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 1wa1_1_X 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 GQIKVEGKWN 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 0.000 176.205 176.300 -0.158 0.000 2.045 2 D CA 0.000 53.964 54.000 -0.059 0.000 0.868 2 D CB 0.000 40.773 40.800 -0.045 0.000 0.688 3 A N 3.128 125.753 122.820 -0.325 0.000 2.015 3 A HA -0.102 4.218 4.320 0.001 0.000 0.219 3 A C 1.564 178.931 177.584 -0.361 0.000 1.163 3 A CA 1.402 53.053 52.037 -0.643 0.000 0.646 3 A CB -0.212 18.067 19.000 -1.201 0.000 0.806 3 A HN 0.682 nan 8.150 nan 0.000 0.448 4 D N -0.087 120.193 120.400 -0.200 0.000 2.178 4 D HA -0.069 4.571 4.640 0.001 0.000 0.201 4 D C 2.055 178.326 176.300 -0.047 0.000 0.980 4 D CA 1.889 55.836 54.000 -0.088 0.000 0.842 4 D CB -0.116 40.648 40.800 -0.059 0.000 0.948 4 D HN 0.594 nan 8.370 nan 0.000 0.472 5 K N 0.388 120.745 120.400 -0.070 0.000 2.426 5 K HA 0.148 4.469 4.320 0.001 0.000 0.193 5 K C 1.286 177.861 176.600 -0.042 0.000 1.028 5 K CA 0.123 56.386 56.287 -0.041 0.000 1.047 5 K CB -0.565 31.912 32.500 -0.038 0.000 0.821 5 K HN 0.129 nan 8.250 nan 0.000 0.513 6 L N 1.114 122.284 121.223 -0.089 0.000 2.439 6 L HA 0.294 4.635 4.340 0.001 0.000 0.261 6 L C -2.185 174.650 176.870 -0.059 0.000 1.153 6 L CA -2.267 52.517 54.840 -0.094 0.000 0.808 6 L CB 1.019 42.985 42.059 -0.155 0.000 1.126 6 L HN 0.075 nan 8.230 nan 0.000 0.460 7 P HA 0.068 nan 4.420 nan 0.000 0.268 7 P C -1.003 176.258 177.300 -0.064 0.000 1.205 7 P CA 0.110 63.211 63.100 0.001 0.000 0.771 7 P CB 0.331 32.022 31.700 -0.016 0.000 0.858 8 H N 0.395 119.426 119.070 -0.065 0.000 2.463 8 H HA 0.414 4.971 4.556 0.001 0.000 0.332 8 H C 0.408 175.686 175.328 -0.083 0.000 1.127 8 H CA -0.200 55.801 56.048 -0.078 0.000 1.238 8 H CB 1.477 31.190 29.762 -0.082 0.000 1.478 8 H HN 0.420 nan 8.280 nan 0.000 0.499 9 T N 0.184 114.721 114.554 -0.028 0.000 2.924 9 T HA 0.523 4.873 4.350 0.001 0.000 0.291 9 T C -0.347 174.274 174.700 -0.133 0.000 1.045 9 T CA -1.221 60.836 62.100 -0.071 0.000 1.015 9 T CB 2.391 71.204 68.868 -0.091 0.000 1.103 9 T HN 0.431 nan 8.240 nan 0.000 0.496 10 K N 1.190 121.501 120.400 -0.149 0.000 2.376 10 K HA 0.667 4.988 4.320 0.001 0.000 0.257 10 K C -1.330 175.114 176.600 -0.260 0.000 0.939 10 K CA -0.846 55.318 56.287 -0.205 0.000 0.809 10 K CB 2.353 34.779 32.500 -0.123 0.000 1.121 10 K HN 0.435 nan 8.250 nan 0.000 0.425 11 V N 2.336 121.991 119.914 -0.431 0.000 2.459 11 V HA 0.279 4.399 4.120 0.001 0.000 0.295 11 V C -0.188 175.742 176.094 -0.272 0.000 1.029 11 V CA -0.683 61.352 62.300 -0.442 0.000 0.874 11 V CB 1.947 33.290 31.823 -0.799 0.000 0.985 11 V HN 0.746 nan 8.190 nan 0.000 0.438 12 T N 6.577 121.034 114.554 -0.162 0.000 2.744 12 T HA 0.535 4.886 4.350 0.001 0.000 0.291 12 T C -0.027 174.673 174.700 0.000 0.000 0.957 12 T CA -0.140 61.930 62.100 -0.050 0.000 1.002 12 T CB 0.343 69.203 68.868 -0.014 0.000 0.919 12 T HN 0.325 nan 8.240 nan 0.000 0.468 13 L N 3.655 124.923 121.223 0.076 0.000 2.436 13 L HA 0.632 4.973 4.340 0.001 0.000 0.265 13 L C 0.452 177.415 176.870 0.154 0.000 1.168 13 L CA -0.694 54.242 54.840 0.160 0.000 0.815 13 L CB 0.727 42.897 42.059 0.186 0.000 1.109 13 L HN 0.407 nan 8.230 nan 0.000 0.462 14 V N -0.559 119.471 119.914 0.193 0.000 2.864 14 V HA 0.834 4.954 4.120 0.001 0.000 0.314 14 V C 0.037 176.216 176.094 0.141 0.000 1.073 14 V CA -1.019 61.373 62.300 0.152 0.000 0.956 14 V CB 1.627 33.543 31.823 0.155 0.000 1.023 14 V HN 0.831 nan 8.190 nan 0.000 0.435 15 A N 3.903 126.792 122.820 0.114 0.000 2.477 15 A HA 0.633 4.954 4.320 0.001 0.000 0.246 15 A C -2.199 175.449 177.584 0.107 0.000 1.078 15 A CA -0.981 51.117 52.037 0.102 0.000 0.770 15 A CB -0.743 18.305 19.000 0.081 0.000 1.011 15 A HN 0.846 nan 8.150 nan 0.000 0.494 16 P HA 0.053 nan 4.420 nan 0.000 0.267 16 P C -1.860 175.497 177.300 0.096 0.000 1.201 16 P CA -0.705 62.455 63.100 0.101 0.000 0.775 16 P CB 0.154 31.906 31.700 0.086 0.000 0.854 17 P HA 0.043 nan 4.420 nan 0.000 0.249 17 P C -0.004 177.443 177.300 0.244 0.000 1.229 17 P CA 0.524 63.711 63.100 0.146 0.000 0.788 17 P CB 0.484 32.241 31.700 0.095 0.000 1.072 18 Q N -0.019 119.902 119.800 0.203 0.000 2.382 18 Q HA 0.357 4.698 4.340 0.001 0.000 0.229 18 Q C -0.152 175.918 176.000 0.116 0.000 1.006 18 Q CA -0.002 55.900 55.803 0.165 0.000 0.916 18 Q CB 0.746 29.569 28.738 0.141 0.000 1.235 18 Q HN -0.115 nan 8.270 nan 0.000 0.512 19 V N 0.847 120.809 119.914 0.080 0.000 2.656 19 V HA 0.268 4.388 4.120 0.001 0.000 0.307 19 V C -0.794 175.364 176.094 0.105 0.000 1.051 19 V CA -1.103 61.230 62.300 0.055 0.000 0.893 19 V CB 1.433 33.254 31.823 -0.004 0.000 0.999 19 V HN 0.931 nan 8.190 nan 0.000 0.426 20 H N 3.655 122.827 119.070 0.170 0.000 2.948 20 H HA 0.303 4.859 4.556 0.001 0.000 0.351 20 H C -2.661 172.831 175.328 0.273 0.000 1.079 20 H CA -1.671 54.489 56.048 0.186 0.000 1.407 20 H CB -0.424 29.446 29.762 0.181 0.000 1.373 20 H HN 0.368 nan 8.280 nan 0.000 0.605 21 P HA 0.013 nan 4.420 nan 0.000 0.263 21 P C -0.549 176.968 177.300 0.362 0.000 1.175 21 P CA 0.908 64.145 63.100 0.229 0.000 0.761 21 P CB 0.226 32.016 31.700 0.149 0.000 0.794 22 H N -0.065 119.079 119.070 0.124 0.000 3.003 22 H HA 0.412 4.968 4.556 0.001 0.000 0.327 22 H C -1.135 174.252 175.328 0.098 0.000 1.353 22 H CA -0.902 55.234 56.048 0.146 0.000 1.142 22 H CB 0.976 30.807 29.762 0.116 0.000 1.864 22 H HN 0.306 nan 8.280 nan 0.000 0.529 23 E N 0.788 121.095 120.200 0.178 0.000 2.313 23 E HA 0.145 4.496 4.350 0.001 0.000 0.272 23 E C 0.194 176.942 176.600 0.247 0.000 1.038 23 E CA -0.429 56.030 56.400 0.099 0.000 0.863 23 E CB 2.345 32.101 29.700 0.093 0.000 1.060 23 E HN 0.521 nan 8.360 nan 0.000 0.402 24 Q N 0.838 120.674 119.800 0.061 0.000 1.738 24 Q HA 0.211 4.551 4.340 0.001 0.000 0.471 24 Q C 0.167 176.261 176.000 0.156 0.000 0.931 24 Q CA -0.079 55.773 55.803 0.081 0.000 0.869 24 Q CB -0.144 28.495 28.738 -0.164 0.000 1.561 24 Q HN 0.604 nan 8.270 nan 0.000 0.400 25 A N 0.793 123.622 122.820 0.016 0.000 2.498 25 A HA 0.283 4.603 4.320 0.001 0.000 0.239 25 A C -0.073 177.484 177.584 -0.044 0.000 1.068 25 A CA 0.593 52.628 52.037 -0.004 0.000 0.766 25 A CB 0.296 19.273 19.000 -0.040 0.000 1.003 25 A HN 0.302 nan 8.150 nan 0.000 0.497 26 T N 0.612 115.106 114.554 -0.100 0.000 2.916 26 T HA 0.443 4.793 4.350 0.001 0.000 0.305 26 T C 0.426 175.050 174.700 -0.126 0.000 1.119 26 T CA -0.663 61.340 62.100 -0.160 0.000 1.008 26 T CB 1.115 69.769 68.868 -0.357 0.000 1.129 26 T HN 0.613 nan 8.240 nan 0.000 0.480 27 K N 1.464 121.803 120.400 -0.102 0.000 2.444 27 K HA 0.202 4.522 4.320 0.001 0.000 0.193 27 K C 0.914 177.466 176.600 -0.081 0.000 1.024 27 K CA -0.118 56.123 56.287 -0.077 0.000 1.077 27 K CB 0.338 32.803 32.500 -0.059 0.000 0.833 27 K HN 0.424 nan 8.250 nan 0.000 0.517 28 S N 0.506 116.140 115.700 -0.110 0.000 2.576 28 S HA 0.279 4.749 4.470 0.001 0.000 0.276 28 S C 0.462 175.009 174.600 -0.089 0.000 1.339 28 S CA -0.695 57.446 58.200 -0.099 0.000 1.039 28 S CB 0.712 63.840 63.200 -0.120 0.000 0.902 28 S HN 0.314 nan 8.310 nan 0.000 0.516 29 G N 3.006 111.771 108.800 -0.058 0.000 2.547 29 G HA2 0.530 4.491 3.960 0.001 0.000 0.291 29 G HA3 0.530 4.491 3.960 0.001 0.000 0.291 29 G C -2.854 172.028 174.900 -0.030 0.000 1.211 29 G CA -1.564 43.513 45.100 -0.039 0.000 0.950 29 G HN 0.582 nan 8.290 nan 0.000 0.504 30 P HA 0.156 nan 4.420 nan 0.000 0.265 30 P C -0.445 176.862 177.300 0.013 0.000 1.187 30 P CA 0.450 63.563 63.100 0.022 0.000 0.766 30 P CB 0.545 32.283 31.700 0.064 0.000 0.820 31 K N 0.744 121.152 120.400 0.013 0.000 2.444 31 K HA 0.534 4.854 4.320 0.001 0.000 0.252 31 K C -1.166 175.402 176.600 -0.053 0.000 0.993 31 K CA -1.162 55.098 56.287 -0.045 0.000 0.847 31 K CB 1.745 34.210 32.500 -0.058 0.000 1.340 31 K HN -0.009 nan 8.250 nan 0.000 0.446 32 V N 2.348 122.122 119.914 -0.234 0.000 2.368 32 V HA 0.133 4.253 4.120 0.001 0.000 0.266 32 V C -0.300 175.649 176.094 -0.242 0.000 1.045 32 V CA -0.703 61.413 62.300 -0.307 0.000 0.899 32 V CB 0.988 32.366 31.823 -0.742 0.000 1.006 32 V HN 0.403 nan 8.190 nan 0.000 0.470 33 V N 5.295 125.115 119.914 -0.157 0.000 2.383 33 V HA 0.334 4.454 4.120 0.001 0.000 0.275 33 V C 0.264 176.192 176.094 -0.276 0.000 1.036 33 V CA -0.592 61.576 62.300 -0.221 0.000 0.889 33 V CB 1.172 32.899 31.823 -0.161 0.000 0.985 33 V HN 0.863 nan 8.190 nan 0.000 0.459 34 E N 4.190 124.183 120.200 -0.344 0.000 2.175 34 E HA 0.612 4.963 4.350 0.001 0.000 0.278 34 E C -1.353 174.979 176.600 -0.446 0.000 0.969 34 E CA -0.237 56.023 56.400 -0.233 0.000 0.796 34 E CB 1.571 31.214 29.700 -0.095 0.000 1.104 34 E HN 0.543 nan 8.360 nan 0.000 0.395 35 F N 0.315 120.225 119.950 -0.066 0.000 2.593 35 F HA 0.478 5.006 4.527 0.001 0.000 0.320 35 F C 0.171 175.954 175.800 -0.029 0.000 1.060 35 F CA -0.702 57.263 58.000 -0.059 0.000 0.940 35 F CB 2.348 41.306 39.000 -0.069 0.000 1.268 35 F HN 0.153 nan 8.300 nan 0.000 0.475 36 T N 2.571 117.234 114.554 0.181 0.000 2.886 36 T HA 0.659 5.010 4.350 0.001 0.000 0.292 36 T C -0.721 174.048 174.700 0.115 0.000 1.012 36 T CA -0.692 61.479 62.100 0.119 0.000 0.982 36 T CB 1.532 70.444 68.868 0.073 0.000 1.018 36 T HN 0.394 nan 8.240 nan 0.000 0.451 37 M N 1.959 121.621 119.600 0.104 0.000 2.457 37 M HA 0.452 4.933 4.480 0.001 0.000 0.300 37 M C -0.809 175.567 176.300 0.126 0.000 1.141 37 M CA -0.709 54.663 55.300 0.119 0.000 0.901 37 M CB 2.698 35.369 32.600 0.119 0.000 1.687 37 M HN 0.478 nan 8.290 nan 0.000 0.449 38 T N 3.328 117.948 114.554 0.110 0.000 2.786 38 T HA 0.569 4.920 4.350 0.001 0.000 0.283 38 T C -0.114 174.609 174.700 0.038 0.000 0.992 38 T CA -0.509 61.632 62.100 0.069 0.000 0.954 38 T CB 0.741 69.636 68.868 0.045 0.000 0.934 38 T HN 0.425 nan 8.240 nan 0.000 0.440 39 I N 2.958 123.509 120.570 -0.031 0.000 2.588 39 I HA 0.208 4.379 4.170 0.001 0.000 0.283 39 I C 0.783 176.802 176.117 -0.163 0.000 1.119 39 I CA 0.141 61.323 61.300 -0.197 0.000 1.419 39 I CB 0.517 38.272 38.000 -0.409 0.000 1.394 39 I HN 0.566 nan 8.210 nan 0.000 0.562 40 E N 6.316 126.404 120.200 -0.187 0.000 2.244 40 E HA 0.298 4.648 4.350 0.001 0.000 0.260 40 E C -1.214 175.285 176.600 -0.170 0.000 0.884 40 E CA -0.652 55.669 56.400 -0.133 0.000 0.777 40 E CB 1.126 30.779 29.700 -0.077 0.000 1.197 40 E HN 0.531 nan 8.360 nan 0.000 0.416 41 E N 3.945 124.062 120.200 -0.138 0.000 2.259 41 E HA 0.293 4.643 4.350 0.001 0.000 0.281 41 E C -0.725 175.823 176.600 -0.087 0.000 1.027 41 E CA -0.219 56.105 56.400 -0.128 0.000 0.838 41 E CB 1.158 30.807 29.700 -0.085 0.000 1.066 41 E HN 0.404 nan 8.360 nan 0.000 0.401 42 K N 1.185 121.532 120.400 -0.089 0.000 2.587 42 K HA 0.328 4.649 4.320 0.001 0.000 0.276 42 K C -1.259 175.308 176.600 -0.054 0.000 0.956 42 K CA -1.109 55.143 56.287 -0.058 0.000 0.857 42 K CB 1.319 33.786 32.500 -0.055 0.000 1.431 42 K HN 0.151 nan 8.250 nan 0.000 0.420 43 K N 2.679 123.062 120.400 -0.028 0.000 2.339 43 K HA 0.255 4.576 4.320 0.001 0.000 0.286 43 K C -0.889 175.689 176.600 -0.036 0.000 1.050 43 K CA -0.060 56.216 56.287 -0.018 0.000 0.956 43 K CB 0.555 33.060 32.500 0.008 0.000 0.990 43 K HN 0.610 nan 8.250 nan 0.000 0.475 44 M N 3.423 122.992 119.600 -0.052 0.000 2.464 44 M HA 0.265 4.746 4.480 0.001 0.000 0.308 44 M C -0.924 175.332 176.300 -0.074 0.000 1.127 44 M CA -1.212 54.047 55.300 -0.068 0.000 0.913 44 M CB 2.314 34.857 32.600 -0.095 0.000 1.689 44 M HN 0.177 nan 8.290 nan 0.000 0.445 45 V N 3.581 123.455 119.914 -0.066 0.000 2.461 45 V HA 0.155 4.275 4.120 0.001 0.000 0.275 45 V C 0.527 176.566 176.094 -0.093 0.000 1.047 45 V CA -0.150 62.107 62.300 -0.072 0.000 0.955 45 V CB 0.906 32.702 31.823 -0.045 0.000 0.988 45 V HN 0.853 nan 8.190 nan 0.000 0.471 46 I N 0.834 121.321 120.570 -0.139 0.000 4.154 46 I HA 0.459 4.629 4.170 0.001 0.000 0.334 46 I C 0.233 176.274 176.117 -0.128 0.000 1.371 46 I CA -0.034 61.168 61.300 -0.164 0.000 1.110 46 I CB 0.213 38.056 38.000 -0.261 0.000 1.085 46 I HN 0.644 nan 8.210 nan 0.000 0.398 47 D N -1.320 119.027 120.400 -0.089 0.000 2.744 47 D HA 0.243 4.883 4.640 0.001 0.000 0.304 47 D C -0.116 176.186 176.300 0.003 0.000 1.179 47 D CA -0.519 53.477 54.000 -0.008 0.000 1.024 47 D CB 0.253 41.101 40.800 0.079 0.000 1.453 47 D HN -0.138 nan 8.370 nan 0.000 0.529 48 D N -1.239 119.176 120.400 0.024 0.000 2.339 48 D HA 0.005 4.646 4.640 0.001 0.000 0.217 48 D C 0.896 177.212 176.300 0.027 0.000 1.050 48 D CA 0.480 54.492 54.000 0.020 0.000 0.856 48 D CB 0.351 41.162 40.800 0.019 0.000 0.922 48 D HN 0.580 nan 8.370 nan 0.000 0.518 49 K N -0.614 119.812 120.400 0.043 0.000 2.397 49 K HA 0.339 4.660 4.320 0.001 0.000 0.202 49 K C 1.057 177.684 176.600 0.045 0.000 1.022 49 K CA 0.263 56.581 56.287 0.051 0.000 1.141 49 K CB 0.609 33.156 32.500 0.078 0.000 0.857 49 K HN -0.072 nan 8.250 nan 0.000 0.514 50 G N 0.881 109.695 108.800 0.023 0.000 2.157 50 G HA2 -0.243 3.718 3.960 0.001 0.000 0.239 50 G HA3 -0.243 3.718 3.960 0.001 0.000 0.239 50 G C 0.029 174.928 174.900 -0.002 0.000 0.982 50 G CA 0.163 45.268 45.100 0.009 0.000 0.650 50 G HN 0.363 nan 8.290 nan 0.000 0.527 51 T N 2.135 116.681 114.554 -0.013 0.000 2.928 51 T HA 0.457 4.808 4.350 0.001 0.000 0.305 51 T C 0.943 175.570 174.700 -0.121 0.000 1.035 51 T CA 1.048 63.105 62.100 -0.072 0.000 1.145 51 T CB 1.041 69.780 68.868 -0.216 0.000 0.963 51 T HN 0.980 nan 8.240 nan 0.000 0.545 52 T N 1.096 115.598 114.554 -0.087 0.000 2.925 52 T HA 0.684 5.034 4.350 0.001 0.000 0.285 52 T C -0.681 173.976 174.700 -0.072 0.000 1.021 52 T CA -1.103 60.953 62.100 -0.073 0.000 1.042 52 T CB 1.366 70.223 68.868 -0.020 0.000 1.037 52 T HN 0.351 nan 8.240 nan 0.000 0.481 53 L N 1.556 122.739 121.223 -0.068 0.000 2.362 53 L HA 0.448 4.788 4.340 0.001 0.000 0.275 53 L C -0.332 176.540 176.870 0.004 0.000 0.998 53 L CA -0.514 54.306 54.840 -0.034 0.000 0.820 53 L CB 1.946 43.947 42.059 -0.097 0.000 1.270 53 L HN 0.628 nan 8.230 nan 0.000 0.415 54 Q N 4.376 124.217 119.800 0.069 0.000 2.381 54 Q HA 0.434 4.775 4.340 0.001 0.000 0.243 54 Q C -0.373 175.607 176.000 -0.034 0.000 1.154 54 Q CA 0.025 55.859 55.803 0.051 0.000 0.899 54 Q CB 0.905 29.720 28.738 0.127 0.000 1.396 54 Q HN 0.768 nan 8.270 nan 0.000 0.485 55 A N 3.586 126.351 122.820 -0.092 0.000 2.269 55 A HA 0.835 5.155 4.320 0.001 0.000 0.319 55 A C -0.212 177.237 177.584 -0.224 0.000 1.110 55 A CA -0.523 51.415 52.037 -0.165 0.000 0.847 55 A CB 0.954 19.856 19.000 -0.163 0.000 1.161 55 A HN 0.699 nan 8.150 nan 0.000 0.497 56 M N 1.355 120.785 119.600 -0.284 0.000 2.326 56 M HA 0.467 4.948 4.480 0.001 0.000 0.292 56 M C -0.579 175.527 176.300 -0.322 0.000 1.081 56 M CA -0.338 54.764 55.300 -0.332 0.000 0.919 56 M CB 2.599 34.938 32.600 -0.435 0.000 1.634 56 M HN 0.850 nan 8.290 nan 0.000 0.451 57 T N -0.895 113.457 114.554 -0.337 0.000 2.903 57 T HA 0.717 5.067 4.350 0.001 0.000 0.299 57 T C -0.950 173.549 174.700 -0.335 0.000 1.093 57 T CA -0.697 61.243 62.100 -0.267 0.000 1.002 57 T CB 1.171 69.953 68.868 -0.144 0.000 1.127 57 T HN 0.301 nan 8.240 nan 0.000 0.488 58 F N 2.338 122.265 119.950 -0.037 0.000 2.438 58 F HA 0.418 4.946 4.527 0.001 0.000 0.356 58 F C 1.350 177.159 175.800 0.015 0.000 1.099 58 F CA -0.271 57.734 58.000 0.008 0.000 1.185 58 F CB 0.333 39.405 39.000 0.121 0.000 1.115 58 F HN 0.741 nan 8.300 nan 0.000 0.526 59 N N 2.035 120.837 118.700 0.170 0.000 2.741 59 N HA -0.213 4.528 4.740 0.001 0.000 0.251 59 N C 1.040 176.587 175.510 0.061 0.000 1.112 59 N CA 1.378 54.495 53.050 0.111 0.000 0.750 59 N CB -1.177 37.395 38.487 0.141 0.000 1.119 59 N HN 1.088 nan 8.380 nan 0.000 0.561 60 G N -2.527 106.284 108.800 0.018 0.000 2.176 60 G HA2 -0.270 3.691 3.960 0.001 0.000 0.253 60 G HA3 -0.270 3.691 3.960 0.001 0.000 0.253 60 G C 0.008 174.897 174.900 -0.017 0.000 0.979 60 G CA 0.976 46.069 45.100 -0.012 0.000 0.641 60 G HN 1.441 nan 8.290 nan 0.000 0.530 61 S N -0.745 114.959 115.700 0.006 0.000 2.566 61 S HA 0.847 5.317 4.470 0.001 0.000 0.298 61 S C -0.429 174.144 174.600 -0.046 0.000 1.083 61 S CA -0.848 57.347 58.200 -0.009 0.000 0.978 61 S CB 2.198 65.421 63.200 0.039 0.000 1.073 61 S HN 0.350 nan 8.310 nan 0.000 0.491 62 M N 3.152 122.674 119.600 -0.130 0.000 2.114 62 M HA 0.434 4.915 4.480 0.001 0.000 0.332 62 M C -2.462 173.811 176.300 -0.046 0.000 1.014 62 M CA -2.082 53.049 55.300 -0.282 0.000 0.956 62 M CB 2.074 34.229 32.600 -0.741 0.000 1.551 62 M HN 0.538 nan 8.290 nan 0.000 0.427 63 P HA 0.181 nan 4.420 nan 0.000 0.277 63 P C 0.128 177.519 177.300 0.153 0.000 1.276 63 P CA -0.202 63.065 63.100 0.279 0.000 0.788 63 P CB 0.385 32.231 31.700 0.244 0.000 1.114 64 G N 0.252 109.167 108.800 0.191 0.000 2.699 64 G HA2 0.255 4.216 3.960 0.001 0.000 0.246 64 G HA3 0.255 4.216 3.960 0.001 0.000 0.246 64 G C -2.227 172.794 174.900 0.201 0.000 1.219 64 G CA -0.873 44.380 45.100 0.256 0.000 0.866 64 G HN 0.434 nan 8.290 nan 0.000 0.572 65 P HA 0.129 nan 4.420 nan 0.000 0.272 65 P C -0.092 177.326 177.300 0.197 0.000 1.223 65 P CA -0.026 63.182 63.100 0.180 0.000 0.784 65 P CB 0.659 32.462 31.700 0.171 0.000 0.923 66 T N 3.014 117.655 114.554 0.145 0.000 2.794 66 T HA 0.284 4.635 4.350 0.001 0.000 0.296 66 T C 0.215 174.983 174.700 0.112 0.000 0.949 66 T CA 0.047 62.214 62.100 0.112 0.000 1.101 66 T CB -0.178 68.707 68.868 0.030 0.000 0.905 66 T HN 0.139 nan 8.240 nan 0.000 0.516 67 L N 4.550 125.793 121.223 0.033 0.000 2.275 67 L HA 0.493 4.833 4.340 0.001 0.000 0.288 67 L C -0.226 176.650 176.870 0.009 0.000 1.046 67 L CA -0.277 54.494 54.840 -0.114 0.000 0.805 67 L CB 1.436 43.083 42.059 -0.687 0.000 1.193 67 L HN 0.368 nan 8.230 nan 0.000 0.426 68 V N 4.389 124.466 119.914 0.272 0.000 2.448 68 V HA 0.789 4.910 4.120 0.001 0.000 0.295 68 V C -0.041 176.179 176.094 0.211 0.000 1.025 68 V CA -0.686 61.624 62.300 0.017 0.000 0.859 68 V CB 1.815 33.349 31.823 -0.482 0.000 0.988 68 V HN 0.579 nan 8.190 nan 0.000 0.431 69 V N 1.775 121.722 119.914 0.055 0.000 3.119 69 V HA 0.743 4.863 4.120 0.001 0.000 0.311 69 V C -0.982 175.030 176.094 -0.137 0.000 1.259 69 V CA -0.903 61.440 62.300 0.072 0.000 1.067 69 V CB 2.240 34.119 31.823 0.092 0.000 1.123 69 V HN 0.825 nan 8.190 nan 0.000 0.463 70 H N -0.309 118.791 119.070 0.050 0.000 2.533 70 H HA 0.556 5.113 4.556 0.001 0.000 0.343 70 H C -0.238 175.092 175.328 0.004 0.000 1.160 70 H CA -0.241 55.829 56.048 0.037 0.000 1.218 70 H CB 1.368 31.147 29.762 0.029 0.000 1.566 70 H HN 0.924 nan 8.280 nan 0.000 0.522 71 E N 0.909 121.180 120.200 0.118 0.000 2.465 71 E HA 0.095 4.445 4.350 0.001 0.000 0.260 71 E C 0.633 177.241 176.600 0.013 0.000 0.980 71 E CA 1.062 57.492 56.400 0.050 0.000 0.927 71 E CB 0.006 29.746 29.700 0.067 0.000 0.934 71 E HN 0.936 nan 8.360 nan 0.000 0.459 72 G N 4.051 112.809 108.800 -0.071 0.000 2.241 72 G HA2 -0.229 3.731 3.960 0.001 0.000 0.244 72 G HA3 -0.229 3.731 3.960 0.001 0.000 0.244 72 G C 0.005 174.801 174.900 -0.172 0.000 0.998 72 G CA 0.151 45.180 45.100 -0.119 0.000 0.621 72 G HN 0.647 nan 8.290 nan 0.000 0.519 73 D N -0.141 120.191 120.400 -0.112 0.000 2.363 73 D HA 0.486 5.127 4.640 0.001 0.000 0.240 73 D C 0.073 176.183 176.300 -0.317 0.000 1.236 73 D CA 0.420 54.368 54.000 -0.087 0.000 0.927 73 D CB 0.239 41.031 40.800 -0.013 0.000 1.150 73 D HN 0.241 nan 8.370 nan 0.000 0.458 74 Y N -0.642 119.543 120.300 -0.193 0.000 2.352 74 Y HA 0.356 4.906 4.550 0.001 0.000 0.339 74 Y C 0.185 175.858 175.900 -0.377 0.000 0.992 74 Y CA -0.931 56.990 58.100 -0.297 0.000 1.100 74 Y CB 1.416 39.731 38.460 -0.241 0.000 1.192 74 Y HN -0.072 nan 8.280 nan 0.000 0.458 75 V N 3.754 123.321 119.914 -0.577 0.000 2.432 75 V HA 0.286 4.407 4.120 0.001 0.000 0.275 75 V C -0.378 175.449 176.094 -0.445 0.000 1.043 75 V CA -0.663 61.288 62.300 -0.581 0.000 0.925 75 V CB 1.337 32.435 31.823 -1.208 0.000 0.985 75 V HN 0.754 nan 8.190 nan 0.000 0.466 76 Q N 4.271 123.982 119.800 -0.147 0.000 2.401 76 Q HA 0.532 4.873 4.340 0.001 0.000 0.260 76 Q C -1.465 174.556 176.000 0.036 0.000 1.034 76 Q CA -0.628 55.139 55.803 -0.061 0.000 0.737 76 Q CB 1.550 30.273 28.738 -0.025 0.000 1.227 76 Q HN 0.707 nan 8.270 nan 0.000 0.488 77 L N 3.100 124.347 121.223 0.041 0.000 2.295 77 L HA 0.560 4.901 4.340 0.001 0.000 0.285 77 L C -0.854 176.078 176.870 0.102 0.000 1.035 77 L CA 0.235 55.139 54.840 0.106 0.000 0.806 77 L CB 2.021 44.156 42.059 0.126 0.000 1.214 77 L HN 0.477 nan 8.230 nan 0.000 0.426 78 T N 6.392 121.005 114.554 0.099 0.000 2.733 78 T HA 0.431 4.782 4.350 0.001 0.000 0.294 78 T C -0.598 174.160 174.700 0.098 0.000 0.956 78 T CA -0.110 62.041 62.100 0.086 0.000 0.987 78 T CB 0.523 69.430 68.868 0.064 0.000 0.920 78 T HN 0.443 nan 8.240 nan 0.000 0.470 79 L N 6.082 127.369 121.223 0.108 0.000 2.272 79 L HA 0.604 4.944 4.340 0.001 0.000 0.289 79 L C -0.808 176.125 176.870 0.105 0.000 1.032 79 L CA -0.369 54.546 54.840 0.126 0.000 0.810 79 L CB 1.023 43.177 42.059 0.158 0.000 1.205 79 L HN 0.382 nan 8.230 nan 0.000 0.422 80 V N 4.806 124.777 119.914 0.095 0.000 2.417 80 V HA 0.459 4.579 4.120 0.001 0.000 0.291 80 V C -0.323 175.806 176.094 0.059 0.000 1.024 80 V CA -0.699 61.643 62.300 0.070 0.000 0.861 80 V CB 1.527 33.384 31.823 0.056 0.000 0.985 80 V HN 0.764 nan 8.190 nan 0.000 0.436 81 N N 6.441 125.178 118.700 0.061 0.000 2.707 81 N HA 0.434 5.174 4.740 0.001 0.000 0.235 81 N C -2.851 172.689 175.510 0.050 0.000 1.028 81 N CA -2.060 51.027 53.050 0.061 0.000 0.906 81 N CB 1.641 40.199 38.487 0.119 0.000 1.131 81 N HN 0.281 nan 8.380 nan 0.000 0.509 82 P HA 0.070 nan 4.420 nan 0.000 0.268 82 P C 0.196 177.514 177.300 0.030 0.000 1.208 82 P CA -0.079 63.036 63.100 0.026 0.000 0.777 82 P CB 0.698 32.407 31.700 0.014 0.000 0.875 83 A N 1.981 124.816 122.820 0.025 0.000 2.121 83 A HA -0.126 4.194 4.320 0.001 0.000 0.218 83 A C 1.743 179.340 177.584 0.022 0.000 1.154 83 A CA 1.960 54.011 52.037 0.025 0.000 0.679 83 A CB -1.664 17.348 19.000 0.020 0.000 0.795 83 A HN 0.637 nan 8.150 nan 0.000 0.458 84 T N -1.597 112.967 114.554 0.018 0.000 3.007 84 T HA -0.028 4.322 4.350 0.001 0.000 0.270 84 T C 0.787 175.497 174.700 0.016 0.000 1.107 84 T CA 0.373 62.481 62.100 0.014 0.000 1.118 84 T CB -0.442 68.431 68.868 0.008 0.000 0.889 84 T HN 0.322 nan 8.240 nan 0.000 0.506 85 N N 1.100 119.815 118.700 0.025 0.000 2.424 85 N HA 0.547 5.287 4.740 0.001 0.000 0.257 85 N C 1.060 176.595 175.510 0.042 0.000 1.250 85 N CA 0.279 53.353 53.050 0.039 0.000 0.946 85 N CB 1.116 39.648 38.487 0.075 0.000 1.175 85 N HN 0.305 nan 8.380 nan 0.000 0.477 86 A N 0.387 123.232 122.820 0.042 0.000 2.085 86 A HA 0.230 4.550 4.320 0.001 0.000 0.208 86 A C 0.450 178.039 177.584 0.009 0.000 1.191 86 A CA 0.598 52.651 52.037 0.027 0.000 0.799 86 A CB 0.223 19.241 19.000 0.029 0.000 0.877 86 A HN 0.475 nan 8.150 nan 0.000 0.473 87 M N 0.512 120.102 119.600 -0.017 0.000 2.644 87 M HA 0.415 4.895 4.480 0.001 0.000 0.316 87 M C -2.861 173.291 176.300 -0.246 0.000 1.200 87 M CA -2.744 52.477 55.300 -0.132 0.000 0.944 87 M CB 1.011 33.467 32.600 -0.240 0.000 1.691 87 M HN -0.104 nan 8.290 nan 0.000 0.471 88 P HA 0.286 nan 4.420 nan 0.000 0.274 88 P C -1.004 176.034 177.300 -0.437 0.000 1.231 88 P CA 0.225 63.208 63.100 -0.195 0.000 0.790 88 P CB 0.831 32.471 31.700 -0.101 0.000 0.951 89 H N 0.494 119.585 119.070 0.034 0.000 2.960 89 H HA 0.468 5.025 4.556 0.001 0.000 0.338 89 H C 0.006 175.355 175.328 0.035 0.000 1.261 89 H CA -0.312 55.752 56.048 0.026 0.000 1.136 89 H CB 2.179 31.949 29.762 0.013 0.000 1.875 89 H HN 0.553 nan 8.280 nan 0.000 0.550 90 N N -0.912 117.914 118.700 0.211 0.000 3.449 90 N HA 0.399 5.140 4.740 0.001 0.000 0.312 90 N C -1.863 173.781 175.510 0.224 0.000 1.557 90 N CA -0.687 52.465 53.050 0.170 0.000 0.864 90 N CB 1.797 40.340 38.487 0.094 0.000 1.799 90 N HN 0.374 nan 8.380 nan 0.000 0.554 91 V N -0.489 119.509 119.914 0.140 0.000 2.851 91 V HA 0.526 4.646 4.120 0.001 0.000 0.307 91 V C -1.874 174.172 176.094 -0.080 0.000 1.129 91 V CA -0.559 61.763 62.300 0.036 0.000 0.932 91 V CB 1.823 33.592 31.823 -0.089 0.000 1.024 91 V HN 0.914 nan 8.190 nan 0.000 0.426 92 D N 5.462 125.709 120.400 -0.255 0.000 2.440 92 D HA 0.360 5.000 4.640 0.001 0.000 0.239 92 D C -1.131 174.927 176.300 -0.405 0.000 1.084 92 D CA -0.169 53.667 54.000 -0.274 0.000 0.843 92 D CB 0.900 41.477 40.800 -0.372 0.000 1.097 92 D HN 0.288 nan 8.370 nan 0.000 0.531 93 F N 2.965 122.757 119.950 -0.263 0.000 2.390 93 F HA 0.240 4.767 4.527 0.001 0.000 0.361 93 F C 1.859 177.535 175.800 -0.207 0.000 1.124 93 F CA -0.402 57.420 58.000 -0.297 0.000 1.149 93 F CB 0.977 39.622 39.000 -0.591 0.000 1.160 93 F HN 0.515 nan 8.300 nan 0.000 0.501 94 H N 1.939 121.006 119.070 -0.004 0.000 2.518 94 H HA -0.090 4.467 4.556 0.001 0.000 0.289 94 H C 2.053 177.325 175.328 -0.093 0.000 1.051 94 H CA 0.457 56.531 56.048 0.044 0.000 1.280 94 H CB 0.318 30.207 29.762 0.210 0.000 1.380 94 H HN 0.894 nan 8.280 nan 0.000 0.566 95 G N 0.112 108.757 108.800 -0.258 0.000 2.813 95 G HA2 0.213 4.173 3.960 0.001 0.000 0.209 95 G HA3 0.213 4.173 3.960 0.001 0.000 0.209 95 G C 0.448 174.969 174.900 -0.632 0.000 1.150 95 G CA 0.364 44.861 45.100 -1.005 0.000 0.785 95 G HN 0.359 nan 8.290 nan 0.000 0.535 96 A N -0.556 121.889 122.820 -0.625 0.000 2.294 96 A HA 0.757 5.078 4.320 0.001 0.000 0.330 96 A C -0.278 177.125 177.584 -0.301 0.000 1.133 96 A CA -0.342 51.279 52.037 -0.693 0.000 0.836 96 A CB 1.198 19.391 19.000 -1.344 0.000 1.190 96 A HN 0.032 nan 8.150 nan 0.000 0.492 97 T N 0.764 115.213 114.554 -0.176 0.000 2.791 97 T HA 0.673 5.024 4.350 0.001 0.000 0.288 97 T C 0.106 174.775 174.700 -0.053 0.000 0.999 97 T CA 0.628 62.676 62.100 -0.085 0.000 0.952 97 T CB 0.818 69.660 68.868 -0.044 0.000 0.938 97 T HN 2.165 nan 8.240 nan 0.000 0.444 98 G N 1.991 110.766 108.800 -0.043 0.000 2.515 98 G HA2 0.416 4.377 3.960 0.001 0.000 0.686 98 G HA3 0.416 4.377 3.960 0.001 0.000 0.686 98 G C 0.145 175.035 174.900 -0.017 0.000 1.274 98 G CA -0.287 44.802 45.100 -0.018 0.000 0.874 98 G HN 1.731 nan 8.290 nan 0.000 0.631 99 A N -0.510 122.309 122.820 -0.001 0.000 2.640 99 A HA 0.094 4.414 4.320 0.001 0.000 0.300 99 A C 1.411 178.998 177.584 0.005 0.000 1.499 99 A CA 1.599 53.641 52.037 0.007 0.000 0.759 99 A CB -1.912 17.098 19.000 0.017 0.000 1.048 99 A HN 2.544 nan 8.150 nan 0.000 0.450 100 L N -3.656 117.569 121.223 0.002 0.000 3.739 100 L HA -0.272 4.068 4.340 0.001 0.000 0.442 100 L C 1.607 178.475 176.870 -0.004 0.000 1.241 100 L CA 0.839 55.684 54.840 0.007 0.000 0.819 100 L CB -1.985 40.086 42.059 0.021 0.000 1.679 100 L HN 2.342 nan 8.230 nan 0.000 0.889 101 G N -1.568 107.214 108.800 -0.029 0.000 2.168 101 G HA2 -0.000 3.960 3.960 0.001 0.000 0.263 101 G HA3 -0.000 3.960 3.960 0.001 0.000 0.263 101 G C 1.129 175.997 174.900 -0.054 0.000 0.977 101 G CA 0.690 45.752 45.100 -0.064 0.000 0.659 101 G HN 1.875 nan 8.290 nan 0.000 0.533 102 G N -1.447 107.345 108.800 -0.013 0.000 2.195 102 G HA2 0.154 4.114 3.960 0.001 0.000 0.224 102 G HA3 0.154 4.114 3.960 0.001 0.000 0.224 102 G C 1.619 176.552 174.900 0.055 0.000 0.990 102 G CA 1.194 46.320 45.100 0.043 0.000 0.639 102 G HN 1.977 nan 8.290 nan 0.000 0.514 103 A N 0.484 123.321 122.820 0.029 0.000 1.940 103 A HA 0.095 4.416 4.320 0.001 0.000 0.219 103 A C 2.319 179.927 177.584 0.040 0.000 1.176 103 A CA 2.645 54.703 52.037 0.035 0.000 0.631 103 A CB -0.476 18.538 19.000 0.025 0.000 0.814 103 A HN 0.803 nan 8.150 nan 0.000 0.446 104 K N -0.699 119.721 120.400 0.033 0.000 2.362 104 K HA 0.152 4.473 4.320 0.001 0.000 0.200 104 K C 1.454 178.076 176.600 0.037 0.000 1.046 104 K CA 1.124 57.429 56.287 0.030 0.000 0.952 104 K CB -0.522 31.993 32.500 0.025 0.000 0.753 104 K HN 0.672 nan 8.250 nan 0.000 0.466 105 L N 0.529 121.780 121.223 0.047 0.000 2.640 105 L HA 0.155 4.495 4.340 0.001 0.000 0.230 105 L C 1.322 178.232 176.870 0.066 0.000 1.123 105 L CA 0.682 55.555 54.840 0.054 0.000 0.900 105 L CB 0.327 42.422 42.059 0.060 0.000 1.146 105 L HN 0.307 nan 8.230 nan 0.000 0.484 106 T N -5.114 109.484 114.554 0.073 0.000 3.339 106 T HA 0.215 4.566 4.350 0.001 0.000 0.292 106 T C 0.402 175.152 174.700 0.085 0.000 1.012 106 T CA -0.523 61.630 62.100 0.089 0.000 0.937 106 T CB -0.287 68.652 68.868 0.117 0.000 1.164 106 T HN -0.052 nan 8.240 nan 0.000 0.509 107 N N 3.144 121.882 118.700 0.062 0.000 2.416 107 N HA 0.270 5.010 4.740 0.001 0.000 0.271 107 N C -0.190 175.353 175.510 0.056 0.000 1.245 107 N CA 0.131 53.212 53.050 0.052 0.000 0.940 107 N CB 1.488 39.993 38.487 0.030 0.000 1.175 107 N HN 0.523 nan 8.380 nan 0.000 0.483 108 V N 0.668 120.626 119.914 0.073 0.000 2.407 108 V HA 0.462 4.583 4.120 0.001 0.000 0.291 108 V C 0.149 176.286 176.094 0.071 0.000 1.018 108 V CA -1.241 61.105 62.300 0.076 0.000 0.842 108 V CB 1.488 33.370 31.823 0.098 0.000 0.996 108 V HN 0.321 nan 8.190 nan 0.000 0.426 109 N N 4.447 123.176 118.700 0.047 0.000 2.445 109 N HA 0.445 5.185 4.740 0.001 0.000 0.264 109 N C -2.702 172.839 175.510 0.053 0.000 1.227 109 N CA -1.553 51.518 53.050 0.036 0.000 0.963 109 N CB 0.859 39.358 38.487 0.021 0.000 1.188 109 N HN 0.440 nan 8.380 nan 0.000 0.491 110 P HA 0.037 nan 4.420 nan 0.000 0.264 110 P C 0.738 178.062 177.300 0.039 0.000 1.183 110 P CA 0.799 63.932 63.100 0.054 0.000 0.763 110 P CB 0.253 31.978 31.700 0.043 0.000 0.807 111 G N 1.410 110.233 108.800 0.039 0.000 2.176 111 G HA2 -0.213 3.748 3.960 0.001 0.000 0.253 111 G HA3 -0.213 3.748 3.960 0.001 0.000 0.253 111 G C -0.031 174.889 174.900 0.033 0.000 0.979 111 G CA -0.181 44.938 45.100 0.031 0.000 0.641 111 G HN 0.560 nan 8.290 nan 0.000 0.530 112 E N -0.070 120.155 120.200 0.042 0.000 2.281 112 E HA 0.654 5.004 4.350 0.001 0.000 0.262 112 E C 0.132 176.763 176.600 0.051 0.000 0.933 112 E CA -0.676 55.750 56.400 0.043 0.000 0.809 112 E CB 1.304 31.029 29.700 0.043 0.000 1.242 112 E HN 0.587 nan 8.360 nan 0.000 0.418 113 Q N -0.412 119.417 119.800 0.049 0.000 2.511 113 Q HA 0.834 5.174 4.340 0.001 0.000 0.289 113 Q C -1.772 174.263 176.000 0.057 0.000 1.021 113 Q CA -1.165 54.673 55.803 0.057 0.000 0.785 113 Q CB 2.164 30.933 28.738 0.051 0.000 1.472 113 Q HN 0.493 nan 8.270 nan 0.000 0.411 114 A N 0.540 123.401 122.820 0.067 0.000 2.609 114 A HA 0.818 5.139 4.320 0.001 0.000 0.291 114 A C -1.258 176.370 177.584 0.073 0.000 1.096 114 A CA -0.629 51.448 52.037 0.066 0.000 0.684 114 A CB 2.326 21.370 19.000 0.072 0.000 1.282 114 A HN 0.612 nan 8.150 nan 0.000 0.412 115 T N 1.325 115.919 114.554 0.066 0.000 2.840 115 T HA 0.550 4.901 4.350 0.001 0.000 0.287 115 T C -1.104 173.641 174.700 0.074 0.000 0.991 115 T CA -0.191 61.950 62.100 0.068 0.000 0.964 115 T CB 0.982 69.879 68.868 0.049 0.000 0.954 115 T HN 0.778 nan 8.240 nan 0.000 0.438 116 L N 3.072 124.352 121.223 0.094 0.000 2.334 116 L HA 0.754 5.094 4.340 0.001 0.000 0.276 116 L C -0.314 176.607 176.870 0.085 0.000 1.014 116 L CA -0.631 54.276 54.840 0.112 0.000 0.815 116 L CB 1.477 43.640 42.059 0.173 0.000 1.268 116 L HN 0.559 nan 8.230 nan 0.000 0.428 117 R N 4.057 124.609 120.500 0.086 0.000 2.599 117 R HA 0.706 5.046 4.340 0.001 0.000 0.295 117 R C -1.791 174.594 176.300 0.142 0.000 0.963 117 R CA -0.555 55.565 56.100 0.035 0.000 0.883 117 R CB 1.336 31.648 30.300 0.020 0.000 1.171 117 R HN 0.681 nan 8.270 nan 0.000 0.450 118 F N 0.232 120.161 119.950 -0.035 0.000 2.645 118 F HA 0.480 5.007 4.527 0.001 0.000 0.310 118 F C -1.342 174.405 175.800 -0.089 0.000 1.102 118 F CA -1.275 56.695 58.000 -0.050 0.000 0.952 118 F CB 1.257 40.171 39.000 -0.144 0.000 1.326 118 F HN 0.287 nan 8.300 nan 0.000 0.456 119 K N 2.013 122.422 120.400 0.015 0.000 2.276 119 K HA 0.667 4.988 4.320 0.001 0.000 0.285 119 K C -0.337 176.154 176.600 -0.181 0.000 1.062 119 K CA -0.462 55.569 56.287 -0.427 0.000 0.918 119 K CB 1.147 33.375 32.500 -0.453 0.000 1.055 119 K HN 0.922 nan 8.250 nan 0.000 0.477 120 A N 4.845 127.476 122.820 -0.315 0.000 2.990 120 A HA 0.052 4.372 4.320 0.001 0.000 0.282 120 A C 0.177 177.672 177.584 -0.149 0.000 1.688 120 A CA -0.401 51.543 52.037 -0.154 0.000 1.391 120 A CB -0.405 18.492 19.000 -0.172 0.000 1.112 120 A HN 0.890 nan 8.150 nan 0.000 0.588 121 D N 0.390 120.715 120.400 -0.125 0.000 2.340 121 D HA 0.016 4.657 4.640 0.001 0.000 0.220 121 D C 0.399 176.684 176.300 -0.025 0.000 1.039 121 D CA 0.311 54.258 54.000 -0.089 0.000 0.866 121 D CB 0.106 40.856 40.800 -0.084 0.000 0.913 121 D HN 0.490 nan 8.370 nan 0.000 0.523 122 R N 0.241 120.735 120.500 -0.010 0.000 2.575 122 R HA 0.428 4.768 4.340 0.001 0.000 0.293 122 R C -0.485 175.942 176.300 0.211 0.000 0.983 122 R CA -0.632 55.528 56.100 0.100 0.000 0.887 122 R CB 1.985 32.375 30.300 0.150 0.000 1.184 122 R HN 0.060 nan 8.270 nan 0.000 0.445 123 S N 0.972 116.791 115.700 0.198 0.000 2.580 123 S HA 0.820 5.290 4.470 0.001 0.000 0.274 123 S C 0.492 175.144 174.600 0.087 0.000 1.329 123 S CA 0.097 58.428 58.200 0.217 0.000 1.036 123 S CB 1.605 64.934 63.200 0.215 0.000 0.919 123 S HN 0.922 nan 8.310 nan 0.000 0.515 124 G N 0.957 109.679 108.800 -0.129 0.000 2.369 124 G HA2 0.345 4.305 3.960 0.001 0.000 0.307 124 G HA3 0.345 4.305 3.960 0.001 0.000 0.307 124 G C -0.640 173.856 174.900 -0.673 0.000 1.327 124 G CA -0.456 44.024 45.100 -1.033 0.000 0.963 124 G HN 1.402 nan 8.290 nan 0.000 0.590 125 T N -1.321 112.726 114.554 -0.845 0.000 2.806 125 T HA 0.718 5.069 4.350 0.001 0.000 0.290 125 T C -0.718 173.697 174.700 -0.474 0.000 0.966 125 T CA -0.315 61.562 62.100 -0.372 0.000 1.060 125 T CB 0.949 69.668 68.868 -0.249 0.000 0.927 125 T HN 0.633 nan 8.240 nan 0.000 0.485 126 F N 1.353 121.272 119.950 -0.052 0.000 2.540 126 F HA 0.501 5.028 4.527 0.001 0.000 0.317 126 F C 0.072 175.854 175.800 -0.030 0.000 1.104 126 F CA -1.370 56.634 58.000 0.007 0.000 0.913 126 F CB 1.865 40.907 39.000 0.069 0.000 1.170 126 F HN 0.367 nan 8.300 nan 0.000 0.450 127 V N 3.456 123.403 119.914 0.055 0.000 2.740 127 V HA 0.048 4.169 4.120 0.001 0.000 0.303 127 V C -0.580 175.309 176.094 -0.342 0.000 1.054 127 V CA -0.119 62.052 62.300 -0.214 0.000 1.106 127 V CB 0.342 32.005 31.823 -0.267 0.000 0.957 127 V HN 0.643 nan 8.190 nan 0.000 0.486 128 Y N 3.279 123.351 120.300 -0.380 0.000 2.468 128 Y HA 0.878 5.428 4.550 0.001 0.000 0.342 128 Y C -0.455 175.196 175.900 -0.415 0.000 1.021 128 Y CA -1.334 56.380 58.100 -0.644 0.000 1.079 128 Y CB 1.456 39.269 38.460 -1.080 0.000 1.226 128 Y HN 0.856 nan 8.280 nan 0.000 0.460 129 H N -0.116 118.856 119.070 -0.163 0.000 3.037 129 H HA 0.455 5.012 4.556 0.001 0.000 0.336 129 H C -1.542 173.923 175.328 0.228 0.000 1.323 129 H CA -1.602 54.493 56.048 0.078 0.000 1.159 129 H CB 0.623 30.388 29.762 0.006 0.000 1.882 129 H HN 1.121 nan 8.280 nan 0.000 0.535 130 C N 1.649 121.276 119.300 0.545 0.000 2.652 130 C HA 0.740 5.200 4.460 0.001 0.000 0.412 130 C C 0.799 176.002 174.990 0.354 0.000 1.294 130 C CA 0.732 59.982 59.018 0.386 0.000 2.127 130 C CB -1.089 26.818 27.740 0.278 0.000 2.691 130 C HN 0.970 nan 8.230 nan 0.000 0.615 131 A N 6.559 129.485 122.820 0.177 0.000 3.474 131 A HA 0.497 4.817 4.320 0.001 0.000 0.251 131 A C -2.876 174.710 177.584 0.003 0.000 1.062 131 A CA -0.653 51.464 52.037 0.134 0.000 0.945 131 A CB 0.143 19.262 19.000 0.198 0.000 1.296 131 A HN 0.721 nan 8.150 nan 0.000 0.592 132 P HA 0.219 nan 4.420 nan 0.000 0.276 132 P C -0.081 177.164 177.300 -0.091 0.000 1.235 132 P CA -0.034 62.968 63.100 -0.165 0.000 0.772 132 P CB 0.643 32.117 31.700 -0.376 0.000 0.871 133 E N 2.065 122.239 120.200 -0.042 0.000 2.558 133 E HA 0.147 4.497 4.350 0.001 0.000 0.255 133 E C 1.180 177.775 176.600 -0.009 0.000 0.968 133 E CA 1.096 57.489 56.400 -0.011 0.000 0.939 133 E CB -0.499 29.198 29.700 -0.004 0.000 0.921 133 E HN 0.791 nan 8.360 nan 0.000 0.477 134 G N 3.993 112.803 108.800 0.017 0.000 2.225 134 G HA2 -0.285 3.675 3.960 0.001 0.000 0.254 134 G HA3 -0.285 3.675 3.960 0.001 0.000 0.254 134 G C 0.540 175.487 174.900 0.079 0.000 0.988 134 G CA 0.597 45.718 45.100 0.036 0.000 0.625 134 G HN 0.596 nan 8.290 nan 0.000 0.527 135 M N -0.041 119.606 119.600 0.080 0.000 2.747 135 M HA 0.497 4.977 4.480 0.001 0.000 0.402 135 M C 1.359 177.784 176.300 0.209 0.000 1.238 135 M CA -0.353 55.079 55.300 0.219 0.000 0.877 135 M CB 0.632 33.416 32.600 0.306 0.000 1.424 135 M HN -0.065 nan 8.290 nan 0.000 0.511 136 V N 1.835 121.823 119.914 0.123 0.000 2.237 136 V HA -0.108 4.012 4.120 0.001 0.000 0.245 136 V C -0.334 175.856 176.094 0.160 0.000 1.046 136 V CA 2.139 64.504 62.300 0.107 0.000 1.007 136 V CB -1.674 30.204 31.823 0.092 0.000 0.638 136 V HN 0.333 nan 8.190 nan 0.000 0.445 137 P HA -0.189 nan 4.420 nan 0.000 0.216 137 P C 1.356 178.804 177.300 0.246 0.000 1.150 137 P CA 1.539 64.718 63.100 0.132 0.000 0.837 137 P CB -0.174 31.569 31.700 0.071 0.000 0.786 138 W N 0.671 122.056 121.300 0.141 0.000 2.355 138 W HA -0.165 4.495 4.660 0.001 0.000 0.309 138 W C 2.375 179.014 176.519 0.201 0.000 1.206 138 W CA 1.598 59.050 57.345 0.178 0.000 1.284 138 W CB -1.374 28.265 29.460 0.298 0.000 1.145 138 W HN 0.134 nan 8.180 nan 0.000 0.502 139 H N -1.269 117.792 119.070 -0.016 0.000 2.389 139 H HA -0.131 4.425 4.556 0.001 0.000 0.299 139 H C 2.167 177.460 175.328 -0.059 0.000 1.081 139 H CA 1.862 57.804 56.048 -0.177 0.000 1.345 139 H CB -0.366 29.360 29.762 -0.061 0.000 1.393 139 H HN 0.006 nan 8.280 nan 0.000 0.520 140 V N 1.263 121.274 119.914 0.162 0.000 2.261 140 V HA -0.222 3.898 4.120 0.001 0.000 0.246 140 V C 2.873 179.058 176.094 0.152 0.000 1.047 140 V CA 1.748 64.119 62.300 0.117 0.000 1.015 140 V CB -0.621 31.198 31.823 -0.005 0.000 0.642 140 V HN 0.400 nan 8.190 nan 0.000 0.446 141 V N -2.100 117.913 119.914 0.164 0.000 2.759 141 V HA -0.097 4.024 4.120 0.001 0.000 0.256 141 V C 1.986 178.193 176.094 0.189 0.000 1.080 141 V CA 2.076 64.522 62.300 0.242 0.000 1.101 141 V CB -0.544 31.472 31.823 0.321 0.000 0.698 141 V HN 0.467 nan 8.190 nan 0.000 0.477 142 S N 0.507 116.229 115.700 0.038 0.000 2.603 142 S HA 0.424 4.894 4.470 0.001 0.000 0.220 142 S C 1.508 176.020 174.600 -0.147 0.000 0.967 142 S CA 0.904 59.043 58.200 -0.102 0.000 0.920 142 S CB 0.345 63.322 63.200 -0.372 0.000 0.773 142 S HN 1.296 nan 8.310 nan 0.000 0.529 143 G N 0.941 109.707 108.800 -0.057 0.000 2.273 143 G HA2 -0.136 3.825 3.960 0.001 0.000 0.162 143 G HA3 -0.136 3.825 3.960 0.001 0.000 0.162 143 G C 0.132 175.044 174.900 0.020 0.000 1.006 143 G CA -0.607 44.403 45.100 -0.149 0.000 0.704 143 G HN 0.392 nan 8.290 nan 0.000 0.487 144 M N 2.840 122.476 119.600 0.060 0.000 3.396 144 M HA 0.441 4.921 4.480 0.001 0.000 0.255 144 M C 0.433 176.980 176.300 0.413 0.000 1.398 144 M CA 0.360 55.707 55.300 0.079 0.000 1.554 144 M CB 0.189 32.690 32.600 -0.166 0.000 1.070 144 M HN 0.470 nan 8.290 nan 0.000 0.587 145 S N -0.395 115.537 115.700 0.385 0.000 2.570 145 S HA 0.993 5.463 4.470 0.001 0.000 0.270 145 S C -0.546 173.921 174.600 -0.222 0.000 1.149 145 S CA -0.520 57.727 58.200 0.080 0.000 0.837 145 S CB 2.526 65.740 63.200 0.023 0.000 1.124 145 S HN 0.585 nan 8.310 nan 0.000 0.465 146 G N 0.099 108.333 108.800 -0.943 0.000 2.634 146 G HA2 0.651 4.611 3.960 0.001 0.000 0.309 146 G HA3 0.651 4.611 3.960 0.001 0.000 0.309 146 G C -1.568 172.813 174.900 -0.865 0.000 1.299 146 G CA -0.549 44.012 45.100 -0.898 0.000 0.798 146 G HN 0.886 nan 8.290 nan 0.000 0.490 147 T N 0.330 114.697 114.554 -0.311 0.000 2.841 147 T HA 0.552 4.903 4.350 0.001 0.000 0.283 147 T C -1.067 173.775 174.700 0.238 0.000 1.000 147 T CA -0.273 61.809 62.100 -0.030 0.000 0.977 147 T CB 1.760 70.611 68.868 -0.029 0.000 0.979 147 T HN 0.593 nan 8.240 nan 0.000 0.446 148 L N 3.801 125.203 121.223 0.300 0.000 2.272 148 L HA 0.692 5.033 4.340 0.001 0.000 0.289 148 L C -0.500 176.494 176.870 0.208 0.000 1.032 148 L CA -0.510 54.486 54.840 0.259 0.000 0.810 148 L CB 0.984 43.260 42.059 0.362 0.000 1.205 148 L HN 0.728 nan 8.230 nan 0.000 0.422 149 M N 5.792 125.451 119.600 0.097 0.000 2.129 149 M HA 0.516 4.997 4.480 0.001 0.000 0.348 149 M C -1.485 174.865 176.300 0.084 0.000 1.116 149 M CA -0.562 54.788 55.300 0.084 0.000 1.022 149 M CB 1.160 33.758 32.600 -0.003 0.000 1.599 149 M HN 0.423 nan 8.290 nan 0.000 0.449 150 V N 7.150 127.169 119.914 0.175 0.000 2.293 150 V HA 0.342 4.462 4.120 0.001 0.000 0.275 150 V C -0.105 176.091 176.094 0.170 0.000 1.021 150 V CA -0.635 61.743 62.300 0.129 0.000 0.815 150 V CB 0.773 32.699 31.823 0.172 0.000 1.025 150 V HN 0.825 nan 8.190 nan 0.000 0.448 151 L N 7.010 128.230 121.223 -0.004 0.000 2.395 151 L HA 0.391 4.731 4.340 0.001 0.000 0.269 151 L C -2.126 174.774 176.870 0.051 0.000 1.133 151 L CA -1.664 53.161 54.840 -0.025 0.000 0.812 151 L CB 1.146 43.072 42.059 -0.222 0.000 1.125 151 L HN 0.367 nan 8.230 nan 0.000 0.452 152 P HA 0.058 nan 4.420 nan 0.000 0.268 152 P C 0.070 177.452 177.300 0.136 0.000 1.205 152 P CA -0.172 62.975 63.100 0.078 0.000 0.771 152 P CB 0.582 32.295 31.700 0.022 0.000 0.858 153 R N 1.952 122.532 120.500 0.132 0.000 2.127 153 R HA -0.181 4.160 4.340 0.001 0.000 0.238 153 R C 0.927 177.258 176.300 0.051 0.000 1.134 153 R CA 1.615 57.784 56.100 0.115 0.000 0.975 153 R CB -0.282 30.041 30.300 0.038 0.000 0.865 153 R HN 0.436 nan 8.270 nan 0.000 0.447 154 D N -0.416 120.002 120.400 0.029 0.000 2.395 154 D HA 0.171 4.812 4.640 0.001 0.000 0.226 154 D C -0.123 176.170 176.300 -0.012 0.000 1.146 154 D CA 0.787 54.787 54.000 -0.001 0.000 0.830 154 D CB 0.307 41.101 40.800 -0.009 0.000 0.958 154 D HN 0.442 nan 8.370 nan 0.000 0.501 155 G N -0.048 108.751 108.800 -0.002 0.000 2.828 155 G HA2 -0.245 3.715 3.960 0.001 0.000 0.463 155 G HA3 -0.245 3.715 3.960 0.001 0.000 0.463 155 G C -0.286 174.545 174.900 -0.113 0.000 1.394 155 G CA -0.446 44.622 45.100 -0.054 0.000 0.862 155 G HN 0.272 nan 8.290 nan 0.000 0.540 156 L N 0.379 121.494 121.223 -0.181 0.000 2.461 156 L HA 0.445 4.786 4.340 0.001 0.000 0.272 156 L C 0.669 177.493 176.870 -0.077 0.000 1.197 156 L CA -0.154 54.552 54.840 -0.224 0.000 0.836 156 L CB 0.486 42.380 42.059 -0.274 0.000 1.105 156 L HN 0.450 nan 8.230 nan 0.000 0.477 157 K N 1.422 121.822 120.400 0.001 0.000 2.426 157 K HA 0.328 4.649 4.320 0.001 0.000 0.251 157 K C -0.983 175.576 176.600 -0.068 0.000 0.941 157 K CA -0.841 55.428 56.287 -0.029 0.000 0.808 157 K CB 2.198 34.693 32.500 -0.008 0.000 1.265 157 K HN 0.593 nan 8.250 nan 0.000 0.432 158 D N 1.022 121.249 120.400 -0.287 0.000 2.433 158 D HA 0.195 4.835 4.640 0.001 0.000 0.255 158 D C -1.742 174.397 176.300 -0.267 0.000 1.226 158 D CA -1.627 52.036 54.000 -0.563 0.000 1.015 158 D CB 0.364 40.588 40.800 -0.961 0.000 1.091 158 D HN 0.053 nan 8.370 nan 0.000 0.527 159 P HA -0.087 nan 4.420 nan 0.000 0.219 159 P C 0.653 177.933 177.300 -0.034 0.000 1.146 159 P CA 1.366 64.430 63.100 -0.059 0.000 0.808 159 P CB 0.161 31.869 31.700 0.013 0.000 0.779 160 Q N -1.717 118.051 119.800 -0.053 0.000 2.320 160 Q HA 0.339 4.679 4.340 0.001 0.000 0.201 160 Q C 1.317 177.295 176.000 -0.036 0.000 0.910 160 Q CA 0.659 56.445 55.803 -0.028 0.000 0.946 160 Q CB -0.617 28.112 28.738 -0.015 0.000 1.062 160 Q HN 0.196 nan 8.270 nan 0.000 0.503 161 G N 0.111 108.879 108.800 -0.054 0.000 2.159 161 G HA2 -0.292 3.668 3.960 0.001 0.000 0.256 161 G HA3 -0.292 3.668 3.960 0.001 0.000 0.256 161 G C -0.015 174.851 174.900 -0.056 0.000 0.977 161 G CA -0.055 45.020 45.100 -0.042 0.000 0.652 161 G HN 0.238 nan 8.290 nan 0.000 0.531 162 K N 1.150 121.499 120.400 -0.084 0.000 2.202 162 K HA 0.398 4.718 4.320 0.001 0.000 0.264 162 K C -2.264 174.275 176.600 -0.101 0.000 1.010 162 K CA -1.509 54.730 56.287 -0.080 0.000 0.940 162 K CB 0.987 33.442 32.500 -0.076 0.000 0.983 162 K HN 0.078 nan 8.250 nan 0.000 0.475 163 P HA 0.126 nan 4.420 nan 0.000 0.271 163 P C -0.744 176.520 177.300 -0.061 0.000 1.216 163 P CA 0.188 63.253 63.100 -0.058 0.000 0.771 163 P CB 0.565 32.244 31.700 -0.036 0.000 0.864 164 L N 3.731 124.918 121.223 -0.061 0.000 2.341 164 L HA 0.603 4.943 4.340 0.001 0.000 0.267 164 L C 0.561 177.460 176.870 0.049 0.000 1.009 164 L CA -0.796 54.022 54.840 -0.038 0.000 0.819 164 L CB 1.831 43.820 42.059 -0.118 0.000 1.323 164 L HN 0.604 nan 8.230 nan 0.000 0.425 165 H N 0.434 119.489 119.070 -0.027 0.000 3.008 165 H HA 0.443 4.999 4.556 0.001 0.000 0.354 165 H C -1.973 173.377 175.328 0.037 0.000 1.252 165 H CA -0.829 55.168 56.048 -0.085 0.000 1.117 165 H CB 1.668 31.339 29.762 -0.152 0.000 1.857 165 H HN 0.505 nan 8.280 nan 0.000 0.547 166 Y N -0.465 119.758 120.300 -0.129 0.000 2.485 166 Y HA 0.429 4.980 4.550 0.001 0.000 0.345 166 Y C 0.057 175.978 175.900 0.036 0.000 0.998 166 Y CA -1.110 56.909 58.100 -0.136 0.000 1.059 166 Y CB 1.244 39.668 38.460 -0.060 0.000 1.234 166 Y HN 0.451 nan 8.280 nan 0.000 0.461 167 D N 1.221 121.706 120.400 0.142 0.000 2.327 167 D HA 0.032 4.672 4.640 0.001 0.000 0.205 167 D C 0.129 176.480 176.300 0.085 0.000 0.989 167 D CA 0.684 54.750 54.000 0.110 0.000 0.873 167 D CB 0.493 41.362 40.800 0.116 0.000 0.955 167 D HN 0.726 nan 8.370 nan 0.000 0.515 168 R N -0.323 120.251 120.500 0.124 0.000 2.680 168 R HA 0.734 5.074 4.340 0.001 0.000 0.269 168 R C -1.663 174.609 176.300 -0.046 0.000 1.026 168 R CA -0.974 55.128 56.100 0.003 0.000 0.889 168 R CB 1.692 31.900 30.300 -0.154 0.000 1.241 168 R HN -0.156 nan 8.270 nan 0.000 0.463 169 A N 1.979 124.688 122.820 -0.185 0.000 2.355 169 A HA 0.733 5.053 4.320 0.001 0.000 0.317 169 A C -1.740 175.606 177.584 -0.397 0.000 1.094 169 A CA -0.659 51.218 52.037 -0.268 0.000 0.764 169 A CB 1.059 19.955 19.000 -0.173 0.000 1.230 169 A HN 0.585 nan 8.150 nan 0.000 0.448 170 Y N -0.212 120.061 120.300 -0.045 0.000 2.524 170 Y HA 0.699 5.249 4.550 0.001 0.000 0.344 170 Y C 0.599 176.458 175.900 -0.069 0.000 1.012 170 Y CA -0.546 57.530 58.100 -0.041 0.000 1.068 170 Y CB 2.589 41.017 38.460 -0.053 0.000 1.249 170 Y HN 0.587 nan 8.280 nan 0.000 0.468 171 T N 3.506 118.139 114.554 0.132 0.000 2.812 171 T HA 0.726 5.077 4.350 0.001 0.000 0.282 171 T C -1.310 173.372 174.700 -0.030 0.000 0.990 171 T CA -0.398 61.717 62.100 0.025 0.000 0.960 171 T CB 0.019 68.898 68.868 0.018 0.000 0.948 171 T HN 0.407 nan 8.240 nan 0.000 0.438 172 I N 4.292 124.775 120.570 -0.145 0.000 2.418 172 I HA 0.546 4.716 4.170 0.001 0.000 0.287 172 I C 0.668 176.542 176.117 -0.405 0.000 1.008 172 I CA -0.395 60.717 61.300 -0.314 0.000 1.104 172 I CB 2.020 39.707 38.000 -0.521 0.000 1.264 172 I HN 0.729 nan 8.210 nan 0.000 0.438 173 G N 4.196 112.869 108.800 -0.212 0.000 2.372 173 G HA2 0.559 4.520 3.960 0.001 0.000 0.323 173 G HA3 0.559 4.520 3.960 0.001 0.000 0.323 173 G C -0.997 173.779 174.900 -0.207 0.000 1.152 173 G CA -0.377 44.593 45.100 -0.217 0.000 0.906 173 G HN 0.589 nan 8.290 nan 0.000 0.460 174 E N 1.756 121.705 120.200 -0.417 0.000 2.151 174 E HA 0.529 4.879 4.350 0.001 0.000 0.275 174 E C -1.337 175.021 176.600 -0.403 0.000 0.936 174 E CA -0.704 55.643 56.400 -0.088 0.000 0.777 174 E CB 0.995 30.792 29.700 0.162 0.000 1.108 174 E HN 0.274 nan 8.360 nan 0.000 0.401 175 F N 3.950 123.953 119.950 0.089 0.000 2.445 175 F HA 0.184 4.711 4.527 0.001 0.000 0.348 175 F C -0.234 175.581 175.800 0.025 0.000 1.125 175 F CA -1.134 56.895 58.000 0.048 0.000 0.983 175 F CB 1.222 40.237 39.000 0.026 0.000 1.198 175 F HN 0.351 nan 8.300 nan 0.000 0.436 176 D N 5.017 125.495 120.400 0.130 0.000 2.325 176 D HA 0.279 4.919 4.640 0.001 0.000 0.251 176 D C -0.470 175.812 176.300 -0.031 0.000 1.196 176 D CA -0.000 54.007 54.000 0.012 0.000 0.866 176 D CB 1.264 42.086 40.800 0.038 0.000 1.101 176 D HN 0.388 nan 8.370 nan 0.000 0.476 177 L N 1.665 122.770 121.223 -0.197 0.000 2.334 177 L HA 0.375 4.715 4.340 0.001 0.000 0.272 177 L C -0.635 175.982 176.870 -0.421 0.000 1.020 177 L CA -1.199 53.563 54.840 -0.129 0.000 0.812 177 L CB 1.192 43.221 42.059 -0.050 0.000 1.264 177 L HN 0.343 nan 8.230 nan 0.000 0.439 178 Y N 2.264 122.631 120.300 0.111 0.000 2.658 178 Y HA 0.364 4.914 4.550 0.001 0.000 0.362 178 Y C -0.235 175.744 175.900 0.132 0.000 1.017 178 Y CA -0.718 57.453 58.100 0.119 0.000 1.134 178 Y CB 0.516 39.034 38.460 0.097 0.000 1.144 178 Y HN 0.262 nan 8.280 nan 0.000 0.655 179 I N 3.875 124.564 120.570 0.198 0.000 2.396 179 I HA 0.235 4.405 4.170 0.001 0.000 0.289 179 I C -2.285 174.047 176.117 0.357 0.000 1.056 179 I CA -2.843 58.578 61.300 0.202 0.000 1.365 179 I CB 0.471 38.438 38.000 -0.054 0.000 1.407 179 I HN 0.186 nan 8.210 nan 0.000 0.509 180 P HA 0.264 nan 4.420 nan 0.000 0.272 180 P C -0.679 176.793 177.300 0.286 0.000 1.230 180 P CA -0.361 62.915 63.100 0.294 0.000 0.788 180 P CB 0.821 32.698 31.700 0.294 0.000 0.949 181 K N 0.501 120.986 120.400 0.142 0.000 2.328 181 K HA 0.669 4.989 4.320 0.001 0.000 0.246 181 K C 0.355 176.957 176.600 0.004 0.000 0.955 181 K CA -0.875 55.418 56.287 0.010 0.000 0.817 181 K CB 2.029 34.459 32.500 -0.116 0.000 1.208 181 K HN 0.524 nan 8.250 nan 0.000 0.432 182 G N 0.751 109.533 108.800 -0.030 0.000 2.537 182 G HA2 0.244 4.204 3.960 0.001 0.000 0.297 182 G HA3 0.244 4.204 3.960 0.001 0.000 0.297 182 G C -1.826 173.054 174.900 -0.033 0.000 1.310 182 G CA -1.219 43.866 45.100 -0.024 0.000 1.027 182 G HN 0.309 nan 8.290 nan 0.000 0.505 183 P HA -0.029 nan 4.420 nan 0.000 0.222 183 P C 1.000 178.279 177.300 -0.035 0.000 1.147 183 P CA 1.288 64.372 63.100 -0.025 0.000 0.790 183 P CB 0.143 31.833 31.700 -0.017 0.000 0.780 184 D N -1.599 118.777 120.400 -0.041 0.000 2.363 184 D HA 0.047 4.687 4.640 0.001 0.000 0.226 184 D C 1.457 177.717 176.300 -0.067 0.000 1.020 184 D CA 0.744 54.716 54.000 -0.047 0.000 0.892 184 D CB -1.050 39.726 40.800 -0.041 0.000 0.900 184 D HN 0.215 nan 8.370 nan 0.000 0.531 185 G N 0.073 108.821 108.800 -0.087 0.000 2.159 185 G HA2 -0.313 3.647 3.960 0.001 0.000 0.256 185 G HA3 -0.313 3.647 3.960 0.001 0.000 0.256 185 G C 0.097 174.872 174.900 -0.208 0.000 0.977 185 G CA 0.289 45.310 45.100 -0.132 0.000 0.652 185 G HN 0.490 nan 8.290 nan 0.000 0.531 186 K N -0.327 119.974 120.400 -0.165 0.000 2.118 186 K HA 0.527 4.847 4.320 0.001 0.000 0.267 186 K C -0.109 176.383 176.600 -0.180 0.000 0.991 186 K CA -0.885 55.299 56.287 -0.172 0.000 0.916 186 K CB 0.919 33.378 32.500 -0.069 0.000 1.041 186 K HN 0.117 nan 8.250 nan 0.000 0.455 187 Y N 1.789 122.093 120.300 0.007 0.000 2.497 187 Y HA -0.015 4.536 4.550 0.001 0.000 0.334 187 Y C 0.839 176.708 175.900 -0.051 0.000 1.199 187 Y CA 0.332 58.438 58.100 0.010 0.000 1.425 187 Y CB 0.351 38.837 38.460 0.043 0.000 1.291 187 Y HN 0.242 nan 8.280 nan 0.000 0.562 188 K N 2.120 122.571 120.400 0.085 0.000 2.185 188 K HA 0.120 4.440 4.320 0.001 0.000 0.271 188 K C -0.826 175.602 176.600 -0.286 0.000 1.013 188 K CA -0.577 55.590 56.287 -0.200 0.000 0.943 188 K CB 0.598 32.869 32.500 -0.380 0.000 0.998 188 K HN 0.546 nan 8.250 nan 0.000 0.468 189 D N 2.175 122.358 120.400 -0.362 0.000 2.408 189 D HA 0.195 4.835 4.640 0.001 0.000 0.243 189 D C -1.410 174.686 176.300 -0.340 0.000 1.075 189 D CA -0.445 53.419 54.000 -0.226 0.000 0.832 189 D CB 0.550 41.291 40.800 -0.099 0.000 1.162 189 D HN 0.246 nan 8.370 nan 0.000 0.515 190 Y N 1.284 121.611 120.300 0.046 0.000 2.387 190 Y HA 0.475 5.026 4.550 0.001 0.000 0.336 190 Y C 1.313 177.237 175.900 0.042 0.000 1.067 190 Y CA -0.844 57.286 58.100 0.049 0.000 1.114 190 Y CB 2.138 40.639 38.460 0.068 0.000 1.208 190 Y HN 0.484 nan 8.280 nan 0.000 0.458 191 A N 1.507 124.443 122.820 0.192 0.000 1.968 191 A HA 0.042 4.362 4.320 0.001 0.000 0.217 191 A C 0.925 178.578 177.584 0.116 0.000 1.169 191 A CA 1.659 53.767 52.037 0.117 0.000 0.638 191 A CB -0.530 18.522 19.000 0.087 0.000 0.812 191 A HN 0.718 nan 8.150 nan 0.000 0.446 192 T N -5.079 109.562 114.554 0.145 0.000 2.901 192 T HA 0.483 4.833 4.350 0.001 0.000 0.293 192 T C 0.609 175.386 174.700 0.127 0.000 1.084 192 T CA -0.157 62.009 62.100 0.111 0.000 1.008 192 T CB 1.038 69.957 68.868 0.085 0.000 1.170 192 T HN 0.148 nan 8.240 nan 0.000 0.509 193 L N 1.810 123.101 121.223 0.112 0.000 2.012 193 L HA 0.136 4.477 4.340 0.001 0.000 0.210 193 L C 2.783 179.805 176.870 0.253 0.000 1.073 193 L CA 2.679 57.617 54.840 0.162 0.000 0.748 193 L CB -1.383 40.729 42.059 0.088 0.000 0.891 193 L HN 0.953 nan 8.230 nan 0.000 0.431 194 A N -0.845 122.084 122.820 0.183 0.000 1.940 194 A HA -0.254 4.066 4.320 0.001 0.000 0.219 194 A C 2.165 179.761 177.584 0.021 0.000 1.176 194 A CA 1.936 54.049 52.037 0.126 0.000 0.631 194 A CB -0.711 18.328 19.000 0.065 0.000 0.814 194 A HN 0.643 nan 8.150 nan 0.000 0.446 195 E N 0.125 120.334 120.200 0.015 0.000 2.338 195 E HA -0.108 4.243 4.350 0.001 0.000 0.197 195 E C 2.079 178.470 176.600 -0.348 0.000 1.007 195 E CA 1.007 57.387 56.400 -0.034 0.000 0.849 195 E CB -0.102 29.669 29.700 0.117 0.000 0.774 195 E HN 0.822 nan 8.360 nan 0.000 0.506 196 S N -0.381 115.007 115.700 -0.520 0.000 2.496 196 S HA -0.122 4.348 4.470 0.001 0.000 0.224 196 S C 1.799 176.078 174.600 -0.535 0.000 0.996 196 S CA 0.018 57.591 58.200 -1.044 0.000 0.927 196 S CB -0.238 62.637 63.200 -0.541 0.000 0.774 196 S HN 0.378 nan 8.310 nan 0.000 0.524 197 Y N 2.974 122.935 120.300 -0.565 0.000 2.070 197 Y HA 0.070 4.620 4.550 0.001 0.000 0.279 197 Y C 2.504 178.059 175.900 -0.575 0.000 1.134 197 Y CA 1.523 59.096 58.100 -0.879 0.000 1.113 197 Y CB -1.147 36.692 38.460 -1.035 0.000 0.981 197 Y HN 0.250 nan 8.280 nan 0.000 0.487 198 G N -0.162 108.382 108.800 -0.427 0.000 2.446 198 G HA2 -0.293 3.667 3.960 0.001 0.000 0.217 198 G HA3 -0.293 3.667 3.960 0.001 0.000 0.217 198 G C 1.304 176.005 174.900 -0.333 0.000 1.168 198 G CA 1.307 46.170 45.100 -0.395 0.000 0.771 198 G HN 0.440 nan 8.290 nan 0.000 0.551 199 D N -0.093 120.173 120.400 -0.223 0.000 2.144 199 D HA -0.031 4.609 4.640 0.001 0.000 0.200 199 D C 2.743 178.983 176.300 -0.101 0.000 0.978 199 D CA 1.231 55.180 54.000 -0.085 0.000 0.833 199 D CB -0.467 40.379 40.800 0.077 0.000 0.961 199 D HN 0.219 nan 8.370 nan 0.000 0.470 200 T N 0.395 114.832 114.554 -0.195 0.000 2.777 200 T HA -0.074 4.277 4.350 0.001 0.000 0.266 200 T C 2.238 176.821 174.700 -0.195 0.000 1.040 200 T CA 0.549 62.580 62.100 -0.115 0.000 1.141 200 T CB -0.232 68.579 68.868 -0.094 0.000 0.868 200 T HN -0.035 nan 8.240 nan 0.000 0.444 201 V N 1.787 121.450 119.914 -0.419 0.000 2.392 201 V HA -0.187 3.934 4.120 0.001 0.000 0.249 201 V C 2.778 178.736 176.094 -0.228 0.000 1.059 201 V CA 1.497 63.557 62.300 -0.400 0.000 1.051 201 V CB -0.572 30.886 31.823 -0.609 0.000 0.658 201 V HN 0.424 nan 8.190 nan 0.000 0.455 202 Q N -0.384 119.309 119.800 -0.179 0.000 2.084 202 Q HA -0.131 4.210 4.340 0.001 0.000 0.202 202 Q C 2.377 178.355 176.000 -0.037 0.000 0.978 202 Q CA 1.609 57.356 55.803 -0.093 0.000 0.844 202 Q CB -0.683 28.016 28.738 -0.065 0.000 0.898 202 Q HN 0.588 nan 8.270 nan 0.000 0.426 203 V N 0.950 120.867 119.914 0.005 0.000 2.358 203 V HA -0.255 3.865 4.120 0.001 0.000 0.246 203 V C 2.392 178.532 176.094 0.076 0.000 1.047 203 V CA 1.610 63.971 62.300 0.100 0.000 1.035 203 V CB -0.632 31.315 31.823 0.206 0.000 0.658 203 V HN 0.298 nan 8.190 nan 0.000 0.452 204 M N -0.412 119.125 119.600 -0.106 0.000 2.106 204 M HA -0.236 4.244 4.480 0.001 0.000 0.259 204 M C 2.367 178.521 176.300 -0.242 0.000 1.068 204 M CA 1.960 56.991 55.300 -0.448 0.000 1.100 204 M CB -0.508 31.822 32.600 -0.450 0.000 1.351 204 M HN 0.191 nan 8.290 nan 0.000 0.404 205 R N -0.327 120.095 120.500 -0.130 0.000 2.235 205 R HA -0.068 4.273 4.340 0.001 0.000 0.213 205 R C 2.211 178.493 176.300 -0.030 0.000 1.059 205 R CA 1.630 57.681 56.100 -0.081 0.000 0.997 205 R CB -0.563 29.695 30.300 -0.070 0.000 0.884 205 R HN 0.545 nan 8.270 nan 0.000 0.462 206 T N -1.576 112.982 114.554 0.006 0.000 3.035 206 T HA 0.021 4.371 4.350 0.001 0.000 0.268 206 T C 1.208 175.952 174.700 0.073 0.000 1.109 206 T CA 0.543 62.670 62.100 0.045 0.000 1.119 206 T CB -0.125 68.787 68.868 0.073 0.000 0.900 206 T HN 0.312 nan 8.240 nan 0.000 0.503 207 L N -0.271 121.005 121.223 0.089 0.000 4.696 207 L HA -0.141 4.200 4.340 0.001 0.000 0.425 207 L C -0.341 176.680 176.870 0.252 0.000 1.115 207 L CA 0.703 55.630 54.840 0.144 0.000 0.996 207 L CB -2.861 39.245 42.059 0.078 0.000 2.077 207 L HN 0.353 nan 8.230 nan 0.000 0.792 208 T N 0.945 115.660 114.554 0.268 0.000 2.801 208 T HA 0.492 4.842 4.350 0.001 0.000 0.306 208 T C -2.213 172.566 174.700 0.132 0.000 1.020 208 T CA -1.148 61.054 62.100 0.171 0.000 0.948 208 T CB 1.566 70.495 68.868 0.102 0.000 0.962 208 T HN -0.101 nan 8.240 nan 0.000 0.465 209 P HA 0.152 nan 4.420 nan 0.000 0.271 209 P C 0.839 178.022 177.300 -0.195 0.000 1.218 209 P CA -0.344 62.461 63.100 -0.492 0.000 0.780 209 P CB 0.686 32.103 31.700 -0.472 0.000 0.901 210 S N 0.988 116.607 115.700 -0.135 0.000 2.414 210 S HA -0.029 4.441 4.470 0.001 0.000 0.227 210 S C 0.244 174.683 174.600 -0.268 0.000 1.022 210 S CA 0.810 59.001 58.200 -0.015 0.000 0.958 210 S CB -0.714 62.629 63.200 0.238 0.000 0.797 210 S HN 0.568 nan 8.310 nan 0.000 0.493 211 H N -0.642 118.324 119.070 -0.173 0.000 2.996 211 H HA 0.682 5.238 4.556 0.001 0.000 0.368 211 H C -1.281 173.957 175.328 -0.150 0.000 1.185 211 H CA -0.799 55.159 56.048 -0.149 0.000 1.160 211 H CB 1.452 31.117 29.762 -0.161 0.000 1.820 211 H HN 0.128 nan 8.280 nan 0.000 0.547 212 I N 2.606 123.170 120.570 -0.011 0.000 2.497 212 I HA 0.407 4.577 4.170 0.001 0.000 0.284 212 I C -0.778 175.326 176.117 -0.021 0.000 1.060 212 I CA -1.038 60.252 61.300 -0.016 0.000 1.071 212 I CB 1.537 39.504 38.000 -0.056 0.000 1.216 212 I HN 0.336 nan 8.210 nan 0.000 0.442 213 V N 1.956 121.914 119.914 0.073 0.000 2.823 213 V HA 0.615 4.736 4.120 0.001 0.000 0.312 213 V C -0.766 175.502 176.094 0.291 0.000 1.072 213 V CA -0.721 61.622 62.300 0.070 0.000 0.937 213 V CB 2.200 34.064 31.823 0.068 0.000 1.013 213 V HN 0.334 nan 8.190 nan 0.000 0.430 214 F N 2.831 122.822 119.950 0.069 0.000 2.410 214 F HA 0.518 5.046 4.527 0.001 0.000 0.348 214 F C 1.144 177.003 175.800 0.099 0.000 1.106 214 F CA -0.642 57.407 58.000 0.081 0.000 1.163 214 F CB 0.143 39.168 39.000 0.041 0.000 1.129 214 F HN 0.842 nan 8.300 nan 0.000 0.516 215 N N 1.639 120.540 118.700 0.336 0.000 2.721 215 N HA -0.186 4.554 4.740 0.001 0.000 0.249 215 N C 0.979 176.520 175.510 0.052 0.000 1.072 215 N CA 1.318 54.473 53.050 0.176 0.000 0.710 215 N CB -1.252 37.309 38.487 0.123 0.000 0.993 215 N HN 1.074 nan 8.380 nan 0.000 0.547 216 G N -1.804 106.995 108.800 -0.002 0.000 2.195 216 G HA2 -0.335 3.626 3.960 0.001 0.000 0.246 216 G HA3 -0.335 3.626 3.960 0.001 0.000 0.246 216 G C -0.005 174.849 174.900 -0.078 0.000 0.984 216 G CA 0.682 45.695 45.100 -0.145 0.000 0.633 216 G HN 0.704 nan 8.290 nan 0.000 0.525 217 K N -0.275 120.118 120.400 -0.011 0.000 2.578 217 K HA 0.473 4.794 4.320 0.001 0.000 0.269 217 K C -0.031 176.568 176.600 -0.002 0.000 0.941 217 K CA -0.669 55.604 56.287 -0.024 0.000 0.847 217 K CB 1.837 34.320 32.500 -0.029 0.000 1.397 217 K HN 0.224 nan 8.250 nan 0.000 0.422 218 V N 2.578 122.485 119.914 -0.012 0.000 2.557 218 V HA 0.118 4.239 4.120 0.001 0.000 0.301 218 V C 1.419 177.505 176.094 -0.014 0.000 1.026 218 V CA 1.860 64.147 62.300 -0.021 0.000 1.137 218 V CB 0.375 32.197 31.823 -0.002 0.000 0.917 218 V HN 1.101 nan 8.190 nan 0.000 0.484 219 G N 3.975 112.762 108.800 -0.022 0.000 2.162 219 G HA2 -0.240 3.720 3.960 0.001 0.000 0.260 219 G HA3 -0.240 3.720 3.960 0.001 0.000 0.260 219 G C 0.993 175.907 174.900 0.024 0.000 0.976 219 G CA 0.448 45.548 45.100 -0.000 0.000 0.655 219 G HN 1.443 nan 8.290 nan 0.000 0.533 220 A N -0.584 122.259 122.820 0.039 0.000 2.032 220 A HA 0.263 4.584 4.320 0.001 0.000 0.221 220 A C 1.876 179.499 177.584 0.065 0.000 1.165 220 A CA 1.749 53.818 52.037 0.053 0.000 0.645 220 A CB -0.150 18.892 19.000 0.071 0.000 0.807 220 A HN 1.045 nan 8.150 nan 0.000 0.453 221 L N 0.209 121.486 121.223 0.090 0.000 3.218 221 L HA 0.196 4.537 4.340 0.001 0.000 0.279 221 L C 0.297 177.207 176.870 0.068 0.000 1.287 221 L CA 0.016 54.905 54.840 0.081 0.000 1.024 221 L CB 0.353 42.493 42.059 0.135 0.000 1.409 221 L HN 0.388 nan 8.230 nan 0.000 0.580 222 T N -4.074 110.510 114.554 0.049 0.000 2.942 222 T HA 0.777 5.128 4.350 0.001 0.000 0.289 222 T C 0.858 175.577 174.700 0.033 0.000 1.044 222 T CA 0.154 62.280 62.100 0.043 0.000 1.023 222 T CB 2.619 71.508 68.868 0.034 0.000 1.123 222 T HN 0.285 nan 8.240 nan 0.000 0.512 223 G N 1.572 110.393 108.800 0.034 0.000 2.634 223 G HA2 -0.216 3.745 3.960 0.001 0.000 0.318 223 G HA3 -0.216 3.745 3.960 0.001 0.000 0.318 223 G C 1.339 176.254 174.900 0.025 0.000 1.207 223 G CA 1.194 46.311 45.100 0.029 0.000 0.987 223 G HN 1.865 nan 8.290 nan 0.000 0.547 224 A N -0.211 122.623 122.820 0.022 0.000 2.067 224 A HA 0.071 4.392 4.320 0.001 0.000 0.219 224 A C 1.905 179.501 177.584 0.020 0.000 1.158 224 A CA 2.166 54.215 52.037 0.021 0.000 0.661 224 A CB -0.311 18.701 19.000 0.020 0.000 0.801 224 A HN 0.591 nan 8.150 nan 0.000 0.452 225 N N 0.118 118.829 118.700 0.019 0.000 2.270 225 N HA 0.232 4.972 4.740 0.001 0.000 0.198 225 N C 0.497 176.007 175.510 0.000 0.000 1.117 225 N CA 0.648 53.707 53.050 0.015 0.000 0.845 225 N CB -0.027 38.473 38.487 0.022 0.000 0.980 225 N HN 0.440 nan 8.380 nan 0.000 0.486 226 A N 1.014 123.835 122.820 0.001 0.000 2.520 226 A HA 0.183 4.503 4.320 0.001 0.000 0.235 226 A C 0.715 178.248 177.584 -0.086 0.000 1.065 226 A CA -0.119 51.906 52.037 -0.019 0.000 0.764 226 A CB 0.133 19.139 19.000 0.010 0.000 1.002 226 A HN 0.248 nan 8.150 nan 0.000 0.502 227 L N 1.147 122.255 121.223 -0.192 0.000 2.473 227 L HA 0.377 4.718 4.340 0.001 0.000 0.268 227 L C 1.013 177.774 176.870 -0.182 0.000 1.215 227 L CA 0.105 54.691 54.840 -0.423 0.000 0.823 227 L CB 0.329 41.924 42.059 -0.774 0.000 1.099 227 L HN 0.922 nan 8.230 nan 0.000 0.483 228 T N -1.115 113.402 114.554 -0.062 0.000 2.906 228 T HA 0.878 5.228 4.350 0.001 0.000 0.295 228 T C -0.600 174.161 174.700 0.102 0.000 1.061 228 T CA -0.564 61.553 62.100 0.028 0.000 1.000 228 T CB 2.387 71.292 68.868 0.061 0.000 1.103 228 T HN 0.884 nan 8.240 nan 0.000 0.486 229 A N 1.388 124.184 122.820 -0.040 0.000 2.493 229 A HA 0.889 5.210 4.320 0.001 0.000 0.300 229 A C -1.585 175.944 177.584 -0.092 0.000 1.152 229 A CA -1.219 50.793 52.037 -0.042 0.000 0.643 229 A CB 1.335 20.271 19.000 -0.108 0.000 1.316 229 A HN 1.233 nan 8.150 nan 0.000 0.469 230 K N -0.109 120.278 120.400 -0.022 0.000 2.443 230 K HA 0.735 5.055 4.320 0.001 0.000 0.251 230 K C -0.955 175.689 176.600 0.073 0.000 0.972 230 K CA -0.854 55.437 56.287 0.007 0.000 0.833 230 K CB 1.797 34.320 32.500 0.040 0.000 1.317 230 K HN 0.418 nan 8.250 nan 0.000 0.441 231 V N 1.860 121.830 119.914 0.093 0.000 2.681 231 V HA 0.058 4.178 4.120 0.001 0.000 0.306 231 V C 1.471 177.624 176.094 0.099 0.000 1.077 231 V CA 2.095 64.474 62.300 0.131 0.000 1.224 231 V CB -0.091 31.796 31.823 0.107 0.000 0.879 231 V HN 1.154 nan 8.190 nan 0.000 0.494 232 G N 3.517 112.371 108.800 0.090 0.000 2.217 232 G HA2 -0.248 3.713 3.960 0.001 0.000 0.246 232 G HA3 -0.248 3.713 3.960 0.001 0.000 0.246 232 G C 0.164 175.104 174.900 0.068 0.000 0.990 232 G CA 0.299 45.432 45.100 0.054 0.000 0.627 232 G HN 0.781 nan 8.290 nan 0.000 0.522 233 E N 1.094 121.362 120.200 0.113 0.000 2.283 233 E HA 0.560 4.910 4.350 0.001 0.000 0.278 233 E C -0.223 176.442 176.600 0.109 0.000 1.027 233 E CA -0.110 56.365 56.400 0.125 0.000 0.843 233 E CB 0.585 30.378 29.700 0.155 0.000 1.062 233 E HN 0.104 nan 8.360 nan 0.000 0.401 234 T N 3.658 118.241 114.554 0.049 0.000 2.744 234 T HA 0.341 4.692 4.350 0.001 0.000 0.291 234 T C -0.525 174.219 174.700 0.074 0.000 0.957 234 T CA -0.738 61.349 62.100 -0.022 0.000 1.002 234 T CB 0.737 69.499 68.868 -0.177 0.000 0.919 234 T HN 0.363 nan 8.240 nan 0.000 0.468 235 V N 2.453 122.428 119.914 0.101 0.000 2.547 235 V HA 0.769 4.889 4.120 0.001 0.000 0.299 235 V C -0.412 175.725 176.094 0.073 0.000 1.040 235 V CA -1.263 61.120 62.300 0.138 0.000 0.913 235 V CB 1.403 33.395 31.823 0.283 0.000 0.992 235 V HN 0.690 nan 8.190 nan 0.000 0.449 236 L N 5.244 126.446 121.223 -0.035 0.000 2.272 236 L HA 0.610 4.951 4.340 0.001 0.000 0.289 236 L C -0.664 176.168 176.870 -0.064 0.000 1.032 236 L CA -0.137 54.610 54.840 -0.155 0.000 0.810 236 L CB 0.934 42.596 42.059 -0.661 0.000 1.205 236 L HN 0.725 nan 8.230 nan 0.000 0.422 237 L N 7.078 128.316 121.223 0.025 0.000 2.277 237 L HA 0.468 4.808 4.340 0.001 0.000 0.284 237 L C -0.415 176.525 176.870 0.116 0.000 1.028 237 L CA -0.391 54.481 54.840 0.054 0.000 0.835 237 L CB 1.013 43.081 42.059 0.016 0.000 1.215 237 L HN 0.566 nan 8.230 nan 0.000 0.425 238 I N 2.579 123.185 120.570 0.060 0.000 2.371 238 I HA 0.189 4.359 4.170 0.001 0.000 0.290 238 I C -0.225 175.947 176.117 0.091 0.000 1.028 238 I CA -0.148 61.193 61.300 0.069 0.000 1.345 238 I CB 0.713 38.711 38.000 -0.004 0.000 1.407 238 I HN 0.555 nan 8.210 nan 0.000 0.501 239 H N 4.664 123.768 119.070 0.057 0.000 2.727 239 H HA 0.438 4.994 4.556 0.001 0.000 0.330 239 H C -0.692 174.608 175.328 -0.047 0.000 0.986 239 H CA -0.474 55.586 56.048 0.019 0.000 1.251 239 H CB 1.188 31.020 29.762 0.116 0.000 1.493 239 H HN 0.651 nan 8.280 nan 0.000 0.515 240 S N 4.564 120.226 115.700 -0.065 0.000 2.501 240 S HA 0.453 4.923 4.470 0.001 0.000 0.301 240 S C -0.729 173.791 174.600 -0.134 0.000 1.096 240 S CA -0.985 57.161 58.200 -0.090 0.000 1.063 240 S CB 2.286 65.384 63.200 -0.170 0.000 1.042 240 S HN 0.632 nan 8.310 nan 0.000 0.494 241 Q N 0.887 120.612 119.800 -0.124 0.000 2.374 241 Q HA 0.482 4.822 4.340 0.001 0.000 0.250 241 Q C -0.046 175.865 176.000 -0.150 0.000 0.918 241 Q CA -0.405 55.294 55.803 -0.173 0.000 0.778 241 Q CB 1.657 30.335 28.738 -0.101 0.000 1.328 241 Q HN 0.961 nan 8.270 nan 0.000 0.445 242 A N 3.075 125.778 122.820 -0.195 0.000 2.208 242 A HA 0.003 4.323 4.320 0.001 0.000 0.209 242 A C 1.154 178.677 177.584 -0.101 0.000 1.161 242 A CA 1.290 53.249 52.037 -0.130 0.000 0.782 242 A CB 0.171 19.078 19.000 -0.155 0.000 0.816 242 A HN 0.617 nan 8.150 nan 0.000 0.477 243 N N -1.634 117.020 118.700 -0.076 0.000 2.218 243 N HA 0.139 4.879 4.740 0.001 0.000 0.224 243 N C 0.143 175.652 175.510 -0.000 0.000 1.248 243 N CA 0.036 53.069 53.050 -0.027 0.000 0.875 243 N CB 0.575 39.076 38.487 0.023 0.000 1.165 243 N HN 0.317 nan 8.380 nan 0.000 0.485 244 R N 0.290 120.780 120.500 -0.017 0.000 2.668 244 R HA 0.247 4.587 4.340 0.001 0.000 0.272 244 R C -1.516 174.746 176.300 -0.063 0.000 1.019 244 R CA -0.609 55.490 56.100 -0.001 0.000 0.894 244 R CB 0.982 31.311 30.300 0.049 0.000 1.228 244 R HN 0.030 nan 8.270 nan 0.000 0.460 245 D N 1.315 121.670 120.400 -0.076 0.000 2.423 245 D HA 0.123 4.764 4.640 0.001 0.000 0.238 245 D C -0.074 176.119 176.300 -0.178 0.000 1.142 245 D CA 0.680 54.545 54.000 -0.225 0.000 0.884 245 D CB 1.565 42.283 40.800 -0.136 0.000 1.199 245 D HN 0.434 nan 8.370 nan 0.000 0.438 246 T N -0.506 113.859 114.554 -0.314 0.000 2.841 246 T HA 0.566 4.916 4.350 0.001 0.000 0.296 246 T C -1.460 173.099 174.700 -0.235 0.000 1.166 246 T CA -1.001 60.983 62.100 -0.194 0.000 1.007 246 T CB 1.159 69.946 68.868 -0.135 0.000 1.253 246 T HN 0.516 nan 8.240 nan 0.000 0.511 247 R N 1.785 122.184 120.500 -0.169 0.000 2.629 247 R HA 0.413 4.753 4.340 0.001 0.000 0.275 247 R C -3.192 172.880 176.300 -0.380 0.000 1.719 247 R CA -1.808 54.208 56.100 -0.140 0.000 1.472 247 R CB 0.778 31.118 30.300 0.066 0.000 1.237 247 R HN 0.315 nan 8.270 nan 0.000 0.589 248 P HA 0.069 nan 4.420 nan 0.000 0.269 248 P C -1.071 175.527 177.300 -1.170 0.000 1.209 248 P CA 0.060 62.537 63.100 -1.038 0.000 0.776 248 P CB 0.496 31.456 31.700 -1.234 0.000 0.876 249 H N 1.056 119.585 119.070 -0.901 0.000 3.029 249 H HA 0.531 5.087 4.556 0.001 0.000 0.358 249 H C -1.830 173.380 175.328 -0.197 0.000 1.129 249 H CA -0.855 54.867 56.048 -0.543 0.000 1.230 249 H CB 0.814 30.459 29.762 -0.195 0.000 1.827 249 H HN 0.183 nan 8.280 nan 0.000 0.530 250 L N 6.511 127.549 121.223 -0.309 0.000 2.262 250 L HA 0.428 4.768 4.340 0.001 0.000 0.288 250 L C -0.939 175.858 176.870 -0.122 0.000 1.035 250 L CA -0.243 54.603 54.840 0.011 0.000 0.820 250 L CB 0.257 42.343 42.059 0.045 0.000 1.204 250 L HN 0.624 nan 8.230 nan 0.000 0.424 251 I N 6.230 126.935 120.570 0.226 0.000 2.517 251 I HA 0.266 4.437 4.170 0.001 0.000 0.285 251 I C 1.387 177.622 176.117 0.197 0.000 1.106 251 I CA 0.722 62.190 61.300 0.280 0.000 1.402 251 I CB 0.370 38.548 38.000 0.296 0.000 1.399 251 I HN 0.910 nan 8.210 nan 0.000 0.535 252 G N 4.193 113.062 108.800 0.116 0.000 2.195 252 G HA2 -0.169 3.791 3.960 0.001 0.000 0.246 252 G HA3 -0.169 3.791 3.960 0.001 0.000 0.246 252 G C 0.303 175.342 174.900 0.231 0.000 0.984 252 G CA -0.140 45.021 45.100 0.102 0.000 0.633 252 G HN 0.989 nan 8.290 nan 0.000 0.525 253 G N -1.502 107.321 108.800 0.039 0.000 3.243 253 G HA2 0.764 4.725 3.960 0.001 0.000 0.248 253 G HA3 0.764 4.725 3.960 0.001 0.000 0.248 253 G C -0.997 173.455 174.900 -0.745 0.000 1.267 253 G CA -0.204 44.733 45.100 -0.272 0.000 0.906 253 G HN 0.601 nan 8.290 nan 0.000 0.592 254 H N -2.482 116.182 119.070 -0.678 0.000 2.960 254 H HA 0.550 5.106 4.556 0.001 0.000 0.323 254 H C 0.061 175.239 175.328 -0.251 0.000 1.326 254 H CA -0.057 55.834 56.048 -0.262 0.000 1.124 254 H CB 1.781 31.497 29.762 -0.076 0.000 1.853 254 H HN 0.783 nan 8.280 nan 0.000 0.536 255 G N 0.386 109.168 108.800 -0.029 0.000 2.457 255 G HA2 0.110 4.070 3.960 0.001 0.000 0.316 255 G HA3 0.110 4.070 3.960 0.001 0.000 0.316 255 G C -0.124 174.623 174.900 -0.256 0.000 1.030 255 G CA -0.341 44.509 45.100 -0.417 0.000 1.073 255 G HN 0.581 nan 8.290 nan 0.000 0.430 256 D N 2.029 122.340 120.400 -0.147 0.000 2.097 256 D HA -0.053 4.588 4.640 0.001 0.000 0.195 256 D C -0.016 175.802 176.300 -0.802 0.000 0.989 256 D CA 1.229 54.996 54.000 -0.388 0.000 0.827 256 D CB 0.222 40.851 40.800 -0.286 0.000 0.966 256 D HN 0.586 nan 8.370 nan 0.000 0.456 257 W N -0.282 120.868 121.300 -0.251 0.000 2.830 257 W HA 0.483 5.143 4.660 0.001 0.000 0.335 257 W C -1.236 174.964 176.519 -0.532 0.000 1.043 257 W CA -0.727 56.370 57.345 -0.413 0.000 1.239 257 W CB 1.655 30.880 29.460 -0.391 0.000 1.378 257 W HN -0.461 nan 8.180 nan 0.000 0.456 258 V N 2.784 122.453 119.914 -0.409 0.000 2.638 258 V HA 0.403 4.523 4.120 0.001 0.000 0.306 258 V C -0.870 175.010 176.094 -0.355 0.000 1.052 258 V CA -0.942 61.117 62.300 -0.402 0.000 0.885 258 V CB 1.969 33.446 31.823 -0.578 0.000 0.999 258 V HN 0.544 nan 8.190 nan 0.000 0.424 259 W N 4.078 125.370 121.300 -0.013 0.000 2.243 259 W HA 0.303 4.963 4.660 0.001 0.000 0.331 259 W C 1.228 177.739 176.519 -0.014 0.000 0.895 259 W CA -0.371 56.986 57.345 0.020 0.000 1.580 259 W CB 1.009 30.508 29.460 0.065 0.000 1.568 259 W HN 0.982 nan 8.180 nan 0.000 0.372 260 E N -0.231 120.061 120.200 0.153 0.000 2.204 260 E HA -0.181 4.169 4.350 0.001 0.000 0.194 260 E C 1.569 178.252 176.600 0.137 0.000 0.989 260 E CA 1.854 58.364 56.400 0.185 0.000 0.824 260 E CB -0.159 29.689 29.700 0.248 0.000 0.756 260 E HN 0.175 nan 8.360 nan 0.000 0.477 261 T N -3.094 111.524 114.554 0.106 0.000 3.100 261 T HA 0.296 4.647 4.350 0.001 0.000 0.253 261 T C 1.521 176.181 174.700 -0.065 0.000 1.118 261 T CA 0.201 62.321 62.100 0.033 0.000 1.058 261 T CB 0.290 69.181 68.868 0.039 0.000 0.953 261 T HN 0.460 nan 8.240 nan 0.000 0.515 262 G N 1.710 110.483 108.800 -0.046 0.000 2.147 262 G HA2 -0.199 3.761 3.960 0.001 0.000 0.244 262 G HA3 -0.199 3.761 3.960 0.001 0.000 0.244 262 G C -0.222 174.312 174.900 -0.611 0.000 1.005 262 G CA -0.188 44.752 45.100 -0.266 0.000 0.713 262 G HN 0.543 nan 8.290 nan 0.000 0.515 263 K N -0.020 120.145 120.400 -0.392 0.000 2.507 263 K HA 0.508 4.829 4.320 0.001 0.000 0.253 263 K C 0.369 176.822 176.600 -0.245 0.000 0.969 263 K CA -1.170 54.854 56.287 -0.439 0.000 0.908 263 K CB 0.761 33.131 32.500 -0.217 0.000 1.127 263 K HN -0.013 nan 8.250 nan 0.000 0.437 264 F N 0.831 120.607 119.950 -0.289 0.000 2.604 264 F HA -0.035 4.492 4.527 0.001 0.000 0.298 264 F C 1.937 177.704 175.800 -0.056 0.000 1.131 264 F CA 0.346 58.088 58.000 -0.430 0.000 1.457 264 F CB -0.580 38.112 39.000 -0.512 0.000 1.095 264 F HN 0.612 nan 8.300 nan 0.000 0.574 265 A N -0.752 122.162 122.820 0.156 0.000 2.206 265 A HA -0.015 4.305 4.320 0.001 0.000 0.211 265 A C 1.045 178.732 177.584 0.171 0.000 1.158 265 A CA 0.261 52.387 52.037 0.147 0.000 0.761 265 A CB -0.604 18.457 19.000 0.102 0.000 0.801 265 A HN 0.161 nan 8.150 nan 0.000 0.473 266 N N 1.129 119.967 118.700 0.230 0.000 2.509 266 N HA 0.334 5.074 4.740 0.001 0.000 0.287 266 N C -3.011 172.683 175.510 0.306 0.000 1.121 266 N CA -1.456 51.730 53.050 0.226 0.000 0.977 266 N CB 0.694 39.303 38.487 0.203 0.000 1.167 266 N HN 0.067 nan 8.380 nan 0.000 0.476 267 P HA 0.151 nan 4.420 nan 0.000 0.268 267 P C -2.451 174.814 177.300 -0.059 0.000 1.204 267 P CA -0.752 62.398 63.100 0.084 0.000 0.768 267 P CB -0.195 31.530 31.700 0.041 0.000 0.842 268 P HA 0.187 nan 4.420 nan 0.000 0.276 268 P C -0.388 176.798 177.300 -0.190 0.000 1.252 268 P CA -0.199 62.493 63.100 -0.680 0.000 0.802 268 P CB 0.926 31.811 31.700 -1.359 0.000 1.035 269 Q N 0.549 120.236 119.800 -0.188 0.000 2.214 269 Q HA 0.359 4.700 4.340 0.001 0.000 0.251 269 Q C 0.337 176.234 176.000 -0.172 0.000 0.936 269 Q CA -0.599 55.144 55.803 -0.099 0.000 0.894 269 Q CB 1.552 30.235 28.738 -0.091 0.000 1.252 269 Q HN 0.473 nan 8.270 nan 0.000 0.448 270 R N 0.266 120.610 120.500 -0.260 0.000 2.787 270 R HA 0.413 4.754 4.340 0.001 0.000 0.271 270 R C -0.744 175.342 176.300 -0.358 0.000 0.993 270 R CA -0.642 55.127 56.100 -0.553 0.000 0.993 270 R CB 1.056 30.776 30.300 -0.967 0.000 1.155 270 R HN 0.520 nan 8.270 nan 0.000 0.486 271 D N 0.118 120.290 120.400 -0.379 0.000 3.041 271 D HA -0.141 4.500 4.640 0.001 0.000 0.220 271 D C -0.297 175.985 176.300 -0.030 0.000 1.157 271 D CA 0.866 54.731 54.000 -0.225 0.000 0.876 271 D CB -1.055 39.609 40.800 -0.226 0.000 1.107 271 D HN 0.475 nan 8.370 nan 0.000 0.422 272 L N 1.086 122.293 121.223 -0.026 0.000 2.456 272 L HA 0.033 4.373 4.340 0.001 0.000 0.272 272 L C 2.244 179.266 176.870 0.253 0.000 1.189 272 L CA 0.384 55.293 54.840 0.115 0.000 0.846 272 L CB 0.436 42.572 42.059 0.130 0.000 1.111 272 L HN 0.135 nan 8.230 nan 0.000 0.475 273 E N 0.705 121.041 120.200 0.227 0.000 2.075 273 E HA 0.017 4.367 4.350 0.001 0.000 0.190 273 E C -0.137 176.586 176.600 0.205 0.000 0.969 273 E CA 0.493 56.982 56.400 0.147 0.000 0.815 273 E CB 0.304 30.084 29.700 0.133 0.000 0.776 273 E HN 0.602 nan 8.360 nan 0.000 0.457 274 T N 0.818 115.522 114.554 0.250 0.000 2.916 274 T HA 0.440 4.790 4.350 0.001 0.000 0.298 274 T C -1.487 173.385 174.700 0.288 0.000 1.031 274 T CA -0.866 61.308 62.100 0.124 0.000 0.993 274 T CB 1.088 69.959 68.868 0.005 0.000 1.045 274 T HN 0.385 nan 8.240 nan 0.000 0.454 275 W N 1.656 122.993 121.300 0.062 0.000 2.869 275 W HA 0.880 5.540 4.660 0.000 0.000 0.345 275 W C -1.531 175.081 176.519 0.155 0.000 1.191 275 W CA -1.419 55.978 57.345 0.086 0.000 1.104 275 W CB 0.725 30.223 29.460 0.062 0.000 1.471 275 W HN 0.484 nan 8.180 nan 0.000 0.612 276 F N 2.701 122.766 119.950 0.192 0.000 2.536 276 F HA 0.503 5.031 4.527 0.001 0.000 0.322 276 F C -1.055 174.789 175.800 0.074 0.000 1.144 276 F CA -1.886 56.145 58.000 0.052 0.000 0.924 276 F CB 0.884 39.912 39.000 0.047 0.000 1.181 276 F HN 0.130 nan 8.300 nan 0.000 0.438 277 I N 6.207 126.519 120.570 -0.430 0.000 2.312 277 I HA 0.346 4.516 4.170 0.001 0.000 0.290 277 I C 0.208 175.933 176.117 -0.654 0.000 1.008 277 I CA -0.610 60.471 61.300 -0.365 0.000 1.226 277 I CB 1.097 38.968 38.000 -0.216 0.000 1.371 277 I HN 0.531 nan 8.210 nan 0.000 0.468 278 R N 3.462 123.689 120.500 -0.455 0.000 2.537 278 R HA 0.292 4.632 4.340 0.001 0.000 0.280 278 R C 0.859 177.043 176.300 -0.195 0.000 1.058 278 R CA -0.170 55.731 56.100 -0.331 0.000 1.057 278 R CB 0.318 30.569 30.300 -0.082 0.000 0.973 278 R HN 0.826 nan 8.270 nan 0.000 0.438 279 G N 0.866 109.575 108.800 -0.151 0.000 2.178 279 G HA2 0.272 4.232 3.960 0.001 0.000 0.244 279 G HA3 0.272 4.232 3.960 0.001 0.000 0.244 279 G C 0.874 175.759 174.900 -0.025 0.000 1.213 279 G CA 0.270 45.325 45.100 -0.075 0.000 0.912 279 G HN 0.844 nan 8.290 nan 0.000 0.474 280 G N 0.348 109.149 108.800 0.002 0.000 2.132 280 G HA2 0.126 4.087 3.960 0.001 0.000 0.228 280 G HA3 0.126 4.087 3.960 0.001 0.000 0.228 280 G C 0.358 175.357 174.900 0.165 0.000 1.000 280 G CA 0.742 45.910 45.100 0.113 0.000 0.693 280 G HN 2.253 nan 8.290 nan 0.000 0.515 281 S N -1.726 114.007 115.700 0.056 0.000 2.625 281 S HA 0.967 5.437 4.470 0.001 0.000 0.271 281 S C -0.467 174.120 174.600 -0.022 0.000 1.161 281 S CA 0.228 58.453 58.200 0.042 0.000 0.820 281 S CB 2.009 65.206 63.200 -0.006 0.000 1.137 281 S HN 2.010 nan 8.310 nan 0.000 0.470 282 A N 0.121 122.912 122.820 -0.049 0.000 2.386 282 A HA 0.956 5.276 4.320 0.001 0.000 0.311 282 A C 0.176 177.723 177.584 -0.062 0.000 1.068 282 A CA -0.375 51.631 52.037 -0.051 0.000 0.743 282 A CB 1.200 20.157 19.000 -0.071 0.000 1.258 282 A HN 1.650 nan 8.150 nan 0.000 0.429 283 G N -0.534 108.285 108.800 0.032 0.000 2.685 283 G HA2 0.845 4.805 3.960 0.001 0.000 0.298 283 G HA3 0.845 4.805 3.960 0.001 0.000 0.298 283 G C -0.716 174.274 174.900 0.149 0.000 1.277 283 G CA -0.180 44.970 45.100 0.083 0.000 0.986 283 G HN 1.824 nan 8.290 nan 0.000 0.487 284 A N -1.087 121.856 122.820 0.205 0.000 2.459 284 A HA 0.886 5.206 4.320 0.001 0.000 0.296 284 A C -0.471 177.268 177.584 0.257 0.000 1.039 284 A CA 0.025 52.210 52.037 0.245 0.000 0.698 284 A CB 1.510 20.683 19.000 0.289 0.000 1.261 284 A HN 2.092 nan 8.150 nan 0.000 0.405 285 A N 2.098 124.997 122.820 0.133 0.000 2.386 285 A HA 0.789 5.109 4.320 0.001 0.000 0.311 285 A C -0.946 176.671 177.584 0.056 0.000 1.068 285 A CA -0.431 51.563 52.037 -0.071 0.000 0.743 285 A CB 0.895 19.633 19.000 -0.437 0.000 1.258 285 A HN 0.859 nan 8.150 nan 0.000 0.429 286 L N 1.750 123.026 121.223 0.087 0.000 2.322 286 L HA 0.611 4.952 4.340 0.001 0.000 0.279 286 L C -0.881 176.035 176.870 0.078 0.000 1.036 286 L CA -0.649 54.262 54.840 0.118 0.000 0.807 286 L CB 1.496 43.690 42.059 0.225 0.000 1.226 286 L HN 0.776 nan 8.230 nan 0.000 0.433 287 Y N 0.828 121.050 120.300 -0.130 0.000 2.479 287 Y HA 0.385 4.935 4.550 0.001 0.000 0.338 287 Y C -0.746 174.966 175.900 -0.313 0.000 1.055 287 Y CA -0.833 57.111 58.100 -0.260 0.000 1.023 287 Y CB 2.152 40.375 38.460 -0.394 0.000 1.287 287 Y HN 0.457 nan 8.280 nan 0.000 0.447 288 T N 7.123 121.153 114.554 -0.873 0.000 2.743 288 T HA 0.388 4.739 4.350 0.001 0.000 0.292 288 T C -0.701 173.396 174.700 -1.004 0.000 0.972 288 T CA -0.230 61.472 62.100 -0.664 0.000 0.967 288 T CB -0.245 68.402 68.868 -0.368 0.000 0.926 288 T HN 0.346 nan 8.240 nan 0.000 0.459 289 F N 2.763 122.464 119.950 -0.415 0.000 2.529 289 F HA 0.229 4.756 4.527 0.001 0.000 0.365 289 F C 1.765 177.478 175.800 -0.145 0.000 1.102 289 F CA 0.044 57.897 58.000 -0.245 0.000 1.271 289 F CB 0.806 39.771 39.000 -0.058 0.000 1.120 289 F HN 0.467 nan 8.300 nan 0.000 0.579 290 K N 1.343 121.809 120.400 0.110 0.000 2.425 290 K HA 0.166 4.486 4.320 0.001 0.000 0.201 290 K C -0.077 176.571 176.600 0.081 0.000 1.128 290 K CA 0.119 56.439 56.287 0.055 0.000 1.000 290 K CB 0.805 33.297 32.500 -0.013 0.000 0.961 290 K HN 0.536 nan 8.250 nan 0.000 0.555 291 Q N 1.039 120.981 119.800 0.236 0.000 2.397 291 Q HA 0.381 4.721 4.340 0.001 0.000 0.275 291 Q C -2.682 173.553 176.000 0.391 0.000 1.090 291 Q CA -2.023 53.885 55.803 0.174 0.000 0.809 291 Q CB 2.605 31.363 28.738 0.033 0.000 1.362 291 Q HN -0.038 nan 8.270 nan 0.000 0.431 292 P HA 0.556 nan 4.420 nan 0.000 0.279 292 P C -0.073 177.452 177.300 0.374 0.000 1.276 292 P CA 0.192 63.492 63.100 0.332 0.000 0.801 292 P CB 1.141 33.002 31.700 0.269 0.000 1.127 293 G N -1.634 107.326 108.800 0.267 0.000 2.353 293 G HA2 0.042 4.003 3.960 0.001 0.000 0.615 293 G HA3 0.042 4.003 3.960 0.001 0.000 0.615 293 G C -1.593 173.419 174.900 0.185 0.000 1.280 293 G CA -0.667 44.536 45.100 0.173 0.000 1.000 293 G HN 0.421 nan 8.290 nan 0.000 0.516 294 V N 0.980 120.950 119.914 0.094 0.000 2.407 294 V HA 0.597 4.718 4.120 0.001 0.000 0.278 294 V C -0.456 175.701 176.094 0.104 0.000 1.037 294 V CA -0.368 62.015 62.300 0.137 0.000 0.900 294 V CB 0.786 32.662 31.823 0.088 0.000 0.983 294 V HN 0.584 nan 8.190 nan 0.000 0.459 295 Y N 2.317 122.696 120.300 0.132 0.000 2.420 295 Y HA 0.720 5.271 4.550 0.001 0.000 0.334 295 Y C 0.482 176.486 175.900 0.174 0.000 1.094 295 Y CA -0.724 57.487 58.100 0.185 0.000 1.126 295 Y CB 1.766 40.384 38.460 0.262 0.000 1.217 295 Y HN 0.674 nan 8.280 nan 0.000 0.462 296 A N 2.444 125.456 122.820 0.320 0.000 2.305 296 A HA 0.553 4.873 4.320 0.001 0.000 0.322 296 A C -1.984 175.802 177.584 0.337 0.000 1.187 296 A CA -0.513 51.681 52.037 0.261 0.000 0.825 296 A CB 0.202 19.316 19.000 0.189 0.000 1.164 296 A HN 0.677 nan 8.150 nan 0.000 0.498 297 Y N 3.867 124.278 120.300 0.184 0.000 2.328 297 Y HA 0.586 5.137 4.550 0.001 0.000 0.333 297 Y C -1.100 174.952 175.900 0.253 0.000 0.958 297 Y CA -1.315 56.904 58.100 0.199 0.000 1.167 297 Y CB 1.220 39.800 38.460 0.200 0.000 1.151 297 Y HN 0.780 nan 8.280 nan 0.000 0.470 298 L N 2.971 124.055 121.223 -0.231 0.000 2.568 298 L HA 0.561 4.901 4.340 0.001 0.000 0.257 298 L C -1.234 175.497 176.870 -0.231 0.000 1.024 298 L CA -1.339 53.388 54.840 -0.189 0.000 0.854 298 L CB 1.150 43.025 42.059 -0.306 0.000 1.460 298 L HN 0.570 nan 8.230 nan 0.000 0.409 299 N N 0.525 119.130 118.700 -0.157 0.000 2.420 299 N HA 0.042 4.783 4.740 0.001 0.000 0.262 299 N C 0.075 175.487 175.510 -0.163 0.000 1.144 299 N CA 0.249 53.210 53.050 -0.148 0.000 0.952 299 N CB 0.182 38.617 38.487 -0.086 0.000 1.081 299 N HN 0.796 nan 8.380 nan 0.000 0.480 300 H N 3.208 122.162 119.070 -0.194 0.000 2.645 300 H HA 0.054 4.610 4.556 0.001 0.000 0.300 300 H C -0.327 174.934 175.328 -0.112 0.000 1.065 300 H CA -0.027 55.914 56.048 -0.178 0.000 1.173 300 H CB -0.125 29.488 29.762 -0.249 0.000 1.383 300 H HN 0.518 nan 8.280 nan 0.000 0.566 301 N N 1.536 120.230 118.700 -0.010 0.000 2.439 301 N HA -0.014 4.727 4.740 0.001 0.000 0.243 301 N C 1.105 176.566 175.510 -0.082 0.000 1.088 301 N CA -0.157 52.883 53.050 -0.017 0.000 0.940 301 N CB 0.408 38.890 38.487 -0.008 0.000 1.180 301 N HN 0.359 nan 8.380 nan 0.000 0.505 302 L N 3.761 124.933 121.223 -0.085 0.000 2.275 302 L HA -0.101 4.239 4.340 0.001 0.000 0.215 302 L C 1.937 178.834 176.870 0.045 0.000 1.119 302 L CA 0.768 55.583 54.840 -0.041 0.000 0.790 302 L CB -0.122 41.924 42.059 -0.022 0.000 0.919 302 L HN 0.571 nan 8.230 nan 0.000 0.443 303 I N -0.215 120.355 120.570 0.001 0.000 2.202 303 I HA -0.250 3.920 4.170 0.001 0.000 0.242 303 I C 2.408 178.500 176.117 -0.042 0.000 1.091 303 I CA 1.322 62.620 61.300 -0.003 0.000 1.368 303 I CB -0.349 37.643 38.000 -0.014 0.000 1.058 303 I HN 0.247 nan 8.210 nan 0.000 0.410 304 E N 1.133 121.292 120.200 -0.068 0.000 2.118 304 E HA -0.236 4.114 4.350 0.001 0.000 0.195 304 E C 2.294 178.783 176.600 -0.183 0.000 0.992 304 E CA 1.387 57.723 56.400 -0.106 0.000 0.804 304 E CB -0.199 29.450 29.700 -0.087 0.000 0.741 304 E HN 0.553 nan 8.360 nan 0.000 0.458 305 A N 0.743 123.417 122.820 -0.243 0.000 1.832 305 A HA -0.107 4.213 4.320 0.001 0.000 0.214 305 A C 1.843 179.152 177.584 -0.458 0.000 1.204 305 A CA 1.113 52.875 52.037 -0.459 0.000 0.606 305 A CB -0.645 17.974 19.000 -0.635 0.000 0.849 305 A HN 0.154 nan 8.150 nan 0.000 0.445 306 F N -0.235 119.620 119.950 -0.160 0.000 2.335 306 F HA 0.067 4.594 4.527 0.001 0.000 0.296 306 F C 2.528 178.263 175.800 -0.108 0.000 1.091 306 F CA 1.118 59.041 58.000 -0.128 0.000 1.399 306 F CB 0.051 38.981 39.000 -0.116 0.000 1.067 306 F HN 0.157 nan 8.300 nan 0.000 0.520 307 E N 0.010 120.241 120.200 0.051 0.000 2.102 307 E HA 0.073 4.423 4.350 0.001 0.000 0.190 307 E C 2.221 178.779 176.600 -0.069 0.000 0.971 307 E CA 0.859 57.254 56.400 -0.008 0.000 0.821 307 E CB -0.187 29.503 29.700 -0.016 0.000 0.777 307 E HN 0.353 nan 8.360 nan 0.000 0.460 308 L N -1.094 120.067 121.223 -0.103 0.000 2.554 308 L HA 0.263 4.604 4.340 0.001 0.000 0.225 308 L C 1.353 178.144 176.870 -0.132 0.000 1.104 308 L CA 0.614 55.370 54.840 -0.140 0.000 0.866 308 L CB 0.377 42.356 42.059 -0.134 0.000 1.047 308 L HN 0.261 nan 8.230 nan 0.000 0.468 309 G N 0.024 108.722 108.800 -0.171 0.000 2.205 309 G HA2 -0.167 3.794 3.960 0.001 0.000 0.180 309 G HA3 -0.167 3.794 3.960 0.001 0.000 0.180 309 G C 0.402 175.067 174.900 -0.392 0.000 1.004 309 G CA -0.150 44.828 45.100 -0.204 0.000 0.670 309 G HN 0.295 nan 8.290 nan 0.000 0.496 310 A N 0.260 122.780 122.820 -0.501 0.000 3.126 310 A HA 0.900 5.221 4.320 0.001 0.000 0.268 310 A C 0.612 177.466 177.584 -1.217 0.000 1.605 310 A CA 1.114 52.615 52.037 -0.893 0.000 1.305 310 A CB -0.638 18.091 19.000 -0.453 0.000 1.160 310 A HN 2.097 nan 8.150 nan 0.000 0.609 311 A N 0.206 122.289 122.820 -1.227 0.000 2.540 311 A HA 0.805 5.125 4.320 0.001 0.000 0.297 311 A C -0.062 177.356 177.584 -0.276 0.000 1.056 311 A CA 0.097 51.725 52.037 -0.682 0.000 0.700 311 A CB 0.871 19.504 19.000 -0.613 0.000 1.280 311 A HN 1.511 nan 8.150 nan 0.000 0.398 312 G N -0.189 108.690 108.800 0.131 0.000 3.022 312 G HA2 0.684 4.644 3.960 0.001 0.000 0.284 312 G HA3 0.684 4.644 3.960 0.001 0.000 0.284 312 G C -1.253 173.772 174.900 0.208 0.000 1.375 312 G CA -0.508 44.733 45.100 0.234 0.000 0.902 312 G HN 0.777 nan 8.290 nan 0.000 0.538 313 Q N -1.035 118.868 119.800 0.171 0.000 2.421 313 Q HA 0.594 4.934 4.340 0.001 0.000 0.280 313 Q C -1.287 174.778 176.000 0.108 0.000 1.085 313 Q CA -0.644 55.252 55.803 0.156 0.000 0.807 313 Q CB 3.174 31.978 28.738 0.110 0.000 1.405 313 Q HN 0.438 nan 8.270 nan 0.000 0.419 314 I N 1.380 122.036 120.570 0.145 0.000 2.447 314 I HA 0.392 4.562 4.170 0.001 0.000 0.287 314 I C -0.715 175.448 176.117 0.077 0.000 1.023 314 I CA -0.712 60.618 61.300 0.050 0.000 1.083 314 I CB 1.868 39.893 38.000 0.042 0.000 1.245 314 I HN 0.312 nan 8.210 nan 0.000 0.434 315 K N 6.147 126.551 120.400 0.007 0.000 2.240 315 K HA 0.642 4.962 4.320 0.001 0.000 0.271 315 K C -1.430 175.141 176.600 -0.047 0.000 1.018 315 K CA -0.439 55.865 56.287 0.030 0.000 0.874 315 K CB 1.523 34.041 32.500 0.030 0.000 1.098 315 K HN 0.437 nan 8.250 nan 0.000 0.458 316 V N 4.584 124.484 119.914 -0.023 0.000 2.409 316 V HA 0.247 4.367 4.120 0.001 0.000 0.291 316 V C -0.384 175.718 176.094 0.014 0.000 1.020 316 V CA -0.968 61.256 62.300 -0.126 0.000 0.848 316 V CB 1.509 33.160 31.823 -0.287 0.000 0.990 316 V HN 0.776 nan 8.190 nan 0.000 0.430 317 E N 2.628 122.831 120.200 0.005 0.000 2.319 317 E HA 0.784 5.134 4.350 0.001 0.000 0.268 317 E C 0.523 177.166 176.600 0.071 0.000 1.050 317 E CA 0.355 56.784 56.400 0.049 0.000 0.878 317 E CB 1.890 31.613 29.700 0.039 0.000 1.066 317 E HN 1.028 nan 8.360 nan 0.000 0.406 318 G N 0.990 109.846 108.800 0.092 0.000 2.325 318 G HA2 -0.025 3.936 3.960 0.001 0.000 0.285 318 G HA3 -0.025 3.936 3.960 0.001 0.000 0.285 318 G C -1.273 173.705 174.900 0.130 0.000 1.303 318 G CA -0.828 44.332 45.100 0.100 0.000 0.970 318 G HN 0.397 nan 8.290 nan 0.000 0.490 319 K N 0.350 120.824 120.400 0.123 0.000 2.213 319 K HA 0.381 4.702 4.320 0.001 0.000 0.270 319 K C 0.130 176.839 176.600 0.182 0.000 1.002 319 K CA -0.849 55.526 56.287 0.147 0.000 0.868 319 K CB 0.863 33.423 32.500 0.101 0.000 1.093 319 K HN 0.597 nan 8.250 nan 0.000 0.454 320 W N 4.837 126.173 121.300 0.061 0.000 2.231 320 W HA -0.015 4.645 4.660 0.001 0.000 0.341 320 W C -0.501 176.054 176.519 0.059 0.000 1.298 320 W CA 0.376 57.759 57.345 0.064 0.000 1.266 320 W CB 0.634 30.125 29.460 0.051 0.000 1.172 320 W HN 0.602 nan 8.180 nan 0.000 0.568 321 N N 4.368 122.631 118.700 -0.728 0.000 2.564 321 N HA 0.037 4.778 4.740 0.001 0.000 0.248 321 N C 0.148 175.386 175.510 -0.454 0.000 0.986 321 N CA -0.190 52.605 53.050 -0.426 0.000 0.921 321 N CB 0.670 38.958 38.487 -0.331 0.000 1.136 321 N HN 0.302 nan 8.380 nan 0.000 0.509 322 D N 1.564 121.916 120.400 -0.079 0.000 2.264 322 D HA -0.126 4.514 4.640 0.001 0.000 0.208 322 D C 1.021 177.339 176.300 0.029 0.000 0.966 322 D CA 0.800 54.857 54.000 0.094 0.000 0.864 322 D CB 0.328 41.229 40.800 0.169 0.000 0.933 322 D HN 0.664 nan 8.370 nan 0.000 0.499 323 D N -0.359 120.026 120.400 -0.025 0.000 2.117 323 D HA -0.072 4.569 4.640 0.001 0.000 0.198 323 D C 2.114 178.393 176.300 -0.035 0.000 0.982 323 D CA 0.717 54.706 54.000 -0.019 0.000 0.828 323 D CB 0.011 40.795 40.800 -0.026 0.000 0.967 323 D HN 0.131 nan 8.370 nan 0.000 0.464 324 L N -1.028 120.138 121.223 -0.095 0.000 2.056 324 L HA 0.067 4.407 4.340 0.001 0.000 0.207 324 L C 1.142 177.984 176.870 -0.047 0.000 1.078 324 L CA 0.519 55.305 54.840 -0.091 0.000 0.749 324 L CB -0.095 41.871 42.059 -0.155 0.000 0.901 324 L HN 0.204 nan 8.230 nan 0.000 0.433 325 M N -0.706 118.866 119.600 -0.048 0.000 2.365 325 M HA 0.323 4.804 4.480 0.001 0.000 0.288 325 M C -1.778 174.723 176.300 0.334 0.000 1.152 325 M CA -0.555 54.827 55.300 0.137 0.000 0.948 325 M CB 2.276 35.003 32.600 0.211 0.000 1.729 325 M HN -0.213 nan 8.290 nan 0.000 0.487 326 K N 2.896 123.460 120.400 0.274 0.000 2.535 326 K HA 0.297 4.617 4.320 0.001 0.000 0.251 326 K C -1.525 175.171 176.600 0.159 0.000 0.942 326 K CA -0.517 55.927 56.287 0.262 0.000 0.798 326 K CB 2.474 35.085 32.500 0.185 0.000 1.267 326 K HN 0.825 nan 8.250 nan 0.000 0.434 327 Q N 5.726 125.593 119.800 0.112 0.000 2.324 327 Q HA 0.076 4.417 4.340 0.001 0.000 0.257 327 Q C 0.640 176.667 176.000 0.044 0.000 1.080 327 Q CA -0.244 55.589 55.803 0.051 0.000 0.907 327 Q CB 0.494 29.231 28.738 -0.002 0.000 1.274 327 Q HN 0.618 nan 8.270 nan 0.000 0.434 328 I N 2.759 123.356 120.570 0.045 0.000 2.333 328 I HA -0.071 4.100 4.170 0.001 0.000 0.246 328 I C 0.338 176.469 176.117 0.023 0.000 1.106 328 I CA 1.433 62.755 61.300 0.037 0.000 1.411 328 I CB -0.263 37.759 38.000 0.037 0.000 1.082 328 I HN 0.536 nan 8.210 nan 0.000 0.420 329 K N 0.568 120.978 120.400 0.017 0.000 2.578 329 K HA 0.553 4.874 4.320 0.001 0.000 0.250 329 K C -0.550 176.052 176.600 0.003 0.000 0.955 329 K CA -0.370 55.923 56.287 0.009 0.000 0.825 329 K CB 2.622 35.127 32.500 0.009 0.000 1.151 329 K HN 0.032 nan 8.250 nan 0.000 0.432 330 A N 3.706 126.523 122.820 -0.004 0.000 2.448 330 A HA 0.279 4.599 4.320 0.001 0.000 0.239 330 A C -2.085 175.493 177.584 -0.009 0.000 1.080 330 A CA -0.764 51.266 52.037 -0.012 0.000 0.779 330 A CB -0.601 18.387 19.000 -0.020 0.000 1.026 330 A HN 0.436 nan 8.150 nan 0.000 0.499 331 P HA 0.357 nan 4.420 nan 0.000 0.262 331 P C -0.410 176.884 177.300 -0.010 0.000 1.182 331 P CA 1.084 64.177 63.100 -0.011 0.000 0.761 331 P CB 0.513 32.204 31.700 -0.015 0.000 0.795 332 A N 3.915 126.731 122.820 -0.008 0.000 2.608 332 A HA 0.624 4.945 4.320 0.001 0.000 0.292 332 A C -2.777 174.803 177.584 -0.006 0.000 1.066 332 A CA -1.139 50.894 52.037 -0.007 0.000 0.676 332 A CB -0.317 18.679 19.000 -0.005 0.000 1.277 332 A HN 0.359 nan 8.150 nan 0.000 0.413 333 P HA 0.326 nan 4.420 nan 0.000 0.266 333 P C -0.520 176.777 177.300 -0.004 0.000 1.193 333 P CA 0.113 63.210 63.100 -0.005 0.000 0.770 333 P CB 0.125 31.823 31.700 -0.005 0.000 0.836 334 I N 4.120 124.687 120.570 -0.004 0.000 2.587 334 I HA 0.048 4.218 4.170 0.001 0.000 0.284 334 I C -1.463 174.653 176.117 -0.002 0.000 1.134 334 I CA -1.512 59.787 61.300 -0.003 0.000 1.410 334 I CB -0.338 37.660 38.000 -0.003 0.000 1.392 334 I HN 0.289 nan 8.210 nan 0.000 0.545 335 P HA 0.129 nan 4.420 nan 0.000 0.262 335 P C 0.151 177.450 177.300 -0.001 0.000 1.182 335 P CA 0.051 63.151 63.100 -0.001 0.000 0.761 335 P CB 0.362 32.062 31.700 0.000 0.000 0.795 336 R N 0.000 120.499 120.500 -0.001 0.000 2.786 336 R HA 0.000 4.340 4.340 0.001 0.000 0.208 336 R CA 0.000 56.099 56.100 -0.001 0.000 0.921 336 R CB 0.000 nan 30.300 nan 0.000 0.687 336 R HN 0.000 nan 8.270 nan 0.000 0.535