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 2pic_1_A DATA FIRST_RESID 2 DATA SEQUENCE SSKPTDRGQQ YKDGKFTQPF SLVNQPDAVG APINAGDFAE QINHIRNSSP DATA SEQUENCE RLYGNQSNVY NAVQEWLRAG GDTRNMRQFG IDAWQMEGAD NYGNVQFTGY DATA SEQUENCE YTPVIQARHT RQGEFQYPIY RMPPKRGRLS SRAEIYAGAL SDKYILAYSN DATA SEQUENCE SLMDNFIMDV QGSGYIDFGD GSPLNFFSYA GKNGHAYRSI GKVIIDRGEV DATA SEQUENCE KKEDMSMQAI RHWGETHSEA EVRELLEQNP SFVFFKPQSF APVKGASAVP DATA SEQUENCE LVGRASVASD RSIIPPGTTL LAEVPLLDNN GKFNGQYELR LMVALDVGGA DATA SEQUENCE IKGQHFAIYQ GIGPEAGHRA GWYNHYGRVW VLKTAP 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 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.531 174.600 -0.115 0.000 1.055 2 S CA 0.000 58.145 58.200 -0.091 0.000 1.107 2 S CB 0.000 63.131 63.200 -0.114 0.000 0.593 3 S N 3.250 118.876 115.700 -0.124 0.000 2.532 3 S HA 0.599 5.070 4.470 0.002 0.000 0.318 3 S C -1.009 173.466 174.600 -0.208 0.000 1.083 3 S CA -0.461 57.663 58.200 -0.127 0.000 1.131 3 S CB -0.061 63.095 63.200 -0.074 0.000 0.973 3 S HN 0.516 nan 8.310 nan 0.000 0.468 4 K N 4.874 125.103 120.400 -0.286 0.000 2.752 4 K HA 0.366 4.687 4.320 0.002 0.000 0.199 4 K C -2.585 173.897 176.600 -0.195 0.000 1.069 4 K CA -1.471 54.521 56.287 -0.492 0.000 1.033 4 K CB 1.374 33.167 32.500 -1.178 0.000 1.229 4 K HN 0.402 nan 8.250 nan 0.000 0.572 5 P HA 0.040 nan 4.420 nan 0.000 0.271 5 P C 0.073 177.466 177.300 0.155 0.000 1.218 5 P CA -0.140 62.990 63.100 0.050 0.000 0.780 5 P CB 1.223 32.933 31.700 0.017 0.000 0.901 6 T N -3.584 111.053 114.554 0.137 0.000 3.275 6 T HA 0.053 4.404 4.350 0.002 0.000 0.298 6 T C 0.767 175.565 174.700 0.164 0.000 0.988 6 T CA -0.299 61.900 62.100 0.165 0.000 0.936 6 T CB -0.457 68.542 68.868 0.218 0.000 1.159 6 T HN 0.370 nan 8.240 nan 0.000 0.519 7 D N 1.871 122.347 120.400 0.126 0.000 2.224 7 D HA -0.091 4.550 4.640 0.002 0.000 0.205 7 D C 1.493 177.892 176.300 0.164 0.000 0.965 7 D CA 0.393 54.487 54.000 0.157 0.000 0.852 7 D CB -0.071 40.790 40.800 0.101 0.000 0.947 7 D HN 0.338 nan 8.370 nan 0.000 0.494 8 R N -0.585 119.952 120.500 0.061 0.000 2.552 8 R HA 0.348 4.689 4.340 0.002 0.000 0.314 8 R C 0.916 177.139 176.300 -0.127 0.000 1.041 8 R CA 0.417 56.543 56.100 0.043 0.000 1.076 8 R CB 0.706 31.062 30.300 0.093 0.000 1.290 8 R HN 0.288 nan 8.270 nan 0.000 0.563 9 G N 0.268 108.684 108.800 -0.641 0.000 2.194 9 G HA2 -0.313 3.648 3.960 0.002 0.000 0.236 9 G HA3 -0.313 3.648 3.960 0.002 0.000 0.236 9 G C -0.028 174.763 174.900 -0.181 0.000 0.987 9 G CA -0.420 44.039 45.100 -1.068 0.000 0.635 9 G HN 0.359 nan 8.290 nan 0.000 0.520 10 Q N 0.757 120.481 119.800 -0.126 0.000 2.315 10 Q HA 0.520 4.861 4.340 0.002 0.000 0.289 10 Q C 0.503 176.345 176.000 -0.264 0.000 1.044 10 Q CA 0.865 56.521 55.803 -0.245 0.000 0.920 10 Q CB 0.480 29.000 28.738 -0.363 0.000 1.214 10 Q HN 0.587 nan 8.270 nan 0.000 0.392 11 Q N 1.266 120.796 119.800 -0.451 0.000 2.433 11 Q HA 0.388 4.729 4.340 0.002 0.000 0.279 11 Q C -1.158 174.459 176.000 -0.638 0.000 1.105 11 Q CA -0.675 54.935 55.803 -0.322 0.000 0.815 11 Q CB 1.547 30.223 28.738 -0.103 0.000 1.403 11 Q HN 0.697 nan 8.270 nan 0.000 0.435 12 Y N 0.178 120.492 120.300 0.023 0.000 2.614 12 Y HA 0.185 4.736 4.550 0.002 0.000 0.296 12 Y C 0.384 176.321 175.900 0.062 0.000 0.942 12 Y CA -0.356 57.749 58.100 0.009 0.000 1.111 12 Y CB 0.617 38.981 38.460 -0.160 0.000 1.182 12 Y HN 0.457 nan 8.280 nan 0.000 0.624 13 K N -1.769 118.732 120.400 0.170 0.000 2.399 13 K HA 0.271 4.592 4.320 0.002 0.000 0.204 13 K C -0.556 176.133 176.600 0.148 0.000 1.023 13 K CA 0.128 56.502 56.287 0.146 0.000 1.127 13 K CB 0.490 33.060 32.500 0.117 0.000 0.856 13 K HN 0.053 nan 8.250 nan 0.000 0.514 14 D N 1.416 121.930 120.400 0.190 0.000 2.535 14 D HA 0.150 4.792 4.640 0.002 0.000 0.229 14 D C 0.729 177.022 176.300 -0.011 0.000 1.238 14 D CA 0.474 54.579 54.000 0.175 0.000 0.824 14 D CB 1.061 42.086 40.800 0.374 0.000 1.045 14 D HN 0.415 nan 8.370 nan 0.000 0.500 15 G N 1.530 110.367 108.800 0.062 0.000 2.645 15 G HA2 -0.288 3.673 3.960 0.002 0.000 0.246 15 G HA3 -0.288 3.673 3.960 0.002 0.000 0.246 15 G C -0.167 174.663 174.900 -0.117 0.000 1.322 15 G CA -0.530 44.558 45.100 -0.020 0.000 0.898 15 G HN 0.274 nan 8.290 nan 0.000 0.573 16 K N -0.459 119.757 120.400 -0.306 0.000 2.159 16 K HA 0.646 4.967 4.320 0.002 0.000 0.266 16 K C -0.896 175.386 176.600 -0.530 0.000 0.975 16 K CA -0.604 55.388 56.287 -0.492 0.000 0.865 16 K CB 0.468 32.706 32.500 -0.437 0.000 1.087 16 K HN 0.290 nan 8.250 nan 0.000 0.446 17 F N 0.994 120.811 119.950 -0.222 0.000 2.469 17 F HA 0.234 4.762 4.527 0.002 0.000 0.332 17 F C 1.174 176.891 175.800 -0.138 0.000 1.103 17 F CA -0.623 57.299 58.000 -0.130 0.000 0.979 17 F CB 2.212 41.147 39.000 -0.108 0.000 1.137 17 F HN 0.613 nan 8.300 nan 0.000 0.463 18 T N -1.958 112.636 114.554 0.068 0.000 3.111 18 T HA 0.292 4.643 4.350 0.002 0.000 0.284 18 T C -0.010 174.705 174.700 0.024 0.000 0.983 18 T CA -0.261 61.847 62.100 0.012 0.000 0.900 18 T CB 0.048 68.905 68.868 -0.018 0.000 1.132 18 T HN 0.367 nan 8.240 nan 0.000 0.531 19 Q N 0.973 120.809 119.800 0.060 0.000 2.375 19 Q HA 0.411 4.752 4.340 0.002 0.000 0.271 19 Q C -2.407 173.572 176.000 -0.034 0.000 1.074 19 Q CA -2.334 53.494 55.803 0.043 0.000 0.808 19 Q CB 2.379 31.186 28.738 0.115 0.000 1.327 19 Q HN -0.070 nan 8.270 nan 0.000 0.441 20 P HA -0.095 nan 4.420 nan 0.000 0.216 20 P C -0.468 176.398 177.300 -0.725 0.000 1.150 20 P CA 1.479 64.298 63.100 -0.469 0.000 0.843 20 P CB 0.221 31.627 31.700 -0.490 0.000 0.787 21 F N -1.759 118.237 119.950 0.076 0.000 2.539 21 F HA 0.388 4.916 4.527 0.002 0.000 0.318 21 F C 0.034 176.040 175.800 0.342 0.000 1.135 21 F CA -0.754 57.353 58.000 0.179 0.000 0.915 21 F CB 1.782 40.860 39.000 0.130 0.000 1.176 21 F HN -0.468 nan 8.300 nan 0.000 0.440 22 S N 3.621 119.636 115.700 0.525 0.000 2.552 22 S HA 0.446 4.917 4.470 0.002 0.000 0.314 22 S C -0.908 173.880 174.600 0.313 0.000 1.099 22 S CA -0.561 57.899 58.200 0.434 0.000 1.070 22 S CB 1.464 64.922 63.200 0.430 0.000 0.998 22 S HN 0.563 nan 8.310 nan 0.000 0.474 23 L N 6.097 127.336 121.223 0.027 0.000 2.410 23 L HA 0.443 4.784 4.340 0.002 0.000 0.273 23 L C -0.233 176.534 176.870 -0.172 0.000 1.144 23 L CA 0.054 54.590 54.840 -0.507 0.000 0.863 23 L CB 0.381 41.857 42.059 -0.973 0.000 1.140 23 L HN 0.491 nan 8.230 nan 0.000 0.463 24 V N 2.850 122.697 119.914 -0.111 0.000 2.630 24 V HA 0.410 4.531 4.120 0.002 0.000 0.305 24 V C 1.120 177.159 176.094 -0.092 0.000 1.046 24 V CA -0.438 61.860 62.300 -0.004 0.000 0.934 24 V CB 1.388 33.304 31.823 0.155 0.000 1.003 24 V HN 0.941 nan 8.190 nan 0.000 0.451 25 N N 2.310 120.975 118.700 -0.059 0.000 2.069 25 N HA -0.139 4.602 4.740 0.002 0.000 0.191 25 N C 0.478 175.927 175.510 -0.102 0.000 1.031 25 N CA 1.857 54.859 53.050 -0.079 0.000 0.852 25 N CB 0.207 38.666 38.487 -0.048 0.000 1.018 25 N HN 0.972 nan 8.380 nan 0.000 0.423 26 Q N -0.143 119.603 119.800 -0.090 0.000 2.352 26 Q HA 0.488 4.829 4.340 0.002 0.000 0.270 26 Q C -3.088 172.814 176.000 -0.163 0.000 1.006 26 Q CA -1.762 53.958 55.803 -0.140 0.000 0.880 26 Q CB 1.873 30.547 28.738 -0.107 0.000 1.392 26 Q HN -0.102 nan 8.270 nan 0.000 0.401 27 P HA -0.015 nan 4.420 nan 0.000 0.264 27 P C -0.665 176.450 177.300 -0.309 0.000 1.183 27 P CA 0.181 62.896 63.100 -0.642 0.000 0.763 27 P CB 0.401 31.332 31.700 -1.281 0.000 0.807 28 D N 2.097 122.503 120.400 0.010 0.000 2.688 28 D HA 0.361 5.002 4.640 0.002 0.000 0.228 28 D C -0.812 175.546 176.300 0.096 0.000 1.116 28 D CA 0.003 54.081 54.000 0.130 0.000 1.023 28 D CB -0.912 40.057 40.800 0.281 0.000 1.100 28 D HN 0.324 nan 8.370 nan 0.000 0.487 29 A N 1.443 124.210 122.820 -0.088 0.000 2.437 29 A HA 0.538 4.859 4.320 0.002 0.000 0.293 29 A C -0.557 177.006 177.584 -0.035 0.000 1.038 29 A CA -0.777 51.230 52.037 -0.050 0.000 0.708 29 A CB 1.181 20.071 19.000 -0.183 0.000 1.251 29 A HN 0.307 nan 8.150 nan 0.000 0.409 30 V N 0.902 120.830 119.914 0.023 0.000 2.617 30 V HA 0.959 5.080 4.120 0.002 0.000 0.298 30 V C 0.769 176.885 176.094 0.036 0.000 1.048 30 V CA 0.498 62.815 62.300 0.028 0.000 0.964 30 V CB 0.528 32.375 31.823 0.040 0.000 1.004 30 V HN 2.878 nan 8.190 nan 0.000 0.466 31 G N 2.203 111.023 108.800 0.033 0.000 2.632 31 G HA2 0.370 4.331 3.960 0.002 0.000 0.224 31 G HA3 0.370 4.331 3.960 0.002 0.000 0.224 31 G C -0.085 174.831 174.900 0.025 0.000 1.341 31 G CA 0.036 45.153 45.100 0.027 0.000 0.880 31 G HN 2.345 nan 8.290 nan 0.000 0.566 32 A N 0.059 122.871 122.820 -0.013 0.000 2.354 32 A HA 0.933 5.254 4.320 0.002 0.000 0.321 32 A C -2.418 175.127 177.584 -0.066 0.000 1.125 32 A CA -1.015 50.977 52.037 -0.076 0.000 0.799 32 A CB 1.264 20.166 19.000 -0.163 0.000 1.293 32 A HN 0.720 nan 8.150 nan 0.000 0.452 33 P HA 0.155 nan 4.420 nan 0.000 0.266 33 P C 0.448 177.706 177.300 -0.069 0.000 1.195 33 P CA 0.114 63.176 63.100 -0.063 0.000 0.768 33 P CB 0.246 31.877 31.700 -0.115 0.000 0.838 34 I N -0.652 119.903 120.570 -0.025 0.000 3.883 34 I HA 0.185 4.356 4.170 0.002 0.000 0.326 34 I C 0.658 176.766 176.117 -0.015 0.000 1.283 34 I CA 0.358 61.646 61.300 -0.020 0.000 1.161 34 I CB -0.597 37.405 38.000 0.004 0.000 1.012 34 I HN 0.088 nan 8.210 nan 0.000 0.421 35 N N 1.517 120.210 118.700 -0.011 0.000 2.467 35 N HA 0.328 5.069 4.740 0.002 0.000 0.278 35 N C 1.087 176.619 175.510 0.037 0.000 1.306 35 N CA 0.266 53.325 53.050 0.015 0.000 0.905 35 N CB 0.389 38.896 38.487 0.034 0.000 1.236 35 N HN 0.282 nan 8.380 nan 0.000 0.509 36 A N 0.783 123.600 122.820 -0.005 0.000 1.892 36 A HA -0.032 4.290 4.320 0.002 0.000 0.218 36 A C 2.155 179.785 177.584 0.076 0.000 1.188 36 A CA 1.996 54.041 52.037 0.014 0.000 0.631 36 A CB -1.400 17.559 19.000 -0.069 0.000 0.822 36 A HN 0.450 nan 8.150 nan 0.000 0.447 37 G N -0.338 108.479 108.800 0.029 0.000 2.459 37 G HA2 -0.294 3.667 3.960 0.002 0.000 0.217 37 G HA3 -0.294 3.667 3.960 0.002 0.000 0.217 37 G C 1.197 176.116 174.900 0.031 0.000 1.183 37 G CA 1.294 46.405 45.100 0.019 0.000 0.776 37 G HN 0.466 nan 8.290 nan 0.000 0.552 38 D N -0.141 120.289 120.400 0.050 0.000 2.117 38 D HA -0.103 4.538 4.640 0.002 0.000 0.197 38 D C 1.984 178.330 176.300 0.077 0.000 0.987 38 D CA 0.562 54.596 54.000 0.056 0.000 0.829 38 D CB -0.358 40.480 40.800 0.063 0.000 0.961 38 D HN 0.298 nan 8.370 nan 0.000 0.460 39 F N 1.641 121.575 119.950 -0.027 0.000 2.134 39 F HA -0.134 4.394 4.527 0.002 0.000 0.299 39 F C 2.191 177.957 175.800 -0.057 0.000 1.097 39 F CA 1.469 59.449 58.000 -0.034 0.000 1.264 39 F CB -0.272 38.715 39.000 -0.021 0.000 1.001 39 F HN -0.065 nan 8.300 nan 0.000 0.479 40 A N -0.101 122.693 122.820 -0.044 0.000 1.902 40 A HA -0.255 4.067 4.320 0.002 0.000 0.217 40 A C 2.266 179.723 177.584 -0.212 0.000 1.181 40 A CA 1.851 53.802 52.037 -0.142 0.000 0.623 40 A CB -1.051 17.928 19.000 -0.036 0.000 0.818 40 A HN 0.585 nan 8.150 nan 0.000 0.443 41 E N -0.884 119.225 120.200 -0.153 0.000 2.077 41 E HA -0.286 4.065 4.350 0.002 0.000 0.193 41 E C 2.173 178.646 176.600 -0.211 0.000 0.989 41 E CA 1.462 57.749 56.400 -0.187 0.000 0.800 41 E CB -0.117 29.532 29.700 -0.086 0.000 0.746 41 E HN 0.606 nan 8.360 nan 0.000 0.452 42 Q N 0.438 120.143 119.800 -0.158 0.000 2.084 42 Q HA -0.140 4.202 4.340 0.002 0.000 0.202 42 Q C 1.961 177.791 176.000 -0.282 0.000 0.978 42 Q CA 1.392 57.112 55.803 -0.139 0.000 0.844 42 Q CB -0.113 28.527 28.738 -0.164 0.000 0.898 42 Q HN 0.332 nan 8.270 nan 0.000 0.426 43 I N 0.843 121.114 120.570 -0.499 0.000 2.315 43 I HA -0.216 3.955 4.170 0.002 0.000 0.248 43 I C 2.147 178.094 176.117 -0.283 0.000 1.117 43 I CA 1.289 62.282 61.300 -0.511 0.000 1.404 43 I CB -1.583 36.053 38.000 -0.606 0.000 1.071 43 I HN 0.476 nan 8.210 nan 0.000 0.419 44 N N 0.081 118.606 118.700 -0.293 0.000 2.149 44 N HA -0.231 4.510 4.740 0.002 0.000 0.188 44 N C 1.907 177.254 175.510 -0.271 0.000 1.019 44 N CA 1.013 53.884 53.050 -0.299 0.000 0.857 44 N CB 0.007 38.294 38.487 -0.333 0.000 0.997 44 N HN 0.391 nan 8.380 nan 0.000 0.426 45 H N 0.748 119.723 119.070 -0.158 0.000 2.421 45 H HA -0.030 4.527 4.556 0.002 0.000 0.298 45 H C 2.153 177.413 175.328 -0.112 0.000 1.087 45 H CA 0.866 56.840 56.048 -0.123 0.000 1.330 45 H CB -0.036 29.661 29.762 -0.108 0.000 1.388 45 H HN 0.357 nan 8.280 nan 0.000 0.526 46 I N 0.075 120.642 120.570 -0.006 0.000 2.353 46 I HA -0.178 3.993 4.170 0.002 0.000 0.248 46 I C 2.805 178.914 176.117 -0.013 0.000 1.119 46 I CA 0.672 61.992 61.300 0.032 0.000 1.417 46 I CB -0.190 37.860 38.000 0.083 0.000 1.078 46 I HN 0.066 nan 8.210 nan 0.000 0.421 47 R N 1.181 121.539 120.500 -0.237 0.000 2.096 47 R HA -0.143 4.198 4.340 0.002 0.000 0.235 47 R C 1.852 177.987 176.300 -0.274 0.000 1.127 47 R CA 1.533 57.282 56.100 -0.584 0.000 0.968 47 R CB -0.025 29.767 30.300 -0.847 0.000 0.861 47 R HN 0.389 nan 8.270 nan 0.000 0.440 48 N N -0.696 117.906 118.700 -0.163 0.000 2.368 48 N HA -0.009 4.732 4.740 0.002 0.000 0.176 48 N C 1.311 176.801 175.510 -0.033 0.000 1.021 48 N CA 1.032 54.030 53.050 -0.087 0.000 0.888 48 N CB 0.292 38.740 38.487 -0.066 0.000 0.995 48 N HN 0.079 nan 8.380 nan 0.000 0.437 49 S N -0.932 114.762 115.700 -0.009 0.000 2.492 49 S HA 0.113 4.584 4.470 0.002 0.000 0.218 49 S C 0.825 175.431 174.600 0.010 0.000 1.016 49 S CA -0.159 58.041 58.200 0.001 0.000 0.916 49 S CB 0.608 63.808 63.200 -0.000 0.000 0.791 49 S HN 0.127 nan 8.310 nan 0.000 0.513 50 S N 1.876 117.593 115.700 0.029 0.000 2.486 50 S HA 0.289 4.760 4.470 0.002 0.000 0.144 50 S C -2.344 172.314 174.600 0.097 0.000 1.542 50 S CA -1.283 56.950 58.200 0.055 0.000 1.262 50 S CB 0.558 63.795 63.200 0.062 0.000 1.462 50 S HN 0.015 nan 8.310 nan 0.000 0.381 51 P HA -0.167 nan 4.420 nan 0.000 0.218 51 P C 1.416 178.803 177.300 0.145 0.000 1.146 51 P CA 0.735 63.904 63.100 0.116 0.000 0.813 51 P CB 0.094 31.829 31.700 0.059 0.000 0.778 52 R N -0.390 120.166 120.500 0.095 0.000 2.090 52 R HA -0.069 4.272 4.340 0.002 0.000 0.228 52 R C 2.246 178.591 176.300 0.076 0.000 1.110 52 R CA 0.849 56.992 56.100 0.071 0.000 0.973 52 R CB -0.712 29.614 30.300 0.044 0.000 0.869 52 R HN 0.141 nan 8.270 nan 0.000 0.440 53 L N 0.013 121.297 121.223 0.102 0.000 2.131 53 L HA -0.096 4.245 4.340 0.002 0.000 0.206 53 L C 2.005 178.960 176.870 0.141 0.000 1.087 53 L CA 1.401 56.303 54.840 0.103 0.000 0.767 53 L CB -0.586 41.543 42.059 0.117 0.000 0.917 53 L HN 0.134 nan 8.230 nan 0.000 0.441 54 Y N 0.268 120.623 120.300 0.092 0.000 2.145 54 Y HA -0.099 4.452 4.550 0.002 0.000 0.286 54 Y C 2.256 178.185 175.900 0.049 0.000 1.145 54 Y CA 1.816 59.997 58.100 0.136 0.000 1.148 54 Y CB -0.745 37.784 38.460 0.116 0.000 0.981 54 Y HN 0.185 nan 8.280 nan 0.000 0.507 55 G N -0.670 108.162 108.800 0.053 0.000 2.470 55 G HA2 -0.267 3.694 3.960 0.002 0.000 0.220 55 G HA3 -0.267 3.694 3.960 0.002 0.000 0.220 55 G C 1.274 176.101 174.900 -0.121 0.000 1.121 55 G CA 0.983 46.055 45.100 -0.047 0.000 0.766 55 G HN 0.559 nan 8.290 nan 0.000 0.553 56 N N -0.628 118.005 118.700 -0.112 0.000 2.405 56 N HA 0.028 4.769 4.740 0.002 0.000 0.175 56 N C 1.562 176.941 175.510 -0.218 0.000 1.051 56 N CA 0.327 53.303 53.050 -0.124 0.000 0.899 56 N CB 0.247 38.693 38.487 -0.069 0.000 1.000 56 N HN 0.149 nan 8.380 nan 0.000 0.451 57 Q N -0.476 119.107 119.800 -0.362 0.000 2.164 57 Q HA 0.148 4.489 4.340 0.002 0.000 0.226 57 Q C 1.358 176.785 176.000 -0.955 0.000 0.813 57 Q CA 0.142 55.564 55.803 -0.635 0.000 0.978 57 Q CB 0.733 29.010 28.738 -0.768 0.000 1.149 57 Q HN 0.290 nan 8.270 nan 0.000 0.489 58 S N 1.355 116.591 115.700 -0.772 0.000 2.440 58 S HA -0.233 4.238 4.470 0.002 0.000 0.238 58 S C 1.517 175.917 174.600 -0.334 0.000 1.010 58 S CA 1.526 59.315 58.200 -0.685 0.000 0.972 58 S CB -0.569 62.131 63.200 -0.834 0.000 0.774 58 S HN 0.571 nan 8.310 nan 0.000 0.501 59 N N 1.896 120.427 118.700 -0.282 0.000 2.120 59 N HA -0.085 4.656 4.740 0.002 0.000 0.188 59 N C 1.468 176.921 175.510 -0.096 0.000 1.024 59 N CA 1.257 54.223 53.050 -0.140 0.000 0.852 59 N CB -0.675 37.743 38.487 -0.114 0.000 1.003 59 N HN 0.302 nan 8.380 nan 0.000 0.424 60 V N 0.332 120.141 119.914 -0.175 0.000 2.323 60 V HA -0.200 3.921 4.120 0.002 0.000 0.244 60 V C 1.877 178.045 176.094 0.123 0.000 1.041 60 V CA 1.370 63.637 62.300 -0.055 0.000 1.025 60 V CB -1.017 30.748 31.823 -0.097 0.000 0.656 60 V HN 0.356 nan 8.190 nan 0.000 0.451 61 Y N 0.879 121.228 120.300 0.081 0.000 2.165 61 Y HA -0.265 4.286 4.550 0.002 0.000 0.286 61 Y C 2.569 178.562 175.900 0.155 0.000 1.155 61 Y CA 1.694 59.888 58.100 0.156 0.000 1.164 61 Y CB -0.555 37.946 38.460 0.067 0.000 0.978 61 Y HN 0.351 nan 8.280 nan 0.000 0.513 62 N N 0.162 118.994 118.700 0.221 0.000 2.084 62 N HA -0.179 4.563 4.740 0.002 0.000 0.190 62 N C 2.072 177.669 175.510 0.144 0.000 1.030 62 N CA 0.741 53.886 53.050 0.159 0.000 0.849 62 N CB -0.281 38.262 38.487 0.093 0.000 1.012 62 N HN 0.294 nan 8.380 nan 0.000 0.423 63 A N 0.936 123.837 122.820 0.135 0.000 1.883 63 A HA -0.117 4.205 4.320 0.002 0.000 0.217 63 A C 2.428 180.107 177.584 0.158 0.000 1.186 63 A CA 1.281 53.403 52.037 0.140 0.000 0.624 63 A CB -0.895 18.180 19.000 0.125 0.000 0.822 63 A HN 0.106 nan 8.150 nan 0.000 0.444 64 V N 0.021 120.074 119.914 0.232 0.000 2.343 64 V HA -0.273 3.848 4.120 0.002 0.000 0.247 64 V C 2.764 179.028 176.094 0.284 0.000 1.051 64 V CA 2.085 64.593 62.300 0.348 0.000 1.036 64 V CB -0.759 31.282 31.823 0.362 0.000 0.654 64 V HN 0.548 nan 8.190 nan 0.000 0.451 65 Q N -0.335 119.612 119.800 0.244 0.000 2.084 65 Q HA -0.249 4.092 4.340 0.002 0.000 0.202 65 Q C 2.288 178.283 176.000 -0.008 0.000 0.978 65 Q CA 1.966 57.854 55.803 0.142 0.000 0.844 65 Q CB -0.272 28.561 28.738 0.158 0.000 0.898 65 Q HN 0.750 nan 8.270 nan 0.000 0.426 66 E N 0.010 120.185 120.200 -0.042 0.000 2.077 66 E HA -0.177 4.174 4.350 0.002 0.000 0.193 66 E C 1.610 177.896 176.600 -0.523 0.000 0.989 66 E CA 1.302 57.589 56.400 -0.187 0.000 0.800 66 E CB -0.445 29.192 29.700 -0.105 0.000 0.746 66 E HN 0.401 nan 8.360 nan 0.000 0.452 67 W N 0.873 121.653 121.300 -0.867 0.000 2.355 67 W HA -0.142 4.519 4.660 0.002 0.000 0.309 67 W C 1.590 177.847 176.519 -0.437 0.000 1.206 67 W CA 1.738 58.452 57.345 -1.052 0.000 1.284 67 W CB -0.628 28.522 29.460 -0.517 0.000 1.145 67 W HN 0.142 nan 8.180 nan 0.000 0.502 68 L N 0.516 121.399 121.223 -0.567 0.000 2.017 68 L HA -0.187 4.154 4.340 0.002 0.000 0.208 68 L C 2.890 179.537 176.870 -0.372 0.000 1.073 68 L CA 2.007 56.472 54.840 -0.625 0.000 0.745 68 L CB -0.986 40.835 42.059 -0.397 0.000 0.894 68 L HN -0.017 nan 8.230 nan 0.000 0.432 69 R N 0.352 120.707 120.500 -0.241 0.000 2.115 69 R HA -0.129 4.212 4.340 0.002 0.000 0.230 69 R C 2.101 178.324 176.300 -0.128 0.000 1.111 69 R CA 1.212 57.224 56.100 -0.147 0.000 0.976 69 R CB -0.143 30.103 30.300 -0.089 0.000 0.870 69 R HN 0.339 nan 8.270 nan 0.000 0.445 70 A N -0.972 121.754 122.820 -0.158 0.000 2.206 70 A HA 0.162 4.483 4.320 0.002 0.000 0.211 70 A C 1.436 179.001 177.584 -0.032 0.000 1.158 70 A CA 1.190 53.206 52.037 -0.034 0.000 0.761 70 A CB 0.052 19.111 19.000 0.097 0.000 0.801 70 A HN 0.604 nan 8.150 nan 0.000 0.473 71 G N -3.245 105.463 108.800 -0.153 0.000 3.505 71 G HA2 0.292 4.253 3.960 0.002 0.000 0.210 71 G HA3 0.292 4.253 3.960 0.002 0.000 0.210 71 G C 1.303 176.026 174.900 -0.295 0.000 1.047 71 G CA 0.707 45.722 45.100 -0.142 0.000 0.884 71 G HN 1.835 nan 8.290 nan 0.000 0.434 72 G N 0.259 108.700 108.800 -0.598 0.000 2.153 72 G HA2 -0.271 3.690 3.960 0.002 0.000 0.252 72 G HA3 -0.271 3.690 3.960 0.002 0.000 0.252 72 G C -0.049 174.567 174.900 -0.474 0.000 0.994 72 G CA 0.949 45.361 45.100 -1.145 0.000 0.698 72 G HN 0.927 nan 8.290 nan 0.000 0.521 73 D N 0.801 121.215 120.400 0.023 0.000 2.343 73 D HA 0.321 4.962 4.640 0.002 0.000 0.255 73 D C 2.107 178.698 176.300 0.486 0.000 1.187 73 D CA 0.582 54.710 54.000 0.214 0.000 0.875 73 D CB 0.794 41.675 40.800 0.136 0.000 1.136 73 D HN 0.281 nan 8.370 nan 0.000 0.469 74 T N 1.982 116.750 114.554 0.356 0.000 2.869 74 T HA -0.203 4.148 4.350 0.002 0.000 0.270 74 T C 1.623 176.346 174.700 0.038 0.000 1.082 74 T CA 0.950 63.159 62.100 0.181 0.000 1.123 74 T CB -0.027 68.831 68.868 -0.017 0.000 0.856 74 T HN 0.405 nan 8.240 nan 0.000 0.499 75 R N 1.057 121.606 120.500 0.081 0.000 2.276 75 R HA 0.172 4.513 4.340 0.002 0.000 0.203 75 R C 1.104 177.432 176.300 0.047 0.000 1.017 75 R CA 0.667 56.785 56.100 0.030 0.000 1.010 75 R CB 0.020 30.340 30.300 0.034 0.000 0.900 75 R HN 0.417 nan 8.270 nan 0.000 0.469 76 N N -0.081 118.712 118.700 0.154 0.000 2.234 76 N HA 0.093 4.834 4.740 0.002 0.000 0.227 76 N C 0.822 176.440 175.510 0.179 0.000 1.151 76 N CA 0.159 53.321 53.050 0.186 0.000 0.865 76 N CB 0.562 39.241 38.487 0.319 0.000 1.066 76 N HN 0.191 nan 8.380 nan 0.000 0.515 77 M N -0.158 119.387 119.600 -0.091 0.000 2.254 77 M HA -0.000 4.481 4.480 0.002 0.000 0.265 77 M C 2.225 178.425 176.300 -0.168 0.000 1.066 77 M CA 1.059 56.136 55.300 -0.371 0.000 1.123 77 M CB -0.045 32.116 32.600 -0.732 0.000 1.388 77 M HN 0.034 nan 8.290 nan 0.000 0.425 78 R N 1.488 121.891 120.500 -0.161 0.000 2.091 78 R HA -0.219 4.122 4.340 0.002 0.000 0.238 78 R C 2.256 178.451 176.300 -0.174 0.000 1.136 78 R CA 2.092 58.103 56.100 -0.148 0.000 0.959 78 R CB -0.329 29.892 30.300 -0.131 0.000 0.856 78 R HN 0.593 nan 8.270 nan 0.000 0.437 79 Q N -0.840 118.786 119.800 -0.289 0.000 2.439 79 Q HA -0.148 4.193 4.340 0.002 0.000 0.211 79 Q C 0.655 176.304 176.000 -0.586 0.000 0.978 79 Q CA 1.237 56.761 55.803 -0.465 0.000 0.897 79 Q CB -0.031 28.352 28.738 -0.591 0.000 0.956 79 Q HN 0.453 nan 8.270 nan 0.000 0.483 80 F N 0.011 119.949 119.950 -0.021 0.000 2.664 80 F HA 0.414 4.942 4.527 0.002 0.000 0.303 80 F C 1.329 177.116 175.800 -0.022 0.000 1.092 80 F CA 0.055 58.058 58.000 0.005 0.000 1.305 80 F CB 0.998 40.032 39.000 0.057 0.000 1.054 80 F HN 0.202 nan 8.300 nan 0.000 0.565 81 G N 1.646 110.470 108.800 0.039 0.000 2.160 81 G HA2 -0.319 3.642 3.960 0.002 0.000 0.251 81 G HA3 -0.319 3.642 3.960 0.002 0.000 0.251 81 G C 0.060 174.964 174.900 0.006 0.000 1.008 81 G CA -0.183 44.925 45.100 0.014 0.000 0.724 81 G HN 0.347 nan 8.290 nan 0.000 0.514 82 I N 1.131 121.684 120.570 -0.028 0.000 2.325 82 I HA 0.317 4.488 4.170 0.002 0.000 0.291 82 I C -0.384 175.661 176.117 -0.120 0.000 1.019 82 I CA -0.587 60.665 61.300 -0.080 0.000 1.302 82 I CB 1.027 38.908 38.000 -0.198 0.000 1.401 82 I HN -0.071 nan 8.210 nan 0.000 0.485 83 D N 5.730 126.096 120.400 -0.057 0.000 2.168 83 D HA 0.525 5.166 4.640 0.002 0.000 0.246 83 D C -0.456 175.787 176.300 -0.095 0.000 1.050 83 D CA -0.214 53.715 54.000 -0.119 0.000 0.857 83 D CB 2.213 42.984 40.800 -0.048 0.000 1.169 83 D HN 0.536 nan 8.370 nan 0.000 0.453 84 A N 2.727 125.423 122.820 -0.207 0.000 2.271 84 A HA 0.486 4.807 4.320 0.002 0.000 0.317 84 A C -1.231 176.345 177.584 -0.015 0.000 1.245 84 A CA -0.727 51.291 52.037 -0.031 0.000 0.857 84 A CB 0.353 19.273 19.000 -0.134 0.000 1.175 84 A HN 0.510 nan 8.150 nan 0.000 0.512 85 W N 1.970 123.416 121.300 0.243 0.000 2.299 85 W HA 0.463 5.125 4.660 0.002 0.000 0.319 85 W C 0.525 177.230 176.519 0.310 0.000 1.008 85 W CA -0.262 57.236 57.345 0.256 0.000 1.384 85 W CB 1.015 30.558 29.460 0.138 0.000 1.220 85 W HN 0.768 nan 8.180 nan 0.000 0.402 86 Q N 3.307 123.355 119.800 0.413 0.000 2.313 86 Q HA 0.265 4.606 4.340 0.002 0.000 0.266 86 Q C 0.072 176.003 176.000 -0.115 0.000 0.989 86 Q CA 0.077 55.846 55.803 -0.057 0.000 0.890 86 Q CB 0.680 29.316 28.738 -0.170 0.000 1.200 86 Q HN 0.442 nan 8.270 nan 0.000 0.396 87 M N 3.266 122.703 119.600 -0.272 0.000 2.235 87 M HA 0.026 4.507 4.480 0.002 0.000 0.351 87 M C 1.263 177.203 176.300 -0.599 0.000 1.178 87 M CA 0.087 55.196 55.300 -0.318 0.000 1.143 87 M CB 1.012 33.509 32.600 -0.171 0.000 1.530 87 M HN 0.750 nan 8.290 nan 0.000 0.461 88 E N 2.037 121.921 120.200 -0.526 0.000 2.153 88 E HA 0.100 4.451 4.350 0.002 0.000 0.194 88 E C 0.768 177.151 176.600 -0.361 0.000 0.988 88 E CA 0.568 56.679 56.400 -0.482 0.000 0.811 88 E CB -0.079 29.488 29.700 -0.220 0.000 0.746 88 E HN 0.910 nan 8.360 nan 0.000 0.466 89 G N 0.535 109.152 108.800 -0.304 0.000 2.757 89 G HA2 -0.122 3.840 3.960 0.002 0.000 0.638 89 G HA3 -0.122 3.840 3.960 0.002 0.000 0.638 89 G C 0.529 175.353 174.900 -0.127 0.000 1.344 89 G CA 0.093 45.074 45.100 -0.198 0.000 0.855 89 G HN 0.569 nan 8.290 nan 0.000 0.537 90 A N -0.733 122.052 122.820 -0.059 0.000 2.016 90 A HA 0.248 4.569 4.320 0.002 0.000 0.217 90 A C 1.834 179.408 177.584 -0.017 0.000 1.162 90 A CA 2.243 54.262 52.037 -0.031 0.000 0.662 90 A CB -0.235 18.789 19.000 0.039 0.000 0.812 90 A HN 1.388 nan 8.150 nan 0.000 0.450 91 D N -1.969 118.431 120.400 0.001 0.000 2.363 91 D HA 0.054 4.695 4.640 0.002 0.000 0.214 91 D C 0.189 176.566 176.300 0.128 0.000 1.093 91 D CA 0.090 54.139 54.000 0.082 0.000 0.837 91 D CB -1.209 39.665 40.800 0.124 0.000 0.948 91 D HN 0.466 nan 8.370 nan 0.000 0.507 92 N N -1.190 117.522 118.700 0.020 0.000 2.741 92 N HA -0.263 4.478 4.740 0.002 0.000 0.251 92 N C -0.773 174.707 175.510 -0.050 0.000 1.112 92 N CA 0.565 53.590 53.050 -0.041 0.000 0.750 92 N CB -1.305 37.116 38.487 -0.110 0.000 1.119 92 N HN 0.284 nan 8.380 nan 0.000 0.561 93 Y N -0.762 119.635 120.300 0.162 0.000 2.682 93 Y HA 0.373 4.923 4.550 0.001 0.000 0.251 93 Y C 1.491 177.502 175.900 0.185 0.000 1.172 93 Y CA 0.389 58.646 58.100 0.261 0.000 1.186 93 Y CB 0.988 39.583 38.460 0.225 0.000 1.216 93 Y HN 0.178 nan 8.280 nan 0.000 0.540 94 G N 0.407 109.218 108.800 0.019 0.000 2.159 94 G HA2 -0.282 3.679 3.960 0.002 0.000 0.256 94 G HA3 -0.282 3.679 3.960 0.002 0.000 0.256 94 G C -0.160 174.602 174.900 -0.229 0.000 0.977 94 G CA -0.161 44.731 45.100 -0.346 0.000 0.652 94 G HN 0.279 nan 8.290 nan 0.000 0.531 95 N N 0.815 119.436 118.700 -0.132 0.000 2.469 95 N HA 0.408 5.149 4.740 0.002 0.000 0.239 95 N C 0.190 175.710 175.510 0.016 0.000 1.053 95 N CA -0.010 52.987 53.050 -0.088 0.000 0.937 95 N CB 1.728 40.089 38.487 -0.210 0.000 1.163 95 N HN 0.140 nan 8.380 nan 0.000 0.509 96 V N 1.920 121.787 119.914 -0.078 0.000 2.546 96 V HA 0.126 4.247 4.120 0.002 0.000 0.284 96 V C 0.764 176.656 176.094 -0.337 0.000 1.050 96 V CA -0.626 61.539 62.300 -0.226 0.000 0.981 96 V CB 1.630 33.230 31.823 -0.370 0.000 0.990 96 V HN 0.502 nan 8.190 nan 0.000 0.474 97 Q N 3.366 122.948 119.800 -0.363 0.000 2.288 97 Q HA 0.352 4.693 4.340 0.002 0.000 0.258 97 Q C -1.520 174.274 176.000 -0.343 0.000 0.957 97 Q CA -0.038 55.416 55.803 -0.581 0.000 0.919 97 Q CB 0.519 28.941 28.738 -0.527 0.000 1.185 97 Q HN 0.669 nan 8.270 nan 0.000 0.408 98 F N 2.629 122.550 119.950 -0.048 0.000 2.427 98 F HA 0.312 4.841 4.527 0.002 0.000 0.348 98 F C 0.449 176.373 175.800 0.206 0.000 1.125 98 F CA -0.710 57.388 58.000 0.164 0.000 0.989 98 F CB 1.884 40.995 39.000 0.184 0.000 1.165 98 F HN 0.490 nan 8.300 nan 0.000 0.442 99 T N 0.067 114.903 114.554 0.470 0.000 2.870 99 T HA 0.888 5.239 4.350 0.002 0.000 0.277 99 T C -0.035 174.815 174.700 0.251 0.000 1.000 99 T CA -1.046 61.286 62.100 0.387 0.000 0.982 99 T CB 1.914 71.037 68.868 0.426 0.000 1.249 99 T HN 0.641 nan 8.240 nan 0.000 0.589 100 G N -0.553 108.396 108.800 0.248 0.000 2.574 100 G HA2 0.703 4.665 3.960 0.002 0.000 0.299 100 G HA3 0.703 4.665 3.960 0.002 0.000 0.299 100 G C -1.848 173.239 174.900 0.312 0.000 1.298 100 G CA -1.152 44.045 45.100 0.162 0.000 0.952 100 G HN 1.062 nan 8.290 nan 0.000 0.477 101 Y N -0.597 119.755 120.300 0.087 0.000 2.624 101 Y HA 0.775 5.327 4.550 0.002 0.000 0.334 101 Y C -1.299 174.707 175.900 0.176 0.000 1.155 101 Y CA -1.776 56.429 58.100 0.176 0.000 1.046 101 Y CB 1.436 39.988 38.460 0.154 0.000 1.316 101 Y HN 1.054 nan 8.280 nan 0.000 0.457 102 Y N -1.344 118.852 120.300 -0.172 0.000 2.764 102 Y HA 0.752 5.303 4.550 0.002 0.000 0.331 102 Y C -1.678 174.190 175.900 -0.053 0.000 1.280 102 Y CA -1.452 56.430 58.100 -0.364 0.000 1.065 102 Y CB 1.539 39.795 38.460 -0.339 0.000 1.319 102 Y HN 0.634 nan 8.280 nan 0.000 0.453 103 T N 4.547 118.959 114.554 -0.237 0.000 2.781 103 T HA 0.356 4.707 4.350 0.002 0.000 0.305 103 T C -2.758 171.730 174.700 -0.353 0.000 1.001 103 T CA -1.372 60.589 62.100 -0.233 0.000 0.950 103 T CB 0.677 69.523 68.868 -0.036 0.000 0.955 103 T HN 0.331 nan 8.240 nan 0.000 0.471 104 P HA 0.258 nan 4.420 nan 0.000 0.269 104 P C -0.583 176.715 177.300 -0.003 0.000 1.209 104 P CA -0.309 62.643 63.100 -0.247 0.000 0.776 104 P CB 0.828 32.383 31.700 -0.241 0.000 0.876 105 V N 4.003 123.961 119.914 0.073 0.000 2.769 105 V HA 0.365 4.486 4.120 0.002 0.000 0.312 105 V C 0.317 176.455 176.094 0.073 0.000 1.061 105 V CA -1.026 61.334 62.300 0.100 0.000 0.931 105 V CB 2.033 33.912 31.823 0.093 0.000 1.010 105 V HN 0.378 nan 8.190 nan 0.000 0.433 106 I N 4.287 124.890 120.570 0.054 0.000 2.312 106 I HA 0.265 4.436 4.170 0.002 0.000 0.291 106 I C 0.002 176.123 176.117 0.007 0.000 1.031 106 I CA -0.414 60.894 61.300 0.013 0.000 1.293 106 I CB 1.122 39.094 38.000 -0.048 0.000 1.403 106 I HN 0.519 nan 8.210 nan 0.000 0.484 107 Q N 5.479 125.326 119.800 0.079 0.000 2.304 107 Q HA 0.587 4.928 4.340 0.002 0.000 0.260 107 Q C -0.405 175.735 176.000 0.232 0.000 0.965 107 Q CA -0.099 55.800 55.803 0.160 0.000 0.898 107 Q CB 1.894 30.806 28.738 0.289 0.000 1.196 107 Q HN 0.769 nan 8.270 nan 0.000 0.402 108 A N 3.230 126.047 122.820 -0.005 0.000 2.593 108 A HA 0.860 5.181 4.320 0.002 0.000 0.290 108 A C -0.865 176.544 177.584 -0.291 0.000 1.126 108 A CA -0.753 51.228 52.037 -0.093 0.000 0.695 108 A CB 1.757 20.549 19.000 -0.346 0.000 1.290 108 A HN 0.546 nan 8.150 nan 0.000 0.414 109 R N -0.910 119.502 120.500 -0.147 0.000 2.888 109 R HA 0.447 4.788 4.340 0.002 0.000 0.264 109 R C -0.174 176.224 176.300 0.163 0.000 1.045 109 R CA -0.561 55.473 56.100 -0.110 0.000 0.962 109 R CB 0.770 30.850 30.300 -0.366 0.000 1.210 109 R HN 0.938 nan 8.270 nan 0.000 0.479 110 H N -0.860 118.336 119.070 0.209 0.000 2.525 110 H HA 0.068 4.625 4.556 0.002 0.000 0.275 110 H C 0.288 175.762 175.328 0.244 0.000 0.984 110 H CA 1.024 57.176 56.048 0.173 0.000 1.264 110 H CB 0.560 30.288 29.762 -0.056 0.000 1.432 110 H HN 0.549 nan 8.280 nan 0.000 0.549 111 T N -2.067 112.578 114.554 0.152 0.000 2.906 111 T HA 0.376 4.727 4.350 0.002 0.000 0.295 111 T C -0.244 174.151 174.700 -0.508 0.000 1.075 111 T CA -1.172 60.834 62.100 -0.156 0.000 1.005 111 T CB 2.558 71.377 68.868 -0.081 0.000 1.136 111 T HN 0.051 nan 8.240 nan 0.000 0.498 112 R N 1.961 121.915 120.500 -0.909 0.000 2.484 112 R HA 0.264 4.605 4.340 0.002 0.000 0.293 112 R C -0.112 176.034 176.300 -0.257 0.000 1.023 112 R CA 0.299 55.991 56.100 -0.681 0.000 1.037 112 R CB 0.126 30.098 30.300 -0.547 0.000 0.951 112 R HN 0.873 nan 8.270 nan 0.000 0.418 113 Q N 2.685 122.428 119.800 -0.096 0.000 2.574 113 Q HA 0.308 4.649 4.340 0.002 0.000 0.265 113 Q C -0.116 175.965 176.000 0.135 0.000 0.975 113 Q CA -0.483 55.326 55.803 0.009 0.000 0.923 113 Q CB 1.090 29.834 28.738 0.009 0.000 1.518 113 Q HN 0.683 nan 8.270 nan 0.000 0.401 114 G N 2.722 111.571 108.800 0.082 0.000 2.651 114 G HA2 -0.387 3.574 3.960 0.002 0.000 0.315 114 G HA3 -0.387 3.574 3.960 0.002 0.000 0.315 114 G C 0.538 175.438 174.900 0.001 0.000 1.258 114 G CA 0.760 45.905 45.100 0.076 0.000 1.002 114 G HN 0.752 nan 8.290 nan 0.000 0.551 115 E N 0.503 120.647 120.200 -0.092 0.000 2.358 115 E HA 0.066 4.417 4.350 0.002 0.000 0.195 115 E C 1.024 177.451 176.600 -0.288 0.000 1.010 115 E CA 0.334 56.601 56.400 -0.221 0.000 0.856 115 E CB -0.032 29.468 29.700 -0.333 0.000 0.795 115 E HN 0.409 nan 8.360 nan 0.000 0.504 116 F N 2.036 121.973 119.950 -0.021 0.000 2.651 116 F HA 0.091 4.619 4.527 0.002 0.000 0.347 116 F C 1.430 177.154 175.800 -0.126 0.000 1.284 116 F CA 0.159 58.153 58.000 -0.009 0.000 1.175 116 F CB 0.308 39.328 39.000 0.034 0.000 1.542 116 F HN -0.202 nan 8.300 nan 0.000 0.661 117 Q N 1.456 121.085 119.800 -0.284 0.000 2.118 117 Q HA 0.132 4.473 4.340 0.002 0.000 0.219 117 Q C -0.899 174.790 176.000 -0.518 0.000 0.794 117 Q CA 0.033 55.564 55.803 -0.453 0.000 1.035 117 Q CB 0.639 28.957 28.738 -0.701 0.000 1.177 117 Q HN 0.629 nan 8.270 nan 0.000 0.478 118 Y N 2.582 123.007 120.300 0.207 0.000 2.712 118 Y HA 0.356 4.908 4.550 0.002 0.000 0.328 118 Y C -2.132 173.837 175.900 0.116 0.000 0.995 118 Y CA -2.668 55.519 58.100 0.145 0.000 1.283 118 Y CB 0.832 39.333 38.460 0.070 0.000 1.092 118 Y HN -0.046 nan 8.280 nan 0.000 0.519 119 P HA 0.123 nan 4.420 nan 0.000 0.271 119 P C -0.252 176.987 177.300 -0.101 0.000 1.218 119 P CA 0.239 63.205 63.100 -0.224 0.000 0.780 119 P CB 1.626 33.024 31.700 -0.503 0.000 0.901 120 I N 2.983 123.404 120.570 -0.248 0.000 2.404 120 I HA 0.319 4.491 4.170 0.002 0.000 0.293 120 I C -0.113 175.949 176.117 -0.093 0.000 0.992 120 I CA -0.862 60.414 61.300 -0.040 0.000 1.149 120 I CB 1.023 38.903 38.000 -0.200 0.000 1.315 120 I HN 0.280 nan 8.210 nan 0.000 0.446 121 Y N 4.580 125.101 120.300 0.369 0.000 2.528 121 Y HA 0.566 5.117 4.550 0.002 0.000 0.335 121 Y C 0.375 176.536 175.900 0.436 0.000 1.093 121 Y CA -0.817 57.533 58.100 0.416 0.000 1.134 121 Y CB 1.373 40.204 38.460 0.619 0.000 1.253 121 Y HN 0.501 nan 8.280 nan 0.000 0.478 122 R N 1.025 121.812 120.500 0.479 0.000 2.608 122 R HA 0.572 4.913 4.340 0.002 0.000 0.255 122 R C -0.629 175.737 176.300 0.111 0.000 1.086 122 R CA -0.953 55.336 56.100 0.314 0.000 1.125 122 R CB 0.636 31.090 30.300 0.258 0.000 1.193 122 R HN 0.464 nan 8.270 nan 0.000 0.553 123 M N 2.622 122.178 119.600 -0.072 0.000 2.356 123 M HA 0.131 4.612 4.480 0.002 0.000 0.348 123 M C -1.931 174.029 176.300 -0.566 0.000 1.595 123 M CA -1.292 53.752 55.300 -0.426 0.000 1.095 123 M CB 0.235 32.678 32.600 -0.261 0.000 1.963 123 M HN 0.583 nan 8.290 nan 0.000 0.459 124 P HA 0.515 nan 4.420 nan 0.000 0.281 124 P C -2.765 174.133 177.300 -0.670 0.000 1.281 124 P CA -1.449 60.949 63.100 -1.170 0.000 0.811 124 P CB -0.401 30.601 31.700 -1.164 0.000 1.154 125 P HA 0.142 nan 4.420 nan 0.000 0.273 125 P C 1.001 178.168 177.300 -0.223 0.000 1.250 125 P CA -0.161 62.788 63.100 -0.251 0.000 0.793 125 P CB 0.600 32.220 31.700 -0.134 0.000 1.011 126 K N 0.293 120.607 120.400 -0.143 0.000 2.052 126 K HA -0.254 4.067 4.320 0.002 0.000 0.215 126 K C 2.158 178.701 176.600 -0.095 0.000 1.053 126 K CA 1.783 58.006 56.287 -0.107 0.000 0.934 126 K CB -0.266 32.191 32.500 -0.071 0.000 0.717 126 K HN 0.396 nan 8.250 nan 0.000 0.450 127 R N 0.565 121.016 120.500 -0.081 0.000 2.103 127 R HA -0.152 4.189 4.340 0.002 0.000 0.242 127 R C 2.278 178.534 176.300 -0.073 0.000 1.142 127 R CA 1.989 58.053 56.100 -0.061 0.000 0.960 127 R CB -0.625 29.650 30.300 -0.043 0.000 0.858 127 R HN 0.363 nan 8.270 nan 0.000 0.439 128 G N 0.147 108.874 108.800 -0.122 0.000 2.443 128 G HA2 -0.238 3.723 3.960 0.002 0.000 0.219 128 G HA3 -0.238 3.723 3.960 0.002 0.000 0.219 128 G C 1.518 176.340 174.900 -0.130 0.000 1.131 128 G CA 0.308 45.317 45.100 -0.152 0.000 0.775 128 G HN 0.306 nan 8.290 nan 0.000 0.547 129 R N -0.773 119.651 120.500 -0.128 0.000 2.280 129 R HA 0.144 4.485 4.340 0.002 0.000 0.207 129 R C 2.026 178.368 176.300 0.070 0.000 1.043 129 R CA 0.077 56.175 56.100 -0.004 0.000 1.006 129 R CB -0.147 30.132 30.300 -0.034 0.000 0.885 129 R HN 0.215 nan 8.270 nan 0.000 0.467 130 L N 0.015 121.250 121.223 0.020 0.000 2.156 130 L HA 0.011 4.352 4.340 0.002 0.000 0.208 130 L C 0.450 177.406 176.870 0.143 0.000 1.095 130 L CA 1.250 56.115 54.840 0.041 0.000 0.770 130 L CB -0.654 41.408 42.059 0.004 0.000 0.914 130 L HN -0.055 nan 8.230 nan 0.000 0.439 131 S N 0.016 115.760 115.700 0.074 0.000 2.549 131 S HA 0.172 4.643 4.470 0.002 0.000 0.286 131 S C 0.787 175.361 174.600 -0.043 0.000 1.314 131 S CA -0.266 57.946 58.200 0.020 0.000 1.062 131 S CB 0.476 63.626 63.200 -0.082 0.000 0.865 131 S HN 0.450 nan 8.310 nan 0.000 0.498 132 S N 2.650 118.203 115.700 -0.246 0.000 2.634 132 S HA 0.282 4.753 4.470 0.002 0.000 0.261 132 S C 1.199 175.559 174.600 -0.400 0.000 1.271 132 S CA -0.785 57.062 58.200 -0.588 0.000 0.985 132 S CB 0.608 63.398 63.200 -0.683 0.000 0.968 132 S HN 0.788 nan 8.310 nan 0.000 0.568 133 R N 0.454 120.725 120.500 -0.382 0.000 2.080 133 R HA -0.130 4.212 4.340 0.002 0.000 0.236 133 R C 2.419 178.346 176.300 -0.622 0.000 1.137 133 R CA 1.656 57.477 56.100 -0.465 0.000 0.943 133 R CB -1.272 28.832 30.300 -0.327 0.000 0.846 133 R HN 0.832 nan 8.270 nan 0.000 0.431 134 A N 0.973 123.558 122.820 -0.392 0.000 1.917 134 A HA -0.245 4.076 4.320 0.002 0.000 0.219 134 A C 1.957 179.473 177.584 -0.113 0.000 1.182 134 A CA 2.019 53.943 52.037 -0.188 0.000 0.633 134 A CB -0.569 18.377 19.000 -0.090 0.000 0.819 134 A HN 0.613 nan 8.150 nan 0.000 0.448 135 E N -0.628 119.472 120.200 -0.166 0.000 2.106 135 E HA -0.099 4.252 4.350 0.002 0.000 0.192 135 E C 1.853 178.380 176.600 -0.121 0.000 0.984 135 E CA 1.082 57.416 56.400 -0.110 0.000 0.806 135 E CB -0.242 29.392 29.700 -0.110 0.000 0.750 135 E HN 0.719 nan 8.360 nan 0.000 0.458 136 I N 0.285 120.696 120.570 -0.264 0.000 2.252 136 I HA -0.259 3.912 4.170 0.002 0.000 0.245 136 I C 1.938 178.047 176.117 -0.014 0.000 1.102 136 I CA 0.815 61.925 61.300 -0.317 0.000 1.385 136 I CB -0.163 37.343 38.000 -0.823 0.000 1.064 136 I HN 0.123 nan 8.210 nan 0.000 0.414 137 Y N 0.824 121.087 120.300 -0.061 0.000 2.207 137 Y HA -0.180 4.371 4.550 0.002 0.000 0.287 137 Y C 2.539 178.482 175.900 0.072 0.000 1.156 137 Y CA 0.756 58.897 58.100 0.068 0.000 1.182 137 Y CB -1.126 37.382 38.460 0.079 0.000 0.979 137 Y HN 0.147 nan 8.280 nan 0.000 0.521 138 A N -0.793 122.145 122.820 0.196 0.000 2.252 138 A HA 0.387 4.708 4.320 0.002 0.000 0.207 138 A C 1.793 179.436 177.584 0.099 0.000 1.194 138 A CA 0.873 52.985 52.037 0.124 0.000 0.809 138 A CB -1.034 18.014 19.000 0.080 0.000 0.814 138 A HN 0.614 nan 8.150 nan 0.000 0.482 139 G N -2.175 106.692 108.800 0.112 0.000 2.164 139 G HA2 0.045 4.006 3.960 0.002 0.000 0.212 139 G HA3 0.045 4.006 3.960 0.002 0.000 0.212 139 G C 0.885 175.823 174.900 0.064 0.000 1.031 139 G CA 0.566 45.732 45.100 0.109 0.000 0.730 139 G HN 1.260 nan 8.290 nan 0.000 0.501 140 A N -0.838 121.986 122.820 0.008 0.000 1.968 140 A HA 0.504 4.825 4.320 0.002 0.000 0.217 140 A C 1.418 178.992 177.584 -0.015 0.000 1.169 140 A CA 1.111 53.135 52.037 -0.021 0.000 0.638 140 A CB 0.008 18.966 19.000 -0.071 0.000 0.812 140 A HN 0.779 nan 8.150 nan 0.000 0.446 141 L N 0.144 121.343 121.223 -0.040 0.000 2.357 141 L HA 0.315 4.656 4.340 0.002 0.000 0.273 141 L C 0.831 177.819 176.870 0.197 0.000 1.080 141 L CA -0.546 54.303 54.840 0.016 0.000 0.803 141 L CB 1.479 43.407 42.059 -0.218 0.000 1.174 141 L HN 0.245 nan 8.230 nan 0.000 0.443 142 S N 0.419 116.286 115.700 0.278 0.000 2.572 142 S HA -0.009 4.462 4.470 0.002 0.000 0.279 142 S C 0.739 175.484 174.600 0.241 0.000 1.341 142 S CA -0.501 57.828 58.200 0.214 0.000 1.043 142 S CB 0.697 63.973 63.200 0.126 0.000 0.887 142 S HN 0.632 nan 8.310 nan 0.000 0.516 143 D N 2.222 122.710 120.400 0.147 0.000 2.263 143 D HA -0.113 4.529 4.640 0.002 0.000 0.208 143 D C 1.874 178.191 176.300 0.028 0.000 0.971 143 D CA 1.185 55.264 54.000 0.132 0.000 0.867 143 D CB -0.094 40.779 40.800 0.122 0.000 0.929 143 D HN 0.829 nan 8.370 nan 0.000 0.492 144 K N 0.002 120.324 120.400 -0.130 0.000 2.360 144 K HA -0.170 4.151 4.320 0.002 0.000 0.201 144 K C 0.927 177.341 176.600 -0.309 0.000 1.046 144 K CA 1.014 57.130 56.287 -0.285 0.000 0.945 144 K CB -0.404 31.835 32.500 -0.435 0.000 0.750 144 K HN 0.275 nan 8.250 nan 0.000 0.464 145 Y N 1.311 121.695 120.300 0.139 0.000 2.457 145 Y HA 0.312 4.863 4.550 0.002 0.000 0.263 145 Y C 0.589 176.588 175.900 0.165 0.000 1.164 145 Y CA -0.834 57.374 58.100 0.181 0.000 1.274 145 Y CB 0.254 38.849 38.460 0.225 0.000 1.097 145 Y HN -0.105 nan 8.280 nan 0.000 0.523 146 I N 1.358 121.970 120.570 0.070 0.000 2.471 146 I HA -0.044 4.127 4.170 0.002 0.000 0.286 146 I C 0.736 176.774 176.117 -0.131 0.000 1.079 146 I CA 0.281 61.426 61.300 -0.259 0.000 1.398 146 I CB 1.326 39.047 38.000 -0.465 0.000 1.403 146 I HN 0.302 nan 8.210 nan 0.000 0.530 147 L N 6.261 127.396 121.223 -0.146 0.000 2.354 147 L HA 0.349 4.690 4.340 0.002 0.000 0.212 147 L C 0.714 177.578 176.870 -0.011 0.000 1.091 147 L CA 0.282 55.097 54.840 -0.042 0.000 0.828 147 L CB 0.066 42.031 42.059 -0.157 0.000 0.973 147 L HN 0.793 nan 8.230 nan 0.000 0.461 148 A N -1.835 120.876 122.820 -0.182 0.000 2.569 148 A HA 0.530 4.851 4.320 0.002 0.000 0.292 148 A C -2.099 175.335 177.584 -0.250 0.000 1.032 148 A CA -0.526 51.478 52.037 -0.056 0.000 0.669 148 A CB 0.394 19.356 19.000 -0.063 0.000 1.290 148 A HN -0.003 nan 8.150 nan 0.000 0.422 149 Y N 1.577 121.906 120.300 0.048 0.000 2.417 149 Y HA 0.529 5.081 4.550 0.002 0.000 0.336 149 Y C 1.125 177.126 175.900 0.169 0.000 0.961 149 Y CA 0.321 58.467 58.100 0.076 0.000 1.215 149 Y CB 1.824 40.335 38.460 0.084 0.000 1.120 149 Y HN 0.806 nan 8.280 nan 0.000 0.499 150 S N 1.651 117.518 115.700 0.278 0.000 2.652 150 S HA 0.160 4.631 4.470 0.002 0.000 0.270 150 S C 0.735 175.557 174.600 0.371 0.000 1.243 150 S CA -0.721 57.661 58.200 0.303 0.000 0.999 150 S CB 0.775 64.062 63.200 0.145 0.000 0.973 150 S HN 0.765 nan 8.310 nan 0.000 0.544 151 N N 0.747 119.561 118.700 0.191 0.000 2.268 151 N HA 0.130 4.872 4.740 0.002 0.000 0.204 151 N C -0.438 175.114 175.510 0.070 0.000 1.124 151 N CA -0.225 52.780 53.050 -0.076 0.000 0.838 151 N CB 0.210 38.282 38.487 -0.693 0.000 0.994 151 N HN 0.413 nan 8.380 nan 0.000 0.489 152 S N 0.046 115.799 115.700 0.088 0.000 2.689 152 S HA 0.320 4.792 4.470 0.002 0.000 0.274 152 S C 0.138 174.626 174.600 -0.186 0.000 1.176 152 S CA -0.700 57.437 58.200 -0.105 0.000 1.014 152 S CB 0.519 63.692 63.200 -0.045 0.000 1.071 152 S HN 0.020 nan 8.310 nan 0.000 0.478 153 L N 4.929 125.855 121.223 -0.495 0.000 2.056 153 L HA 0.180 4.522 4.340 0.002 0.000 0.207 153 L C 2.242 179.073 176.870 -0.064 0.000 1.078 153 L CA 1.944 56.566 54.840 -0.364 0.000 0.749 153 L CB -0.684 41.020 42.059 -0.591 0.000 0.901 153 L HN 0.881 nan 8.230 nan 0.000 0.433 154 M N -0.561 119.012 119.600 -0.046 0.000 2.117 154 M HA -0.181 4.300 4.480 0.002 0.000 0.262 154 M C 1.717 178.088 176.300 0.117 0.000 1.065 154 M CA 1.649 57.003 55.300 0.091 0.000 1.114 154 M CB -0.671 31.985 32.600 0.093 0.000 1.361 154 M HN 0.205 nan 8.290 nan 0.000 0.408 155 D N -0.113 120.315 120.400 0.047 0.000 2.144 155 D HA -0.144 4.497 4.640 0.002 0.000 0.199 155 D C 1.649 177.960 176.300 0.020 0.000 0.984 155 D CA 1.114 55.133 54.000 0.031 0.000 0.834 155 D CB -0.531 40.277 40.800 0.014 0.000 0.955 155 D HN 0.394 nan 8.370 nan 0.000 0.465 156 N N -0.055 118.670 118.700 0.043 0.000 2.166 156 N HA -0.136 4.605 4.740 0.002 0.000 0.186 156 N C 1.510 177.073 175.510 0.088 0.000 1.019 156 N CA 0.365 53.444 53.050 0.049 0.000 0.856 156 N CB -0.456 38.104 38.487 0.121 0.000 0.993 156 N HN 0.195 nan 8.380 nan 0.000 0.426 157 F N 1.559 121.512 119.950 0.004 0.000 2.163 157 F HA 0.015 4.543 4.527 0.002 0.000 0.297 157 F C 1.909 177.698 175.800 -0.018 0.000 1.094 157 F CA 0.774 58.772 58.000 -0.005 0.000 1.290 157 F CB -0.131 38.878 39.000 0.014 0.000 1.017 157 F HN -0.114 nan 8.300 nan 0.000 0.483 158 I N 0.461 120.932 120.570 -0.166 0.000 2.163 158 I HA -0.345 3.827 4.170 0.002 0.000 0.243 158 I C 2.580 178.554 176.117 -0.238 0.000 1.085 158 I CA 1.802 62.952 61.300 -0.251 0.000 1.347 158 I CB -1.262 36.694 38.000 -0.073 0.000 1.044 158 I HN 0.336 nan 8.210 nan 0.000 0.408 159 M N 0.801 120.314 119.600 -0.145 0.000 2.108 159 M HA -0.261 4.220 4.480 0.002 0.000 0.261 159 M C 1.726 178.030 176.300 0.006 0.000 1.066 159 M CA 1.969 57.199 55.300 -0.118 0.000 1.107 159 M CB -0.237 32.231 32.600 -0.220 0.000 1.356 159 M HN 0.122 nan 8.290 nan 0.000 0.406 160 D N -0.126 120.263 120.400 -0.019 0.000 2.104 160 D HA -0.155 4.487 4.640 0.002 0.000 0.194 160 D C 2.026 178.212 176.300 -0.191 0.000 0.994 160 D CA 1.550 55.532 54.000 -0.030 0.000 0.830 160 D CB -0.469 40.221 40.800 -0.182 0.000 0.959 160 D HN 0.290 nan 8.370 nan 0.000 0.452 161 V N 0.785 120.453 119.914 -0.409 0.000 2.358 161 V HA -0.229 3.892 4.120 0.002 0.000 0.246 161 V C 2.454 178.410 176.094 -0.230 0.000 1.047 161 V CA 1.545 63.604 62.300 -0.400 0.000 1.035 161 V CB -0.534 30.960 31.823 -0.548 0.000 0.658 161 V HN 0.196 nan 8.190 nan 0.000 0.452 162 Q N -0.221 119.480 119.800 -0.164 0.000 2.119 162 Q HA 0.016 4.357 4.340 0.002 0.000 0.201 162 Q C 1.963 177.943 176.000 -0.034 0.000 0.972 162 Q CA 1.342 57.093 55.803 -0.086 0.000 0.847 162 Q CB -0.120 28.584 28.738 -0.056 0.000 0.903 162 Q HN 0.781 nan 8.270 nan 0.000 0.433 163 G N 0.274 109.099 108.800 0.043 0.000 2.195 163 G HA2 -0.247 3.714 3.960 0.002 0.000 0.224 163 G HA3 -0.247 3.714 3.960 0.002 0.000 0.224 163 G C 0.180 175.246 174.900 0.276 0.000 0.990 163 G CA 0.215 45.402 45.100 0.146 0.000 0.639 163 G HN 0.525 nan 8.290 nan 0.000 0.514 164 S N -1.656 114.110 115.700 0.110 0.000 2.643 164 S HA 0.967 5.438 4.470 0.002 0.000 0.270 164 S C -0.268 174.186 174.600 -0.243 0.000 1.166 164 S CA 0.224 58.343 58.200 -0.135 0.000 0.815 164 S CB 1.952 65.012 63.200 -0.232 0.000 1.139 164 S HN 2.140 nan 8.310 nan 0.000 0.472 165 G N -0.510 108.022 108.800 -0.446 0.000 2.466 165 G HA2 0.537 4.498 3.960 0.002 0.000 0.291 165 G HA3 0.537 4.498 3.960 0.002 0.000 0.291 165 G C -2.528 172.217 174.900 -0.257 0.000 1.460 165 G CA -0.743 44.206 45.100 -0.251 0.000 0.791 165 G HN 0.599 nan 8.290 nan 0.000 0.505 166 Y N -0.510 119.864 120.300 0.124 0.000 2.341 166 Y HA 0.708 5.259 4.550 0.002 0.000 0.337 166 Y C 0.266 176.222 175.900 0.093 0.000 1.014 166 Y CA -0.687 57.537 58.100 0.206 0.000 1.111 166 Y CB 1.949 40.549 38.460 0.232 0.000 1.194 166 Y HN 0.352 nan 8.280 nan 0.000 0.462 167 I N 3.128 123.840 120.570 0.238 0.000 2.404 167 I HA 0.218 4.389 4.170 0.002 0.000 0.293 167 I C -0.759 175.326 176.117 -0.055 0.000 0.992 167 I CA -0.478 60.813 61.300 -0.015 0.000 1.149 167 I CB 1.456 39.347 38.000 -0.181 0.000 1.315 167 I HN 0.517 nan 8.210 nan 0.000 0.446 168 D N 5.410 125.734 120.400 -0.127 0.000 2.414 168 D HA 0.246 4.887 4.640 0.002 0.000 0.232 168 D C 0.196 176.400 176.300 -0.160 0.000 1.070 168 D CA -0.281 53.689 54.000 -0.050 0.000 0.839 168 D CB 0.663 41.479 40.800 0.027 0.000 1.079 168 D HN 0.264 nan 8.370 nan 0.000 0.521 169 F N 1.849 121.804 119.950 0.009 0.000 2.811 169 F HA 0.196 4.724 4.527 0.002 0.000 0.301 169 F C 2.301 178.054 175.800 -0.077 0.000 1.151 169 F CA 0.609 58.551 58.000 -0.096 0.000 1.412 169 F CB 0.086 39.006 39.000 -0.133 0.000 1.113 169 F HN 0.674 nan 8.300 nan 0.000 0.579 170 G N 0.585 109.453 108.800 0.113 0.000 2.196 170 G HA2 -0.412 3.549 3.960 0.002 0.000 0.268 170 G HA3 -0.412 3.549 3.960 0.002 0.000 0.268 170 G C 0.793 175.742 174.900 0.081 0.000 0.975 170 G CA 0.769 45.914 45.100 0.074 0.000 0.648 170 G HN 0.475 nan 8.290 nan 0.000 0.538 171 D N 0.004 120.474 120.400 0.117 0.000 2.324 171 D HA 0.378 5.019 4.640 0.002 0.000 0.235 171 D C 1.850 178.193 176.300 0.073 0.000 1.095 171 D CA 0.685 54.740 54.000 0.091 0.000 0.871 171 D CB -0.675 40.189 40.800 0.107 0.000 0.906 171 D HN 1.579 nan 8.370 nan 0.000 0.522 172 G N 0.128 108.971 108.800 0.072 0.000 2.234 172 G HA2 -0.330 3.631 3.960 0.002 0.000 0.260 172 G HA3 -0.330 3.631 3.960 0.002 0.000 0.260 172 G C 0.537 175.468 174.900 0.052 0.000 0.987 172 G CA 0.538 45.668 45.100 0.051 0.000 0.625 172 G HN 0.888 nan 8.290 nan 0.000 0.532 173 S N 1.087 116.834 115.700 0.080 0.000 2.589 173 S HA 0.585 5.056 4.470 0.002 0.000 0.265 173 S C -1.447 173.199 174.600 0.077 0.000 1.342 173 S CA -0.208 58.040 58.200 0.080 0.000 1.005 173 S CB 0.965 64.233 63.200 0.114 0.000 0.909 173 S HN 0.277 nan 8.310 nan 0.000 0.555 174 P HA 0.265 nan 4.420 nan 0.000 0.272 174 P C -0.560 176.793 177.300 0.089 0.000 1.223 174 P CA -0.515 62.591 63.100 0.010 0.000 0.784 174 P CB 0.197 31.874 31.700 -0.038 0.000 0.923 175 L N 2.372 123.639 121.223 0.073 0.000 2.485 175 L HA 0.060 4.401 4.340 0.002 0.000 0.275 175 L C 0.919 177.991 176.870 0.336 0.000 1.207 175 L CA 0.450 55.426 54.840 0.226 0.000 0.855 175 L CB -0.090 42.152 42.059 0.304 0.000 1.114 175 L HN 0.359 nan 8.230 nan 0.000 0.485 176 N N 2.932 121.844 118.700 0.353 0.000 2.419 176 N HA 0.297 5.039 4.740 0.002 0.000 0.277 176 N C -1.018 174.635 175.510 0.238 0.000 1.006 176 N CA -0.331 52.877 53.050 0.264 0.000 0.923 176 N CB 1.896 40.561 38.487 0.297 0.000 1.140 176 N HN 0.346 nan 8.380 nan 0.000 0.488 177 F N 2.468 122.354 119.950 -0.106 0.000 2.404 177 F HA 0.494 5.022 4.527 0.002 0.000 0.339 177 F C -0.968 174.547 175.800 -0.475 0.000 1.105 177 F CA -0.704 57.126 58.000 -0.284 0.000 1.087 177 F CB 0.628 39.433 39.000 -0.325 0.000 1.143 177 F HN 0.305 nan 8.300 nan 0.000 0.491 178 F N 3.636 123.077 119.950 -0.848 0.000 2.529 178 F HA 0.441 4.969 4.527 0.002 0.000 0.320 178 F C -0.118 175.200 175.800 -0.803 0.000 1.118 178 F CA -0.589 57.055 58.000 -0.594 0.000 0.915 178 F CB 2.102 40.865 39.000 -0.395 0.000 1.161 178 F HN 0.466 nan 8.300 nan 0.000 0.445 179 S N 1.922 117.476 115.700 -0.243 0.000 2.689 179 S HA 0.514 4.985 4.470 0.002 0.000 0.306 179 S C -1.001 173.738 174.600 0.233 0.000 1.104 179 S CA -0.778 57.368 58.200 -0.089 0.000 0.973 179 S CB 1.213 64.370 63.200 -0.071 0.000 1.121 179 S HN 0.548 nan 8.310 nan 0.000 0.523 180 Y N 1.190 121.548 120.300 0.097 0.000 2.805 180 Y HA 0.316 4.867 4.550 0.002 0.000 0.331 180 Y C 0.897 176.801 175.900 0.007 0.000 1.241 180 Y CA 0.692 58.793 58.100 0.002 0.000 1.546 180 Y CB 0.251 38.691 38.460 -0.032 0.000 1.248 180 Y HN 0.888 nan 8.280 nan 0.000 0.559 181 A N 3.772 126.192 122.820 -0.667 0.000 2.074 181 A HA 0.659 4.980 4.320 0.002 0.000 0.200 181 A C 0.825 177.991 177.584 -0.696 0.000 1.335 181 A CA 0.698 52.452 52.037 -0.473 0.000 0.922 181 A CB -0.157 18.748 19.000 -0.158 0.000 0.972 181 A HN 1.229 nan 8.150 nan 0.000 0.475 182 G N -1.070 107.097 108.800 -1.054 0.000 2.323 182 G HA2 0.458 4.419 3.960 0.002 0.000 0.291 182 G HA3 0.458 4.419 3.960 0.002 0.000 0.291 182 G C -1.558 173.240 174.900 -0.170 0.000 1.278 182 G CA -0.102 44.666 45.100 -0.553 0.000 0.860 182 G HN 0.341 nan 8.290 nan 0.000 0.504 183 K N -0.551 119.934 120.400 0.142 0.000 2.533 183 K HA 0.481 4.802 4.320 0.002 0.000 0.272 183 K C -0.300 176.465 176.600 0.275 0.000 0.985 183 K CA -0.838 55.545 56.287 0.160 0.000 0.876 183 K CB 1.766 34.365 32.500 0.164 0.000 1.452 183 K HN 0.828 nan 8.250 nan 0.000 0.439 184 N N -0.448 118.376 118.700 0.208 0.000 2.322 184 N HA 0.103 4.844 4.740 0.002 0.000 0.270 184 N C 0.616 176.221 175.510 0.159 0.000 1.286 184 N CA -0.041 53.177 53.050 0.280 0.000 0.948 184 N CB 0.118 38.760 38.487 0.258 0.000 1.164 184 N HN 0.611 nan 8.380 nan 0.000 0.551 185 G N -2.067 106.800 108.800 0.112 0.000 3.262 185 G HA2 0.026 3.987 3.960 0.002 0.000 0.228 185 G HA3 0.026 3.987 3.960 0.002 0.000 0.228 185 G C -0.054 174.745 174.900 -0.168 0.000 1.197 185 G CA -0.159 44.915 45.100 -0.044 0.000 0.819 185 G HN 0.588 nan 8.290 nan 0.000 0.531 186 H N 0.021 119.087 119.070 -0.006 0.000 2.492 186 H HA 0.514 5.071 4.556 0.002 0.000 0.345 186 H C -0.033 175.268 175.328 -0.045 0.000 1.136 186 H CA -0.692 55.343 56.048 -0.023 0.000 1.202 186 H CB 2.050 31.805 29.762 -0.012 0.000 1.524 186 H HN 0.153 nan 8.280 nan 0.000 0.506 187 A N 3.275 126.109 122.820 0.023 0.000 2.462 187 A HA 0.211 4.533 4.320 0.002 0.000 0.243 187 A C -0.240 177.330 177.584 -0.023 0.000 1.076 187 A CA -0.405 51.567 52.037 -0.108 0.000 0.773 187 A CB -0.477 18.450 19.000 -0.122 0.000 1.010 187 A HN 0.680 nan 8.150 nan 0.000 0.493 188 Y N 0.577 120.901 120.300 0.039 0.000 2.299 188 Y HA 0.676 5.227 4.550 0.002 0.000 0.335 188 Y C 0.493 176.409 175.900 0.028 0.000 1.287 188 Y CA -0.971 57.152 58.100 0.039 0.000 1.424 188 Y CB 0.681 39.166 38.460 0.042 0.000 1.326 188 Y HN 0.576 nan 8.280 nan 0.000 0.567 189 R N 0.806 121.476 120.500 0.285 0.000 2.686 189 R HA 0.285 4.626 4.340 0.002 0.000 0.283 189 R C -1.098 175.270 176.300 0.113 0.000 0.978 189 R CA -1.118 55.078 56.100 0.161 0.000 0.897 189 R CB 2.228 32.569 30.300 0.068 0.000 1.192 189 R HN 0.826 nan 8.270 nan 0.000 0.457 190 S N 2.888 118.632 115.700 0.072 0.000 2.465 190 S HA 0.068 4.539 4.470 0.002 0.000 0.280 190 S C 1.627 176.216 174.600 -0.019 0.000 1.232 190 S CA -0.534 57.682 58.200 0.028 0.000 1.066 190 S CB 0.168 63.376 63.200 0.012 0.000 0.929 190 S HN 0.442 nan 8.310 nan 0.000 0.494 191 I N 5.643 126.201 120.570 -0.019 0.000 2.439 191 I HA -0.004 4.168 4.170 0.002 0.000 0.251 191 I C 2.441 178.482 176.117 -0.128 0.000 1.139 191 I CA 1.237 62.457 61.300 -0.134 0.000 1.438 191 I CB -1.746 36.099 38.000 -0.259 0.000 1.085 191 I HN 0.809 nan 8.210 nan 0.000 0.427 192 G N 0.801 109.568 108.800 -0.055 0.000 2.421 192 G HA2 -0.297 3.664 3.960 0.002 0.000 0.216 192 G HA3 -0.297 3.664 3.960 0.002 0.000 0.216 192 G C 1.795 176.643 174.900 -0.086 0.000 1.171 192 G CA 0.773 45.830 45.100 -0.070 0.000 0.775 192 G HN 0.321 nan 8.290 nan 0.000 0.543 193 K N 0.068 120.431 120.400 -0.062 0.000 2.063 193 K HA -0.089 4.233 4.320 0.002 0.000 0.208 193 K C 2.576 179.128 176.600 -0.079 0.000 1.048 193 K CA 1.434 57.688 56.287 -0.055 0.000 0.928 193 K CB -0.237 32.244 32.500 -0.032 0.000 0.713 193 K HN 0.225 nan 8.250 nan 0.000 0.442 194 V N 2.571 122.419 119.914 -0.109 0.000 2.261 194 V HA -0.263 3.858 4.120 0.002 0.000 0.246 194 V C 2.213 178.203 176.094 -0.172 0.000 1.047 194 V CA 2.071 64.290 62.300 -0.134 0.000 1.015 194 V CB -0.570 31.157 31.823 -0.161 0.000 0.642 194 V HN 0.438 nan 8.190 nan 0.000 0.446 195 I N -1.907 118.510 120.570 -0.255 0.000 3.083 195 I HA -0.124 4.047 4.170 0.002 0.000 0.273 195 I C 2.153 178.171 176.117 -0.165 0.000 1.297 195 I CA 1.501 62.615 61.300 -0.310 0.000 1.452 195 I CB -0.585 37.075 38.000 -0.567 0.000 1.078 195 I HN 0.231 nan 8.210 nan 0.000 0.484 196 I N 1.579 122.081 120.570 -0.114 0.000 2.429 196 I HA -0.134 4.037 4.170 0.002 0.000 0.247 196 I C 1.662 177.753 176.117 -0.043 0.000 1.099 196 I CA 1.079 62.342 61.300 -0.062 0.000 1.422 196 I CB -0.125 37.846 38.000 -0.048 0.000 1.112 196 I HN 0.118 nan 8.210 nan 0.000 0.430 197 D N 0.758 121.129 120.400 -0.048 0.000 2.392 197 D HA -0.079 4.563 4.640 0.002 0.000 0.228 197 D C 1.786 178.070 176.300 -0.027 0.000 1.003 197 D CA 0.713 54.693 54.000 -0.032 0.000 0.917 197 D CB -0.092 40.688 40.800 -0.033 0.000 0.890 197 D HN 0.280 nan 8.370 nan 0.000 0.532 198 R N -0.835 119.644 120.500 -0.036 0.000 2.365 198 R HA 0.215 4.557 4.340 0.002 0.000 0.223 198 R C 1.006 177.313 176.300 0.011 0.000 0.899 198 R CA 0.395 56.486 56.100 -0.016 0.000 1.059 198 R CB 0.824 31.103 30.300 -0.036 0.000 1.086 198 R HN 0.069 nan 8.270 nan 0.000 0.522 199 G N 1.572 110.377 108.800 0.007 0.000 2.176 199 G HA2 -0.256 3.705 3.960 0.002 0.000 0.252 199 G HA3 -0.256 3.705 3.960 0.002 0.000 0.252 199 G C 0.548 175.485 174.900 0.062 0.000 1.024 199 G CA 0.358 45.477 45.100 0.030 0.000 0.755 199 G HN 0.308 nan 8.290 nan 0.000 0.507 200 E N -1.267 118.965 120.200 0.054 0.000 2.216 200 E HA 0.199 4.550 4.350 0.002 0.000 0.192 200 E C 0.912 177.591 176.600 0.132 0.000 0.973 200 E CA 1.024 57.506 56.400 0.136 0.000 0.851 200 E CB 0.621 30.385 29.700 0.106 0.000 0.804 200 E HN 0.448 nan 8.360 nan 0.000 0.477 201 V N 1.323 121.262 119.914 0.042 0.000 2.841 201 V HA 0.239 4.360 4.120 0.002 0.000 0.310 201 V C -0.401 175.707 176.094 0.024 0.000 1.090 201 V CA -1.070 61.259 62.300 0.048 0.000 0.930 201 V CB 2.428 34.260 31.823 0.014 0.000 1.014 201 V HN -0.112 nan 8.190 nan 0.000 0.425 202 K N 2.209 122.630 120.400 0.034 0.000 2.298 202 K HA 0.258 4.579 4.320 0.002 0.000 0.280 202 K C 1.173 177.779 176.600 0.010 0.000 1.032 202 K CA -0.035 56.265 56.287 0.021 0.000 0.958 202 K CB 0.665 33.181 32.500 0.026 0.000 0.978 202 K HN 0.620 nan 8.250 nan 0.000 0.472 203 K N 2.013 122.415 120.400 0.003 0.000 2.144 203 K HA -0.282 4.039 4.320 0.002 0.000 0.209 203 K C 0.557 177.157 176.600 -0.000 0.000 1.047 203 K CA 2.207 58.492 56.287 -0.002 0.000 0.927 203 K CB 0.203 32.702 32.500 -0.003 0.000 0.716 203 K HN 0.567 nan 8.250 nan 0.000 0.454 204 E N 0.011 120.214 120.200 0.004 0.000 2.371 204 E HA -0.072 4.279 4.350 0.002 0.000 0.194 204 E C 1.097 177.701 176.600 0.007 0.000 1.012 204 E CA 0.736 57.139 56.400 0.004 0.000 0.860 204 E CB 0.184 29.887 29.700 0.005 0.000 0.811 204 E HN 0.269 nan 8.360 nan 0.000 0.502 205 D N -0.053 120.354 120.400 0.012 0.000 2.354 205 D HA 0.015 4.656 4.640 0.002 0.000 0.209 205 D C 0.235 176.547 176.300 0.019 0.000 1.015 205 D CA 0.055 54.067 54.000 0.019 0.000 0.867 205 D CB 0.086 40.904 40.800 0.030 0.000 0.933 205 D HN 0.164 nan 8.370 nan 0.000 0.520 206 M N 1.755 121.361 119.600 0.010 0.000 2.356 206 M HA 0.007 4.488 4.480 0.002 0.000 0.348 206 M C 0.007 176.310 176.300 0.005 0.000 1.595 206 M CA -0.074 55.228 55.300 0.004 0.000 1.095 206 M CB -0.131 32.462 32.600 -0.011 0.000 1.963 206 M HN -0.093 nan 8.290 nan 0.000 0.459 207 S N 4.487 120.196 115.700 0.014 0.000 2.705 207 S HA 0.543 5.014 4.470 0.002 0.000 0.280 207 S C 0.480 175.092 174.600 0.021 0.000 1.174 207 S CA -0.991 57.216 58.200 0.011 0.000 0.823 207 S CB 0.903 64.112 63.200 0.014 0.000 1.162 207 S HN 0.603 nan 8.310 nan 0.000 0.487 208 M N 0.722 120.329 119.600 0.011 0.000 2.229 208 M HA 0.061 4.543 4.480 0.002 0.000 0.264 208 M C 2.027 178.358 176.300 0.051 0.000 1.063 208 M CA 1.404 56.714 55.300 0.016 0.000 1.114 208 M CB -1.516 31.074 32.600 -0.017 0.000 1.387 208 M HN 0.707 nan 8.290 nan 0.000 0.420 209 Q N -0.310 119.524 119.800 0.055 0.000 2.172 209 Q HA 0.028 4.369 4.340 0.002 0.000 0.200 209 Q C 2.111 178.191 176.000 0.134 0.000 0.964 209 Q CA 1.532 57.388 55.803 0.088 0.000 0.855 209 Q CB -0.221 28.558 28.738 0.069 0.000 0.918 209 Q HN 0.521 nan 8.270 nan 0.000 0.444 210 A N 0.637 123.524 122.820 0.112 0.000 1.898 210 A HA -0.141 4.180 4.320 0.002 0.000 0.216 210 A C 2.104 179.812 177.584 0.207 0.000 1.181 210 A CA 1.069 53.196 52.037 0.150 0.000 0.620 210 A CB -0.581 18.475 19.000 0.093 0.000 0.819 210 A HN 0.337 nan 8.150 nan 0.000 0.442 211 I N -1.051 119.606 120.570 0.144 0.000 2.252 211 I HA -0.232 3.940 4.170 0.002 0.000 0.245 211 I C 2.694 178.947 176.117 0.228 0.000 1.102 211 I CA 1.640 63.030 61.300 0.149 0.000 1.385 211 I CB -0.384 37.687 38.000 0.118 0.000 1.064 211 I HN 0.380 nan 8.210 nan 0.000 0.414 212 R N 0.437 121.053 120.500 0.193 0.000 2.083 212 R HA -0.277 4.064 4.340 0.002 0.000 0.237 212 R C 2.504 178.933 176.300 0.216 0.000 1.137 212 R CA 2.103 58.312 56.100 0.181 0.000 0.951 212 R CB -0.418 29.964 30.300 0.137 0.000 0.851 212 R HN 0.389 nan 8.270 nan 0.000 0.434 213 H N -1.134 118.033 119.070 0.162 0.000 2.389 213 H HA -0.168 4.389 4.556 0.002 0.000 0.299 213 H C 1.656 177.104 175.328 0.200 0.000 1.081 213 H CA 2.185 58.326 56.048 0.156 0.000 1.345 213 H CB -0.437 29.410 29.762 0.142 0.000 1.393 213 H HN 0.403 nan 8.280 nan 0.000 0.520 214 W N 1.016 122.366 121.300 0.083 0.000 2.342 214 W HA -0.105 4.556 4.660 0.001 0.000 0.297 214 W C 2.535 179.062 176.519 0.013 0.000 1.213 214 W CA 2.085 59.450 57.345 0.032 0.000 1.251 214 W CB -0.547 28.893 29.460 -0.033 0.000 1.136 214 W HN 0.283 nan 8.180 nan 0.000 0.526 215 G N -0.486 108.481 108.800 0.279 0.000 2.422 215 G HA2 -0.234 3.728 3.960 0.002 0.000 0.218 215 G HA3 -0.234 3.728 3.960 0.002 0.000 0.218 215 G C 1.257 176.151 174.900 -0.009 0.000 1.140 215 G CA 0.948 46.139 45.100 0.152 0.000 0.775 215 G HN 0.370 nan 8.290 nan 0.000 0.545 216 E N -0.045 120.123 120.200 -0.053 0.000 2.152 216 E HA -0.067 4.285 4.350 0.002 0.000 0.192 216 E C 2.318 178.809 176.600 -0.180 0.000 0.983 216 E CA 1.305 57.639 56.400 -0.109 0.000 0.818 216 E CB 0.051 29.685 29.700 -0.110 0.000 0.758 216 E HN 0.538 nan 8.360 nan 0.000 0.467 217 T N -1.848 112.551 114.554 -0.258 0.000 3.206 217 T HA 0.142 4.493 4.350 0.002 0.000 0.253 217 T C -0.107 174.290 174.700 -0.504 0.000 1.042 217 T CA -0.253 61.645 62.100 -0.336 0.000 0.931 217 T CB -0.044 68.590 68.868 -0.390 0.000 1.029 217 T HN -0.027 nan 8.240 nan 0.000 0.564 218 H N 0.829 119.643 119.070 -0.428 0.000 2.894 218 H HA 0.630 5.187 4.556 0.001 0.000 0.368 218 H C -0.100 175.075 175.328 -0.255 0.000 1.181 218 H CA -0.644 55.135 56.048 -0.448 0.000 1.146 218 H CB 1.750 31.006 29.762 -0.842 0.000 1.839 218 H HN 0.243 nan 8.280 nan 0.000 0.557 219 S N 0.367 116.024 115.700 -0.073 0.000 2.593 219 S HA 0.043 4.514 4.470 0.002 0.000 0.269 219 S C 0.925 175.513 174.600 -0.021 0.000 1.334 219 S CA -0.610 57.563 58.200 -0.045 0.000 1.015 219 S CB 0.909 64.092 63.200 -0.029 0.000 0.912 219 S HN 0.674 nan 8.310 nan 0.000 0.541 220 E N 1.489 121.675 120.200 -0.024 0.000 2.153 220 E HA -0.137 4.214 4.350 0.002 0.000 0.194 220 E C 2.307 178.898 176.600 -0.015 0.000 0.988 220 E CA 1.385 57.757 56.400 -0.048 0.000 0.811 220 E CB -0.783 28.908 29.700 -0.016 0.000 0.746 220 E HN 0.834 nan 8.360 nan 0.000 0.466 221 A N 1.401 124.232 122.820 0.017 0.000 1.902 221 A HA -0.224 4.097 4.320 0.002 0.000 0.217 221 A C 2.048 179.663 177.584 0.053 0.000 1.181 221 A CA 1.626 53.683 52.037 0.033 0.000 0.623 221 A CB -0.416 18.605 19.000 0.035 0.000 0.818 221 A HN 0.188 nan 8.150 nan 0.000 0.443 222 E N -0.655 119.586 120.200 0.068 0.000 2.106 222 E HA -0.081 4.270 4.350 0.002 0.000 0.192 222 E C 1.973 178.687 176.600 0.191 0.000 0.984 222 E CA 1.077 57.557 56.400 0.133 0.000 0.806 222 E CB -0.157 29.626 29.700 0.139 0.000 0.750 222 E HN 0.363 nan 8.360 nan 0.000 0.458 223 V N 1.047 121.046 119.914 0.142 0.000 2.358 223 V HA -0.258 3.863 4.120 0.002 0.000 0.246 223 V C 2.404 178.531 176.094 0.055 0.000 1.047 223 V CA 1.883 64.274 62.300 0.152 0.000 1.035 223 V CB -0.420 31.432 31.823 0.049 0.000 0.658 223 V HN 0.206 nan 8.190 nan 0.000 0.452 224 R N -0.093 120.411 120.500 0.008 0.000 2.073 224 R HA -0.205 4.136 4.340 0.002 0.000 0.234 224 R C 2.455 178.810 176.300 0.091 0.000 1.134 224 R CA 1.856 57.964 56.100 0.013 0.000 0.952 224 R CB -0.351 29.928 30.300 -0.035 0.000 0.850 224 R HN 0.502 nan 8.270 nan 0.000 0.433 225 E N 0.800 121.044 120.200 0.073 0.000 2.058 225 E HA -0.228 4.123 4.350 0.002 0.000 0.194 225 E C 1.987 178.603 176.600 0.028 0.000 0.997 225 E CA 1.491 57.928 56.400 0.063 0.000 0.801 225 E CB -0.198 29.542 29.700 0.067 0.000 0.746 225 E HN 0.311 nan 8.360 nan 0.000 0.450 226 L N 0.600 121.829 121.223 0.010 0.000 1.994 226 L HA -0.171 4.170 4.340 0.002 0.000 0.208 226 L C 2.423 179.211 176.870 -0.137 0.000 1.071 226 L CA 1.379 56.161 54.840 -0.096 0.000 0.745 226 L CB -0.814 41.129 42.059 -0.194 0.000 0.892 226 L HN 0.125 nan 8.230 nan 0.000 0.431 227 L N 0.147 121.304 121.223 -0.110 0.000 2.079 227 L HA -0.218 4.123 4.340 0.002 0.000 0.210 227 L C 2.546 179.371 176.870 -0.076 0.000 1.081 227 L CA 1.628 56.371 54.840 -0.161 0.000 0.752 227 L CB -1.168 40.884 42.059 -0.012 0.000 0.896 227 L HN 0.449 nan 8.230 nan 0.000 0.433 228 E N -1.103 119.117 120.200 0.033 0.000 2.401 228 E HA -0.208 4.143 4.350 0.002 0.000 0.199 228 E C 1.834 178.396 176.600 -0.063 0.000 1.023 228 E CA 0.288 56.685 56.400 -0.006 0.000 0.859 228 E CB 0.019 29.755 29.700 0.060 0.000 0.780 228 E HN 0.520 nan 8.360 nan 0.000 0.523 229 Q N 0.444 120.198 119.800 -0.077 0.000 2.436 229 Q HA -0.066 4.275 4.340 0.002 0.000 0.209 229 Q C 0.344 176.302 176.000 -0.071 0.000 0.965 229 Q CA 0.573 56.332 55.803 -0.075 0.000 0.910 229 Q CB -0.178 28.506 28.738 -0.089 0.000 0.980 229 Q HN 0.083 nan 8.270 nan 0.000 0.491 230 N N 1.069 119.715 118.700 -0.090 0.000 2.558 230 N HA 0.116 4.857 4.740 0.002 0.000 0.242 230 N C -2.127 173.356 175.510 -0.045 0.000 0.979 230 N CA -1.956 51.071 53.050 -0.039 0.000 0.931 230 N CB 1.370 39.833 38.487 -0.039 0.000 1.122 230 N HN -0.220 nan 8.380 nan 0.000 0.508 231 P HA -0.025 nan 4.420 nan 0.000 0.233 231 P C 0.262 177.509 177.300 -0.089 0.000 1.167 231 P CA 0.293 63.302 63.100 -0.152 0.000 0.770 231 P CB 0.259 31.844 31.700 -0.192 0.000 0.837 232 S N -0.472 115.267 115.700 0.064 0.000 2.593 232 S HA 0.374 4.845 4.470 0.002 0.000 0.269 232 S C -0.771 173.907 174.600 0.130 0.000 1.334 232 S CA -0.315 57.965 58.200 0.132 0.000 1.015 232 S CB -0.199 63.126 63.200 0.208 0.000 0.912 232 S HN -0.010 nan 8.310 nan 0.000 0.541 233 F N 2.672 122.550 119.950 -0.121 0.000 2.608 233 F HA 0.591 5.119 4.527 0.002 0.000 0.309 233 F C -1.105 174.420 175.800 -0.458 0.000 1.103 233 F CA -0.683 57.151 58.000 -0.277 0.000 0.954 233 F CB 1.625 40.388 39.000 -0.394 0.000 1.267 233 F HN 0.415 nan 8.300 nan 0.000 0.444 234 V N 5.355 124.726 119.914 -0.905 0.000 2.547 234 V HA 0.466 4.588 4.120 0.002 0.000 0.299 234 V C -0.706 174.725 176.094 -1.104 0.000 1.040 234 V CA -0.679 61.127 62.300 -0.824 0.000 0.913 234 V CB 1.694 33.143 31.823 -0.622 0.000 0.992 234 V HN 0.575 nan 8.190 nan 0.000 0.449 235 F N 3.222 122.835 119.950 -0.562 0.000 2.492 235 F HA 0.751 5.279 4.527 0.002 0.000 0.327 235 F C -0.249 175.123 175.800 -0.713 0.000 1.079 235 F CA -0.495 57.256 58.000 -0.415 0.000 0.967 235 F CB 1.640 40.541 39.000 -0.164 0.000 1.169 235 F HN 0.298 nan 8.300 nan 0.000 0.472 236 F N 0.614 120.660 119.950 0.160 0.000 2.654 236 F HA 0.648 5.176 4.527 0.002 0.000 0.334 236 F C -0.571 175.309 175.800 0.133 0.000 1.078 236 F CA -1.134 56.911 58.000 0.075 0.000 0.986 236 F CB 2.047 41.072 39.000 0.041 0.000 1.362 236 F HN 0.274 nan 8.300 nan 0.000 0.498 237 K N 0.076 120.702 120.400 0.378 0.000 2.508 237 K HA 0.652 4.973 4.320 0.002 0.000 0.260 237 K C -3.429 173.330 176.600 0.265 0.000 0.949 237 K CA -2.142 54.320 56.287 0.290 0.000 0.834 237 K CB 2.212 34.791 32.500 0.132 0.000 1.365 237 K HN 0.092 nan 8.250 nan 0.000 0.437 238 P HA 0.085 nan 4.420 nan 0.000 0.271 238 P C -1.333 175.891 177.300 -0.127 0.000 1.218 238 P CA -0.100 62.865 63.100 -0.226 0.000 0.780 238 P CB 0.786 32.431 31.700 -0.091 0.000 0.901 239 Q N 1.234 120.931 119.800 -0.170 0.000 2.377 239 Q HA 0.458 4.799 4.340 0.002 0.000 0.279 239 Q C -0.955 175.098 176.000 0.089 0.000 1.049 239 Q CA -0.664 55.150 55.803 0.018 0.000 0.825 239 Q CB 1.464 30.264 28.738 0.104 0.000 1.401 239 Q HN 0.471 nan 8.270 nan 0.000 0.404 240 S N 2.287 118.047 115.700 0.101 0.000 2.568 240 S HA 0.245 4.717 4.470 0.002 0.000 0.282 240 S C 0.087 174.781 174.600 0.158 0.000 1.338 240 S CA -0.575 57.697 58.200 0.120 0.000 1.045 240 S CB 0.095 63.349 63.200 0.088 0.000 0.873 240 S HN 0.556 nan 8.310 nan 0.000 0.516 241 F N 2.029 122.002 119.950 0.039 0.000 2.604 241 F HA 0.236 4.764 4.527 0.002 0.000 0.390 241 F C 0.640 176.358 175.800 -0.137 0.000 1.053 241 F CA 0.789 58.787 58.000 -0.003 0.000 1.256 241 F CB -0.093 38.927 39.000 0.033 0.000 0.996 241 F HN 0.852 nan 8.300 nan 0.000 0.564 242 A N 8.636 130.770 122.820 -1.144 0.000 2.360 242 A HA 0.523 4.844 4.320 0.002 0.000 0.309 242 A C -2.534 174.456 177.584 -0.990 0.000 1.311 242 A CA -1.646 49.827 52.037 -0.940 0.000 0.805 242 A CB 0.095 18.432 19.000 -1.105 0.000 1.144 242 A HN 0.513 nan 8.150 nan 0.000 0.486 243 P HA 0.072 nan 4.420 nan 0.000 0.266 243 P C 0.047 177.179 177.300 -0.280 0.000 1.193 243 P CA 0.213 63.149 63.100 -0.273 0.000 0.770 243 P CB 0.587 32.225 31.700 -0.104 0.000 0.836 244 V N 4.116 123.898 119.914 -0.220 0.000 2.521 244 V HA 0.057 4.178 4.120 0.002 0.000 0.286 244 V C 0.979 176.929 176.094 -0.241 0.000 1.034 244 V CA 0.458 62.642 62.300 -0.194 0.000 1.045 244 V CB -0.331 31.390 31.823 -0.170 0.000 0.974 244 V HN 0.486 nan 8.190 nan 0.000 0.480 245 K N 2.977 123.263 120.400 -0.191 0.000 2.267 245 K HA 0.704 5.026 4.320 0.002 0.000 0.246 245 K C 0.393 176.904 176.600 -0.149 0.000 0.954 245 K CA -0.476 55.703 56.287 -0.180 0.000 0.824 245 K CB 2.207 34.629 32.500 -0.131 0.000 1.167 245 K HN 0.788 nan 8.250 nan 0.000 0.431 246 G N -0.252 108.468 108.800 -0.134 0.000 2.583 246 G HA2 0.397 4.359 3.960 0.002 0.000 0.280 246 G HA3 0.397 4.359 3.960 0.002 0.000 0.280 246 G C 0.586 175.459 174.900 -0.045 0.000 1.376 246 G CA -0.311 44.743 45.100 -0.076 0.000 1.043 246 G HN 0.585 nan 8.290 nan 0.000 0.538 247 A N -0.816 121.989 122.820 -0.026 0.000 2.125 247 A HA 0.087 4.409 4.320 0.002 0.000 0.219 247 A C 2.173 179.749 177.584 -0.013 0.000 1.156 247 A CA 1.954 53.979 52.037 -0.020 0.000 0.671 247 A CB -0.302 18.687 19.000 -0.017 0.000 0.794 247 A HN 0.400 nan 8.150 nan 0.000 0.459 248 S N -1.323 114.370 115.700 -0.011 0.000 2.605 248 S HA 0.406 4.877 4.470 0.002 0.000 0.217 248 S C 1.127 175.721 174.600 -0.010 0.000 0.958 248 S CA 0.669 58.869 58.200 0.000 0.000 0.919 248 S CB -0.170 63.040 63.200 0.016 0.000 0.780 248 S HN 1.578 nan 8.310 nan 0.000 0.507 249 A N 0.307 123.111 122.820 -0.028 0.000 2.826 249 A HA -0.152 4.169 4.320 0.002 0.000 0.274 249 A C 0.241 177.797 177.584 -0.048 0.000 1.443 249 A CA 0.583 52.597 52.037 -0.038 0.000 0.833 249 A CB -2.166 16.820 19.000 -0.023 0.000 1.023 249 A HN 0.344 nan 8.150 nan 0.000 0.600 250 V N 0.294 120.172 119.914 -0.060 0.000 2.448 250 V HA 0.467 4.588 4.120 0.002 0.000 0.295 250 V C -2.221 173.783 176.094 -0.150 0.000 1.025 250 V CA -1.832 60.424 62.300 -0.073 0.000 0.859 250 V CB 1.851 33.654 31.823 -0.032 0.000 0.988 250 V HN 0.253 nan 8.190 nan 0.000 0.431 251 P HA 0.074 nan 4.420 nan 0.000 0.261 251 P C -0.614 176.471 177.300 -0.360 0.000 1.183 251 P CA 0.345 63.222 63.100 -0.372 0.000 0.761 251 P CB 0.248 31.554 31.700 -0.657 0.000 0.785 252 L N 3.493 124.506 121.223 -0.348 0.000 2.326 252 L HA 0.346 4.687 4.340 0.002 0.000 0.278 252 L C 0.174 176.964 176.870 -0.133 0.000 1.092 252 L CA -0.809 53.837 54.840 -0.324 0.000 0.810 252 L CB 0.845 42.462 42.059 -0.737 0.000 1.153 252 L HN 0.079 nan 8.230 nan 0.000 0.439 253 V N 1.925 121.839 119.914 0.001 0.000 2.398 253 V HA 0.341 4.462 4.120 0.002 0.000 0.286 253 V C 0.878 177.068 176.094 0.160 0.000 1.026 253 V CA -0.713 61.643 62.300 0.092 0.000 0.868 253 V CB 1.420 33.297 31.823 0.089 0.000 0.982 253 V HN 0.917 nan 8.190 nan 0.000 0.443 254 G N 3.896 112.784 108.800 0.147 0.000 2.178 254 G HA2 0.130 4.091 3.960 0.002 0.000 0.244 254 G HA3 0.130 4.091 3.960 0.002 0.000 0.244 254 G C 0.715 175.626 174.900 0.018 0.000 1.213 254 G CA 0.103 45.230 45.100 0.044 0.000 0.912 254 G HN 0.921 nan 8.290 nan 0.000 0.474 255 R N 0.056 120.547 120.500 -0.015 0.000 3.946 255 R HA -0.279 4.062 4.340 0.002 0.000 0.329 255 R C 1.334 177.642 176.300 0.014 0.000 1.209 255 R CA 1.120 57.201 56.100 -0.032 0.000 0.909 255 R CB -1.553 28.714 30.300 -0.055 0.000 1.355 255 R HN 0.878 nan 8.270 nan 0.000 0.539 256 A N -0.370 122.487 122.820 0.061 0.000 2.585 256 A HA 0.337 4.658 4.320 0.002 0.000 0.266 256 A C 0.160 177.803 177.584 0.099 0.000 1.178 256 A CA 0.521 52.618 52.037 0.099 0.000 0.966 256 A CB 0.673 19.740 19.000 0.113 0.000 1.170 256 A HN 0.289 nan 8.150 nan 0.000 0.558 257 S N -0.650 115.102 115.700 0.087 0.000 2.564 257 S HA 0.792 5.263 4.470 0.002 0.000 0.274 257 S C -0.665 174.010 174.600 0.126 0.000 1.124 257 S CA -0.062 58.190 58.200 0.087 0.000 0.869 257 S CB 1.619 64.851 63.200 0.054 0.000 1.105 257 S HN 1.391 nan 8.310 nan 0.000 0.472 258 V N -1.995 118.001 119.914 0.137 0.000 3.181 258 V HA 1.028 5.149 4.120 0.002 0.000 0.308 258 V C -0.351 175.886 176.094 0.239 0.000 1.214 258 V CA -0.962 61.469 62.300 0.219 0.000 1.053 258 V CB 1.130 33.030 31.823 0.127 0.000 1.069 258 V HN 1.628 nan 8.190 nan 0.000 0.441 259 A N 1.514 124.485 122.820 0.251 0.000 2.305 259 A HA 0.981 5.302 4.320 0.002 0.000 0.322 259 A C 0.127 177.804 177.584 0.156 0.000 1.187 259 A CA 0.194 52.285 52.037 0.090 0.000 0.825 259 A CB 0.991 19.881 19.000 -0.183 0.000 1.164 259 A HN 2.202 nan 8.150 nan 0.000 0.498 260 S N 0.801 116.582 115.700 0.134 0.000 2.685 260 S HA 0.563 5.034 4.470 0.002 0.000 0.282 260 S C -1.287 173.335 174.600 0.036 0.000 1.159 260 S CA -0.706 57.593 58.200 0.165 0.000 0.833 260 S CB 1.551 65.000 63.200 0.414 0.000 1.151 260 S HN 0.576 nan 8.310 nan 0.000 0.485 261 D N 0.391 120.788 120.400 -0.005 0.000 2.352 261 D HA 0.237 4.878 4.640 0.002 0.000 0.245 261 D C 1.122 177.438 176.300 0.026 0.000 1.224 261 D CA -0.277 53.712 54.000 -0.018 0.000 0.879 261 D CB 0.728 41.496 40.800 -0.054 0.000 1.057 261 D HN 0.611 nan 8.370 nan 0.000 0.491 262 R N 2.235 122.748 120.500 0.021 0.000 2.211 262 R HA -0.184 4.157 4.340 0.002 0.000 0.240 262 R C 1.921 178.237 176.300 0.026 0.000 1.144 262 R CA 1.625 57.742 56.100 0.029 0.000 0.992 262 R CB 0.150 30.459 30.300 0.014 0.000 0.869 262 R HN 0.481 nan 8.270 nan 0.000 0.462 263 S N 0.294 116.005 115.700 0.018 0.000 2.371 263 S HA -0.121 4.350 4.470 0.002 0.000 0.224 263 S C 1.933 176.557 174.600 0.040 0.000 1.029 263 S CA 1.176 59.387 58.200 0.018 0.000 0.978 263 S CB -0.275 62.928 63.200 0.005 0.000 0.833 263 S HN 0.538 nan 8.310 nan 0.000 0.466 264 I N -2.439 118.167 120.570 0.060 0.000 3.708 264 I HA 0.539 4.711 4.170 0.002 0.000 0.302 264 I C -0.127 176.113 176.117 0.205 0.000 1.255 264 I CA -0.096 61.285 61.300 0.136 0.000 1.362 264 I CB 0.195 38.253 38.000 0.098 0.000 1.100 264 I HN 0.077 nan 8.210 nan 0.000 0.434 265 I N 2.989 123.652 120.570 0.155 0.000 2.542 265 I HA 0.466 4.637 4.170 0.002 0.000 0.278 265 I C -2.561 173.631 176.117 0.125 0.000 1.069 265 I CA -1.881 59.528 61.300 0.182 0.000 1.100 265 I CB 1.500 39.706 38.000 0.344 0.000 1.204 265 I HN -0.104 nan 8.210 nan 0.000 0.470 266 P HA 0.219 nan 4.420 nan 0.000 0.272 266 P C -2.519 174.823 177.300 0.070 0.000 1.230 266 P CA -1.192 61.938 63.100 0.050 0.000 0.788 266 P CB -0.193 31.515 31.700 0.013 0.000 0.949 267 P HA 0.058 nan 4.420 nan 0.000 0.268 267 P C 1.024 178.380 177.300 0.094 0.000 1.208 267 P CA 1.141 64.286 63.100 0.076 0.000 0.777 267 P CB 0.031 31.765 31.700 0.057 0.000 0.875 268 G N 0.897 109.779 108.800 0.136 0.000 2.267 268 G HA2 -0.252 3.709 3.960 0.002 0.000 0.257 268 G HA3 -0.252 3.709 3.960 0.002 0.000 0.257 268 G C 0.399 175.446 174.900 0.246 0.000 0.998 268 G CA 0.296 45.530 45.100 0.223 0.000 0.620 268 G HN 0.635 nan 8.290 nan 0.000 0.529 269 T N 2.611 117.258 114.554 0.155 0.000 2.908 269 T HA 0.424 4.775 4.350 0.002 0.000 0.301 269 T C 0.688 175.509 174.700 0.201 0.000 1.019 269 T CA 1.138 63.319 62.100 0.135 0.000 1.152 269 T CB 0.790 69.716 68.868 0.097 0.000 0.966 269 T HN 0.299 nan 8.240 nan 0.000 0.540 270 T N 5.399 120.094 114.554 0.234 0.000 2.817 270 T HA 0.491 4.842 4.350 0.002 0.000 0.293 270 T C 0.048 174.856 174.700 0.180 0.000 0.964 270 T CA -0.492 61.777 62.100 0.282 0.000 1.085 270 T CB 0.222 69.306 68.868 0.360 0.000 0.921 270 T HN 0.320 nan 8.240 nan 0.000 0.502 271 L N 3.575 124.883 121.223 0.142 0.000 2.365 271 L HA 0.632 4.973 4.340 0.002 0.000 0.273 271 L C -0.869 176.075 176.870 0.123 0.000 1.000 271 L CA -1.194 53.712 54.840 0.111 0.000 0.819 271 L CB 1.746 43.789 42.059 -0.027 0.000 1.284 271 L HN 0.371 nan 8.230 nan 0.000 0.418 272 L N 3.256 124.610 121.223 0.218 0.000 2.305 272 L HA 0.892 5.233 4.340 0.002 0.000 0.284 272 L C -0.496 176.625 176.870 0.419 0.000 1.013 272 L CA -0.112 54.881 54.840 0.255 0.000 0.819 272 L CB 1.228 43.429 42.059 0.236 0.000 1.227 272 L HN 0.714 nan 8.230 nan 0.000 0.417 273 A N 4.019 127.036 122.820 0.330 0.000 2.475 273 A HA 0.737 5.058 4.320 0.002 0.000 0.301 273 A C -1.014 176.782 177.584 0.353 0.000 1.059 273 A CA -0.658 51.610 52.037 0.384 0.000 0.710 273 A CB 1.308 20.500 19.000 0.321 0.000 1.288 273 A HN 0.571 nan 8.150 nan 0.000 0.408 274 E N 1.646 122.094 120.200 0.414 0.000 2.014 274 E HA 0.369 4.720 4.350 0.002 0.000 0.275 274 E C -0.834 176.013 176.600 0.412 0.000 0.997 274 E CA -0.132 56.485 56.400 0.362 0.000 0.804 274 E CB 1.346 31.214 29.700 0.280 0.000 1.090 274 E HN 0.372 nan 8.360 nan 0.000 0.401 275 V N 5.895 125.996 119.914 0.311 0.000 2.407 275 V HA 0.223 4.345 4.120 0.002 0.000 0.278 275 V C -1.998 174.317 176.094 0.368 0.000 1.037 275 V CA -1.987 60.445 62.300 0.219 0.000 0.900 275 V CB 1.242 33.020 31.823 -0.075 0.000 0.983 275 V HN 0.441 nan 8.190 nan 0.000 0.459 276 P HA 0.152 nan 4.420 nan 0.000 0.267 276 P C -0.528 176.858 177.300 0.143 0.000 1.209 276 P CA 0.047 63.271 63.100 0.205 0.000 0.763 276 P CB 0.722 32.513 31.700 0.152 0.000 0.816 277 L N 4.376 125.624 121.223 0.042 0.000 2.349 277 L HA 0.353 4.694 4.340 0.002 0.000 0.275 277 L C 0.623 177.426 176.870 -0.111 0.000 1.115 277 L CA -0.544 54.289 54.840 -0.011 0.000 0.820 277 L CB 0.387 42.424 42.059 -0.038 0.000 1.135 277 L HN 0.241 nan 8.230 nan 0.000 0.445 278 L N 1.797 122.932 121.223 -0.147 0.000 2.319 278 L HA 0.511 4.852 4.340 0.002 0.000 0.267 278 L C -0.549 176.218 176.870 -0.171 0.000 1.011 278 L CA -1.042 53.657 54.840 -0.236 0.000 0.818 278 L CB 1.900 43.734 42.059 -0.375 0.000 1.316 278 L HN 0.568 nan 8.230 nan 0.000 0.432 279 D N -0.764 119.497 120.400 -0.233 0.000 2.567 279 D HA 0.154 4.795 4.640 0.002 0.000 0.275 279 D C 0.382 176.520 176.300 -0.271 0.000 1.195 279 D CA -0.586 53.293 54.000 -0.202 0.000 1.087 279 D CB 0.249 40.931 40.800 -0.197 0.000 1.165 279 D HN 0.285 nan 8.370 nan 0.000 0.609 280 N N -0.474 118.093 118.700 -0.222 0.000 2.149 280 N HA -0.180 4.561 4.740 0.002 0.000 0.188 280 N C 1.236 176.402 175.510 -0.572 0.000 1.019 280 N CA 1.003 53.907 53.050 -0.242 0.000 0.857 280 N CB -0.657 37.749 38.487 -0.134 0.000 0.997 280 N HN 0.506 nan 8.380 nan 0.000 0.426 281 N N -0.029 118.347 118.700 -0.540 0.000 2.331 281 N HA -0.043 4.698 4.740 0.002 0.000 0.180 281 N C 0.608 175.513 175.510 -1.008 0.000 1.019 281 N CA 1.216 53.900 53.050 -0.611 0.000 0.881 281 N CB -0.063 38.220 38.487 -0.340 0.000 0.972 281 N HN 0.286 nan 8.380 nan 0.000 0.435 282 G N -0.170 107.968 108.800 -1.103 0.000 2.167 282 G HA2 -0.223 3.739 3.960 0.002 0.000 0.194 282 G HA3 -0.223 3.739 3.960 0.002 0.000 0.194 282 G C -0.289 174.344 174.900 -0.445 0.000 1.027 282 G CA 0.027 44.385 45.100 -1.236 0.000 0.717 282 G HN 0.463 nan 8.290 nan 0.000 0.501 283 K N -0.407 119.798 120.400 -0.325 0.000 2.259 283 K HA 0.674 4.995 4.320 0.002 0.000 0.252 283 K C -0.011 176.532 176.600 -0.095 0.000 0.936 283 K CA -1.174 55.047 56.287 -0.110 0.000 0.810 283 K CB 1.133 33.574 32.500 -0.099 0.000 1.143 283 K HN 0.188 nan 8.250 nan 0.000 0.427 284 F N 3.757 123.634 119.950 -0.121 0.000 2.543 284 F HA 0.091 4.619 4.527 0.002 0.000 0.375 284 F C 0.637 176.365 175.800 -0.120 0.000 1.075 284 F CA 0.401 58.304 58.000 -0.161 0.000 1.225 284 F CB 0.535 39.529 39.000 -0.010 0.000 1.099 284 F HN 0.587 nan 8.300 nan 0.000 0.561 285 N N 3.960 122.175 118.700 -0.810 0.000 2.214 285 N HA 0.131 4.872 4.740 0.002 0.000 0.214 285 N C 1.081 176.081 175.510 -0.851 0.000 1.132 285 N CA 0.743 53.395 53.050 -0.663 0.000 0.856 285 N CB 0.687 38.951 38.487 -0.373 0.000 1.020 285 N HN 1.057 nan 8.380 nan 0.000 0.509 286 G N 0.724 108.470 108.800 -1.758 0.000 2.176 286 G HA2 -0.212 3.749 3.960 0.002 0.000 0.253 286 G HA3 -0.212 3.749 3.960 0.002 0.000 0.253 286 G C 0.042 174.645 174.900 -0.495 0.000 0.979 286 G CA -0.115 44.398 45.100 -0.979 0.000 0.641 286 G HN 0.272 nan 8.290 nan 0.000 0.530 287 Q N -0.621 118.830 119.800 -0.582 0.000 2.235 287 Q HA 0.696 5.037 4.340 0.002 0.000 0.256 287 Q C -0.848 174.986 176.000 -0.277 0.000 0.951 287 Q CA -0.394 55.270 55.803 -0.232 0.000 0.890 287 Q CB 1.575 30.223 28.738 -0.150 0.000 1.279 287 Q HN 0.390 nan 8.270 nan 0.000 0.444 288 Y N -0.324 120.069 120.300 0.155 0.000 2.570 288 Y HA 0.378 4.929 4.550 0.002 0.000 0.345 288 Y C -0.085 175.895 175.900 0.134 0.000 1.014 288 Y CA -0.835 57.381 58.100 0.193 0.000 1.063 288 Y CB 1.982 40.579 38.460 0.228 0.000 1.272 288 Y HN 0.469 nan 8.280 nan 0.000 0.477 289 E N 1.470 121.849 120.200 0.299 0.000 2.199 289 E HA 0.374 4.725 4.350 0.002 0.000 0.265 289 E C -1.762 174.947 176.600 0.182 0.000 0.882 289 E CA -1.037 55.473 56.400 0.183 0.000 0.759 289 E CB 1.806 31.578 29.700 0.120 0.000 1.148 289 E HN 0.442 nan 8.360 nan 0.000 0.412 290 L N 4.961 126.271 121.223 0.145 0.000 2.283 290 L HA 0.340 4.681 4.340 0.002 0.000 0.287 290 L C -0.686 176.235 176.870 0.086 0.000 1.073 290 L CA 0.342 55.265 54.840 0.137 0.000 0.822 290 L CB 0.115 42.243 42.059 0.114 0.000 1.186 290 L HN 0.462 nan 8.230 nan 0.000 0.436 291 R N 4.475 125.026 120.500 0.086 0.000 2.854 291 R HA 0.644 4.985 4.340 0.002 0.000 0.271 291 R C -1.382 174.935 176.300 0.028 0.000 0.994 291 R CA -1.080 55.042 56.100 0.037 0.000 0.945 291 R CB 1.941 32.249 30.300 0.014 0.000 1.194 291 R HN 0.506 nan 8.270 nan 0.000 0.476 292 L N 2.716 123.923 121.223 -0.026 0.000 2.307 292 L HA 0.572 4.914 4.340 0.002 0.000 0.284 292 L C -0.470 176.434 176.870 0.057 0.000 1.023 292 L CA -0.307 54.469 54.840 -0.106 0.000 0.810 292 L CB 1.438 43.180 42.059 -0.528 0.000 1.231 292 L HN 0.442 nan 8.230 nan 0.000 0.423 293 M N 3.101 122.762 119.600 0.101 0.000 2.575 293 M HA 0.595 5.076 4.480 0.002 0.000 0.284 293 M C -1.364 175.046 176.300 0.183 0.000 1.253 293 M CA -0.906 54.481 55.300 0.144 0.000 0.861 293 M CB 2.796 35.408 32.600 0.019 0.000 1.733 293 M HN 0.111 nan 8.290 nan 0.000 0.462 294 V N 1.133 121.139 119.914 0.153 0.000 2.588 294 V HA 0.625 4.746 4.120 0.002 0.000 0.304 294 V C -0.147 176.002 176.094 0.091 0.000 1.042 294 V CA -1.043 61.342 62.300 0.142 0.000 0.877 294 V CB 1.717 33.601 31.823 0.102 0.000 0.996 294 V HN 0.956 nan 8.190 nan 0.000 0.425 295 A N 5.165 128.045 122.820 0.100 0.000 2.438 295 A HA 0.594 4.915 4.320 0.002 0.000 0.280 295 A C 0.326 177.970 177.584 0.099 0.000 1.160 295 A CA 0.247 52.349 52.037 0.109 0.000 0.821 295 A CB -0.296 18.791 19.000 0.145 0.000 1.101 295 A HN 0.908 nan 8.150 nan 0.000 0.515 296 L N 1.492 122.764 121.223 0.081 0.000 3.298 296 L HA 0.316 4.657 4.340 0.002 0.000 0.296 296 L C -0.229 176.662 176.870 0.034 0.000 1.237 296 L CA 0.022 54.891 54.840 0.049 0.000 1.038 296 L CB 0.424 42.492 42.059 0.016 0.000 1.423 296 L HN 0.617 nan 8.230 nan 0.000 0.605 297 D N -0.272 120.161 120.400 0.055 0.000 2.626 297 D HA 0.643 5.284 4.640 0.002 0.000 0.278 297 D C -1.084 175.219 176.300 0.005 0.000 1.211 297 D CA -0.138 53.880 54.000 0.029 0.000 0.903 297 D CB 3.162 44.005 40.800 0.072 0.000 1.408 297 D HN -0.181 nan 8.370 nan 0.000 0.454 298 V N -2.378 117.510 119.914 -0.043 0.000 3.160 298 V HA 1.086 5.207 4.120 0.002 0.000 0.310 298 V C -0.157 175.865 176.094 -0.121 0.000 1.181 298 V CA -0.483 61.780 62.300 -0.062 0.000 1.047 298 V CB 1.557 33.358 31.823 -0.035 0.000 1.068 298 V HN 0.726 nan 8.190 nan 0.000 0.441 299 G N -0.873 107.857 108.800 -0.116 0.000 2.677 299 G HA2 0.589 4.550 3.960 0.002 0.000 0.291 299 G HA3 0.589 4.550 3.960 0.002 0.000 0.291 299 G C 0.311 175.161 174.900 -0.085 0.000 1.435 299 G CA -0.006 45.016 45.100 -0.130 0.000 0.826 299 G HN 1.307 nan 8.290 nan 0.000 0.491 300 G N -0.377 108.384 108.800 -0.066 0.000 2.408 300 G HA2 0.299 4.260 3.960 0.002 0.000 0.215 300 G HA3 0.299 4.260 3.960 0.002 0.000 0.215 300 G C 1.417 176.301 174.900 -0.027 0.000 1.156 300 G CA 1.674 46.750 45.100 -0.040 0.000 0.793 300 G HN 1.355 nan 8.290 nan 0.000 0.535 301 A N 0.077 122.883 122.820 -0.024 0.000 2.379 301 A HA 0.488 4.809 4.320 0.002 0.000 0.236 301 A C 0.398 178.005 177.584 0.039 0.000 1.272 301 A CA -0.161 51.886 52.037 0.017 0.000 0.886 301 A CB 0.054 19.077 19.000 0.038 0.000 0.962 301 A HN 0.200 nan 8.150 nan 0.000 0.504 302 I N 0.804 121.338 120.570 -0.060 0.000 2.377 302 I HA 0.400 4.571 4.170 0.002 0.000 0.282 302 I C -0.478 175.577 176.117 -0.104 0.000 1.091 302 I CA -0.022 61.168 61.300 -0.184 0.000 1.207 302 I CB 0.146 37.960 38.000 -0.311 0.000 1.429 302 I HN 0.045 nan 8.210 nan 0.000 0.491 303 K N 2.560 122.953 120.400 -0.012 0.000 2.435 303 K HA 0.795 5.116 4.320 0.002 0.000 0.251 303 K C 0.352 176.929 176.600 -0.039 0.000 0.954 303 K CA -0.022 56.245 56.287 -0.032 0.000 0.820 303 K CB 2.380 34.871 32.500 -0.015 0.000 1.292 303 K HN 0.642 nan 8.250 nan 0.000 0.436 304 G N 1.052 109.801 108.800 -0.084 0.000 2.539 304 G HA2 -0.257 3.704 3.960 0.002 0.000 0.256 304 G HA3 -0.257 3.704 3.960 0.002 0.000 0.256 304 G C -0.753 174.022 174.900 -0.209 0.000 1.233 304 G CA -0.496 44.533 45.100 -0.119 0.000 0.936 304 G HN 0.490 nan 8.290 nan 0.000 0.571 305 Q N 1.588 121.259 119.800 -0.215 0.000 3.047 305 Q HA 0.114 4.455 4.340 0.002 0.000 0.273 305 Q C 0.474 176.289 176.000 -0.308 0.000 1.243 305 Q CA 0.746 56.366 55.803 -0.305 0.000 0.929 305 Q CB -0.617 27.981 28.738 -0.234 0.000 1.721 305 Q HN 0.713 nan 8.270 nan 0.000 0.471 306 H N -0.568 118.173 119.070 -0.548 0.000 2.759 306 H HA 0.452 5.009 4.556 0.002 0.000 0.354 306 H C -1.459 173.559 175.328 -0.517 0.000 1.074 306 H CA -0.652 55.134 56.048 -0.437 0.000 1.226 306 H CB 0.980 30.604 29.762 -0.230 0.000 1.648 306 H HN 0.103 nan 8.280 nan 0.000 0.529 307 F N 2.342 122.337 119.950 0.075 0.000 2.551 307 F HA 0.572 5.101 4.527 0.003 0.000 0.316 307 F C -0.225 175.646 175.800 0.118 0.000 1.089 307 F CA -0.943 57.106 58.000 0.081 0.000 0.915 307 F CB 2.193 41.395 39.000 0.336 0.000 1.186 307 F HN 0.571 nan 8.300 nan 0.000 0.456 308 A N 4.544 127.507 122.820 0.239 0.000 2.277 308 A HA 0.663 4.984 4.320 0.002 0.000 0.318 308 A C -0.629 177.192 177.584 0.395 0.000 1.339 308 A CA -0.519 51.661 52.037 0.238 0.000 0.875 308 A CB 0.005 19.009 19.000 0.007 0.000 1.158 308 A HN 0.745 nan 8.150 nan 0.000 0.514 309 I N 2.722 123.449 120.570 0.260 0.000 2.452 309 I HA 0.022 4.194 4.170 0.002 0.000 0.287 309 I C -0.042 176.119 176.117 0.074 0.000 1.079 309 I CA -0.137 61.227 61.300 0.106 0.000 1.387 309 I CB 0.465 38.358 38.000 -0.179 0.000 1.404 309 I HN 0.719 nan 8.210 nan 0.000 0.522 310 Y N 6.959 127.198 120.300 -0.102 0.000 2.537 310 Y HA -0.014 4.537 4.550 0.002 0.000 0.339 310 Y C 1.271 176.999 175.900 -0.287 0.000 1.066 310 Y CA -0.024 57.776 58.100 -0.499 0.000 1.357 310 Y CB 0.544 38.742 38.460 -0.437 0.000 1.175 310 Y HN 0.573 nan 8.280 nan 0.000 0.525 311 Q N 4.870 124.206 119.800 -0.774 0.000 2.424 311 Q HA 0.236 4.577 4.340 0.002 0.000 0.204 311 Q C 1.012 176.636 176.000 -0.626 0.000 0.933 311 Q CA 0.779 56.261 55.803 -0.536 0.000 0.929 311 Q CB 0.550 29.078 28.738 -0.351 0.000 1.037 311 Q HN 1.086 nan 8.270 nan 0.000 0.511 312 G N 1.121 109.176 108.800 -1.242 0.000 2.337 312 G HA2 -0.136 3.825 3.960 0.002 0.000 0.197 312 G HA3 -0.136 3.825 3.960 0.002 0.000 0.197 312 G C -1.406 173.227 174.900 -0.445 0.000 1.238 312 G CA -0.376 44.308 45.100 -0.694 0.000 1.119 312 G HN 0.206 nan 8.290 nan 0.000 0.514 313 I N 0.748 121.226 120.570 -0.153 0.000 2.545 313 I HA 0.694 4.865 4.170 0.002 0.000 0.292 313 I C 0.471 176.575 176.117 -0.021 0.000 1.040 313 I CA 0.805 62.068 61.300 -0.060 0.000 1.068 313 I CB 1.577 39.517 38.000 -0.100 0.000 1.251 313 I HN 2.674 nan 8.210 nan 0.000 0.424 314 G N 5.889 114.725 108.800 0.061 0.000 2.525 314 G HA2 -0.107 3.854 3.960 0.002 0.000 0.685 314 G HA3 -0.107 3.854 3.960 0.002 0.000 0.685 314 G C -2.828 172.049 174.900 -0.039 0.000 1.290 314 G CA -0.428 44.689 45.100 0.028 0.000 0.915 314 G HN 0.437 nan 8.290 nan 0.000 0.548 315 P HA -0.019 nan 4.420 nan 0.000 0.215 315 P C 1.563 178.539 177.300 -0.540 0.000 1.157 315 P CA 1.736 64.644 63.100 -0.320 0.000 0.868 315 P CB 0.106 31.687 31.700 -0.198 0.000 0.788 316 E N -0.605 119.431 120.200 -0.273 0.000 2.085 316 E HA -0.193 4.158 4.350 0.002 0.000 0.194 316 E C 2.024 178.478 176.600 -0.244 0.000 0.994 316 E CA 1.344 57.644 56.400 -0.167 0.000 0.801 316 E CB -0.460 29.211 29.700 -0.049 0.000 0.743 316 E HN 0.097 nan 8.360 nan 0.000 0.453 317 A N 0.680 123.334 122.820 -0.277 0.000 1.933 317 A HA -0.102 4.219 4.320 0.002 0.000 0.218 317 A C 2.369 179.574 177.584 -0.633 0.000 1.175 317 A CA 1.697 53.535 52.037 -0.330 0.000 0.628 317 A CB -0.911 17.942 19.000 -0.245 0.000 0.814 317 A HN 0.389 nan 8.150 nan 0.000 0.444 318 G N -1.451 106.725 108.800 -1.041 0.000 2.432 318 G HA2 -0.224 3.738 3.960 0.002 0.000 0.219 318 G HA3 -0.224 3.738 3.960 0.002 0.000 0.219 318 G C 1.468 175.818 174.900 -0.917 0.000 1.135 318 G CA 1.090 45.172 45.100 -1.697 0.000 0.767 318 G HN 0.622 nan 8.290 nan 0.000 0.550 319 H N 0.718 119.391 119.070 -0.662 0.000 2.357 319 H HA 0.061 4.618 4.556 0.002 0.000 0.301 319 H C 2.802 177.495 175.328 -1.059 0.000 1.082 319 H CA 1.143 56.672 56.048 -0.865 0.000 1.342 319 H CB -0.131 29.310 29.762 -0.534 0.000 1.389 319 H HN 0.326 nan 8.280 nan 0.000 0.511 320 R N 0.295 120.573 120.500 -0.369 0.000 2.075 320 R HA 0.019 4.361 4.340 0.002 0.000 0.232 320 R C 2.375 178.658 176.300 -0.028 0.000 1.126 320 R CA 0.983 57.035 56.100 -0.081 0.000 0.963 320 R CB -0.190 30.153 30.300 0.073 0.000 0.858 320 R HN 0.205 nan 8.270 nan 0.000 0.435 321 A N 0.720 123.421 122.820 -0.198 0.000 2.119 321 A HA 0.006 4.327 4.320 0.002 0.000 0.217 321 A C 2.178 179.747 177.584 -0.024 0.000 1.153 321 A CA 1.401 53.401 52.037 -0.062 0.000 0.692 321 A CB -0.549 18.404 19.000 -0.078 0.000 0.799 321 A HN 0.449 nan 8.150 nan 0.000 0.458 322 G N -0.286 108.367 108.800 -0.245 0.000 2.425 322 G HA2 -0.069 3.892 3.960 0.002 0.000 0.213 322 G HA3 -0.069 3.892 3.960 0.002 0.000 0.213 322 G C 0.951 175.862 174.900 0.018 0.000 1.201 322 G CA 0.727 45.728 45.100 -0.165 0.000 0.799 322 G HN 0.853 nan 8.290 nan 0.000 0.534 323 W N -0.171 121.208 121.300 0.133 0.000 3.314 323 W HA 0.650 5.311 4.660 0.001 0.000 0.419 323 W C -0.845 175.771 176.519 0.161 0.000 1.021 323 W CA -2.700 54.715 57.345 0.117 0.000 1.935 323 W CB -1.402 28.093 29.460 0.057 0.000 1.008 323 W HN -0.013 nan 8.180 nan 0.000 0.803 324 Y N 2.991 123.501 120.300 0.349 0.000 2.342 324 Y HA 0.326 4.876 4.550 0.002 0.000 0.338 324 Y C 0.248 176.329 175.900 0.301 0.000 0.965 324 Y CA -0.558 57.771 58.100 0.382 0.000 1.159 324 Y CB 0.963 39.575 38.460 0.253 0.000 1.157 324 Y HN 0.026 nan 8.280 nan 0.000 0.486 325 N N 3.206 122.200 118.700 0.490 0.000 2.728 325 N HA 0.080 4.821 4.740 0.002 0.000 0.221 325 N C -1.566 173.847 175.510 -0.162 0.000 1.412 325 N CA -0.221 52.900 53.050 0.118 0.000 1.003 325 N CB -0.328 38.160 38.487 0.000 0.000 1.525 325 N HN 0.684 nan 8.380 nan 0.000 0.552 326 H N -0.693 118.425 119.070 0.081 0.000 2.858 326 H HA 0.569 5.127 4.556 0.003 0.000 0.318 326 H C -0.814 174.403 175.328 -0.185 0.000 1.419 326 H CA -0.161 55.889 56.048 0.003 0.000 1.373 326 H CB 0.833 30.645 29.762 0.084 0.000 1.915 326 H HN 0.049 nan 8.280 nan 0.000 0.704 327 Y N -1.087 119.343 120.300 0.216 0.000 2.446 327 Y HA 0.622 5.173 4.550 0.001 0.000 0.345 327 Y C 0.596 176.642 175.900 0.244 0.000 0.984 327 Y CA -0.608 57.563 58.100 0.120 0.000 1.058 327 Y CB 2.243 40.679 38.460 -0.040 0.000 1.220 327 Y HN 0.828 nan 8.280 nan 0.000 0.455 328 G N 1.398 110.417 108.800 0.365 0.000 2.788 328 G HA2 0.721 4.682 3.960 0.002 0.000 0.293 328 G HA3 0.721 4.682 3.960 0.002 0.000 0.293 328 G C -1.809 173.172 174.900 0.134 0.000 1.392 328 G CA -1.233 44.117 45.100 0.416 0.000 0.810 328 G HN 0.425 nan 8.290 nan 0.000 0.508 329 R N -1.277 119.262 120.500 0.065 0.000 2.532 329 R HA 0.714 5.056 4.340 0.002 0.000 0.295 329 R C -0.757 175.386 176.300 -0.262 0.000 0.968 329 R CA -0.405 55.536 56.100 -0.265 0.000 0.916 329 R CB 2.106 32.128 30.300 -0.463 0.000 1.124 329 R HN 0.333 nan 8.270 nan 0.000 0.463 330 V N 2.343 121.986 119.914 -0.453 0.000 2.709 330 V HA 0.492 4.614 4.120 0.002 0.000 0.308 330 V C -0.995 174.921 176.094 -0.295 0.000 1.062 330 V CA -0.952 61.264 62.300 -0.140 0.000 0.901 330 V CB 1.920 33.855 31.823 0.186 0.000 1.003 330 V HN 0.636 nan 8.190 nan 0.000 0.425 331 W N 2.846 124.245 121.300 0.164 0.000 2.600 331 W HA 0.604 5.265 4.660 0.003 0.000 0.325 331 W C -0.767 175.862 176.519 0.183 0.000 1.034 331 W CA -0.753 56.695 57.345 0.171 0.000 1.226 331 W CB 2.127 31.650 29.460 0.105 0.000 1.379 331 W HN 0.283 nan 8.180 nan 0.000 0.466 332 V N 5.133 125.301 119.914 0.425 0.000 2.530 332 V HA 0.216 4.337 4.120 0.002 0.000 0.282 332 V C 0.331 176.611 176.094 0.310 0.000 1.048 332 V CA -0.331 62.142 62.300 0.289 0.000 0.997 332 V CB 0.962 32.861 31.823 0.125 0.000 0.987 332 V HN 0.286 nan 8.190 nan 0.000 0.477 333 L N 6.455 127.804 121.223 0.211 0.000 2.289 333 L HA 0.607 4.948 4.340 0.002 0.000 0.285 333 L C 0.067 177.023 176.870 0.143 0.000 1.049 333 L CA -0.361 54.576 54.840 0.162 0.000 0.804 333 L CB 1.013 43.120 42.059 0.081 0.000 1.195 333 L HN 0.576 nan 8.230 nan 0.000 0.428 334 K N 1.095 121.597 120.400 0.170 0.000 2.512 334 K HA 0.487 4.808 4.320 0.002 0.000 0.263 334 K C -0.723 175.938 176.600 0.102 0.000 0.966 334 K CA -0.812 55.547 56.287 0.119 0.000 0.851 334 K CB 2.705 35.288 32.500 0.138 0.000 1.395 334 K HN 0.621 nan 8.250 nan 0.000 0.440 335 T N -1.193 113.393 114.554 0.053 0.000 2.889 335 T HA 0.475 4.826 4.350 0.002 0.000 0.291 335 T C 0.318 175.055 174.700 0.060 0.000 0.995 335 T CA -0.929 61.197 62.100 0.043 0.000 1.092 335 T CB 1.315 70.193 68.868 0.017 0.000 0.954 335 T HN 0.585 nan 8.240 nan 0.000 0.506 336 A N 4.977 127.829 122.820 0.053 0.000 2.524 336 A HA 0.468 4.789 4.320 0.002 0.000 0.250 336 A C -0.744 176.865 177.584 0.042 0.000 1.078 336 A CA -1.053 51.019 52.037 0.059 0.000 0.761 336 A CB -0.970 18.047 19.000 0.029 0.000 1.012 336 A HN 0.868 nan 8.150 nan 0.000 0.500 337 P HA 0.000 nan 4.420 nan 0.000 0.216 337 P CA 0.000 63.116 63.100 0.026 0.000 0.800 337 P CB 0.000 31.717 31.700 0.029 0.000 0.726