 114.943 115.700 -0.105 0.000 2.377 38 S HA 0.189 4.682 4.470 0.038 0.000 0.223 38 S C 1.003 175.551 174.600 -0.087 0.000 1.030 38 S CA 0.743 58.896 58.200 -0.078 0.000 0.970 38 S CB 0.042 63.221 63.200 -0.035 0.000 0.830 38 S HN 0.617 nan 8.310 nan 0.000 0.473 45 E N 5.425 125.784 120.200 0.265 0.000 2.217 45 E HA -0.001 4.372 4.350 0.038 0.000 0.279 45 E C 0.716 177.496 176.600 0.300 0.000 1.068 45 E CA 0.007 56.571 56.400 0.273 0.000 0.882 45 E CB 0.777 30.620 29.700 0.239 0.000 1.039 45 E HN 0.682 nan 8.360 nan 0.000 0.418 46 W N 4.143 125.480 121.300 0.060 0.000 2.321 46 W HA -0.280 4.402 4.660 0.038 0.000 0.306 46 W C 1.496 178.019 176.519 0.007 0.000 1.217 46 W CA 2.245 59.574 57.345 -0.028 0.000 1.257 46 W CB 0.034 29.315 29.460 -0.299 0.000 1.145 46 W HN 0.492 nan 8.180 nan 0.000 0.509 47 S N 0.064 115.853 115.700 0.148 0.000 2.515 47 S HA -0.100 4.392 4.470 0.038 0.000 0.231 47 S C 1.370 175.969 174.600 -0.002 0.000 0.987 47 S CA 0.935 59.172 58.200 0.062 0.000 0.936 47 S CB -0.355 62.913 63.200 0.114 0.000 0.766 47 S HN 0.295 nan 8.310 nan 0.000 0.528 48 K N 0.400 120.819 120.400 0.032 0.000 2.374 48 K HA 0.377 4.720 4.320 0.038 0.000 0.196 48 K C -0.177 176.408 176.600 -0.025 0.000 1.023 48 K CA -0.134 56.126 56.287 -0.045 0.000 1.103 48 K CB 0.134 32.549 32.500 -0.141 0.000 0.848 48 K HN 0.443 nan 8.250 nan 0.000 0.528 49 I N 1.852 122.423 120.570 0.002 0.000 2.474 49 I HA 0.010 4.202 4.170 0.038 0.000 0.287 49 I C 0.000 176.072 176.117 -0.076 0.000 1.048 49 I CA 0.009 61.311 61.300 0.004 0.000 1.383 49 I CB 0.984 38.849 38.000 -0.226 0.000 1.412 49 I HN 0.040 nan 8.210 nan 0.000 0.531 50 Q N 3.846 123.631 119.800 -0.024 0.000 2.353 50 Q HA 0.350 4.713 4.340 0.038 0.000 0.268 50 Q C -0.750 175.232 176.000 -0.030 0.000 1.045 50 Q CA -0.764 55.008 55.803 -0.052 0.000 0.811 50 Q CB 2.338 31.049 28.738 -0.046 0.000 1.305 50 Q HN 0.544 nan 8.270 nan 0.000 0.447 51 T N 4.319 118.822 114.554 -0.084 0.000 2.940 51 T HA 0.131 4.504 4.350 0.038 0.000 0.309 51 T C -1.903 172.775 174.700 -0.036 0.000 1.056 51 T CA -0.654 61.396 62.100 -0.084 0.000 1.137 51 T CB 0.084 68.849 68.868 -0.172 0.000 0.976 51 T HN 0.397 nan 8.240 nan 0.000 0.547 52 P HA 0.334 nan 4.420 nan 0.000 0.275 52 P C -0.314 176.977 177.300 -0.015 0.000 1.266 52 P CA -0.439 62.660 63.100 -0.001 0.000 0.793 52 P CB 0.648 32.359 31.700 0.018 0.000 1.074 53 T N -3.649 110.899 114.554 -0.010 0.000 2.693 53 T HA 0.296 4.668 4.350 0.038 0.000 0.278 53 T C 0.492 175.187 174.700 -0.009 0.000 0.994 53 T CA -0.532 61.559 62.100 -0.014 0.000 1.033 53 T CB 0.144 69.002 68.868 -0.016 0.000 1.342 53 T HN 0.132 nan 8.240 nan 0.000 0.538 54 D N -0.070 120.324 120.400 -0.010 0.000 2.378 54 D HA 0.043 4.706 4.640 0.038 0.000 0.222 54 D C 1.445 177.744 176.300 -0.003 0.000 0.980 54 D CA 0.601 54.595 54.000 -0.009 0.000 0.907 54 D CB -0.099 40.694 40.800 -0.011 0.000 0.899 54 D HN 0.599 nan 8.370 nan 0.000 0.527 55 E N -0.333 119.867 120.200 -0.000 0.000 2.371 55 E HA 0.112 4.485 4.350 0.038 0.000 0.194 55 E C 1.715 178.324 176.600 0.015 0.000 1.012 55 E CA 0.322 56.727 56.400 0.008 0.000 0.860 55 E CB 0.233 29.935 29.700 0.004 0.000 0.811 55 E HN 0.293 nan 8.360 nan 0.000 0.502 56 I N -1.252 119.324 120.570 0.010 0.000 3.673 56 I HA 0.069 4.261 4.170 0.038 0.000 0.281 56 I C -0.235 175.891 176.117 0.015 0.000 1.182 56 I CA 0.085 61.395 61.300 0.017 0.000 1.391 56 I CB 1.134 39.143 38.000 0.014 0.000 1.383 56 I HN -0.241 nan 8.210 nan 0.000 0.456 57 V N 3.346 123.263 119.914 0.004 0.000 2.294 57 V HA 0.250 4.393 4.120 0.038 0.000 0.272 57 V C -0.033 176.047 176.094 -0.022 0.000 1.027 57 V CA -0.583 61.714 62.300 -0.005 0.000 0.823 57 V CB 1.129 32.951 31.823 -0.002 0.000 1.030 57 V HN -0.094 nan 8.190 nan 0.000 0.457 58 V N 8.270 128.155 119.914 -0.049 0.000 2.455 58 V HA 0.213 4.356 4.120 0.038 0.000 0.273 58 V C -2.003 174.047 176.094 -0.074 0.000 1.045 58 V CA -1.580 60.669 62.300 -0.083 0.000 0.976 58 V CB 1.077 32.785 31.823 -0.191 0.000 0.993 58 V HN 0.688 nan 8.190 nan 0.000 0.475 59 P HA 0.012 nan 4.420 nan 0.000 0.268 59 P C 0.260 177.550 177.300 -0.015 0.000 1.204 59 P CA 0.028 63.121 63.100 -0.013 0.000 0.768 59 P CB 0.359 32.053 31.700 -0.010 0.000 0.842 60 Y N 3.456 123.695 120.300 -0.102 0.000 2.315 60 Y HA -0.266 4.306 4.550 0.035 0.000 0.288 60 Y C 1.628 177.469 175.900 -0.098 0.000 1.154 60 Y CA 1.882 59.910 58.100 -0.119 0.000 1.229 60 Y CB -0.202 38.202 38.460 -0.093 0.000 0.980 60 Y HN 0.328 nan 8.280 nan 0.000 0.540 61 E N 0.376 120.539 120.200 -0.062 0.000 2.072 61 E HA -0.146 4.226 4.350 0.038 0.000 0.191 61 E C 2.019 178.533 176.600 -0.144 0.000 0.985 61 E CA 1.318 57.654 56.400 -0.108 0.000 0.801 61 E CB -0.250 29.443 29.700 -0.012 0.000 0.750 61 E HN 0.332 nan 8.360 nan 0.000 0.452 62 K N -0.088 120.247 120.400 -0.109 0.000 2.281 62 K HA -0.043 4.300 4.320 0.038 0.000 0.203 62 K C 0.479 177.011 176.600 -0.114 0.000 1.046 62 K CA 0.503 56.736 56.287 -0.091 0.000 0.938 62 K CB -0.131 32.331 32.500 -0.062 0.000 0.737 62 K HN 0.225 nan 8.250 nan 0.000 0.458 63 M N 1.004 120.485 119.600 -0.198 0.000 2.243 63 M HA -0.003 4.500 4.480 0.038 0.000 0.341 63 M C 0.097 176.294 176.300 -0.171 0.000 1.130 63 M CA 0.445 55.635 55.300 -0.184 0.000 1.162 63 M CB 0.870 33.267 32.600 -0.337 0.000 1.497 63 M HN -0.112 nan 8.290 nan 0.000 0.456 64 T N 4.299 118.796 114.554 -0.094 0.000 2.752 64 T HA 0.267 4.640 4.350 0.038 0.000 0.295 64 T C -2.110 172.509 174.700 -0.135 0.000 0.923 64 T CA -1.099 60.941 62.100 -0.100 0.000 1.112 64 T CB -0.125 68.699 68.868 -0.073 0.000 0.884 64 T HN 0.433 nan 8.240 nan 0.000 0.525 65 P HA 0.108 nan 4.420 nan 0.000 0.270 65 P C 0.206 177.442 177.300 -0.107 0.000 1.223 65 P CA -0.493 62.527 63.100 -0.134 0.000 0.785 65 P CB 0.346 31.983 31.700 -0.105 0.000 0.923 66 V N -0.532 119.320 119.914 -0.104 0.000 2.872 66 V HA 0.193 4.335 4.120 0.038 0.000 0.307 66 V C 0.611 176.665 176.094 -0.066 0.000 1.072 66 V CA -0.428 61.818 62.300 -0.090 0.000 1.148 66 V CB -0.486 31.279 31.823 -0.096 0.000 0.954 66 V HN 0.680 nan 8.190 nan 0.000 0.490 67 S N 3.533 119.199 115.700 -0.057 0.000 2.584 67 S HA 0.181 4.673 4.470 0.038 0.000 0.273 67 S C 1.082 175.665 174.600 -0.028 0.000 1.311 67 S CA -0.019 58.157 58.200 -0.040 0.000 1.034 67 S CB 1.432 64.610 63.200 -0.037 0.000 0.939 67 S HN 1.067 nan 8.310 nan 0.000 0.513 68 Q N 0.751 120.542 119.800 -0.016 0.000 2.458 68 Q HA -0.236 4.126 4.340 0.038 0.000 0.215 68 Q C -0.161 175.842 176.000 0.005 0.000 0.989 68 Q CA 1.561 57.363 55.803 -0.002 0.000 0.895 68 Q CB -0.817 27.921 28.738 -0.000 0.000 0.934 68 Q HN 0.779 nan 8.270 nan 0.000 0.475 69 D N 0.741 121.138 120.400 -0.005 0.000 2.346 69 D HA 0.082 4.744 4.640 0.038 0.000 0.260 69 D C 0.917 177.219 176.300 0.003 0.000 1.252 69 D CA -0.137 53.863 54.000 -0.000 0.000 0.895 69 D CB 1.134 41.929 40.800 -0.009 0.000 1.097 69 D HN -0.114 nan 8.370 nan 0.000 0.489 70 V N 4.690 124.621 119.914 0.027 0.000 2.295 70 V HA -0.242 3.900 4.120 0.038 0.000 0.246 70 V C 2.433 178.542 176.094 0.025 0.000 1.049 70 V CA 2.127 64.459 62.300 0.053 0.000 1.024 70 V CB -0.763 31.125 31.823 0.107 0.000 0.648 70 V HN 0.766 nan 8.190 nan 0.000 0.447 71 A N -0.800 122.032 122.820 0.020 0.000 2.084 71 A HA -0.298 4.045 4.320 0.038 0.000 0.221 71 A C 2.243 179.818 177.584 -0.015 0.000 1.161 71 A CA 2.096 54.139 52.037 0.010 0.000 0.653 71 A CB -0.461 18.545 19.000 0.010 0.000 0.802 71 A HN 0.683 nan 8.150 nan 0.000 0.457 72 E N -0.752 119.430 120.200 -0.030 0.000 2.016 72 E HA -0.141 4.232 4.350 0.038 0.000 0.190 72 E C 2.014 178.560 176.600 -0.090 0.000 0.985 72 E CA 1.522 57.890 56.400 -0.053 0.000 0.802 72 E CB -0.248 29.420 29.700 -0.054 0.000 0.762 72 E HN 0.492 nan 8.360 nan 0.000 0.448 73 T N 1.589 116.068 114.554 -0.126 0.000 2.620 73 T HA -0.219 4.154 4.350 0.038 0.000 0.267 73 T C 1.831 176.388 174.700 -0.239 0.000 1.044 73 T CA 1.709 63.663 62.100 -0.243 0.000 1.161 73 T CB -0.208 68.427 68.868 -0.388 0.000 0.862 73 T HN 0.059 nan 8.240 nan 0.000 0.438 74 K N 0.736 121.048 120.400 -0.147 0.000 2.148 74 K HA -0.045 4.298 4.320 0.038 0.000 0.204 74 K C 2.070 178.646 176.600 -0.040 0.000 1.050 74 K CA 0.884 57.131 56.287 -0.067 0.000 0.942 74 K CB -0.292 32.220 32.500 0.019 0.000 0.724 74 K HN 0.314 nan 8.250 nan 0.000 0.446 75 N N 1.013 119.689 118.700 -0.040 0.000 2.216 75 N HA -0.097 4.666 4.740 0.038 0.000 0.183 75 N C 1.984 177.477 175.510 -0.028 0.000 1.017 75 N CA 0.647 53.683 53.050 -0.022 0.000 0.861 75 N CB -0.122 38.354 38.487 -0.018 0.000 0.986 75 N HN 0.180 nan 8.380 nan 0.000 0.428 76 L N 0.782 121.967 121.223 -0.062 0.000 2.017 76 L HA -0.112 4.251 4.340 0.038 0.000 0.208 76 L C 2.177 179.023 176.870 -0.040 0.000 1.073 76 L CA 0.973 55.772 54.840 -0.067 0.000 0.745 76 L CB -0.422 41.567 42.059 -0.116 0.000 0.894 76 L HN 0.110 nan 8.230 nan 0.000 0.432 77 L N -0.775 120.412 121.223 -0.061 0.000 2.217 77 L HA -0.159 4.203 4.340 0.038 0.000 0.211 77 L C 1.913 178.788 176.870 0.008 0.000 1.107 77 L CA 0.582 55.403 54.840 -0.031 0.000 0.783 77 L CB -0.534 41.487 42.059 -0.063 0.000 0.919 77 L HN 0.242 nan 8.230 nan 0.000 0.442 78 D N 0.552 120.960 120.400 0.013 0.000 2.309 78 D HA -0.133 4.530 4.640 0.038 0.000 0.212 78 D C 1.784 178.110 176.300 0.044 0.000 0.968 78 D CA 1.055 55.074 54.000 0.032 0.000 0.882 78 D CB 0.087 40.907 40.800 0.032 0.000 0.918 78 D HN 0.374 nan 8.370 nan 0.000 0.503 79 K N -0.401 120.031 120.400 0.053 0.000 2.367 79 K HA 0.089 4.431 4.320 0.038 0.000 0.194 79 K C 0.411 177.069 176.600 0.098 0.000 1.027 79 K CA -0.365 55.974 56.287 0.088 0.000 1.075 79 K CB 0.848 33.423 32.500 0.125 0.000 0.845 79 K HN -0.023 nan 8.250 nan 0.000 0.529 80 L N 1.405 122.667 121.223 0.065 0.000 2.312 80 L HA 0.301 4.664 4.340 0.038 0.000 0.281 80 L C -0.818 176.021 176.870 -0.051 0.000 1.070 80 L CA -0.541 54.335 54.840 0.060 0.000 0.805 80 L CB 1.643 43.747 42.059 0.075 0.000 1.174 80 L HN -0.208 nan 8.230 nan 0.000 0.434 81 V N 6.137 125.981 119.914 -0.116 0.000 2.604 81 V HA 0.642 4.785 4.120 0.038 0.000 0.305 81 V C -1.109 174.874 176.094 -0.185 0.000 1.043 81 V CA -0.496 61.624 62.300 -0.300 0.000 0.888 81 V CB 2.163 33.550 31.823 -0.727 0.000 0.995 81 V HN 0.511 nan 8.190 nan 0.000 0.429 82 V N 7.782 127.601 119.914 -0.158 0.000 2.394 82 V HA 0.513 4.655 4.120 0.038 0.000 0.282 82 V C -0.114 175.883 176.094 -0.162 0.000 1.031 82 V CA -0.427 61.804 62.300 -0.116 0.000 0.881 82 V CB 1.358 33.158 31.823 -0.040 0.000 0.982 82 V HN 0.848 nan 8.190 nan 0.000 0.451 83 L N 5.956 127.043 121.223 -0.228 0.000 2.362 83 L HA 0.690 5.053 4.340 0.038 0.000 0.275 83 L C -0.684 176.030 176.870 -0.260 0.000 0.998 83 L CA -0.475 54.260 54.840 -0.177 0.000 0.820 83 L CB 1.566 43.551 42.059 -0.124 0.000 1.270 83 L HN 0.433 nan 8.230 nan 0.000 0.415 84 K N 6.194 126.480 120.400 -0.190 0.000 2.292 84 K HA 0.449 4.791 4.320 0.038 0.000 0.257 84 K C -0.982 175.503 176.600 -0.192 0.000 0.940 84 K CA -0.526 55.634 56.287 -0.212 0.000 0.811 84 K CB 2.164 34.564 32.500 -0.166 0.000 1.120 84 K HN 0.628 nan 8.250 nan 0.000 0.428 85 L N 2.844 123.943 121.223 -0.207 0.000 2.433 85 L HA 0.114 4.477 4.340 0.038 0.000 0.275 85 L C 0.737 177.509 176.870 -0.164 0.000 1.128 85 L CA -0.026 54.707 54.840 -0.179 0.000 0.875 85 L CB -0.103 41.860 42.059 -0.160 0.000 1.171 85 L HN 0.587 nan 8.230 nan 0.000 0.463 86 N N 1.552 120.152 118.700 -0.167 0.000 2.517 86 N HA 0.170 4.933 4.740 0.038 0.000 0.285 86 N C 0.895 176.322 175.510 -0.139 0.000 1.528 86 N CA 0.062 53.026 53.050 -0.144 0.000 0.892 86 N CB 0.888 39.298 38.487 -0.127 0.000 1.356 86 N HN 0.564 nan 8.380 nan 0.000 0.495 87 G N -1.348 107.369 108.800 -0.139 0.000 3.042 87 G HA2 0.206 4.188 3.960 0.038 0.000 0.212 87 G HA3 0.206 4.188 3.960 0.038 0.000 0.212 87 G C 0.579 175.393 174.900 -0.142 0.000 1.166 87 G CA -0.044 44.968 45.100 -0.146 0.000 0.767 87 G HN 0.312 nan 8.290 nan 0.000 0.546 88 G N 0.125 108.853 108.800 -0.120 0.000 2.356 88 G HA2 0.537 4.520 3.960 0.038 0.000 0.298 88 G HA3 0.537 4.520 3.960 0.038 0.000 0.298 88 G C -0.160 174.679 174.900 -0.101 0.000 1.145 88 G CA -0.606 44.430 45.100 -0.107 0.000 0.850 88 G HN 0.194 nan 8.290 nan 0.000 0.487 89 L N 1.203 122.373 121.223 -0.090 0.000 2.468 89 L HA 0.380 4.742 4.340 0.038 0.000 0.254 89 L C 1.804 178.644 176.870 -0.050 0.000 1.171 89 L CA -0.429 54.371 54.840 -0.066 0.000 0.809 89 L CB 1.114 43.138 42.059 -0.059 0.000 1.155 89 L HN 0.636 nan 8.230 nan 0.000 0.473 90 G N -1.377 107.405 108.800 -0.029 0.000 3.088 90 G HA2 -0.078 3.905 3.960 0.038 0.000 0.212 90 G HA3 -0.078 3.905 3.960 0.038 0.000 0.212 90 G C 1.272 176.167 174.900 -0.008 0.000 1.173 90 G CA 0.563 45.654 45.100 -0.014 0.000 0.779 90 G HN 0.776 nan 8.290 nan 0.000 0.540 91 T N -2.184 112.363 114.554 -0.011 0.000 2.881 91 T HA -0.135 4.238 4.350 0.038 0.000 0.270 91 T C 2.228 176.927 174.700 -0.001 0.000 1.068 91 T CA 1.690 63.788 62.100 -0.002 0.000 1.131 91 T CB -0.494 68.373 68.868 -0.001 0.000 0.871 91 T HN 0.055 nan 8.240 nan 0.000 0.479 92 T N 1.680 116.229 114.554 -0.009 0.000 2.849 92 T HA 0.116 4.489 4.350 0.038 0.000 0.270 92 T C 1.382 176.078 174.700 -0.006 0.000 1.066 92 T CA 1.057 63.151 62.100 -0.009 0.000 1.130 92 T CB -0.367 68.490 68.868 -0.018 0.000 0.864 92 T HN 0.447 nan 8.240 nan 0.000 0.481 93 M N -0.062 119.535 119.600 -0.006 0.000 2.484 93 M HA 0.311 4.814 4.480 0.038 0.000 0.307 93 M C 1.201 177.510 176.300 0.014 0.000 1.149 93 M CA -0.120 55.178 55.300 -0.004 0.000 0.972 93 M CB 0.952 33.544 32.600 -0.013 0.000 1.400 93 M HN 0.302 nan 8.290 nan 0.000 0.508 94 G N 1.083 109.893 108.800 0.016 0.000 2.176 94 G HA2 -0.226 3.756 3.960 0.038 0.000 0.252 94 G HA3 -0.226 3.756 3.960 0.038 0.000 0.252 94 G C -0.312 174.604 174.900 0.027 0.000 1.024 94 G CA -0.166 44.949 45.100 0.024 0.000 0.755 94 G HN 0.524 nan 8.290 nan 0.000 0.507 95 C N 0.426 119.739 119.300 0.022 0.000 2.563 95 C HA 0.860 5.343 4.460 0.038 0.000 0.314 95 C C 0.820 175.819 174.990 0.016 0.000 1.199 95 C CA -0.097 58.936 59.018 0.024 0.000 1.564 95 C CB 1.339 29.098 27.740 0.031 0.000 2.173 95 C HN 0.870 nan 8.230 nan 0.000 0.485 96 T N 0.180 114.743 114.554 0.016 0.000 2.899 96 T HA 0.709 5.081 4.350 0.038 0.000 0.284 96 T C 0.397 175.101 174.700 0.007 0.000 1.004 96 T CA 0.655 62.761 62.100 0.010 0.000 1.043 96 T CB 1.088 69.963 68.868 0.011 0.000 1.013 96 T HN 2.267 nan 8.240 nan 0.000 0.518 97 G N 1.942 110.741 108.800 -0.001 0.000 2.757 97 G HA2 -0.020 3.963 3.960 0.038 0.000 0.638 97 G HA3 -0.020 3.963 3.960 0.038 0.000 0.638 97 G C -3.081 171.812 174.900 -0.013 0.000 1.344 97 G CA -0.912 44.186 45.100 -0.005 0.000 0.855 97 G HN 0.842 nan 8.290 nan 0.000 0.537 98 P HA 0.138 nan 4.420 nan 0.000 0.265 98 P C 0.961 178.251 177.300 -0.017 0.000 1.187 98 P CA 0.143 63.226 63.100 -0.029 0.000 0.766 98 P CB 0.699 32.387 31.700 -0.021 0.000 0.820 99 K N 2.336 122.705 120.400 -0.051 0.000 2.113 99 K HA -0.177 4.166 4.320 0.038 0.000 0.208 99 K C 1.667 178.255 176.600 -0.021 0.000 1.047 99 K CA 2.159 58.408 56.287 -0.062 0.000 0.928 99 K CB -0.318 32.091 32.500 -0.152 0.000 0.716 99 K HN 0.557 nan 8.250 nan 0.000 0.446 100 S N 0.188 115.865 115.700 -0.039 0.000 2.474 100 S HA -0.080 4.413 4.470 0.038 0.000 0.235 100 S C 1.699 176.452 174.600 0.253 0.000 0.997 100 S CA 0.904 59.145 58.200 0.068 0.000 0.949 100 S CB -0.279 62.925 63.200 0.006 0.000 0.766 100 S HN 0.253 nan 8.310 nan 0.000 0.517 101 V N -1.034 118.973 119.914 0.156 0.000 3.577 101 V HA 0.469 4.612 4.120 0.038 0.000 0.294 101 V C 0.393 176.560 176.094 0.121 0.000 1.317 101 V CA -0.636 61.742 62.300 0.131 0.000 1.169 101 V CB -1.198 30.669 31.823 0.073 0.000 1.011 101 V HN 0.429 nan 8.190 nan 0.000 0.426 102 I N 1.680 122.367 120.570 0.196 0.000 2.588 102 I HA 0.177 4.370 4.170 0.038 0.000 0.283 102 I C 0.691 176.801 176.117 -0.012 0.000 1.119 102 I CA 0.109 61.486 61.300 0.129 0.000 1.419 102 I CB 0.581 38.704 38.000 0.205 0.000 1.394 102 I HN 0.312 nan 8.210 nan 0.000 0.562 103 E N 4.344 124.510 120.200 -0.056 0.000 2.324 103 E HA 0.000 4.373 4.350 0.038 0.000 0.271 103 E C 0.657 177.107 176.600 -0.251 0.000 1.028 103 E CA -0.134 56.187 56.400 -0.132 0.000 0.890 103 E CB 1.655 31.320 29.700 -0.059 0.000 1.004 103 E HN 0.577 nan 8.360 nan 0.000 0.431 104 V N 3.796 123.468 119.914 -0.404 0.000 2.672 104 V HA 0.203 4.346 4.120 0.038 0.000 0.242 104 V C 0.536 176.472 176.094 -0.264 0.000 1.059 104 V CA 0.968 62.978 62.300 -0.484 0.000 1.081 104 V CB 0.335 31.648 31.823 -0.849 0.000 0.752 104 V HN 0.601 nan 8.190 nan 0.000 0.472 105 R N -0.548 119.830 120.500 -0.203 0.000 2.629 105 R HA 0.272 4.635 4.340 0.038 0.000 0.266 105 R C -1.050 175.200 176.300 -0.083 0.000 1.051 105 R CA 0.156 56.181 56.100 -0.124 0.000 0.895 105 R CB 1.346 31.570 30.300 -0.127 0.000 1.246 105 R HN 0.375 nan 8.270 nan 0.000 0.459 106 D N 1.861 122.230 120.400 -0.051 0.000 2.792 106 D HA -0.200 4.463 4.640 0.038 0.000 0.231 106 D C 0.730 177.012 176.300 -0.030 0.000 1.160 106 D CA 2.074 56.054 54.000 -0.032 0.000 0.697 106 D CB -1.134 39.650 40.800 -0.026 0.000 1.070 106 D HN 1.022 nan 8.370 nan 0.000 0.426 107 G N -1.617 107.161 108.800 -0.035 0.000 2.179 107 G HA2 -0.316 3.667 3.960 0.038 0.000 0.260 107 G HA3 -0.316 3.667 3.960 0.038 0.000 0.260 107 G C 0.216 175.096 174.900 -0.034 0.000 0.977 107 G CA 0.426 45.510 45.100 -0.028 0.000 0.641 107 G HN 0.502 nan 8.290 nan 0.000 0.533 108 L N 1.503 122.693 121.223 -0.054 0.000 2.325 108 L HA 0.660 5.022 4.340 0.038 0.000 0.278 108 L C 1.277 178.089 176.870 -0.097 0.000 1.023 108 L CA -0.443 54.369 54.840 -0.047 0.000 0.811 108 L CB 1.780 43.818 42.059 -0.036 0.000 1.249 108 L HN 0.327 nan 8.230 nan 0.000 0.431 109 T N -2.212 112.313 114.554 -0.049 0.000 2.824 109 T HA 0.283 4.656 4.350 0.038 0.000 0.277 109 T C 1.101 175.743 174.700 -0.096 0.000 0.975 109 T CA -0.290 61.767 62.100 -0.072 0.000 0.966 109 T CB 0.526 69.426 68.868 0.053 0.000 1.054 109 T HN 0.287 nan 8.240 nan 0.000 0.533 110 F N -0.118 119.827 119.950 -0.009 0.000 2.126 110 F HA 0.012 4.561 4.527 0.036 0.000 0.299 110 F C 2.246 178.037 175.800 -0.015 0.000 1.096 110 F CA 0.896 58.882 58.000 -0.024 0.000 1.255 110 F CB -0.690 38.285 39.000 -0.042 0.000 0.997 110 F HN 0.338 nan 8.300 nan 0.000 0.479 111 L N 0.266 121.613 121.223 0.206 0.000 2.093 111 L HA -0.161 4.202 4.340 0.038 0.000 0.208 111 L C 1.849 178.751 176.870 0.055 0.000 1.085 111 L CA 1.752 56.657 54.840 0.109 0.000 0.755 111 L CB -1.089 41.062 42.059 0.152 0.000 0.904 111 L HN -0.014 nan 8.230 nan 0.000 0.435 112 D N -0.303 120.183 120.400 0.144 0.000 2.106 112 D HA -0.240 4.423 4.640 0.038 0.000 0.191 112 D C 2.329 178.654 176.300 0.041 0.000 0.997 112 D CA 1.805 55.890 54.000 0.142 0.000 0.834 112 D CB -0.303 40.574 40.800 0.129 0.000 0.956 112 D HN 0.350 nan 8.370 nan 0.000 0.448 113 L N 0.483 121.723 121.223 0.029 0.000 2.042 113 L HA -0.178 4.185 4.340 0.038 0.000 0.210 113 L C 2.619 179.504 176.870 0.026 0.000 1.076 113 L CA 0.755 55.612 54.840 0.029 0.000 0.749 113 L CB -0.399 41.676 42.059 0.025 0.000 0.893 113 L HN 0.042 nan 8.230 nan 0.000 0.432 114 I N -0.840 119.736 120.570 0.010 0.000 2.151 114 I HA -0.302 3.891 4.170 0.038 0.000 0.243 114 I C 2.432 178.500 176.117 -0.082 0.000 1.080 114 I CA 1.289 62.574 61.300 -0.024 0.000 1.339 114 I CB -0.373 37.604 38.000 -0.038 0.000 1.039 114 I HN 0.027 nan 8.210 nan 0.000 0.409 115 V N 0.859 120.665 119.914 -0.181 0.000 2.427 115 V HA -0.243 3.899 4.120 0.038 0.000 0.248 115 V C 2.239 178.271 176.094 -0.104 0.000 1.051 115 V CA 1.699 63.845 62.300 -0.258 0.000 1.048 115 V CB -0.354 31.079 31.823 -0.650 0.000 0.666 115 V HN 0.340 nan 8.190 nan 0.000 0.456 116 I N -0.530 120.013 120.570 -0.045 0.000 2.233 116 I HA -0.257 3.936 4.170 0.038 0.000 0.243 116 I C 2.665 178.793 176.117 0.018 0.000 1.093 116 I CA 1.396 62.699 61.300 0.006 0.000 1.380 116 I CB -0.351 37.667 38.000 0.031 0.000 1.067 116 I HN 0.316 nan 8.210 nan 0.000 0.413 117 Q N 0.657 120.473 119.800 0.026 0.000 2.077 117 Q HA -0.216 4.147 4.340 0.038 0.000 0.206 117 Q C 2.309 178.325 176.000 0.027 0.000 0.989 117 Q CA 1.777 57.602 55.803 0.037 0.000 0.853 117 Q CB -0.112 28.656 28.738 0.050 0.000 0.907 117 Q HN 0.532 nan 8.270 nan 0.000 0.418 118 I N 0.122 120.698 120.570 0.010 0.000 2.286 118 I HA -0.224 3.969 4.170 0.038 0.000 0.245 118 I C 2.385 178.516 176.117 0.022 0.000 1.104 118 I CA 0.929 62.238 61.300 0.015 0.000 1.397 118 I CB -0.266 37.731 38.000 -0.005 0.000 1.072 118 I HN 0.274 nan 8.210 nan 0.000 0.417 119 E N 1.237 121.442 120.200 0.008 0.000 2.097 119 E HA -0.271 4.102 4.350 0.038 0.000 0.196 119 E C 1.826 178.440 176.600 0.023 0.000 1.000 119 E CA 1.605 58.015 56.400 0.017 0.000 0.804 119 E CB 0.081 29.788 29.700 0.012 0.000 0.740 119 E HN 0.424 nan 8.360 nan 0.000 0.454 120 N N 0.264 118.978 118.700 0.023 0.000 2.270 120 N HA -0.099 4.664 4.740 0.038 0.000 0.181 120 N C 1.858 177.383 175.510 0.024 0.000 1.016 120 N CA 0.526 53.585 53.050 0.016 0.000 0.870 120 N CB -0.207 38.291 38.487 0.019 0.000 0.979 120 N HN 0.206 nan 8.380 nan 0.000 0.431 121 L N 0.827 122.089 121.223 0.066 0.000 2.046 121 L HA -0.151 4.212 4.340 0.038 0.000 0.208 121 L C 1.500 178.463 176.870 0.156 0.000 1.077 121 L CA 1.072 56.002 54.840 0.149 0.000 0.747 121 L CB -0.243 41.896 42.059 0.134 0.000 0.896 121 L HN 0.161 nan 8.230 nan 0.000 0.432 122 N N -0.359 118.396 118.700 0.090 0.000 2.331 122 N HA -0.157 4.605 4.740 0.038 0.000 0.180 122 N C 1.553 177.095 175.510 0.052 0.000 1.019 122 N CA 0.804 53.903 53.050 0.081 0.000 0.881 122 N CB -0.384 38.138 38.487 0.059 0.000 0.972 122 N HN 0.288 nan 8.380 nan 0.000 0.435 123 N N 1.302 120.013 118.700 0.017 0.000 2.148 123 N HA -0.070 4.692 4.740 0.038 0.000 0.186 123 N C 1.512 176.974 175.510 -0.081 0.000 1.031 123 N CA 1.052 54.090 53.050 -0.019 0.000 0.848 123 N CB -0.048 38.425 38.487 -0.023 0.000 1.005 123 N HN 0.116 nan 8.380 nan 0.000 0.427 124 K N -1.332 118.967 120.400 -0.168 0.000 2.103 124 K HA -0.148 4.195 4.320 0.038 0.000 0.207 124 K C 0.719 176.989 176.600 -0.550 0.000 1.048 124 K CA 1.478 57.498 56.287 -0.445 0.000 0.930 124 K CB -0.068 32.035 32.500 -0.662 0.000 0.716 124 K HN 0.304 nan 8.250 nan 0.000 0.444 125 Y N -1.817 118.487 120.300 0.006 0.000 2.453 125 Y HA 0.280 4.833 4.550 0.005 0.000 0.247 125 Y C 1.184 177.090 175.900 0.009 0.000 1.124 125 Y CA 0.054 58.158 58.100 0.006 0.000 1.243 125 Y CB 1.350 39.812 38.460 0.003 0.000 1.213 125 Y HN 0.226 nan 8.280 nan 0.000 0.523 126 G N 0.376 109.245 108.800 0.115 0.000 2.162 126 G HA2 -0.345 3.637 3.960 0.038 0.000 0.260 126 G HA3 -0.345 3.637 3.960 0.038 0.000 0.260 126 G C 0.575 175.525 174.900 0.084 0.000 0.976 126 G CA 0.160 45.307 45.100 0.079 0.000 0.655 126 G HN 0.500 nan 8.290 nan 0.000 0.533 127 C N -1.441 117.923 119.300 0.107 0.000 2.480 127 C HA 0.818 5.301 4.460 0.038 0.000 0.344 127 C C 0.893 175.926 174.990 0.072 0.000 1.380 127 C CA -0.794 58.274 59.018 0.083 0.000 2.386 127 C CB 1.130 28.919 27.740 0.082 0.000 2.210 127 C HN 0.358 nan 8.230 nan 0.000 0.640 128 K N 0.548 120.987 120.400 0.065 0.000 3.084 128 K HA 0.381 4.723 4.320 0.038 0.000 0.172 128 K C -1.081 175.558 176.600 0.065 0.000 1.078 128 K CA -0.174 56.153 56.287 0.067 0.000 0.875 128 K CB 1.138 33.681 32.500 0.071 0.000 1.064 128 K HN 0.576 nan 8.250 nan 0.000 0.597 129 V N 4.233 124.179 119.914 0.053 0.000 2.446 129 V HA 0.073 4.216 4.120 0.038 0.000 0.276 129 V C -1.748 174.366 176.094 0.034 0.000 1.030 129 V CA -1.134 61.184 62.300 0.030 0.000 1.033 129 V CB 0.079 31.918 31.823 0.027 0.000 0.993 129 V HN 0.394 nan 8.190 nan 0.000 0.477 130 P HA 0.299 nan 4.420 nan 0.000 0.277 130 P C -0.861 176.452 177.300 0.023 0.000 1.240 130 P CA -0.586 62.565 63.100 0.085 0.000 0.798 130 P CB 1.568 33.331 31.700 0.106 0.000 0.979 131 L N 3.584 124.869 121.223 0.103 0.000 2.307 131 L HA 0.614 4.977 4.340 0.038 0.000 0.284 131 L C -1.017 175.947 176.870 0.156 0.000 1.023 131 L CA -0.714 54.158 54.840 0.053 0.000 0.810 131 L CB 1.711 43.773 42.059 0.006 0.000 1.231 131 L HN 0.186 nan 8.230 nan 0.000 0.423 132 V N 6.612 126.586 119.914 0.100 0.000 2.656 132 V HA 0.581 4.724 4.120 0.038 0.000 0.307 132 V C -1.029 175.123 176.094 0.097 0.000 1.051 132 V CA -0.588 61.842 62.300 0.217 0.000 0.893 132 V CB 1.953 33.992 31.823 0.361 0.000 0.999 132 V HN 0.743 nan 8.190 nan 0.000 0.426 133 L N 6.984 128.248 121.223 0.068 0.000 2.305 133 L HA 0.568 4.930 4.340 0.038 0.000 0.284 133 L C -0.053 176.646 176.870 -0.284 0.000 1.013 133 L CA -0.375 54.419 54.840 -0.077 0.000 0.819 133 L CB 1.716 43.748 42.059 -0.045 0.000 1.227 133 L HN 0.642 nan 8.230 nan 0.000 0.417 134 M N 4.569 123.902 119.600 -0.446 0.000 2.108 134 M HA 0.283 4.786 4.480 0.038 0.000 0.347 134 M C -0.810 175.198 176.300 -0.487 0.000 1.326 134 M CA -0.205 54.551 55.300 -0.908 0.000 1.126 134 M CB 0.269 32.476 32.600 -0.655 0.000 1.606 134 M HN 0.583 nan 8.290 nan 0.000 0.462 135 N N 2.062 120.506 118.700 -0.426 0.000 2.478 135 N HA 0.525 5.287 4.740 0.038 0.000 0.275 135 N C -0.684 174.711 175.510 -0.192 0.000 1.221 135 N CA -0.435 52.508 53.050 -0.179 0.000 0.979 135 N CB 1.575 40.102 38.487 0.068 0.000 1.202 135 N HN 0.729 nan 8.380 nan 0.000 0.564 136 S N -1.054 114.559 115.700 -0.145 0.000 2.715 136 S HA 0.415 4.908 4.470 0.038 0.000 0.307 136 S C 0.885 175.415 174.600 -0.116 0.000 1.119 136 S CA -0.782 57.316 58.200 -0.170 0.000 0.937 136 S CB 0.397 63.425 63.200 -0.286 0.000 1.150 136 S HN 0.521 nan 8.310 nan 0.000 0.521 137 F N 0.597 120.491 119.950 -0.092 0.000 2.333 137 F HA 0.093 4.643 4.527 0.038 0.000 0.300 137 F C 1.364 177.148 175.800 -0.026 0.000 1.083 137 F CA 1.149 59.105 58.000 -0.075 0.000 1.395 137 F CB -1.269 37.650 39.000 -0.135 0.000 1.056 137 F HN 0.539 nan 8.300 nan 0.000 0.529 138 N N -0.032 118.327 118.700 -0.569 0.000 2.409 138 N HA -0.068 4.695 4.740 0.038 0.000 0.179 138 N C 1.341 176.764 175.510 -0.144 0.000 1.032 138 N CA 1.311 54.153 53.050 -0.347 0.000 0.898 138 N CB -0.064 38.157 38.487 -0.443 0.000 0.971 138 N HN 0.540 nan 8.380 nan 0.000 0.441 139 T N -3.978 110.508 114.554 -0.114 0.000 3.043 139 T HA 0.120 4.492 4.350 0.038 0.000 0.272 139 T C 1.219 175.925 174.700 0.011 0.000 0.990 139 T CA -0.191 61.878 62.100 -0.051 0.000 0.897 139 T CB 0.000 68.824 68.868 -0.073 0.000 1.111 139 T HN 0.109 nan 8.240 nan 0.000 0.529 140 H N 2.130 121.167 119.070 -0.056 0.000 2.326 140 H HA 0.045 4.623 4.556 0.037 0.000 0.301 140 H C 1.580 176.914 175.328 0.010 0.000 1.081 140 H CA 2.019 58.049 56.048 -0.031 0.000 1.334 140 H CB -0.215 29.527 29.762 -0.032 0.000 1.385 140 H HN 0.214 nan 8.280 nan 0.000 0.504 141 D N 0.095 120.479 120.400 -0.026 0.000 2.117 141 D HA -0.122 4.540 4.640 0.038 0.000 0.198 141 D C 1.687 177.974 176.300 -0.021 0.000 0.982 141 D CA 1.218 55.181 54.000 -0.061 0.000 0.828 141 D CB -0.292 40.500 40.800 -0.014 0.000 0.967 141 D HN 0.443 nan 8.370 nan 0.000 0.464 142 D N -0.063 120.329 120.400 -0.013 0.000 2.097 142 D HA -0.096 4.566 4.640 0.038 0.000 0.195 142 D C 2.023 178.315 176.300 -0.013 0.000 0.989 142 D CA 1.189 55.185 54.000 -0.008 0.000 0.827 142 D CB -0.566 40.229 40.800 -0.008 0.000 0.966 142 D HN 0.117 nan 8.370 nan 0.000 0.456 143 T N -0.481 114.056 114.554 -0.028 0.000 2.720 143 T HA -0.214 4.158 4.350 0.038 0.000 0.268 143 T C 1.712 176.394 174.700 -0.031 0.000 1.037 143 T CA 1.681 63.766 62.100 -0.026 0.000 1.144 143 T CB -0.480 68.368 68.868 -0.033 0.000 0.864 143 T HN 0.330 nan 8.240 nan 0.000 0.444 144 H N 2.079 121.038 119.070 -0.185 0.000 2.319 144 H HA -0.158 4.421 4.556 0.038 0.000 0.297 144 H C 2.186 177.457 175.328 -0.096 0.000 1.097 144 H CA 2.321 58.265 56.048 -0.175 0.000 1.285 144 H CB -0.064 29.544 29.762 -0.255 0.000 1.368 144 H HN 0.436 nan 8.280 nan 0.000 0.495 145 K N 0.113 120.511 120.400 -0.005 0.000 2.025 145 K HA -0.083 4.260 4.320 0.038 0.000 0.207 145 K C 1.903 178.446 176.600 -0.095 0.000 1.049 145 K CA 1.766 58.020 56.287 -0.055 0.000 0.933 145 K CB -0.275 32.226 32.500 0.002 0.000 0.714 145 K HN 0.218 nan 8.250 nan 0.000 0.438 146 I N 2.393 122.922 120.570 -0.068 0.000 2.163 146 I HA -0.202 3.990 4.170 0.038 0.000 0.243 146 I C 2.519 178.554 176.117 -0.137 0.000 1.085 146 I CA 1.434 62.684 61.300 -0.083 0.000 1.347 146 I CB -1.404 36.583 38.000 -0.021 0.000 1.044 146 I HN 0.303 nan 8.210 nan 0.000 0.408 147 V N -0.904 118.982 119.914 -0.047 0.000 3.026 147 V HA -0.173 3.969 4.120 0.038 0.000 0.265 147 V C 2.168 178.224 176.094 -0.064 0.000 1.121 147 V CA 1.624 63.964 62.300 0.065 0.000 1.142 147 V CB -1.187 30.729 31.823 0.154 0.000 0.730 147 V HN 0.465 nan 8.190 nan 0.000 0.503 148 E N 2.077 122.183 120.200 -0.157 0.000 2.171 148 E HA -0.313 4.060 4.350 0.038 0.000 0.197 148 E C 2.185 178.674 176.600 -0.184 0.000 0.997 148 E CA 1.885 58.194 56.400 -0.152 0.000 0.810 148 E CB -0.161 29.449 29.700 -0.151 0.000 0.738 148 E HN 0.924 nan 8.360 nan 0.000 0.467 149 K N -0.539 119.658 120.400 -0.339 0.000 2.360 149 K HA -0.177 4.166 4.320 0.038 0.000 0.201 149 K C 0.584 176.946 176.600 -0.395 0.000 1.046 149 K CA 1.301 57.335 56.287 -0.421 0.000 0.940 149 K CB -0.202 31.962 32.500 -0.559 0.000 0.748 149 K HN 0.223 nan 8.250 nan 0.000 0.465 150 Y N 1.359 121.640 120.300 -0.032 0.000 2.571 150 Y HA 0.200 4.773 4.550 0.039 0.000 0.275 150 Y C 1.706 177.592 175.900 -0.024 0.000 1.179 150 Y CA -0.331 57.756 58.100 -0.022 0.000 1.242 150 Y CB 0.241 38.691 38.460 -0.017 0.000 1.126 150 Y HN 0.010 nan 8.280 nan 0.000 0.524 151 T N 0.077 114.662 114.554 0.051 0.000 2.737 151 T HA -0.186 4.187 4.350 0.038 0.000 0.269 151 T C 1.585 176.306 174.700 0.035 0.000 1.040 151 T CA 1.784 63.899 62.100 0.026 0.000 1.142 151 T CB -0.111 68.749 68.868 -0.014 0.000 0.861 151 T HN 0.300 nan 8.240 nan 0.000 0.456 152 N N 0.785 119.508 118.700 0.038 0.000 2.280 152 N HA 0.175 4.938 4.740 0.038 0.000 0.192 152 N C -0.072 175.468 175.510 0.050 0.000 1.109 152 N CA -0.023 53.048 53.050 0.034 0.000 0.855 152 N CB 0.232 38.731 38.487 0.020 0.000 0.974 152 N HN 0.222 nan 8.380 nan 0.000 0.482 153 S N 0.867 116.616 115.700 0.080 0.000 2.576 153 S HA 0.036 4.529 4.470 0.038 0.000 0.276 153 S C 0.724 175.355 174.600 0.052 0.000 1.339 153 S CA -0.414 57.834 58.200 0.080 0.000 1.039 153 S CB 0.689 63.962 63.200 0.121 0.000 0.902 153 S HN 0.212 nan 8.310 nan 0.000 0.516 154 N N 1.907 120.631 118.700 0.040 0.000 3.243 154 N HA 0.242 5.005 4.740 0.038 0.000 0.310 154 N C -1.116 174.414 175.510 0.033 0.000 1.313 154 N CA -0.067 53.004 53.050 0.034 0.000 1.204 154 N CB -0.200 38.305 38.487 0.031 0.000 1.483 154 N HN 0.353 nan 8.380 nan 0.000 0.553 155 V N 0.562 120.496 119.914 0.033 0.000 2.852 155 V HA 0.267 4.410 4.120 0.038 0.000 0.300 155 V C -1.677 174.442 176.094 0.042 0.000 1.205 155 V CA -0.979 61.340 62.300 0.032 0.000 0.940 155 V CB 1.915 33.739 31.823 0.002 0.000 1.047 155 V HN 0.167 nan 8.190 nan 0.000 0.429 156 D N 6.484 126.928 120.400 0.073 0.000 2.317 156 D HA 0.443 5.105 4.640 0.038 0.000 0.252 156 D C -0.222 176.137 176.300 0.098 0.000 1.174 156 D CA 0.444 54.486 54.000 0.069 0.000 0.866 156 D CB 1.566 42.452 40.800 0.142 0.000 1.127 156 D HN 0.508 nan 8.370 nan 0.000 0.467 157 I N 2.786 123.363 120.570 0.012 0.000 2.355 157 I HA 0.170 4.362 4.170 0.038 0.000 0.288 157 I C -0.031 176.093 176.117 0.012 0.000 0.999 157 I CA -0.653 60.683 61.300 0.060 0.000 1.163 157 I CB 0.945 38.964 38.000 0.031 0.000 1.316 157 I HN 0.195 nan 8.210 nan 0.000 0.454 158 H N 2.934 122.097 119.070 0.156 0.000 2.502 158 H HA 0.682 5.259 4.556 0.036 0.000 0.338 158 H C -0.062 175.384 175.328 0.196 0.000 1.155 158 H CA -0.392 55.774 56.048 0.197 0.000 1.237 158 H CB 1.825 31.769 29.762 0.303 0.000 1.534 158 H HN 0.599 nan 8.280 nan 0.000 0.523 159 T N -0.147 114.605 114.554 0.330 0.000 2.903 159 T HA 0.663 5.036 4.350 0.038 0.000 0.299 159 T C -1.076 173.876 174.700 0.420 0.000 1.093 159 T CA -1.020 61.248 62.100 0.281 0.000 1.002 159 T CB 1.158 70.153 68.868 0.212 0.000 1.127 159 T HN 0.525 nan 8.240 nan 0.000 0.488 160 F N -0.534 119.532 119.950 0.194 0.000 2.631 160 F HA 0.756 5.305 4.527 0.036 0.000 0.308 160 F C -1.075 174.687 175.800 -0.064 0.000 1.097 160 F CA -1.256 56.791 58.000 0.078 0.000 0.952 160 F CB 1.327 40.346 39.000 0.031 0.000 1.307 160 F HN 0.572 nan 8.300 nan 0.000 0.450 161 N N 2.521 121.074 118.700 -0.244 0.000 2.444 161 N HA 0.205 4.968 4.740 0.038 0.000 0.271 161 N C -0.596 174.876 175.510 -0.064 0.000 1.069 161 N CA -0.377 52.443 53.050 -0.384 0.000 0.965 161 N CB 1.200 39.319 38.487 -0.613 0.000 1.092 161 N HN 0.905 nan 8.380 nan 0.000 0.476 162 Q N 1.608 121.346 119.800 -0.103 0.000 2.526 162 Q HA 0.326 4.689 4.340 0.038 0.000 0.207 162 Q C -0.296 175.673 176.000 -0.052 0.000 1.078 162 Q CA -0.574 55.233 55.803 0.006 0.000 1.041 162 Q CB 0.184 28.889 28.738 -0.056 0.000 1.228 162 Q HN 0.418 nan 8.270 nan 0.000 0.603 163 S N 0.273 115.912 115.700 -0.102 0.000 2.566 163 S HA 0.054 4.546 4.470 0.038 0.000 0.280 163 S C -0.263 174.191 174.600 -0.244 0.000 1.343 163 S CA -0.247 57.836 58.200 -0.196 0.000 1.036 163 S CB 0.277 63.230 63.200 -0.411 0.000 0.866 163 S HN 0.506 nan 8.310 nan 0.000 0.526 164 K N 2.174 122.464 120.400 -0.184 0.000 2.483 164 K HA 0.359 4.702 4.320 0.038 0.000 0.256 164 K C -1.738 174.836 176.600 -0.043 0.000 0.961 164 K CA -0.488 55.678 56.287 -0.201 0.000 0.873 164 K CB 0.422 32.658 32.500 -0.439 0.000 1.107 164 K HN 0.448 nan 8.250 nan 0.000 0.432 165 Y N 3.190 123.276 120.300 -0.358 0.000 2.496 165 Y HA 0.416 4.989 4.550 0.038 0.000 0.331 165 Y C -2.181 173.587 175.900 -0.221 0.000 1.140 165 Y CA -3.173 54.653 58.100 -0.457 0.000 1.166 165 Y CB 1.078 39.124 38.460 -0.690 0.000 1.249 165 Y HN 0.525 nan 8.280 nan 0.000 0.479 166 P HA 0.230 nan 4.420 nan 0.000 0.281 166 P C -0.498 176.813 177.300 0.018 0.000 1.252 166 P CA -0.383 62.553 63.100 -0.274 0.000 0.778 166 P CB 0.993 32.378 31.700 -0.526 0.000 0.895 167 R N 1.457 122.038 120.500 0.135 0.000 2.679 167 R HA 0.275 4.638 4.340 0.038 0.000 0.268 167 R C -0.113 176.186 176.300 -0.002 0.000 1.044 167 R CA -0.167 56.009 56.100 0.127 0.000 1.105 167 R CB 0.236 30.655 30.300 0.198 0.000 0.989 167 R HN 0.316 nan 8.270 nan 0.000 0.447 168 V N 3.826 123.675 119.914 -0.107 0.000 2.417 168 V HA 0.145 4.288 4.120 0.038 0.000 0.291 168 V C -0.084 175.828 176.094 -0.303 0.000 1.024 168 V CA -0.767 61.394 62.300 -0.231 0.000 0.861 168 V CB 1.951 33.515 31.823 -0.432 0.000 0.985 168 V HN 0.465 nan 8.190 nan 0.000 0.436 169 V N 5.580 125.321 119.914 -0.289 0.000 2.485 169 V HA 0.138 4.281 4.120 0.038 0.000 0.287 169 V C 1.403 177.357 176.094 -0.235 0.000 1.022 169 V CA 0.902 63.002 62.300 -0.334 0.000 1.067 169 V CB 0.708 32.358 31.823 -0.288 0.000 0.967 169 V HN 1.104 nan 8.190 nan 0.000 0.479 170 A N 4.905 127.605 122.820 -0.200 0.000 1.845 170 A HA -0.176 4.167 4.320 0.038 0.000 0.215 170 A C 1.943 179.546 177.584 0.032 0.000 1.195 170 A CA 1.723 53.718 52.037 -0.071 0.000 0.616 170 A CB -0.566 18.392 19.000 -0.071 0.000 0.832 170 A HN 0.990 nan 8.150 nan 0.000 0.443 171 D N -0.131 120.259 120.400 -0.018 0.000 2.106 171 D HA -0.226 4.437 4.640 0.038 0.000 0.191 171 D C 1.541 177.873 176.300 0.054 0.000 0.997 171 D CA 2.040 56.048 54.000 0.014 0.000 0.834 171 D CB -0.758 40.029 40.800 -0.022 0.000 0.956 171 D HN 0.627 nan 8.370 nan 0.000 0.448 172 E N -1.751 118.471 120.200 0.036 0.000 2.400 172 E HA 0.113 4.486 4.350 0.038 0.000 0.195 172 E C -0.104 176.590 176.600 0.157 0.000 1.012 172 E CA -0.348 56.092 56.400 0.066 0.000 0.875 172 E CB -0.132 29.581 29.700 0.022 0.000 0.859 172 E HN 0.188 nan 8.360 nan 0.000 0.498 173 F N 0.640 120.587 119.950 -0.004 0.000 3.004 173 F HA -0.239 4.311 4.527 0.038 0.000 0.264 173 F C -0.352 175.470 175.800 0.037 0.000 0.979 173 F CA 0.141 58.153 58.000 0.020 0.000 0.896 173 F CB -0.714 38.306 39.000 0.034 0.000 0.813 173 F HN -0.137 nan 8.300 nan 0.000 0.804 174 V N -1.384 118.515 119.914 -0.025 0.000 2.864 174 V HA 0.786 4.929 4.120 0.038 0.000 0.314 174 V C -2.428 173.638 176.094 -0.046 0.000 1.073 174 V CA -2.717 59.587 62.300 0.007 0.000 0.956 174 V CB 1.878 33.723 31.823 0.037 0.000 1.023 174 V HN -0.038 nan 8.190 nan 0.000 0.435 175 P HA 0.035 nan 4.420 nan 0.000 0.264 175 P C -0.131 177.162 177.300 -0.011 0.000 1.193 175 P CA 0.196 63.267 63.100 -0.048 0.000 0.763 175 P CB 0.316 31.973 31.700 -0.072 0.000 0.810 176 W N 7.173 128.318 121.300 -0.258 0.000 2.321 176 W HA -0.100 4.583 4.660 0.037 0.000 0.306 176 W C -1.166 175.169 176.519 -0.306 0.000 1.217 176 W CA 1.343 58.536 57.345 -0.254 0.000 1.257 176 W CB -2.385 26.927 29.460 -0.247 0.000 1.145 176 W HN 0.498 nan 8.180 nan 0.000 0.509 177 P HA -0.155 nan 4.420 nan 0.000 0.218 177 P C 1.840 179.011 177.300 -0.215 0.000 1.148 177 P CA 2.665 65.472 63.100 -0.487 0.000 0.822 177 P CB -0.194 30.994 31.700 -0.854 0.000 0.784 178 S N -0.669 114.953 115.700 -0.130 0.000 2.442 178 S HA -0.090 4.403 4.470 0.038 0.000 0.236 178 S C 1.329 175.919 174.600 -0.016 0.000 1.007 178 S CA 1.100 59.274 58.200 -0.044 0.000 0.965 178 S CB -0.561 62.632 63.200 -0.012 0.000 0.773 178 S HN 0.353 nan 8.310 nan 0.000 0.504 179 K N 0.333 120.734 120.400 0.001 0.000 2.410 179 K HA 0.265 4.608 4.320 0.038 0.000 0.200 179 K C 1.106 177.692 176.600 -0.023 0.000 1.023 179 K CA 0.390 56.699 56.287 0.037 0.000 1.149 179 K CB 0.431 33.022 32.500 0.152 0.000 0.859 179 K HN 0.365 nan 8.250 nan 0.000 0.514 180 G N 2.134 110.877 108.800 -0.094 0.000 2.176 180 G HA2 -0.264 3.719 3.960 0.038 0.000 0.232 180 G HA3 -0.264 3.719 3.960 0.038 0.000 0.232 180 G C 0.106 174.864 174.900 -0.237 0.000 0.986 180 G CA -0.145 44.881 45.100 -0.124 0.000 0.643 180 G HN 0.185 nan 8.290 nan 0.000 0.522 181 K N 2.097 122.237 120.400 -0.433 0.000 2.187 181 K HA 0.520 4.863 4.320 0.038 0.000 0.242 181 K C 1.624 177.872 176.600 -0.586 0.000 1.179 181 K CA 0.591 56.436 56.287 -0.736 0.000 1.097 181 K CB -0.297 31.171 32.500 -1.721 0.000 1.634 181 K HN 0.339 nan 8.250 nan 0.000 0.335 182 T N -1.716 112.662 114.554 -0.292 0.000 3.040 182 T HA 0.035 4.408 4.350 0.038 0.000 0.250 182 T C 0.426 175.214 174.700 0.147 0.000 1.058 182 T CA -0.182 61.890 62.100 -0.047 0.000 0.988 182 T CB -0.451 68.448 68.868 0.051 0.000 0.993 182 T HN 0.519 nan 8.240 nan 0.000 0.519 183 D N 2.128 122.516 120.400 -0.020 0.000 2.372 183 D HA 0.080 4.743 4.640 0.038 0.000 0.243 183 D C 1.550 177.937 176.300 0.145 0.000 1.297 183 D CA -0.623 53.401 54.000 0.040 0.000 0.958 183 D CB 0.738 41.523 40.800 -0.026 0.000 1.114 183 D HN 0.302 nan 8.370 nan 0.000 0.496 184 K N -0.388 120.109 120.400 0.162 0.000 2.160 184 K HA -0.243 4.100 4.320 0.038 0.000 0.206 184 K C 1.197 177.988 176.600 0.318 0.000 1.047 184 K CA 1.381 57.847 56.287 0.298 0.000 0.930 184 K CB -0.429 32.263 32.500 0.320 0.000 0.720 184 K HN 0.444 nan 8.250 nan 0.000 0.450 185 E N 0.704 120.978 120.200 0.123 0.000 2.409 185 E HA -0.080 4.293 4.350 0.038 0.000 0.198 185 E C 1.912 178.483 176.600 -0.048 0.000 1.024 185 E CA 0.997 57.443 56.400 0.078 0.000 0.861 185 E CB 0.005 29.709 29.700 0.008 0.000 0.788 185 E HN 0.666 nan 8.360 nan 0.000 0.521 186 G N 0.190 108.827 108.800 -0.272 0.000 2.813 186 G HA2 -0.004 3.979 3.960 0.038 0.000 0.209 186 G HA3 -0.004 3.979 3.960 0.038 0.000 0.209 186 G C -0.100 174.495 174.900 -0.509 0.000 1.150 186 G CA -0.197 44.544 45.100 -0.599 0.000 0.785 186 G HN 0.043 nan 8.290 nan 0.000 0.535 187 W N -0.983 120.344 121.300 0.045 0.000 2.929 187 W HA 0.691 5.373 4.660 0.038 0.000 0.345 187 W C -0.642 176.113 176.519 0.393 0.000 1.151 187 W CA -1.449 55.910 57.345 0.024 0.000 1.111 187 W CB 1.008 30.172 29.460 -0.493 0.000 1.449 187 W HN 0.091 nan 8.180 nan 0.000 0.572 188 Y N -1.692 118.893 120.300 0.474 0.000 2.609 188 Y HA 0.731 5.303 4.550 0.038 0.000 0.336 188 Y C -3.071 173.084 175.900 0.426 0.000 1.129 188 Y CA -3.402 54.996 58.100 0.497 0.000 1.040 188 Y CB 1.317 39.926 38.460 0.249 0.000 1.310 188 Y HN 0.040 nan 8.280 nan 0.000 0.460 189 P HA 0.256 nan 4.420 nan 0.000 0.293 189 P C -2.587 174.688 177.300 -0.041 0.000 1.300 189 P CA -1.957 61.113 63.100 -0.051 0.000 0.792 189 P CB 1.199 32.858 31.700 -0.069 0.000 0.925 190 P HA 0.157 nan 4.420 nan 0.000 0.220 190 P C 0.443 177.765 177.300 0.037 0.000 1.778 190 P CA 0.458 63.566 63.100 0.013 0.000 0.912 190 P CB -0.482 31.064 31.700 -0.257 0.000 1.861 191 G N 2.397 111.201 108.800 0.007 0.000 2.756 191 G HA2 -0.225 3.758 3.960 0.038 0.000 0.678 191 G HA3 -0.225 3.758 3.960 0.038 0.000 0.678 191 G C 0.280 175.119 174.900 -0.101 0.000 1.349 191 G CA -0.114 44.922 45.100 -0.106 0.000 0.847 191 G HN 0.538 nan 8.290 nan 0.000 0.548 192 H N -0.794 118.285 119.070 0.015 0.000 2.551 192 H HA 0.330 4.909 4.556 0.039 0.000 0.266 192 H C 2.414 177.734 175.328 -0.012 0.000 0.977 192 H CA 1.456 57.487 56.048 -0.028 0.000 1.163 192 H CB -0.448 29.283 29.762 -0.052 0.000 1.381 192 H HN 0.963 nan 8.280 nan 0.000 0.581 193 G N 0.809 109.740 108.800 0.217 0.000 2.462 193 G HA2 -0.346 3.636 3.960 0.038 0.000 0.220 193 G HA3 -0.346 3.636 3.960 0.038 0.000 0.220 193 G C 1.318 176.353 174.900 0.226 0.000 1.121 193 G CA 1.013 46.286 45.100 0.289 0.000 0.758 193 G HN 0.526 nan 8.290 nan 0.000 0.559 194 D N -0.405 120.066 120.400 0.118 0.000 2.350 194 D HA -0.063 4.600 4.640 0.038 0.000 0.216 194 D C 2.307 178.648 176.300 0.067 0.000 0.968 194 D CA 0.561 54.610 54.000 0.082 0.000 0.894 194 D CB -0.024 40.764 40.800 -0.021 0.000 0.909 194 D HN 0.080 nan 8.370 nan 0.000 0.520 195 V N -0.351 119.544 119.914 -0.032 0.000 2.324 195 V HA -0.269 3.874 4.120 0.038 0.000 0.250 195 V C 1.657 177.682 176.094 -0.115 0.000 1.060 195 V CA 1.713 63.954 62.300 -0.098 0.000 1.042 195 V CB -0.548 31.076 31.823 -0.332 0.000 0.650 195 V HN 0.161 nan 8.190 nan 0.000 0.450 196 F N 1.202 121.246 119.950 0.157 0.000 2.051 196 F HA -0.000 4.548 4.527 0.037 0.000 0.296 196 F C 0.341 176.188 175.800 0.079 0.000 1.122 196 F CA 1.968 60.048 58.000 0.134 0.000 1.201 196 F CB -2.554 36.562 39.000 0.195 0.000 0.978 196 F HN 0.264 nan 8.300 nan 0.000 0.472 197 P HA -0.141 nan 4.420 nan 0.000 0.217 197 P C 1.388 178.732 177.300 0.073 0.000 1.150 197 P CA 2.197 65.382 63.100 0.143 0.000 0.832 197 P CB -0.261 31.527 31.700 0.147 0.000 0.787 198 A N -0.024 122.845 122.820 0.082 0.000 1.898 198 A HA -0.150 4.193 4.320 0.038 0.000 0.216 198 A C 2.242 179.688 177.584 -0.230 0.000 1.181 198 A CA 1.394 53.467 52.037 0.060 0.000 0.620 198 A CB -1.652 17.517 19.000 0.282 0.000 0.819 198 A HN 0.165 nan 8.150 nan 0.000 0.442 199 L N -1.084 119.952 121.223 -0.311 0.000 2.042 199 L HA -0.170 4.193 4.340 0.038 0.000 0.210 199 L C 2.392 179.070 176.870 -0.320 0.000 1.076 199 L CA 1.923 56.413 54.840 -0.584 0.000 0.749 199 L CB -0.413 41.484 42.059 -0.270 0.000 0.893 199 L HN 0.287 nan 8.230 nan 0.000 0.432 200 M N -0.419 119.107 119.600 -0.122 0.000 2.067 200 M HA -0.189 4.313 4.480 0.038 0.000 0.260 200 M C 2.073 178.321 176.300 -0.087 0.000 1.069 200 M CA 1.554 56.812 55.300 -0.071 0.000 1.117 200 M CB -1.493 31.107 32.600 -0.000 0.000 1.334 200 M HN 0.343 nan 8.290 nan 0.000 0.407 201 N N 0.389 119.049 118.700 -0.067 0.000 2.289 201 N HA -0.100 4.663 4.740 0.038 0.000 0.184 201 N C 1.710 177.176 175.510 -0.072 0.000 1.016 201 N CA 1.589 54.613 53.050 -0.044 0.000 0.872 201 N CB -0.488 37.997 38.487 -0.003 0.000 0.973 201 N HN 0.465 nan 8.380 nan 0.000 0.433 202 S N -1.222 114.389 115.700 -0.148 0.000 2.489 202 S HA 0.125 4.618 4.470 0.038 0.000 0.228 202 S C 1.645 176.165 174.600 -0.133 0.000 0.995 202 S CA 0.995 59.106 58.200 -0.149 0.000 0.934 202 S CB -0.038 62.962 63.200 -0.335 0.000 0.771 202 S HN 0.427 nan 8.310 nan 0.000 0.522 203 G N 1.501 110.212 108.800 -0.149 0.000 2.241 203 G HA2 -0.283 3.700 3.960 0.038 0.000 0.244 203 G HA3 -0.283 3.700 3.960 0.038 0.000 0.244 203 G C 1.045 175.825 174.900 -0.201 0.000 0.998 203 G CA 0.437 45.457 45.100 -0.133 0.000 0.621 203 G HN 0.412 nan 8.290 nan 0.000 0.519 204 K N -0.107 120.125 120.400 -0.281 0.000 2.025 204 K HA 0.101 4.443 4.320 0.038 0.000 0.207 204 K C 2.442 178.791 176.600 -0.418 0.000 1.049 204 K CA 1.426 57.444 56.287 -0.449 0.000 0.933 204 K CB -0.602 31.658 32.500 -0.400 0.000 0.714 204 K HN 0.470 nan 8.250 nan 0.000 0.438 205 L N 2.697 123.809 121.223 -0.185 0.000 1.978 205 L HA -0.253 4.110 4.340 0.038 0.000 0.218 205 L C 1.712 178.561 176.870 -0.035 0.000 1.075 205 L CA 2.043 56.871 54.840 -0.021 0.000 0.767 205 L CB -0.987 41.061 42.059 -0.018 0.000 0.890 205 L HN 0.180 nan 8.230 nan 0.000 0.434 206 D N -1.198 119.156 120.400 -0.078 0.000 2.123 206 D HA -0.171 4.491 4.640 0.038 0.000 0.196 206 D C 1.976 178.226 176.300 -0.084 0.000 0.992 206 D CA 1.836 55.801 54.000 -0.059 0.000 0.833 206 D CB -0.136 40.629 40.800 -0.058 0.000 0.954 206 D HN 0.445 nan 8.370 nan 0.000 0.455 207 T N 0.977 115.419 114.554 -0.188 0.000 2.544 207 T HA -0.209 4.164 4.350 0.038 0.000 0.264 207 T C 1.825 176.427 174.700 -0.163 0.000 1.096 207 T CA 1.272 63.224 62.100 -0.247 0.000 1.181 207 T CB -0.645 67.939 68.868 -0.473 0.000 0.864 207 T HN 0.064 nan 8.240 nan 0.000 0.415 208 F N 0.772 120.683 119.950 -0.066 0.000 2.161 208 F HA -0.032 4.519 4.527 0.039 0.000 0.300 208 F C 2.173 177.959 175.800 -0.024 0.000 1.089 208 F CA 0.204 58.170 58.000 -0.057 0.000 1.282 208 F CB -1.129 37.822 39.000 -0.082 0.000 1.010 208 F HN 0.049 nan 8.300 nan 0.000 0.485 209 L N 0.340 121.648 121.223 0.141 0.000 1.989 209 L HA -0.246 4.116 4.340 0.038 0.000 0.211 209 L C 2.779 179.685 176.870 0.059 0.000 1.071 209 L CA 2.267 57.154 54.840 0.079 0.000 0.749 209 L CB -1.679 40.406 42.059 0.044 0.000 0.890 209 L HN 0.292 nan 8.230 nan 0.000 0.431 210 S N -1.129 114.594 115.700 0.038 0.000 2.387 210 S HA -0.281 4.211 4.470 0.038 0.000 0.230 210 S C 1.683 176.311 174.600 0.047 0.000 1.035 210 S CA 1.293 59.511 58.200 0.030 0.000 1.014 210 S CB -0.692 62.515 63.200 0.011 0.000 0.836 210 S HN 0.615 nan 8.310 nan 0.000 0.466 211 Q N 0.905 120.748 119.800 0.071 0.000 2.482 211 Q HA 0.314 4.676 4.340 0.038 0.000 0.209 211 Q C 1.274 177.323 176.000 0.081 0.000 0.961 211 Q CA 0.265 56.118 55.803 0.085 0.000 0.945 211 Q CB -0.212 28.601 28.738 0.125 0.000 1.012 211 Q HN 0.811 nan 8.270 nan 0.000 0.515 212 G N 1.184 110.029 108.800 0.074 0.000 2.136 212 G HA2 -0.227 3.756 3.960 0.038 0.000 0.242 212 G HA3 -0.227 3.756 3.960 0.038 0.000 0.242 212 G C -0.166 174.778 174.900 0.073 0.000 0.989 212 G CA -0.259 44.880 45.100 0.065 0.000 0.682 212 G HN 0.063 nan 8.290 nan 0.000 0.522 213 K N 0.147 120.600 120.400 0.088 0.000 2.295 213 K HA 0.386 4.729 4.320 0.038 0.000 0.270 213 K C 0.964 177.604 176.600 0.067 0.000 1.011 213 K CA 0.134 56.466 56.287 0.075 0.000 0.953 213 K CB 1.179 33.712 32.500 0.055 0.000 0.956 213 K HN 0.525 nan 8.250 nan 0.000 0.477 214 E N 0.363 120.613 120.200 0.083 0.000 2.441 214 E HA 0.087 4.460 4.350 0.038 0.000 0.212 214 E C -0.558 175.963 176.600 -0.131 0.000 0.840 214 E CA 0.096 56.510 56.400 0.022 0.000 1.143 214 E CB 0.549 30.317 29.700 0.114 0.000 1.153 214 E HN 0.413 nan 8.360 nan 0.000 0.539 215 Y N -0.214 120.122 120.300 0.060 0.000 2.512 215 Y HA 0.482 5.054 4.550 0.038 0.000 0.348 215 Y C -0.722 175.196 175.900 0.031 0.000 0.990 215 Y CA -1.081 57.070 58.100 0.084 0.000 1.033 215 Y CB 2.115 40.666 38.460 0.151 0.000 1.259 215 Y HN -0.241 nan 8.280 nan 0.000 0.461 216 V N 4.440 124.450 119.914 0.160 0.000 2.555 216 V HA 0.521 4.664 4.120 0.038 0.000 0.302 216 V C -1.658 174.440 176.094 0.006 0.000 1.038 216 V CA -0.774 61.542 62.300 0.027 0.000 0.887 216 V CB 1.416 33.219 31.823 -0.033 0.000 0.991 216 V HN 0.577 nan 8.190 nan 0.000 0.434 217 F N 7.336 127.067 119.950 -0.366 0.000 2.361 217 F HA 0.693 5.243 4.527 0.038 0.000 0.364 217 F C -0.520 174.964 175.800 -0.527 0.000 1.117 217 F CA -0.848 56.696 58.000 -0.760 0.000 1.071 217 F CB 1.223 39.551 39.000 -1.121 0.000 1.188 217 F HN 0.308 nan 8.300 nan 0.000 0.464 218 V N 5.914 125.401 119.914 -0.712 0.000 2.472 218 V HA 0.903 5.046 4.120 0.038 0.000 0.290 218 V C -0.102 175.510 176.094 -0.804 0.000 1.037 218 V CA -0.274 61.650 62.300 -0.626 0.000 0.908 218 V CB 0.925 32.517 31.823 -0.386 0.000 0.985 218 V HN 1.051 nan 8.190 nan 0.000 0.454 219 A N 3.855 126.268 122.820 -0.678 0.000 2.612 219 A HA 0.655 4.998 4.320 0.038 0.000 0.293 219 A C -0.871 176.510 177.584 -0.339 0.000 1.075 219 A CA -0.895 50.834 52.037 -0.514 0.000 0.680 219 A CB 1.221 19.848 19.000 -0.622 0.000 1.279 219 A HN 0.657 nan 8.150 nan 0.000 0.411 220 N N 1.190 119.749 118.700 -0.234 0.000 2.454 220 N HA 0.106 4.868 4.740 0.038 0.000 0.254 220 N C 1.480 176.867 175.510 -0.205 0.000 1.228 220 N CA 0.729 53.665 53.050 -0.190 0.000 0.900 220 N CB 1.188 39.599 38.487 -0.126 0.000 1.089 220 N HN 0.782 nan 8.380 nan 0.000 0.449 221 S N -0.155 115.411 115.700 -0.224 0.000 2.515 221 S HA -0.140 4.353 4.470 0.038 0.000 0.231 221 S C 0.603 175.008 174.600 -0.325 0.000 0.987 221 S CA 0.743 58.810 58.200 -0.221 0.000 0.936 221 S CB -0.149 62.935 63.200 -0.193 0.000 0.766 221 S HN 0.654 nan 8.310 nan 0.000 0.528 222 D N 0.391 120.522 120.400 -0.449 0.000 2.388 222 D HA 0.161 4.824 4.640 0.038 0.000 0.221 222 D C -0.047 176.109 176.300 -0.239 0.000 1.133 222 D CA -0.499 53.102 54.000 -0.665 0.000 0.831 222 D CB -0.631 39.690 40.800 -0.799 0.000 0.962 222 D HN 0.283 nan 8.370 nan 0.000 0.502 223 N N 1.184 119.804 118.700 -0.132 0.000 2.462 223 N HA 0.141 4.904 4.740 0.038 0.000 0.242 223 N C 0.581 176.100 175.510 0.015 0.000 1.010 223 N CA -0.395 52.609 53.050 -0.077 0.000 0.939 223 N CB 0.917 39.389 38.487 -0.025 0.000 1.127 223 N HN 0.079 nan 8.380 nan 0.000 0.509 224 L N 2.013 123.251 121.223 0.025 0.000 2.465 224 L HA 0.124 4.487 4.340 0.038 0.000 0.224 224 L C 1.882 178.851 176.870 0.166 0.000 1.145 224 L CA 0.719 55.606 54.840 0.079 0.000 0.834 224 L CB 0.044 42.086 42.059 -0.029 0.000 0.944 224 L HN 0.608 nan 8.230 nan 0.000 0.451 225 G N -0.517 108.372 108.800 0.148 0.000 2.939 225 G HA2 0.151 4.134 3.960 0.038 0.000 0.210 225 G HA3 0.151 4.134 3.960 0.038 0.000 0.210 225 G C 0.828 175.871 174.900 0.239 0.000 1.160 225 G CA 0.339 45.587 45.100 0.247 0.000 0.770 225 G HN 0.309 nan 8.290 nan 0.000 0.543 226 A N 1.273 124.216 122.820 0.205 0.000 2.990 226 A HA 0.580 4.923 4.320 0.038 0.000 0.282 226 A C 0.323 178.094 177.584 0.312 0.000 1.688 226 A CA -0.488 51.711 52.037 0.269 0.000 1.391 226 A CB -1.035 18.027 19.000 0.104 0.000 1.112 226 A HN 0.557 nan 8.150 nan 0.000 0.588 227 I N -1.243 119.462 120.570 0.224 0.000 2.577 227 I HA 0.584 4.776 4.170 0.038 0.000 0.305 227 I C 0.032 176.184 176.117 0.059 0.000 0.986 227 I CA -1.171 60.192 61.300 0.104 0.000 1.189 227 I CB 1.561 39.466 38.000 -0.158 0.000 1.355 227 I HN -0.032 nan 8.210 nan 0.000 0.476 228 V N 3.620 123.551 119.914 0.028 0.000 2.539 228 V HA -0.079 4.063 4.120 0.038 0.000 0.300 228 V C 0.115 176.189 176.094 -0.033 0.000 1.019 228 V CA 0.861 63.126 62.300 -0.058 0.000 1.160 228 V CB -0.217 31.611 31.823 0.009 0.000 0.901 228 V HN 0.796 nan 8.190 nan 0.000 0.481 229 D N 4.993 125.406 120.400 0.020 0.000 2.471 229 D HA 0.278 4.940 4.640 0.038 0.000 0.245 229 D C 0.611 176.805 176.300 -0.176 0.000 1.116 229 D CA -0.484 53.484 54.000 -0.052 0.000 0.853 229 D CB 1.698 42.481 40.800 -0.029 0.000 1.123 229 D HN 0.407 nan 8.370 nan 0.000 0.540 230 L N 2.428 123.562 121.223 -0.149 0.000 2.395 230 L HA -0.044 4.319 4.340 0.038 0.000 0.218 230 L C 2.171 178.899 176.870 -0.236 0.000 1.130 230 L CA 0.532 55.251 54.840 -0.202 0.000 0.826 230 L CB -0.060 41.894 42.059 -0.176 0.000 0.941 230 L HN 0.374 nan 8.230 nan 0.000 0.451 231 T N 0.457 114.889 114.554 -0.204 0.000 2.746 231 T HA -0.137 4.236 4.350 0.038 0.000 0.267 231 T C 1.944 176.464 174.700 -0.299 0.000 1.039 231 T CA 1.327 63.287 62.100 -0.232 0.000 1.142 231 T CB -0.076 68.626 68.868 -0.276 0.000 0.866 231 T HN 0.189 nan 8.240 nan 0.000 0.444 232 I N 0.506 120.838 120.570 -0.397 0.000 2.142 232 I HA -0.130 4.062 4.170 0.038 0.000 0.240 232 I C 2.323 178.004 176.117 -0.726 0.000 1.078 232 I CA 0.887 61.817 61.300 -0.617 0.000 1.343 232 I CB -0.338 37.108 38.000 -0.923 0.000 1.046 232 I HN 0.166 nan 8.210 nan 0.000 0.405 233 L N 1.373 122.083 121.223 -0.856 0.000 2.046 233 L HA -0.227 4.135 4.340 0.038 0.000 0.208 233 L C 2.502 179.112 176.870 -0.434 0.000 1.077 233 L CA 1.923 56.347 54.840 -0.693 0.000 0.747 233 L CB -0.773 40.996 42.059 -0.483 0.000 0.896 233 L HN 0.139 nan 8.230 nan 0.000 0.432 234 K N -1.639 118.573 120.400 -0.313 0.000 2.063 234 K HA -0.300 4.042 4.320 0.038 0.000 0.208 234 K C 2.384 178.871 176.600 -0.188 0.000 1.048 234 K CA 1.717 57.875 56.287 -0.216 0.000 0.928 234 K CB -0.519 31.877 32.500 -0.174 0.000 0.713 234 K HN 0.569 nan 8.250 nan 0.000 0.442 235 H N 1.017 119.922 119.070 -0.275 0.000 2.387 235 H HA -0.107 4.471 4.556 0.036 0.000 0.299 235 H C 1.983 177.190 175.328 -0.201 0.000 1.099 235 H CA 1.933 57.847 56.048 -0.223 0.000 1.315 235 H CB 0.038 29.659 29.762 -0.235 0.000 1.380 235 H HN 0.242 nan 8.280 nan 0.000 0.513 236 L N -0.096 121.035 121.223 -0.153 0.000 2.056 236 L HA -0.136 4.227 4.340 0.038 0.000 0.207 236 L C 2.813 179.606 176.870 -0.128 0.000 1.078 236 L CA 0.861 55.611 54.840 -0.151 0.000 0.749 236 L CB -0.410 41.432 42.059 -0.362 0.000 0.901 236 L HN 0.169 nan 8.230 nan 0.000 0.433 237 I N -0.349 120.099 120.570 -0.203 0.000 2.226 237 I HA -0.281 3.911 4.170 0.038 0.000 0.245 237 I C 2.681 178.756 176.117 -0.070 0.000 1.100 237 I CA 1.385 62.640 61.300 -0.074 0.000 1.374 237 I CB -0.273 37.676 38.000 -0.085 0.000 1.057 237 I HN 0.325 nan 8.210 nan 0.000 0.413 238 Q N 0.258 119.973 119.800 -0.143 0.000 2.172 238 Q HA -0.071 4.292 4.340 0.038 0.000 0.200 238 Q C 1.248 177.147 176.000 -0.167 0.000 0.964 238 Q CA 0.922 56.633 55.803 -0.153 0.000 0.855 238 Q CB 0.022 28.644 28.738 -0.194 0.000 0.918 238 Q HN 0.556 nan 8.270 nan 0.000 0.444 239 N N 0.345 118.913 118.700 -0.221 0.000 2.230 239 N HA 0.065 4.828 4.740 0.038 0.000 0.202 239 N C -0.651 174.834 175.510 -0.042 0.000 1.119 239 N CA 0.095 53.039 53.050 -0.176 0.000 0.851 239 N CB 0.668 38.962 38.487 -0.322 0.000 0.990 239 N HN 0.085 nan 8.380 nan 0.000 0.497 240 K N 0.911 121.315 120.400 0.007 0.000 3.077 240 K HA -0.175 4.167 4.320 0.038 0.000 0.264 240 K C -1.072 175.608 176.600 0.134 0.000 1.008 240 K CA 0.338 56.677 56.287 0.086 0.000 0.740 240 K CB -1.761 30.776 32.500 0.062 0.000 1.273 240 K HN 0.408 nan 8.250 nan 0.000 0.477 241 N N 1.120 119.915 118.700 0.157 0.000 2.430 241 N HA 0.061 4.823 4.740 0.038 0.000 0.265 241 N C 0.558 176.257 175.510 0.316 0.000 1.100 241 N CA -0.365 52.807 53.050 0.205 0.000 0.961 241 N CB 0.883 39.484 38.487 0.191 0.000 1.075 241 N HN 0.176 nan 8.380 nan 0.000 0.478 242 E N 1.058 121.445 120.200 0.313 0.000 2.435 242 E HA -0.038 4.334 4.350 0.038 0.000 0.195 242 E C -0.694 176.111 176.600 0.341 0.000 1.029 242 E CA 0.495 57.108 56.400 0.354 0.000 0.865 242 E CB 0.341 30.287 29.700 0.411 0.000 0.833 242 E HN 0.580 nan 8.360 nan 0.000 0.510 243 Y N -0.653 119.731 120.300 0.140 0.000 2.482 243 Y HA 0.309 4.883 4.550 0.040 0.000 0.334 243 Y C -1.766 174.189 175.900 0.092 0.000 1.091 243 Y CA -1.230 56.866 58.100 -0.007 0.000 1.027 243 Y CB 1.760 40.046 38.460 -0.289 0.000 1.306 243 Y HN -0.076 nan 8.280 nan 0.000 0.446 244 C N 8.650 128.118 119.300 0.281 0.000 2.505 244 C HA 0.581 5.063 4.460 0.038 0.000 0.342 244 C C -1.048 174.124 174.990 0.303 0.000 1.121 244 C CA -0.730 58.461 59.018 0.288 0.000 1.306 244 C CB 0.296 28.111 27.740 0.125 0.000 1.897 244 C HN 0.976 nan 8.230 nan 0.000 0.446 245 M N 5.203 125.009 119.600 0.343 0.000 2.144 245 M HA 0.410 4.913 4.480 0.038 0.000 0.356 245 M C -0.022 176.380 176.300 0.169 0.000 1.217 245 M CA 0.273 55.744 55.300 0.284 0.000 1.087 245 M CB 0.751 33.525 32.600 0.290 0.000 1.609 245 M HN 0.729 nan 8.290 nan 0.000 0.467 246 E N 4.486 124.787 120.200 0.168 0.000 2.180 246 E HA 0.299 4.672 4.350 0.038 0.000 0.283 246 E C -0.493 176.079 176.600 -0.047 0.000 1.061 246 E CA -0.438 56.009 56.400 0.078 0.000 0.861 246 E CB 0.870 30.655 29.700 0.141 0.000 1.056 246 E HN 0.588 nan 8.360 nan 0.000 0.407 247 V N 0.501 120.354 119.914 -0.102 0.000 3.096 247 V HA 0.800 4.943 4.120 0.038 0.000 0.319 247 V C -0.101 175.814 176.094 -0.297 0.000 1.103 247 V CA -0.528 61.633 62.300 -0.232 0.000 1.016 247 V CB 2.132 33.873 31.823 -0.138 0.000 1.090 247 V HN 0.570 nan 8.190 nan 0.000 0.449 248 T N 1.647 115.915 114.554 -0.476 0.000 2.932 248 T HA 0.619 4.992 4.350 0.038 0.000 0.318 248 T C -3.144 171.428 174.700 -0.213 0.000 1.265 248 T CA -1.178 60.705 62.100 -0.362 0.000 1.036 248 T CB 2.226 70.856 68.868 -0.398 0.000 1.209 248 T HN 0.773 nan 8.240 nan 0.000 0.484 249 P HA 0.239 nan 4.420 nan 0.000 0.268 249 P C -0.843 176.612 177.300 0.257 0.000 1.205 249 P CA -0.227 62.928 63.100 0.093 0.000 0.771 249 P CB 0.307 32.049 31.700 0.070 0.000 0.858 250 K N 1.884 122.444 120.400 0.266 0.000 2.383 250 K HA 0.194 4.537 4.320 0.038 0.000 0.286 250 K C 0.803 177.475 176.600 0.120 0.000 1.051 250 K CA 0.025 56.451 56.287 0.232 0.000 0.974 250 K CB 0.134 32.717 32.500 0.137 0.000 0.968 250 K HN 0.534 nan 8.250 nan 0.000 0.475 251 T N -0.408 114.201 114.554 0.093 0.000 2.862 251 T HA 0.225 4.597 4.350 0.038 0.000 0.276 251 T C 1.559 176.266 174.700 0.012 0.000 0.974 251 T CA -0.848 61.286 62.100 0.056 0.000 0.966 251 T CB 0.574 69.484 68.868 0.070 0.000 1.072 251 T HN 0.452 nan 8.240 nan 0.000 0.538 252 L N 0.476 121.709 121.223 0.017 0.000 2.261 252 L HA -0.033 4.330 4.340 0.038 0.000 0.216 252 L C 3.009 179.872 176.870 -0.013 0.000 1.114 252 L CA 1.358 56.202 54.840 0.007 0.000 0.777 252 L CB -0.951 41.118 42.059 0.016 0.000 0.910 252 L HN 0.913 nan 8.230 nan 0.000 0.440 253 A N -0.671 122.138 122.820 -0.018 0.000 2.172 253 A HA -0.135 4.208 4.320 0.038 0.000 0.216 253 A C 1.370 178.888 177.584 -0.110 0.000 1.154 253 A CA 1.364 53.380 52.037 -0.035 0.000 0.701 253 A CB -0.212 18.785 19.000 -0.004 0.000 0.789 253 A HN 0.440 nan 8.150 nan 0.000 0.465 254 D N -0.330 119.959 120.400 -0.185 0.000 2.501 254 D HA 0.106 4.769 4.640 0.038 0.000 0.224 254 D C 1.653 177.798 176.300 -0.258 0.000 1.202 254 D CA 0.702 54.452 54.000 -0.417 0.000 0.829 254 D CB 0.252 40.506 40.800 -0.910 0.000 1.023 254 D HN 0.355 nan 8.370 nan 0.000 0.499 255 V N -0.545 119.312 119.914 -0.095 0.000 2.469 255 V HA -0.230 3.912 4.120 0.038 0.000 0.251 255 V C 1.765 177.910 176.094 0.084 0.000 1.064 255 V CA 1.280 63.577 62.300 -0.005 0.000 1.066 255 V CB -0.714 31.130 31.823 0.036 0.000 0.667 255 V HN 0.029 nan 8.190 nan 0.000 0.461 256 K N 1.544 121.995 120.400 0.085 0.000 2.400 256 K HA 0.266 4.608 4.320 0.038 0.000 0.194 256 K C 1.312 178.058 176.600 0.242 0.000 1.033 256 K CA 0.448 56.857 56.287 0.202 0.000 1.021 256 K CB -0.054 32.499 32.500 0.088 0.000 0.808 256 K HN 0.598 nan 8.250 nan 0.000 0.505 257 G N 1.510 110.360 108.800 0.083 0.000 2.484 257 G HA2 0.184 4.167 3.960 0.038 0.000 0.235 257 G HA3 0.184 4.167 3.960 0.038 0.000 0.235 257 G C 0.207 175.268 174.900 0.270 0.000 1.282 257 G CA -0.312 44.843 45.100 0.092 0.000 0.857 257 G HN 0.189 nan 8.290 nan 0.000 0.571 258 G N -0.334 108.627 108.800 0.269 0.000 2.432 258 G HA2 0.439 4.421 3.960 0.038 0.000 0.239 258 G HA3 0.439 4.421 3.960 0.038 0.000 0.239 258 G C 0.074 175.102 174.900 0.213 0.000 1.291 258 G CA 0.456 45.722 45.100 0.276 0.000 0.863 258 G HN 0.742 nan 8.290 nan 0.000 0.560 259 T N 0.835 115.482 114.554 0.156 0.000 2.907 259 T HA 0.578 4.950 4.350 0.038 0.000 0.290 259 T C -0.327 174.413 174.700 0.068 0.000 1.066 259 T CA -0.700 61.443 62.100 0.070 0.000 1.012 259 T CB 0.937 69.775 68.868 -0.050 0.000 1.184 259 T HN 0.307 nan 8.240 nan 0.000 0.522 260 L N 3.928 125.192 121.223 0.068 0.000 2.289 260 L HA 0.669 5.031 4.340 0.038 0.000 0.285 260 L C -0.040 176.878 176.870 0.079 0.000 1.049 260 L CA -0.759 54.118 54.840 0.061 0.000 0.804 260 L CB 1.108 43.196 42.059 0.048 0.000 1.195 260 L HN 0.619 nan 8.230 nan 0.000 0.428 261 I N -0.708 119.903 120.570 0.067 0.000 3.239 261 I HA 0.610 4.802 4.170 0.038 0.000 0.314 261 I C -0.471 175.683 176.117 0.062 0.000 1.126 261 I CA -0.717 60.633 61.300 0.083 0.000 0.973 261 I CB 2.295 40.353 38.000 0.097 0.000 1.252 261 I HN 0.411 nan 8.210 nan 0.000 0.463 262 S N 1.633 117.369 115.700 0.061 0.000 2.442 262 S HA 0.617 5.110 4.470 0.038 0.000 0.297 262 S C -1.449 173.215 174.600 0.108 0.000 1.131 262 S CA -0.256 57.975 58.200 0.052 0.000 1.092 262 S CB 0.447 63.654 63.200 0.011 0.000 0.998 262 S HN 0.600 nan 8.310 nan 0.000 0.478 263 Y N 2.803 123.075 120.300 -0.047 0.000 2.401 263 Y HA 0.302 4.874 4.550 0.037 0.000 0.330 263 Y C -0.041 175.830 175.900 -0.048 0.000 1.071 263 Y CA -0.542 57.529 58.100 -0.048 0.000 1.049 263 Y CB 1.120 39.553 38.460 -0.045 0.000 1.239 263 Y HN 0.928 nan 8.280 nan 0.000 0.437 264 E N 4.114 124.044 120.200 -0.449 0.000 2.328 264 E HA -0.297 4.075 4.350 0.038 0.000 0.233 264 E C 1.059 177.590 176.600 -0.116 0.000 1.219 264 E CA 1.127 57.360 56.400 -0.277 0.000 0.717 264 E CB -1.315 28.238 29.700 -0.245 0.000 1.210 264 E HN 1.271 nan 8.360 nan 0.000 0.381 265 G N -0.709 108.036 108.800 -0.091 0.000 2.199 265 G HA2 -0.326 3.657 3.960 0.038 0.000 0.254 265 G HA3 -0.326 3.657 3.960 0.038 0.000 0.254 265 G C 0.165 175.046 174.900 -0.032 0.000 0.982 265 G CA 0.697 45.765 45.100 -0.053 0.000 0.632 265 G HN 0.160 nan 8.290 nan 0.000 0.529 266 K N 0.126 120.512 120.400 -0.022 0.000 2.259 266 K HA 0.686 5.029 4.320 0.038 0.000 0.252 266 K C 0.183 176.777 176.600 -0.009 0.000 0.936 266 K CA -0.708 55.564 56.287 -0.026 0.000 0.810 266 K CB 2.113 34.579 32.500 -0.056 0.000 1.143 266 K HN 0.504 nan 8.250 nan 0.000 0.427 267 V N 4.171 124.074 119.914 -0.019 0.000 2.540 267 V HA 0.081 4.223 4.120 0.038 0.000 0.297 267 V C -0.890 175.175 176.094 -0.047 0.000 1.024 267 V CA 0.857 63.148 62.300 -0.016 0.000 1.105 267 V CB 0.141 31.959 31.823 -0.008 0.000 0.938 267 V HN 0.635 nan 8.190 nan 0.000 0.482 268 Q N 5.072 124.859 119.800 -0.022 0.000 2.359 268 Q HA 0.429 4.791 4.340 0.038 0.000 0.274 268 Q C -1.296 174.696 176.000 -0.012 0.000 1.074 268 Q CA -1.004 54.773 55.803 -0.044 0.000 0.810 268 Q CB 2.750 31.465 28.738 -0.039 0.000 1.342 268 Q HN 0.754 nan 8.270 nan 0.000 0.427 269 L N 2.608 123.828 121.223 -0.006 0.000 2.331 269 L HA 0.395 4.758 4.340 0.038 0.000 0.278 269 L C -1.355 175.534 176.870 0.031 0.000 1.106 269 L CA -0.213 54.650 54.840 0.038 0.000 0.824 269 L CB 0.626 42.729 42.059 0.074 0.000 1.142 269 L HN 0.565 nan 8.230 nan 0.000 0.443 270 L N 5.144 126.402 121.223 0.058 0.000 2.349 270 L HA 0.602 4.965 4.340 0.038 0.000 0.278 270 L C -0.784 176.185 176.870 0.164 0.000 0.996 270 L CA 0.046 54.925 54.840 0.065 0.000 0.825 270 L CB 1.370 43.460 42.059 0.050 0.000 1.243 270 L HN 0.638 nan 8.230 nan 0.000 0.412 271 E N 4.241 124.468 120.200 0.044 0.000 2.263 271 E HA 0.322 4.695 4.350 0.038 0.000 0.264 271 E C 1.136 177.500 176.600 -0.394 0.000 0.923 271 E CA -0.427 55.947 56.400 -0.045 0.000 0.802 271 E CB 2.076 31.772 29.700 -0.006 0.000 1.228 271 E HN 0.766 nan 8.360 nan 0.000 0.417 272 I N -0.764 119.431 120.570 -0.625 0.000 2.335 272 I HA -0.240 3.952 4.170 0.038 0.000 0.251 272 I C 2.040 177.929 176.117 -0.380 0.000 1.129 272 I CA 1.622 62.445 61.300 -0.795 0.000 1.402 272 I CB -0.566 37.117 38.000 -0.529 0.000 1.069 272 I HN 0.403 nan 8.210 nan 0.000 0.424 273 A N 1.097 123.789 122.820 -0.215 0.000 1.948 273 A HA -0.256 4.086 4.320 0.038 0.000 0.220 273 A C 2.212 179.744 177.584 -0.088 0.000 1.177 273 A CA 2.059 54.030 52.037 -0.110 0.000 0.636 273 A CB -0.724 18.245 19.000 -0.052 0.000 0.815 273 A HN 0.611 nan 8.150 nan 0.000 0.449 274 Q N -0.841 118.900 119.800 -0.098 0.000 2.444 274 Q HA 0.211 4.573 4.340 0.038 0.000 0.206 274 Q C -0.434 175.552 176.000 -0.024 0.000 0.948 274 Q CA 0.097 55.868 55.803 -0.053 0.000 0.946 274 Q CB 0.370 29.077 28.738 -0.052 0.000 1.027 274 Q HN 0.393 nan 8.270 nan 0.000 0.513 275 V N 2.382 122.248 119.914 -0.079 0.000 2.370 275 V HA 0.287 4.430 4.120 0.038 0.000 0.279 275 V C -2.119 173.942 176.094 -0.055 0.000 1.029 275 V CA -2.190 60.099 62.300 -0.018 0.000 0.870 275 V CB 1.242 32.987 31.823 -0.131 0.000 0.984 275 V HN 0.059 nan 8.190 nan 0.000 0.451 276 P HA 0.098 nan 4.420 nan 0.000 0.269 276 P C 0.262 177.485 177.300 -0.128 0.000 1.217 276 P CA -0.040 63.037 63.100 -0.039 0.000 0.783 276 P CB 0.653 32.377 31.700 0.040 0.000 0.898 277 D N 0.671 120.996 120.400 -0.125 0.000 2.116 277 D HA -0.205 4.457 4.640 0.038 0.000 0.193 277 D C 1.333 177.506 176.300 -0.212 0.000 0.998 277 D CA 1.500 55.416 54.000 -0.140 0.000 0.836 277 D CB -0.280 40.456 40.800 -0.105 0.000 0.951 277 D HN 0.521 nan 8.370 nan 0.000 0.449 278 E N -0.366 119.646 120.200 -0.315 0.000 2.333 278 E HA -0.143 4.230 4.350 0.038 0.000 0.198 278 E C 1.167 177.364 176.600 -0.672 0.000 1.007 278 E CA 0.914 57.020 56.400 -0.490 0.000 0.845 278 E CB -0.026 29.291 29.700 -0.638 0.000 0.766 278 E HN 0.524 nan 8.360 nan 0.000 0.507 279 H N -1.534 117.288 119.070 -0.414 0.000 2.986 279 H HA 0.238 4.816 4.556 0.038 0.000 0.267 279 H C 1.716 176.757 175.328 -0.479 0.000 1.072 279 H CA 0.081 55.689 56.048 -0.734 0.000 1.202 279 H CB 0.476 29.247 29.762 -1.651 0.000 1.535 279 H HN 0.016 nan 8.280 nan 0.000 0.522 280 V N 1.689 121.504 119.914 -0.165 0.000 2.332 280 V HA -0.267 3.876 4.120 0.038 0.000 0.248 280 V C 2.149 178.308 176.094 0.107 0.000 1.055 280 V CA 1.664 63.950 62.300 -0.023 0.000 1.038 280 V CB -0.254 31.530 31.823 -0.065 0.000 0.651 280 V HN 0.402 nan 8.190 nan 0.000 0.450 281 N N 0.186 118.914 118.700 0.047 0.000 2.069 281 N HA -0.204 4.559 4.740 0.038 0.000 0.191 281 N C 1.886 177.500 175.510 0.174 0.000 1.031 281 N CA 1.722 54.826 53.050 0.090 0.000 0.852 281 N CB -0.298 38.212 38.487 0.038 0.000 1.018 281 N HN 0.603 nan 8.380 nan 0.000 0.423 282 E N -0.220 120.101 120.200 0.201 0.000 2.058 282 E HA -0.169 4.203 4.350 0.038 0.000 0.194 282 E C 1.740 178.714 176.600 0.623 0.000 0.997 282 E CA 0.809 57.442 56.400 0.389 0.000 0.801 282 E CB -0.251 29.752 29.700 0.504 0.000 0.746 282 E HN 0.304 nan 8.360 nan 0.000 0.450 283 F N 1.900 122.132 119.950 0.470 0.000 2.087 283 F HA -0.262 4.287 4.527 0.037 0.000 0.299 283 F C 1.832 177.793 175.800 0.268 0.000 1.100 283 F CA 1.603 59.816 58.000 0.356 0.000 1.226 283 F CB 0.109 39.184 39.000 0.124 0.000 0.983 283 F HN -0.174 nan 8.300 nan 0.000 0.479 284 K N 0.025 120.644 120.400 0.364 0.000 2.504 284 K HA -0.039 4.304 4.320 0.038 0.000 0.195 284 K C 0.816 177.501 176.600 0.141 0.000 1.036 284 K CA 0.529 56.947 56.287 0.218 0.000 0.984 284 K CB -0.250 32.373 32.500 0.205 0.000 0.788 284 K HN 0.155 nan 8.250 nan 0.000 0.488 285 S N 1.758 117.571 115.700 0.188 0.000 2.455 285 S HA 0.098 4.590 4.470 0.038 0.000 0.278 285 S C 1.054 175.722 174.600 0.112 0.000 1.216 285 S CA -0.630 57.652 58.200 0.137 0.000 1.055 285 S CB 0.170 63.454 63.200 0.140 0.000 0.939 285 S HN 0.314 nan 8.310 nan 0.000 0.494 286 I N 2.101 122.712 120.570 0.069 0.000 3.564 286 I HA 0.210 4.403 4.170 0.038 0.000 0.294 286 I C 1.108 177.244 176.117 0.032 0.000 1.289 286 I CA 0.472 61.804 61.300 0.054 0.000 1.325 286 I CB -0.116 37.911 38.000 0.046 0.000 1.039 286 I HN 0.472 nan 8.210 nan 0.000 0.474 287 E N 1.082 121.292 120.200 0.017 0.000 2.250 287 E HA 0.009 4.382 4.350 0.038 0.000 0.192 287 E C 1.930 178.489 176.600 -0.068 0.000 0.986 287 E CA 0.317 56.709 56.400 -0.013 0.000 0.849 287 E CB -0.001 29.696 29.700 -0.006 0.000 0.797 287 E HN 0.324 nan 8.360 nan 0.000 0.482 288 K N -0.140 120.201 120.400 -0.097 0.000 2.044 288 K HA 0.099 4.442 4.320 0.038 0.000 0.204 288 K C -0.301 176.000 176.600 -0.498 0.000 1.045 288 K CA 0.691 56.790 56.287 -0.314 0.000 0.951 288 K CB 0.205 32.517 32.500 -0.314 0.000 0.738 288 K HN 0.078 nan 8.250 nan 0.000 0.443 289 F N 1.235 121.141 119.950 -0.074 0.000 2.403 289 F HA 0.312 4.862 4.527 0.037 0.000 0.355 289 F C 0.938 176.688 175.800 -0.084 0.000 1.119 289 F CA -0.544 57.384 58.000 -0.120 0.000 1.007 289 F CB 1.637 40.482 39.000 -0.257 0.000 1.194 289 F HN -0.211 nan 8.300 nan 0.000 0.443 290 K N 3.562 124.015 120.400 0.087 0.000 2.353 290 K HA 0.319 4.661 4.320 0.038 0.000 0.195 290 K C -0.068 176.586 176.600 0.089 0.000 1.031 290 K CA 0.393 56.717 56.287 0.062 0.000 1.079 290 K CB 0.505 33.018 32.500 0.022 0.000 0.857 290 K HN 0.612 nan 8.250 nan 0.000 0.535 291 I N -2.330 118.304 120.570 0.106 0.000 2.994 291 I HA 0.570 4.763 4.170 0.038 0.000 0.306 291 I C -0.951 175.263 176.117 0.162 0.000 1.195 291 I CA -1.588 59.767 61.300 0.091 0.000 1.001 291 I CB 1.777 39.782 38.000 0.009 0.000 1.244 291 I HN -0.173 nan 8.210 nan 0.000 0.437 292 F N 1.036 120.949 119.950 -0.062 0.000 2.599 292 F HA 0.608 5.158 4.527 0.039 0.000 0.311 292 F C -0.794 174.939 175.800 -0.111 0.000 1.076 292 F CA -1.058 56.894 58.000 -0.080 0.000 0.937 292 F CB 1.229 40.171 39.000 -0.097 0.000 1.282 292 F HN 0.601 nan 8.300 nan 0.000 0.460 293 N N 1.357 120.038 118.700 -0.032 0.000 2.452 293 N HA 0.109 4.872 4.740 0.038 0.000 0.266 293 N C 0.912 176.291 175.510 -0.218 0.000 1.209 293 N CA 0.621 53.614 53.050 -0.095 0.000 0.929 293 N CB 1.315 39.843 38.487 0.068 0.000 1.063 293 N HN 0.864 nan 8.380 nan 0.000 0.472 294 T N 0.680 115.029 114.554 -0.342 0.000 3.088 294 T HA 0.009 4.382 4.350 0.038 0.000 0.259 294 T C 0.792 175.497 174.700 0.010 0.000 1.122 294 T CA 0.360 62.273 62.100 -0.312 0.000 1.095 294 T CB -0.267 68.487 68.868 -0.191 0.000 0.930 294 T HN 0.643 nan 8.240 nan 0.000 0.508 295 N N 0.917 119.614 118.700 -0.004 0.000 2.828 295 N HA -0.137 4.626 4.740 0.038 0.000 0.248 295 N C -1.383 174.085 175.510 -0.070 0.000 1.044 295 N CA 0.617 53.645 53.050 -0.037 0.000 0.851 295 N CB -1.942 36.496 38.487 -0.082 0.000 1.136 295 N HN 0.493 nan 8.380 nan 0.000 0.572 296 N N 0.956 119.661 118.700 0.008 0.000 2.415 296 N HA 0.340 5.103 4.740 0.038 0.000 0.246 296 N C -0.376 175.195 175.510 0.101 0.000 1.078 296 N CA 0.202 53.276 53.050 0.040 0.000 0.942 296 N CB 0.402 39.046 38.487 0.261 0.000 1.140 296 N HN 0.298 nan 8.380 nan 0.000 0.501 297 L N 1.445 122.622 121.223 -0.076 0.000 2.386 297 L HA 0.587 4.949 4.340 0.038 0.000 0.271 297 L C -0.897 175.878 176.870 -0.159 0.000 0.993 297 L CA -0.927 53.866 54.840 -0.077 0.000 0.819 297 L CB 1.618 43.571 42.059 -0.178 0.000 1.294 297 L HN 0.303 nan 8.230 nan 0.000 0.414 298 W N 3.032 124.267 121.300 -0.109 0.000 2.471 298 W HA 0.708 5.387 4.660 0.031 0.000 0.318 298 W C -0.920 175.512 176.519 -0.146 0.000 1.034 298 W CA -0.610 56.731 57.345 -0.007 0.000 1.224 298 W CB 1.975 31.435 29.460 -0.000 0.000 1.335 298 W HN 0.016 nan 8.180 nan 0.000 0.452 299 V N 3.430 123.430 119.914 0.144 0.000 2.760 299 V HA 0.288 4.431 4.120 0.038 0.000 0.309 299 V C -0.153 175.965 176.094 0.040 0.000 1.077 299 V CA -1.386 60.882 62.300 -0.052 0.000 0.910 299 V CB 1.855 33.559 31.823 -0.198 0.000 1.008 299 V HN 0.517 nan 8.190 nan 0.000 0.424 300 N N 3.364 121.983 118.700 -0.134 0.000 2.452 300 N HA 0.196 4.959 4.740 0.038 0.000 0.266 300 N C 0.904 176.329 175.510 -0.141 0.000 1.175 300 N CA -0.047 52.697 53.050 -0.510 0.000 0.945 300 N CB 1.343 39.606 38.487 -0.373 0.000 1.063 300 N HN 0.701 nan 8.380 nan 0.000 0.472 301 L N 3.928 125.056 121.223 -0.158 0.000 2.083 301 L HA -0.154 4.209 4.340 0.038 0.000 0.209 301 L C 2.262 179.149 176.870 0.029 0.000 1.083 301 L CA 1.178 56.018 54.840 0.000 0.000 0.752 301 L CB -0.219 41.849 42.059 0.014 0.000 0.899 301 L HN 0.568 nan 8.230 nan 0.000 0.433 302 K N 0.175 120.566 120.400 -0.015 0.000 2.097 302 K HA -0.123 4.219 4.320 0.038 0.000 0.206 302 K C 2.257 178.874 176.600 0.029 0.000 1.049 302 K CA 1.297 57.588 56.287 0.007 0.000 0.933 302 K CB -0.223 32.272 32.500 -0.008 0.000 0.717 302 K HN 0.271 nan 8.250 nan 0.000 0.442 303 A N 1.631 124.489 122.820 0.062 0.000 1.902 303 A HA -0.148 4.194 4.320 0.038 0.000 0.217 303 A C 2.120 179.763 177.584 0.100 0.000 1.181 303 A CA 1.228 53.323 52.037 0.097 0.000 0.623 303 A CB -0.570 18.589 19.000 0.266 0.000 0.818 303 A HN 0.159 nan 8.150 nan 0.000 0.443 304 I N -0.296 120.414 120.570 0.234 0.000 2.127 304 I HA -0.319 3.874 4.170 0.038 0.000 0.241 304 I C 2.567 178.738 176.117 0.089 0.000 1.075 304 I CA 2.071 63.504 61.300 0.221 0.000 1.334 304 I CB -0.296 37.891 38.000 0.311 0.000 1.040 304 I HN 0.424 nan 8.210 nan 0.000 0.405 305 K N 1.567 122.008 120.400 0.069 0.000 2.032 305 K HA -0.284 4.058 4.320 0.038 0.000 0.209 305 K C 2.261 178.861 176.600 -0.001 0.000 1.048 305 K CA 1.891 58.196 56.287 0.031 0.000 0.927 305 K CB -0.150 32.364 32.500 0.023 0.000 0.712 305 K HN 0.133 nan 8.250 nan 0.000 0.441 306 K N 0.644 121.034 120.400 -0.016 0.000 2.032 306 K HA -0.152 4.191 4.320 0.038 0.000 0.209 306 K C 2.203 178.757 176.600 -0.077 0.000 1.048 306 K CA 1.676 57.937 56.287 -0.043 0.000 0.927 306 K CB -0.123 32.349 32.500 -0.047 0.000 0.712 306 K HN 0.206 nan 8.250 nan 0.000 0.441 307 L N 0.421 121.567 121.223 -0.128 0.000 2.093 307 L HA -0.145 4.217 4.340 0.038 0.000 0.208 307 L C 2.388 179.179 176.870 -0.133 0.000 1.085 307 L CA 0.584 55.309 54.840 -0.193 0.000 0.755 307 L CB -0.262 41.572 42.059 -0.375 0.000 0.904 307 L HN 0.039 nan 8.230 nan 0.000 0.435 308 V N -0.122 119.754 119.914 -0.062 0.000 2.307 308 V HA -0.256 3.887 4.120 0.038 0.000 0.245 308 V C 2.348 178.429 176.094 -0.023 0.000 1.045 308 V CA 1.748 64.038 62.300 -0.017 0.000 1.024 308 V CB -0.460 31.389 31.823 0.044 0.000 0.651 308 V HN 0.443 nan 8.190 nan 0.000 0.449 309 E N 0.343 120.530 120.200 -0.022 0.000 2.160 309 E HA -0.186 4.186 4.350 0.038 0.000 0.195 309 E C 2.071 178.654 176.600 -0.028 0.000 0.991 309 E CA 1.309 57.698 56.400 -0.019 0.000 0.810 309 E CB -0.264 29.427 29.700 -0.016 0.000 0.742 309 E HN 0.598 nan 8.360 nan 0.000 0.466 310 A N 1.137 123.930 122.820 -0.045 0.000 2.238 310 A HA -0.056 4.286 4.320 0.038 0.000 0.208 310 A C 0.552 178.101 177.584 -0.057 0.000 1.177 310 A CA 0.645 52.652 52.037 -0.050 0.000 0.804 310 A CB -0.007 18.956 19.000 -0.062 0.000 0.823 310 A HN 0.266 nan 8.150 nan 0.000 0.482 311 D N -2.584 117.780 120.400 -0.060 0.000 2.708 311 D HA -0.213 4.449 4.640 0.038 0.000 0.236 311 D C 0.838 177.069 176.300 -0.114 0.000 1.146 311 D CA 0.969 54.930 54.000 -0.065 0.000 0.662 311 D CB -1.181 39.598 40.800 -0.035 0.000 1.059 311 D HN 0.492 nan 8.370 nan 0.000 0.428 312 A N -0.472 122.242 122.820 -0.176 0.000 2.030 312 A HA 0.233 4.576 4.320 0.038 0.000 0.215 312 A C 1.311 178.547 177.584 -0.581 0.000 1.164 312 A CA 0.128 52.004 52.037 -0.268 0.000 0.697 312 A CB 0.243 19.102 19.000 -0.235 0.000 0.827 312 A HN 0.371 nan 8.150 nan 0.000 0.457 313 L N 1.388 122.279 121.223 -0.553 0.000 2.401 313 L HA 0.187 4.549 4.340 0.038 0.000 0.283 313 L C -0.136 176.398 176.870 -0.560 0.000 1.151 313 L CA -0.287 54.052 54.840 -0.836 0.000 0.942 313 L CB 0.224 42.068 42.059 -0.358 0.000 1.283 313 L HN -0.018 nan 8.230 nan 0.000 0.442 314 K N 3.986 123.951 120.400 -0.725 0.000 2.457 314 K HA 0.381 4.723 4.320 0.038 0.000 0.226 314 K C -0.305 176.420 176.600 0.209 0.000 1.114 314 K CA -0.458 55.774 56.287 -0.092 0.000 1.089 314 K CB 0.463 32.972 32.500 0.016 0.000 1.739 314 K HN 0.372 nan 8.250 nan 0.000 0.473 315 M N 0.918 120.643 119.600 0.208 0.000 2.240 315 M HA 0.093 4.595 4.480 0.038 0.000 0.333 315 M C 0.433 176.868 176.300 0.225 0.000 1.110 315 M CA -0.067 55.422 55.300 0.315 0.000 1.173 315 M CB 0.372 33.155 32.600 0.305 0.000 1.458 315 M HN 0.167 nan 8.290 nan 0.000 0.458 316 E N 1.826 122.143 120.200 0.195 0.000 2.529 316 E HA 0.009 4.382 4.350 0.038 0.000 0.259 316 E C -0.763 175.929 176.600 0.153 0.000 0.966 316 E CA 0.433 56.920 56.400 0.145 0.000 0.937 316 E CB 0.077 29.839 29.700 0.102 0.000 0.923 316 E HN 0.280 nan 8.360 nan 0.000 0.468 317 I N 4.298 124.965 120.570 0.162 0.000 2.428 317 I HA 0.180 4.372 4.170 0.038 0.000 0.289 317 I C 0.330 176.541 176.117 0.156 0.000 1.019 317 I CA -0.177 61.229 61.300 0.177 0.000 1.351 317 I CB 0.303 38.450 38.000 0.246 0.000 1.412 317 I HN 0.434 nan 8.210 nan 0.000 0.513 318 I N 8.183 128.821 120.570 0.115 0.000 2.382 318 I HA 0.230 4.423 4.170 0.038 0.000 0.285 318 I C -1.568 174.569 176.117 0.034 0.000 1.007 318 I CA -1.529 59.816 61.300 0.075 0.000 1.142 318 I CB 1.676 39.707 38.000 0.052 0.000 1.289 318 I HN 0.302 nan 8.210 nan 0.000 0.453 319 P HA -0.222 nan 4.420 nan 0.000 0.215 319 P C 0.268 177.514 177.300 -0.089 0.000 1.163 319 P CA 1.243 64.310 63.100 -0.055 0.000 0.894 319 P CB 0.013 31.739 31.700 0.043 0.000 0.791 320 N N -1.769 116.898 118.700 -0.055 0.000 2.650 320 N HA -0.107 4.655 4.740 0.038 0.000 0.272 320 N C -2.412 173.035 175.510 -0.106 0.000 1.058 320 N CA 0.148 53.154 53.050 -0.074 0.000 0.765 320 N CB -0.798 37.642 38.487 -0.079 0.000 0.902 320 N HN 0.160 nan 8.380 nan 0.000 0.551 321 P HA 0.268 nan 4.420 nan 0.000 0.278 321 P C -0.473 176.777 177.300 -0.085 0.000 1.238 321 P CA 0.070 63.113 63.100 -0.094 0.000 0.794 321 P CB 0.997 32.659 31.700 -0.062 0.000 0.955 322 K N 1.083 121.423 120.400 -0.100 0.000 2.482 322 K HA 0.405 4.748 4.320 0.038 0.000 0.257 322 K C -0.741 175.804 176.600 -0.091 0.000 0.969 322 K CA -0.735 55.507 56.287 -0.074 0.000 0.842 322 K CB 2.494 34.961 32.500 -0.055 0.000 1.359 322 K HN 0.497 nan 8.250 nan 0.000 0.441 323 E N 1.523 121.684 120.200 -0.066 0.000 2.145 323 E HA 0.382 4.755 4.350 0.038 0.000 0.270 323 E C -1.385 175.188 176.600 -0.044 0.000 0.906 323 E CA -0.686 55.666 56.400 -0.080 0.000 0.761 323 E CB 1.372 31.037 29.700 -0.059 0.000 1.116 323 E HN 0.189 nan 8.360 nan 0.000 0.408 324 V N 4.998 124.874 119.914 -0.064 0.000 2.443 324 V HA 0.173 4.316 4.120 0.038 0.000 0.293 324 V C -0.241 175.926 176.094 0.122 0.000 1.021 324 V CA -0.763 61.577 62.300 0.067 0.000 0.848 324 V CB 1.623 33.567 31.823 0.201 0.000 0.998 324 V HN 0.906 nan 8.190 nan 0.000 0.424 325 D N 4.159 124.639 120.400 0.134 0.000 2.811 325 D HA -0.209 4.454 4.640 0.038 0.000 0.231 325 D C 1.370 177.713 176.300 0.071 0.000 1.157 325 D CA 1.790 55.868 54.000 0.131 0.000 0.716 325 D CB -0.885 40.052 40.800 0.228 0.000 1.077 325 D HN 1.476 nan 8.370 nan 0.000 0.428 326 G N -1.968 106.841 108.800 0.015 0.000 2.162 326 G HA2 -0.316 3.667 3.960 0.038 0.000 0.260 326 G HA3 -0.316 3.667 3.960 0.038 0.000 0.260 326 G C 0.338 175.191 174.900 -0.078 0.000 0.976 326 G CA 0.357 45.445 45.100 -0.021 0.000 0.655 326 G HN 0.598 nan 8.290 nan 0.000 0.533 327 V N 0.934 120.755 119.914 -0.154 0.000 2.370 327 V HA 0.410 4.553 4.120 0.038 0.000 0.283 327 V C 0.558 176.439 176.094 -0.356 0.000 1.023 327 V CA -0.904 61.202 62.300 -0.324 0.000 0.857 327 V CB 1.618 33.054 31.823 -0.646 0.000 0.985 327 V HN 0.302 nan 8.190 nan 0.000 0.443 328 K N 3.946 124.182 120.400 -0.274 0.000 2.349 328 K HA 0.514 4.857 4.320 0.038 0.000 0.288 328 K C -0.240 176.176 176.600 -0.306 0.000 1.058 328 K CA -0.182 55.967 56.287 -0.230 0.000 0.953 328 K CB 1.301 33.714 32.500 -0.144 0.000 0.997 328 K HN 0.652 nan 8.250 nan 0.000 0.477 329 V N 0.724 120.465 119.914 -0.289 0.000 3.113 329 V HA 0.593 4.735 4.120 0.038 0.000 0.316 329 V C -0.780 175.182 176.094 -0.219 0.000 1.125 329 V CA -1.237 60.884 62.300 -0.297 0.000 1.026 329 V CB 1.734 33.361 31.823 -0.326 0.000 1.080 329 V HN 0.648 nan 8.190 nan 0.000 0.444 330 L N 1.317 122.396 121.223 -0.239 0.000 2.341 330 L HA 0.582 4.945 4.340 0.038 0.000 0.278 330 L C -0.622 176.045 176.870 -0.337 0.000 1.005 330 L CA -0.410 54.286 54.840 -0.240 0.000 0.818 330 L CB 1.946 43.869 42.059 -0.227 0.000 1.259 330 L HN 0.841 nan 8.230 nan 0.000 0.418 331 Q N 4.945 124.489 119.800 -0.427 0.000 2.523 331 Q HA 0.320 4.682 4.340 0.038 0.000 0.251 331 Q C -1.268 174.449 176.000 -0.472 0.000 1.033 331 Q CA -0.958 54.311 55.803 -0.891 0.000 0.746 331 Q CB 1.876 30.097 28.738 -0.862 0.000 1.189 331 Q HN 0.376 nan 8.270 nan 0.000 0.508 332 L N 3.532 124.703 121.223 -0.088 0.000 2.418 332 L HA 0.137 4.500 4.340 0.038 0.000 0.274 332 L C 0.497 177.575 176.870 0.346 0.000 1.135 332 L CA 0.652 55.559 54.840 0.110 0.000 0.870 332 L CB 0.092 42.227 42.059 0.127 0.000 1.154 332 L HN 0.563 nan 8.230 nan 0.000 0.462 333 E N 1.084 121.406 120.200 0.204 0.000 2.433 333 E HA 0.863 5.235 4.350 0.038 0.000 0.273 333 E C -0.930 175.762 176.600 0.152 0.000 0.950 333 E CA -1.009 55.523 56.400 0.220 0.000 0.796 333 E CB 1.995 31.792 29.700 0.162 0.000 1.330 333 E HN 0.410 nan 8.360 nan 0.000 0.455 334 T N -2.260 112.371 114.554 0.129 0.000 2.901 334 T HA 0.801 5.173 4.350 0.038 0.000 0.293 334 T C -0.811 173.946 174.700 0.096 0.000 1.084 334 T CA -0.758 61.426 62.100 0.140 0.000 1.008 334 T CB 1.579 70.567 68.868 0.199 0.000 1.170 334 T HN 0.786 nan 8.240 nan 0.000 0.509 335 A N 0.472 123.396 122.820 0.175 0.000 2.342 335 A HA 0.841 5.184 4.320 0.038 0.000 0.323 335 A C 1.376 179.224 177.584 0.440 0.000 1.125 335 A CA -0.427 51.769 52.037 0.266 0.000 0.785 335 A CB 0.894 20.057 19.000 0.271 0.000 1.221 335 A HN 1.477 nan 8.150 nan 0.000 0.463 336 A N 2.115 125.307 122.820 0.619 0.000 1.933 336 A HA 0.080 4.423 4.320 0.038 0.000 0.218 336 A C 2.050 179.967 177.584 0.555 0.000 1.175 336 A CA 2.307 54.650 52.037 0.510 0.000 0.628 336 A CB -0.936 18.160 19.000 0.159 0.000 0.814 336 A HN 1.477 nan 8.150 nan 0.000 0.444 337 G N -0.868 108.167 108.800 0.392 0.000 2.471 337 G HA2 0.106 4.088 3.960 0.038 0.000 0.219 337 G HA3 0.106 4.088 3.960 0.038 0.000 0.219 337 G C 1.512 176.567 174.900 0.259 0.000 1.125 337 G CA 1.042 46.356 45.100 0.356 0.000 0.775 337 G HN 0.786 nan 8.290 nan 0.000 0.548 338 A N 0.820 123.804 122.820 0.273 0.000 2.168 338 A HA 0.441 4.784 4.320 0.038 0.000 0.215 338 A C 2.565 180.288 177.584 0.231 0.000 1.152 338 A CA 1.558 53.717 52.037 0.204 0.000 0.716 338 A CB -0.327 18.801 19.000 0.213 0.000 0.794 338 A HN 0.610 nan 8.150 nan 0.000 0.465 339 A N -0.183 122.840 122.820 0.338 0.000 2.168 339 A HA 0.023 4.366 4.320 0.038 0.000 0.215 339 A C 1.898 179.569 177.584 0.145 0.000 1.152 339 A CA 0.949 53.243 52.037 0.428 0.000 0.716 339 A CB -0.609 18.623 19.000 0.387 0.000 0.794 339 A HN 0.608 nan 8.150 nan 0.000 0.465 340 I N 0.616 120.966 120.570 -0.367 0.000 2.248 340 I HA -0.340 3.852 4.170 0.038 0.000 0.248 340 I C 2.573 178.501 176.117 -0.315 0.000 1.107 340 I CA 1.950 62.732 61.300 -0.864 0.000 1.373 340 I CB -0.078 37.517 38.000 -0.674 0.000 1.055 340 I HN 0.568 nan 8.210 nan 0.000 0.418 341 R N -0.107 120.201 120.500 -0.321 0.000 2.285 341 R HA -0.137 4.226 4.340 0.038 0.000 0.213 341 R C 1.244 177.242 176.300 -0.503 0.000 1.068 341 R CA 1.325 57.164 56.100 -0.435 0.000 1.004 341 R CB -0.640 29.331 30.300 -0.548 0.000 0.873 341 R HN 0.314 nan 8.270 nan 0.000 0.467 342 F N -0.319 119.632 119.950 0.003 0.000 2.721 342 F HA 0.350 4.899 4.527 0.037 0.000 0.301 342 F C 0.164 175.803 175.800 -0.268 0.000 1.096 342 F CA -0.624 57.291 58.000 -0.141 0.000 1.308 342 F CB 0.244 39.097 39.000 -0.246 0.000 1.086 342 F HN -0.183 nan 8.300 nan 0.000 0.587 343 F N 0.587 120.552 119.950 0.024 0.000 2.422 343 F HA 0.310 4.860 4.527 0.038 0.000 0.333 343 F C 0.469 176.297 175.800 0.047 0.000 1.095 343 F CA -1.261 56.774 58.000 0.058 0.000 1.038 343 F CB 0.520 39.589 39.000 0.115 0.000 1.156 343 F HN -0.265 nan 8.300 nan 0.000 0.483 344 D N 1.972 122.498 120.400 0.210 0.000 2.389 344 D HA 0.014 4.677 4.640 0.038 0.000 0.247 344 D C 0.451 176.853 176.300 0.170 0.000 1.128 344 D CA 0.571 54.655 54.000 0.139 0.000 0.884 344 D CB 0.347 41.208 40.800 0.102 0.000 1.194 344 D HN 0.533 nan 8.370 nan 0.000 0.441 345 N N 0.423 119.195 118.700 0.119 0.000 2.740 345 N HA -0.227 4.536 4.740 0.038 0.000 0.248 345 N C -1.132 174.467 175.510 0.148 0.000 1.062 345 N CA 0.701 53.819 53.050 0.113 0.000 0.704 345 N CB -0.826 37.724 38.487 0.105 0.000 0.968 345 N HN 0.496 nan 8.380 nan 0.000 0.547 346 A N 0.474 123.382 122.820 0.146 0.000 2.425 346 A HA 0.590 4.933 4.320 0.038 0.000 0.249 346 A C 0.778 178.434 177.584 0.119 0.000 1.084 346 A CA 0.163 52.297 52.037 0.160 0.000 0.781 346 A CB 0.256 19.308 19.000 0.087 0.000 1.019 346 A HN 0.703 nan 8.150 nan 0.000 0.490 347 I N -1.354 119.306 120.570 0.149 0.000 3.102 347 I HA 0.829 5.022 4.170 0.038 0.000 0.310 347 I C 0.141 176.325 176.117 0.112 0.000 1.246 347 I CA -1.004 60.357 61.300 0.102 0.000 0.979 347 I CB 2.075 40.125 38.000 0.083 0.000 1.267 347 I HN 0.653 nan 8.210 nan 0.000 0.451 348 G N 1.436 110.275 108.800 0.065 0.000 2.412 348 G HA2 0.579 4.562 3.960 0.038 0.000 0.318 348 G HA3 0.579 4.562 3.960 0.038 0.000 0.318 348 G C -1.329 173.572 174.900 0.002 0.000 1.146 348 G CA -0.770 44.362 45.100 0.053 0.000 0.882 348 G HN 0.684 nan 8.290 nan 0.000 0.501 349 V N 2.078 121.988 119.914 -0.007 0.000 2.407 349 V HA 0.401 4.544 4.120 0.038 0.000 0.291 349 V C -0.629 175.451 176.094 -0.024 0.000 1.018 349 V CA -1.238 61.037 62.300 -0.042 0.000 0.842 349 V CB 1.404 33.182 31.823 -0.074 0.000 0.996 349 V HN 0.684 nan 8.190 nan 0.000 0.426 350 N N 5.532 124.220 118.700 -0.020 0.000 2.405 350 N HA 0.273 5.036 4.740 0.038 0.000 0.260 350 N C -0.433 175.067 175.510 -0.016 0.000 1.152 350 N CA 0.164 53.196 53.050 -0.030 0.000 0.948 350 N CB 1.169 39.645 38.487 -0.018 0.000 1.111 350 N HN 0.698 nan 8.380 nan 0.000 0.485 351 V N 2.297 122.161 119.914 -0.084 0.000 2.994 351 V HA 0.777 4.920 4.120 0.038 0.000 0.318 351 V C -2.428 173.582 176.094 -0.140 0.000 1.085 351 V CA -2.411 59.784 62.300 -0.174 0.000 0.998 351 V CB 1.391 33.071 31.823 -0.239 0.000 1.063 351 V HN 0.409 nan 8.190 nan 0.000 0.447 352 P HA 0.286 nan 4.420 nan 0.000 0.269 352 P C 0.300 177.591 177.300 -0.016 0.000 1.209 352 P CA -0.181 62.877 63.100 -0.070 0.000 0.776 352 P CB 0.475 32.127 31.700 -0.080 0.000 0.876 353 R N 1.805 122.336 120.500 0.053 0.000 2.285 353 R HA -0.106 4.256 4.340 0.038 0.000 0.213 353 R C 1.760 178.156 176.300 0.159 0.000 1.068 353 R CA 1.406 57.587 56.100 0.135 0.000 1.004 353 R CB -0.406 30.000 30.300 0.176 0.000 0.873 353 R HN 0.598 nan 8.270 nan 0.000 0.467 354 S N 0.100 115.870 115.700 0.116 0.000 2.440 354 S HA -0.127 4.366 4.470 0.038 0.000 0.240 354 S C 1.517 176.221 174.600 0.174 0.000 1.014 354 S CA 0.748 59.038 58.200 0.150 0.000 0.980 354 S CB -0.148 63.138 63.200 0.143 0.000 0.775 354 S HN 0.287 nan 8.310 nan 0.000 0.499 355 R N -0.110 120.470 120.500 0.132 0.000 2.310 355 R HA 0.347 4.710 4.340 0.038 0.000 0.202 355 R C -0.543 175.903 176.300 0.243 0.000 0.933 355 R CA -0.005 56.187 56.100 0.152 0.000 1.054 355 R CB -0.595 29.744 30.300 0.065 0.000 0.985 355 R HN 0.550 nan 8.270 nan 0.000 0.489 356 F N 1.170 121.156 119.950 0.060 0.000 2.443 356 F HA 0.315 4.864 4.527 0.037 0.000 0.369 356 F C -0.929 174.924 175.800 0.088 0.000 1.090 356 F CA -1.792 56.251 58.000 0.071 0.000 1.129 356 F CB 0.709 39.752 39.000 0.071 0.000 1.367 356 F HN -0.243 nan 8.300 nan 0.000 0.465 357 L N 8.894 129.987 121.223 -0.217 0.000 2.495 357 L HA 0.576 4.938 4.340 0.038 0.000 0.248 357 L C -2.641 174.014 176.870 -0.359 0.000 1.229 357 L CA -2.383 52.292 54.840 -0.275 0.000 0.942 357 L CB 0.498 42.475 42.059 -0.136 0.000 1.242 357 L HN 0.185 nan 8.230 nan 0.000 0.484 358 P HA 0.205 nan 4.420 nan 0.000 0.278 358 P C -0.862 176.303 177.300 -0.225 0.000 1.238 358 P CA -0.164 62.690 63.100 -0.409 0.000 0.794 358 P CB 1.718 33.099 31.700 -0.532 0.000 0.955 359 V N 4.905 124.747 119.914 -0.120 0.000 2.294 359 V HA 0.202 4.345 4.120 0.038 0.000 0.272 359 V C 1.004 177.047 176.094 -0.085 0.000 1.027 359 V CA -0.110 62.164 62.300 -0.044 0.000 0.823 359 V CB 0.814 32.757 31.823 0.200 0.000 1.030 359 V HN 0.477 nan 8.190 nan 0.000 0.457 360 K N 2.508 122.853 120.400 -0.092 0.000 2.391 360 K HA 0.600 4.942 4.320 0.038 0.000 0.197 360 K C 0.425 176.983 176.600 -0.070 0.000 1.087 360 K CA 0.567 56.807 56.287 -0.078 0.000 1.012 360 K CB 1.488 33.955 32.500 -0.056 0.000 0.925 360 K HN 0.684 nan 8.250 nan 0.000 0.547 361 A N -0.691 122.076 122.820 -0.090 0.000 2.568 361 A HA 0.480 4.823 4.320 0.038 0.000 0.291 361 A C 0.913 178.379 177.584 -0.196 0.000 1.159 361 A CA -0.310 51.663 52.037 -0.106 0.000 0.679 361 A CB 0.499 19.451 19.000 -0.079 0.000 1.285 361 A HN -0.111 nan 8.150 nan 0.000 0.428 362 S N 0.257 115.808 115.700 -0.247 0.000 2.381 362 S HA -0.251 4.242 4.470 0.038 0.000 0.230 362 S C 2.187 176.460 174.600 -0.544 0.000 1.052 362 S CA 2.714 60.602 58.200 -0.520 0.000 1.068 362 S CB -0.501 62.543 63.200 -0.260 0.000 0.918 362 S HN 1.388 nan 8.310 nan 0.000 0.448 363 S N 1.330 116.874 115.700 -0.260 0.000 2.419 363 S HA -0.115 4.377 4.470 0.038 0.000 0.233 363 S C 1.246 175.735 174.600 -0.186 0.000 1.016 363 S CA 1.179 59.269 58.200 -0.183 0.000 0.974 363 S CB -0.377 62.754 63.200 -0.114 0.000 0.786 363 S HN 0.441 nan 8.310 nan 0.000 0.492 364 D N 1.665 121.946 120.400 -0.198 0.000 2.194 364 D HA 0.124 4.787 4.640 0.038 0.000 0.204 364 D C 1.974 178.153 176.300 -0.201 0.000 0.964 364 D CA 0.569 54.465 54.000 -0.173 0.000 0.846 364 D CB -0.271 40.440 40.800 -0.147 0.000 0.962 364 D HN 0.367 nan 8.370 nan 0.000 0.490 365 L N 0.710 121.769 121.223 -0.274 0.000 2.083 365 L HA -0.109 4.254 4.340 0.038 0.000 0.209 365 L C 2.562 179.346 176.870 -0.142 0.000 1.083 365 L CA 0.532 55.219 54.840 -0.255 0.000 0.752 365 L CB -0.259 41.553 42.059 -0.412 0.000 0.899 365 L HN 0.060 nan 8.230 nan 0.000 0.433 366 L N -0.292 120.849 121.223 -0.135 0.000 2.046 366 L HA -0.258 4.104 4.340 0.038 0.000 0.208 366 L C 2.566 179.374 176.870 -0.103 0.000 1.077 366 L CA 1.256 56.067 54.840 -0.049 0.000 0.747 366 L CB -0.089 41.898 42.059 -0.121 0.000 0.896 366 L HN 0.224 nan 8.230 nan 0.000 0.432 367 L N -0.607 120.553 121.223 -0.105 0.000 1.971 367 L HA -0.261 4.102 4.340 0.038 0.000 0.215 367 L C 2.434 179.284 176.870 -0.033 0.000 1.072 367 L CA 2.027 56.834 54.840 -0.053 0.000 0.758 367 L CB -0.629 41.387 42.059 -0.071 0.000 0.889 367 L HN 0.371 nan 8.230 nan 0.000 0.433 368 V N -4.374 115.439 119.914 -0.167 0.000 3.406 368 V HA -0.046 4.096 4.120 0.038 0.000 0.263 368 V C 1.688 177.711 176.094 -0.119 0.000 1.172 368 V CA 0.677 62.812 62.300 -0.276 0.000 1.140 368 V CB -0.052 31.497 31.823 -0.457 0.000 0.784 368 V HN 0.466 nan 8.190 nan 0.000 0.467 369 Q N 1.588 121.342 119.800 -0.077 0.000 2.356 369 Q HA 0.212 4.575 4.340 0.038 0.000 0.205 369 Q C 1.349 177.329 176.000 -0.033 0.000 0.901 369 Q CA 0.563 56.337 55.803 -0.048 0.000 0.938 369 Q CB 0.524 29.249 28.738 -0.022 0.000 1.081 369 Q HN 0.873 nan 8.270 nan 0.000 0.517 370 S N 0.644 116.330 115.700 -0.024 0.000 2.671 370 S HA 0.026 4.519 4.470 0.038 0.000 0.272 370 S C 0.792 175.394 174.600 0.004 0.000 1.174 370 S CA -0.203 57.980 58.200 -0.029 0.000 1.004 370 S CB 0.641 63.816 63.200 -0.042 0.000 1.077 370 S HN 0.195 nan 8.310 nan 0.000 0.553 371 D N -0.494 119.898 120.400 -0.013 0.000 2.371 371 D HA -0.054 4.609 4.640 0.038 0.000 0.221 371 D C 1.461 177.736 176.300 -0.042 0.000 0.986 371 D CA 0.198 54.187 54.000 -0.020 0.000 0.899 371 D CB -0.541 40.244 40.800 -0.024 0.000 0.902 371 D HN 0.370 nan 8.370 nan 0.000 0.530 372 L N -1.269 119.934 121.223 -0.032 0.000 2.450 372 L HA 0.056 4.418 4.340 0.038 0.000 0.224 372 L C -0.346 176.303 176.870 -0.369 0.000 1.149 372 L CA 1.043 55.803 54.840 -0.133 0.000 0.816 372 L CB -0.177 41.862 42.059 -0.033 0.000 0.932 372 L HN -0.019 nan 8.230 nan 0.000 0.449 373 Y N -2.879 117.370 120.300 -0.085 0.000 2.625 373 Y HA 0.524 5.096 4.550 0.036 0.000 0.338 373 Y C -0.012 175.828 175.900 -0.100 0.000 1.123 373 Y CA -0.952 57.082 58.100 -0.110 0.000 1.046 373 Y CB 1.785 40.163 38.460 -0.137 0.000 1.299 373 Y HN -0.327 nan 8.280 nan 0.000 0.464 374 T N 1.315 115.903 114.554 0.057 0.000 2.894 374 T HA 0.505 4.878 4.350 0.038 0.000 0.309 374 T C -2.050 172.642 174.700 -0.014 0.000 1.208 374 T CA -0.605 61.500 62.100 0.008 0.000 1.016 374 T CB 0.806 69.668 68.868 -0.010 0.000 1.192 374 T HN 0.355 nan 8.240 nan 0.000 0.491 375 L N 4.048 125.262 121.223 -0.015 0.000 2.369 375 L HA 0.490 4.853 4.340 0.038 0.000 0.279 375 L C -0.398 176.483 176.870 0.019 0.000 1.108 375 L CA 0.051 54.886 54.840 -0.008 0.000 0.852 375 L CB 0.699 42.754 42.059 -0.007 0.000 1.169 375 L HN 0.499 nan 8.230 nan 0.000 0.452 376 V N 3.520 123.465 119.914 0.050 0.000 2.380 376 V HA 0.347 4.490 4.120 0.038 0.000 0.286 376 V C -0.227 175.938 176.094 0.118 0.000 1.015 376 V CA -0.954 61.393 62.300 0.078 0.000 0.834 376 V CB 1.283 33.159 31.823 0.089 0.000 1.009 376 V HN 0.794 nan 8.190 nan 0.000 0.428 377 D N 4.031 124.480 120.400 0.081 0.000 2.811 377 D HA -0.218 4.445 4.640 0.038 0.000 0.231 377 D C 1.324 177.683 176.300 0.099 0.000 1.157 377 D CA 1.726 55.773 54.000 0.077 0.000 0.716 377 D CB -1.143 39.698 40.800 0.069 0.000 1.077 377 D HN 1.456 nan 8.370 nan 0.000 0.428 378 G N -0.639 108.222 108.800 0.102 0.000 2.213 378 G HA2 -0.317 3.666 3.960 0.038 0.000 0.236 378 G HA3 -0.317 3.666 3.960 0.038 0.000 0.236 378 G C 0.006 175.021 174.900 0.190 0.000 0.991 378 G CA 0.072 45.239 45.100 0.112 0.000 0.629 378 G HN 0.419 nan 8.290 nan 0.000 0.517 379 F N 2.514 122.479 119.950 0.025 0.000 2.408 379 F HA 0.634 5.187 4.527 0.043 0.000 0.344 379 F C 0.570 176.396 175.800 0.044 0.000 1.112 379 F CA -1.607 56.414 58.000 0.036 0.000 1.096 379 F CB 1.704 40.733 39.000 0.048 0.000 1.129 379 F HN 0.017 nan 8.300 nan 0.000 0.486 380 V N 6.149 125.797 119.914 -0.444 0.000 2.359 380 V HA 0.090 4.233 4.120 0.038 0.000 0.248 380 V C 0.158 175.832 176.094 -0.700 0.000 1.091 380 V CA 0.173 62.199 62.300 -0.457 0.000 1.103 380 V CB -0.690 30.922 31.823 -0.351 0.000 1.176 380 V HN 0.793 nan 8.190 nan 0.000 0.488 381 T N 5.946 120.273 114.554 -0.378 0.000 2.767 381 T HA 0.336 4.709 4.350 0.038 0.000 0.284 381 T C 0.283 174.903 174.700 -0.133 0.000 0.973 381 T CA -0.476 61.444 62.100 -0.300 0.000 0.996 381 T CB 0.799 69.591 68.868 -0.125 0.000 0.927 381 T HN 0.604 nan 8.240 nan 0.000 0.456 382 R N 3.387 123.743 120.500 -0.239 0.000 2.401 382 R HA 0.054 4.417 4.340 0.038 0.000 0.299 382 R C 0.456 176.548 176.300 -0.347 0.000 1.064 382 R CA -0.511 55.221 56.100 -0.613 0.000 1.000 382 R CB 0.235 30.228 30.300 -0.512 0.000 0.973 382 R HN 0.493 nan 8.270 nan 0.000 0.438 383 N N 3.576 122.056 118.700 -0.367 0.000 2.301 383 N HA -0.125 4.638 4.740 0.038 0.000 0.267 383 N C 0.492 175.913 175.510 -0.147 0.000 1.304 383 N CA 0.627 53.557 53.050 -0.200 0.000 0.851 383 N CB 0.757 39.135 38.487 -0.181 0.000 1.070 383 N HN 0.543 nan 8.380 nan 0.000 0.483 384 K N 3.126 123.472 120.400 -0.089 0.000 2.211 384 K HA -0.071 4.272 4.320 0.038 0.000 0.203 384 K C 1.405 177.975 176.600 -0.051 0.000 1.050 384 K CA 0.908 57.160 56.287 -0.058 0.000 0.945 384 K CB -0.114 32.367 32.500 -0.032 0.000 0.732 384 K HN 0.663 nan 8.250 nan 0.000 0.451 385 A N 1.443 124.230 122.820 -0.054 0.000 1.978 385 A HA -0.165 4.177 4.320 0.038 0.000 0.220 385 A C 1.345 178.900 177.584 -0.048 0.000 1.170 385 A CA 0.632 52.643 52.037 -0.043 0.000 0.636 385 A CB -0.345 18.631 19.000 -0.040 0.000 0.810 385 A HN 0.219 nan 8.150 nan 0.000 0.448 386 R N 1.593 122.051 120.500 -0.070 0.000 2.483 386 R HA 0.095 4.457 4.340 0.038 0.000 0.329 386 R C 1.142 177.414 176.300 -0.048 0.000 0.961 386 R CA 1.142 57.200 56.100 -0.069 0.000 1.041 386 R CB -0.250 29.984 30.300 -0.110 0.000 0.930 386 R HN 0.485 nan 8.270 nan 0.000 0.413 387 T N 1.034 115.569 114.554 -0.031 0.000 2.770 387 T HA -0.075 4.298 4.350 0.038 0.000 0.263 387 T C 0.934 175.626 174.700 -0.014 0.000 1.039 387 T CA 0.522 62.610 62.100 -0.019 0.000 1.142 387 T CB -0.341 68.520 68.868 -0.012 0.000 0.868 387 T HN 0.493 nan 8.240 nan 0.000 0.435 388 N N 2.773 121.465 118.700 -0.013 0.000 2.497 388 N HA 0.139 4.901 4.740 0.038 0.000 0.268 388 N C -2.133 173.373 175.510 -0.005 0.000 1.171 388 N CA -1.768 51.279 53.050 -0.004 0.000 0.948 388 N CB 1.625 40.112 38.487 -0.000 0.000 1.069 388 N HN 0.005 nan 8.380 nan 0.000 0.460 389 P HA 0.016 nan 4.420 nan 0.000 0.226 389 P C -0.343 176.972 177.300 0.025 0.000 1.153 389 P CA 0.807 63.915 63.100 0.013 0.000 0.777 389 P CB 0.316 32.030 31.700 0.023 0.000 0.794 390 S N 0.290 116.006 115.700 0.026 0.000 2.554 390 S HA 0.283 4.776 4.470 0.038 0.000 0.278 390 S C 0.258 174.877 174.600 0.032 0.000 1.242 390 S CA -0.573 57.651 58.200 0.039 0.000 1.051 390 S CB 0.289 63.513 63.200 0.040 0.000 0.986 390 S HN -0.011 nan 8.310 nan 0.000 0.502 391 N N 3.311 122.041 118.700 0.050 0.000 2.525 391 N HA 0.310 5.072 4.740 0.038 0.000 0.271 391 N C -2.420 173.109 175.510 0.033 0.000 1.194 391 N CA -1.396 51.684 53.050 0.050 0.000 0.964 391 N CB -0.062 38.477 38.487 0.085 0.000 1.126 391 N HN 0.348 nan 8.380 nan 0.000 0.452 392 P HA -0.009 nan 4.420 nan 0.000 0.268 392 P C -0.219 177.085 177.300 0.007 0.000 1.205 392 P CA -0.101 63.005 63.100 0.010 0.000 0.771 392 P CB 0.482 32.181 31.700 -0.001 0.000 0.858 393 S N 2.330 118.034 115.700 0.006 0.000 2.531 393 S HA 0.323 4.815 4.470 0.038 0.000 0.279 393 S C -0.113 174.479 174.600 -0.013 0.000 1.305 393 S CA -0.414 57.787 58.200 0.001 0.000 1.058 393 S CB -0.719 62.485 63.200 0.006 0.000 0.899 393 S HN 0.254 nan 8.310 nan 0.000 0.493 394 I N 3.971 124.525 120.570 -0.026 0.000 2.478 394 I HA 0.385 4.578 4.170 0.038 0.000 0.287 394 I C -0.339 175.749 176.117 -0.049 0.000 1.042 394 I CA -0.360 60.912 61.300 -0.046 0.000 1.067 394 I CB 1.966 39.923 38.000 -0.072 0.000 1.233 394 I HN 0.619 nan 8.210 nan 0.000 0.431 395 E N 7.592 127.763 120.200 -0.047 0.000 2.224 395 E HA 0.653 5.026 4.350 0.038 0.000 0.265 395 E C -1.761 174.796 176.600 -0.073 0.000 0.878 395 E CA -0.588 55.786 56.400 -0.044 0.000 0.759 395 E CB 1.844 31.533 29.700 -0.017 0.000 1.164 395 E HN 0.507 nan 8.360 nan 0.000 0.414 396 L N 2.815 123.988 121.223 -0.083 0.000 2.354 396 L HA 0.599 4.961 4.340 0.038 0.000 0.269 396 L C 0.834 177.722 176.870 0.030 0.000 1.005 396 L CA -1.119 53.636 54.840 -0.143 0.000 0.819 396 L CB 1.855 43.741 42.059 -0.289 0.000 1.311 396 L HN 0.629 nan 8.230 nan 0.000 0.423 397 G N 0.997 109.880 108.800 0.137 0.000 2.683 397 G HA2 0.235 4.217 3.960 0.038 0.000 0.260 397 G HA3 0.235 4.217 3.960 0.038 0.000 0.260 397 G C -1.914 173.117 174.900 0.220 0.000 1.238 397 G CA -0.778 44.431 45.100 0.183 0.000 0.934 397 G HN 0.492 nan 8.290 nan 0.000 0.534 398 P HA -0.016 nan 4.420 nan 0.000 0.220 398 P C 1.348 178.700 177.300 0.086 0.000 1.148 398 P CA 0.916 64.075 63.100 0.099 0.000 0.803 398 P CB 0.197 31.933 31.700 0.059 0.000 0.782 399 E N -1.156 119.082 120.200 0.062 0.000 2.233 399 E HA -0.184 4.188 4.350 0.038 0.000 0.199 399 E C 1.001 177.476 176.600 -0.208 0.000 1.004 399 E CA 1.270 57.601 56.400 -0.115 0.000 0.819 399 E CB -0.934 28.617 29.700 -0.249 0.000 0.738 399 E HN 0.405 nan 8.360 nan 0.000 0.478 400 F N -0.407 119.546 119.950 0.005 0.000 2.664 400 F HA 0.242 4.792 4.527 0.037 0.000 0.303 400 F C 1.849 177.705 175.800 0.094 0.000 1.092 400 F CA -0.266 57.787 58.000 0.089 0.000 1.305 400 F CB 0.282 39.389 39.000 0.179 0.000 1.054 400 F HN -0.138 nan 8.300 nan 0.000 0.565 401 K N 1.649 122.157 120.400 0.180 0.000 2.026 401 K HA -0.152 4.190 4.320 0.038 0.000 0.208 401 K C 0.973 177.617 176.600 0.074 0.000 1.048 401 K CA 0.989 57.336 56.287 0.099 0.000 0.929 401 K CB 0.015 32.553 32.500 0.063 0.000 0.713 401 K HN 0.048 nan 8.250 nan 0.000 0.439 402 K N 1.046 121.492 120.400 0.077 0.000 2.339 402 K HA 0.033 4.375 4.320 0.038 0.000 0.286 402 K C 0.995 177.666 176.600 0.118 0.000 1.050 402 K CA -0.364 55.965 56.287 0.069 0.000 0.956 402 K CB 1.257 33.786 32.500 0.050 0.000 0.990 402 K HN -0.111 nan 8.250 nan 0.000 0.475 403 V N 4.393 124.366 119.914 0.099 0.000 2.278 403 V HA -0.351 3.791 4.120 0.038 0.000 0.251 403 V C 2.152 178.384 176.094 0.229 0.000 1.062 403 V CA 2.434 64.829 62.300 0.158 0.000 1.038 403 V CB -0.821 31.059 31.823 0.095 0.000 0.646 403 V HN 0.993 nan 8.190 nan 0.000 0.447 404 A N -0.638 122.265 122.820 0.138 0.000 1.930 404 A HA -0.193 4.150 4.320 0.038 0.000 0.217 404 A C 2.373 180.018 177.584 0.102 0.000 1.175 404 A CA 2.350 54.456 52.037 0.114 0.000 0.627 404 A CB -0.800 18.247 19.000 0.077 0.000 0.815 404 A HN 0.534 nan 8.150 nan 0.000 0.443 405 T N -0.773 113.830 114.554 0.083 0.000 2.812 405 T HA -0.070 4.302 4.350 0.038 0.000 0.264 405 T C 1.588 176.262 174.700 -0.043 0.000 1.042 405 T CA 1.267 63.360 62.100 -0.011 0.000 1.140 405 T CB -0.423 68.409 68.868 -0.060 0.000 0.870 405 T HN 0.487 nan 8.240 nan 0.000 0.445 406 F N 2.295 122.238 119.950 -0.011 0.000 2.043 406 F HA -0.190 4.359 4.527 0.037 0.000 0.297 406 F C 1.887 177.819 175.800 0.219 0.000 1.118 406 F CA 1.431 59.533 58.000 0.169 0.000 1.202 406 F CB -0.668 38.462 39.000 0.216 0.000 0.965 406 F HN 0.049 nan 8.300 nan 0.000 0.482 407 L N 0.099 121.351 121.223 0.048 0.000 2.083 407 L HA -0.212 4.151 4.340 0.038 0.000 0.209 407 L C 2.801 179.657 176.870 -0.023 0.000 1.083 407 L CA 1.516 56.327 54.840 -0.049 0.000 0.752 407 L CB -1.070 41.050 42.059 0.101 0.000 0.899 407 L HN 0.421 nan 8.230 nan 0.000 0.433 408 S N -0.023 115.684 115.700 0.012 0.000 2.402 408 S HA -0.179 4.314 4.470 0.038 0.000 0.229 408 S C 1.970 176.610 174.600 0.065 0.000 1.021 408 S CA 0.721 58.972 58.200 0.086 0.000 0.974 408 S CB -0.321 62.973 63.200 0.157 0.000 0.800 408 S HN 0.395 nan 8.310 nan 0.000 0.484 409 R N -0.341 119.995 120.500 -0.274 0.000 2.313 409 R HA 0.260 4.623 4.340 0.038 0.000 0.199 409 R C -0.802 175.205 176.300 -0.490 0.000 0.958 409 R CA 0.249 56.016 56.100 -0.555 0.000 1.047 409 R CB -0.050 29.541 30.300 -1.181 0.000 0.955 409 R HN 0.403 nan 8.270 nan 0.000 0.481 410 F N 0.105 120.011 119.950 -0.072 0.000 2.532 410 F HA 0.309 4.859 4.527 0.038 0.000 0.365 410 F C 0.949 176.739 175.800 -0.016 0.000 1.112 410 F CA -0.996 56.962 58.000 -0.070 0.000 1.082 410 F CB 1.398 40.193 39.000 -0.341 0.000 1.319 410 F HN -0.325 nan 8.300 nan 0.000 0.457 411 K N 0.826 121.347 120.400 0.202 0.000 2.074 411 K HA -0.114 4.229 4.320 0.038 0.000 0.209 411 K C 0.752 177.419 176.600 0.111 0.000 1.048 411 K CA 1.490 57.862 56.287 0.141 0.000 0.926 411 K CB 0.100 32.678 32.500 0.130 0.000 0.713 411 K HN 0.601 nan 8.250 nan 0.000 0.444 412 S N -0.519 115.256 115.700 0.125 0.000 2.599 412 S HA 0.401 4.893 4.470 0.038 0.000 0.287 412 S C -0.313 174.328 174.600 0.069 0.000 1.105 412 S CA -1.156 57.089 58.200 0.076 0.000 0.899 412 S CB 1.510 64.744 63.200 0.057 0.000 1.100 412 S HN -0.042 nan 8.310 nan 0.000 0.482 413 I N 2.685 123.240 120.570 -0.024 0.000 2.556 413 I HA 0.285 4.478 4.170 0.038 0.000 0.284 413 I C -2.025 174.038 176.117 -0.091 0.000 1.114 413 I CA -1.654 59.556 61.300 -0.150 0.000 1.418 413 I CB -0.141 37.752 38.000 -0.178 0.000 1.394 413 I HN 0.539 nan 8.210 nan 0.000 0.552 414 P HA 0.063 nan 4.420 nan 0.000 0.272 414 P C -0.195 177.077 177.300 -0.045 0.000 1.230 414 P CA -0.404 62.680 63.100 -0.027 0.000 0.788 414 P CB 0.537 32.234 31.700 -0.005 0.000 0.949 415 S N 1.212 116.908 115.700 -0.007 0.000 2.531 415 S HA 0.205 4.698 4.470 0.038 0.000 0.279 415 S C 0.908 175.498 174.600 -0.017 0.000 1.305 415 S CA -0.437 57.755 58.200 -0.013 0.000 1.058 415 S CB -0.843 62.358 63.200 0.001 0.000 0.899 415 S HN 0.464 nan 8.310 nan 0.000 0.493 416 I N 2.691 123.244 120.570 -0.029 0.000 4.338 416 I HA 0.299 4.491 4.170 0.038 0.000 0.329 416 I C 1.055 177.157 176.117 -0.024 0.000 1.378 416 I CA -0.267 61.017 61.300 -0.027 0.000 1.170 416 I CB -0.000 37.973 38.000 -0.044 0.000 1.206 416 I HN 0.448 nan 8.210 nan 0.000 0.432 417 V N 2.585 122.482 119.914 -0.029 0.000 2.370 417 V HA -0.263 3.880 4.120 0.038 0.000 0.252 417 V C 1.972 178.048 176.094 -0.029 0.000 1.068 417 V CA 2.502 64.779 62.300 -0.040 0.000 1.061 417 V CB -0.536 31.260 31.823 -0.044 0.000 0.656 417 V HN 0.586 nan 8.190 nan 0.000 0.455 418 E N -0.761 119.430 120.200 -0.016 0.000 2.465 418 E HA 0.171 4.543 4.350 0.038 0.000 0.195 418 E C 0.126 176.725 176.600 -0.002 0.000 1.028 418 E CA -0.424 55.971 56.400 -0.008 0.000 0.899 418 E CB 0.529 30.228 29.700 -0.002 0.000 1.032 418 E HN 0.367 nan 8.360 nan 0.000 0.468 419 L N 1.368 122.589 121.223 -0.003 0.000 2.380 419 L HA 0.073 4.436 4.340 0.038 0.000 0.273 419 L C 0.567 177.438 176.870 0.003 0.000 1.138 419 L CA 0.597 55.439 54.840 0.003 0.000 0.832 419 L CB 0.836 42.893 42.059 -0.003 0.000 1.124 419 L HN -0.132 nan 8.230 nan 0.000 0.454 420 D N 0.921 121.326 120.400 0.009 0.000 2.338 420 D HA 0.116 4.779 4.640 0.038 0.000 0.224 420 D C -0.148 176.158 176.300 0.010 0.000 0.967 420 D CA 0.594 54.600 54.000 0.010 0.000 0.896 420 D CB 0.695 41.502 40.800 0.012 0.000 1.028 420 D HN 0.439 nan 8.370 nan 0.000 0.493 421 S N -0.367 115.340 115.700 0.012 0.000 2.562 421 S HA 0.502 4.995 4.470 0.038 0.000 0.274 421 S C -2.130 172.479 174.600 0.016 0.000 1.160 421 S CA -0.705 57.502 58.200 0.012 0.000 0.933 421 S CB 1.027 64.236 63.200 0.014 0.000 1.100 421 S HN 0.038 nan 8.310 nan 0.000 0.468 422 L N 4.569 125.797 121.223 0.008 0.000 2.376 422 L HA 0.710 5.073 4.340 0.038 0.000 0.275 422 L C -0.846 176.030 176.870 0.009 0.000 0.987 422 L CA -0.141 54.710 54.840 0.017 0.000 0.828 422 L CB 1.449 43.508 42.059 0.000 0.000 1.249 422 L HN 0.659 nan 8.230 nan 0.000 0.409 423 K N 4.447 124.864 120.400 0.027 0.000 2.292 423 K HA 0.758 5.100 4.320 0.038 0.000 0.257 423 K C -1.884 174.741 176.600 0.040 0.000 0.940 423 K CA -0.671 55.627 56.287 0.019 0.000 0.811 423 K CB 1.888 34.401 32.500 0.022 0.000 1.120 423 K HN 0.517 nan 8.250 nan 0.000 0.428 424 V N 3.118 123.040 119.914 0.012 0.000 2.483 424 V HA 0.366 4.509 4.120 0.038 0.000 0.297 424 V C -0.643 175.491 176.094 0.067 0.000 1.027 424 V CA -0.757 61.570 62.300 0.044 0.000 0.855 424 V CB 1.476 33.281 31.823 -0.030 0.000 0.995 424 V HN 0.934 nan 8.190 nan 0.000 0.424 425 S N 2.832 118.591 115.700 0.100 0.000 2.599 425 S HA 0.987 5.479 4.470 0.038 0.000 0.294 425 S C 0.146 174.818 174.600 0.120 0.000 1.094 425 S CA -0.041 58.224 58.200 0.109 0.000 0.931 425 S CB 1.926 65.168 63.200 0.071 0.000 1.093 425 S HN 2.221 nan 8.310 nan 0.000 0.488 426 G N 1.282 110.150 108.800 0.112 0.000 2.698 426 G HA2 -0.155 3.828 3.960 0.038 0.000 0.233 426 G HA3 -0.155 3.828 3.960 0.038 0.000 0.233 426 G C -0.692 174.257 174.900 0.082 0.000 1.352 426 G CA 0.104 45.255 45.100 0.085 0.000 0.879 426 G HN 1.060 nan 8.290 nan 0.000 0.567 427 D N 0.364 120.800 120.400 0.060 0.000 2.508 427 D HA 0.437 5.100 4.640 0.038 0.000 0.224 427 D C 0.384 176.727 176.300 0.072 0.000 1.171 427 D CA 0.040 54.067 54.000 0.046 0.000 1.006 427 D CB 0.051 40.919 40.800 0.115 0.000 1.073 427 D HN 0.490 nan 8.370 nan 0.000 0.513 428 V N 3.215 123.106 119.914 -0.039 0.000 2.513 428 V HA 0.516 4.659 4.120 0.038 0.000 0.299 428 V C -0.421 175.507 176.094 -0.276 0.000 1.035 428 V CA -0.790 61.508 62.300 -0.003 0.000 0.889 428 V CB 1.502 33.404 31.823 0.132 0.000 0.988 428 V HN 0.339 nan 8.190 nan 0.000 0.440 429 W N 3.195 124.428 121.300 -0.112 0.000 2.736 429 W HA 0.722 5.405 4.660 0.038 0.000 0.335 429 W C -0.854 175.558 176.519 -0.178 0.000 1.059 429 W CA -0.631 56.650 57.345 -0.107 0.000 1.226 429 W CB 1.499 30.891 29.460 -0.113 0.000 1.416 429 W HN 0.338 nan 8.180 nan 0.000 0.505 430 F N 1.810 121.739 119.950 -0.034 0.000 2.444 430 F HA 0.615 5.165 4.527 0.038 0.000 0.342 430 F C 1.143 176.987 175.800 0.073 0.000 1.121 430 F CA -0.837 57.167 58.000 0.007 0.000 0.997 430 F CB 1.183 40.173 39.000 -0.018 0.000 1.130 430 F HN 0.446 nan 8.300 nan 0.000 0.454 431 G N 1.064 109.995 108.800 0.219 0.000 2.583 431 G HA2 0.363 4.345 3.960 0.038 0.000 0.275 431 G HA3 0.363 4.345 3.960 0.038 0.000 0.275 431 G C -0.339 174.674 174.900 0.189 0.000 1.342 431 G CA -0.508 44.691 45.100 0.164 0.000 1.030 431 G HN 0.679 nan 8.290 nan 0.000 0.520 432 S N -2.400 113.377 115.700 0.128 0.000 2.654 432 S HA 0.487 4.979 4.470 0.038 0.000 0.283 432 S C 0.567 175.224 174.600 0.094 0.000 1.180 432 S CA 0.429 58.694 58.200 0.109 0.000 1.021 432 S CB 1.515 64.760 63.200 0.076 0.000 1.018 432 S HN 1.398 nan 8.310 nan 0.000 0.532 433 S N -0.240 115.507 115.700 0.079 0.000 3.473 433 S HA -0.161 4.332 4.470 0.038 0.000 0.339 433 S C 0.254 174.899 174.600 0.076 0.000 1.148 433 S CA 0.664 58.902 58.200 0.063 0.000 0.969 433 S CB -2.092 61.136 63.200 0.046 0.000 0.936 433 S HN 0.705 nan 8.310 nan 0.000 0.530 434 I N 0.898 121.536 120.570 0.112 0.000 2.696 434 I HA 0.266 4.458 4.170 0.038 0.000 0.284 434 I C 0.581 176.759 176.117 0.101 0.000 1.129 434 I CA -0.197 61.182 61.300 0.132 0.000 1.410 434 I CB 0.816 38.954 38.000 0.231 0.000 1.399 434 I HN 0.016 nan 8.210 nan 0.000 0.579 435 V N 6.987 126.954 119.914 0.089 0.000 2.604 435 V HA 0.479 4.621 4.120 0.038 0.000 0.305 435 V C -0.273 175.866 176.094 0.075 0.000 1.043 435 V CA -0.615 61.723 62.300 0.063 0.000 0.888 435 V CB 1.948 33.796 31.823 0.043 0.000 0.995 435 V HN 0.425 nan 8.190 nan 0.000 0.429 436 L N 5.218 126.477 121.223 0.060 0.000 2.381 436 L HA 0.668 5.030 4.340 0.038 0.000 0.274 436 L C -0.471 176.422 176.870 0.039 0.000 0.988 436 L CA -0.564 54.316 54.840 0.066 0.000 0.824 436 L CB 1.952 44.054 42.059 0.071 0.000 1.263 436 L HN 0.572 nan 8.230 nan 0.000 0.410 437 K N 1.545 121.969 120.400 0.039 0.000 2.435 437 K HA 0.764 5.107 4.320 0.038 0.000 0.251 437 K C 0.291 176.907 176.600 0.026 0.000 0.954 437 K CA -0.454 55.849 56.287 0.026 0.000 0.820 437 K CB 2.439 34.953 32.500 0.022 0.000 1.292 437 K HN 0.656 nan 8.250 nan 0.000 0.436 438 G N 2.064 110.876 108.800 0.019 0.000 2.622 438 G HA2 -0.306 3.676 3.960 0.038 0.000 0.307 438 G HA3 -0.306 3.676 3.960 0.038 0.000 0.307 438 G C -0.550 174.363 174.900 0.022 0.000 1.226 438 G CA 0.130 45.242 45.100 0.019 0.000 0.997 438 G HN 0.492 nan 8.290 nan 0.000 0.551 439 K N 0.611 121.026 120.400 0.024 0.000 2.293 439 K HA 0.624 4.966 4.320 0.038 0.000 0.267 439 K C -0.914 175.707 176.600 0.035 0.000 1.010 439 K CA -0.382 55.921 56.287 0.026 0.000 0.875 439 K CB 1.286 33.799 32.500 0.022 0.000 1.106 439 K HN 0.502 nan 8.250 nan 0.000 0.450 440 V N 3.438 123.378 119.914 0.043 0.000 2.588 440 V HA 0.439 4.582 4.120 0.038 0.000 0.304 440 V C -0.520 175.612 176.094 0.063 0.000 1.042 440 V CA -0.681 61.655 62.300 0.060 0.000 0.877 440 V CB 2.158 34.034 31.823 0.088 0.000 0.996 440 V HN 0.799 nan 8.190 nan 0.000 0.425 441 T N 3.949 118.539 114.554 0.060 0.000 2.848 441 T HA 0.633 5.006 4.350 0.038 0.000 0.285 441 T C -0.694 174.044 174.700 0.062 0.000 0.995 441 T CA -0.488 61.647 62.100 0.058 0.000 0.970 441 T CB 1.758 70.651 68.868 0.041 0.000 0.976 441 T HN 0.335 nan 8.240 nan 0.000 0.441 442 V N 2.275 122.235 119.914 0.078 0.000 2.407 442 V HA 0.796 4.938 4.120 0.038 0.000 0.291 442 V C -0.195 175.933 176.094 0.057 0.000 1.018 442 V CA -0.891 61.444 62.300 0.057 0.000 0.842 442 V CB 1.309 33.168 31.823 0.060 0.000 0.996 442 V HN 1.090 nan 8.190 nan 0.000 0.426 443 A N 4.012 126.856 122.820 0.039 0.000 2.545 443 A HA 0.837 5.179 4.320 0.038 0.000 0.300 443 A C 0.150 177.756 177.584 0.037 0.000 1.252 443 A CA -0.273 51.790 52.037 0.044 0.000 0.753 443 A CB 0.816 19.838 19.000 0.037 0.000 1.144 443 A HN 1.229 nan 8.150 nan 0.000 0.457 444 A N 3.125 125.973 122.820 0.046 0.000 2.354 444 A HA 0.506 4.849 4.320 0.038 0.000 0.281 444 A C 0.496 178.104 177.584 0.040 0.000 1.174 444 A CA -0.209 51.853 52.037 0.041 0.000 0.828 444 A CB 0.000 19.032 19.000 0.053 0.000 1.099 444 A HN 0.772 nan 8.150 nan 0.000 0.516 445 K N 1.441 121.860 120.400 0.031 0.000 2.230 445 K HA 0.197 4.540 4.320 0.038 0.000 0.253 445 K C 0.810 177.427 176.600 0.029 0.000 1.008 445 K CA -0.038 56.265 56.287 0.028 0.000 0.910 445 K CB 0.384 32.897 32.500 0.021 0.000 0.994 445 K HN 0.685 nan 8.250 nan 0.000 0.495 446 S N 0.269 115.985 115.700 0.026 0.000 2.563 446 S HA 0.115 4.607 4.470 0.038 0.000 0.294 446 S C 1.142 175.756 174.600 0.023 0.000 1.279 446 S CA 0.988 59.203 58.200 0.025 0.000 1.069 446 S CB -0.516 62.697 63.200 0.021 0.000 0.828 446 S HN 0.818 nan 8.310 nan 0.000 0.497 447 G N 2.727 111.543 108.800 0.025 0.000 2.184 447 G HA2 -0.220 3.763 3.960 0.038 0.000 0.264 447 G HA3 -0.220 3.763 3.960 0.038 0.000 0.264 447 G C 0.044 174.957 174.900 0.023 0.000 0.975 447 G CA 0.218 45.331 45.100 0.022 0.000 0.642 447 G HN 1.105 nan 8.290 nan 0.000 0.536 448 V N 0.693 120.624 119.914 0.028 0.000 2.435 448 V HA 0.614 4.756 4.120 0.038 0.000 0.290 448 V C 0.387 176.510 176.094 0.047 0.000 1.030 448 V CA -0.595 61.722 62.300 0.028 0.000 0.881 448 V CB 1.816 33.653 31.823 0.024 0.000 0.983 448 V HN 0.402 nan 8.190 nan 0.000 0.445 449 K N 4.671 125.100 120.400 0.048 0.000 2.206 449 K HA 0.675 5.017 4.320 0.038 0.000 0.264 449 K C -1.450 175.191 176.600 0.067 0.000 0.967 449 K CA -0.553 55.788 56.287 0.089 0.000 0.844 449 K CB 1.253 33.796 32.500 0.072 0.000 1.099 449 K HN 0.631 nan 8.250 nan 0.000 0.441 450 L N 4.006 125.286 121.223 0.095 0.000 2.333 450 L HA 0.400 4.762 4.340 0.038 0.000 0.280 450 L C -0.772 176.127 176.870 0.047 0.000 1.004 450 L CA -0.579 54.284 54.840 0.038 0.000 0.820 450 L CB 1.887 43.950 42.059 0.005 0.000 1.247 450 L HN 0.754 nan 8.230 nan 0.000 0.416 451 E N 4.563 124.761 120.200 -0.003 0.000 2.199 451 E HA 0.454 4.826 4.350 0.038 0.000 0.265 451 E C -1.108 175.444 176.600 -0.082 0.000 0.882 451 E CA -0.617 55.778 56.400 -0.009 0.000 0.759 451 E CB 2.964 32.656 29.700 -0.013 0.000 1.148 451 E HN 0.415 nan 8.360 nan 0.000 0.412 452 I N 5.095 125.570 120.570 -0.158 0.000 2.315 452 I HA 0.236 4.429 4.170 0.038 0.000 0.291 452 I C -2.069 174.019 176.117 -0.048 0.000 1.006 452 I CA -2.103 59.097 61.300 -0.166 0.000 1.265 452 I CB 1.056 38.830 38.000 -0.378 0.000 1.387 452 I HN 0.240 nan 8.210 nan 0.000 0.475 453 P HA 0.113 nan 4.420 nan 0.000 0.274 453 P C -1.039 176.285 177.300 0.039 0.000 1.231 453 P CA -0.473 62.633 63.100 0.010 0.000 0.790 453 P CB 0.539 32.240 31.700 0.002 0.000 0.951 454 D N 2.395 122.822 120.400 0.044 0.000 2.548 454 D HA -0.080 4.582 4.640 0.038 0.000 0.231 454 D C 1.169 177.499 176.300 0.050 0.000 1.142 454 D CA 0.579 54.613 54.000 0.057 0.000 0.866 454 D CB 0.023 40.849 40.800 0.044 0.000 1.190 454 D HN 0.439 nan 8.370 nan 0.000 0.469 455 R N -0.996 119.540 120.500 0.060 0.000 4.000 455 R HA -0.206 4.157 4.340 0.038 0.000 0.362 455 R C 0.018 176.348 176.300 0.050 0.000 1.183 455 R CA 0.848 56.978 56.100 0.051 0.000 1.011 455 R CB -2.113 28.209 30.300 0.036 0.000 1.501 455 R HN 0.557 nan 8.270 nan 0.000 0.553 456 A N 1.102 123.957 122.820 0.058 0.000 2.540 456 A HA 0.343 4.685 4.320 0.038 0.000 0.239 456 A C 0.688 178.310 177.584 0.062 0.000 1.061 456 A CA 0.142 52.211 52.037 0.053 0.000 0.758 456 A CB 0.559 19.589 19.000 0.051 0.000 0.991 456 A HN 0.090 nan 8.150 nan 0.000 0.502 457 V N 4.224 124.167 119.914 0.049 0.000 2.347 457 V HA 0.358 4.500 4.120 0.038 0.000 0.280 457 V C -0.234 175.891 176.094 0.051 0.000 1.021 457 V CA -0.342 61.988 62.300 0.050 0.000 0.847 457 V CB 1.183 33.028 31.823 0.036 0.000 0.990 457 V HN 0.605 nan 8.190 nan 0.000 0.444 458 V N 4.875 124.828 119.914 0.066 0.000 2.409 458 V HA 0.574 4.717 4.120 0.038 0.000 0.291 458 V C -0.228 175.901 176.094 0.058 0.000 1.020 458 V CA -0.490 61.849 62.300 0.065 0.000 0.848 458 V CB 1.622 33.500 31.823 0.091 0.000 0.990 458 V HN 0.979 nan 8.190 nan 0.000 0.430 459 E N 4.097 124.323 120.200 0.044 0.000 2.294 459 E HA 0.370 4.743 4.350 0.038 0.000 0.272 459 E C -0.462 176.156 176.600 0.030 0.000 0.896 459 E CA -0.677 55.744 56.400 0.035 0.000 0.802 459 E CB 0.893 30.611 29.700 0.029 0.000 1.267 459 E HN 0.769 nan 8.360 nan 0.000 0.406 460 N N 3.166 121.884 118.700 0.030 0.000 2.667 460 N HA -0.258 4.505 4.740 0.038 0.000 0.263 460 N C -1.283 174.242 175.510 0.025 0.000 1.038 460 N CA 1.335 54.401 53.050 0.026 0.000 0.749 460 N CB -0.453 38.047 38.487 0.021 0.000 0.892 460 N HN 0.494 nan 8.380 nan 0.000 0.546 461 K N 0.606 121.024 120.400 0.030 0.000 2.542 461 K HA 0.351 4.694 4.320 0.038 0.000 0.259 461 K C -1.605 175.013 176.600 0.030 0.000 0.932 461 K CA -0.851 55.452 56.287 0.027 0.000 0.820 461 K CB 1.122 33.638 32.500 0.027 0.000 1.345 461 K HN 0.073 nan 8.250 nan 0.000 0.432 462 N N 3.851 122.565 118.700 0.024 0.000 2.421 462 N HA 0.388 5.150 4.740 0.038 0.000 0.285 462 N C -0.882 174.639 175.510 0.019 0.000 1.027 462 N CA -0.313 52.751 53.050 0.024 0.000 0.918 462 N CB 1.345 39.845 38.487 0.021 0.000 1.152 462 N HN 0.459 nan 8.380 nan 0.000 0.485 463 I N 1.896 122.477 120.570 0.018 0.000 2.405 463 I HA 0.237 4.429 4.170 0.038 0.000 0.280 463 I C 0.316 176.438 176.117 0.008 0.000 1.027 463 I CA -0.281 61.023 61.300 0.007 0.000 1.161 463 I CB 0.555 38.550 38.000 -0.008 0.000 1.300 463 I HN 0.404 nan 8.210 nan 0.000 0.463 464 N N 3.694 122.400 118.700 0.009 0.000 2.187 464 N HA 0.392 5.155 4.740 0.038 0.000 0.212 464 N C 0.257 175.772 175.510 0.009 0.000 1.152 464 N CA -0.345 52.712 53.050 0.012 0.000 0.872 464 N CB 1.248 39.743 38.487 0.014 0.000 1.025 464 N HN 0.703 nan 8.380 nan 0.000 0.514 465 G N -0.182 108.619 108.800 0.003 0.000 2.368 465 G HA2 0.160 4.142 3.960 0.038 0.000 0.293 465 G HA3 0.160 4.142 3.960 0.038 0.000 0.293 465 G C -2.558 172.338 174.900 -0.005 0.000 1.467 465 G CA -0.750 44.350 45.100 0.001 0.000 0.804 465 G HN -0.301 nan 8.290 nan 0.000 0.535 466 P HA 0.015 nan 4.420 nan 0.000 0.225 466 P C 1.089 178.384 177.300 -0.009 0.000 1.148 466 P CA 0.984 64.078 63.100 -0.011 0.000 0.779 466 P CB 0.275 31.968 31.700 -0.010 0.000 0.780 467 E N -0.585 119.612 120.200 -0.005 0.000 2.511 467 E HA -0.049 4.324 4.350 0.038 0.000 0.196 467 E C 0.041 176.640 176.600 -0.002 0.000 1.066 467 E CA 0.385 56.784 56.400 -0.003 0.000 0.871 467 E CB -0.262 29.438 29.700 -0.001 0.000 0.863 467 E HN 0.344 nan 8.360 nan 0.000 0.520 468 D N 1.037 121.435 120.400 -0.004 0.000 2.895 468 D HA 0.186 4.848 4.640 0.038 0.000 0.258 468 D C 0.529 176.825 176.300 -0.006 0.000 1.311 468 D CA -0.134 53.865 54.000 -0.003 0.000 0.843 468 D CB 0.080 40.880 40.800 -0.001 0.000 1.055 468 D HN 0.055 nan 8.370 nan 0.000 0.486 469 L N 0.000 121.219 121.223 -0.006 0.000 2.949 469 L HA 0.000 4.363 4.340 0.038 0.000 0.249 469 L CA 0.000 54.836 54.840 -0.008 0.000 0.813 469 L CB 0.000 42.057 42.059 -0.003 0.000 0.961 469 L HN 0.000 nan 8.230 nan 0.000 0.502