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 2jfc_1_A DATA FIRST_RESID 2 DATA SEQUENCE DADKLPHTKV TLVAPPQVHP HEQATKSGPK VVEFTMTIEE KKMVIDDKGT DATA SEQUENCE TLQAMTFNGS MPGPTLVVHE GDYVQLTLVN PATNAMPHNV DFHGATGALG DATA SEQUENCE GAKLTNVNPG EQATLRFKAD RSGTFVYHCA PEGMVPWHVV SGLSGTLMVL DATA SEQUENCE PRDGLKDPQG KPLHYDRAYT IGEFDLYIPK GPDGKYKDYA TLAESYGDTV DATA SEQUENCE QVMRTLTPSH IVFNGKVGAL TGANALTAKV GETVLLIHSQ ANRDTRPHLI DATA SEQUENCE GGHGDWVWET GKFANPPQRD LETWFIRGGS AGAALYTFKQ PGVYAYLNHN DATA SEQUENCE LIEAFELGAA GHIKVEGKWN DDLMKQIKAP APIPR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.223 176.300 -0.128 0.000 2.045 2 D CA 0.000 53.968 54.000 -0.054 0.000 0.868 2 D CB 0.000 40.778 40.800 -0.037 0.000 0.688 3 A N 3.084 125.749 122.820 -0.259 0.000 2.019 3 A HA -0.114 4.207 4.320 0.001 0.000 0.219 3 A C 1.435 178.842 177.584 -0.295 0.000 1.164 3 A CA 1.817 53.529 52.037 -0.542 0.000 0.644 3 A CB -0.282 18.076 19.000 -1.070 0.000 0.805 3 A HN 0.635 nan 8.150 nan 0.000 0.449 4 D N -0.367 119.947 120.400 -0.142 0.000 2.219 4 D HA -0.086 4.555 4.640 0.001 0.000 0.205 4 D C 1.673 177.991 176.300 0.029 0.000 0.970 4 D CA 1.157 55.145 54.000 -0.019 0.000 0.851 4 D CB -0.026 40.753 40.800 -0.036 0.000 0.943 4 D HN 0.466 nan 8.370 nan 0.000 0.488 5 K N -0.121 120.269 120.400 -0.018 0.000 2.404 5 K HA 0.168 4.489 4.320 0.001 0.000 0.194 5 K C 0.281 176.886 176.600 0.008 0.000 1.023 5 K CA -0.103 56.181 56.287 -0.005 0.000 1.094 5 K CB 0.544 33.032 32.500 -0.020 0.000 0.841 5 K HN 0.156 nan 8.250 nan 0.000 0.523 6 L N 2.377 123.591 121.223 -0.016 0.000 2.452 6 L HA 0.144 4.484 4.340 0.001 0.000 0.267 6 L C -2.111 174.787 176.870 0.046 0.000 1.188 6 L CA -2.133 52.687 54.840 -0.032 0.000 0.821 6 L CB 0.008 41.992 42.059 -0.126 0.000 1.102 6 L HN -0.171 nan 8.230 nan 0.000 0.470 7 P HA -0.002 nan 4.420 nan 0.000 0.264 7 P C -1.069 176.242 177.300 0.018 0.000 1.183 7 P CA 0.418 63.550 63.100 0.053 0.000 0.763 7 P CB 0.248 31.952 31.700 0.007 0.000 0.807 8 H N 0.797 119.827 119.070 -0.066 0.000 2.481 8 H HA 0.407 4.964 4.556 0.001 0.000 0.333 8 H C 0.135 175.412 175.328 -0.086 0.000 1.066 8 H CA -0.468 55.531 56.048 -0.081 0.000 1.209 8 H CB 1.552 31.264 29.762 -0.085 0.000 1.445 8 H HN 0.375 nan 8.280 nan 0.000 0.488 9 T N 0.798 115.331 114.554 -0.034 0.000 2.893 9 T HA 0.457 4.808 4.350 0.001 0.000 0.291 9 T C -0.194 174.413 174.700 -0.154 0.000 1.028 9 T CA -1.252 60.802 62.100 -0.076 0.000 0.995 9 T CB 2.275 71.092 68.868 -0.085 0.000 1.051 9 T HN 0.306 nan 8.240 nan 0.000 0.470 10 K N 1.259 121.570 120.400 -0.149 0.000 2.172 10 K HA 0.679 5.000 4.320 0.001 0.000 0.276 10 K C -0.883 175.555 176.600 -0.269 0.000 1.013 10 K CA -0.618 55.543 56.287 -0.210 0.000 0.913 10 K CB 1.646 34.069 32.500 -0.128 0.000 1.055 10 K HN 0.490 nan 8.250 nan 0.000 0.461 11 V N 2.472 122.129 119.914 -0.429 0.000 2.495 11 V HA 0.285 4.406 4.120 0.001 0.000 0.298 11 V C -0.476 175.466 176.094 -0.254 0.000 1.031 11 V CA -0.857 61.191 62.300 -0.420 0.000 0.871 11 V CB 2.069 33.454 31.823 -0.730 0.000 0.988 11 V HN 0.780 nan 8.190 nan 0.000 0.432 12 T N 6.696 121.163 114.554 -0.145 0.000 2.749 12 T HA 0.511 4.862 4.350 0.001 0.000 0.295 12 T C 0.037 174.732 174.700 -0.008 0.000 0.936 12 T CA -0.117 61.956 62.100 -0.044 0.000 1.060 12 T CB 0.258 69.121 68.868 -0.007 0.000 0.904 12 T HN 0.323 nan 8.240 nan 0.000 0.500 13 L N 3.553 124.814 121.223 0.063 0.000 2.453 13 L HA 0.602 4.943 4.340 0.001 0.000 0.261 13 L C 0.532 177.490 176.870 0.146 0.000 1.179 13 L CA -0.718 54.207 54.840 0.141 0.000 0.813 13 L CB 0.615 42.773 42.059 0.165 0.000 1.110 13 L HN 0.423 nan 8.230 nan 0.000 0.466 14 V N -0.689 119.337 119.914 0.186 0.000 2.960 14 V HA 0.846 4.966 4.120 0.001 0.000 0.315 14 V C 0.026 176.199 176.094 0.131 0.000 1.087 14 V CA -0.995 61.392 62.300 0.146 0.000 0.982 14 V CB 1.624 33.537 31.823 0.150 0.000 1.039 14 V HN 0.826 nan 8.190 nan 0.000 0.437 15 A N 3.550 126.434 122.820 0.106 0.000 2.440 15 A HA 0.688 5.009 4.320 0.001 0.000 0.251 15 A C -2.187 175.457 177.584 0.099 0.000 1.089 15 A CA -1.172 50.921 52.037 0.094 0.000 0.779 15 A CB -0.673 18.371 19.000 0.073 0.000 1.022 15 A HN 0.853 nan 8.150 nan 0.000 0.492 16 P HA 0.046 nan 4.420 nan 0.000 0.267 16 P C -1.826 175.526 177.300 0.087 0.000 1.201 16 P CA -0.598 62.556 63.100 0.091 0.000 0.775 16 P CB 0.109 31.854 31.700 0.076 0.000 0.854 17 P HA 0.004 nan 4.420 nan 0.000 0.249 17 P C -0.002 177.437 177.300 0.232 0.000 1.229 17 P CA 0.658 63.838 63.100 0.134 0.000 0.788 17 P CB 0.360 32.107 31.700 0.079 0.000 1.072 18 Q N 0.135 120.050 119.800 0.191 0.000 2.443 18 Q HA 0.298 4.639 4.340 0.001 0.000 0.232 18 Q C -0.064 176.001 176.000 0.109 0.000 1.026 18 Q CA -0.193 55.701 55.803 0.151 0.000 0.924 18 Q CB 1.142 29.957 28.738 0.127 0.000 1.256 18 Q HN -0.074 nan 8.270 nan 0.000 0.519 19 V N 1.539 121.497 119.914 0.074 0.000 2.656 19 V HA 0.158 4.279 4.120 0.001 0.000 0.307 19 V C 0.103 176.249 176.094 0.087 0.000 1.051 19 V CA -0.952 61.381 62.300 0.055 0.000 0.893 19 V CB 1.605 33.431 31.823 0.006 0.000 0.999 19 V HN 0.864 nan 8.190 nan 0.000 0.426 20 H N 3.276 122.444 119.070 0.163 0.000 2.948 20 H HA 0.160 4.717 4.556 0.001 0.000 0.351 20 H C -2.600 172.876 175.328 0.245 0.000 1.079 20 H CA -1.588 54.564 56.048 0.174 0.000 1.407 20 H CB 0.159 30.025 29.762 0.173 0.000 1.373 20 H HN 0.316 nan 8.280 nan 0.000 0.605 21 P HA -0.004 nan 4.420 nan 0.000 0.264 21 P C -0.275 177.193 177.300 0.280 0.000 1.183 21 P CA 0.912 64.115 63.100 0.172 0.000 0.763 21 P CB 0.224 32.004 31.700 0.133 0.000 0.807 22 H N -0.062 119.049 119.070 0.068 0.000 3.042 22 H HA 0.429 4.986 4.556 0.001 0.000 0.346 22 H C -1.084 174.289 175.328 0.075 0.000 1.294 22 H CA -0.931 55.172 56.048 0.092 0.000 1.141 22 H CB 1.061 30.836 29.762 0.021 0.000 1.872 22 H HN 0.309 nan 8.280 nan 0.000 0.541 23 E N 0.758 121.089 120.200 0.219 0.000 2.313 23 E HA 0.115 4.466 4.350 0.001 0.000 0.272 23 E C 0.370 177.140 176.600 0.284 0.000 1.038 23 E CA -0.365 56.123 56.400 0.146 0.000 0.863 23 E CB 2.235 32.007 29.700 0.121 0.000 1.060 23 E HN 0.549 nan 8.360 nan 0.000 0.402 24 Q N 0.880 120.741 119.800 0.103 0.000 1.962 24 Q HA 0.133 4.474 4.340 0.001 0.000 0.204 24 Q C 0.179 176.295 176.000 0.194 0.000 0.979 24 Q CA 0.308 56.183 55.803 0.120 0.000 0.847 24 Q CB -0.023 28.619 28.738 -0.159 0.000 0.906 24 Q HN 0.565 nan 8.270 nan 0.000 0.458 25 A N 0.832 123.682 122.820 0.049 0.000 2.401 25 A HA 0.410 4.731 4.320 0.001 0.000 0.259 25 A C -0.218 177.320 177.584 -0.077 0.000 1.103 25 A CA 0.136 52.167 52.037 -0.011 0.000 0.789 25 A CB 0.779 19.765 19.000 -0.023 0.000 1.035 25 A HN 0.224 nan 8.150 nan 0.000 0.491 26 T N 0.619 115.065 114.554 -0.179 0.000 2.896 26 T HA 0.475 4.826 4.350 0.001 0.000 0.297 26 T C 0.458 175.072 174.700 -0.144 0.000 1.108 26 T CA -0.592 61.390 62.100 -0.197 0.000 1.004 26 T CB 1.263 69.915 68.868 -0.359 0.000 1.159 26 T HN 0.594 nan 8.240 nan 0.000 0.499 27 K N 1.074 121.412 120.400 -0.103 0.000 2.361 27 K HA 0.289 4.610 4.320 0.001 0.000 0.194 27 K C 0.615 177.173 176.600 -0.070 0.000 1.032 27 K CA -0.093 56.150 56.287 -0.074 0.000 1.048 27 K CB 0.402 32.870 32.500 -0.054 0.000 0.842 27 K HN 0.422 nan 8.250 nan 0.000 0.526 28 S N 0.943 116.591 115.700 -0.085 0.000 2.568 28 S HA 0.154 4.625 4.470 0.001 0.000 0.282 28 S C 0.646 175.209 174.600 -0.063 0.000 1.338 28 S CA -0.443 57.716 58.200 -0.068 0.000 1.045 28 S CB 1.022 64.181 63.200 -0.069 0.000 0.873 28 S HN 0.382 nan 8.310 nan 0.000 0.516 29 G N 1.683 110.462 108.800 -0.036 0.000 2.557 29 G HA2 0.505 4.466 3.960 0.001 0.000 0.292 29 G HA3 0.505 4.466 3.960 0.001 0.000 0.292 29 G C -2.841 172.055 174.900 -0.008 0.000 1.237 29 G CA -1.536 43.552 45.100 -0.020 0.000 0.978 29 G HN 0.425 nan 8.290 nan 0.000 0.498 30 P HA 0.218 nan 4.420 nan 0.000 0.266 30 P C -0.558 176.762 177.300 0.034 0.000 1.195 30 P CA 0.377 63.502 63.100 0.042 0.000 0.768 30 P CB 0.572 32.320 31.700 0.080 0.000 0.838 31 K N 0.823 121.243 120.400 0.033 0.000 2.477 31 K HA 0.465 4.785 4.320 0.001 0.000 0.255 31 K C -1.229 175.337 176.600 -0.058 0.000 0.952 31 K CA -1.069 55.199 56.287 -0.031 0.000 0.826 31 K CB 2.114 34.592 32.500 -0.037 0.000 1.331 31 K HN 0.019 nan 8.250 nan 0.000 0.437 32 V N 2.876 122.636 119.914 -0.257 0.000 2.405 32 V HA 0.123 4.244 4.120 0.001 0.000 0.264 32 V C -0.306 175.623 176.094 -0.275 0.000 1.048 32 V CA -0.568 61.518 62.300 -0.357 0.000 0.966 32 V CB 0.869 32.172 31.823 -0.866 0.000 1.015 32 V HN 0.401 nan 8.190 nan 0.000 0.477 33 V N 5.453 125.255 119.914 -0.188 0.000 2.370 33 V HA 0.342 4.462 4.120 0.001 0.000 0.279 33 V C 0.204 176.083 176.094 -0.359 0.000 1.029 33 V CA -0.647 61.496 62.300 -0.261 0.000 0.870 33 V CB 1.316 33.025 31.823 -0.190 0.000 0.984 33 V HN 0.877 nan 8.190 nan 0.000 0.451 34 E N 4.411 124.346 120.200 -0.441 0.000 2.174 34 E HA 0.593 4.944 4.350 0.001 0.000 0.282 34 E C -1.365 174.918 176.600 -0.529 0.000 0.992 34 E CA -0.204 56.005 56.400 -0.318 0.000 0.803 34 E CB 1.475 31.086 29.700 -0.148 0.000 1.090 34 E HN 0.542 nan 8.360 nan 0.000 0.396 35 F N 0.504 120.407 119.950 -0.079 0.000 2.593 35 F HA 0.452 4.980 4.527 0.001 0.000 0.320 35 F C 0.392 176.170 175.800 -0.036 0.000 1.060 35 F CA -0.872 57.087 58.000 -0.069 0.000 0.940 35 F CB 2.334 41.286 39.000 -0.079 0.000 1.268 35 F HN 0.178 nan 8.300 nan 0.000 0.475 36 T N 2.839 117.500 114.554 0.178 0.000 2.881 36 T HA 0.725 5.076 4.350 0.001 0.000 0.290 36 T C -1.022 173.745 174.700 0.111 0.000 1.000 36 T CA -0.532 61.638 62.100 0.117 0.000 0.978 36 T CB 0.741 69.652 68.868 0.071 0.000 0.997 36 T HN 0.583 nan 8.240 nan 0.000 0.443 37 M N 2.910 122.572 119.600 0.104 0.000 2.591 37 M HA 0.472 4.952 4.480 0.001 0.000 0.306 37 M C -0.830 175.552 176.300 0.137 0.000 1.190 37 M CA -0.800 54.573 55.300 0.122 0.000 0.889 37 M CB 2.896 35.565 32.600 0.116 0.000 1.728 37 M HN 0.570 nan 8.290 nan 0.000 0.458 38 T N 2.563 117.194 114.554 0.129 0.000 2.840 38 T HA 0.553 4.904 4.350 0.001 0.000 0.287 38 T C -0.282 174.437 174.700 0.033 0.000 0.991 38 T CA -0.511 61.634 62.100 0.075 0.000 0.964 38 T CB 0.983 69.880 68.868 0.048 0.000 0.954 38 T HN 0.443 nan 8.240 nan 0.000 0.438 39 I N 3.368 123.909 120.570 -0.049 0.000 2.471 39 I HA 0.149 4.320 4.170 0.001 0.000 0.286 39 I C 0.526 176.530 176.117 -0.188 0.000 1.079 39 I CA 0.168 61.323 61.300 -0.241 0.000 1.398 39 I CB 0.529 38.237 38.000 -0.487 0.000 1.403 39 I HN 0.565 nan 8.210 nan 0.000 0.530 40 E N 6.756 126.832 120.200 -0.206 0.000 2.186 40 E HA 0.288 4.639 4.350 0.001 0.000 0.255 40 E C -1.087 175.407 176.600 -0.177 0.000 0.881 40 E CA -0.568 55.748 56.400 -0.140 0.000 0.752 40 E CB 1.246 30.895 29.700 -0.085 0.000 1.176 40 E HN 0.514 nan 8.360 nan 0.000 0.421 41 E N 3.733 123.843 120.200 -0.148 0.000 2.316 41 E HA 0.191 4.542 4.350 0.001 0.000 0.275 41 E C -0.303 176.240 176.600 -0.095 0.000 1.029 41 E CA -0.065 56.251 56.400 -0.140 0.000 0.871 41 E CB 0.775 30.417 29.700 -0.095 0.000 1.022 41 E HN 0.361 nan 8.360 nan 0.000 0.418 42 K N 1.634 121.975 120.400 -0.098 0.000 2.578 42 K HA 0.306 4.627 4.320 0.001 0.000 0.269 42 K C -1.286 175.278 176.600 -0.059 0.000 0.941 42 K CA -1.039 55.208 56.287 -0.067 0.000 0.847 42 K CB 1.402 33.861 32.500 -0.068 0.000 1.397 42 K HN 0.184 nan 8.250 nan 0.000 0.422 43 K N 3.291 123.672 120.400 -0.032 0.000 2.297 43 K HA 0.284 4.605 4.320 0.001 0.000 0.286 43 K C -0.889 175.687 176.600 -0.040 0.000 1.053 43 K CA -0.177 56.098 56.287 -0.021 0.000 0.940 43 K CB 0.639 33.143 32.500 0.007 0.000 1.019 43 K HN 0.626 nan 8.250 nan 0.000 0.475 44 M N 3.755 123.322 119.600 -0.057 0.000 2.395 44 M HA 0.232 4.713 4.480 0.001 0.000 0.307 44 M C -0.820 175.432 176.300 -0.082 0.000 1.091 44 M CA -1.176 54.080 55.300 -0.074 0.000 0.919 44 M CB 2.286 34.824 32.600 -0.104 0.000 1.662 44 M HN 0.176 nan 8.290 nan 0.000 0.440 45 V N 4.315 124.185 119.914 -0.073 0.000 2.470 45 V HA 0.085 4.206 4.120 0.001 0.000 0.276 45 V C 0.849 176.879 176.094 -0.107 0.000 1.040 45 V CA 0.144 62.396 62.300 -0.081 0.000 1.008 45 V CB 0.324 32.115 31.823 -0.053 0.000 0.990 45 V HN 0.884 nan 8.190 nan 0.000 0.477 46 I N 0.777 121.253 120.570 -0.157 0.000 4.070 46 I HA 0.423 4.594 4.170 0.001 0.000 0.328 46 I C 0.363 176.380 176.117 -0.166 0.000 1.298 46 I CA 0.013 61.196 61.300 -0.195 0.000 1.173 46 I CB 0.393 38.207 38.000 -0.310 0.000 1.051 46 I HN 0.652 nan 8.210 nan 0.000 0.409 47 D N -0.823 119.503 120.400 -0.123 0.000 2.744 47 D HA 0.212 4.852 4.640 0.001 0.000 0.304 47 D C -0.138 176.150 176.300 -0.020 0.000 1.179 47 D CA -0.561 53.412 54.000 -0.045 0.000 1.024 47 D CB 0.605 41.422 40.800 0.028 0.000 1.453 47 D HN -0.123 nan 8.370 nan 0.000 0.529 48 D N -0.941 119.463 120.400 0.006 0.000 2.183 48 D HA -0.056 4.585 4.640 0.001 0.000 0.203 48 D C 1.510 177.821 176.300 0.018 0.000 0.969 48 D CA 0.968 54.974 54.000 0.009 0.000 0.842 48 D CB 0.143 40.952 40.800 0.014 0.000 0.957 48 D HN 0.364 nan 8.370 nan 0.000 0.484 49 K N -0.413 120.009 120.400 0.037 0.000 2.442 49 K HA -0.058 4.263 4.320 0.001 0.000 0.198 49 K C 0.983 177.606 176.600 0.038 0.000 1.042 49 K CA 0.932 57.249 56.287 0.051 0.000 0.958 49 K CB 0.106 32.664 32.500 0.096 0.000 0.766 49 K HN 0.227 nan 8.250 nan 0.000 0.474 50 G N 0.474 109.282 108.800 0.015 0.000 2.157 50 G HA2 -0.215 3.745 3.960 0.001 0.000 0.239 50 G HA3 -0.215 3.745 3.960 0.001 0.000 0.239 50 G C 0.057 174.951 174.900 -0.011 0.000 0.982 50 G CA 0.309 45.409 45.100 -0.000 0.000 0.650 50 G HN 0.344 nan 8.290 nan 0.000 0.527 51 T N 2.160 116.702 114.554 -0.020 0.000 2.934 51 T HA 0.443 4.794 4.350 0.001 0.000 0.306 51 T C 0.957 175.582 174.700 -0.125 0.000 1.042 51 T CA 1.047 63.104 62.100 -0.072 0.000 1.145 51 T CB 1.083 69.831 68.868 -0.200 0.000 0.982 51 T HN 1.058 nan 8.240 nan 0.000 0.544 52 T N 0.990 115.492 114.554 -0.087 0.000 2.925 52 T HA 0.675 5.026 4.350 0.001 0.000 0.285 52 T C -0.642 174.016 174.700 -0.070 0.000 1.021 52 T CA -1.125 60.931 62.100 -0.073 0.000 1.042 52 T CB 1.332 70.189 68.868 -0.019 0.000 1.037 52 T HN 0.369 nan 8.240 nan 0.000 0.481 53 L N 1.621 122.805 121.223 -0.066 0.000 2.341 53 L HA 0.449 4.789 4.340 0.001 0.000 0.278 53 L C -0.202 176.674 176.870 0.010 0.000 1.005 53 L CA -0.484 54.339 54.840 -0.028 0.000 0.818 53 L CB 1.903 43.907 42.059 -0.091 0.000 1.259 53 L HN 0.616 nan 8.230 nan 0.000 0.418 54 Q N 4.483 124.331 119.800 0.080 0.000 2.513 54 Q HA 0.376 4.717 4.340 0.001 0.000 0.227 54 Q C -0.333 175.650 176.000 -0.029 0.000 1.257 54 Q CA 0.065 55.903 55.803 0.058 0.000 0.915 54 Q CB 0.596 29.412 28.738 0.130 0.000 1.507 54 Q HN 0.731 nan 8.270 nan 0.000 0.543 55 A N 3.296 126.063 122.820 -0.090 0.000 2.295 55 A HA 0.780 5.101 4.320 0.001 0.000 0.318 55 A C -0.136 177.311 177.584 -0.229 0.000 1.134 55 A CA -0.512 51.425 52.037 -0.166 0.000 0.827 55 A CB 0.815 19.713 19.000 -0.170 0.000 1.136 55 A HN 0.668 nan 8.150 nan 0.000 0.493 56 M N 1.779 121.197 119.600 -0.304 0.000 2.259 56 M HA 0.461 4.942 4.480 0.001 0.000 0.304 56 M C -0.382 175.697 176.300 -0.369 0.000 1.019 56 M CA -0.312 54.766 55.300 -0.370 0.000 0.922 56 M CB 2.391 34.698 32.600 -0.488 0.000 1.600 56 M HN 0.829 nan 8.290 nan 0.000 0.433 57 T N -0.826 113.508 114.554 -0.367 0.000 2.906 57 T HA 0.701 5.051 4.350 0.001 0.000 0.295 57 T C -0.917 173.587 174.700 -0.327 0.000 1.061 57 T CA -0.695 61.231 62.100 -0.290 0.000 1.000 57 T CB 1.179 69.945 68.868 -0.171 0.000 1.103 57 T HN 0.301 nan 8.240 nan 0.000 0.486 58 F N 2.536 122.451 119.950 -0.059 0.000 2.421 58 F HA 0.398 4.926 4.527 0.001 0.000 0.358 58 F C 1.166 176.966 175.800 -0.001 0.000 1.115 58 F CA -0.317 57.678 58.000 -0.009 0.000 1.160 58 F CB 0.273 39.331 39.000 0.096 0.000 1.123 58 F HN 0.717 nan 8.300 nan 0.000 0.508 59 N N 2.128 120.918 118.700 0.150 0.000 2.741 59 N HA -0.210 4.531 4.740 0.001 0.000 0.251 59 N C 1.051 176.589 175.510 0.046 0.000 1.112 59 N CA 1.370 54.477 53.050 0.095 0.000 0.750 59 N CB -1.289 37.270 38.487 0.121 0.000 1.119 59 N HN 1.069 nan 8.380 nan 0.000 0.561 60 G N -2.305 106.498 108.800 0.005 0.000 2.176 60 G HA2 -0.256 3.705 3.960 0.001 0.000 0.253 60 G HA3 -0.256 3.705 3.960 0.001 0.000 0.253 60 G C 0.003 174.885 174.900 -0.030 0.000 0.979 60 G CA 0.930 46.015 45.100 -0.025 0.000 0.641 60 G HN 1.448 nan 8.290 nan 0.000 0.530 61 S N -0.749 114.946 115.700 -0.008 0.000 2.566 61 S HA 0.849 5.320 4.470 0.001 0.000 0.298 61 S C -0.405 174.164 174.600 -0.052 0.000 1.083 61 S CA -0.799 57.391 58.200 -0.017 0.000 0.978 61 S CB 2.247 65.467 63.200 0.033 0.000 1.073 61 S HN 0.349 nan 8.310 nan 0.000 0.491 62 M N 3.305 122.829 119.600 -0.128 0.000 2.167 62 M HA 0.444 4.925 4.480 0.001 0.000 0.333 62 M C -2.453 173.838 176.300 -0.016 0.000 1.030 62 M CA -2.127 53.018 55.300 -0.258 0.000 0.963 62 M CB 2.258 34.441 32.600 -0.695 0.000 1.589 62 M HN 0.559 nan 8.290 nan 0.000 0.431 63 P HA 0.181 nan 4.420 nan 0.000 0.275 63 P C 0.109 177.506 177.300 0.162 0.000 1.266 63 P CA -0.224 63.050 63.100 0.290 0.000 0.793 63 P CB 0.352 32.200 31.700 0.247 0.000 1.074 64 G N 0.490 109.417 108.800 0.211 0.000 2.690 64 G HA2 0.208 4.169 3.960 0.001 0.000 0.239 64 G HA3 0.208 4.169 3.960 0.001 0.000 0.239 64 G C -2.210 172.797 174.900 0.179 0.000 1.233 64 G CA -0.691 44.564 45.100 0.259 0.000 0.847 64 G HN 0.431 nan 8.290 nan 0.000 0.588 65 P HA 0.142 nan 4.420 nan 0.000 0.272 65 P C -0.068 177.330 177.300 0.163 0.000 1.230 65 P CA -0.089 63.102 63.100 0.153 0.000 0.788 65 P CB 0.601 32.390 31.700 0.149 0.000 0.949 66 T N 2.575 117.206 114.554 0.128 0.000 2.794 66 T HA 0.302 4.653 4.350 0.001 0.000 0.296 66 T C 0.185 174.953 174.700 0.113 0.000 0.949 66 T CA -0.010 62.150 62.100 0.099 0.000 1.101 66 T CB -0.219 68.666 68.868 0.027 0.000 0.905 66 T HN 0.128 nan 8.240 nan 0.000 0.516 67 L N 4.543 125.782 121.223 0.026 0.000 2.275 67 L HA 0.474 4.814 4.340 0.001 0.000 0.288 67 L C -0.205 176.669 176.870 0.007 0.000 1.046 67 L CA -0.248 54.508 54.840 -0.141 0.000 0.805 67 L CB 1.407 43.045 42.059 -0.702 0.000 1.193 67 L HN 0.368 nan 8.230 nan 0.000 0.426 68 V N 4.694 124.762 119.914 0.257 0.000 2.409 68 V HA 0.718 4.839 4.120 0.001 0.000 0.291 68 V C -0.017 176.168 176.094 0.152 0.000 1.020 68 V CA -0.627 61.668 62.300 -0.008 0.000 0.848 68 V CB 1.797 33.319 31.823 -0.502 0.000 0.990 68 V HN 0.574 nan 8.190 nan 0.000 0.430 69 V N 2.026 121.946 119.914 0.010 0.000 3.145 69 V HA 0.730 4.851 4.120 0.001 0.000 0.311 69 V C -0.912 175.063 176.094 -0.199 0.000 1.238 69 V CA -0.964 61.344 62.300 0.013 0.000 1.066 69 V CB 2.169 34.027 31.823 0.059 0.000 1.144 69 V HN 0.812 nan 8.190 nan 0.000 0.465 70 H N -0.423 118.678 119.070 0.051 0.000 2.529 70 H HA 0.522 5.079 4.556 0.001 0.000 0.348 70 H C -0.273 175.061 175.328 0.010 0.000 1.152 70 H CA -0.312 55.759 56.048 0.039 0.000 1.202 70 H CB 1.518 31.299 29.762 0.033 0.000 1.562 70 H HN 0.918 nan 8.280 nan 0.000 0.515 71 E N 1.217 121.499 120.200 0.137 0.000 2.558 71 E HA 0.042 4.393 4.350 0.001 0.000 0.255 71 E C 0.620 177.232 176.600 0.020 0.000 0.968 71 E CA 1.149 57.586 56.400 0.062 0.000 0.939 71 E CB 0.000 29.747 29.700 0.078 0.000 0.921 71 E HN 0.964 nan 8.360 nan 0.000 0.477 72 G N 3.980 112.742 108.800 -0.064 0.000 2.213 72 G HA2 -0.216 3.745 3.960 0.001 0.000 0.236 72 G HA3 -0.216 3.745 3.960 0.001 0.000 0.236 72 G C -0.001 174.801 174.900 -0.164 0.000 0.991 72 G CA 0.125 45.155 45.100 -0.116 0.000 0.629 72 G HN 0.637 nan 8.290 nan 0.000 0.517 73 D N -0.209 120.125 120.400 -0.109 0.000 2.360 73 D HA 0.516 5.157 4.640 0.001 0.000 0.242 73 D C 0.078 176.210 176.300 -0.279 0.000 1.184 73 D CA 0.338 54.292 54.000 -0.076 0.000 0.930 73 D CB 0.300 41.096 40.800 -0.007 0.000 1.161 73 D HN 0.211 nan 8.370 nan 0.000 0.447 74 Y N -0.583 119.602 120.300 -0.192 0.000 2.377 74 Y HA 0.352 4.903 4.550 0.001 0.000 0.339 74 Y C 0.231 175.900 175.900 -0.384 0.000 1.011 74 Y CA -0.921 57.000 58.100 -0.298 0.000 1.093 74 Y CB 1.403 39.711 38.460 -0.252 0.000 1.201 74 Y HN -0.075 nan 8.280 nan 0.000 0.455 75 V N 3.784 123.352 119.914 -0.576 0.000 2.406 75 V HA 0.251 4.371 4.120 0.001 0.000 0.272 75 V C -0.375 175.444 176.094 -0.458 0.000 1.043 75 V CA -0.621 61.314 62.300 -0.608 0.000 0.915 75 V CB 1.184 32.279 31.823 -1.214 0.000 0.988 75 V HN 0.732 nan 8.190 nan 0.000 0.466 76 Q N 4.350 124.055 119.800 -0.158 0.000 2.413 76 Q HA 0.538 4.878 4.340 0.001 0.000 0.258 76 Q C -1.281 174.738 176.000 0.033 0.000 1.037 76 Q CA -0.611 55.148 55.803 -0.074 0.000 0.764 76 Q CB 1.531 30.238 28.738 -0.050 0.000 1.217 76 Q HN 0.718 nan 8.270 nan 0.000 0.490 77 L N 3.113 124.362 121.223 0.043 0.000 2.307 77 L HA 0.546 4.887 4.340 0.001 0.000 0.284 77 L C -0.847 176.085 176.870 0.104 0.000 1.023 77 L CA 0.151 55.061 54.840 0.116 0.000 0.810 77 L CB 2.022 44.168 42.059 0.145 0.000 1.231 77 L HN 0.445 nan 8.230 nan 0.000 0.423 78 T N 6.297 120.910 114.554 0.099 0.000 2.733 78 T HA 0.428 4.779 4.350 0.001 0.000 0.294 78 T C -0.575 174.185 174.700 0.100 0.000 0.956 78 T CA -0.111 62.040 62.100 0.086 0.000 0.987 78 T CB 0.649 69.554 68.868 0.063 0.000 0.920 78 T HN 0.449 nan 8.240 nan 0.000 0.470 79 L N 6.030 127.318 121.223 0.108 0.000 2.265 79 L HA 0.567 4.908 4.340 0.001 0.000 0.289 79 L C -0.743 176.188 176.870 0.102 0.000 1.033 79 L CA -0.382 54.533 54.840 0.125 0.000 0.814 79 L CB 0.909 43.061 42.059 0.155 0.000 1.203 79 L HN 0.393 nan 8.230 nan 0.000 0.423 80 V N 4.811 124.780 119.914 0.093 0.000 2.394 80 V HA 0.441 4.562 4.120 0.001 0.000 0.282 80 V C -0.179 175.953 176.094 0.062 0.000 1.031 80 V CA -0.671 61.670 62.300 0.069 0.000 0.881 80 V CB 1.442 33.298 31.823 0.055 0.000 0.982 80 V HN 0.765 nan 8.190 nan 0.000 0.451 81 N N 6.338 125.077 118.700 0.065 0.000 2.707 81 N HA 0.426 5.167 4.740 0.001 0.000 0.235 81 N C -2.832 172.711 175.510 0.053 0.000 1.028 81 N CA -2.078 51.016 53.050 0.072 0.000 0.906 81 N CB 1.588 40.150 38.487 0.125 0.000 1.131 81 N HN 0.284 nan 8.380 nan 0.000 0.509 82 P HA 0.029 nan 4.420 nan 0.000 0.267 82 P C 0.271 177.587 177.300 0.026 0.000 1.201 82 P CA -0.007 63.108 63.100 0.025 0.000 0.775 82 P CB 0.657 32.365 31.700 0.013 0.000 0.854 83 A N 2.164 124.997 122.820 0.021 0.000 2.131 83 A HA -0.152 4.169 4.320 0.001 0.000 0.220 83 A C 1.651 179.244 177.584 0.016 0.000 1.158 83 A CA 2.211 54.259 52.037 0.018 0.000 0.665 83 A CB -1.556 17.453 19.000 0.015 0.000 0.795 83 A HN 0.644 nan 8.150 nan 0.000 0.460 84 T N -2.738 111.825 114.554 0.014 0.000 3.107 84 T HA 0.103 4.454 4.350 0.001 0.000 0.249 84 T C 0.564 175.271 174.700 0.012 0.000 1.096 84 T CA -0.260 61.847 62.100 0.011 0.000 1.012 84 T CB -0.275 68.597 68.868 0.007 0.000 0.977 84 T HN 0.231 nan 8.240 nan 0.000 0.527 85 N N 1.205 119.917 118.700 0.020 0.000 2.467 85 N HA 0.579 5.319 4.740 0.001 0.000 0.262 85 N C 1.162 176.686 175.510 0.022 0.000 1.234 85 N CA 0.174 53.241 53.050 0.029 0.000 0.952 85 N CB 1.233 39.761 38.487 0.068 0.000 1.158 85 N HN 0.275 nan 8.380 nan 0.000 0.463 86 A N 0.871 123.701 122.820 0.017 0.000 1.997 86 A HA 0.175 4.496 4.320 0.001 0.000 0.212 86 A C 0.438 178.008 177.584 -0.024 0.000 1.178 86 A CA 0.851 52.890 52.037 0.004 0.000 0.698 86 A CB 0.118 19.127 19.000 0.014 0.000 0.842 86 A HN 0.493 nan 8.150 nan 0.000 0.458 87 M N 0.142 119.701 119.600 -0.068 0.000 2.578 87 M HA 0.425 4.906 4.480 0.001 0.000 0.321 87 M C -2.880 173.203 176.300 -0.361 0.000 1.182 87 M CA -3.073 52.113 55.300 -0.191 0.000 0.965 87 M CB 0.972 33.428 32.600 -0.240 0.000 1.694 87 M HN -0.084 nan 8.290 nan 0.000 0.461 88 P HA 0.313 nan 4.420 nan 0.000 0.277 88 P C -0.996 176.013 177.300 -0.485 0.000 1.240 88 P CA 0.167 63.106 63.100 -0.268 0.000 0.798 88 P CB 0.956 32.576 31.700 -0.134 0.000 0.979 89 H N 0.677 119.762 119.070 0.024 0.000 2.941 89 H HA 0.478 5.035 4.556 0.001 0.000 0.344 89 H C 0.093 175.438 175.328 0.028 0.000 1.235 89 H CA -0.260 55.804 56.048 0.026 0.000 1.149 89 H CB 2.144 31.909 29.762 0.006 0.000 1.885 89 H HN 0.562 nan 8.280 nan 0.000 0.558 90 N N -1.021 117.799 118.700 0.200 0.000 3.449 90 N HA 0.404 5.145 4.740 0.001 0.000 0.312 90 N C -1.829 173.792 175.510 0.186 0.000 1.557 90 N CA -0.714 52.428 53.050 0.153 0.000 0.864 90 N CB 1.764 40.305 38.487 0.089 0.000 1.799 90 N HN 0.357 nan 8.380 nan 0.000 0.554 91 V N -0.496 119.494 119.914 0.127 0.000 2.808 91 V HA 0.545 4.666 4.120 0.001 0.000 0.308 91 V C -1.819 174.242 176.094 -0.055 0.000 1.099 91 V CA -0.551 61.773 62.300 0.042 0.000 0.920 91 V CB 1.787 33.575 31.823 -0.058 0.000 1.014 91 V HN 0.902 nan 8.190 nan 0.000 0.425 92 D N 5.442 125.714 120.400 -0.214 0.000 2.440 92 D HA 0.374 5.015 4.640 0.001 0.000 0.239 92 D C -1.152 174.961 176.300 -0.310 0.000 1.084 92 D CA -0.137 53.725 54.000 -0.231 0.000 0.843 92 D CB 0.932 41.511 40.800 -0.369 0.000 1.097 92 D HN 0.295 nan 8.370 nan 0.000 0.531 93 F N 2.765 122.593 119.950 -0.203 0.000 2.405 93 F HA 0.257 4.785 4.527 0.001 0.000 0.355 93 F C 1.894 177.610 175.800 -0.140 0.000 1.121 93 F CA -0.489 57.379 58.000 -0.220 0.000 1.112 93 F CB 1.196 39.881 39.000 -0.524 0.000 1.126 93 F HN 0.510 nan 8.300 nan 0.000 0.481 94 H N 2.036 121.118 119.070 0.020 0.000 2.521 94 H HA -0.071 4.486 4.556 0.001 0.000 0.286 94 H C 1.984 177.230 175.328 -0.137 0.000 1.034 94 H CA 0.497 56.573 56.048 0.047 0.000 1.278 94 H CB 0.363 30.259 29.762 0.223 0.000 1.386 94 H HN 0.902 nan 8.280 nan 0.000 0.567 95 G N 0.095 108.706 108.800 -0.314 0.000 2.920 95 G HA2 0.232 4.192 3.960 0.001 0.000 0.208 95 G HA3 0.232 4.192 3.960 0.001 0.000 0.208 95 G C 0.434 174.940 174.900 -0.655 0.000 1.159 95 G CA 0.360 44.841 45.100 -1.032 0.000 0.784 95 G HN 0.325 nan 8.290 nan 0.000 0.535 96 A N -0.487 121.932 122.820 -0.669 0.000 2.299 96 A HA 0.764 5.085 4.320 0.001 0.000 0.332 96 A C -0.298 177.090 177.584 -0.328 0.000 1.131 96 A CA -0.356 51.232 52.037 -0.748 0.000 0.844 96 A CB 1.198 19.375 19.000 -1.372 0.000 1.251 96 A HN 0.040 nan 8.150 nan 0.000 0.486 97 T N 0.726 115.161 114.554 -0.199 0.000 2.791 97 T HA 0.678 5.029 4.350 0.001 0.000 0.288 97 T C 0.070 174.733 174.700 -0.062 0.000 0.999 97 T CA 0.517 62.557 62.100 -0.100 0.000 0.952 97 T CB 0.806 69.640 68.868 -0.056 0.000 0.938 97 T HN 2.193 nan 8.240 nan 0.000 0.444 98 G N 1.946 110.714 108.800 -0.053 0.000 2.515 98 G HA2 0.415 4.375 3.960 0.001 0.000 0.686 98 G HA3 0.415 4.375 3.960 0.001 0.000 0.686 98 G C 0.158 175.044 174.900 -0.023 0.000 1.274 98 G CA -0.304 44.781 45.100 -0.026 0.000 0.874 98 G HN 1.748 nan 8.290 nan 0.000 0.631 99 A N -0.451 122.365 122.820 -0.006 0.000 2.640 99 A HA 0.103 4.424 4.320 0.001 0.000 0.300 99 A C 1.411 178.994 177.584 -0.001 0.000 1.499 99 A CA 1.651 53.689 52.037 0.002 0.000 0.759 99 A CB -1.921 17.087 19.000 0.013 0.000 1.048 99 A HN 2.556 nan 8.150 nan 0.000 0.450 100 L N -3.801 117.418 121.223 -0.007 0.000 3.597 100 L HA -0.259 4.082 4.340 0.001 0.000 0.440 100 L C 1.583 178.443 176.870 -0.017 0.000 1.277 100 L CA 0.744 55.581 54.840 -0.006 0.000 0.852 100 L CB -2.081 39.984 42.059 0.009 0.000 1.708 100 L HN 2.339 nan 8.230 nan 0.000 0.885 101 G N -1.493 107.282 108.800 -0.043 0.000 2.168 101 G HA2 0.005 3.966 3.960 0.001 0.000 0.263 101 G HA3 0.005 3.966 3.960 0.001 0.000 0.263 101 G C 1.154 176.025 174.900 -0.047 0.000 0.977 101 G CA 0.754 45.811 45.100 -0.071 0.000 0.659 101 G HN 1.936 nan 8.290 nan 0.000 0.533 102 G N -1.557 107.237 108.800 -0.011 0.000 2.201 102 G HA2 0.168 4.129 3.960 0.001 0.000 0.212 102 G HA3 0.168 4.129 3.960 0.001 0.000 0.212 102 G C 1.574 176.510 174.900 0.060 0.000 0.994 102 G CA 1.170 46.297 45.100 0.046 0.000 0.644 102 G HN 1.958 nan 8.290 nan 0.000 0.508 103 A N 0.541 123.380 122.820 0.032 0.000 1.940 103 A HA 0.061 4.381 4.320 0.001 0.000 0.219 103 A C 2.100 179.706 177.584 0.036 0.000 1.176 103 A CA 2.240 54.297 52.037 0.033 0.000 0.631 103 A CB -0.425 18.584 19.000 0.014 0.000 0.814 103 A HN 0.490 nan 8.150 nan 0.000 0.446 104 K N -0.721 119.696 120.400 0.029 0.000 2.362 104 K HA 0.057 4.378 4.320 0.001 0.000 0.200 104 K C 1.051 177.671 176.600 0.033 0.000 1.046 104 K CA 0.878 57.180 56.287 0.026 0.000 0.952 104 K CB -0.180 32.332 32.500 0.020 0.000 0.753 104 K HN 0.497 nan 8.250 nan 0.000 0.466 105 L N 0.029 121.278 121.223 0.044 0.000 2.693 105 L HA 0.061 4.401 4.340 0.001 0.000 0.235 105 L C 0.929 177.836 176.870 0.062 0.000 1.127 105 L CA 0.277 55.148 54.840 0.050 0.000 0.914 105 L CB 0.497 42.589 42.059 0.056 0.000 1.193 105 L HN 0.096 nan 8.230 nan 0.000 0.502 106 T N -5.068 109.528 114.554 0.069 0.000 3.339 106 T HA 0.216 4.567 4.350 0.001 0.000 0.292 106 T C 0.420 175.165 174.700 0.077 0.000 1.012 106 T CA -0.513 61.638 62.100 0.084 0.000 0.937 106 T CB -0.310 68.627 68.868 0.115 0.000 1.164 106 T HN -0.059 nan 8.240 nan 0.000 0.509 107 N N 3.318 122.051 118.700 0.055 0.000 2.400 107 N HA 0.235 4.976 4.740 0.001 0.000 0.267 107 N C -0.106 175.430 175.510 0.044 0.000 1.208 107 N CA 0.117 53.193 53.050 0.043 0.000 0.951 107 N CB 1.272 39.772 38.487 0.022 0.000 1.227 107 N HN 0.538 nan 8.380 nan 0.000 0.488 108 V N 0.615 120.565 119.914 0.060 0.000 2.384 108 V HA 0.463 4.584 4.120 0.001 0.000 0.287 108 V C 0.269 176.391 176.094 0.047 0.000 1.020 108 V CA -1.231 61.105 62.300 0.060 0.000 0.850 108 V CB 1.400 33.272 31.823 0.082 0.000 0.987 108 V HN 0.279 nan 8.190 nan 0.000 0.436 109 N N 4.519 123.234 118.700 0.026 0.000 2.445 109 N HA 0.425 5.165 4.740 0.001 0.000 0.264 109 N C -2.707 172.820 175.510 0.029 0.000 1.227 109 N CA -1.697 51.359 53.050 0.011 0.000 0.963 109 N CB 0.643 39.131 38.487 0.002 0.000 1.188 109 N HN 0.443 nan 8.380 nan 0.000 0.491 110 P HA 0.030 nan 4.420 nan 0.000 0.262 110 P C 0.708 178.024 177.300 0.027 0.000 1.182 110 P CA 0.940 64.061 63.100 0.033 0.000 0.761 110 P CB 0.195 31.908 31.700 0.022 0.000 0.795 111 G N 1.748 110.566 108.800 0.030 0.000 2.176 111 G HA2 -0.190 3.771 3.960 0.001 0.000 0.232 111 G HA3 -0.190 3.771 3.960 0.001 0.000 0.232 111 G C -0.053 174.863 174.900 0.027 0.000 0.986 111 G CA -0.306 44.809 45.100 0.025 0.000 0.643 111 G HN 0.541 nan 8.290 nan 0.000 0.522 112 E N -0.032 120.189 120.200 0.034 0.000 2.281 112 E HA 0.651 5.002 4.350 0.001 0.000 0.262 112 E C 0.081 176.708 176.600 0.045 0.000 0.933 112 E CA -0.716 55.705 56.400 0.036 0.000 0.809 112 E CB 1.354 31.075 29.700 0.034 0.000 1.242 112 E HN 0.565 nan 8.360 nan 0.000 0.418 113 Q N -0.291 119.535 119.800 0.044 0.000 2.501 113 Q HA 0.845 5.186 4.340 0.001 0.000 0.288 113 Q C -1.735 174.297 176.000 0.053 0.000 1.051 113 Q CA -1.201 54.634 55.803 0.054 0.000 0.788 113 Q CB 2.165 30.932 28.738 0.049 0.000 1.469 113 Q HN 0.472 nan 8.270 nan 0.000 0.416 114 A N 0.578 123.436 122.820 0.064 0.000 2.587 114 A HA 0.788 5.109 4.320 0.001 0.000 0.293 114 A C -1.200 176.426 177.584 0.070 0.000 1.087 114 A CA -0.654 51.421 52.037 0.063 0.000 0.692 114 A CB 2.355 21.396 19.000 0.070 0.000 1.291 114 A HN 0.616 nan 8.150 nan 0.000 0.407 115 T N 1.609 116.201 114.554 0.063 0.000 2.809 115 T HA 0.540 4.891 4.350 0.001 0.000 0.284 115 T C -0.959 173.783 174.700 0.070 0.000 0.992 115 T CA -0.174 61.965 62.100 0.064 0.000 0.957 115 T CB 0.906 69.802 68.868 0.046 0.000 0.942 115 T HN 0.716 nan 8.240 nan 0.000 0.439 116 L N 3.270 124.547 121.223 0.090 0.000 2.329 116 L HA 0.709 5.050 4.340 0.001 0.000 0.279 116 L C -0.223 176.692 176.870 0.074 0.000 1.014 116 L CA -0.610 54.294 54.840 0.105 0.000 0.814 116 L CB 1.336 43.494 42.059 0.166 0.000 1.257 116 L HN 0.532 nan 8.230 nan 0.000 0.424 117 R N 4.341 124.884 120.500 0.071 0.000 2.562 117 R HA 0.688 5.029 4.340 0.001 0.000 0.298 117 R C -1.721 174.656 176.300 0.128 0.000 0.961 117 R CA -0.573 55.540 56.100 0.022 0.000 0.881 117 R CB 1.204 31.509 30.300 0.008 0.000 1.159 117 R HN 0.680 nan 8.270 nan 0.000 0.450 118 F N 0.386 120.313 119.950 -0.039 0.000 2.613 118 F HA 0.481 5.009 4.527 0.001 0.000 0.310 118 F C -1.134 174.620 175.800 -0.077 0.000 1.085 118 F CA -1.305 56.662 58.000 -0.054 0.000 0.945 118 F CB 1.193 40.099 39.000 -0.156 0.000 1.298 118 F HN 0.276 nan 8.300 nan 0.000 0.455 119 K N 2.008 122.417 120.400 0.015 0.000 2.339 119 K HA 0.635 4.956 4.320 0.001 0.000 0.286 119 K C -0.350 176.151 176.600 -0.164 0.000 1.050 119 K CA -0.321 55.714 56.287 -0.420 0.000 0.956 119 K CB 1.029 33.240 32.500 -0.483 0.000 0.990 119 K HN 0.919 nan 8.250 nan 0.000 0.475 120 A N 4.801 127.441 122.820 -0.300 0.000 3.015 120 A HA 0.090 4.411 4.320 0.001 0.000 0.293 120 A C -0.001 177.499 177.584 -0.140 0.000 1.572 120 A CA -0.531 51.419 52.037 -0.144 0.000 1.274 120 A CB -0.299 18.604 19.000 -0.162 0.000 1.156 120 A HN 0.884 nan 8.150 nan 0.000 0.562 121 D N 0.241 120.569 120.400 -0.121 0.000 2.339 121 D HA 0.023 4.664 4.640 0.001 0.000 0.217 121 D C 0.421 176.709 176.300 -0.019 0.000 1.050 121 D CA 0.301 54.249 54.000 -0.086 0.000 0.856 121 D CB 0.138 40.884 40.800 -0.089 0.000 0.922 121 D HN 0.475 nan 8.370 nan 0.000 0.518 122 R N 0.396 120.896 120.500 -0.000 0.000 2.513 122 R HA 0.460 4.800 4.340 0.001 0.000 0.301 122 R C -0.378 176.054 176.300 0.221 0.000 0.968 122 R CA -0.627 55.538 56.100 0.108 0.000 0.872 122 R CB 1.966 32.361 30.300 0.158 0.000 1.177 122 R HN 0.073 nan 8.270 nan 0.000 0.444 123 S N 1.138 116.957 115.700 0.198 0.000 2.601 123 S HA 0.845 5.315 4.470 0.001 0.000 0.271 123 S C 0.442 175.068 174.600 0.044 0.000 1.305 123 S CA 0.127 58.449 58.200 0.203 0.000 1.022 123 S CB 1.678 64.998 63.200 0.198 0.000 0.940 123 S HN 0.910 nan 8.310 nan 0.000 0.525 124 G N 0.877 109.540 108.800 -0.228 0.000 2.369 124 G HA2 0.335 4.295 3.960 0.001 0.000 0.307 124 G HA3 0.335 4.295 3.960 0.001 0.000 0.307 124 G C -0.607 173.787 174.900 -0.844 0.000 1.327 124 G CA -0.408 43.993 45.100 -1.165 0.000 0.963 124 G HN 1.486 nan 8.290 nan 0.000 0.590 125 T N -1.354 112.615 114.554 -0.975 0.000 2.806 125 T HA 0.726 5.077 4.350 0.001 0.000 0.290 125 T C -0.695 173.689 174.700 -0.526 0.000 0.966 125 T CA -0.337 61.494 62.100 -0.448 0.000 1.060 125 T CB 0.939 69.636 68.868 -0.284 0.000 0.927 125 T HN 0.634 nan 8.240 nan 0.000 0.485 126 F N 1.373 121.282 119.950 -0.068 0.000 2.540 126 F HA 0.510 5.037 4.527 0.001 0.000 0.317 126 F C 0.078 175.852 175.800 -0.044 0.000 1.104 126 F CA -1.362 56.635 58.000 -0.005 0.000 0.913 126 F CB 1.935 40.977 39.000 0.071 0.000 1.170 126 F HN 0.363 nan 8.300 nan 0.000 0.450 127 V N 3.398 123.336 119.914 0.041 0.000 2.740 127 V HA 0.052 4.173 4.120 0.001 0.000 0.303 127 V C -0.646 175.269 176.094 -0.297 0.000 1.054 127 V CA -0.102 62.053 62.300 -0.241 0.000 1.106 127 V CB 0.313 31.925 31.823 -0.352 0.000 0.957 127 V HN 0.633 nan 8.190 nan 0.000 0.486 128 Y N 3.410 123.513 120.300 -0.330 0.000 2.485 128 Y HA 0.874 5.424 4.550 0.001 0.000 0.345 128 Y C -0.500 175.206 175.900 -0.323 0.000 0.998 128 Y CA -1.428 56.342 58.100 -0.550 0.000 1.059 128 Y CB 1.424 39.268 38.460 -1.027 0.000 1.234 128 Y HN 0.859 nan 8.280 nan 0.000 0.461 129 H N 0.087 119.103 119.070 -0.090 0.000 3.014 129 H HA 0.499 5.056 4.556 0.001 0.000 0.337 129 H C -1.490 173.972 175.328 0.223 0.000 1.320 129 H CA -1.531 54.584 56.048 0.112 0.000 1.128 129 H CB 0.760 30.531 29.762 0.015 0.000 1.862 129 H HN 1.112 nan 8.280 nan 0.000 0.536 130 C N 1.629 121.203 119.300 0.456 0.000 2.652 130 C HA 0.744 5.205 4.460 0.001 0.000 0.412 130 C C 0.770 175.947 174.990 0.312 0.000 1.294 130 C CA 0.685 59.891 59.018 0.313 0.000 2.127 130 C CB -1.039 26.847 27.740 0.243 0.000 2.691 130 C HN 0.946 nan 8.230 nan 0.000 0.615 131 A N 6.662 129.578 122.820 0.160 0.000 3.422 131 A HA 0.506 4.827 4.320 0.001 0.000 0.271 131 A C -2.879 174.715 177.584 0.017 0.000 1.104 131 A CA -0.659 51.456 52.037 0.131 0.000 0.899 131 A CB 0.204 19.287 19.000 0.139 0.000 1.309 131 A HN 0.737 nan 8.150 nan 0.000 0.580 132 P HA 0.327 nan 4.420 nan 0.000 0.286 132 P C -0.090 177.150 177.300 -0.100 0.000 1.269 132 P CA -0.136 62.875 63.100 -0.149 0.000 0.787 132 P CB 0.876 32.359 31.700 -0.361 0.000 0.920 133 E N 2.915 123.085 120.200 -0.051 0.000 2.966 133 E HA 0.073 4.424 4.350 0.001 0.000 0.254 133 E C 1.363 177.949 176.600 -0.022 0.000 0.923 133 E CA 1.759 58.146 56.400 -0.022 0.000 0.960 133 E CB -0.963 28.727 29.700 -0.016 0.000 0.901 133 E HN 0.799 nan 8.360 nan 0.000 0.525 134 G N 4.385 113.190 108.800 0.008 0.000 2.184 134 G HA2 -0.257 3.704 3.960 0.001 0.000 0.264 134 G HA3 -0.257 3.704 3.960 0.001 0.000 0.264 134 G C 0.567 175.507 174.900 0.066 0.000 0.975 134 G CA 0.580 45.698 45.100 0.031 0.000 0.642 134 G HN 0.482 nan 8.290 nan 0.000 0.536 135 M N 0.164 119.791 119.600 0.045 0.000 2.410 135 M HA 0.276 4.757 4.480 0.001 0.000 0.376 135 M C 2.030 178.412 176.300 0.136 0.000 1.051 135 M CA 0.095 55.473 55.300 0.130 0.000 0.949 135 M CB 0.272 32.878 32.600 0.011 0.000 1.577 135 M HN 0.057 nan 8.290 nan 0.000 0.560 136 V N 1.982 121.951 119.914 0.091 0.000 2.231 136 V HA -0.189 3.932 4.120 0.001 0.000 0.248 136 V C -0.416 175.777 176.094 0.166 0.000 1.054 136 V CA 2.281 64.646 62.300 0.109 0.000 1.015 136 V CB -1.903 29.985 31.823 0.107 0.000 0.638 136 V HN 0.233 nan 8.190 nan 0.000 0.444 137 P HA -0.176 nan 4.420 nan 0.000 0.216 137 P C 1.380 178.831 177.300 0.253 0.000 1.153 137 P CA 1.512 64.700 63.100 0.147 0.000 0.848 137 P CB -0.186 31.569 31.700 0.092 0.000 0.787 138 W N 0.722 122.112 121.300 0.150 0.000 2.335 138 W HA -0.183 4.478 4.660 0.001 0.000 0.311 138 W C 2.342 178.987 176.519 0.210 0.000 1.213 138 W CA 1.674 59.136 57.345 0.195 0.000 1.274 138 W CB -1.402 28.242 29.460 0.307 0.000 1.148 138 W HN 0.124 nan 8.180 nan 0.000 0.498 139 H N -1.295 117.751 119.070 -0.041 0.000 2.357 139 H HA -0.138 4.419 4.556 0.001 0.000 0.301 139 H C 2.190 177.472 175.328 -0.077 0.000 1.082 139 H CA 1.906 57.834 56.048 -0.200 0.000 1.342 139 H CB -0.363 29.355 29.762 -0.073 0.000 1.389 139 H HN 0.016 nan 8.280 nan 0.000 0.511 140 V N 1.231 121.237 119.914 0.153 0.000 2.307 140 V HA -0.207 3.914 4.120 0.001 0.000 0.245 140 V C 2.814 178.996 176.094 0.146 0.000 1.045 140 V CA 1.685 64.055 62.300 0.116 0.000 1.024 140 V CB -0.486 31.343 31.823 0.010 0.000 0.651 140 V HN 0.397 nan 8.190 nan 0.000 0.449 141 V N -2.528 117.485 119.914 0.165 0.000 2.970 141 V HA -0.048 4.072 4.120 0.001 0.000 0.260 141 V C 1.959 178.164 176.094 0.187 0.000 1.100 141 V CA 1.886 64.335 62.300 0.248 0.000 1.122 141 V CB -0.381 31.649 31.823 0.344 0.000 0.721 141 V HN 0.451 nan 8.190 nan 0.000 0.483 142 S N 0.574 116.294 115.700 0.033 0.000 2.562 142 S HA 0.415 4.886 4.470 0.001 0.000 0.221 142 S C 1.541 176.044 174.600 -0.162 0.000 0.975 142 S CA 0.936 59.074 58.200 -0.105 0.000 0.918 142 S CB 0.344 63.332 63.200 -0.352 0.000 0.772 142 S HN 1.279 nan 8.310 nan 0.000 0.531 143 G N 0.656 109.405 108.800 -0.085 0.000 2.273 143 G HA2 -0.133 3.828 3.960 0.001 0.000 0.162 143 G HA3 -0.133 3.828 3.960 0.001 0.000 0.162 143 G C 0.011 174.893 174.900 -0.029 0.000 1.006 143 G CA -0.698 44.275 45.100 -0.211 0.000 0.704 143 G HN 0.385 nan 8.290 nan 0.000 0.487 144 L N 3.202 124.431 121.223 0.011 0.000 2.391 144 L HA 0.533 4.874 4.340 0.001 0.000 0.249 144 L C 0.717 177.823 176.870 0.394 0.000 1.308 144 L CA 0.502 55.366 54.840 0.039 0.000 1.209 144 L CB 0.046 41.987 42.059 -0.198 0.000 1.401 144 L HN 0.459 nan 8.230 nan 0.000 0.416 145 S N -0.058 115.895 115.700 0.421 0.000 2.565 145 S HA 0.949 5.420 4.470 0.001 0.000 0.269 145 S C -0.511 173.974 174.600 -0.192 0.000 1.153 145 S CA -0.245 58.023 58.200 0.113 0.000 0.835 145 S CB 2.440 65.649 63.200 0.015 0.000 1.122 145 S HN 0.374 nan 8.310 nan 0.000 0.462 146 G N 0.034 108.267 108.800 -0.945 0.000 2.634 146 G HA2 0.656 4.617 3.960 0.001 0.000 0.309 146 G HA3 0.656 4.617 3.960 0.001 0.000 0.309 146 G C -1.587 172.739 174.900 -0.957 0.000 1.299 146 G CA -0.550 43.980 45.100 -0.950 0.000 0.798 146 G HN 0.898 nan 8.290 nan 0.000 0.490 147 T N 0.381 114.693 114.554 -0.403 0.000 2.841 147 T HA 0.542 4.893 4.350 0.001 0.000 0.283 147 T C -1.003 173.808 174.700 0.185 0.000 1.000 147 T CA -0.277 61.766 62.100 -0.096 0.000 0.977 147 T CB 1.720 70.549 68.868 -0.065 0.000 0.979 147 T HN 0.624 nan 8.240 nan 0.000 0.446 148 L N 3.895 125.286 121.223 0.280 0.000 2.272 148 L HA 0.694 5.035 4.340 0.001 0.000 0.289 148 L C -0.473 176.518 176.870 0.201 0.000 1.032 148 L CA -0.520 54.479 54.840 0.264 0.000 0.810 148 L CB 0.977 43.272 42.059 0.393 0.000 1.205 148 L HN 0.741 nan 8.230 nan 0.000 0.422 149 M N 5.976 125.629 119.600 0.088 0.000 2.129 149 M HA 0.499 4.980 4.480 0.001 0.000 0.348 149 M C -1.492 174.848 176.300 0.066 0.000 1.116 149 M CA -0.575 54.764 55.300 0.064 0.000 1.022 149 M CB 1.094 33.684 32.600 -0.017 0.000 1.599 149 M HN 0.442 nan 8.290 nan 0.000 0.449 150 V N 7.178 127.185 119.914 0.154 0.000 2.294 150 V HA 0.336 4.457 4.120 0.001 0.000 0.272 150 V C -0.036 176.157 176.094 0.165 0.000 1.027 150 V CA -0.616 61.758 62.300 0.123 0.000 0.823 150 V CB 0.723 32.656 31.823 0.183 0.000 1.030 150 V HN 0.830 nan 8.190 nan 0.000 0.457 151 L N 7.113 128.350 121.223 0.024 0.000 2.395 151 L HA 0.401 4.742 4.340 0.001 0.000 0.269 151 L C -2.130 174.820 176.870 0.134 0.000 1.133 151 L CA -1.677 53.191 54.840 0.047 0.000 0.812 151 L CB 1.216 43.186 42.059 -0.147 0.000 1.125 151 L HN 0.371 nan 8.230 nan 0.000 0.452 152 P HA 0.095 nan 4.420 nan 0.000 0.269 152 P C 0.047 177.451 177.300 0.174 0.000 1.209 152 P CA -0.262 62.909 63.100 0.119 0.000 0.776 152 P CB 0.502 32.231 31.700 0.050 0.000 0.876 153 R N 1.428 122.004 120.500 0.126 0.000 2.159 153 R HA -0.172 4.169 4.340 0.001 0.000 0.237 153 R C 0.736 177.035 176.300 -0.001 0.000 1.131 153 R CA 1.531 57.659 56.100 0.046 0.000 0.982 153 R CB -0.445 29.850 30.300 -0.009 0.000 0.868 153 R HN 0.536 nan 8.270 nan 0.000 0.453 154 D N -0.585 119.823 120.400 0.015 0.000 2.342 154 D HA 0.149 4.789 4.640 0.001 0.000 0.221 154 D C 0.392 176.688 176.300 -0.006 0.000 1.101 154 D CA 0.604 54.599 54.000 -0.008 0.000 0.837 154 D CB 0.421 41.214 40.800 -0.011 0.000 0.938 154 D HN 0.341 nan 8.370 nan 0.000 0.508 155 G N -0.009 108.799 108.800 0.014 0.000 2.741 155 G HA2 -0.243 3.718 3.960 0.001 0.000 0.222 155 G HA3 -0.243 3.718 3.960 0.001 0.000 0.222 155 G C -0.396 174.441 174.900 -0.103 0.000 1.364 155 G CA -0.446 44.637 45.100 -0.029 0.000 0.866 155 G HN 0.228 nan 8.290 nan 0.000 0.555 156 L N 0.529 121.650 121.223 -0.171 0.000 2.397 156 L HA 0.487 4.827 4.340 0.001 0.000 0.271 156 L C 0.572 177.399 176.870 -0.071 0.000 1.148 156 L CA -0.333 54.365 54.840 -0.236 0.000 0.825 156 L CB 0.767 42.636 42.059 -0.317 0.000 1.117 156 L HN 0.437 nan 8.230 nan 0.000 0.456 157 K N 1.635 122.032 120.400 -0.005 0.000 2.375 157 K HA 0.330 4.651 4.320 0.001 0.000 0.249 157 K C -0.952 175.590 176.600 -0.096 0.000 0.942 157 K CA -0.861 55.405 56.287 -0.035 0.000 0.806 157 K CB 2.295 34.780 32.500 -0.025 0.000 1.227 157 K HN 0.585 nan 8.250 nan 0.000 0.430 158 D N 1.108 121.303 120.400 -0.341 0.000 2.414 158 D HA 0.134 4.775 4.640 0.001 0.000 0.251 158 D C -1.731 174.323 176.300 -0.410 0.000 1.252 158 D CA -1.498 52.066 54.000 -0.727 0.000 0.999 158 D CB 0.160 40.292 40.800 -1.114 0.000 1.093 158 D HN 0.081 nan 8.370 nan 0.000 0.515 159 P HA -0.068 nan 4.420 nan 0.000 0.222 159 P C 0.790 178.035 177.300 -0.092 0.000 1.147 159 P CA 1.247 64.250 63.100 -0.161 0.000 0.790 159 P CB 0.153 31.804 31.700 -0.081 0.000 0.780 160 Q N -1.511 118.224 119.800 -0.108 0.000 2.360 160 Q HA 0.317 4.657 4.340 0.001 0.000 0.202 160 Q C 1.321 177.286 176.000 -0.057 0.000 0.915 160 Q CA 0.744 56.513 55.803 -0.056 0.000 0.943 160 Q CB -0.566 28.152 28.738 -0.033 0.000 1.064 160 Q HN 0.213 nan 8.270 nan 0.000 0.511 161 G N 0.331 109.082 108.800 -0.082 0.000 2.141 161 G HA2 -0.300 3.661 3.960 0.001 0.000 0.242 161 G HA3 -0.300 3.661 3.960 0.001 0.000 0.242 161 G C -0.230 174.631 174.900 -0.066 0.000 0.982 161 G CA -0.112 44.952 45.100 -0.060 0.000 0.662 161 G HN 0.254 nan 8.290 nan 0.000 0.527 162 K N 1.754 122.099 120.400 -0.091 0.000 2.298 162 K HA 0.417 4.738 4.320 0.001 0.000 0.280 162 K C -2.075 174.473 176.600 -0.087 0.000 1.032 162 K CA -1.480 54.761 56.287 -0.076 0.000 0.958 162 K CB 1.081 33.542 32.500 -0.067 0.000 0.978 162 K HN 0.109 nan 8.250 nan 0.000 0.472 163 P HA 0.031 nan 4.420 nan 0.000 0.271 163 P C -0.897 176.388 177.300 -0.024 0.000 1.216 163 P CA 0.208 63.284 63.100 -0.040 0.000 0.771 163 P CB 0.569 32.251 31.700 -0.029 0.000 0.864 164 L N 3.626 124.843 121.223 -0.009 0.000 2.356 164 L HA 0.446 4.786 4.340 0.001 0.000 0.277 164 L C 0.441 177.365 176.870 0.090 0.000 0.996 164 L CA -0.577 54.290 54.840 0.045 0.000 0.822 164 L CB 1.571 43.653 42.059 0.037 0.000 1.256 164 L HN 0.519 nan 8.230 nan 0.000 0.413 165 H N 3.387 122.454 119.070 -0.005 0.000 2.572 165 H HA 0.435 4.991 4.556 0.001 0.000 0.359 165 H C -1.605 173.721 175.328 -0.003 0.000 1.134 165 H CA -0.501 55.493 56.048 -0.090 0.000 1.187 165 H CB 2.175 31.868 29.762 -0.114 0.000 1.597 165 H HN 0.558 nan 8.280 nan 0.000 0.524 166 Y N 1.749 121.760 120.300 -0.482 0.000 2.509 166 Y HA 0.336 4.887 4.550 0.001 0.000 0.341 166 Y C 0.268 175.930 175.900 -0.396 0.000 1.038 166 Y CA -1.017 56.909 58.100 -0.291 0.000 1.089 166 Y CB 1.013 39.373 38.460 -0.168 0.000 1.241 166 Y HN 0.392 nan 8.280 nan 0.000 0.468 167 D N 0.703 121.112 120.400 0.014 0.000 2.240 167 D HA 0.042 4.683 4.640 0.001 0.000 0.206 167 D C 0.083 176.389 176.300 0.009 0.000 0.963 167 D CA 0.900 54.900 54.000 0.000 0.000 0.863 167 D CB 0.482 41.317 40.800 0.059 0.000 0.973 167 D HN 0.595 nan 8.370 nan 0.000 0.501 168 R N 0.057 120.596 120.500 0.065 0.000 2.584 168 R HA 0.545 4.886 4.340 0.001 0.000 0.276 168 R C -1.811 174.404 176.300 -0.142 0.000 1.046 168 R CA -0.497 55.560 56.100 -0.073 0.000 0.906 168 R CB 1.889 32.036 30.300 -0.254 0.000 1.215 168 R HN -0.088 nan 8.270 nan 0.000 0.449 169 A N 3.520 126.234 122.820 -0.177 0.000 2.301 169 A HA 0.604 4.925 4.320 0.001 0.000 0.312 169 A C -1.584 175.818 177.584 -0.302 0.000 1.182 169 A CA -0.302 51.569 52.037 -0.275 0.000 0.826 169 A CB 0.524 19.414 19.000 -0.183 0.000 1.134 169 A HN 0.597 nan 8.150 nan 0.000 0.501 170 Y N 0.055 120.313 120.300 -0.069 0.000 2.429 170 Y HA 0.596 5.146 4.550 0.001 0.000 0.342 170 Y C 0.677 176.529 175.900 -0.080 0.000 1.004 170 Y CA -0.474 57.593 58.100 -0.055 0.000 1.075 170 Y CB 2.484 40.906 38.460 -0.063 0.000 1.214 170 Y HN 0.584 nan 8.280 nan 0.000 0.455 171 T N 4.504 119.132 114.554 0.124 0.000 2.786 171 T HA 0.697 5.048 4.350 0.001 0.000 0.283 171 T C -1.110 173.565 174.700 -0.042 0.000 0.992 171 T CA -0.388 61.722 62.100 0.017 0.000 0.954 171 T CB -0.190 68.685 68.868 0.012 0.000 0.934 171 T HN 0.392 nan 8.240 nan 0.000 0.440 172 I N 4.392 124.871 120.570 -0.152 0.000 2.406 172 I HA 0.561 4.732 4.170 0.001 0.000 0.290 172 I C 0.706 176.574 176.117 -0.416 0.000 0.999 172 I CA -0.374 60.734 61.300 -0.319 0.000 1.124 172 I CB 2.035 39.711 38.000 -0.540 0.000 1.289 172 I HN 0.722 nan 8.210 nan 0.000 0.441 173 G N 4.232 112.880 108.800 -0.253 0.000 2.368 173 G HA2 0.534 4.495 3.960 0.001 0.000 0.320 173 G HA3 0.534 4.495 3.960 0.001 0.000 0.320 173 G C -0.989 173.751 174.900 -0.265 0.000 1.158 173 G CA -0.400 44.544 45.100 -0.260 0.000 0.912 173 G HN 0.584 nan 8.290 nan 0.000 0.456 174 E N 1.808 121.734 120.200 -0.457 0.000 2.156 174 E HA 0.516 4.867 4.350 0.001 0.000 0.279 174 E C -1.260 175.080 176.600 -0.433 0.000 0.965 174 E CA -0.660 55.659 56.400 -0.136 0.000 0.789 174 E CB 0.903 30.676 29.700 0.123 0.000 1.098 174 E HN 0.264 nan 8.360 nan 0.000 0.397 175 F N 3.988 123.986 119.950 0.080 0.000 2.445 175 F HA 0.169 4.697 4.527 0.001 0.000 0.348 175 F C -0.248 175.562 175.800 0.016 0.000 1.125 175 F CA -1.156 56.866 58.000 0.038 0.000 0.983 175 F CB 1.205 40.214 39.000 0.015 0.000 1.198 175 F HN 0.343 nan 8.300 nan 0.000 0.436 176 D N 4.841 125.315 120.400 0.123 0.000 2.343 176 D HA 0.257 4.897 4.640 0.001 0.000 0.255 176 D C -0.477 175.788 176.300 -0.058 0.000 1.187 176 D CA 0.030 54.028 54.000 -0.003 0.000 0.875 176 D CB 1.354 42.159 40.800 0.009 0.000 1.136 176 D HN 0.398 nan 8.370 nan 0.000 0.469 177 L N 1.820 122.906 121.223 -0.227 0.000 2.334 177 L HA 0.340 4.681 4.340 0.001 0.000 0.273 177 L C -0.752 175.890 176.870 -0.380 0.000 1.013 177 L CA -1.195 53.566 54.840 -0.130 0.000 0.816 177 L CB 1.274 43.309 42.059 -0.040 0.000 1.278 177 L HN 0.355 nan 8.230 nan 0.000 0.431 178 Y N 2.780 123.161 120.300 0.135 0.000 2.747 178 Y HA 0.363 4.914 4.550 0.001 0.000 0.362 178 Y C -0.147 175.851 175.900 0.163 0.000 1.026 178 Y CA -0.808 57.378 58.100 0.144 0.000 1.135 178 Y CB 0.425 38.960 38.460 0.125 0.000 1.175 178 Y HN 0.253 nan 8.280 nan 0.000 0.643 179 I N 3.839 124.554 120.570 0.242 0.000 2.352 179 I HA 0.256 4.427 4.170 0.001 0.000 0.290 179 I C -2.332 174.010 176.117 0.376 0.000 1.036 179 I CA -2.997 58.452 61.300 0.248 0.000 1.336 179 I CB 0.392 38.407 38.000 0.025 0.000 1.407 179 I HN 0.197 nan 8.210 nan 0.000 0.497 180 P HA 0.215 nan 4.420 nan 0.000 0.269 180 P C -0.500 176.962 177.300 0.270 0.000 1.215 180 P CA -0.210 63.063 63.100 0.289 0.000 0.780 180 P CB 0.800 32.682 31.700 0.304 0.000 0.898 181 K N 0.673 121.152 120.400 0.133 0.000 2.221 181 K HA 0.649 4.970 4.320 0.001 0.000 0.243 181 K C 0.481 177.081 176.600 -0.000 0.000 0.968 181 K CA -0.882 55.409 56.287 0.006 0.000 0.846 181 K CB 1.695 34.126 32.500 -0.116 0.000 1.141 181 K HN 0.519 nan 8.250 nan 0.000 0.434 182 G N 0.716 109.495 108.800 -0.036 0.000 2.557 182 G HA2 0.190 4.151 3.960 0.001 0.000 0.292 182 G HA3 0.190 4.151 3.960 0.001 0.000 0.292 182 G C -1.581 173.298 174.900 -0.035 0.000 1.237 182 G CA -1.197 43.885 45.100 -0.029 0.000 0.978 182 G HN 0.339 nan 8.290 nan 0.000 0.498 183 P HA -0.104 nan 4.420 nan 0.000 0.219 183 P C 0.875 178.154 177.300 -0.035 0.000 1.146 183 P CA 1.441 64.526 63.100 -0.026 0.000 0.808 183 P CB 0.062 31.751 31.700 -0.018 0.000 0.779 184 D N -1.320 119.055 120.400 -0.041 0.000 2.363 184 D HA 0.048 4.689 4.640 0.001 0.000 0.226 184 D C 1.500 177.760 176.300 -0.066 0.000 1.020 184 D CA 0.797 54.769 54.000 -0.046 0.000 0.892 184 D CB -1.047 39.729 40.800 -0.041 0.000 0.900 184 D HN 0.272 nan 8.370 nan 0.000 0.531 185 G N -0.224 108.525 108.800 -0.085 0.000 2.179 185 G HA2 -0.304 3.657 3.960 0.001 0.000 0.260 185 G HA3 -0.304 3.657 3.960 0.001 0.000 0.260 185 G C 0.174 174.952 174.900 -0.203 0.000 0.977 185 G CA 0.227 45.250 45.100 -0.128 0.000 0.641 185 G HN 0.463 nan 8.290 nan 0.000 0.533 186 K N -0.212 120.091 120.400 -0.163 0.000 2.118 186 K HA 0.481 4.801 4.320 0.001 0.000 0.267 186 K C -0.153 176.342 176.600 -0.175 0.000 0.991 186 K CA -0.856 55.324 56.287 -0.177 0.000 0.916 186 K CB 0.874 33.329 32.500 -0.075 0.000 1.041 186 K HN 0.116 nan 8.250 nan 0.000 0.455 187 Y N 1.949 122.251 120.300 0.003 0.000 2.620 187 Y HA -0.045 4.506 4.550 0.001 0.000 0.330 187 Y C 0.827 176.695 175.900 -0.055 0.000 1.186 187 Y CA 0.453 58.557 58.100 0.008 0.000 1.467 187 Y CB 0.156 38.646 38.460 0.050 0.000 1.262 187 Y HN 0.271 nan 8.280 nan 0.000 0.550 188 K N 2.418 122.860 120.400 0.070 0.000 2.295 188 K HA 0.073 4.394 4.320 0.001 0.000 0.270 188 K C -0.519 175.906 176.600 -0.292 0.000 1.011 188 K CA -0.342 55.821 56.287 -0.207 0.000 0.953 188 K CB 0.439 32.689 32.500 -0.417 0.000 0.956 188 K HN 0.560 nan 8.250 nan 0.000 0.477 189 D N 2.326 122.509 120.400 -0.362 0.000 2.425 189 D HA 0.162 4.803 4.640 0.001 0.000 0.240 189 D C -1.299 174.817 176.300 -0.307 0.000 1.080 189 D CA -0.457 53.405 54.000 -0.230 0.000 0.836 189 D CB 0.597 41.340 40.800 -0.094 0.000 1.125 189 D HN 0.272 nan 8.370 nan 0.000 0.525 190 Y N 1.148 121.477 120.300 0.049 0.000 2.334 190 Y HA 0.418 4.969 4.550 0.001 0.000 0.328 190 Y C 1.367 177.292 175.900 0.041 0.000 1.130 190 Y CA -0.745 57.386 58.100 0.050 0.000 1.163 190 Y CB 1.984 40.485 38.460 0.069 0.000 1.207 190 Y HN 0.481 nan 8.280 nan 0.000 0.471 191 A N 1.515 124.451 122.820 0.192 0.000 1.929 191 A HA 0.020 4.341 4.320 0.001 0.000 0.216 191 A C 1.022 178.676 177.584 0.117 0.000 1.176 191 A CA 1.628 53.736 52.037 0.118 0.000 0.628 191 A CB -0.557 18.495 19.000 0.086 0.000 0.816 191 A HN 0.715 nan 8.150 nan 0.000 0.444 192 T N -4.878 109.762 114.554 0.143 0.000 2.916 192 T HA 0.487 4.837 4.350 0.001 0.000 0.292 192 T C 0.679 175.445 174.700 0.110 0.000 1.064 192 T CA -0.182 61.981 62.100 0.104 0.000 1.011 192 T CB 1.140 70.056 68.868 0.080 0.000 1.152 192 T HN 0.158 nan 8.240 nan 0.000 0.510 193 L N 2.002 123.282 121.223 0.094 0.000 2.012 193 L HA 0.148 4.489 4.340 0.001 0.000 0.210 193 L C 2.755 179.749 176.870 0.206 0.000 1.073 193 L CA 2.659 57.576 54.840 0.130 0.000 0.748 193 L CB -1.381 40.722 42.059 0.073 0.000 0.891 193 L HN 0.950 nan 8.230 nan 0.000 0.431 194 A N -1.095 121.819 122.820 0.156 0.000 2.019 194 A HA -0.216 4.105 4.320 0.001 0.000 0.219 194 A C 2.159 179.754 177.584 0.018 0.000 1.164 194 A CA 1.669 53.778 52.037 0.120 0.000 0.644 194 A CB -0.635 18.407 19.000 0.071 0.000 0.805 194 A HN 0.632 nan 8.150 nan 0.000 0.449 195 E N 0.107 120.301 120.200 -0.009 0.000 2.204 195 E HA -0.129 4.222 4.350 0.001 0.000 0.194 195 E C 2.119 178.457 176.600 -0.437 0.000 0.989 195 E CA 1.192 57.552 56.400 -0.068 0.000 0.824 195 E CB -0.085 29.678 29.700 0.105 0.000 0.756 195 E HN 0.810 nan 8.360 nan 0.000 0.477 196 S N -0.419 114.905 115.700 -0.626 0.000 2.527 196 S HA -0.105 4.365 4.470 0.001 0.000 0.222 196 S C 1.758 176.071 174.600 -0.478 0.000 0.985 196 S CA -0.043 57.520 58.200 -1.061 0.000 0.921 196 S CB -0.208 62.644 63.200 -0.579 0.000 0.772 196 S HN 0.347 nan 8.310 nan 0.000 0.529 197 Y N 3.073 123.056 120.300 -0.528 0.000 2.036 197 Y HA 0.060 4.611 4.550 0.002 0.000 0.273 197 Y C 2.501 178.038 175.900 -0.604 0.000 1.135 197 Y CA 1.518 59.097 58.100 -0.868 0.000 1.106 197 Y CB -1.200 36.658 38.460 -1.003 0.000 0.976 197 Y HN 0.241 nan 8.280 nan 0.000 0.483 198 G N -0.288 108.098 108.800 -0.690 0.000 2.442 198 G HA2 -0.269 3.692 3.960 0.001 0.000 0.219 198 G HA3 -0.269 3.692 3.960 0.001 0.000 0.219 198 G C 1.314 175.977 174.900 -0.395 0.000 1.141 198 G CA 1.182 45.907 45.100 -0.624 0.000 0.763 198 G HN 0.450 nan 8.290 nan 0.000 0.554 199 D N 0.129 120.379 120.400 -0.250 0.000 2.144 199 D HA -0.051 4.589 4.640 0.001 0.000 0.199 199 D C 2.715 178.967 176.300 -0.080 0.000 0.984 199 D CA 1.355 55.300 54.000 -0.091 0.000 0.834 199 D CB -0.462 40.383 40.800 0.074 0.000 0.955 199 D HN 0.233 nan 8.370 nan 0.000 0.465 200 T N 0.302 114.765 114.554 -0.152 0.000 2.812 200 T HA -0.058 4.293 4.350 0.001 0.000 0.264 200 T C 2.266 176.895 174.700 -0.118 0.000 1.042 200 T CA 0.528 62.601 62.100 -0.046 0.000 1.140 200 T CB -0.250 68.631 68.868 0.022 0.000 0.870 200 T HN -0.039 nan 8.240 nan 0.000 0.445 201 V N 1.733 121.455 119.914 -0.320 0.000 2.332 201 V HA -0.253 3.868 4.120 0.001 0.000 0.248 201 V C 2.655 178.635 176.094 -0.190 0.000 1.055 201 V CA 1.872 63.991 62.300 -0.302 0.000 1.038 201 V CB -0.712 30.812 31.823 -0.499 0.000 0.651 201 V HN 0.507 nan 8.190 nan 0.000 0.450 202 Q N -0.306 119.395 119.800 -0.166 0.000 2.096 202 Q HA -0.197 4.144 4.340 0.001 0.000 0.204 202 Q C 2.223 178.206 176.000 -0.029 0.000 0.982 202 Q CA 2.319 58.069 55.803 -0.089 0.000 0.850 202 Q CB -0.072 28.623 28.738 -0.072 0.000 0.901 202 Q HN 0.558 nan 8.270 nan 0.000 0.422 203 V N 0.613 120.537 119.914 0.017 0.000 2.358 203 V HA -0.278 3.843 4.120 0.001 0.000 0.246 203 V C 2.325 178.471 176.094 0.086 0.000 1.047 203 V CA 1.765 64.131 62.300 0.110 0.000 1.035 203 V CB -0.516 31.439 31.823 0.220 0.000 0.658 203 V HN 0.426 nan 8.190 nan 0.000 0.452 204 M N -0.474 119.071 119.600 -0.092 0.000 2.108 204 M HA -0.203 4.278 4.480 0.001 0.000 0.261 204 M C 2.378 178.544 176.300 -0.223 0.000 1.066 204 M CA 1.892 56.940 55.300 -0.421 0.000 1.107 204 M CB -0.439 31.912 32.600 -0.415 0.000 1.356 204 M HN 0.185 nan 8.290 nan 0.000 0.406 205 R N -0.446 119.985 120.500 -0.114 0.000 2.241 205 R HA -0.095 4.246 4.340 0.001 0.000 0.224 205 R C 2.154 178.442 176.300 -0.020 0.000 1.101 205 R CA 1.695 57.755 56.100 -0.066 0.000 0.995 205 R CB -0.669 29.596 30.300 -0.058 0.000 0.870 205 R HN 0.545 nan 8.270 nan 0.000 0.463 206 T N -1.829 112.733 114.554 0.014 0.000 3.055 206 T HA 0.059 4.410 4.350 0.001 0.000 0.265 206 T C 1.199 175.946 174.700 0.078 0.000 1.111 206 T CA 0.413 62.543 62.100 0.050 0.000 1.118 206 T CB -0.053 68.859 68.868 0.074 0.000 0.909 206 T HN 0.299 nan 8.240 nan 0.000 0.501 207 L N -0.074 121.207 121.223 0.096 0.000 4.696 207 L HA -0.137 4.204 4.340 0.001 0.000 0.425 207 L C -0.410 176.611 176.870 0.253 0.000 1.115 207 L CA 0.694 55.624 54.840 0.151 0.000 0.996 207 L CB -2.780 39.330 42.059 0.084 0.000 2.077 207 L HN 0.359 nan 8.230 nan 0.000 0.792 208 T N 0.624 115.342 114.554 0.274 0.000 2.821 208 T HA 0.506 4.857 4.350 0.001 0.000 0.307 208 T C -2.244 172.544 174.700 0.145 0.000 1.034 208 T CA -1.176 61.032 62.100 0.179 0.000 0.953 208 T CB 1.611 70.541 68.868 0.104 0.000 0.968 208 T HN -0.121 nan 8.240 nan 0.000 0.462 209 P HA 0.168 nan 4.420 nan 0.000 0.271 209 P C 0.813 177.996 177.300 -0.195 0.000 1.218 209 P CA -0.376 62.444 63.100 -0.467 0.000 0.780 209 P CB 0.706 32.130 31.700 -0.460 0.000 0.901 210 S N 0.908 116.517 115.700 -0.152 0.000 2.425 210 S HA -0.000 4.471 4.470 0.001 0.000 0.225 210 S C 0.506 174.892 174.600 -0.357 0.000 1.024 210 S CA 0.617 58.766 58.200 -0.084 0.000 0.951 210 S CB -0.553 62.735 63.200 0.146 0.000 0.796 210 S HN 0.529 nan 8.310 nan 0.000 0.498 211 H N -0.496 118.475 119.070 -0.165 0.000 3.012 211 H HA 0.570 5.127 4.556 0.001 0.000 0.367 211 H C -1.491 173.746 175.328 -0.151 0.000 1.211 211 H CA -0.926 55.034 56.048 -0.146 0.000 1.139 211 H CB 1.727 31.393 29.762 -0.160 0.000 1.838 211 H HN 0.129 nan 8.280 nan 0.000 0.550 212 I N 2.677 123.245 120.570 -0.005 0.000 2.468 212 I HA 0.243 4.414 4.170 0.001 0.000 0.285 212 I C -0.253 175.849 176.117 -0.026 0.000 1.039 212 I CA -0.944 60.346 61.300 -0.017 0.000 1.074 212 I CB 1.946 39.914 38.000 -0.053 0.000 1.228 212 I HN 0.252 nan 8.210 nan 0.000 0.436 213 V N 2.141 122.095 119.914 0.065 0.000 2.864 213 V HA 0.614 4.735 4.120 0.001 0.000 0.314 213 V C -0.832 175.433 176.094 0.285 0.000 1.073 213 V CA -0.708 61.627 62.300 0.058 0.000 0.956 213 V CB 2.190 34.040 31.823 0.045 0.000 1.023 213 V HN 0.338 nan 8.190 nan 0.000 0.435 214 F N 2.887 122.858 119.950 0.036 0.000 2.404 214 F HA 0.530 5.057 4.527 0.001 0.000 0.345 214 F C 1.097 176.939 175.800 0.070 0.000 1.110 214 F CA -0.729 57.299 58.000 0.047 0.000 1.130 214 F CB 0.302 39.306 39.000 0.006 0.000 1.129 214 F HN 0.842 nan 8.300 nan 0.000 0.500 215 N N 1.659 120.550 118.700 0.317 0.000 2.721 215 N HA -0.190 4.551 4.740 0.001 0.000 0.249 215 N C 0.951 176.489 175.510 0.047 0.000 1.072 215 N CA 1.355 54.505 53.050 0.167 0.000 0.710 215 N CB -1.272 37.279 38.487 0.108 0.000 0.993 215 N HN 1.065 nan 8.380 nan 0.000 0.547 216 G N -1.556 107.243 108.800 -0.001 0.000 2.213 216 G HA2 -0.295 3.666 3.960 0.001 0.000 0.226 216 G HA3 -0.295 3.666 3.960 0.001 0.000 0.226 216 G C -0.125 174.717 174.900 -0.096 0.000 0.992 216 G CA 0.621 45.640 45.100 -0.135 0.000 0.632 216 G HN 0.927 nan 8.290 nan 0.000 0.511 217 K N -1.030 119.345 120.400 -0.042 0.000 2.625 217 K HA 0.638 4.958 4.320 0.001 0.000 0.284 217 K C -0.548 176.025 176.600 -0.044 0.000 0.984 217 K CA -0.884 55.367 56.287 -0.061 0.000 0.865 217 K CB 1.421 33.880 32.500 -0.068 0.000 1.468 217 K HN 0.386 nan 8.250 nan 0.000 0.407 218 V N 1.794 121.675 119.914 -0.056 0.000 2.557 218 V HA 0.203 4.324 4.120 0.001 0.000 0.301 218 V C 1.437 177.490 176.094 -0.068 0.000 1.026 218 V CA 1.763 64.024 62.300 -0.065 0.000 1.137 218 V CB -0.006 31.796 31.823 -0.035 0.000 0.917 218 V HN 1.090 nan 8.190 nan 0.000 0.484 219 G N 4.030 112.771 108.800 -0.099 0.000 2.143 219 G HA2 -0.227 3.733 3.960 0.001 0.000 0.248 219 G HA3 -0.227 3.733 3.960 0.001 0.000 0.248 219 G C 0.957 175.817 174.900 -0.066 0.000 0.991 219 G CA 0.437 45.475 45.100 -0.103 0.000 0.689 219 G HN 1.381 nan 8.290 nan 0.000 0.522 220 A N -0.559 122.241 122.820 -0.032 0.000 1.940 220 A HA 0.248 4.569 4.320 0.001 0.000 0.219 220 A C 1.837 179.425 177.584 0.006 0.000 1.176 220 A CA 1.629 53.665 52.037 -0.001 0.000 0.631 220 A CB -0.145 18.873 19.000 0.030 0.000 0.814 220 A HN 1.000 nan 8.150 nan 0.000 0.446 221 L N 1.018 122.248 121.223 0.012 0.000 3.073 221 L HA 0.229 4.570 4.340 0.001 0.000 0.242 221 L C 0.240 177.086 176.870 -0.041 0.000 1.317 221 L CA -0.091 54.756 54.840 0.011 0.000 1.081 221 L CB -0.271 41.832 42.059 0.073 0.000 1.456 221 L HN 0.426 nan 8.230 nan 0.000 0.525 222 T N -4.096 110.411 114.554 -0.077 0.000 2.887 222 T HA 0.822 5.172 4.350 0.001 0.000 0.292 222 T C 0.564 175.263 174.700 -0.001 0.000 1.087 222 T CA 0.041 62.074 62.100 -0.112 0.000 1.009 222 T CB 2.685 71.374 68.868 -0.299 0.000 1.203 222 T HN 0.344 nan 8.240 nan 0.000 0.518 223 G N 1.242 110.083 108.800 0.068 0.000 2.531 223 G HA2 -0.048 3.913 3.960 0.001 0.000 0.274 223 G HA3 -0.048 3.913 3.960 0.001 0.000 0.274 223 G C 1.215 176.148 174.900 0.055 0.000 1.159 223 G CA 0.874 46.013 45.100 0.064 0.000 0.969 223 G HN 1.878 nan 8.290 nan 0.000 0.554 224 A N -0.269 122.574 122.820 0.038 0.000 2.121 224 A HA 0.104 4.425 4.320 0.001 0.000 0.218 224 A C 1.823 179.426 177.584 0.031 0.000 1.154 224 A CA 2.159 54.216 52.037 0.034 0.000 0.679 224 A CB -0.303 18.714 19.000 0.028 0.000 0.795 224 A HN 0.594 nan 8.150 nan 0.000 0.458 225 N N -0.042 118.673 118.700 0.025 0.000 2.230 225 N HA 0.254 4.995 4.740 0.001 0.000 0.202 225 N C 0.367 175.882 175.510 0.007 0.000 1.119 225 N CA 0.597 53.657 53.050 0.017 0.000 0.851 225 N CB 0.175 38.669 38.487 0.012 0.000 0.990 225 N HN 0.421 nan 8.380 nan 0.000 0.497 226 A N 1.000 123.834 122.820 0.024 0.000 2.520 226 A HA 0.183 4.504 4.320 0.001 0.000 0.235 226 A C 0.694 178.254 177.584 -0.040 0.000 1.065 226 A CA -0.113 51.941 52.037 0.029 0.000 0.764 226 A CB 0.119 19.177 19.000 0.097 0.000 1.002 226 A HN 0.269 nan 8.150 nan 0.000 0.502 227 L N 1.499 122.641 121.223 -0.135 0.000 2.483 227 L HA 0.339 4.680 4.340 0.001 0.000 0.275 227 L C 1.069 177.856 176.870 -0.138 0.000 1.220 227 L CA 0.204 54.833 54.840 -0.352 0.000 0.833 227 L CB 0.268 41.916 42.059 -0.684 0.000 1.102 227 L HN 0.924 nan 8.230 nan 0.000 0.490 228 T N -0.606 113.931 114.554 -0.030 0.000 2.906 228 T HA 0.892 5.243 4.350 0.001 0.000 0.295 228 T C -0.590 174.156 174.700 0.077 0.000 1.061 228 T CA -0.477 61.642 62.100 0.033 0.000 1.000 228 T CB 2.431 71.338 68.868 0.065 0.000 1.103 228 T HN 0.910 nan 8.240 nan 0.000 0.486 229 A N 1.433 124.215 122.820 -0.064 0.000 2.511 229 A HA 0.854 5.174 4.320 0.001 0.000 0.293 229 A C -1.610 175.890 177.584 -0.141 0.000 1.098 229 A CA -1.191 50.781 52.037 -0.108 0.000 0.643 229 A CB 1.220 20.032 19.000 -0.313 0.000 1.302 229 A HN 1.269 nan 8.150 nan 0.000 0.446 230 K N -0.219 120.134 120.400 -0.078 0.000 2.480 230 K HA 0.756 5.077 4.320 0.001 0.000 0.258 230 K C -1.014 175.612 176.600 0.043 0.000 0.990 230 K CA -0.898 55.374 56.287 -0.025 0.000 0.857 230 K CB 1.739 34.251 32.500 0.020 0.000 1.384 230 K HN 0.443 nan 8.250 nan 0.000 0.446 231 V N 1.643 121.601 119.914 0.073 0.000 2.617 231 V HA 0.147 4.268 4.120 0.001 0.000 0.304 231 V C 1.423 177.569 176.094 0.087 0.000 1.040 231 V CA 2.037 64.406 62.300 0.115 0.000 1.149 231 V CB 0.057 31.938 31.823 0.095 0.000 0.914 231 V HN 1.139 nan 8.190 nan 0.000 0.487 232 G N 3.457 112.306 108.800 0.081 0.000 2.234 232 G HA2 -0.232 3.729 3.960 0.001 0.000 0.235 232 G HA3 -0.232 3.729 3.960 0.001 0.000 0.235 232 G C 0.254 175.188 174.900 0.056 0.000 0.997 232 G CA 0.277 45.403 45.100 0.044 0.000 0.623 232 G HN 0.763 nan 8.290 nan 0.000 0.514 233 E N 1.268 121.532 120.200 0.107 0.000 2.313 233 E HA 0.519 4.870 4.350 0.001 0.000 0.276 233 E C -0.423 176.262 176.600 0.142 0.000 1.031 233 E CA -0.065 56.411 56.400 0.126 0.000 0.857 233 E CB 0.527 30.313 29.700 0.143 0.000 1.040 233 E HN 0.125 nan 8.360 nan 0.000 0.408 234 T N 3.625 118.242 114.554 0.104 0.000 2.767 234 T HA 0.348 4.698 4.350 0.001 0.000 0.284 234 T C -0.376 174.405 174.700 0.135 0.000 0.973 234 T CA -0.716 61.432 62.100 0.081 0.000 0.996 234 T CB 0.977 69.897 68.868 0.087 0.000 0.927 234 T HN 0.390 nan 8.240 nan 0.000 0.456 235 V N 2.203 122.199 119.914 0.136 0.000 2.667 235 V HA 0.809 4.930 4.120 0.001 0.000 0.308 235 V C -0.636 175.481 176.094 0.039 0.000 1.048 235 V CA -1.263 61.114 62.300 0.129 0.000 0.928 235 V CB 1.599 33.588 31.823 0.277 0.000 1.004 235 V HN 0.678 nan 8.190 nan 0.000 0.444 236 L N 4.753 125.896 121.223 -0.133 0.000 2.272 236 L HA 0.601 4.942 4.340 0.001 0.000 0.289 236 L C -0.605 176.204 176.870 -0.103 0.000 1.032 236 L CA -0.170 54.521 54.840 -0.248 0.000 0.810 236 L CB 0.960 42.532 42.059 -0.811 0.000 1.205 236 L HN 0.737 nan 8.230 nan 0.000 0.422 237 L N 7.069 128.289 121.223 -0.005 0.000 2.277 237 L HA 0.462 4.803 4.340 0.001 0.000 0.284 237 L C -0.481 176.441 176.870 0.087 0.000 1.028 237 L CA -0.369 54.487 54.840 0.026 0.000 0.835 237 L CB 0.963 43.006 42.059 -0.027 0.000 1.215 237 L HN 0.550 nan 8.230 nan 0.000 0.425 238 I N 2.561 123.157 120.570 0.043 0.000 2.342 238 I HA 0.215 4.386 4.170 0.001 0.000 0.291 238 I C -0.191 175.975 176.117 0.082 0.000 1.010 238 I CA -0.163 61.172 61.300 0.060 0.000 1.308 238 I CB 0.802 38.797 38.000 -0.007 0.000 1.400 238 I HN 0.539 nan 8.210 nan 0.000 0.488 239 H N 4.663 123.761 119.070 0.045 0.000 2.658 239 H HA 0.490 5.047 4.556 0.001 0.000 0.337 239 H C -0.684 174.605 175.328 -0.065 0.000 1.009 239 H CA -0.489 55.562 56.048 0.003 0.000 1.231 239 H CB 1.225 31.056 29.762 0.114 0.000 1.508 239 H HN 0.652 nan 8.280 nan 0.000 0.517 240 S N 4.715 120.380 115.700 -0.059 0.000 2.503 240 S HA 0.444 4.915 4.470 0.001 0.000 0.301 240 S C -0.853 173.654 174.600 -0.155 0.000 1.087 240 S CA -0.959 57.181 58.200 -0.100 0.000 1.042 240 S CB 2.280 65.368 63.200 -0.187 0.000 1.043 240 S HN 0.638 nan 8.310 nan 0.000 0.489 241 Q N 1.048 120.759 119.800 -0.148 0.000 2.374 241 Q HA 0.496 4.836 4.340 0.001 0.000 0.250 241 Q C -0.021 175.871 176.000 -0.179 0.000 0.918 241 Q CA -0.398 55.284 55.803 -0.201 0.000 0.778 241 Q CB 1.711 30.376 28.738 -0.121 0.000 1.328 241 Q HN 0.966 nan 8.270 nan 0.000 0.445 242 A N 3.111 125.794 122.820 -0.229 0.000 2.208 242 A HA 0.003 4.324 4.320 0.001 0.000 0.209 242 A C 1.143 178.642 177.584 -0.141 0.000 1.161 242 A CA 1.265 53.191 52.037 -0.185 0.000 0.782 242 A CB 0.165 19.033 19.000 -0.221 0.000 0.816 242 A HN 0.619 nan 8.150 nan 0.000 0.477 243 N N -1.616 117.027 118.700 -0.095 0.000 2.218 243 N HA 0.152 4.893 4.740 0.001 0.000 0.224 243 N C 0.126 175.636 175.510 -0.001 0.000 1.248 243 N CA 0.057 53.087 53.050 -0.033 0.000 0.875 243 N CB 0.561 39.062 38.487 0.024 0.000 1.165 243 N HN 0.306 nan 8.380 nan 0.000 0.485 244 R N 0.156 120.643 120.500 -0.022 0.000 2.668 244 R HA 0.248 4.589 4.340 0.001 0.000 0.272 244 R C -1.556 174.703 176.300 -0.069 0.000 1.019 244 R CA -0.643 55.455 56.100 -0.004 0.000 0.894 244 R CB 0.981 31.309 30.300 0.046 0.000 1.228 244 R HN 0.043 nan 8.270 nan 0.000 0.460 245 D N 1.210 121.564 120.400 -0.076 0.000 2.423 245 D HA 0.108 4.749 4.640 0.001 0.000 0.238 245 D C -0.162 176.010 176.300 -0.213 0.000 1.142 245 D CA 0.791 54.652 54.000 -0.232 0.000 0.884 245 D CB 1.537 42.275 40.800 -0.104 0.000 1.199 245 D HN 0.386 nan 8.370 nan 0.000 0.438 246 T N -0.160 114.166 114.554 -0.380 0.000 2.864 246 T HA 0.571 4.922 4.350 0.001 0.000 0.299 246 T C -1.335 173.164 174.700 -0.334 0.000 1.166 246 T CA -1.010 60.934 62.100 -0.261 0.000 1.007 246 T CB 1.050 69.808 68.868 -0.182 0.000 1.219 246 T HN 0.503 nan 8.240 nan 0.000 0.506 247 R N 2.093 122.463 120.500 -0.217 0.000 2.629 247 R HA 0.408 4.749 4.340 0.001 0.000 0.275 247 R C -3.160 172.903 176.300 -0.394 0.000 1.719 247 R CA -1.833 54.162 56.100 -0.176 0.000 1.472 247 R CB 0.679 31.014 30.300 0.058 0.000 1.237 247 R HN 0.309 nan 8.270 nan 0.000 0.589 248 P HA 0.008 nan 4.420 nan 0.000 0.268 248 P C -1.055 175.539 177.300 -1.177 0.000 1.205 248 P CA 0.208 62.680 63.100 -1.048 0.000 0.771 248 P CB 0.440 31.418 31.700 -1.204 0.000 0.858 249 H N 1.788 120.344 119.070 -0.857 0.000 2.947 249 H HA 0.541 5.098 4.556 0.001 0.000 0.354 249 H C -1.769 173.466 175.328 -0.154 0.000 1.085 249 H CA -0.872 54.881 56.048 -0.492 0.000 1.253 249 H CB 0.846 30.531 29.762 -0.127 0.000 1.757 249 H HN 0.165 nan 8.280 nan 0.000 0.523 250 L N 6.633 127.611 121.223 -0.408 0.000 2.264 250 L HA 0.410 4.751 4.340 0.001 0.000 0.287 250 L C -0.883 175.864 176.870 -0.206 0.000 1.039 250 L CA -0.271 54.543 54.840 -0.044 0.000 0.829 250 L CB 0.110 42.203 42.059 0.055 0.000 1.211 250 L HN 0.636 nan 8.230 nan 0.000 0.427 251 I N 6.327 126.996 120.570 0.165 0.000 2.581 251 I HA 0.218 4.389 4.170 0.001 0.000 0.285 251 I C 1.438 177.646 176.117 0.152 0.000 1.129 251 I CA 0.819 62.268 61.300 0.248 0.000 1.397 251 I CB -0.036 38.132 38.000 0.279 0.000 1.399 251 I HN 0.917 nan 8.210 nan 0.000 0.537 252 G N 4.178 113.022 108.800 0.073 0.000 2.175 252 G HA2 -0.168 3.793 3.960 0.001 0.000 0.244 252 G HA3 -0.168 3.793 3.960 0.001 0.000 0.244 252 G C 0.314 175.305 174.900 0.152 0.000 0.982 252 G CA -0.138 44.984 45.100 0.037 0.000 0.641 252 G HN 0.992 nan 8.290 nan 0.000 0.527 253 G N -1.535 107.264 108.800 -0.001 0.000 3.251 253 G HA2 0.789 4.750 3.960 0.001 0.000 0.248 253 G HA3 0.789 4.750 3.960 0.001 0.000 0.248 253 G C -0.904 173.559 174.900 -0.727 0.000 1.320 253 G CA -0.256 44.666 45.100 -0.296 0.000 0.982 253 G HN 0.612 nan 8.290 nan 0.000 0.575 254 H N -2.640 116.011 119.070 -0.697 0.000 2.960 254 H HA 0.541 5.098 4.556 0.001 0.000 0.323 254 H C -0.038 175.124 175.328 -0.277 0.000 1.326 254 H CA -0.127 55.759 56.048 -0.271 0.000 1.124 254 H CB 1.718 31.428 29.762 -0.086 0.000 1.853 254 H HN 0.799 nan 8.280 nan 0.000 0.536 255 G N 0.292 109.089 108.800 -0.004 0.000 2.404 255 G HA2 0.145 4.106 3.960 0.001 0.000 0.316 255 G HA3 0.145 4.106 3.960 0.001 0.000 0.316 255 G C -0.198 174.564 174.900 -0.229 0.000 1.074 255 G CA -0.340 44.538 45.100 -0.369 0.000 0.989 255 G HN 0.568 nan 8.290 nan 0.000 0.430 256 D N 2.044 122.376 120.400 -0.113 0.000 2.097 256 D HA -0.049 4.592 4.640 0.001 0.000 0.195 256 D C -0.031 175.874 176.300 -0.658 0.000 0.989 256 D CA 1.252 55.070 54.000 -0.303 0.000 0.827 256 D CB 0.211 40.910 40.800 -0.169 0.000 0.966 256 D HN 0.577 nan 8.370 nan 0.000 0.456 257 W N -0.424 120.742 121.300 -0.224 0.000 2.830 257 W HA 0.483 5.143 4.660 0.001 0.000 0.335 257 W C -1.280 174.927 176.519 -0.519 0.000 1.043 257 W CA -0.760 56.347 57.345 -0.396 0.000 1.239 257 W CB 1.685 30.902 29.460 -0.406 0.000 1.378 257 W HN -0.463 nan 8.180 nan 0.000 0.456 258 V N 2.850 122.541 119.914 -0.373 0.000 2.531 258 V HA 0.379 4.500 4.120 0.001 0.000 0.301 258 V C -0.753 175.136 176.094 -0.343 0.000 1.034 258 V CA -0.930 61.136 62.300 -0.390 0.000 0.865 258 V CB 1.633 33.123 31.823 -0.556 0.000 0.995 258 V HN 0.544 nan 8.190 nan 0.000 0.424 259 W N 4.272 125.577 121.300 0.009 0.000 2.253 259 W HA 0.296 4.957 4.660 0.001 0.000 0.348 259 W C 1.231 177.755 176.519 0.009 0.000 0.920 259 W CA -0.376 56.997 57.345 0.047 0.000 1.518 259 W CB 0.829 30.361 29.460 0.121 0.000 1.446 259 W HN 0.957 nan 8.180 nan 0.000 0.361 260 E N -0.151 120.154 120.200 0.174 0.000 2.152 260 E HA -0.174 4.176 4.350 0.001 0.000 0.192 260 E C 1.680 178.371 176.600 0.153 0.000 0.983 260 E CA 1.778 58.298 56.400 0.201 0.000 0.818 260 E CB -0.230 29.629 29.700 0.265 0.000 0.758 260 E HN 0.189 nan 8.360 nan 0.000 0.467 261 T N -3.035 111.594 114.554 0.124 0.000 3.113 261 T HA 0.268 4.619 4.350 0.001 0.000 0.256 261 T C 1.568 176.240 174.700 -0.045 0.000 1.131 261 T CA 0.289 62.421 62.100 0.053 0.000 1.074 261 T CB 0.164 69.066 68.868 0.057 0.000 0.944 261 T HN 0.468 nan 8.240 nan 0.000 0.516 262 G N 1.652 110.441 108.800 -0.018 0.000 2.153 262 G HA2 -0.211 3.750 3.960 0.001 0.000 0.252 262 G HA3 -0.211 3.750 3.960 0.001 0.000 0.252 262 G C -0.172 174.369 174.900 -0.599 0.000 0.994 262 G CA -0.064 44.892 45.100 -0.239 0.000 0.698 262 G HN 0.571 nan 8.290 nan 0.000 0.521 263 K N 0.120 120.305 120.400 -0.358 0.000 2.425 263 K HA 0.517 4.838 4.320 0.001 0.000 0.259 263 K C 0.503 176.982 176.600 -0.202 0.000 0.978 263 K CA -1.201 54.833 56.287 -0.422 0.000 0.883 263 K CB 0.728 33.103 32.500 -0.209 0.000 1.110 263 K HN -0.013 nan 8.250 nan 0.000 0.436 264 F N 0.909 120.699 119.950 -0.267 0.000 2.451 264 F HA -0.071 4.457 4.527 0.001 0.000 0.299 264 F C 1.988 177.766 175.800 -0.037 0.000 1.101 264 F CA 0.476 58.248 58.000 -0.379 0.000 1.436 264 F CB -0.736 37.972 39.000 -0.488 0.000 1.074 264 F HN 0.616 nan 8.300 nan 0.000 0.553 265 A N -0.674 122.244 122.820 0.165 0.000 2.119 265 A HA -0.045 4.276 4.320 0.001 0.000 0.217 265 A C 1.106 178.792 177.584 0.169 0.000 1.153 265 A CA 0.339 52.465 52.037 0.147 0.000 0.692 265 A CB -0.624 18.437 19.000 0.102 0.000 0.799 265 A HN 0.180 nan 8.150 nan 0.000 0.458 266 N N 1.307 120.141 118.700 0.224 0.000 2.518 266 N HA 0.299 5.040 4.740 0.001 0.000 0.283 266 N C -2.943 172.738 175.510 0.284 0.000 1.119 266 N CA -1.369 51.811 53.050 0.217 0.000 0.983 266 N CB 0.558 39.162 38.487 0.195 0.000 1.139 266 N HN 0.127 nan 8.380 nan 0.000 0.465 267 P HA 0.134 nan 4.420 nan 0.000 0.268 267 P C -2.414 174.841 177.300 -0.074 0.000 1.204 267 P CA -0.705 62.428 63.100 0.054 0.000 0.768 267 P CB -0.030 31.680 31.700 0.016 0.000 0.842 268 P HA 0.208 nan 4.420 nan 0.000 0.276 268 P C -0.424 176.789 177.300 -0.146 0.000 1.261 268 P CA -0.239 62.456 63.100 -0.675 0.000 0.800 268 P CB 0.999 31.828 31.700 -1.452 0.000 1.066 269 Q N -0.033 119.692 119.800 -0.124 0.000 2.226 269 Q HA 0.429 4.769 4.340 0.001 0.000 0.256 269 Q C 0.156 176.093 176.000 -0.105 0.000 0.962 269 Q CA -0.741 55.047 55.803 -0.025 0.000 0.887 269 Q CB 1.816 30.523 28.738 -0.052 0.000 1.282 269 Q HN 0.452 nan 8.270 nan 0.000 0.449 270 R N 0.110 120.455 120.500 -0.259 0.000 2.778 270 R HA 0.433 4.774 4.340 0.001 0.000 0.277 270 R C -0.829 175.242 176.300 -0.383 0.000 0.977 270 R CA -0.677 55.048 56.100 -0.625 0.000 0.950 270 R CB 1.110 30.681 30.300 -1.215 0.000 1.165 270 R HN 0.534 nan 8.270 nan 0.000 0.474 271 D N 0.340 120.506 120.400 -0.390 0.000 3.041 271 D HA -0.142 4.499 4.640 0.001 0.000 0.220 271 D C -0.355 175.914 176.300 -0.051 0.000 1.157 271 D CA 0.833 54.688 54.000 -0.242 0.000 0.876 271 D CB -0.984 39.668 40.800 -0.248 0.000 1.107 271 D HN 0.477 nan 8.370 nan 0.000 0.422 272 L N 1.218 122.429 121.223 -0.019 0.000 2.453 272 L HA 0.046 4.387 4.340 0.001 0.000 0.272 272 L C 2.234 179.284 176.870 0.300 0.000 1.182 272 L CA 0.278 55.200 54.840 0.137 0.000 0.858 272 L CB 0.523 42.679 42.059 0.162 0.000 1.120 272 L HN 0.129 nan 8.230 nan 0.000 0.474 273 E N 1.027 121.398 120.200 0.285 0.000 2.086 273 E HA -0.005 4.346 4.350 0.001 0.000 0.190 273 E C -0.164 176.631 176.600 0.324 0.000 0.975 273 E CA 0.580 57.138 56.400 0.263 0.000 0.813 273 E CB 0.249 30.069 29.700 0.201 0.000 0.768 273 E HN 0.592 nan 8.360 nan 0.000 0.457 274 T N 0.752 115.488 114.554 0.303 0.000 2.952 274 T HA 0.418 4.769 4.350 0.001 0.000 0.305 274 T C -1.437 173.434 174.700 0.284 0.000 1.064 274 T CA -0.890 61.293 62.100 0.137 0.000 1.008 274 T CB 1.046 69.913 68.868 -0.002 0.000 1.078 274 T HN 0.388 nan 8.240 nan 0.000 0.459 275 W N 1.719 123.070 121.300 0.084 0.000 3.075 275 W HA 0.888 5.549 4.660 0.001 0.000 0.334 275 W C -1.405 175.213 176.519 0.166 0.000 1.288 275 W CA -1.403 56.003 57.345 0.102 0.000 1.095 275 W CB 0.664 30.171 29.460 0.078 0.000 1.564 275 W HN 0.500 nan 8.180 nan 0.000 0.629 276 F N 2.372 122.439 119.950 0.195 0.000 2.579 276 F HA 0.478 5.006 4.527 0.001 0.000 0.325 276 F C -1.180 174.666 175.800 0.076 0.000 1.162 276 F CA -1.576 56.456 58.000 0.054 0.000 0.946 276 F CB 0.885 39.915 39.000 0.049 0.000 1.211 276 F HN 0.116 nan 8.300 nan 0.000 0.447 277 I N 6.160 126.433 120.570 -0.495 0.000 2.328 277 I HA 0.349 4.519 4.170 0.001 0.000 0.287 277 I C 0.170 175.907 176.117 -0.633 0.000 1.012 277 I CA -0.622 60.453 61.300 -0.374 0.000 1.195 277 I CB 1.073 38.931 38.000 -0.237 0.000 1.350 277 I HN 0.536 nan 8.210 nan 0.000 0.464 278 R N 3.419 123.674 120.500 -0.409 0.000 2.537 278 R HA 0.277 4.618 4.340 0.001 0.000 0.280 278 R C 0.898 177.099 176.300 -0.165 0.000 1.058 278 R CA -0.111 55.828 56.100 -0.268 0.000 1.057 278 R CB 0.281 30.572 30.300 -0.016 0.000 0.973 278 R HN 0.817 nan 8.270 nan 0.000 0.438 279 G N 0.892 109.615 108.800 -0.128 0.000 2.225 279 G HA2 0.290 4.251 3.960 0.001 0.000 0.245 279 G HA3 0.290 4.251 3.960 0.001 0.000 0.245 279 G C 0.859 175.752 174.900 -0.012 0.000 1.249 279 G CA 0.263 45.324 45.100 -0.066 0.000 0.919 279 G HN 0.835 nan 8.290 nan 0.000 0.486 280 G N 0.376 109.176 108.800 -0.000 0.000 2.130 280 G HA2 0.132 4.092 3.960 0.001 0.000 0.216 280 G HA3 0.132 4.092 3.960 0.001 0.000 0.216 280 G C 0.324 175.330 174.900 0.177 0.000 0.999 280 G CA 0.668 45.840 45.100 0.120 0.000 0.686 280 G HN 2.213 nan 8.290 nan 0.000 0.515 281 S N -1.613 114.114 115.700 0.045 0.000 2.596 281 S HA 0.961 5.432 4.470 0.001 0.000 0.270 281 S C -0.427 174.149 174.600 -0.041 0.000 1.155 281 S CA 0.237 58.456 58.200 0.031 0.000 0.827 281 S CB 2.085 65.292 63.200 0.011 0.000 1.130 281 S HN 1.992 nan 8.310 nan 0.000 0.467 282 A N 0.260 123.041 122.820 -0.064 0.000 2.365 282 A HA 0.964 5.284 4.320 0.001 0.000 0.318 282 A C 0.231 177.778 177.584 -0.062 0.000 1.091 282 A CA -0.389 51.611 52.037 -0.062 0.000 0.763 282 A CB 1.168 20.115 19.000 -0.088 0.000 1.248 282 A HN 1.629 nan 8.150 nan 0.000 0.442 283 G N -0.646 108.174 108.800 0.034 0.000 2.685 283 G HA2 0.837 4.798 3.960 0.001 0.000 0.298 283 G HA3 0.837 4.798 3.960 0.001 0.000 0.298 283 G C -0.726 174.267 174.900 0.155 0.000 1.277 283 G CA -0.167 44.986 45.100 0.089 0.000 0.986 283 G HN 1.795 nan 8.290 nan 0.000 0.487 284 A N -1.168 121.784 122.820 0.220 0.000 2.455 284 A HA 0.900 5.221 4.320 0.001 0.000 0.300 284 A C -0.512 177.228 177.584 0.260 0.000 1.040 284 A CA -0.001 52.188 52.037 0.253 0.000 0.697 284 A CB 1.585 20.762 19.000 0.294 0.000 1.265 284 A HN 2.123 nan 8.150 nan 0.000 0.407 285 A N 1.985 124.882 122.820 0.129 0.000 2.393 285 A HA 0.757 5.078 4.320 0.001 0.000 0.306 285 A C -1.040 176.566 177.584 0.037 0.000 1.050 285 A CA -0.389 51.604 52.037 -0.074 0.000 0.724 285 A CB 0.905 19.610 19.000 -0.492 0.000 1.248 285 A HN 0.853 nan 8.150 nan 0.000 0.424 286 L N 1.961 123.229 121.223 0.076 0.000 2.307 286 L HA 0.594 4.934 4.340 0.001 0.000 0.282 286 L C -0.936 175.992 176.870 0.097 0.000 1.051 286 L CA -0.584 54.330 54.840 0.122 0.000 0.804 286 L CB 1.433 43.639 42.059 0.244 0.000 1.197 286 L HN 0.775 nan 8.230 nan 0.000 0.431 287 Y N 1.121 121.355 120.300 -0.110 0.000 2.441 287 Y HA 0.372 4.923 4.550 0.001 0.000 0.334 287 Y C -0.758 174.972 175.900 -0.283 0.000 1.061 287 Y CA -0.853 57.102 58.100 -0.243 0.000 1.032 287 Y CB 2.083 40.316 38.460 -0.377 0.000 1.266 287 Y HN 0.457 nan 8.280 nan 0.000 0.441 288 T N 7.030 121.055 114.554 -0.880 0.000 2.756 288 T HA 0.399 4.749 4.350 0.001 0.000 0.290 288 T C -0.690 173.384 174.700 -1.044 0.000 0.985 288 T CA -0.293 61.411 62.100 -0.660 0.000 0.955 288 T CB -0.160 68.514 68.868 -0.324 0.000 0.930 288 T HN 0.337 nan 8.240 nan 0.000 0.451 289 F N 2.448 122.121 119.950 -0.461 0.000 2.529 289 F HA 0.248 4.775 4.527 0.001 0.000 0.365 289 F C 1.616 177.332 175.800 -0.139 0.000 1.102 289 F CA 0.006 57.851 58.000 -0.258 0.000 1.271 289 F CB 0.786 39.735 39.000 -0.084 0.000 1.120 289 F HN 0.511 nan 8.300 nan 0.000 0.579 290 K N 0.675 121.158 120.400 0.138 0.000 2.464 290 K HA 0.162 4.482 4.320 0.001 0.000 0.206 290 K C -0.134 176.511 176.600 0.074 0.000 1.186 290 K CA 0.072 56.397 56.287 0.063 0.000 0.990 290 K CB 0.639 33.142 32.500 0.005 0.000 1.003 290 K HN 0.492 nan 8.250 nan 0.000 0.562 291 Q N 0.884 120.821 119.800 0.229 0.000 2.375 291 Q HA 0.362 4.702 4.340 0.001 0.000 0.271 291 Q C -2.703 173.527 176.000 0.384 0.000 1.074 291 Q CA -2.160 53.737 55.803 0.157 0.000 0.808 291 Q CB 2.247 30.987 28.738 0.004 0.000 1.327 291 Q HN -0.028 nan 8.270 nan 0.000 0.441 292 P HA 0.519 nan 4.420 nan 0.000 0.276 292 P C -0.081 177.451 177.300 0.386 0.000 1.261 292 P CA 0.212 63.516 63.100 0.339 0.000 0.800 292 P CB 1.066 32.935 31.700 0.282 0.000 1.066 293 G N -1.365 107.603 108.800 0.281 0.000 2.353 293 G HA2 0.079 4.039 3.960 0.001 0.000 0.424 293 G HA3 0.079 4.039 3.960 0.001 0.000 0.424 293 G C -1.644 173.369 174.900 0.189 0.000 1.320 293 G CA -0.722 44.482 45.100 0.173 0.000 0.995 293 G HN 0.384 nan 8.290 nan 0.000 0.580 294 V N 1.373 121.331 119.914 0.075 0.000 2.385 294 V HA 0.510 4.630 4.120 0.001 0.000 0.269 294 V C -0.329 175.806 176.094 0.070 0.000 1.043 294 V CA -0.468 61.874 62.300 0.072 0.000 0.906 294 V CB 0.260 32.041 31.823 -0.070 0.000 0.995 294 V HN 0.541 nan 8.190 nan 0.000 0.467 295 Y N 2.545 122.877 120.300 0.055 0.000 2.335 295 Y HA 0.674 5.224 4.550 0.001 0.000 0.323 295 Y C 0.608 176.588 175.900 0.133 0.000 1.224 295 Y CA -0.765 57.414 58.100 0.133 0.000 1.241 295 Y CB 1.256 39.867 38.460 0.252 0.000 1.235 295 Y HN 0.654 nan 8.280 nan 0.000 0.492 296 A N 2.196 125.212 122.820 0.328 0.000 2.304 296 A HA 0.524 4.845 4.320 0.001 0.000 0.323 296 A C -1.927 175.896 177.584 0.399 0.000 1.195 296 A CA -0.533 51.723 52.037 0.365 0.000 0.826 296 A CB 0.134 19.308 19.000 0.290 0.000 1.184 296 A HN 0.671 nan 8.150 nan 0.000 0.496 297 Y N 3.854 124.314 120.300 0.266 0.000 2.328 297 Y HA 0.589 5.140 4.550 0.001 0.000 0.337 297 Y C -0.933 175.148 175.900 0.302 0.000 0.966 297 Y CA -1.169 57.081 58.100 0.249 0.000 1.136 297 Y CB 1.121 39.728 38.460 0.245 0.000 1.170 297 Y HN 0.766 nan 8.280 nan 0.000 0.470 298 L N 2.880 123.971 121.223 -0.220 0.000 2.600 298 L HA 0.571 4.912 4.340 0.001 0.000 0.257 298 L C -1.257 175.487 176.870 -0.210 0.000 1.048 298 L CA -1.299 53.432 54.840 -0.182 0.000 0.869 298 L CB 1.145 43.019 42.059 -0.308 0.000 1.482 298 L HN 0.540 nan 8.230 nan 0.000 0.408 299 N N 0.336 118.950 118.700 -0.143 0.000 2.411 299 N HA 0.079 4.820 4.740 0.001 0.000 0.259 299 N C 0.048 175.466 175.510 -0.154 0.000 1.103 299 N CA 0.139 53.111 53.050 -0.130 0.000 0.954 299 N CB 0.210 38.653 38.487 -0.074 0.000 1.085 299 N HN 0.784 nan 8.380 nan 0.000 0.485 300 H N 3.116 122.083 119.070 -0.171 0.000 2.607 300 H HA 0.057 4.614 4.556 0.001 0.000 0.288 300 H C -0.334 174.938 175.328 -0.093 0.000 1.058 300 H CA 0.036 55.994 56.048 -0.149 0.000 1.178 300 H CB -0.118 29.521 29.762 -0.205 0.000 1.340 300 H HN 0.510 nan 8.280 nan 0.000 0.591 301 N N 1.440 120.146 118.700 0.009 0.000 2.415 301 N HA -0.011 4.730 4.740 0.001 0.000 0.246 301 N C 1.092 176.565 175.510 -0.061 0.000 1.078 301 N CA -0.160 52.892 53.050 0.004 0.000 0.942 301 N CB 0.483 38.973 38.487 0.005 0.000 1.140 301 N HN 0.347 nan 8.380 nan 0.000 0.501 302 L N 3.831 125.023 121.223 -0.052 0.000 2.275 302 L HA -0.079 4.261 4.340 0.001 0.000 0.215 302 L C 1.925 178.832 176.870 0.062 0.000 1.119 302 L CA 0.704 55.532 54.840 -0.020 0.000 0.790 302 L CB -0.091 41.972 42.059 0.006 0.000 0.919 302 L HN 0.581 nan 8.230 nan 0.000 0.443 303 I N -0.165 120.415 120.570 0.017 0.000 2.179 303 I HA -0.268 3.903 4.170 0.001 0.000 0.242 303 I C 2.392 178.490 176.117 -0.032 0.000 1.088 303 I CA 1.402 62.707 61.300 0.009 0.000 1.357 303 I CB -0.349 37.649 38.000 -0.004 0.000 1.051 303 I HN 0.252 nan 8.210 nan 0.000 0.409 304 E N 1.142 121.304 120.200 -0.062 0.000 2.110 304 E HA -0.214 4.137 4.350 0.001 0.000 0.193 304 E C 2.328 178.816 176.600 -0.186 0.000 0.988 304 E CA 1.296 57.635 56.400 -0.103 0.000 0.804 304 E CB -0.214 29.436 29.700 -0.083 0.000 0.745 304 E HN 0.547 nan 8.360 nan 0.000 0.458 305 A N 0.841 123.511 122.820 -0.251 0.000 1.841 305 A HA -0.128 4.193 4.320 0.001 0.000 0.214 305 A C 1.806 179.090 177.584 -0.500 0.000 1.195 305 A CA 1.251 52.997 52.037 -0.484 0.000 0.611 305 A CB -0.606 17.996 19.000 -0.662 0.000 0.835 305 A HN 0.176 nan 8.150 nan 0.000 0.443 306 F N -0.552 119.311 119.950 -0.145 0.000 2.530 306 F HA 0.126 4.654 4.527 0.001 0.000 0.292 306 F C 2.389 178.133 175.800 -0.093 0.000 1.109 306 F CA 0.846 58.779 58.000 -0.111 0.000 1.450 306 F CB 0.194 39.137 39.000 -0.095 0.000 1.114 306 F HN 0.151 nan 8.300 nan 0.000 0.560 307 E N -0.045 120.191 120.200 0.060 0.000 2.127 307 E HA 0.138 4.488 4.350 0.001 0.000 0.191 307 E C 2.148 178.719 176.600 -0.049 0.000 0.964 307 E CA 0.776 57.180 56.400 0.007 0.000 0.832 307 E CB -0.048 29.651 29.700 -0.003 0.000 0.790 307 E HN 0.354 nan 8.360 nan 0.000 0.465 308 L N -1.082 120.090 121.223 -0.085 0.000 2.556 308 L HA 0.300 4.641 4.340 0.001 0.000 0.226 308 L C 1.334 178.141 176.870 -0.105 0.000 1.089 308 L CA 0.618 55.391 54.840 -0.112 0.000 0.864 308 L CB 0.450 42.441 42.059 -0.113 0.000 1.067 308 L HN 0.261 nan 8.230 nan 0.000 0.477 309 G N 0.044 108.746 108.800 -0.162 0.000 2.227 309 G HA2 -0.168 3.793 3.960 0.001 0.000 0.168 309 G HA3 -0.168 3.793 3.960 0.001 0.000 0.168 309 G C 0.444 175.101 174.900 -0.405 0.000 1.006 309 G CA -0.146 44.828 45.100 -0.209 0.000 0.684 309 G HN 0.281 nan 8.290 nan 0.000 0.489 310 A N 0.261 122.780 122.820 -0.502 0.000 3.118 310 A HA 0.865 5.186 4.320 0.001 0.000 0.256 310 A C 0.713 177.530 177.584 -1.278 0.000 1.667 310 A CA 1.259 52.753 52.037 -0.906 0.000 1.338 310 A CB -0.762 17.964 19.000 -0.457 0.000 1.127 310 A HN 2.070 nan 8.150 nan 0.000 0.634 311 A N -0.093 121.987 122.820 -1.233 0.000 2.574 311 A HA 0.843 5.163 4.320 0.001 0.000 0.297 311 A C -0.066 177.293 177.584 -0.374 0.000 1.062 311 A CA 0.047 51.636 52.037 -0.747 0.000 0.686 311 A CB 1.074 19.690 19.000 -0.639 0.000 1.285 311 A HN 1.469 nan 8.150 nan 0.000 0.403 312 G N -0.317 108.514 108.800 0.052 0.000 2.866 312 G HA2 0.694 4.655 3.960 0.001 0.000 0.289 312 G HA3 0.694 4.655 3.960 0.001 0.000 0.289 312 G C -1.337 173.715 174.900 0.253 0.000 1.396 312 G CA -0.533 44.643 45.100 0.128 0.000 0.848 312 G HN 0.841 nan 8.290 nan 0.000 0.515 313 H N -1.263 117.895 119.070 0.146 0.000 2.622 313 H HA 0.560 5.117 4.556 0.001 0.000 0.363 313 H C -0.729 174.659 175.328 0.099 0.000 1.151 313 H CA -0.739 55.393 56.048 0.140 0.000 1.184 313 H CB 2.736 32.558 29.762 0.101 0.000 1.643 313 H HN 0.188 nan 8.280 nan 0.000 0.531 314 I N 2.413 123.137 120.570 0.258 0.000 2.410 314 I HA 0.200 4.371 4.170 0.001 0.000 0.286 314 I C -0.434 175.739 176.117 0.092 0.000 1.009 314 I CA -0.623 60.736 61.300 0.098 0.000 1.111 314 I CB 1.661 39.695 38.000 0.055 0.000 1.262 314 I HN 0.296 nan 8.210 nan 0.000 0.443 315 K N 6.085 126.505 120.400 0.033 0.000 2.248 315 K HA 0.545 4.866 4.320 0.001 0.000 0.281 315 K C -1.179 175.396 176.600 -0.042 0.000 1.054 315 K CA -0.381 55.929 56.287 0.037 0.000 0.903 315 K CB 1.336 33.863 32.500 0.045 0.000 1.077 315 K HN 0.400 nan 8.250 nan 0.000 0.474 316 V N 5.033 124.937 119.914 -0.016 0.000 2.409 316 V HA 0.215 4.336 4.120 0.001 0.000 0.291 316 V C -0.225 175.881 176.094 0.020 0.000 1.020 316 V CA -0.961 61.273 62.300 -0.111 0.000 0.848 316 V CB 1.513 33.178 31.823 -0.263 0.000 0.990 316 V HN 0.717 nan 8.190 nan 0.000 0.430 317 E N 2.723 122.927 120.200 0.005 0.000 2.319 317 E HA 0.791 5.142 4.350 0.001 0.000 0.268 317 E C 0.503 177.143 176.600 0.066 0.000 1.050 317 E CA 0.218 56.646 56.400 0.047 0.000 0.878 317 E CB 2.030 31.751 29.700 0.036 0.000 1.066 317 E HN 1.011 nan 8.360 nan 0.000 0.406 318 G N -0.140 108.713 108.800 0.088 0.000 2.340 318 G HA2 -0.028 3.933 3.960 0.001 0.000 0.282 318 G HA3 -0.028 3.933 3.960 0.001 0.000 0.282 318 G C -1.270 173.705 174.900 0.126 0.000 1.312 318 G CA -0.626 44.531 45.100 0.095 0.000 0.942 318 G HN 0.345 nan 8.290 nan 0.000 0.495 319 K N 0.274 120.744 120.400 0.117 0.000 2.201 319 K HA 0.472 4.793 4.320 0.001 0.000 0.278 319 K C 0.113 176.821 176.600 0.179 0.000 1.027 319 K CA -0.548 55.824 56.287 0.140 0.000 0.909 319 K CB 0.813 33.369 32.500 0.095 0.000 1.062 319 K HN 0.772 nan 8.250 nan 0.000 0.465 320 W N 4.454 125.787 121.300 0.055 0.000 2.193 320 W HA 0.125 4.785 4.660 0.001 0.000 0.338 320 W C -0.031 176.522 176.519 0.055 0.000 1.310 320 W CA 0.219 57.599 57.345 0.059 0.000 1.243 320 W CB 0.496 29.983 29.460 0.045 0.000 1.165 320 W HN 0.636 nan 8.180 nan 0.000 0.566 321 N N 4.453 122.730 118.700 -0.704 0.000 2.558 321 N HA 0.030 4.771 4.740 0.001 0.000 0.242 321 N C 0.233 175.460 175.510 -0.471 0.000 0.979 321 N CA -0.133 52.656 53.050 -0.434 0.000 0.931 321 N CB 0.628 38.910 38.487 -0.343 0.000 1.122 321 N HN 0.320 nan 8.380 nan 0.000 0.508 322 D N 1.498 121.853 120.400 -0.075 0.000 2.310 322 D HA -0.128 4.513 4.640 0.001 0.000 0.212 322 D C 1.012 177.337 176.300 0.042 0.000 0.965 322 D CA 0.750 54.819 54.000 0.114 0.000 0.879 322 D CB 0.338 41.252 40.800 0.191 0.000 0.921 322 D HN 0.656 nan 8.370 nan 0.000 0.510 323 D N -0.316 120.072 120.400 -0.020 0.000 2.117 323 D HA -0.062 4.579 4.640 0.001 0.000 0.198 323 D C 2.104 178.387 176.300 -0.028 0.000 0.982 323 D CA 0.689 54.680 54.000 -0.014 0.000 0.828 323 D CB 0.047 40.834 40.800 -0.023 0.000 0.967 323 D HN 0.128 nan 8.370 nan 0.000 0.464 324 L N -1.015 120.156 121.223 -0.085 0.000 2.109 324 L HA 0.117 4.457 4.340 0.001 0.000 0.207 324 L C 1.043 177.894 176.870 -0.032 0.000 1.086 324 L CA 0.437 55.229 54.840 -0.080 0.000 0.760 324 L CB -0.051 41.922 42.059 -0.143 0.000 0.910 324 L HN 0.181 nan 8.230 nan 0.000 0.437 325 M N -0.484 119.103 119.600 -0.021 0.000 2.325 325 M HA 0.305 4.785 4.480 0.001 0.000 0.285 325 M C -1.756 174.753 176.300 0.349 0.000 1.119 325 M CA -0.496 54.899 55.300 0.158 0.000 0.959 325 M CB 2.104 34.842 32.600 0.229 0.000 1.737 325 M HN -0.213 nan 8.290 nan 0.000 0.486 326 K N 3.038 123.599 120.400 0.270 0.000 2.501 326 K HA 0.331 4.652 4.320 0.001 0.000 0.252 326 K C -1.499 175.192 176.600 0.152 0.000 0.934 326 K CA -0.527 55.913 56.287 0.255 0.000 0.797 326 K CB 2.521 35.127 32.500 0.177 0.000 1.270 326 K HN 0.832 nan 8.250 nan 0.000 0.431 327 Q N 5.634 125.495 119.800 0.101 0.000 2.324 327 Q HA 0.097 4.437 4.340 0.001 0.000 0.257 327 Q C 0.771 176.793 176.000 0.037 0.000 1.080 327 Q CA -0.291 55.537 55.803 0.042 0.000 0.907 327 Q CB 0.533 29.264 28.738 -0.013 0.000 1.274 327 Q HN 0.618 nan 8.270 nan 0.000 0.434 328 I N 2.347 122.941 120.570 0.039 0.000 2.333 328 I HA -0.074 4.096 4.170 0.001 0.000 0.246 328 I C 0.466 176.594 176.117 0.018 0.000 1.106 328 I CA 1.408 62.727 61.300 0.032 0.000 1.411 328 I CB -0.326 37.693 38.000 0.033 0.000 1.082 328 I HN 0.488 nan 8.210 nan 0.000 0.420 329 K N 1.201 121.609 120.400 0.013 0.000 2.507 329 K HA 0.556 4.877 4.320 0.001 0.000 0.252 329 K C -0.669 175.930 176.600 -0.002 0.000 0.943 329 K CA -0.397 55.893 56.287 0.005 0.000 0.808 329 K CB 2.843 35.346 32.500 0.005 0.000 1.142 329 K HN -0.032 nan 8.250 nan 0.000 0.426 330 A N 3.870 126.685 122.820 -0.009 0.000 2.406 330 A HA 0.361 4.682 4.320 0.001 0.000 0.243 330 A C -2.026 175.549 177.584 -0.014 0.000 1.082 330 A CA -0.838 51.189 52.037 -0.017 0.000 0.786 330 A CB -0.639 18.347 19.000 -0.024 0.000 1.029 330 A HN 0.390 nan 8.150 nan 0.000 0.495 331 P HA 0.313 nan 4.420 nan 0.000 0.260 331 P C -0.383 176.909 177.300 -0.014 0.000 1.172 331 P CA 1.183 64.274 63.100 -0.015 0.000 0.760 331 P CB 0.405 32.094 31.700 -0.019 0.000 0.773 332 A N 4.214 127.028 122.820 -0.011 0.000 2.608 332 A HA 0.633 4.953 4.320 0.001 0.000 0.292 332 A C -2.752 174.827 177.584 -0.008 0.000 1.066 332 A CA -1.216 50.815 52.037 -0.009 0.000 0.676 332 A CB -0.261 18.735 19.000 -0.008 0.000 1.277 332 A HN 0.344 nan 8.150 nan 0.000 0.413 333 P HA 0.269 nan 4.420 nan 0.000 0.264 333 P C -0.426 176.871 177.300 -0.005 0.000 1.179 333 P CA 0.213 63.309 63.100 -0.007 0.000 0.763 333 P CB 0.053 31.749 31.700 -0.006 0.000 0.806 334 I N 4.672 125.239 120.570 -0.005 0.000 2.741 334 I HA 0.002 4.173 4.170 0.001 0.000 0.288 334 I C -1.566 174.549 176.117 -0.003 0.000 1.192 334 I CA -1.354 59.944 61.300 -0.004 0.000 1.426 334 I CB -0.347 37.650 38.000 -0.004 0.000 1.367 334 I HN 0.289 nan 8.210 nan 0.000 0.563 335 P HA 0.171 nan 4.420 nan 0.000 0.268 335 P C -0.546 176.753 177.300 -0.002 0.000 1.204 335 P CA -0.141 62.958 63.100 -0.002 0.000 0.768 335 P CB 0.526 32.226 31.700 -0.001 0.000 0.842 336 R N 0.000 120.499 120.500 -0.002 0.000 2.786 336 R HA 0.000 4.341 4.340 0.001 0.000 0.208 336 R CA 0.000 56.099 56.100 -0.002 0.000 0.921 336 R CB 0.000 30.299 30.300 -0.002 0.000 0.687 336 R HN 0.000 nan 8.270 nan 0.000 0.535