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 2vw7_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 SGMSGTLMVL 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 0.000 176.202 176.300 -0.164 0.000 2.045 2 D CA 0.000 53.967 54.000 -0.055 0.000 0.868 2 D CB 0.000 40.773 40.800 -0.045 0.000 0.688 3 A N 2.755 125.351 122.820 -0.373 0.000 1.969 3 A HA -0.078 4.243 4.320 0.001 0.000 0.218 3 A C 1.375 178.778 177.584 -0.302 0.000 1.169 3 A CA 1.320 52.948 52.037 -0.682 0.000 0.635 3 A CB -0.171 18.116 19.000 -1.189 0.000 0.810 3 A HN 0.636 nan 8.150 nan 0.000 0.445 4 D N -0.511 119.787 120.400 -0.170 0.000 2.363 4 D HA -0.007 4.634 4.640 0.001 0.000 0.226 4 D C 1.437 177.713 176.300 -0.041 0.000 1.020 4 D CA 0.718 54.679 54.000 -0.064 0.000 0.892 4 D CB 0.035 40.800 40.800 -0.059 0.000 0.900 4 D HN 0.501 nan 8.370 nan 0.000 0.531 5 K N -0.279 120.089 120.400 -0.053 0.000 2.352 5 K HA 0.166 4.486 4.320 0.001 0.000 0.194 5 K C 0.757 177.350 176.600 -0.012 0.000 1.038 5 K CA 0.021 56.289 56.287 -0.031 0.000 1.023 5 K CB 0.755 33.237 32.500 -0.030 0.000 0.840 5 K HN 0.053 nan 8.250 nan 0.000 0.519 6 L N 2.908 124.125 121.223 -0.011 0.000 2.418 6 L HA 0.236 4.576 4.340 0.001 0.000 0.265 6 L C -2.080 174.845 176.870 0.093 0.000 1.143 6 L CA -2.261 52.586 54.840 0.012 0.000 0.809 6 L CB 0.208 42.247 42.059 -0.032 0.000 1.124 6 L HN -0.070 nan 8.230 nan 0.000 0.456 7 P HA 0.091 nan 4.420 nan 0.000 0.272 7 P C -1.174 176.239 177.300 0.189 0.000 1.223 7 P CA -0.083 63.083 63.100 0.110 0.000 0.784 7 P CB 0.539 32.261 31.700 0.037 0.000 0.923 8 H N -0.498 118.533 119.070 -0.066 0.000 2.499 8 H HA 0.588 5.145 4.556 0.001 0.000 0.340 8 H C 0.308 175.586 175.328 -0.084 0.000 1.148 8 H CA -0.069 55.932 56.048 -0.079 0.000 1.215 8 H CB 1.058 30.770 29.762 -0.085 0.000 1.529 8 H HN 0.342 nan 8.280 nan 0.000 0.510 9 T N -1.138 113.397 114.554 -0.030 0.000 2.906 9 T HA 0.642 4.993 4.350 0.001 0.000 0.295 9 T C -0.577 174.028 174.700 -0.159 0.000 1.061 9 T CA -1.148 60.904 62.100 -0.079 0.000 1.000 9 T CB 1.793 70.607 68.868 -0.089 0.000 1.103 9 T HN 0.242 nan 8.240 nan 0.000 0.486 10 K N 1.144 121.447 120.400 -0.162 0.000 2.244 10 K HA 0.722 5.042 4.320 0.001 0.000 0.260 10 K C -0.604 175.829 176.600 -0.279 0.000 0.951 10 K CA -0.846 55.307 56.287 -0.223 0.000 0.826 10 K CB 1.896 34.317 32.500 -0.132 0.000 1.108 10 K HN 0.661 nan 8.250 nan 0.000 0.433 11 V N 2.286 121.926 119.914 -0.457 0.000 2.483 11 V HA 0.404 4.525 4.120 0.001 0.000 0.295 11 V C 0.166 176.102 176.094 -0.263 0.000 1.035 11 V CA -0.648 61.379 62.300 -0.456 0.000 0.896 11 V CB 2.125 33.465 31.823 -0.805 0.000 0.986 11 V HN 0.953 nan 8.190 nan 0.000 0.447 12 T N 6.600 121.062 114.554 -0.154 0.000 2.728 12 T HA 0.524 4.874 4.350 0.001 0.000 0.296 12 T C -0.014 174.695 174.700 0.014 0.000 0.940 12 T CA -0.155 61.921 62.100 -0.040 0.000 1.013 12 T CB 0.333 69.196 68.868 -0.008 0.000 0.912 12 T HN 0.322 nan 8.240 nan 0.000 0.484 13 L N 3.594 124.874 121.223 0.094 0.000 2.436 13 L HA 0.603 4.943 4.340 0.001 0.000 0.265 13 L C 0.467 177.437 176.870 0.167 0.000 1.168 13 L CA -0.660 54.290 54.840 0.183 0.000 0.815 13 L CB 0.688 42.871 42.059 0.206 0.000 1.109 13 L HN 0.421 nan 8.230 nan 0.000 0.462 14 V N -0.550 119.485 119.914 0.202 0.000 2.864 14 V HA 0.850 4.971 4.120 0.001 0.000 0.314 14 V C -0.006 176.173 176.094 0.141 0.000 1.073 14 V CA -0.984 61.410 62.300 0.157 0.000 0.956 14 V CB 1.605 33.525 31.823 0.162 0.000 1.023 14 V HN 0.823 nan 8.190 nan 0.000 0.435 15 A N 3.808 126.696 122.820 0.114 0.000 2.425 15 A HA 0.714 5.035 4.320 0.001 0.000 0.249 15 A C -2.233 175.413 177.584 0.104 0.000 1.084 15 A CA -1.232 50.865 52.037 0.100 0.000 0.781 15 A CB -0.573 18.473 19.000 0.078 0.000 1.019 15 A HN 0.849 nan 8.150 nan 0.000 0.490 16 P HA 0.063 nan 4.420 nan 0.000 0.267 16 P C -1.850 175.503 177.300 0.090 0.000 1.201 16 P CA -0.648 62.509 63.100 0.094 0.000 0.775 16 P CB 0.138 31.885 31.700 0.078 0.000 0.854 17 P HA 0.003 nan 4.420 nan 0.000 0.249 17 P C -0.099 177.345 177.300 0.240 0.000 1.229 17 P CA 0.619 63.803 63.100 0.141 0.000 0.788 17 P CB 0.399 32.154 31.700 0.092 0.000 1.072 18 Q N 0.198 120.117 119.800 0.199 0.000 2.382 18 Q HA 0.323 4.664 4.340 0.001 0.000 0.229 18 Q C 0.013 176.083 176.000 0.117 0.000 1.006 18 Q CA -0.266 55.636 55.803 0.165 0.000 0.916 18 Q CB 1.070 29.893 28.738 0.141 0.000 1.235 18 Q HN -0.075 nan 8.270 nan 0.000 0.512 19 V N 1.096 121.060 119.914 0.083 0.000 2.735 19 V HA 0.178 4.299 4.120 0.001 0.000 0.310 19 V C 0.093 176.248 176.094 0.101 0.000 1.061 19 V CA -0.998 61.337 62.300 0.059 0.000 0.913 19 V CB 1.648 33.477 31.823 0.009 0.000 1.005 19 V HN 0.877 nan 8.190 nan 0.000 0.428 20 H N 2.957 122.137 119.070 0.184 0.000 2.948 20 H HA 0.201 4.759 4.556 0.003 0.000 0.351 20 H C -2.600 172.890 175.328 0.270 0.000 1.079 20 H CA -1.621 54.544 56.048 0.194 0.000 1.407 20 H CB 0.337 30.212 29.762 0.189 0.000 1.373 20 H HN 0.321 nan 8.280 nan 0.000 0.605 21 P HA 0.019 nan 4.420 nan 0.000 0.264 21 P C -0.342 177.172 177.300 0.356 0.000 1.183 21 P CA 0.811 64.037 63.100 0.210 0.000 0.763 21 P CB 0.294 32.075 31.700 0.136 0.000 0.807 22 H N -0.327 118.826 119.070 0.138 0.000 3.014 22 H HA 0.430 4.986 4.556 0.001 0.000 0.337 22 H C -1.127 174.268 175.328 0.112 0.000 1.320 22 H CA -0.907 55.237 56.048 0.160 0.000 1.128 22 H CB 0.998 30.836 29.762 0.127 0.000 1.862 22 H HN 0.313 nan 8.280 nan 0.000 0.536 23 E N 0.751 121.089 120.200 0.231 0.000 2.313 23 E HA 0.144 4.495 4.350 0.001 0.000 0.272 23 E C 0.227 177.009 176.600 0.304 0.000 1.038 23 E CA -0.403 56.081 56.400 0.139 0.000 0.863 23 E CB 2.281 32.041 29.700 0.099 0.000 1.060 23 E HN 0.518 nan 8.360 nan 0.000 0.402 24 Q N 0.858 120.722 119.800 0.107 0.000 1.738 24 Q HA 0.213 4.554 4.340 0.001 0.000 0.471 24 Q C 0.105 176.211 176.000 0.175 0.000 0.931 24 Q CA -0.104 55.771 55.803 0.120 0.000 0.869 24 Q CB -0.171 28.484 28.738 -0.139 0.000 1.561 24 Q HN 0.603 nan 8.270 nan 0.000 0.400 25 A N 1.088 123.922 122.820 0.023 0.000 2.548 25 A HA 0.190 4.510 4.320 0.001 0.000 0.247 25 A C -0.071 177.486 177.584 -0.044 0.000 1.067 25 A CA 0.684 52.718 52.037 -0.005 0.000 0.757 25 A CB -0.017 18.958 19.000 -0.042 0.000 0.996 25 A HN 0.294 nan 8.150 nan 0.000 0.504 26 T N 1.253 115.744 114.554 -0.106 0.000 2.900 26 T HA 0.381 4.732 4.350 0.001 0.000 0.295 26 T C 1.004 175.626 174.700 -0.129 0.000 1.044 26 T CA -0.478 61.520 62.100 -0.170 0.000 0.995 26 T CB 1.438 70.076 68.868 -0.385 0.000 1.072 26 T HN 0.423 nan 8.240 nan 0.000 0.473 27 K N 1.484 121.822 120.400 -0.103 0.000 2.361 27 K HA 0.203 4.524 4.320 0.001 0.000 0.196 27 K C 1.320 177.873 176.600 -0.078 0.000 1.039 27 K CA 0.565 56.806 56.287 -0.076 0.000 1.001 27 K CB -0.152 32.313 32.500 -0.058 0.000 0.795 27 K HN 0.873 nan 8.250 nan 0.000 0.495 28 S N 0.229 115.867 115.700 -0.103 0.000 2.573 28 S HA 0.368 4.839 4.470 0.001 0.000 0.277 28 S C 0.822 175.374 174.600 -0.080 0.000 1.346 28 S CA -0.291 57.856 58.200 -0.089 0.000 1.034 28 S CB 1.044 64.183 63.200 -0.103 0.000 0.879 28 S HN 0.393 nan 8.310 nan 0.000 0.528 29 G N 0.958 109.730 108.800 -0.047 0.000 2.535 29 G HA2 0.581 4.542 3.960 0.001 0.000 0.303 29 G HA3 0.581 4.542 3.960 0.001 0.000 0.303 29 G C -2.928 171.964 174.900 -0.013 0.000 1.237 29 G CA -2.026 43.059 45.100 -0.026 0.000 0.986 29 G HN 0.610 nan 8.290 nan 0.000 0.494 30 P HA 0.208 nan 4.420 nan 0.000 0.266 30 P C -0.537 176.790 177.300 0.045 0.000 1.195 30 P CA 0.349 63.477 63.100 0.046 0.000 0.768 30 P CB 0.607 32.361 31.700 0.089 0.000 0.838 31 K N 0.769 121.197 120.400 0.045 0.000 2.444 31 K HA 0.510 4.831 4.320 0.001 0.000 0.252 31 K C -1.162 175.418 176.600 -0.032 0.000 0.993 31 K CA -1.143 55.141 56.287 -0.005 0.000 0.847 31 K CB 1.931 34.415 32.500 -0.026 0.000 1.340 31 K HN 0.008 nan 8.250 nan 0.000 0.446 32 V N 2.524 122.304 119.914 -0.223 0.000 2.389 32 V HA 0.129 4.249 4.120 0.001 0.000 0.264 32 V C -0.349 175.542 176.094 -0.338 0.000 1.049 32 V CA -0.636 61.432 62.300 -0.387 0.000 0.932 32 V CB 0.906 32.162 31.823 -0.945 0.000 1.011 32 V HN 0.399 nan 8.190 nan 0.000 0.475 33 V N 5.326 125.107 119.914 -0.222 0.000 2.364 33 V HA 0.332 4.452 4.120 0.001 0.000 0.272 33 V C 0.254 176.126 176.094 -0.369 0.000 1.036 33 V CA -0.634 61.499 62.300 -0.278 0.000 0.880 33 V CB 1.098 32.814 31.823 -0.178 0.000 0.991 33 V HN 0.868 nan 8.190 nan 0.000 0.460 34 E N 4.371 124.307 120.200 -0.439 0.000 2.174 34 E HA 0.590 4.941 4.350 0.001 0.000 0.282 34 E C -1.336 174.950 176.600 -0.523 0.000 0.992 34 E CA -0.194 56.016 56.400 -0.318 0.000 0.803 34 E CB 1.426 31.030 29.700 -0.159 0.000 1.090 34 E HN 0.549 nan 8.360 nan 0.000 0.396 35 F N 0.492 120.392 119.950 -0.083 0.000 2.577 35 F HA 0.429 4.956 4.527 0.000 0.000 0.318 35 F C 0.371 176.153 175.800 -0.030 0.000 1.065 35 F CA -0.810 57.151 58.000 -0.064 0.000 0.929 35 F CB 2.391 41.348 39.000 -0.071 0.000 1.237 35 F HN 0.184 nan 8.300 nan 0.000 0.468 36 T N 3.011 117.678 114.554 0.189 0.000 2.893 36 T HA 0.745 5.095 4.350 0.001 0.000 0.293 36 T C -1.024 173.755 174.700 0.132 0.000 1.027 36 T CA -0.522 61.656 62.100 0.130 0.000 0.988 36 T CB 0.806 69.722 68.868 0.081 0.000 1.043 36 T HN 0.571 nan 8.240 nan 0.000 0.461 37 M N 2.821 122.496 119.600 0.125 0.000 2.457 37 M HA 0.415 4.896 4.480 0.001 0.000 0.300 37 M C -0.881 175.505 176.300 0.143 0.000 1.141 37 M CA -0.766 54.618 55.300 0.140 0.000 0.901 37 M CB 2.860 35.554 32.600 0.156 0.000 1.687 37 M HN 0.512 nan 8.290 nan 0.000 0.449 38 T N 3.100 117.727 114.554 0.121 0.000 2.786 38 T HA 0.567 4.918 4.350 0.001 0.000 0.283 38 T C -0.126 174.595 174.700 0.035 0.000 0.992 38 T CA -0.523 61.622 62.100 0.075 0.000 0.954 38 T CB 0.717 69.616 68.868 0.052 0.000 0.934 38 T HN 0.428 nan 8.240 nan 0.000 0.440 39 I N 3.041 123.593 120.570 -0.031 0.000 2.618 39 I HA 0.173 4.343 4.170 0.001 0.000 0.284 39 I C 0.821 176.846 176.117 -0.154 0.000 1.146 39 I CA 0.239 61.421 61.300 -0.197 0.000 1.425 39 I CB 0.417 38.194 38.000 -0.371 0.000 1.383 39 I HN 0.555 nan 8.210 nan 0.000 0.562 40 E N 6.617 126.707 120.200 -0.183 0.000 2.255 40 E HA 0.287 4.637 4.350 0.001 0.000 0.256 40 E C -1.126 175.374 176.600 -0.167 0.000 0.887 40 E CA -0.642 55.681 56.400 -0.128 0.000 0.782 40 E CB 1.084 30.739 29.700 -0.075 0.000 1.214 40 E HN 0.532 nan 8.360 nan 0.000 0.417 41 E N 4.066 124.185 120.200 -0.136 0.000 2.289 41 E HA 0.246 4.597 4.350 0.001 0.000 0.278 41 E C -0.698 175.852 176.600 -0.084 0.000 1.032 41 E CA -0.092 56.232 56.400 -0.126 0.000 0.854 41 E CB 1.063 30.717 29.700 -0.076 0.000 1.046 41 E HN 0.379 nan 8.360 nan 0.000 0.409 42 K N 1.468 121.815 120.400 -0.088 0.000 2.568 42 K HA 0.367 4.688 4.320 0.001 0.000 0.273 42 K C -1.199 175.369 176.600 -0.053 0.000 0.951 42 K CA -1.113 55.139 56.287 -0.058 0.000 0.854 42 K CB 1.411 33.877 32.500 -0.057 0.000 1.424 42 K HN 0.114 nan 8.250 nan 0.000 0.427 43 K N 2.552 122.936 120.400 -0.026 0.000 2.339 43 K HA 0.240 4.561 4.320 0.001 0.000 0.286 43 K C -0.742 175.835 176.600 -0.038 0.000 1.050 43 K CA 0.040 56.316 56.287 -0.017 0.000 0.956 43 K CB 0.556 33.062 32.500 0.010 0.000 0.990 43 K HN 0.552 nan 8.250 nan 0.000 0.475 44 M N 3.461 123.027 119.600 -0.056 0.000 2.465 44 M HA 0.279 4.759 4.480 0.001 0.000 0.316 44 M C -0.876 175.375 176.300 -0.082 0.000 1.121 44 M CA -1.280 53.975 55.300 -0.075 0.000 0.934 44 M CB 2.184 34.721 32.600 -0.105 0.000 1.692 44 M HN 0.170 nan 8.290 nan 0.000 0.444 45 V N 3.762 123.630 119.914 -0.076 0.000 2.432 45 V HA 0.192 4.313 4.120 0.001 0.000 0.271 45 V C 0.817 176.843 176.094 -0.113 0.000 1.046 45 V CA -0.059 62.191 62.300 -0.084 0.000 0.945 45 V CB 0.787 32.577 31.823 -0.055 0.000 0.992 45 V HN 0.896 nan 8.190 nan 0.000 0.471 46 I N 0.506 120.977 120.570 -0.166 0.000 4.082 46 I HA 0.470 4.641 4.170 0.001 0.000 0.337 46 I C 0.187 176.195 176.117 -0.182 0.000 1.352 46 I CA -0.130 61.044 61.300 -0.210 0.000 1.097 46 I CB 0.555 38.356 38.000 -0.331 0.000 1.048 46 I HN 0.652 nan 8.210 nan 0.000 0.393 47 D N -0.343 119.981 120.400 -0.127 0.000 2.752 47 D HA 0.290 4.931 4.640 0.001 0.000 0.313 47 D C 0.336 176.626 176.300 -0.016 0.000 1.225 47 D CA 0.176 54.151 54.000 -0.042 0.000 0.976 47 D CB 0.714 41.539 40.800 0.041 0.000 1.443 47 D HN -0.090 nan 8.370 nan 0.000 0.515 48 D N -1.316 119.090 120.400 0.009 0.000 2.347 48 D HA -0.012 4.629 4.640 0.001 0.000 0.215 48 D C 1.154 177.467 176.300 0.021 0.000 0.976 48 D CA 1.092 55.099 54.000 0.012 0.000 0.884 48 D CB -0.451 40.359 40.800 0.016 0.000 0.915 48 D HN 0.493 nan 8.370 nan 0.000 0.526 49 K N -1.707 118.715 120.400 0.037 0.000 2.440 49 K HA 0.436 4.757 4.320 0.001 0.000 0.206 49 K C 1.404 178.029 176.600 0.042 0.000 1.025 49 K CA 0.365 56.680 56.287 0.048 0.000 1.135 49 K CB 0.273 32.820 32.500 0.078 0.000 0.856 49 K HN 0.346 nan 8.250 nan 0.000 0.502 50 G N 0.923 109.732 108.800 0.016 0.000 2.143 50 G HA2 -0.260 3.701 3.960 0.001 0.000 0.249 50 G HA3 -0.260 3.701 3.960 0.001 0.000 0.249 50 G C 0.022 174.919 174.900 -0.005 0.000 0.981 50 G CA 0.343 45.445 45.100 0.004 0.000 0.665 50 G HN 0.405 nan 8.290 nan 0.000 0.528 51 T N 1.759 116.302 114.554 -0.018 0.000 2.916 51 T HA 0.485 4.836 4.350 0.001 0.000 0.303 51 T C 0.896 175.522 174.700 -0.122 0.000 1.025 51 T CA 0.916 62.976 62.100 -0.066 0.000 1.142 51 T CB 1.223 69.972 68.868 -0.198 0.000 0.947 51 T HN 0.986 nan 8.240 nan 0.000 0.544 52 T N 0.808 115.312 114.554 -0.084 0.000 2.918 52 T HA 0.692 5.043 4.350 0.001 0.000 0.286 52 T C -0.782 173.879 174.700 -0.065 0.000 1.026 52 T CA -1.089 60.968 62.100 -0.071 0.000 1.031 52 T CB 1.380 70.238 68.868 -0.016 0.000 1.046 52 T HN 0.354 nan 8.240 nan 0.000 0.479 53 L N 1.641 122.824 121.223 -0.065 0.000 2.356 53 L HA 0.456 4.797 4.340 0.001 0.000 0.277 53 L C -0.283 176.590 176.870 0.005 0.000 0.996 53 L CA -0.498 54.323 54.840 -0.031 0.000 0.822 53 L CB 1.930 43.930 42.059 -0.100 0.000 1.256 53 L HN 0.629 nan 8.230 nan 0.000 0.413 54 Q N 4.376 124.219 119.800 0.072 0.000 2.409 54 Q HA 0.391 4.732 4.340 0.001 0.000 0.240 54 Q C -0.258 175.724 176.000 -0.030 0.000 1.226 54 Q CA 0.097 55.933 55.803 0.055 0.000 0.895 54 Q CB 0.695 29.510 28.738 0.129 0.000 1.491 54 Q HN 0.759 nan 8.270 nan 0.000 0.509 55 A N 3.351 126.118 122.820 -0.088 0.000 2.269 55 A HA 0.801 5.122 4.320 0.001 0.000 0.319 55 A C -0.144 177.307 177.584 -0.221 0.000 1.110 55 A CA -0.465 51.475 52.037 -0.162 0.000 0.847 55 A CB 0.957 19.858 19.000 -0.166 0.000 1.161 55 A HN 0.691 nan 8.150 nan 0.000 0.497 56 M N 1.328 120.757 119.600 -0.284 0.000 2.267 56 M HA 0.425 4.906 4.480 0.001 0.000 0.289 56 M C -0.626 175.479 176.300 -0.325 0.000 1.043 56 M CA -0.278 54.816 55.300 -0.342 0.000 0.928 56 M CB 2.616 34.940 32.600 -0.460 0.000 1.613 56 M HN 0.895 nan 8.290 nan 0.000 0.450 57 T N -0.698 113.655 114.554 -0.335 0.000 2.903 57 T HA 0.692 5.043 4.350 0.001 0.000 0.299 57 T C -0.901 173.610 174.700 -0.315 0.000 1.093 57 T CA -0.681 61.268 62.100 -0.252 0.000 1.002 57 T CB 1.155 69.938 68.868 -0.142 0.000 1.127 57 T HN 0.290 nan 8.240 nan 0.000 0.488 58 F N 2.398 122.323 119.950 -0.042 0.000 2.445 58 F HA 0.408 4.935 4.527 -0.001 0.000 0.359 58 F C 1.283 177.092 175.800 0.016 0.000 1.101 58 F CA -0.206 57.801 58.000 0.011 0.000 1.177 58 F CB 0.319 39.397 39.000 0.130 0.000 1.110 58 F HN 0.740 nan 8.300 nan 0.000 0.522 59 N N 2.138 120.932 118.700 0.157 0.000 2.741 59 N HA -0.203 4.538 4.740 0.001 0.000 0.251 59 N C 0.995 176.539 175.510 0.057 0.000 1.112 59 N CA 1.317 54.431 53.050 0.107 0.000 0.750 59 N CB -1.214 37.357 38.487 0.140 0.000 1.119 59 N HN 1.079 nan 8.380 nan 0.000 0.561 60 G N -2.345 106.462 108.800 0.013 0.000 2.179 60 G HA2 -0.266 3.695 3.960 0.001 0.000 0.260 60 G HA3 -0.266 3.695 3.960 0.001 0.000 0.260 60 G C 0.016 174.902 174.900 -0.024 0.000 0.977 60 G CA 1.065 46.155 45.100 -0.017 0.000 0.641 60 G HN 1.490 nan 8.290 nan 0.000 0.533 61 S N -0.855 114.842 115.700 -0.004 0.000 2.568 61 S HA 0.853 5.324 4.470 0.001 0.000 0.293 61 S C -0.461 174.100 174.600 -0.066 0.000 1.089 61 S CA -0.853 57.334 58.200 -0.022 0.000 0.945 61 S CB 2.195 65.411 63.200 0.026 0.000 1.077 61 S HN 0.382 nan 8.310 nan 0.000 0.485 62 M N 2.986 122.490 119.600 -0.160 0.000 2.181 62 M HA 0.449 4.930 4.480 0.001 0.000 0.323 62 M C -2.491 173.754 176.300 -0.092 0.000 1.004 62 M CA -2.104 52.993 55.300 -0.338 0.000 0.941 62 M CB 2.147 34.246 32.600 -0.834 0.000 1.579 62 M HN 0.534 nan 8.290 nan 0.000 0.427 63 P HA 0.154 nan 4.420 nan 0.000 0.277 63 P C 0.131 177.517 177.300 0.142 0.000 1.276 63 P CA -0.179 63.096 63.100 0.292 0.000 0.788 63 P CB 0.353 32.205 31.700 0.253 0.000 1.114 64 G N 0.194 109.099 108.800 0.175 0.000 2.716 64 G HA2 0.279 4.239 3.960 0.001 0.000 0.251 64 G HA3 0.279 4.239 3.960 0.001 0.000 0.251 64 G C -2.258 172.757 174.900 0.192 0.000 1.224 64 G CA -0.905 44.339 45.100 0.239 0.000 0.891 64 G HN 0.426 nan 8.290 nan 0.000 0.561 65 P HA 0.144 nan 4.420 nan 0.000 0.272 65 P C -0.108 177.307 177.300 0.191 0.000 1.223 65 P CA -0.058 63.148 63.100 0.176 0.000 0.784 65 P CB 0.663 32.466 31.700 0.171 0.000 0.923 66 T N 3.029 117.666 114.554 0.139 0.000 2.794 66 T HA 0.283 4.633 4.350 0.001 0.000 0.296 66 T C 0.234 174.995 174.700 0.101 0.000 0.949 66 T CA 0.046 62.209 62.100 0.105 0.000 1.101 66 T CB -0.197 68.686 68.868 0.025 0.000 0.905 66 T HN 0.137 nan 8.240 nan 0.000 0.516 67 L N 4.443 125.681 121.223 0.025 0.000 2.289 67 L HA 0.496 4.837 4.340 0.001 0.000 0.285 67 L C -0.207 176.662 176.870 -0.003 0.000 1.049 67 L CA -0.308 54.462 54.840 -0.118 0.000 0.804 67 L CB 1.491 43.122 42.059 -0.713 0.000 1.195 67 L HN 0.373 nan 8.230 nan 0.000 0.428 68 V N 4.393 124.451 119.914 0.239 0.000 2.409 68 V HA 0.764 4.884 4.120 0.001 0.000 0.291 68 V C -0.042 176.171 176.094 0.198 0.000 1.020 68 V CA -0.670 61.629 62.300 -0.001 0.000 0.848 68 V CB 1.791 33.314 31.823 -0.500 0.000 0.990 68 V HN 0.580 nan 8.190 nan 0.000 0.430 69 V N 1.841 121.784 119.914 0.049 0.000 3.156 69 V HA 0.738 4.859 4.120 0.001 0.000 0.311 69 V C -0.934 175.084 176.094 -0.127 0.000 1.208 69 V CA -0.926 61.416 62.300 0.070 0.000 1.063 69 V CB 2.208 34.089 31.823 0.096 0.000 1.098 69 V HN 0.818 nan 8.190 nan 0.000 0.452 70 H N -0.279 118.823 119.070 0.053 0.000 2.533 70 H HA 0.537 5.093 4.556 0.001 0.000 0.343 70 H C -0.203 175.132 175.328 0.010 0.000 1.160 70 H CA -0.236 55.836 56.048 0.040 0.000 1.218 70 H CB 1.363 31.145 29.762 0.032 0.000 1.566 70 H HN 0.926 nan 8.280 nan 0.000 0.522 71 E N 1.071 121.347 120.200 0.125 0.000 2.558 71 E HA 0.064 4.415 4.350 0.001 0.000 0.255 71 E C 0.633 177.244 176.600 0.018 0.000 0.968 71 E CA 1.093 57.528 56.400 0.057 0.000 0.939 71 E CB -0.048 29.697 29.700 0.074 0.000 0.921 71 E HN 0.942 nan 8.360 nan 0.000 0.477 72 G N 4.105 112.865 108.800 -0.066 0.000 2.258 72 G HA2 -0.226 3.734 3.960 0.001 0.000 0.233 72 G HA3 -0.226 3.734 3.960 0.001 0.000 0.233 72 G C 0.032 174.832 174.900 -0.168 0.000 1.006 72 G CA 0.103 45.135 45.100 -0.114 0.000 0.620 72 G HN 0.646 nan 8.290 nan 0.000 0.511 73 D N -0.069 120.271 120.400 -0.100 0.000 2.362 73 D HA 0.479 5.119 4.640 0.001 0.000 0.238 73 D C -0.000 176.133 176.300 -0.277 0.000 1.212 73 D CA 0.479 54.440 54.000 -0.066 0.000 0.902 73 D CB 0.219 41.021 40.800 0.003 0.000 1.180 73 D HN 0.244 nan 8.370 nan 0.000 0.445 74 Y N -0.614 119.572 120.300 -0.189 0.000 2.352 74 Y HA 0.339 4.890 4.550 0.002 0.000 0.339 74 Y C 0.123 175.791 175.900 -0.388 0.000 0.992 74 Y CA -0.942 56.978 58.100 -0.300 0.000 1.100 74 Y CB 1.424 39.731 38.460 -0.254 0.000 1.192 74 Y HN -0.069 nan 8.280 nan 0.000 0.458 75 V N 3.895 123.462 119.914 -0.578 0.000 2.461 75 V HA 0.249 4.370 4.120 0.001 0.000 0.275 75 V C -0.306 175.491 176.094 -0.494 0.000 1.047 75 V CA -0.584 61.344 62.300 -0.620 0.000 0.955 75 V CB 1.217 32.275 31.823 -1.275 0.000 0.988 75 V HN 0.746 nan 8.190 nan 0.000 0.471 76 Q N 4.288 123.974 119.800 -0.190 0.000 2.401 76 Q HA 0.545 4.886 4.340 0.001 0.000 0.260 76 Q C -1.396 174.609 176.000 0.009 0.000 1.034 76 Q CA -0.619 55.119 55.803 -0.108 0.000 0.737 76 Q CB 1.554 30.231 28.738 -0.101 0.000 1.227 76 Q HN 0.722 nan 8.270 nan 0.000 0.488 77 L N 3.156 124.390 121.223 0.017 0.000 2.296 77 L HA 0.557 4.897 4.340 0.001 0.000 0.286 77 L C -0.851 176.078 176.870 0.098 0.000 1.023 77 L CA 0.189 55.087 54.840 0.097 0.000 0.812 77 L CB 2.007 44.133 42.059 0.111 0.000 1.223 77 L HN 0.469 nan 8.230 nan 0.000 0.421 78 T N 6.375 120.989 114.554 0.100 0.000 2.743 78 T HA 0.451 4.801 4.350 0.001 0.000 0.293 78 T C -0.632 174.134 174.700 0.110 0.000 0.945 78 T CA -0.061 62.094 62.100 0.091 0.000 1.030 78 T CB 0.597 69.507 68.868 0.070 0.000 0.912 78 T HN 0.461 nan 8.240 nan 0.000 0.483 79 L N 6.023 127.318 121.223 0.120 0.000 2.305 79 L HA 0.635 4.975 4.340 0.001 0.000 0.284 79 L C -0.947 175.993 176.870 0.116 0.000 1.013 79 L CA -0.467 54.459 54.840 0.143 0.000 0.819 79 L CB 1.172 43.340 42.059 0.182 0.000 1.227 79 L HN 0.393 nan 8.230 nan 0.000 0.417 80 V N 4.749 124.726 119.914 0.106 0.000 2.384 80 V HA 0.463 4.584 4.120 0.001 0.000 0.287 80 V C -0.342 175.793 176.094 0.068 0.000 1.020 80 V CA -0.656 61.691 62.300 0.078 0.000 0.850 80 V CB 1.450 33.312 31.823 0.064 0.000 0.987 80 V HN 0.769 nan 8.190 nan 0.000 0.436 81 N N 6.640 125.382 118.700 0.071 0.000 2.707 81 N HA 0.427 5.168 4.740 0.001 0.000 0.235 81 N C -2.834 172.712 175.510 0.060 0.000 1.028 81 N CA -2.079 51.017 53.050 0.076 0.000 0.906 81 N CB 1.544 40.110 38.487 0.131 0.000 1.131 81 N HN 0.282 nan 8.380 nan 0.000 0.509 82 P HA 0.054 nan 4.420 nan 0.000 0.268 82 P C 0.230 177.550 177.300 0.034 0.000 1.208 82 P CA -0.054 63.066 63.100 0.032 0.000 0.777 82 P CB 0.673 32.386 31.700 0.021 0.000 0.875 83 A N 2.069 124.905 122.820 0.028 0.000 2.125 83 A HA -0.145 4.176 4.320 0.001 0.000 0.219 83 A C 1.732 179.329 177.584 0.023 0.000 1.156 83 A CA 2.079 54.132 52.037 0.025 0.000 0.671 83 A CB -1.658 17.355 19.000 0.021 0.000 0.794 83 A HN 0.644 nan 8.150 nan 0.000 0.459 84 T N -1.890 112.676 114.554 0.021 0.000 3.072 84 T HA 0.001 4.351 4.350 0.001 0.000 0.266 84 T C 0.715 175.427 174.700 0.020 0.000 1.127 84 T CA 0.275 62.385 62.100 0.017 0.000 1.107 84 T CB -0.374 68.501 68.868 0.012 0.000 0.910 84 T HN 0.309 nan 8.240 nan 0.000 0.513 85 N N 1.012 119.730 118.700 0.030 0.000 2.483 85 N HA 0.587 5.328 4.740 0.001 0.000 0.269 85 N C 0.982 176.518 175.510 0.044 0.000 1.209 85 N CA 0.155 53.233 53.050 0.046 0.000 0.969 85 N CB 1.347 39.886 38.487 0.087 0.000 1.173 85 N HN 0.279 nan 8.380 nan 0.000 0.475 86 A N 0.699 123.545 122.820 0.043 0.000 2.085 86 A HA 0.221 4.542 4.320 0.001 0.000 0.208 86 A C 0.444 178.031 177.584 0.004 0.000 1.191 86 A CA 0.648 52.702 52.037 0.027 0.000 0.799 86 A CB 0.193 19.214 19.000 0.035 0.000 0.877 86 A HN 0.476 nan 8.150 nan 0.000 0.473 87 M N 0.539 120.123 119.600 -0.027 0.000 2.578 87 M HA 0.411 4.891 4.480 0.001 0.000 0.321 87 M C -2.853 173.247 176.300 -0.332 0.000 1.182 87 M CA -2.826 52.379 55.300 -0.159 0.000 0.965 87 M CB 1.046 33.511 32.600 -0.225 0.000 1.694 87 M HN -0.088 nan 8.290 nan 0.000 0.461 88 P HA 0.307 nan 4.420 nan 0.000 0.277 88 P C -1.023 175.958 177.300 -0.532 0.000 1.240 88 P CA 0.184 63.121 63.100 -0.271 0.000 0.798 88 P CB 0.928 32.544 31.700 -0.140 0.000 0.979 89 H N 0.524 119.597 119.070 0.006 0.000 2.943 89 H HA 0.466 5.022 4.556 -0.000 0.000 0.323 89 H C 0.025 175.362 175.328 0.015 0.000 1.296 89 H CA -0.302 55.742 56.048 -0.007 0.000 1.155 89 H CB 2.084 31.837 29.762 -0.015 0.000 1.882 89 H HN 0.555 nan 8.280 nan 0.000 0.553 90 N N -0.951 117.865 118.700 0.195 0.000 3.449 90 N HA 0.416 5.157 4.740 0.001 0.000 0.312 90 N C -1.828 173.824 175.510 0.237 0.000 1.557 90 N CA -0.700 52.452 53.050 0.168 0.000 0.864 90 N CB 1.807 40.350 38.487 0.094 0.000 1.799 90 N HN 0.367 nan 8.380 nan 0.000 0.554 91 V N -0.421 119.591 119.914 0.165 0.000 2.777 91 V HA 0.518 4.638 4.120 0.001 0.000 0.306 91 V C -1.899 174.171 176.094 -0.042 0.000 1.112 91 V CA -0.549 61.798 62.300 0.079 0.000 0.917 91 V CB 1.764 33.587 31.823 0.000 0.000 1.018 91 V HN 0.918 nan 8.190 nan 0.000 0.426 92 D N 5.651 125.923 120.400 -0.213 0.000 2.440 92 D HA 0.365 5.006 4.640 0.001 0.000 0.239 92 D C -1.084 175.007 176.300 -0.348 0.000 1.084 92 D CA -0.181 53.674 54.000 -0.241 0.000 0.843 92 D CB 0.884 41.470 40.800 -0.356 0.000 1.097 92 D HN 0.296 nan 8.370 nan 0.000 0.531 93 F N 3.131 122.941 119.950 -0.235 0.000 2.390 93 F HA 0.233 4.760 4.527 -0.000 0.000 0.361 93 F C 1.940 177.632 175.800 -0.180 0.000 1.124 93 F CA -0.444 57.397 58.000 -0.265 0.000 1.149 93 F CB 0.939 39.566 39.000 -0.622 0.000 1.160 93 F HN 0.510 nan 8.300 nan 0.000 0.501 94 H N 2.177 121.226 119.070 -0.035 0.000 2.489 94 H HA -0.113 4.444 4.556 0.001 0.000 0.295 94 H C 2.063 177.321 175.328 -0.117 0.000 1.082 94 H CA 0.550 56.612 56.048 0.024 0.000 1.295 94 H CB 0.328 30.205 29.762 0.191 0.000 1.380 94 H HN 0.899 nan 8.280 nan 0.000 0.548 95 G N 0.125 108.775 108.800 -0.250 0.000 2.744 95 G HA2 0.178 4.139 3.960 0.001 0.000 0.211 95 G HA3 0.178 4.139 3.960 0.001 0.000 0.211 95 G C 0.473 174.982 174.900 -0.651 0.000 1.143 95 G CA 0.395 44.880 45.100 -1.025 0.000 0.788 95 G HN 0.340 nan 8.290 nan 0.000 0.534 96 A N -0.504 121.952 122.820 -0.606 0.000 2.294 96 A HA 0.738 5.059 4.320 0.001 0.000 0.330 96 A C -0.258 177.142 177.584 -0.306 0.000 1.133 96 A CA -0.331 51.308 52.037 -0.664 0.000 0.836 96 A CB 1.148 19.398 19.000 -1.251 0.000 1.190 96 A HN 0.033 nan 8.150 nan 0.000 0.492 97 T N 0.913 115.356 114.554 -0.186 0.000 2.772 97 T HA 0.667 5.017 4.350 0.001 0.000 0.288 97 T C 0.151 174.815 174.700 -0.061 0.000 0.994 97 T CA 0.627 62.670 62.100 -0.096 0.000 0.951 97 T CB 0.732 69.567 68.868 -0.053 0.000 0.933 97 T HN 2.161 nan 8.240 nan 0.000 0.447 98 G N 2.031 110.799 108.800 -0.054 0.000 2.570 98 G HA2 0.405 4.366 3.960 0.001 0.000 0.686 98 G HA3 0.405 4.366 3.960 0.001 0.000 0.686 98 G C 0.183 175.068 174.900 -0.026 0.000 1.257 98 G CA -0.278 44.805 45.100 -0.027 0.000 0.846 98 G HN 1.729 nan 8.290 nan 0.000 0.627 99 A N -0.719 122.096 122.820 -0.008 0.000 2.745 99 A HA 0.088 4.409 4.320 0.001 0.000 0.296 99 A C 1.401 178.982 177.584 -0.004 0.000 1.500 99 A CA 1.606 53.643 52.037 0.001 0.000 0.766 99 A CB -1.938 17.070 19.000 0.012 0.000 1.030 99 A HN 2.558 nan 8.150 nan 0.000 0.489 100 L N -3.978 117.239 121.223 -0.011 0.000 3.660 100 L HA -0.263 4.078 4.340 0.001 0.000 0.440 100 L C 1.594 178.448 176.870 -0.026 0.000 1.262 100 L CA 0.802 55.636 54.840 -0.011 0.000 0.837 100 L CB -1.993 40.070 42.059 0.006 0.000 1.689 100 L HN 2.334 nan 8.230 nan 0.000 0.890 101 G N -1.598 107.171 108.800 -0.052 0.000 2.162 101 G HA2 0.002 3.962 3.960 0.001 0.000 0.260 101 G HA3 0.002 3.962 3.960 0.001 0.000 0.260 101 G C 1.125 175.987 174.900 -0.065 0.000 0.976 101 G CA 0.695 45.744 45.100 -0.085 0.000 0.655 101 G HN 1.880 nan 8.290 nan 0.000 0.533 102 G N -1.448 107.340 108.800 -0.020 0.000 2.201 102 G HA2 0.172 4.133 3.960 0.001 0.000 0.212 102 G HA3 0.172 4.133 3.960 0.001 0.000 0.212 102 G C 1.603 176.537 174.900 0.057 0.000 0.994 102 G CA 1.180 46.303 45.100 0.039 0.000 0.644 102 G HN 1.960 nan 8.290 nan 0.000 0.508 103 A N 0.604 123.442 122.820 0.030 0.000 1.940 103 A HA 0.045 4.366 4.320 0.001 0.000 0.219 103 A C 2.017 179.624 177.584 0.039 0.000 1.176 103 A CA 2.502 54.561 52.037 0.036 0.000 0.631 103 A CB -0.428 18.583 19.000 0.019 0.000 0.814 103 A HN 0.548 nan 8.150 nan 0.000 0.446 104 K N -0.512 119.906 120.400 0.030 0.000 2.280 104 K HA 0.008 4.329 4.320 0.001 0.000 0.202 104 K C 1.067 177.688 176.600 0.035 0.000 1.047 104 K CA 1.011 57.314 56.287 0.028 0.000 0.942 104 K CB -0.180 32.333 32.500 0.021 0.000 0.739 104 K HN 0.544 nan 8.250 nan 0.000 0.457 105 L N -0.117 121.134 121.223 0.047 0.000 2.693 105 L HA 0.097 4.438 4.340 0.001 0.000 0.235 105 L C 0.906 177.816 176.870 0.067 0.000 1.127 105 L CA 0.202 55.074 54.840 0.054 0.000 0.914 105 L CB 0.808 42.902 42.059 0.058 0.000 1.193 105 L HN 0.120 nan 8.230 nan 0.000 0.502 106 T N -5.026 109.573 114.554 0.075 0.000 3.288 106 T HA 0.216 4.567 4.350 0.001 0.000 0.293 106 T C 0.455 175.206 174.700 0.085 0.000 1.008 106 T CA -0.510 61.646 62.100 0.093 0.000 0.929 106 T CB -0.291 68.655 68.868 0.129 0.000 1.152 106 T HN -0.049 nan 8.240 nan 0.000 0.517 107 N N 3.250 121.986 118.700 0.060 0.000 2.416 107 N HA 0.252 4.992 4.740 0.001 0.000 0.271 107 N C -0.196 175.342 175.510 0.047 0.000 1.245 107 N CA 0.128 53.205 53.050 0.045 0.000 0.940 107 N CB 1.371 39.871 38.487 0.023 0.000 1.175 107 N HN 0.521 nan 8.380 nan 0.000 0.483 108 V N 0.643 120.593 119.914 0.061 0.000 2.378 108 V HA 0.455 4.575 4.120 0.001 0.000 0.288 108 V C 0.215 176.338 176.094 0.048 0.000 1.016 108 V CA -1.258 61.081 62.300 0.063 0.000 0.840 108 V CB 1.444 33.321 31.823 0.090 0.000 0.994 108 V HN 0.311 nan 8.190 nan 0.000 0.431 109 N N 4.462 123.179 118.700 0.029 0.000 2.467 109 N HA 0.399 5.140 4.740 0.001 0.000 0.262 109 N C -2.682 172.849 175.510 0.035 0.000 1.234 109 N CA -1.432 51.627 53.050 0.015 0.000 0.952 109 N CB 0.725 39.216 38.487 0.007 0.000 1.158 109 N HN 0.437 nan 8.380 nan 0.000 0.463 110 P HA 0.020 nan 4.420 nan 0.000 0.262 110 P C 0.711 178.031 177.300 0.034 0.000 1.182 110 P CA 0.873 63.999 63.100 0.042 0.000 0.761 110 P CB 0.203 31.922 31.700 0.032 0.000 0.795 111 G N 1.458 110.280 108.800 0.037 0.000 2.157 111 G HA2 -0.210 3.750 3.960 0.001 0.000 0.248 111 G HA3 -0.210 3.750 3.960 0.001 0.000 0.248 111 G C -0.085 174.835 174.900 0.032 0.000 0.979 111 G CA -0.237 44.881 45.100 0.030 0.000 0.650 111 G HN 0.553 nan 8.290 nan 0.000 0.529 112 E N -0.244 119.981 120.200 0.040 0.000 2.299 112 E HA 0.639 4.990 4.350 0.001 0.000 0.265 112 E C 0.054 176.686 176.600 0.052 0.000 0.911 112 E CA -0.758 55.667 56.400 0.042 0.000 0.789 112 E CB 1.426 31.150 29.700 0.040 0.000 1.246 112 E HN 0.550 nan 8.360 nan 0.000 0.427 113 Q N -0.111 119.719 119.800 0.051 0.000 2.501 113 Q HA 0.858 5.199 4.340 0.001 0.000 0.288 113 Q C -1.695 174.341 176.000 0.060 0.000 1.051 113 Q CA -1.172 54.667 55.803 0.061 0.000 0.788 113 Q CB 2.246 31.017 28.738 0.056 0.000 1.469 113 Q HN 0.471 nan 8.270 nan 0.000 0.416 114 A N 0.578 123.441 122.820 0.072 0.000 2.587 114 A HA 0.803 5.123 4.320 0.001 0.000 0.293 114 A C -1.209 176.420 177.584 0.076 0.000 1.087 114 A CA -0.650 51.429 52.037 0.069 0.000 0.692 114 A CB 2.340 21.385 19.000 0.075 0.000 1.291 114 A HN 0.622 nan 8.150 nan 0.000 0.407 115 T N 1.382 115.976 114.554 0.067 0.000 2.840 115 T HA 0.552 4.903 4.350 0.001 0.000 0.287 115 T C -1.052 173.690 174.700 0.069 0.000 0.991 115 T CA -0.179 61.961 62.100 0.066 0.000 0.964 115 T CB 0.966 69.863 68.868 0.048 0.000 0.954 115 T HN 0.739 nan 8.240 nan 0.000 0.438 116 L N 3.145 124.419 121.223 0.085 0.000 2.346 116 L HA 0.733 5.074 4.340 0.001 0.000 0.276 116 L C -0.305 176.603 176.870 0.063 0.000 1.006 116 L CA -0.620 54.281 54.840 0.100 0.000 0.817 116 L CB 1.445 43.601 42.059 0.163 0.000 1.272 116 L HN 0.544 nan 8.230 nan 0.000 0.421 117 R N 4.190 124.727 120.500 0.062 0.000 2.562 117 R HA 0.714 5.054 4.340 0.001 0.000 0.298 117 R C -1.793 174.572 176.300 0.109 0.000 0.961 117 R CA -0.558 55.543 56.100 0.001 0.000 0.881 117 R CB 1.330 31.625 30.300 -0.009 0.000 1.159 117 R HN 0.680 nan 8.270 nan 0.000 0.450 118 F N 0.171 120.091 119.950 -0.051 0.000 2.631 118 F HA 0.465 4.992 4.527 0.001 0.000 0.308 118 F C -1.323 174.416 175.800 -0.102 0.000 1.097 118 F CA -1.275 56.685 58.000 -0.066 0.000 0.952 118 F CB 1.225 40.130 39.000 -0.158 0.000 1.307 118 F HN 0.284 nan 8.300 nan 0.000 0.450 119 K N 2.015 122.425 120.400 0.017 0.000 2.312 119 K HA 0.656 4.976 4.320 0.001 0.000 0.287 119 K C -0.304 176.189 176.600 -0.178 0.000 1.062 119 K CA -0.381 55.666 56.287 -0.400 0.000 0.934 119 K CB 1.100 33.349 32.500 -0.418 0.000 1.027 119 K HN 0.916 nan 8.250 nan 0.000 0.478 120 A N 4.826 127.457 122.820 -0.315 0.000 3.056 120 A HA 0.062 4.382 4.320 0.001 0.000 0.274 120 A C 0.129 177.624 177.584 -0.149 0.000 1.661 120 A CA -0.443 51.501 52.037 -0.155 0.000 1.363 120 A CB -0.367 18.532 19.000 -0.168 0.000 1.139 120 A HN 0.874 nan 8.150 nan 0.000 0.598 121 D N 0.195 120.517 120.400 -0.129 0.000 2.328 121 D HA 0.037 4.677 4.640 0.001 0.000 0.221 121 D C 0.368 176.655 176.300 -0.022 0.000 1.072 121 D CA 0.225 54.172 54.000 -0.090 0.000 0.850 121 D CB 0.116 40.862 40.800 -0.090 0.000 0.922 121 D HN 0.467 nan 8.370 nan 0.000 0.516 122 R N 0.206 120.704 120.500 -0.003 0.000 2.575 122 R HA 0.411 4.751 4.340 0.001 0.000 0.293 122 R C -0.518 175.927 176.300 0.242 0.000 0.983 122 R CA -0.626 55.543 56.100 0.115 0.000 0.887 122 R CB 1.998 32.395 30.300 0.162 0.000 1.184 122 R HN 0.071 nan 8.270 nan 0.000 0.445 123 S N 1.034 116.864 115.700 0.216 0.000 2.580 123 S HA 0.827 5.297 4.470 0.001 0.000 0.274 123 S C 0.455 175.102 174.600 0.078 0.000 1.329 123 S CA 0.143 58.482 58.200 0.231 0.000 1.036 123 S CB 1.605 64.939 63.200 0.223 0.000 0.919 123 S HN 0.910 nan 8.310 nan 0.000 0.515 124 G N 1.026 109.748 108.800 -0.130 0.000 2.368 124 G HA2 0.353 4.314 3.960 0.001 0.000 0.302 124 G HA3 0.353 4.314 3.960 0.001 0.000 0.302 124 G C -0.661 173.802 174.900 -0.728 0.000 1.329 124 G CA -0.421 44.032 45.100 -1.077 0.000 0.935 124 G HN 1.405 nan 8.290 nan 0.000 0.590 125 T N -1.297 112.714 114.554 -0.905 0.000 2.771 125 T HA 0.720 5.070 4.350 0.001 0.000 0.291 125 T C -0.751 173.663 174.700 -0.477 0.000 0.954 125 T CA -0.336 61.527 62.100 -0.396 0.000 1.045 125 T CB 0.904 69.612 68.868 -0.267 0.000 0.917 125 T HN 0.609 nan 8.240 nan 0.000 0.484 126 F N 1.393 121.301 119.950 -0.070 0.000 2.540 126 F HA 0.490 5.018 4.527 0.002 0.000 0.317 126 F C 0.074 175.841 175.800 -0.054 0.000 1.104 126 F CA -1.400 56.593 58.000 -0.012 0.000 0.913 126 F CB 1.852 40.890 39.000 0.064 0.000 1.170 126 F HN 0.360 nan 8.300 nan 0.000 0.450 127 V N 3.569 123.485 119.914 0.004 0.000 2.655 127 V HA -0.006 4.115 4.120 0.001 0.000 0.300 127 V C -0.528 175.372 176.094 -0.323 0.000 1.044 127 V CA -0.061 62.073 62.300 -0.276 0.000 1.095 127 V CB 0.027 31.574 31.823 -0.460 0.000 0.952 127 V HN 0.634 nan 8.190 nan 0.000 0.485 128 Y N 3.623 123.698 120.300 -0.376 0.000 2.446 128 Y HA 0.856 5.408 4.550 0.003 0.000 0.338 128 Y C -0.360 175.291 175.900 -0.416 0.000 1.055 128 Y CA -1.290 56.434 58.100 -0.627 0.000 1.101 128 Y CB 1.297 39.060 38.460 -1.162 0.000 1.221 128 Y HN 0.852 nan 8.280 nan 0.000 0.460 129 H N 0.196 119.143 119.070 -0.206 0.000 3.017 129 H HA 0.500 5.057 4.556 0.002 0.000 0.346 129 H C -1.434 174.020 175.328 0.209 0.000 1.286 129 H CA -1.600 54.461 56.048 0.022 0.000 1.120 129 H CB 0.769 30.518 29.762 -0.021 0.000 1.860 129 H HN 1.105 nan 8.280 nan 0.000 0.542 130 C N 1.684 121.307 119.300 0.539 0.000 2.644 130 C HA 0.753 5.213 4.460 0.001 0.000 0.417 130 C C 0.696 175.893 174.990 0.345 0.000 1.304 130 C CA 0.631 59.882 59.018 0.389 0.000 2.035 130 C CB -1.138 26.777 27.740 0.291 0.000 2.673 130 C HN 0.932 nan 8.230 nan 0.000 0.602 131 A N 6.923 129.851 122.820 0.181 0.000 3.300 131 A HA 0.539 4.860 4.320 0.001 0.000 0.300 131 A C -2.894 174.700 177.584 0.016 0.000 1.099 131 A CA -0.749 51.375 52.037 0.145 0.000 0.846 131 A CB 0.236 19.353 19.000 0.194 0.000 1.255 131 A HN 0.732 nan 8.150 nan 0.000 0.519 132 P HA 0.217 nan 4.420 nan 0.000 0.281 132 P C -0.052 177.199 177.300 -0.082 0.000 1.252 132 P CA -0.095 62.911 63.100 -0.157 0.000 0.778 132 P CB 0.669 32.134 31.700 -0.392 0.000 0.895 133 E N 2.223 122.401 120.200 -0.037 0.000 2.608 133 E HA 0.097 4.447 4.350 0.001 0.000 0.259 133 E C 1.199 177.799 176.600 -0.001 0.000 0.951 133 E CA 1.143 57.540 56.400 -0.006 0.000 0.945 133 E CB -0.440 29.258 29.700 -0.003 0.000 0.916 133 E HN 0.797 nan 8.360 nan 0.000 0.477 134 G N 3.961 112.777 108.800 0.027 0.000 2.212 134 G HA2 -0.299 3.662 3.960 0.001 0.000 0.266 134 G HA3 -0.299 3.662 3.960 0.001 0.000 0.266 134 G C 0.543 175.501 174.900 0.096 0.000 0.978 134 G CA 0.768 45.896 45.100 0.046 0.000 0.632 134 G HN 0.628 nan 8.290 nan 0.000 0.537 135 M N -1.126 118.539 119.600 0.107 0.000 3.017 135 M HA 0.560 5.040 4.480 0.001 0.000 0.423 135 M C 1.134 177.594 176.300 0.266 0.000 1.395 135 M CA -0.425 55.035 55.300 0.266 0.000 0.816 135 M CB 0.448 33.292 32.600 0.407 0.000 1.440 135 M HN -0.093 nan 8.290 nan 0.000 0.506 136 V N 1.873 121.883 119.914 0.161 0.000 2.233 136 V HA -0.106 4.014 4.120 0.001 0.000 0.247 136 V C -0.285 175.924 176.094 0.192 0.000 1.050 136 V CA 2.261 64.650 62.300 0.149 0.000 1.010 136 V CB -1.701 30.195 31.823 0.122 0.000 0.637 136 V HN 0.385 nan 8.190 nan 0.000 0.444 137 P HA -0.191 nan 4.420 nan 0.000 0.217 137 P C 1.412 178.861 177.300 0.248 0.000 1.150 137 P CA 1.624 64.810 63.100 0.143 0.000 0.832 137 P CB -0.210 31.536 31.700 0.077 0.000 0.787 138 W N 1.089 122.472 121.300 0.138 0.000 2.335 138 W HA -0.179 4.482 4.660 0.002 0.000 0.311 138 W C 2.424 179.049 176.519 0.177 0.000 1.213 138 W CA 1.632 59.075 57.345 0.163 0.000 1.274 138 W CB -1.387 28.239 29.460 0.277 0.000 1.148 138 W HN 0.115 nan 8.180 nan 0.000 0.498 139 H N -1.304 117.770 119.070 0.007 0.000 2.389 139 H HA -0.134 4.422 4.556 0.000 0.000 0.299 139 H C 2.181 177.476 175.328 -0.054 0.000 1.081 139 H CA 1.932 57.885 56.048 -0.159 0.000 1.345 139 H CB -0.377 29.365 29.762 -0.034 0.000 1.393 139 H HN 0.026 nan 8.280 nan 0.000 0.520 140 V N 1.194 121.200 119.914 0.153 0.000 2.270 140 V HA -0.216 3.905 4.120 0.001 0.000 0.245 140 V C 2.877 179.050 176.094 0.132 0.000 1.043 140 V CA 1.692 64.055 62.300 0.105 0.000 1.014 140 V CB -0.574 31.235 31.823 -0.023 0.000 0.645 140 V HN 0.388 nan 8.190 nan 0.000 0.447 141 V N -2.074 117.929 119.914 0.149 0.000 2.759 141 V HA -0.121 4.000 4.120 0.001 0.000 0.256 141 V C 2.026 178.229 176.094 0.182 0.000 1.080 141 V CA 2.112 64.549 62.300 0.229 0.000 1.101 141 V CB -0.711 31.307 31.823 0.326 0.000 0.698 141 V HN 0.468 nan 8.190 nan 0.000 0.477 142 S N 0.523 116.241 115.700 0.030 0.000 2.561 142 S HA 0.397 4.868 4.470 0.001 0.000 0.225 142 S C 1.533 176.049 174.600 -0.139 0.000 0.977 142 S CA 0.971 59.110 58.200 -0.102 0.000 0.926 142 S CB 0.297 63.276 63.200 -0.367 0.000 0.769 142 S HN 1.290 nan 8.310 nan 0.000 0.533 143 G N 0.642 109.417 108.800 -0.042 0.000 2.273 143 G HA2 -0.125 3.835 3.960 0.001 0.000 0.162 143 G HA3 -0.125 3.835 3.960 0.001 0.000 0.162 143 G C 0.171 175.103 174.900 0.054 0.000 1.006 143 G CA -0.596 44.429 45.100 -0.126 0.000 0.704 143 G HN 0.320 nan 8.290 nan 0.000 0.487 144 M N 2.873 122.522 119.600 0.082 0.000 3.422 144 M HA 0.426 4.906 4.480 0.001 0.000 0.248 144 M C 0.475 177.043 176.300 0.446 0.000 1.433 144 M CA 0.483 55.876 55.300 0.155 0.000 1.592 144 M CB -0.564 31.987 32.600 -0.081 0.000 1.078 144 M HN 0.617 nan 8.290 nan 0.000 0.578 145 S N -0.533 115.383 115.700 0.361 0.000 2.570 145 S HA 0.983 5.454 4.470 0.001 0.000 0.270 145 S C -0.461 173.957 174.600 -0.303 0.000 1.149 145 S CA -0.400 57.792 58.200 -0.013 0.000 0.837 145 S CB 2.633 65.802 63.200 -0.051 0.000 1.124 145 S HN 0.604 nan 8.310 nan 0.000 0.465 146 G N 0.063 108.257 108.800 -1.009 0.000 2.561 146 G HA2 0.645 4.606 3.960 0.001 0.000 0.310 146 G HA3 0.645 4.606 3.960 0.001 0.000 0.310 146 G C -1.608 172.772 174.900 -0.868 0.000 1.292 146 G CA -0.536 44.022 45.100 -0.904 0.000 0.811 146 G HN 0.902 nan 8.290 nan 0.000 0.482 147 T N 0.403 114.779 114.554 -0.296 0.000 2.841 147 T HA 0.536 4.887 4.350 0.001 0.000 0.283 147 T C -1.041 173.791 174.700 0.221 0.000 1.000 147 T CA -0.283 61.796 62.100 -0.036 0.000 0.977 147 T CB 1.744 70.587 68.868 -0.042 0.000 0.979 147 T HN 0.610 nan 8.240 nan 0.000 0.446 148 L N 3.979 125.376 121.223 0.291 0.000 2.265 148 L HA 0.671 5.011 4.340 0.001 0.000 0.289 148 L C -0.432 176.560 176.870 0.204 0.000 1.033 148 L CA -0.454 54.541 54.840 0.260 0.000 0.814 148 L CB 0.850 43.140 42.059 0.385 0.000 1.203 148 L HN 0.730 nan 8.230 nan 0.000 0.423 149 M N 5.836 125.491 119.600 0.092 0.000 2.129 149 M HA 0.494 4.975 4.480 0.001 0.000 0.348 149 M C -1.446 174.901 176.300 0.078 0.000 1.116 149 M CA -0.555 54.791 55.300 0.077 0.000 1.022 149 M CB 1.084 33.678 32.600 -0.009 0.000 1.599 149 M HN 0.425 nan 8.290 nan 0.000 0.449 150 V N 7.204 127.222 119.914 0.174 0.000 2.294 150 V HA 0.341 4.462 4.120 0.001 0.000 0.272 150 V C -0.111 176.089 176.094 0.176 0.000 1.027 150 V CA -0.625 61.757 62.300 0.138 0.000 0.823 150 V CB 0.782 32.723 31.823 0.197 0.000 1.030 150 V HN 0.818 nan 8.190 nan 0.000 0.457 151 L N 7.215 128.434 121.223 -0.007 0.000 2.371 151 L HA 0.408 4.749 4.340 0.001 0.000 0.272 151 L C -2.158 174.746 176.870 0.057 0.000 1.124 151 L CA -1.675 53.145 54.840 -0.033 0.000 0.816 151 L CB 1.294 43.212 42.059 -0.235 0.000 1.129 151 L HN 0.369 nan 8.230 nan 0.000 0.448 152 P HA 0.081 nan 4.420 nan 0.000 0.269 152 P C 0.102 177.483 177.300 0.136 0.000 1.209 152 P CA -0.281 62.870 63.100 0.084 0.000 0.776 152 P CB 0.615 32.334 31.700 0.031 0.000 0.876 153 R N 1.552 122.126 120.500 0.124 0.000 2.127 153 R HA -0.179 4.162 4.340 0.001 0.000 0.238 153 R C 0.942 177.269 176.300 0.044 0.000 1.134 153 R CA 1.638 57.797 56.100 0.098 0.000 0.975 153 R CB -0.322 29.997 30.300 0.032 0.000 0.865 153 R HN 0.443 nan 8.270 nan 0.000 0.447 154 D N -0.500 119.916 120.400 0.027 0.000 2.358 154 D HA 0.171 4.812 4.640 0.001 0.000 0.224 154 D C -0.016 176.277 176.300 -0.012 0.000 1.123 154 D CA 0.804 54.803 54.000 -0.002 0.000 0.833 154 D CB 0.355 41.150 40.800 -0.009 0.000 0.946 154 D HN 0.440 nan 8.370 nan 0.000 0.505 155 G N -0.090 108.710 108.800 0.000 0.000 2.782 155 G HA2 -0.248 3.713 3.960 0.001 0.000 0.228 155 G HA3 -0.248 3.713 3.960 0.001 0.000 0.228 155 G C -0.331 174.500 174.900 -0.116 0.000 1.372 155 G CA -0.425 44.643 45.100 -0.054 0.000 0.862 155 G HN 0.259 nan 8.290 nan 0.000 0.547 156 L N 0.344 121.460 121.223 -0.179 0.000 2.417 156 L HA 0.525 4.866 4.340 0.001 0.000 0.268 156 L C 0.547 177.378 176.870 -0.065 0.000 1.158 156 L CA -0.352 54.358 54.840 -0.218 0.000 0.819 156 L CB 0.716 42.610 42.059 -0.276 0.000 1.112 156 L HN 0.432 nan 8.230 nan 0.000 0.458 157 K N 1.360 121.769 120.400 0.015 0.000 2.426 157 K HA 0.327 4.648 4.320 0.001 0.000 0.251 157 K C -1.004 175.555 176.600 -0.067 0.000 0.941 157 K CA -0.844 55.431 56.287 -0.022 0.000 0.808 157 K CB 2.140 34.639 32.500 -0.002 0.000 1.265 157 K HN 0.597 nan 8.250 nan 0.000 0.432 158 D N 0.933 121.153 120.400 -0.301 0.000 2.433 158 D HA 0.192 4.833 4.640 0.001 0.000 0.255 158 D C -1.754 174.371 176.300 -0.292 0.000 1.226 158 D CA -1.611 52.035 54.000 -0.589 0.000 1.015 158 D CB 0.221 40.428 40.800 -0.987 0.000 1.091 158 D HN 0.062 nan 8.370 nan 0.000 0.527 159 P HA -0.078 nan 4.420 nan 0.000 0.221 159 P C 0.621 177.894 177.300 -0.045 0.000 1.145 159 P CA 1.306 64.360 63.100 -0.076 0.000 0.795 159 P CB 0.159 31.858 31.700 -0.002 0.000 0.775 160 Q N -1.713 118.046 119.800 -0.067 0.000 2.280 160 Q HA 0.336 4.677 4.340 0.001 0.000 0.201 160 Q C 1.321 177.297 176.000 -0.041 0.000 0.890 160 Q CA 0.620 56.402 55.803 -0.035 0.000 0.947 160 Q CB -0.616 28.110 28.738 -0.020 0.000 1.081 160 Q HN 0.171 nan 8.270 nan 0.000 0.502 161 G N 0.312 109.078 108.800 -0.058 0.000 2.143 161 G HA2 -0.319 3.641 3.960 0.001 0.000 0.249 161 G HA3 -0.319 3.641 3.960 0.001 0.000 0.249 161 G C -0.054 174.812 174.900 -0.057 0.000 0.981 161 G CA 0.095 45.169 45.100 -0.043 0.000 0.665 161 G HN 0.269 nan 8.290 nan 0.000 0.528 162 K N 1.254 121.602 120.400 -0.087 0.000 2.202 162 K HA 0.429 4.750 4.320 0.001 0.000 0.264 162 K C -2.135 174.405 176.600 -0.101 0.000 1.010 162 K CA -1.539 54.700 56.287 -0.081 0.000 0.940 162 K CB 1.036 33.491 32.500 -0.076 0.000 0.983 162 K HN 0.093 nan 8.250 nan 0.000 0.475 163 P HA 0.137 nan 4.420 nan 0.000 0.275 163 P C -0.864 176.403 177.300 -0.054 0.000 1.227 163 P CA 0.100 63.168 63.100 -0.054 0.000 0.781 163 P CB 0.682 32.363 31.700 -0.033 0.000 0.906 164 L N 3.185 124.380 121.223 -0.047 0.000 2.354 164 L HA 0.612 4.953 4.340 0.001 0.000 0.264 164 L C 0.392 177.296 176.870 0.058 0.000 1.008 164 L CA -0.794 54.032 54.840 -0.024 0.000 0.819 164 L CB 2.117 44.113 42.059 -0.106 0.000 1.339 164 L HN 0.621 nan 8.230 nan 0.000 0.420 165 H N 0.169 119.224 119.070 -0.025 0.000 2.990 165 H HA 0.445 5.002 4.556 0.001 0.000 0.336 165 H C -2.037 173.305 175.328 0.024 0.000 1.306 165 H CA -0.821 55.167 56.048 -0.101 0.000 1.118 165 H CB 1.658 31.317 29.762 -0.171 0.000 1.856 165 H HN 0.507 nan 8.280 nan 0.000 0.538 166 Y N -0.611 119.642 120.300 -0.079 0.000 2.485 166 Y HA 0.433 4.983 4.550 0.001 0.000 0.345 166 Y C -0.006 175.938 175.900 0.073 0.000 0.998 166 Y CA -1.104 56.935 58.100 -0.101 0.000 1.059 166 Y CB 1.284 39.716 38.460 -0.047 0.000 1.234 166 Y HN 0.445 nan 8.280 nan 0.000 0.461 167 D N 0.762 121.263 120.400 0.168 0.000 2.346 167 D HA 0.056 4.696 4.640 0.001 0.000 0.206 167 D C 0.134 176.490 176.300 0.093 0.000 1.001 167 D CA 0.748 54.822 54.000 0.123 0.000 0.871 167 D CB 0.458 41.332 40.800 0.123 0.000 0.943 167 D HN 0.504 nan 8.370 nan 0.000 0.518 168 R N 0.268 120.850 120.500 0.138 0.000 2.604 168 R HA 0.576 4.916 4.340 0.001 0.000 0.270 168 R C -2.021 174.244 176.300 -0.058 0.000 1.052 168 R CA -0.546 55.546 56.100 -0.012 0.000 0.902 168 R CB 1.686 31.925 30.300 -0.102 0.000 1.233 168 R HN -0.132 nan 8.270 nan 0.000 0.455 169 A N 3.325 126.019 122.820 -0.210 0.000 2.355 169 A HA 0.755 5.076 4.320 0.001 0.000 0.317 169 A C -1.731 175.613 177.584 -0.400 0.000 1.094 169 A CA -0.465 51.409 52.037 -0.271 0.000 0.764 169 A CB 0.837 19.746 19.000 -0.152 0.000 1.230 169 A HN 0.557 nan 8.150 nan 0.000 0.448 170 Y N -0.207 120.063 120.300 -0.049 0.000 2.536 170 Y HA 0.711 5.261 4.550 0.001 0.000 0.347 170 Y C 0.555 176.411 175.900 -0.073 0.000 1.000 170 Y CA -0.595 57.479 58.100 -0.044 0.000 1.051 170 Y CB 2.620 41.050 38.460 -0.050 0.000 1.259 170 Y HN 0.576 nan 8.280 nan 0.000 0.468 171 T N 3.508 118.138 114.554 0.126 0.000 2.812 171 T HA 0.720 5.071 4.350 0.001 0.000 0.282 171 T C -1.358 173.323 174.700 -0.032 0.000 0.990 171 T CA -0.385 61.726 62.100 0.019 0.000 0.960 171 T CB 0.008 68.885 68.868 0.014 0.000 0.948 171 T HN 0.395 nan 8.240 nan 0.000 0.438 172 I N 4.243 124.726 120.570 -0.144 0.000 2.418 172 I HA 0.560 4.730 4.170 0.001 0.000 0.287 172 I C 0.667 176.543 176.117 -0.402 0.000 1.008 172 I CA -0.359 60.755 61.300 -0.310 0.000 1.104 172 I CB 2.033 39.708 38.000 -0.542 0.000 1.264 172 I HN 0.719 nan 8.210 nan 0.000 0.438 173 G N 4.201 112.874 108.800 -0.211 0.000 2.372 173 G HA2 0.573 4.534 3.960 0.001 0.000 0.323 173 G HA3 0.573 4.534 3.960 0.001 0.000 0.323 173 G C -1.010 173.766 174.900 -0.206 0.000 1.152 173 G CA -0.384 44.581 45.100 -0.224 0.000 0.906 173 G HN 0.592 nan 8.290 nan 0.000 0.460 174 E N 1.754 121.691 120.200 -0.438 0.000 2.158 174 E HA 0.541 4.892 4.350 0.001 0.000 0.271 174 E C -1.396 174.972 176.600 -0.387 0.000 0.911 174 E CA -0.730 55.616 56.400 -0.090 0.000 0.767 174 E CB 1.063 30.860 29.700 0.162 0.000 1.120 174 E HN 0.264 nan 8.360 nan 0.000 0.405 175 F N 3.957 123.944 119.950 0.062 0.000 2.445 175 F HA 0.179 4.706 4.527 0.001 0.000 0.348 175 F C -0.344 175.454 175.800 -0.004 0.000 1.125 175 F CA -1.115 56.897 58.000 0.020 0.000 0.983 175 F CB 1.236 40.236 39.000 -0.000 0.000 1.198 175 F HN 0.356 nan 8.300 nan 0.000 0.436 176 D N 5.020 125.475 120.400 0.091 0.000 2.339 176 D HA 0.236 4.877 4.640 0.001 0.000 0.256 176 D C -0.370 175.863 176.300 -0.112 0.000 1.214 176 D CA 0.036 54.015 54.000 -0.035 0.000 0.877 176 D CB 1.208 42.010 40.800 0.003 0.000 1.111 176 D HN 0.382 nan 8.370 nan 0.000 0.478 177 L N 1.737 122.810 121.223 -0.251 0.000 2.334 177 L HA 0.352 4.693 4.340 0.001 0.000 0.272 177 L C -0.598 175.991 176.870 -0.468 0.000 1.020 177 L CA -1.158 53.574 54.840 -0.179 0.000 0.812 177 L CB 1.093 43.115 42.059 -0.062 0.000 1.264 177 L HN 0.356 nan 8.230 nan 0.000 0.439 178 Y N 2.323 122.691 120.300 0.114 0.000 2.511 178 Y HA 0.354 4.904 4.550 0.001 0.000 0.356 178 Y C -0.216 175.767 175.900 0.138 0.000 1.002 178 Y CA -0.725 57.446 58.100 0.120 0.000 1.127 178 Y CB 0.472 38.988 38.460 0.093 0.000 1.137 178 Y HN 0.252 nan 8.280 nan 0.000 0.652 179 I N 3.529 124.230 120.570 0.219 0.000 2.396 179 I HA 0.248 4.418 4.170 0.001 0.000 0.289 179 I C -2.310 174.038 176.117 0.384 0.000 1.056 179 I CA -2.775 58.669 61.300 0.240 0.000 1.365 179 I CB 0.463 38.479 38.000 0.028 0.000 1.407 179 I HN 0.171 nan 8.210 nan 0.000 0.509 180 P HA 0.248 nan 4.420 nan 0.000 0.272 180 P C -0.624 176.846 177.300 0.284 0.000 1.230 180 P CA -0.312 62.967 63.100 0.297 0.000 0.788 180 P CB 0.814 32.696 31.700 0.302 0.000 0.949 181 K N 0.527 121.004 120.400 0.130 0.000 2.328 181 K HA 0.644 4.965 4.320 0.001 0.000 0.246 181 K C 0.360 176.957 176.600 -0.004 0.000 0.955 181 K CA -0.850 55.434 56.287 -0.006 0.000 0.817 181 K CB 1.961 34.378 32.500 -0.139 0.000 1.208 181 K HN 0.528 nan 8.250 nan 0.000 0.432 182 G N 0.990 109.768 108.800 -0.036 0.000 2.543 182 G HA2 0.200 4.161 3.960 0.001 0.000 0.290 182 G HA3 0.200 4.161 3.960 0.001 0.000 0.290 182 G C -1.789 173.089 174.900 -0.037 0.000 1.310 182 G CA -1.215 43.868 45.100 -0.029 0.000 1.025 182 G HN 0.314 nan 8.290 nan 0.000 0.502 183 P HA -0.079 nan 4.420 nan 0.000 0.217 183 P C 1.197 178.475 177.300 -0.037 0.000 1.148 183 P CA 1.493 64.577 63.100 -0.027 0.000 0.828 183 P CB 0.124 31.813 31.700 -0.019 0.000 0.783 184 D N -1.616 118.759 120.400 -0.042 0.000 2.378 184 D HA 0.012 4.652 4.640 0.001 0.000 0.227 184 D C 1.468 177.728 176.300 -0.067 0.000 1.012 184 D CA 0.928 54.900 54.000 -0.047 0.000 0.905 184 D CB -1.095 39.680 40.800 -0.041 0.000 0.895 184 D HN 0.245 nan 8.370 nan 0.000 0.532 185 G N 0.023 108.771 108.800 -0.087 0.000 2.179 185 G HA2 -0.314 3.646 3.960 0.001 0.000 0.260 185 G HA3 -0.314 3.646 3.960 0.001 0.000 0.260 185 G C 0.136 174.913 174.900 -0.205 0.000 0.977 185 G CA 0.316 45.335 45.100 -0.134 0.000 0.641 185 G HN 0.493 nan 8.290 nan 0.000 0.533 186 K N -0.224 120.082 120.400 -0.156 0.000 2.144 186 K HA 0.486 4.807 4.320 0.001 0.000 0.270 186 K C -0.065 176.434 176.600 -0.168 0.000 1.005 186 K CA -0.812 55.381 56.287 -0.157 0.000 0.932 186 K CB 0.839 33.303 32.500 -0.060 0.000 1.021 186 K HN 0.135 nan 8.250 nan 0.000 0.462 187 Y N 1.856 122.162 120.300 0.011 0.000 2.597 187 Y HA -0.039 4.512 4.550 0.002 0.000 0.336 187 Y C 0.915 176.791 175.900 -0.039 0.000 1.216 187 Y CA 0.407 58.519 58.100 0.020 0.000 1.463 187 Y CB 0.309 38.806 38.460 0.061 0.000 1.303 187 Y HN 0.224 nan 8.280 nan 0.000 0.576 188 K N 2.169 122.625 120.400 0.093 0.000 2.237 188 K HA 0.118 4.439 4.320 0.001 0.000 0.270 188 K C -0.860 175.581 176.600 -0.265 0.000 1.015 188 K CA -0.508 55.668 56.287 -0.185 0.000 0.949 188 K CB 0.614 32.889 32.500 -0.373 0.000 0.976 188 K HN 0.559 nan 8.250 nan 0.000 0.472 189 D N 1.985 122.176 120.400 -0.349 0.000 2.408 189 D HA 0.199 4.840 4.640 0.001 0.000 0.243 189 D C -1.483 174.614 176.300 -0.340 0.000 1.075 189 D CA -0.458 53.408 54.000 -0.222 0.000 0.832 189 D CB 0.530 41.279 40.800 -0.086 0.000 1.162 189 D HN 0.225 nan 8.370 nan 0.000 0.515 190 Y N 1.759 122.089 120.300 0.049 0.000 2.360 190 Y HA 0.487 5.037 4.550 0.001 0.000 0.337 190 Y C 1.382 177.308 175.900 0.044 0.000 1.039 190 Y CA -0.874 57.257 58.100 0.052 0.000 1.109 190 Y CB 2.093 40.595 38.460 0.071 0.000 1.201 190 Y HN 0.515 nan 8.280 nan 0.000 0.458 191 A N 1.810 124.736 122.820 0.177 0.000 1.933 191 A HA -0.031 4.289 4.320 0.001 0.000 0.218 191 A C 1.053 178.707 177.584 0.117 0.000 1.175 191 A CA 1.915 54.020 52.037 0.113 0.000 0.628 191 A CB -0.622 18.429 19.000 0.084 0.000 0.814 191 A HN 0.730 nan 8.150 nan 0.000 0.444 192 T N -5.411 109.233 114.554 0.150 0.000 2.901 192 T HA 0.489 4.840 4.350 0.001 0.000 0.293 192 T C 0.594 175.377 174.700 0.138 0.000 1.084 192 T CA -0.154 62.018 62.100 0.120 0.000 1.008 192 T CB 1.013 69.937 68.868 0.094 0.000 1.170 192 T HN 0.170 nan 8.240 nan 0.000 0.509 193 L N 1.865 123.162 121.223 0.124 0.000 2.017 193 L HA 0.181 4.521 4.340 0.001 0.000 0.208 193 L C 2.797 179.833 176.870 0.277 0.000 1.073 193 L CA 2.643 57.590 54.840 0.179 0.000 0.745 193 L CB -1.426 40.699 42.059 0.109 0.000 0.894 193 L HN 0.955 nan 8.230 nan 0.000 0.432 194 A N -0.924 122.017 122.820 0.202 0.000 1.940 194 A HA -0.250 4.071 4.320 0.001 0.000 0.219 194 A C 2.191 179.795 177.584 0.034 0.000 1.176 194 A CA 1.906 54.029 52.037 0.143 0.000 0.631 194 A CB -0.678 18.367 19.000 0.075 0.000 0.814 194 A HN 0.630 nan 8.150 nan 0.000 0.446 195 E N 0.051 120.270 120.200 0.032 0.000 2.268 195 E HA -0.119 4.232 4.350 0.001 0.000 0.195 195 E C 2.150 178.585 176.600 -0.275 0.000 0.995 195 E CA 1.097 57.492 56.400 -0.008 0.000 0.836 195 E CB -0.098 29.682 29.700 0.135 0.000 0.763 195 E HN 0.823 nan 8.360 nan 0.000 0.491 196 S N -0.345 115.069 115.700 -0.478 0.000 2.489 196 S HA -0.134 4.336 4.470 0.001 0.000 0.228 196 S C 1.805 176.071 174.600 -0.557 0.000 0.995 196 S CA 0.096 57.662 58.200 -1.056 0.000 0.934 196 S CB -0.284 62.553 63.200 -0.605 0.000 0.771 196 S HN 0.372 nan 8.310 nan 0.000 0.522 197 Y N 2.981 122.943 120.300 -0.563 0.000 2.070 197 Y HA 0.004 4.555 4.550 0.002 0.000 0.280 197 Y C 2.502 178.057 175.900 -0.574 0.000 1.148 197 Y CA 1.608 59.185 58.100 -0.873 0.000 1.125 197 Y CB -1.135 36.693 38.460 -1.053 0.000 0.975 197 Y HN 0.265 nan 8.280 nan 0.000 0.492 198 G N -0.203 108.350 108.800 -0.412 0.000 2.446 198 G HA2 -0.290 3.671 3.960 0.001 0.000 0.217 198 G HA3 -0.290 3.671 3.960 0.001 0.000 0.217 198 G C 1.328 176.039 174.900 -0.315 0.000 1.168 198 G CA 1.237 46.123 45.100 -0.357 0.000 0.771 198 G HN 0.437 nan 8.290 nan 0.000 0.551 199 D N 0.125 120.401 120.400 -0.207 0.000 2.117 199 D HA -0.067 4.574 4.640 0.001 0.000 0.197 199 D C 2.740 178.974 176.300 -0.111 0.000 0.987 199 D CA 1.464 55.414 54.000 -0.084 0.000 0.829 199 D CB -0.605 40.242 40.800 0.078 0.000 0.961 199 D HN 0.240 nan 8.370 nan 0.000 0.460 200 T N 0.520 114.946 114.554 -0.214 0.000 2.777 200 T HA -0.080 4.270 4.350 0.001 0.000 0.266 200 T C 2.268 176.837 174.700 -0.218 0.000 1.040 200 T CA 0.650 62.666 62.100 -0.140 0.000 1.141 200 T CB -0.303 68.496 68.868 -0.115 0.000 0.868 200 T HN -0.026 nan 8.240 nan 0.000 0.444 201 V N 1.604 121.247 119.914 -0.451 0.000 2.392 201 V HA -0.256 3.865 4.120 0.001 0.000 0.249 201 V C 2.621 178.576 176.094 -0.232 0.000 1.059 201 V CA 1.978 64.035 62.300 -0.407 0.000 1.051 201 V CB -0.727 30.747 31.823 -0.582 0.000 0.658 201 V HN 0.500 nan 8.190 nan 0.000 0.455 202 Q N -0.211 119.481 119.800 -0.180 0.000 2.084 202 Q HA -0.186 4.155 4.340 0.001 0.000 0.202 202 Q C 2.182 178.155 176.000 -0.044 0.000 0.978 202 Q CA 2.373 58.120 55.803 -0.094 0.000 0.844 202 Q CB -0.111 28.589 28.738 -0.063 0.000 0.898 202 Q HN 0.528 nan 8.270 nan 0.000 0.426 203 V N 0.699 120.612 119.914 -0.003 0.000 2.295 203 V HA -0.310 3.811 4.120 0.001 0.000 0.246 203 V C 2.360 178.486 176.094 0.053 0.000 1.049 203 V CA 2.054 64.410 62.300 0.093 0.000 1.024 203 V CB -0.630 31.317 31.823 0.206 0.000 0.648 203 V HN 0.458 nan 8.190 nan 0.000 0.447 204 M N -0.396 119.118 119.600 -0.144 0.000 2.082 204 M HA -0.251 4.229 4.480 0.001 0.000 0.258 204 M C 2.393 178.524 176.300 -0.282 0.000 1.069 204 M CA 2.011 56.999 55.300 -0.519 0.000 1.102 204 M CB -0.573 31.736 32.600 -0.485 0.000 1.336 204 M HN 0.190 nan 8.290 nan 0.000 0.404 205 R N -0.239 120.169 120.500 -0.154 0.000 2.241 205 R HA -0.098 4.243 4.340 0.001 0.000 0.224 205 R C 2.223 178.500 176.300 -0.040 0.000 1.101 205 R CA 1.704 57.749 56.100 -0.092 0.000 0.995 205 R CB -0.690 29.564 30.300 -0.076 0.000 0.870 205 R HN 0.567 nan 8.270 nan 0.000 0.463 206 T N -1.594 112.957 114.554 -0.006 0.000 3.055 206 T HA 0.030 4.380 4.350 0.001 0.000 0.265 206 T C 1.168 175.907 174.700 0.065 0.000 1.111 206 T CA 0.432 62.554 62.100 0.037 0.000 1.118 206 T CB -0.147 68.761 68.868 0.066 0.000 0.909 206 T HN 0.313 nan 8.240 nan 0.000 0.501 207 L N 0.034 121.302 121.223 0.074 0.000 4.429 207 L HA -0.141 4.200 4.340 0.001 0.000 0.422 207 L C -0.408 176.602 176.870 0.232 0.000 1.149 207 L CA 0.657 55.577 54.840 0.133 0.000 0.972 207 L CB -2.884 39.218 42.059 0.072 0.000 2.059 207 L HN 0.368 nan 8.230 nan 0.000 0.870 208 T N 0.336 115.051 114.554 0.268 0.000 2.821 208 T HA 0.491 4.842 4.350 0.001 0.000 0.307 208 T C -2.244 172.550 174.700 0.157 0.000 1.034 208 T CA -1.190 61.018 62.100 0.181 0.000 0.953 208 T CB 1.634 70.564 68.868 0.105 0.000 0.968 208 T HN -0.130 nan 8.240 nan 0.000 0.462 209 P HA 0.134 nan 4.420 nan 0.000 0.271 209 P C 0.876 178.061 177.300 -0.191 0.000 1.216 209 P CA -0.286 62.543 63.100 -0.451 0.000 0.776 209 P CB 0.677 32.116 31.700 -0.435 0.000 0.881 210 S N 1.401 117.011 115.700 -0.150 0.000 2.414 210 S HA -0.035 4.436 4.470 0.001 0.000 0.227 210 S C 0.523 174.914 174.600 -0.348 0.000 1.022 210 S CA 0.762 58.919 58.200 -0.073 0.000 0.958 210 S CB -0.568 62.726 63.200 0.158 0.000 0.797 210 S HN 0.518 nan 8.310 nan 0.000 0.493 211 H N -0.465 118.497 119.070 -0.180 0.000 2.961 211 H HA 0.573 5.130 4.556 0.002 0.000 0.371 211 H C -1.398 173.832 175.328 -0.164 0.000 1.190 211 H CA -0.928 55.023 56.048 -0.160 0.000 1.138 211 H CB 1.755 31.412 29.762 -0.175 0.000 1.816 211 H HN 0.145 nan 8.280 nan 0.000 0.551 212 I N 2.740 123.297 120.570 -0.021 0.000 2.468 212 I HA 0.242 4.412 4.170 0.001 0.000 0.284 212 I C -0.263 175.829 176.117 -0.042 0.000 1.038 212 I CA -0.977 60.304 61.300 -0.031 0.000 1.083 212 I CB 1.912 39.873 38.000 -0.064 0.000 1.223 212 I HN 0.220 nan 8.210 nan 0.000 0.443 213 V N 1.929 121.872 119.914 0.048 0.000 2.769 213 V HA 0.607 4.727 4.120 0.001 0.000 0.312 213 V C -0.746 175.504 176.094 0.260 0.000 1.061 213 V CA -0.720 61.604 62.300 0.040 0.000 0.931 213 V CB 2.180 34.018 31.823 0.026 0.000 1.010 213 V HN 0.337 nan 8.190 nan 0.000 0.433 214 F N 3.120 123.087 119.950 0.029 0.000 2.420 214 F HA 0.513 5.041 4.527 0.001 0.000 0.352 214 F C 1.105 176.942 175.800 0.061 0.000 1.108 214 F CA -0.610 57.416 58.000 0.043 0.000 1.162 214 F CB 0.165 39.161 39.000 -0.006 0.000 1.118 214 F HN 0.852 nan 8.300 nan 0.000 0.510 215 N N 1.711 120.600 118.700 0.315 0.000 2.735 215 N HA -0.182 4.558 4.740 0.001 0.000 0.248 215 N C 0.957 176.471 175.510 0.007 0.000 1.083 215 N CA 1.303 54.438 53.050 0.143 0.000 0.703 215 N CB -1.293 37.254 38.487 0.100 0.000 1.005 215 N HN 1.063 nan 8.380 nan 0.000 0.550 216 G N -1.745 107.017 108.800 -0.064 0.000 2.213 216 G HA2 -0.321 3.640 3.960 0.001 0.000 0.236 216 G HA3 -0.321 3.640 3.960 0.001 0.000 0.236 216 G C -0.001 174.829 174.900 -0.117 0.000 0.991 216 G CA 0.578 45.569 45.100 -0.183 0.000 0.629 216 G HN 0.722 nan 8.290 nan 0.000 0.517 217 K N -0.143 120.224 120.400 -0.055 0.000 2.578 217 K HA 0.512 4.833 4.320 0.001 0.000 0.269 217 K C -0.020 176.549 176.600 -0.051 0.000 0.941 217 K CA -0.694 55.552 56.287 -0.068 0.000 0.847 217 K CB 1.878 34.339 32.500 -0.066 0.000 1.397 217 K HN 0.253 nan 8.250 nan 0.000 0.422 218 V N 2.956 122.835 119.914 -0.060 0.000 2.584 218 V HA 0.097 4.218 4.120 0.001 0.000 0.303 218 V C 1.397 177.448 176.094 -0.071 0.000 1.035 218 V CA 1.943 64.202 62.300 -0.069 0.000 1.172 218 V CB 0.307 32.109 31.823 -0.034 0.000 0.896 218 V HN 1.090 nan 8.190 nan 0.000 0.486 219 G N 3.981 112.717 108.800 -0.107 0.000 2.148 219 G HA2 -0.235 3.725 3.960 0.001 0.000 0.254 219 G HA3 -0.235 3.725 3.960 0.001 0.000 0.254 219 G C 0.983 175.848 174.900 -0.059 0.000 0.981 219 G CA 0.478 45.517 45.100 -0.102 0.000 0.670 219 G HN 1.427 nan 8.290 nan 0.000 0.528 220 A N -0.499 122.303 122.820 -0.030 0.000 1.948 220 A HA 0.196 4.517 4.320 0.001 0.000 0.220 220 A C 1.814 179.406 177.584 0.013 0.000 1.177 220 A CA 1.666 53.704 52.037 0.002 0.000 0.636 220 A CB -0.164 18.853 19.000 0.029 0.000 0.815 220 A HN 1.009 nan 8.150 nan 0.000 0.449 221 L N 1.022 122.257 121.223 0.020 0.000 3.084 221 L HA 0.241 4.581 4.340 0.001 0.000 0.238 221 L C 0.253 177.111 176.870 -0.021 0.000 1.327 221 L CA -0.067 54.785 54.840 0.021 0.000 1.094 221 L CB -0.257 41.852 42.059 0.083 0.000 1.477 221 L HN 0.459 nan 8.230 nan 0.000 0.514 222 T N -4.271 110.267 114.554 -0.027 0.000 2.865 222 T HA 0.795 5.145 4.350 0.001 0.000 0.294 222 T C 0.576 175.325 174.700 0.081 0.000 1.119 222 T CA 0.025 62.134 62.100 0.014 0.000 1.007 222 T CB 2.497 71.286 68.868 -0.131 0.000 1.225 222 T HN 0.344 nan 8.240 nan 0.000 0.515 223 G N 1.284 110.175 108.800 0.151 0.000 2.583 223 G HA2 -0.069 3.891 3.960 0.001 0.000 0.292 223 G HA3 -0.069 3.891 3.960 0.001 0.000 0.292 223 G C 1.309 176.250 174.900 0.068 0.000 1.203 223 G CA 1.174 46.331 45.100 0.096 0.000 0.987 223 G HN 1.953 nan 8.290 nan 0.000 0.554 224 A N -0.142 122.706 122.820 0.048 0.000 2.131 224 A HA -0.012 4.309 4.320 0.001 0.000 0.220 224 A C 1.888 179.495 177.584 0.037 0.000 1.158 224 A CA 2.193 54.254 52.037 0.039 0.000 0.665 224 A CB -0.389 18.630 19.000 0.032 0.000 0.795 224 A HN 0.652 nan 8.150 nan 0.000 0.460 225 N N -0.402 118.319 118.700 0.036 0.000 2.203 225 N HA 0.266 5.007 4.740 0.001 0.000 0.207 225 N C 0.373 175.892 175.510 0.015 0.000 1.130 225 N CA 0.344 53.409 53.050 0.024 0.000 0.861 225 N CB 0.313 38.811 38.487 0.019 0.000 1.005 225 N HN 0.437 nan 8.380 nan 0.000 0.507 226 A N 1.374 124.218 122.820 0.040 0.000 2.555 226 A HA 0.152 4.473 4.320 0.001 0.000 0.233 226 A C 0.723 178.283 177.584 -0.041 0.000 1.060 226 A CA 0.053 52.117 52.037 0.045 0.000 0.759 226 A CB 0.184 19.249 19.000 0.109 0.000 0.995 226 A HN 0.233 nan 8.150 nan 0.000 0.506 227 L N 1.240 122.381 121.223 -0.137 0.000 2.476 227 L HA 0.414 4.755 4.340 0.001 0.000 0.264 227 L C 0.989 177.770 176.870 -0.149 0.000 1.224 227 L CA 0.114 54.727 54.840 -0.377 0.000 0.821 227 L CB 0.305 41.923 42.059 -0.734 0.000 1.101 227 L HN 0.907 nan 8.230 nan 0.000 0.488 228 T N -1.222 113.312 114.554 -0.034 0.000 2.909 228 T HA 0.854 5.205 4.350 0.001 0.000 0.299 228 T C -0.635 174.142 174.700 0.128 0.000 1.073 228 T CA -0.551 61.584 62.100 0.058 0.000 0.999 228 T CB 2.295 71.211 68.868 0.080 0.000 1.098 228 T HN 0.884 nan 8.240 nan 0.000 0.477 229 A N 1.409 124.205 122.820 -0.041 0.000 2.529 229 A HA 0.937 5.258 4.320 0.001 0.000 0.296 229 A C -1.199 176.320 177.584 -0.109 0.000 1.205 229 A CA -1.042 50.959 52.037 -0.060 0.000 0.671 229 A CB 1.275 20.189 19.000 -0.142 0.000 1.301 229 A HN 0.890 nan 8.150 nan 0.000 0.450 230 K N -0.458 119.917 120.400 -0.042 0.000 2.426 230 K HA 0.625 4.946 4.320 0.001 0.000 0.251 230 K C -0.699 175.934 176.600 0.054 0.000 0.941 230 K CA -0.675 55.611 56.287 -0.002 0.000 0.808 230 K CB 1.754 34.275 32.500 0.034 0.000 1.265 230 K HN 0.986 nan 8.250 nan 0.000 0.432 231 V N 1.900 121.858 119.914 0.074 0.000 2.681 231 V HA 0.227 4.348 4.120 0.001 0.000 0.306 231 V C 1.722 177.868 176.094 0.087 0.000 1.077 231 V CA 2.145 64.515 62.300 0.116 0.000 1.224 231 V CB 0.076 31.956 31.823 0.095 0.000 0.879 231 V HN 1.255 nan 8.190 nan 0.000 0.494 232 G N 3.381 112.227 108.800 0.077 0.000 2.234 232 G HA2 -0.230 3.731 3.960 0.001 0.000 0.235 232 G HA3 -0.230 3.731 3.960 0.001 0.000 0.235 232 G C 0.187 175.121 174.900 0.057 0.000 0.997 232 G CA 0.270 45.397 45.100 0.045 0.000 0.623 232 G HN 0.734 nan 8.290 nan 0.000 0.514 233 E N 1.308 121.567 120.200 0.099 0.000 2.259 233 E HA 0.518 4.869 4.350 0.001 0.000 0.281 233 E C -0.337 176.319 176.600 0.094 0.000 1.027 233 E CA -0.151 56.316 56.400 0.113 0.000 0.838 233 E CB 0.573 30.358 29.700 0.142 0.000 1.066 233 E HN 0.129 nan 8.360 nan 0.000 0.401 234 T N 3.399 117.974 114.554 0.035 0.000 2.743 234 T HA 0.284 4.635 4.350 0.001 0.000 0.293 234 T C -0.351 174.389 174.700 0.067 0.000 0.945 234 T CA -0.693 61.387 62.100 -0.033 0.000 1.030 234 T CB 0.733 69.495 68.868 -0.176 0.000 0.912 234 T HN 0.345 nan 8.240 nan 0.000 0.483 235 V N 2.815 122.779 119.914 0.083 0.000 2.483 235 V HA 0.744 4.865 4.120 0.001 0.000 0.295 235 V C -0.383 175.747 176.094 0.060 0.000 1.035 235 V CA -1.237 61.138 62.300 0.126 0.000 0.896 235 V CB 1.280 33.272 31.823 0.282 0.000 0.986 235 V HN 0.702 nan 8.190 nan 0.000 0.447 236 L N 5.951 127.148 121.223 -0.044 0.000 2.276 236 L HA 0.602 4.943 4.340 0.001 0.000 0.286 236 L C -0.601 176.216 176.870 -0.089 0.000 1.061 236 L CA -0.029 54.705 54.840 -0.177 0.000 0.807 236 L CB 0.848 42.477 42.059 -0.716 0.000 1.177 236 L HN 0.751 nan 8.230 nan 0.000 0.429 237 L N 7.124 128.340 121.223 -0.012 0.000 2.295 237 L HA 0.467 4.808 4.340 0.001 0.000 0.281 237 L C -0.453 176.466 176.870 0.081 0.000 1.018 237 L CA -0.364 54.480 54.840 0.007 0.000 0.841 237 L CB 1.124 43.137 42.059 -0.078 0.000 1.218 237 L HN 0.576 nan 8.230 nan 0.000 0.424 238 I N 2.440 123.033 120.570 0.038 0.000 2.371 238 I HA 0.183 4.353 4.170 0.001 0.000 0.290 238 I C -0.226 175.944 176.117 0.088 0.000 1.028 238 I CA -0.171 61.163 61.300 0.057 0.000 1.345 238 I CB 0.773 38.766 38.000 -0.013 0.000 1.407 238 I HN 0.536 nan 8.210 nan 0.000 0.501 239 H N 4.513 123.617 119.070 0.055 0.000 2.727 239 H HA 0.429 4.986 4.556 0.002 0.000 0.330 239 H C -0.681 174.610 175.328 -0.061 0.000 0.986 239 H CA -0.470 55.587 56.048 0.014 0.000 1.251 239 H CB 1.172 31.002 29.762 0.112 0.000 1.493 239 H HN 0.636 nan 8.280 nan 0.000 0.515 240 S N 4.595 120.230 115.700 -0.109 0.000 2.472 240 S HA 0.409 4.880 4.470 0.001 0.000 0.303 240 S C -0.661 173.826 174.600 -0.188 0.000 1.099 240 S CA -0.996 57.123 58.200 -0.135 0.000 1.077 240 S CB 2.170 65.243 63.200 -0.211 0.000 1.031 240 S HN 0.627 nan 8.310 nan 0.000 0.487 241 Q N 1.279 120.983 119.800 -0.161 0.000 2.444 241 Q HA 0.485 4.825 4.340 0.001 0.000 0.251 241 Q C 0.137 176.018 176.000 -0.198 0.000 0.939 241 Q CA -0.439 55.238 55.803 -0.211 0.000 0.740 241 Q CB 1.570 30.238 28.738 -0.117 0.000 1.308 241 Q HN 0.958 nan 8.270 nan 0.000 0.461 242 A N 3.180 125.847 122.820 -0.256 0.000 2.167 242 A HA -0.045 4.276 4.320 0.001 0.000 0.214 242 A C 1.220 178.711 177.584 -0.153 0.000 1.151 242 A CA 1.520 53.434 52.037 -0.205 0.000 0.735 242 A CB 0.147 19.003 19.000 -0.239 0.000 0.802 242 A HN 0.628 nan 8.150 nan 0.000 0.467 243 N N -1.854 116.779 118.700 -0.112 0.000 2.218 243 N HA 0.142 4.883 4.740 0.001 0.000 0.224 243 N C 0.149 175.651 175.510 -0.014 0.000 1.248 243 N CA 0.015 53.036 53.050 -0.049 0.000 0.875 243 N CB 0.559 39.048 38.487 0.004 0.000 1.165 243 N HN 0.312 nan 8.380 nan 0.000 0.485 244 R N 0.291 120.772 120.500 -0.032 0.000 2.626 244 R HA 0.246 4.587 4.340 0.001 0.000 0.274 244 R C -1.532 174.724 176.300 -0.073 0.000 1.031 244 R CA -0.629 55.464 56.100 -0.012 0.000 0.898 244 R CB 0.962 31.288 30.300 0.042 0.000 1.222 244 R HN 0.041 nan 8.270 nan 0.000 0.455 245 D N 1.382 121.734 120.400 -0.081 0.000 2.423 245 D HA 0.094 4.735 4.640 0.001 0.000 0.238 245 D C -0.084 176.112 176.300 -0.174 0.000 1.142 245 D CA 0.806 54.669 54.000 -0.228 0.000 0.884 245 D CB 1.521 42.265 40.800 -0.095 0.000 1.199 245 D HN 0.419 nan 8.370 nan 0.000 0.438 246 T N -0.224 114.148 114.554 -0.304 0.000 2.841 246 T HA 0.577 4.928 4.350 0.001 0.000 0.296 246 T C -1.374 173.202 174.700 -0.207 0.000 1.166 246 T CA -1.007 60.986 62.100 -0.179 0.000 1.007 246 T CB 1.108 69.898 68.868 -0.129 0.000 1.253 246 T HN 0.500 nan 8.240 nan 0.000 0.511 247 R N 1.857 122.272 120.500 -0.142 0.000 2.629 247 R HA 0.409 4.749 4.340 0.001 0.000 0.275 247 R C -3.178 172.901 176.300 -0.367 0.000 1.719 247 R CA -1.821 54.208 56.100 -0.120 0.000 1.472 247 R CB 0.719 31.063 30.300 0.074 0.000 1.237 247 R HN 0.315 nan 8.270 nan 0.000 0.589 248 P HA 0.019 nan 4.420 nan 0.000 0.269 248 P C -1.021 175.603 177.300 -1.127 0.000 1.209 248 P CA 0.198 62.680 63.100 -1.029 0.000 0.776 248 P CB 0.447 31.399 31.700 -1.246 0.000 0.876 249 H N 1.477 120.055 119.070 -0.820 0.000 3.029 249 H HA 0.560 5.117 4.556 0.001 0.000 0.358 249 H C -1.955 173.301 175.328 -0.119 0.000 1.129 249 H CA -0.878 54.897 56.048 -0.455 0.000 1.230 249 H CB 0.791 30.491 29.762 -0.103 0.000 1.827 249 H HN 0.185 nan 8.280 nan 0.000 0.530 250 L N 6.388 127.310 121.223 -0.501 0.000 2.276 250 L HA 0.459 4.800 4.340 0.001 0.000 0.286 250 L C -1.044 175.576 176.870 -0.417 0.000 1.024 250 L CA -0.312 54.425 54.840 -0.172 0.000 0.826 250 L CB 0.307 42.360 42.059 -0.010 0.000 1.211 250 L HN 0.653 nan 8.230 nan 0.000 0.422 251 I N 6.386 126.928 120.570 -0.048 0.000 2.517 251 I HA 0.269 4.440 4.170 0.001 0.000 0.285 251 I C 1.409 177.599 176.117 0.123 0.000 1.106 251 I CA 0.702 62.066 61.300 0.107 0.000 1.402 251 I CB 0.309 38.457 38.000 0.247 0.000 1.399 251 I HN 0.933 nan 8.210 nan 0.000 0.535 252 G N 4.170 113.004 108.800 0.058 0.000 2.176 252 G HA2 -0.166 3.795 3.960 0.001 0.000 0.253 252 G HA3 -0.166 3.795 3.960 0.001 0.000 0.253 252 G C 0.286 175.289 174.900 0.172 0.000 0.979 252 G CA -0.106 45.034 45.100 0.066 0.000 0.641 252 G HN 1.013 nan 8.290 nan 0.000 0.530 253 G N -1.620 107.145 108.800 -0.059 0.000 3.222 253 G HA2 0.788 4.748 3.960 0.001 0.000 0.263 253 G HA3 0.788 4.748 3.960 0.001 0.000 0.263 253 G C -0.984 173.442 174.900 -0.789 0.000 1.312 253 G CA -0.332 44.521 45.100 -0.413 0.000 0.934 253 G HN 0.565 nan 8.290 nan 0.000 0.577 254 H N -2.528 116.099 119.070 -0.739 0.000 2.966 254 H HA 0.555 5.111 4.556 0.001 0.000 0.330 254 H C 0.052 175.242 175.328 -0.229 0.000 1.292 254 H CA -0.100 55.800 56.048 -0.246 0.000 1.127 254 H CB 1.845 31.569 29.762 -0.064 0.000 1.863 254 H HN 0.785 nan 8.280 nan 0.000 0.543 255 G N 0.340 109.158 108.800 0.029 0.000 2.475 255 G HA2 0.111 4.072 3.960 0.001 0.000 0.322 255 G HA3 0.111 4.072 3.960 0.001 0.000 0.322 255 G C -0.161 174.590 174.900 -0.249 0.000 1.044 255 G CA -0.336 44.531 45.100 -0.388 0.000 1.047 255 G HN 0.571 nan 8.290 nan 0.000 0.436 256 D N 2.033 122.350 120.400 -0.138 0.000 2.097 256 D HA -0.055 4.585 4.640 0.001 0.000 0.195 256 D C -0.010 175.839 176.300 -0.751 0.000 0.989 256 D CA 1.243 55.029 54.000 -0.356 0.000 0.827 256 D CB 0.217 40.879 40.800 -0.230 0.000 0.966 256 D HN 0.576 nan 8.370 nan 0.000 0.456 257 W N -0.397 120.761 121.300 -0.236 0.000 2.830 257 W HA 0.492 5.153 4.660 0.001 0.000 0.335 257 W C -1.221 174.999 176.519 -0.498 0.000 1.043 257 W CA -0.741 56.367 57.345 -0.394 0.000 1.239 257 W CB 1.708 30.935 29.460 -0.388 0.000 1.378 257 W HN -0.462 nan 8.180 nan 0.000 0.456 258 V N 2.842 122.530 119.914 -0.377 0.000 2.577 258 V HA 0.383 4.504 4.120 0.001 0.000 0.303 258 V C -0.837 175.063 176.094 -0.323 0.000 1.042 258 V CA -0.973 61.099 62.300 -0.381 0.000 0.872 258 V CB 1.759 33.229 31.823 -0.588 0.000 0.998 258 V HN 0.548 nan 8.190 nan 0.000 0.423 259 W N 4.229 125.526 121.300 -0.006 0.000 2.253 259 W HA 0.300 4.961 4.660 0.002 0.000 0.348 259 W C 1.222 177.733 176.519 -0.013 0.000 0.920 259 W CA -0.375 56.983 57.345 0.021 0.000 1.518 259 W CB 0.937 30.435 29.460 0.064 0.000 1.446 259 W HN 0.967 nan 8.180 nan 0.000 0.361 260 E N -0.086 120.211 120.200 0.162 0.000 2.152 260 E HA -0.174 4.177 4.350 0.001 0.000 0.192 260 E C 1.622 178.307 176.600 0.143 0.000 0.983 260 E CA 1.795 58.313 56.400 0.197 0.000 0.818 260 E CB -0.189 29.669 29.700 0.264 0.000 0.758 260 E HN 0.193 nan 8.360 nan 0.000 0.467 261 T N -3.102 111.519 114.554 0.110 0.000 3.113 261 T HA 0.295 4.646 4.350 0.001 0.000 0.256 261 T C 1.515 176.177 174.700 -0.063 0.000 1.131 261 T CA 0.228 62.351 62.100 0.038 0.000 1.074 261 T CB 0.292 69.189 68.868 0.048 0.000 0.944 261 T HN 0.468 nan 8.240 nan 0.000 0.516 262 G N 1.600 110.370 108.800 -0.050 0.000 2.137 262 G HA2 -0.187 3.773 3.960 0.001 0.000 0.237 262 G HA3 -0.187 3.773 3.960 0.001 0.000 0.237 262 G C -0.244 174.274 174.900 -0.637 0.000 1.002 262 G CA -0.220 44.711 45.100 -0.282 0.000 0.702 262 G HN 0.548 nan 8.290 nan 0.000 0.515 263 K N -0.012 120.148 120.400 -0.400 0.000 2.483 263 K HA 0.528 4.849 4.320 0.001 0.000 0.256 263 K C 0.395 176.852 176.600 -0.239 0.000 0.961 263 K CA -1.193 54.824 56.287 -0.450 0.000 0.873 263 K CB 0.795 33.159 32.500 -0.227 0.000 1.107 263 K HN -0.018 nan 8.250 nan 0.000 0.432 264 F N 0.853 120.622 119.950 -0.302 0.000 2.502 264 F HA -0.045 4.483 4.527 0.001 0.000 0.298 264 F C 1.989 177.762 175.800 -0.045 0.000 1.111 264 F CA 0.464 58.193 58.000 -0.451 0.000 1.445 264 F CB -0.609 38.066 39.000 -0.541 0.000 1.081 264 F HN 0.626 nan 8.300 nan 0.000 0.558 265 A N -0.664 122.255 122.820 0.166 0.000 2.168 265 A HA -0.050 4.270 4.320 0.001 0.000 0.215 265 A C 1.113 178.807 177.584 0.183 0.000 1.152 265 A CA 0.394 52.524 52.037 0.156 0.000 0.716 265 A CB -0.642 18.422 19.000 0.107 0.000 0.794 265 A HN 0.176 nan 8.150 nan 0.000 0.465 266 N N 1.120 119.966 118.700 0.242 0.000 2.524 266 N HA 0.307 5.048 4.740 0.001 0.000 0.283 266 N C -2.942 172.754 175.510 0.309 0.000 1.142 266 N CA -1.402 51.788 53.050 0.234 0.000 0.984 266 N CB 0.595 39.208 38.487 0.211 0.000 1.155 266 N HN 0.128 nan 8.380 nan 0.000 0.467 267 P HA 0.162 nan 4.420 nan 0.000 0.271 267 P C -2.502 174.744 177.300 -0.090 0.000 1.216 267 P CA -0.824 62.316 63.100 0.067 0.000 0.776 267 P CB -0.044 31.674 31.700 0.030 0.000 0.881 268 P HA 0.194 nan 4.420 nan 0.000 0.276 268 P C -0.369 176.822 177.300 -0.182 0.000 1.244 268 P CA -0.199 62.479 63.100 -0.704 0.000 0.801 268 P CB 0.948 31.824 31.700 -1.373 0.000 1.006 269 Q N 0.677 120.372 119.800 -0.174 0.000 2.227 269 Q HA 0.338 4.678 4.340 0.001 0.000 0.245 269 Q C 0.407 176.308 176.000 -0.165 0.000 0.926 269 Q CA -0.564 55.185 55.803 -0.089 0.000 0.895 269 Q CB 1.409 30.099 28.738 -0.080 0.000 1.230 269 Q HN 0.469 nan 8.270 nan 0.000 0.450 270 R N 0.321 120.660 120.500 -0.268 0.000 2.787 270 R HA 0.396 4.737 4.340 0.001 0.000 0.271 270 R C -0.744 175.331 176.300 -0.375 0.000 0.993 270 R CA -0.654 55.099 56.100 -0.579 0.000 0.993 270 R CB 1.003 30.702 30.300 -1.003 0.000 1.155 270 R HN 0.521 nan 8.270 nan 0.000 0.486 271 D N 0.106 120.266 120.400 -0.401 0.000 3.041 271 D HA -0.143 4.497 4.640 0.001 0.000 0.220 271 D C -0.305 175.961 176.300 -0.056 0.000 1.157 271 D CA 0.887 54.732 54.000 -0.258 0.000 0.876 271 D CB -1.025 39.619 40.800 -0.260 0.000 1.107 271 D HN 0.473 nan 8.370 nan 0.000 0.422 272 L N 1.026 122.237 121.223 -0.019 0.000 2.456 272 L HA 0.037 4.378 4.340 0.001 0.000 0.272 272 L C 2.237 179.303 176.870 0.328 0.000 1.189 272 L CA 0.327 55.254 54.840 0.145 0.000 0.846 272 L CB 0.468 42.625 42.059 0.163 0.000 1.111 272 L HN 0.131 nan 8.230 nan 0.000 0.475 273 E N 0.699 121.086 120.200 0.313 0.000 2.075 273 E HA 0.018 4.369 4.350 0.001 0.000 0.190 273 E C -0.171 176.677 176.600 0.413 0.000 0.969 273 E CA 0.507 57.097 56.400 0.318 0.000 0.815 273 E CB 0.281 30.103 29.700 0.203 0.000 0.776 273 E HN 0.599 nan 8.360 nan 0.000 0.457 274 T N 0.825 115.572 114.554 0.321 0.000 2.952 274 T HA 0.416 4.767 4.350 0.001 0.000 0.305 274 T C -1.459 173.422 174.700 0.302 0.000 1.064 274 T CA -0.895 61.295 62.100 0.150 0.000 1.008 274 T CB 1.041 69.882 68.868 -0.044 0.000 1.078 274 T HN 0.382 nan 8.240 nan 0.000 0.459 275 W N 1.713 123.068 121.300 0.091 0.000 3.075 275 W HA 0.886 5.546 4.660 0.001 0.000 0.334 275 W C -1.400 175.223 176.519 0.172 0.000 1.288 275 W CA -1.392 56.016 57.345 0.106 0.000 1.095 275 W CB 0.649 30.161 29.460 0.087 0.000 1.564 275 W HN 0.478 nan 8.180 nan 0.000 0.629 276 F N 2.495 122.565 119.950 0.200 0.000 2.539 276 F HA 0.491 5.019 4.527 0.002 0.000 0.328 276 F C -1.044 174.804 175.800 0.079 0.000 1.148 276 F CA -1.910 56.125 58.000 0.057 0.000 0.940 276 F CB 0.875 39.905 39.000 0.050 0.000 1.194 276 F HN 0.120 nan 8.300 nan 0.000 0.438 277 I N 6.246 126.568 120.570 -0.414 0.000 2.307 277 I HA 0.336 4.506 4.170 0.001 0.000 0.289 277 I C 0.253 175.981 176.117 -0.649 0.000 1.021 277 I CA -0.578 60.506 61.300 -0.359 0.000 1.224 277 I CB 1.079 38.953 38.000 -0.210 0.000 1.376 277 I HN 0.528 nan 8.210 nan 0.000 0.470 278 R N 3.429 123.649 120.500 -0.466 0.000 2.522 278 R HA 0.248 4.589 4.340 0.001 0.000 0.284 278 R C 0.872 177.045 176.300 -0.211 0.000 1.032 278 R CA -0.079 55.810 56.100 -0.352 0.000 1.049 278 R CB 0.351 30.596 30.300 -0.092 0.000 0.956 278 R HN 0.824 nan 8.270 nan 0.000 0.422 279 G N 0.937 109.636 108.800 -0.169 0.000 2.265 279 G HA2 0.287 4.247 3.960 0.001 0.000 0.240 279 G HA3 0.287 4.247 3.960 0.001 0.000 0.240 279 G C 0.844 175.723 174.900 -0.034 0.000 1.270 279 G CA 0.263 45.310 45.100 -0.090 0.000 0.901 279 G HN 0.835 nan 8.290 nan 0.000 0.507 280 G N 0.313 109.099 108.800 -0.023 0.000 2.142 280 G HA2 0.129 4.090 3.960 0.001 0.000 0.225 280 G HA3 0.129 4.090 3.960 0.001 0.000 0.225 280 G C 0.341 175.328 174.900 0.145 0.000 1.015 280 G CA 0.727 45.881 45.100 0.090 0.000 0.716 280 G HN 2.212 nan 8.290 nan 0.000 0.508 281 S N -1.676 114.033 115.700 0.015 0.000 2.625 281 S HA 0.964 5.435 4.470 0.001 0.000 0.271 281 S C -0.455 174.109 174.600 -0.060 0.000 1.161 281 S CA 0.210 58.415 58.200 0.008 0.000 0.820 281 S CB 2.084 65.279 63.200 -0.009 0.000 1.137 281 S HN 2.003 nan 8.310 nan 0.000 0.470 282 A N 0.218 122.991 122.820 -0.078 0.000 2.355 282 A HA 0.940 5.260 4.320 0.001 0.000 0.317 282 A C 0.203 177.740 177.584 -0.078 0.000 1.094 282 A CA -0.354 51.638 52.037 -0.075 0.000 0.764 282 A CB 1.123 20.064 19.000 -0.099 0.000 1.230 282 A HN 1.600 nan 8.150 nan 0.000 0.448 283 G N -0.377 108.437 108.800 0.024 0.000 2.788 283 G HA2 0.851 4.812 3.960 0.001 0.000 0.293 283 G HA3 0.851 4.812 3.960 0.001 0.000 0.293 283 G C -0.657 174.329 174.900 0.144 0.000 1.305 283 G CA -0.212 44.935 45.100 0.078 0.000 1.005 283 G HN 1.840 nan 8.290 nan 0.000 0.496 284 A N -1.219 121.724 122.820 0.205 0.000 2.459 284 A HA 0.876 5.197 4.320 0.001 0.000 0.296 284 A C -0.510 177.226 177.584 0.253 0.000 1.039 284 A CA 0.057 52.242 52.037 0.247 0.000 0.698 284 A CB 1.464 20.640 19.000 0.293 0.000 1.261 284 A HN 2.099 nan 8.150 nan 0.000 0.405 285 A N 2.093 124.988 122.820 0.125 0.000 2.386 285 A HA 0.791 5.111 4.320 0.001 0.000 0.311 285 A C -0.999 176.608 177.584 0.038 0.000 1.068 285 A CA -0.444 51.541 52.037 -0.087 0.000 0.743 285 A CB 0.925 19.623 19.000 -0.503 0.000 1.258 285 A HN 0.878 nan 8.150 nan 0.000 0.429 286 L N 1.823 123.086 121.223 0.067 0.000 2.309 286 L HA 0.573 4.914 4.340 0.001 0.000 0.282 286 L C -0.987 175.921 176.870 0.064 0.000 1.036 286 L CA -0.657 54.244 54.840 0.102 0.000 0.806 286 L CB 1.433 43.619 42.059 0.212 0.000 1.220 286 L HN 0.763 nan 8.230 nan 0.000 0.429 287 Y N 1.135 121.345 120.300 -0.151 0.000 2.421 287 Y HA 0.398 4.949 4.550 0.001 0.000 0.339 287 Y C -0.589 175.113 175.900 -0.331 0.000 0.996 287 Y CA -0.852 57.078 58.100 -0.284 0.000 1.046 287 Y CB 2.159 40.360 38.460 -0.432 0.000 1.226 287 Y HN 0.469 nan 8.280 nan 0.000 0.445 288 T N 7.296 121.325 114.554 -0.875 0.000 2.743 288 T HA 0.360 4.711 4.350 0.001 0.000 0.292 288 T C -0.629 173.434 174.700 -1.062 0.000 0.972 288 T CA -0.250 61.434 62.100 -0.694 0.000 0.967 288 T CB -0.305 68.346 68.868 -0.361 0.000 0.926 288 T HN 0.332 nan 8.240 nan 0.000 0.459 289 F N 2.748 122.395 119.950 -0.505 0.000 2.538 289 F HA 0.215 4.743 4.527 0.001 0.000 0.371 289 F C 1.709 177.407 175.800 -0.171 0.000 1.087 289 F CA 0.126 57.944 58.000 -0.305 0.000 1.250 289 F CB 0.737 39.672 39.000 -0.109 0.000 1.110 289 F HN 0.493 nan 8.300 nan 0.000 0.570 290 K N 1.144 121.615 120.400 0.119 0.000 2.464 290 K HA 0.158 4.479 4.320 0.001 0.000 0.206 290 K C -0.142 176.501 176.600 0.073 0.000 1.186 290 K CA 0.038 56.357 56.287 0.054 0.000 0.990 290 K CB 0.832 33.324 32.500 -0.014 0.000 1.003 290 K HN 0.508 nan 8.250 nan 0.000 0.562 291 Q N 1.188 121.127 119.800 0.231 0.000 2.375 291 Q HA 0.376 4.716 4.340 0.001 0.000 0.271 291 Q C -2.688 173.539 176.000 0.378 0.000 1.074 291 Q CA -2.046 53.854 55.803 0.161 0.000 0.808 291 Q CB 2.492 31.238 28.738 0.012 0.000 1.327 291 Q HN -0.022 nan 8.270 nan 0.000 0.441 292 P HA 0.551 nan 4.420 nan 0.000 0.279 292 P C -0.017 177.488 177.300 0.342 0.000 1.276 292 P CA 0.204 63.490 63.100 0.310 0.000 0.801 292 P CB 1.093 32.940 31.700 0.245 0.000 1.127 293 G N -1.573 107.369 108.800 0.237 0.000 2.384 293 G HA2 0.028 3.989 3.960 0.001 0.000 0.668 293 G HA3 0.028 3.989 3.960 0.001 0.000 0.668 293 G C -1.536 173.449 174.900 0.142 0.000 1.280 293 G CA -0.612 44.571 45.100 0.138 0.000 0.992 293 G HN 0.418 nan 8.290 nan 0.000 0.512 294 V N 1.102 121.038 119.914 0.037 0.000 2.383 294 V HA 0.576 4.697 4.120 0.001 0.000 0.275 294 V C -0.314 175.801 176.094 0.034 0.000 1.036 294 V CA -0.508 61.827 62.300 0.059 0.000 0.889 294 V CB 0.587 32.375 31.823 -0.058 0.000 0.985 294 V HN 0.583 nan 8.190 nan 0.000 0.459 295 Y N 2.384 122.738 120.300 0.089 0.000 2.403 295 Y HA 0.720 5.271 4.550 0.001 0.000 0.323 295 Y C 0.562 176.578 175.900 0.193 0.000 1.226 295 Y CA -0.628 57.570 58.100 0.164 0.000 1.235 295 Y CB 1.512 40.126 38.460 0.257 0.000 1.248 295 Y HN 0.687 nan 8.280 nan 0.000 0.489 296 A N 1.770 124.809 122.820 0.365 0.000 2.324 296 A HA 0.571 4.892 4.320 0.001 0.000 0.330 296 A C -2.073 175.734 177.584 0.372 0.000 1.165 296 A CA -0.560 51.704 52.037 0.379 0.000 0.813 296 A CB 0.390 19.563 19.000 0.290 0.000 1.197 296 A HN 0.662 nan 8.150 nan 0.000 0.484 297 Y N 3.560 123.994 120.300 0.224 0.000 2.328 297 Y HA 0.586 5.137 4.550 0.001 0.000 0.333 297 Y C -1.068 174.999 175.900 0.278 0.000 0.958 297 Y CA -1.370 56.853 58.100 0.206 0.000 1.167 297 Y CB 1.130 39.715 38.460 0.207 0.000 1.151 297 Y HN 0.766 nan 8.280 nan 0.000 0.470 298 L N 2.946 124.033 121.223 -0.226 0.000 2.479 298 L HA 0.587 4.928 4.340 0.001 0.000 0.255 298 L C -1.109 175.629 176.870 -0.220 0.000 1.026 298 L CA -1.330 53.396 54.840 -0.190 0.000 0.842 298 L CB 1.162 43.045 42.059 -0.294 0.000 1.444 298 L HN 0.546 nan 8.230 nan 0.000 0.409 299 N N 0.457 119.067 118.700 -0.151 0.000 2.420 299 N HA 0.038 4.779 4.740 0.001 0.000 0.262 299 N C 0.149 175.580 175.510 -0.131 0.000 1.144 299 N CA 0.273 53.240 53.050 -0.138 0.000 0.952 299 N CB 0.184 38.621 38.487 -0.083 0.000 1.081 299 N HN 0.797 nan 8.380 nan 0.000 0.480 300 H N 3.134 122.108 119.070 -0.160 0.000 2.592 300 H HA 0.066 4.623 4.556 0.001 0.000 0.291 300 H C -0.331 174.944 175.328 -0.088 0.000 1.052 300 H CA -0.024 55.941 56.048 -0.138 0.000 1.175 300 H CB -0.132 29.502 29.762 -0.213 0.000 1.378 300 H HN 0.524 nan 8.280 nan 0.000 0.576 301 N N 1.527 120.249 118.700 0.035 0.000 2.415 301 N HA -0.022 4.719 4.740 0.001 0.000 0.250 301 N C 1.095 176.589 175.510 -0.027 0.000 1.127 301 N CA -0.116 52.948 53.050 0.024 0.000 0.945 301 N CB 0.378 38.875 38.487 0.015 0.000 1.196 301 N HN 0.357 nan 8.380 nan 0.000 0.499 302 L N 3.862 125.077 121.223 -0.013 0.000 2.275 302 L HA -0.086 4.254 4.340 0.001 0.000 0.215 302 L C 1.939 178.868 176.870 0.099 0.000 1.119 302 L CA 0.703 55.561 54.840 0.031 0.000 0.790 302 L CB -0.116 41.969 42.059 0.043 0.000 0.919 302 L HN 0.568 nan 8.230 nan 0.000 0.443 303 I N -0.189 120.402 120.570 0.035 0.000 2.163 303 I HA -0.255 3.916 4.170 0.001 0.000 0.240 303 I C 2.412 178.520 176.117 -0.016 0.000 1.081 303 I CA 1.356 62.669 61.300 0.020 0.000 1.353 303 I CB -0.374 37.627 38.000 0.002 0.000 1.054 303 I HN 0.243 nan 8.210 nan 0.000 0.407 304 E N 1.150 121.324 120.200 -0.043 0.000 2.085 304 E HA -0.244 4.107 4.350 0.001 0.000 0.194 304 E C 2.303 178.807 176.600 -0.160 0.000 0.994 304 E CA 1.415 57.763 56.400 -0.086 0.000 0.801 304 E CB -0.215 29.443 29.700 -0.070 0.000 0.743 304 E HN 0.554 nan 8.360 nan 0.000 0.453 305 A N 0.756 123.455 122.820 -0.202 0.000 1.832 305 A HA -0.124 4.197 4.320 0.001 0.000 0.214 305 A C 1.874 179.220 177.584 -0.398 0.000 1.200 305 A CA 1.196 52.990 52.037 -0.405 0.000 0.610 305 A CB -0.702 17.968 19.000 -0.549 0.000 0.842 305 A HN 0.161 nan 8.150 nan 0.000 0.444 306 F N -0.348 119.511 119.950 -0.151 0.000 2.270 306 F HA 0.053 4.581 4.527 0.002 0.000 0.295 306 F C 2.559 178.299 175.800 -0.100 0.000 1.087 306 F CA 1.168 59.097 58.000 -0.117 0.000 1.365 306 F CB 0.036 38.979 39.000 -0.096 0.000 1.056 306 F HN 0.147 nan 8.300 nan 0.000 0.506 307 E N 0.068 120.315 120.200 0.079 0.000 2.086 307 E HA 0.048 4.399 4.350 0.001 0.000 0.190 307 E C 2.223 178.794 176.600 -0.049 0.000 0.975 307 E CA 0.907 57.314 56.400 0.012 0.000 0.813 307 E CB -0.175 29.524 29.700 -0.001 0.000 0.768 307 E HN 0.362 nan 8.360 nan 0.000 0.457 308 L N -1.316 119.857 121.223 -0.084 0.000 2.513 308 L HA 0.271 4.612 4.340 0.001 0.000 0.222 308 L C 1.389 178.187 176.870 -0.119 0.000 1.096 308 L CA 0.609 55.377 54.840 -0.119 0.000 0.857 308 L CB 0.394 42.382 42.059 -0.118 0.000 1.026 308 L HN 0.249 nan 8.230 nan 0.000 0.469 309 G N -0.008 108.688 108.800 -0.174 0.000 2.227 309 G HA2 -0.171 3.790 3.960 0.001 0.000 0.168 309 G HA3 -0.171 3.790 3.960 0.001 0.000 0.168 309 G C 0.454 175.097 174.900 -0.428 0.000 1.006 309 G CA -0.151 44.814 45.100 -0.225 0.000 0.684 309 G HN 0.287 nan 8.290 nan 0.000 0.489 310 A N 0.271 122.782 122.820 -0.515 0.000 3.077 310 A HA 0.854 5.175 4.320 0.001 0.000 0.255 310 A C 0.709 177.517 177.584 -1.293 0.000 1.728 310 A CA 1.254 52.740 52.037 -0.919 0.000 1.383 310 A CB -0.785 17.943 19.000 -0.454 0.000 1.097 310 A HN 2.082 nan 8.150 nan 0.000 0.634 311 A N 0.017 122.052 122.820 -1.308 0.000 2.517 311 A HA 0.786 5.107 4.320 0.001 0.000 0.297 311 A C -0.036 177.274 177.584 -0.455 0.000 1.050 311 A CA 0.094 51.645 52.037 -0.809 0.000 0.694 311 A CB 0.929 19.509 19.000 -0.701 0.000 1.277 311 A HN 1.389 nan 8.150 nan 0.000 0.400 312 G N -0.146 108.650 108.800 -0.006 0.000 3.015 312 G HA2 0.708 4.669 3.960 0.001 0.000 0.281 312 G HA3 0.708 4.669 3.960 0.001 0.000 0.281 312 G C -1.192 173.754 174.900 0.076 0.000 1.386 312 G CA -0.563 44.570 45.100 0.054 0.000 0.959 312 G HN 0.844 nan 8.290 nan 0.000 0.522 313 H N -1.370 117.787 119.070 0.147 0.000 2.690 313 H HA 0.563 5.120 4.556 0.001 0.000 0.368 313 H C -0.734 174.657 175.328 0.105 0.000 1.150 313 H CA -0.725 55.403 56.048 0.133 0.000 1.174 313 H CB 2.726 32.541 29.762 0.088 0.000 1.684 313 H HN 0.197 nan 8.280 nan 0.000 0.538 314 I N 2.374 123.111 120.570 0.279 0.000 2.439 314 I HA 0.200 4.371 4.170 0.001 0.000 0.285 314 I C -0.591 175.598 176.117 0.121 0.000 1.021 314 I CA -0.648 60.731 61.300 0.131 0.000 1.091 314 I CB 1.823 39.887 38.000 0.107 0.000 1.242 314 I HN 0.336 nan 8.210 nan 0.000 0.439 315 K N 6.189 126.616 120.400 0.045 0.000 2.262 315 K HA 0.580 4.901 4.320 0.001 0.000 0.282 315 K C -1.264 175.315 176.600 -0.035 0.000 1.066 315 K CA -0.361 55.949 56.287 0.038 0.000 0.901 315 K CB 1.111 33.632 32.500 0.035 0.000 1.089 315 K HN 0.431 nan 8.250 nan 0.000 0.476 316 V N 2.921 122.825 119.914 -0.016 0.000 2.448 316 V HA 0.233 4.354 4.120 0.001 0.000 0.295 316 V C -0.435 175.664 176.094 0.008 0.000 1.025 316 V CA -0.919 61.309 62.300 -0.120 0.000 0.859 316 V CB 1.695 33.332 31.823 -0.309 0.000 0.988 316 V HN 0.732 nan 8.190 nan 0.000 0.431 317 E N 1.839 122.038 120.200 -0.003 0.000 2.250 317 E HA 0.862 5.213 4.350 0.001 0.000 0.269 317 E C 0.460 177.097 176.600 0.061 0.000 1.018 317 E CA 0.152 56.577 56.400 0.041 0.000 0.873 317 E CB 1.867 31.586 29.700 0.033 0.000 1.134 317 E HN 1.533 nan 8.360 nan 0.000 0.403 318 G N 0.014 108.863 108.800 0.082 0.000 2.302 318 G HA2 0.132 4.093 3.960 0.001 0.000 0.276 318 G HA3 0.132 4.093 3.960 0.001 0.000 0.276 318 G C -1.116 173.855 174.900 0.118 0.000 1.316 318 G CA -0.664 44.489 45.100 0.089 0.000 0.988 318 G HN 0.513 nan 8.290 nan 0.000 0.479 319 K N 0.032 120.499 120.400 0.113 0.000 2.185 319 K HA 0.463 4.784 4.320 0.001 0.000 0.269 319 K C -0.059 176.645 176.600 0.174 0.000 0.987 319 K CA -0.617 55.754 56.287 0.139 0.000 0.865 319 K CB 1.637 34.196 32.500 0.098 0.000 1.090 319 K HN 0.638 nan 8.250 nan 0.000 0.450 320 W N 3.679 125.012 121.300 0.055 0.000 2.223 320 W HA 0.078 4.739 4.660 0.001 0.000 0.334 320 W C -0.101 176.451 176.519 0.055 0.000 1.334 320 W CA 0.355 57.735 57.345 0.059 0.000 1.246 320 W CB 0.429 29.916 29.460 0.045 0.000 1.184 320 W HN 0.574 nan 8.180 nan 0.000 0.563 321 N N 4.479 122.769 118.700 -0.684 0.000 2.511 321 N HA 0.032 4.773 4.740 0.001 0.000 0.249 321 N C 0.140 175.365 175.510 -0.475 0.000 0.971 321 N CA -0.138 52.662 53.050 -0.417 0.000 0.938 321 N CB 0.739 39.033 38.487 -0.323 0.000 1.131 321 N HN 0.311 nan 8.380 nan 0.000 0.505 322 D N 1.460 121.829 120.400 -0.051 0.000 2.312 322 D HA -0.058 4.583 4.640 0.001 0.000 0.211 322 D C 0.606 176.940 176.300 0.057 0.000 0.964 322 D CA 0.746 54.833 54.000 0.146 0.000 0.877 322 D CB 0.483 41.411 40.800 0.213 0.000 0.924 322 D HN 0.569 nan 8.370 nan 0.000 0.515 323 D N -0.128 120.264 120.400 -0.013 0.000 2.123 323 D HA -0.075 4.565 4.640 0.001 0.000 0.200 323 D C 2.280 178.565 176.300 -0.025 0.000 0.976 323 D CA 0.397 54.391 54.000 -0.010 0.000 0.831 323 D CB -0.085 40.704 40.800 -0.019 0.000 0.974 323 D HN 0.284 nan 8.370 nan 0.000 0.469 324 L N -0.797 120.374 121.223 -0.087 0.000 2.072 324 L HA 0.057 4.398 4.340 0.001 0.000 0.205 324 L C 1.270 178.122 176.870 -0.031 0.000 1.079 324 L CA 0.639 55.430 54.840 -0.082 0.000 0.752 324 L CB 0.050 42.019 42.059 -0.151 0.000 0.906 324 L HN 0.024 nan 8.230 nan 0.000 0.436 325 M N -0.638 118.949 119.600 -0.020 0.000 2.365 325 M HA 0.328 4.809 4.480 0.001 0.000 0.288 325 M C -1.745 174.778 176.300 0.373 0.000 1.152 325 M CA -0.532 54.871 55.300 0.172 0.000 0.948 325 M CB 2.217 34.969 32.600 0.254 0.000 1.729 325 M HN -0.223 nan 8.290 nan 0.000 0.487 326 K N 3.077 123.647 120.400 0.284 0.000 2.553 326 K HA 0.287 4.607 4.320 0.001 0.000 0.250 326 K C -1.520 175.169 176.600 0.148 0.000 0.953 326 K CA -0.495 55.946 56.287 0.256 0.000 0.800 326 K CB 2.404 35.014 32.500 0.184 0.000 1.243 326 K HN 0.839 nan 8.250 nan 0.000 0.435 327 Q N 5.942 125.798 119.800 0.094 0.000 2.348 327 Q HA 0.073 4.414 4.340 0.001 0.000 0.251 327 Q C 0.787 176.807 176.000 0.034 0.000 1.113 327 Q CA -0.280 55.546 55.803 0.037 0.000 0.902 327 Q CB 0.483 29.209 28.738 -0.019 0.000 1.333 327 Q HN 0.617 nan 8.270 nan 0.000 0.457 328 I N 2.434 123.027 120.570 0.038 0.000 2.233 328 I HA -0.106 4.065 4.170 0.001 0.000 0.243 328 I C 0.462 176.589 176.117 0.018 0.000 1.093 328 I CA 1.431 62.750 61.300 0.032 0.000 1.380 328 I CB -0.406 37.614 38.000 0.033 0.000 1.067 328 I HN 0.491 nan 8.210 nan 0.000 0.413 329 K N 1.331 121.739 120.400 0.013 0.000 2.579 329 K HA 0.541 4.861 4.320 0.001 0.000 0.250 329 K C -0.580 176.019 176.600 -0.002 0.000 0.952 329 K CA -0.409 55.880 56.287 0.005 0.000 0.857 329 K CB 2.392 34.895 32.500 0.006 0.000 1.123 329 K HN -0.001 nan 8.250 nan 0.000 0.433 330 A N 4.074 126.889 122.820 -0.010 0.000 2.448 330 A HA 0.305 4.626 4.320 0.001 0.000 0.239 330 A C -1.930 175.646 177.584 -0.014 0.000 1.080 330 A CA -0.680 51.346 52.037 -0.017 0.000 0.779 330 A CB -0.685 18.300 19.000 -0.025 0.000 1.026 330 A HN 0.390 nan 8.150 nan 0.000 0.499 331 P HA 0.352 nan 4.420 nan 0.000 0.261 331 P C -0.435 176.858 177.300 -0.013 0.000 1.183 331 P CA 0.966 64.057 63.100 -0.014 0.000 0.761 331 P CB 0.532 32.221 31.700 -0.017 0.000 0.785 332 A N 4.378 127.192 122.820 -0.010 0.000 2.606 332 A HA 0.677 4.998 4.320 0.001 0.000 0.293 332 A C -2.702 174.878 177.584 -0.007 0.000 1.082 332 A CA -1.367 50.665 52.037 -0.009 0.000 0.685 332 A CB -0.169 18.826 19.000 -0.007 0.000 1.284 332 A HN 0.335 nan 8.150 nan 0.000 0.408 333 P HA 0.212 nan 4.420 nan 0.000 0.263 333 P C -0.498 176.800 177.300 -0.005 0.000 1.175 333 P CA 0.285 63.381 63.100 -0.006 0.000 0.761 333 P CB 0.047 31.744 31.700 -0.006 0.000 0.794 334 I N 5.024 125.591 120.570 -0.005 0.000 2.662 334 I HA -0.004 4.166 4.170 0.001 0.000 0.285 334 I C -1.476 174.639 176.117 -0.003 0.000 1.161 334 I CA -1.364 59.934 61.300 -0.003 0.000 1.415 334 I CB -0.441 37.557 38.000 -0.004 0.000 1.385 334 I HN 0.285 nan 8.210 nan 0.000 0.552 335 P HA 0.055 nan 4.420 nan 0.000 0.262 335 P C -0.147 177.152 177.300 -0.002 0.000 1.182 335 P CA -0.065 63.034 63.100 -0.002 0.000 0.761 335 P CB 0.377 32.077 31.700 -0.001 0.000 0.795 336 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