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 3hhp_1_B DATA FIRST_RESID 1 DATA SEQUENCE MKVAVLGAAG GIGQALALLL KTQLPSGSEL SLYDIAPVTP GVAVDLSHIP DATA SEQUENCE TAVKIKGFSG EDATPALEGA DVVLISAGVX XXXXXXRSDL FNVNAGIVKN DATA SEQUENCE LVQQVAKTCP KACIGIITNP VNTTVAIAAE VLKKAGVYDK NKLFGVTTLD DATA SEQUENCE IIRSNTFVAE LKGKQPGEVE VPVIGGHSGV TILPLLSQVP GVSFTEQEVA DATA SEQUENCE DLTKRIQNAG TEVVEAKAGG GSATLSMGQA AARFGLSLVR ALQGEQGVVE DATA SEQUENCE CAYVEGDGQY ARFFSQPLLL GKNGVEERKS IGTLSAFEQN ALEGMLDTLK DATA SEQUENCE KDIALGEEFV N 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.305 176.300 0.009 0.000 1.140 1 M CA 0.000 55.301 55.300 0.002 0.000 0.988 1 M CB 0.000 32.596 32.600 -0.007 0.000 1.302 2 K N 2.780 123.188 120.400 0.013 0.000 2.292 2 K HA 0.868 5.188 4.320 -0.001 0.000 0.257 2 K C -1.811 174.804 176.600 0.024 0.000 0.940 2 K CA -0.634 55.666 56.287 0.022 0.000 0.811 2 K CB 1.529 34.044 32.500 0.025 0.000 1.120 2 K HN 0.568 nan 8.250 nan 0.000 0.428 3 V N 2.900 122.832 119.914 0.030 0.000 2.459 3 V HA 0.613 4.732 4.120 -0.001 0.000 0.295 3 V C -0.428 175.699 176.094 0.054 0.000 1.029 3 V CA -0.903 61.418 62.300 0.035 0.000 0.874 3 V CB 1.362 33.201 31.823 0.027 0.000 0.985 3 V HN 0.919 nan 8.190 nan 0.000 0.438 4 A N 4.572 127.427 122.820 0.060 0.000 2.304 4 A HA 0.823 5.143 4.320 -0.001 0.000 0.323 4 A C -0.742 176.895 177.584 0.088 0.000 1.195 4 A CA -0.518 51.567 52.037 0.079 0.000 0.826 4 A CB 1.363 20.398 19.000 0.059 0.000 1.184 4 A HN 0.662 nan 8.150 nan 0.000 0.496 5 V N 4.204 124.183 119.914 0.108 0.000 2.357 5 V HA 0.345 4.464 4.120 -0.001 0.000 0.284 5 V C -0.310 175.870 176.094 0.143 0.000 1.018 5 V CA -0.199 62.163 62.300 0.104 0.000 0.841 5 V CB 1.006 32.876 31.823 0.079 0.000 0.991 5 V HN 0.743 nan 8.190 nan 0.000 0.437 6 L N 4.351 125.660 121.223 0.143 0.000 2.296 6 L HA 0.740 5.080 4.340 -0.001 0.000 0.286 6 L C 1.048 177.998 176.870 0.134 0.000 1.023 6 L CA -0.240 54.730 54.840 0.216 0.000 0.812 6 L CB 1.436 43.621 42.059 0.210 0.000 1.223 6 L HN 0.893 nan 8.230 nan 0.000 0.421 7 G N 2.055 110.907 108.800 0.087 0.000 2.140 7 G HA2 -0.230 3.729 3.960 -0.001 0.000 0.211 7 G HA3 -0.230 3.729 3.960 -0.001 0.000 0.211 7 G C 0.788 175.687 174.900 -0.001 0.000 1.013 7 G CA 0.169 45.278 45.100 0.015 0.000 0.705 7 G HN 0.837 nan 8.290 nan 0.000 0.508 8 A N -0.437 122.381 122.820 -0.003 0.000 2.121 8 A HA 0.456 4.775 4.320 -0.001 0.000 0.218 8 A C 2.582 180.151 177.584 -0.025 0.000 1.154 8 A CA 2.123 54.160 52.037 -0.001 0.000 0.679 8 A CB -0.325 18.686 19.000 0.019 0.000 0.795 8 A HN 1.816 nan 8.150 nan 0.000 0.458 9 A N -0.346 122.444 122.820 -0.050 0.000 2.123 9 A HA 0.437 4.756 4.320 -0.001 0.000 0.214 9 A C 1.525 179.086 177.584 -0.037 0.000 1.152 9 A CA 0.786 52.792 52.037 -0.052 0.000 0.728 9 A CB -0.800 18.156 19.000 -0.074 0.000 0.814 9 A HN 0.653 nan 8.150 nan 0.000 0.464 10 G N -1.682 107.100 108.800 -0.030 0.000 2.653 10 G HA2 0.375 4.335 3.960 -0.001 0.000 0.265 10 G HA3 0.375 4.335 3.960 -0.001 0.000 0.265 10 G C 1.103 175.994 174.900 -0.014 0.000 1.237 10 G CA 0.032 45.119 45.100 -0.021 0.000 0.946 10 G HN 0.388 nan 8.290 nan 0.000 0.522 11 G N -0.595 108.198 108.800 -0.011 0.000 2.421 11 G HA2 -0.174 3.786 3.960 -0.001 0.000 0.216 11 G HA3 -0.174 3.786 3.960 -0.001 0.000 0.216 11 G C 1.705 176.604 174.900 -0.003 0.000 1.171 11 G CA 0.954 46.050 45.100 -0.007 0.000 0.775 11 G HN 0.501 nan 8.290 nan 0.000 0.543 12 I N 1.271 121.842 120.570 0.000 0.000 2.179 12 I HA -0.071 4.098 4.170 -0.001 0.000 0.242 12 I C 3.080 179.201 176.117 0.008 0.000 1.088 12 I CA 1.080 62.383 61.300 0.006 0.000 1.357 12 I CB -0.440 37.566 38.000 0.009 0.000 1.051 12 I HN 0.239 nan 8.210 nan 0.000 0.409 13 G N -0.153 108.650 108.800 0.006 0.000 2.418 13 G HA2 -0.224 3.736 3.960 -0.001 0.000 0.217 13 G HA3 -0.224 3.736 3.960 -0.001 0.000 0.217 13 G C 1.586 176.489 174.900 0.005 0.000 1.158 13 G CA 0.369 45.475 45.100 0.010 0.000 0.771 13 G HN 0.400 nan 8.290 nan 0.000 0.545 14 Q N 0.132 119.930 119.800 -0.003 0.000 2.079 14 Q HA 0.030 4.369 4.340 -0.001 0.000 0.200 14 Q C 3.029 179.028 176.000 -0.002 0.000 0.974 14 Q CA 1.104 56.903 55.803 -0.007 0.000 0.840 14 Q CB -0.230 28.500 28.738 -0.014 0.000 0.898 14 Q HN 0.478 nan 8.270 nan 0.000 0.430 15 A N 1.084 123.904 122.820 0.001 0.000 1.902 15 A HA -0.176 4.144 4.320 -0.001 0.000 0.217 15 A C 2.065 179.653 177.584 0.007 0.000 1.181 15 A CA 1.153 53.192 52.037 0.003 0.000 0.623 15 A CB -0.624 18.379 19.000 0.004 0.000 0.818 15 A HN 0.338 nan 8.150 nan 0.000 0.443 16 L N -0.110 121.120 121.223 0.011 0.000 2.017 16 L HA -0.073 4.266 4.340 -0.001 0.000 0.208 16 L C 2.626 179.506 176.870 0.016 0.000 1.073 16 L CA 2.330 57.181 54.840 0.017 0.000 0.745 16 L CB -0.886 41.188 42.059 0.025 0.000 0.894 16 L HN 0.336 nan 8.230 nan 0.000 0.432 17 A N -0.670 122.159 122.820 0.014 0.000 1.902 17 A HA -0.190 4.129 4.320 -0.001 0.000 0.217 17 A C 2.246 179.834 177.584 0.006 0.000 1.181 17 A CA 1.819 53.863 52.037 0.013 0.000 0.623 17 A CB -1.037 17.968 19.000 0.009 0.000 0.818 17 A HN 0.506 nan 8.150 nan 0.000 0.443 18 L N -0.081 121.144 121.223 0.002 0.000 2.012 18 L HA -0.144 4.196 4.340 -0.001 0.000 0.210 18 L C 2.272 179.145 176.870 0.004 0.000 1.073 18 L CA 1.826 56.666 54.840 0.001 0.000 0.748 18 L CB -0.517 41.541 42.059 -0.001 0.000 0.891 18 L HN 0.414 nan 8.230 nan 0.000 0.431 19 L N -1.438 119.788 121.223 0.005 0.000 2.056 19 L HA -0.212 4.127 4.340 -0.001 0.000 0.207 19 L C 2.515 179.387 176.870 0.005 0.000 1.078 19 L CA 1.125 55.968 54.840 0.005 0.000 0.749 19 L CB -0.564 41.499 42.059 0.006 0.000 0.901 19 L HN 0.305 nan 8.230 nan 0.000 0.433 20 L N -0.182 121.045 121.223 0.007 0.000 2.093 20 L HA -0.188 4.151 4.340 -0.001 0.000 0.208 20 L C 2.663 179.537 176.870 0.007 0.000 1.085 20 L CA 0.870 55.714 54.840 0.007 0.000 0.755 20 L CB -0.410 41.657 42.059 0.012 0.000 0.904 20 L HN 0.183 nan 8.230 nan 0.000 0.435 21 K N 0.190 120.594 120.400 0.008 0.000 2.103 21 K HA -0.152 4.168 4.320 -0.001 0.000 0.207 21 K C 1.724 178.328 176.600 0.007 0.000 1.048 21 K CA 1.909 58.200 56.287 0.008 0.000 0.930 21 K CB -0.326 32.178 32.500 0.006 0.000 0.716 21 K HN 0.143 nan 8.250 nan 0.000 0.444 22 T N 0.170 114.727 114.554 0.005 0.000 3.065 22 T HA 0.102 4.452 4.350 -0.001 0.000 0.252 22 T C 1.004 175.705 174.700 0.001 0.000 1.099 22 T CA 0.331 62.434 62.100 0.004 0.000 1.063 22 T CB 0.226 69.096 68.868 0.004 0.000 0.948 22 T HN 0.190 nan 8.240 nan 0.000 0.506 23 Q N -0.069 119.731 119.800 -0.000 0.000 2.322 23 Q HA 0.352 4.692 4.340 -0.001 0.000 0.250 23 Q C 0.605 176.600 176.000 -0.008 0.000 0.853 23 Q CA -0.038 55.763 55.803 -0.004 0.000 0.951 23 Q CB 0.489 29.223 28.738 -0.006 0.000 1.114 23 Q HN 0.426 nan 8.270 nan 0.000 0.523 24 L N 3.501 124.720 121.223 -0.006 0.000 2.483 24 L HA 0.064 4.403 4.340 -0.001 0.000 0.275 24 L C -1.994 174.872 176.870 -0.007 0.000 1.220 24 L CA -1.356 53.479 54.840 -0.008 0.000 0.833 24 L CB -0.063 41.994 42.059 -0.003 0.000 1.102 24 L HN -0.105 nan 8.230 nan 0.000 0.490 25 P HA -0.026 nan 4.420 nan 0.000 0.269 25 P C -0.488 176.810 177.300 -0.003 0.000 1.209 25 P CA -0.203 62.892 63.100 -0.008 0.000 0.776 25 P CB 0.644 32.337 31.700 -0.011 0.000 0.876 26 S N 1.763 117.462 115.700 -0.002 0.000 2.593 26 S HA 0.221 4.691 4.470 -0.001 0.000 0.300 26 S C 1.484 176.085 174.600 0.002 0.000 1.267 26 S CA 1.293 59.493 58.200 0.001 0.000 1.065 26 S CB -1.357 61.843 63.200 0.001 0.000 0.807 26 S HN 0.896 nan 8.310 nan 0.000 0.499 27 G N 3.426 112.229 108.800 0.005 0.000 2.176 27 G HA2 -0.222 3.737 3.960 -0.001 0.000 0.232 27 G HA3 -0.222 3.737 3.960 -0.001 0.000 0.232 27 G C 0.250 175.156 174.900 0.009 0.000 0.986 27 G CA 0.171 45.275 45.100 0.007 0.000 0.643 27 G HN 0.932 nan 8.290 nan 0.000 0.522 28 S N 0.356 116.061 115.700 0.008 0.000 2.600 28 S HA 0.543 5.012 4.470 -0.001 0.000 0.265 28 S C 0.178 174.789 174.600 0.018 0.000 1.325 28 S CA -0.033 58.173 58.200 0.010 0.000 1.002 28 S CB 1.417 64.620 63.200 0.006 0.000 0.921 28 S HN 0.477 nan 8.310 nan 0.000 0.554 29 E N 0.157 120.371 120.200 0.023 0.000 2.238 29 E HA 0.545 4.895 4.350 -0.001 0.000 0.267 29 E C -1.496 175.129 176.600 0.041 0.000 0.887 29 E CA -0.732 55.689 56.400 0.035 0.000 0.769 29 E CB 1.858 31.583 29.700 0.042 0.000 1.187 29 E HN 0.219 nan 8.360 nan 0.000 0.416 30 L N 1.513 122.766 121.223 0.050 0.000 2.376 30 L HA 0.464 4.804 4.340 -0.001 0.000 0.275 30 L C -1.277 175.648 176.870 0.092 0.000 0.987 30 L CA -0.180 54.696 54.840 0.059 0.000 0.828 30 L CB 1.946 44.030 42.059 0.041 0.000 1.249 30 L HN 0.367 nan 8.230 nan 0.000 0.409 31 S N 5.292 121.067 115.700 0.125 0.000 2.501 31 S HA 0.772 5.242 4.470 -0.001 0.000 0.301 31 S C -0.794 173.931 174.600 0.208 0.000 1.096 31 S CA -0.558 57.772 58.200 0.217 0.000 1.063 31 S CB 1.335 64.690 63.200 0.258 0.000 1.042 31 S HN 0.540 nan 8.310 nan 0.000 0.494 32 L N 3.244 124.613 121.223 0.243 0.000 2.346 32 L HA 0.609 4.948 4.340 -0.001 0.000 0.276 32 L C -1.219 175.848 176.870 0.328 0.000 1.006 32 L CA -0.876 54.080 54.840 0.193 0.000 0.817 32 L CB 1.482 43.588 42.059 0.079 0.000 1.272 32 L HN 0.722 nan 8.230 nan 0.000 0.421 33 Y N 2.750 123.135 120.300 0.142 0.000 2.492 33 Y HA 0.625 5.175 4.550 -0.000 0.000 0.346 33 Y C -1.451 174.498 175.900 0.080 0.000 0.997 33 Y CA -0.600 57.586 58.100 0.144 0.000 1.025 33 Y CB 1.911 40.442 38.460 0.118 0.000 1.263 33 Y HN 0.576 nan 8.280 nan 0.000 0.454 34 D N 5.078 124.823 120.400 -1.091 0.000 2.745 34 D HA 0.084 4.724 4.640 -0.001 0.000 0.221 34 D C -0.031 175.807 176.300 -0.770 0.000 1.237 34 D CA -0.413 53.088 54.000 -0.831 0.000 0.781 34 D CB 2.033 42.643 40.800 -0.316 0.000 1.575 34 D HN 0.836 nan 8.370 nan 0.000 0.482 35 I N 1.624 121.887 120.570 -0.512 0.000 2.567 35 I HA -0.083 4.087 4.170 -0.001 0.000 0.257 35 I C 1.071 177.100 176.117 -0.146 0.000 1.184 35 I CA 0.855 62.019 61.300 -0.226 0.000 1.451 35 I CB -0.059 37.899 38.000 -0.071 0.000 1.089 35 I HN 0.489 nan 8.210 nan 0.000 0.441 36 A N 2.000 124.733 122.820 -0.146 0.000 2.567 36 A HA 0.065 4.385 4.320 -0.001 0.000 0.240 36 A C -1.334 176.198 177.584 -0.086 0.000 1.053 36 A CA -0.742 51.239 52.037 -0.094 0.000 0.755 36 A CB -0.452 18.496 19.000 -0.086 0.000 0.978 36 A HN 0.224 nan 8.150 nan 0.000 0.507 37 P HA -0.114 nan 4.420 nan 0.000 0.225 37 P C 1.257 178.528 177.300 -0.049 0.000 1.148 37 P CA 1.546 64.620 63.100 -0.043 0.000 0.779 37 P CB -0.369 31.314 31.700 -0.027 0.000 0.780 38 V N -3.812 116.069 119.914 -0.055 0.000 3.380 38 V HA -0.060 4.060 4.120 -0.001 0.000 0.268 38 V C 1.944 177.997 176.094 -0.069 0.000 1.168 38 V CA 1.563 63.829 62.300 -0.056 0.000 1.156 38 V CB -2.203 29.591 31.823 -0.049 0.000 0.785 38 V HN -0.007 nan 8.190 nan 0.000 0.487 39 T N 1.491 115.997 114.554 -0.080 0.000 2.720 39 T HA -0.072 4.278 4.350 -0.001 0.000 0.268 39 T C 0.012 174.653 174.700 -0.099 0.000 1.037 39 T CA 2.335 64.382 62.100 -0.089 0.000 1.144 39 T CB -1.248 67.553 68.868 -0.110 0.000 0.864 39 T HN 0.501 nan 8.240 nan 0.000 0.444 40 P HA -0.003 nan 4.420 nan 0.000 0.218 40 P C 1.661 178.880 177.300 -0.135 0.000 1.149 40 P CA 1.027 64.035 63.100 -0.154 0.000 0.817 40 P CB -0.400 31.218 31.700 -0.136 0.000 0.785 41 G N -0.796 107.941 108.800 -0.105 0.000 2.511 41 G HA2 -0.134 3.826 3.960 -0.001 0.000 0.217 41 G HA3 -0.134 3.826 3.960 -0.001 0.000 0.217 41 G C 1.541 176.376 174.900 -0.108 0.000 1.133 41 G CA 0.201 45.239 45.100 -0.103 0.000 0.792 41 G HN 0.126 nan 8.290 nan 0.000 0.539 42 V N 1.576 121.435 119.914 -0.092 0.000 2.343 42 V HA -0.176 3.943 4.120 -0.001 0.000 0.247 42 V C 3.294 179.332 176.094 -0.094 0.000 1.051 42 V CA 2.083 64.334 62.300 -0.082 0.000 1.036 42 V CB -0.760 31.025 31.823 -0.063 0.000 0.654 42 V HN 0.447 nan 8.190 nan 0.000 0.451 43 A N -0.387 122.370 122.820 -0.104 0.000 1.898 43 A HA -0.139 4.180 4.320 -0.001 0.000 0.216 43 A C 2.388 179.889 177.584 -0.139 0.000 1.181 43 A CA 1.919 53.892 52.037 -0.107 0.000 0.620 43 A CB -0.638 18.286 19.000 -0.127 0.000 0.819 43 A HN 0.331 nan 8.150 nan 0.000 0.442 44 V N 0.832 120.644 119.914 -0.171 0.000 2.343 44 V HA -0.265 3.855 4.120 -0.001 0.000 0.247 44 V C 2.452 178.295 176.094 -0.419 0.000 1.051 44 V CA 2.412 64.566 62.300 -0.244 0.000 1.036 44 V CB -0.793 30.904 31.823 -0.209 0.000 0.654 44 V HN 0.708 nan 8.190 nan 0.000 0.451 45 D N 0.414 120.629 120.400 -0.309 0.000 2.103 45 D HA -0.208 4.431 4.640 -0.001 0.000 0.190 45 D C 2.002 178.181 176.300 -0.202 0.000 0.997 45 D CA 1.832 55.669 54.000 -0.271 0.000 0.833 45 D CB -0.317 40.401 40.800 -0.138 0.000 0.961 45 D HN 0.395 nan 8.370 nan 0.000 0.447 46 L N 0.401 121.547 121.223 -0.127 0.000 2.201 46 L HA -0.119 4.221 4.340 -0.001 0.000 0.212 46 L C 2.506 179.352 176.870 -0.041 0.000 1.105 46 L CA 1.244 56.047 54.840 -0.062 0.000 0.775 46 L CB -0.474 41.560 42.059 -0.042 0.000 0.913 46 L HN 0.133 nan 8.230 nan 0.000 0.440 47 S N -2.043 113.609 115.700 -0.080 0.000 2.555 47 S HA -0.157 4.312 4.470 -0.001 0.000 0.230 47 S C 1.522 176.199 174.600 0.128 0.000 0.978 47 S CA 0.516 58.716 58.200 -0.000 0.000 0.934 47 S CB -0.683 62.507 63.200 -0.017 0.000 0.766 47 S HN 0.562 nan 8.310 nan 0.000 0.533 48 H N -0.067 118.996 119.070 -0.013 0.000 2.551 48 H HA 0.337 4.892 4.556 -0.001 0.000 0.266 48 H C 0.076 175.400 175.328 -0.008 0.000 0.977 48 H CA -0.130 55.912 56.048 -0.010 0.000 1.163 48 H CB 0.135 29.890 29.762 -0.011 0.000 1.381 48 H HN 0.407 nan 8.280 nan 0.000 0.581 49 I N 3.896 124.529 120.570 0.105 0.000 2.416 49 I HA 0.061 4.231 4.170 -0.001 0.000 0.288 49 I C -1.861 174.281 176.117 0.041 0.000 1.051 49 I CA -1.890 59.443 61.300 0.056 0.000 1.375 49 I CB 1.289 39.310 38.000 0.034 0.000 1.407 49 I HN -0.079 nan 8.210 nan 0.000 0.516 50 P HA 0.120 nan 4.420 nan 0.000 0.225 50 P C -0.646 176.663 177.300 0.015 0.000 1.830 50 P CA -0.204 62.907 63.100 0.019 0.000 1.051 50 P CB -0.289 31.418 31.700 0.011 0.000 1.929 51 T N -2.224 112.340 114.554 0.016 0.000 2.924 51 T HA 0.634 4.984 4.350 -0.001 0.000 0.291 51 T C 0.464 175.171 174.700 0.012 0.000 1.045 51 T CA -0.996 61.111 62.100 0.012 0.000 1.015 51 T CB 1.837 70.711 68.868 0.011 0.000 1.103 51 T HN 0.056 nan 8.240 nan 0.000 0.496 52 A N 1.627 124.453 122.820 0.010 0.000 3.117 52 A HA 0.572 4.891 4.320 -0.001 0.000 0.255 52 A C -0.015 177.575 177.584 0.011 0.000 1.583 52 A CA -0.502 51.541 52.037 0.010 0.000 1.234 52 A CB -1.012 17.993 19.000 0.007 0.000 1.076 52 A HN 0.717 nan 8.150 nan 0.000 0.653 53 V N 1.073 120.995 119.914 0.013 0.000 2.443 53 V HA 0.243 4.362 4.120 -0.001 0.000 0.293 53 V C 0.128 176.233 176.094 0.019 0.000 1.021 53 V CA -0.857 61.452 62.300 0.015 0.000 0.848 53 V CB 1.747 33.578 31.823 0.013 0.000 0.998 53 V HN 0.652 nan 8.190 nan 0.000 0.424 54 K N 5.296 125.709 120.400 0.022 0.000 2.276 54 K HA 0.612 4.932 4.320 -0.001 0.000 0.283 54 K C -1.018 175.599 176.600 0.029 0.000 1.044 54 K CA -0.282 56.020 56.287 0.025 0.000 0.944 54 K CB 1.144 33.662 32.500 0.030 0.000 1.012 54 K HN 0.712 nan 8.250 nan 0.000 0.472 55 I N 3.380 123.961 120.570 0.019 0.000 2.608 55 I HA 0.395 4.565 4.170 -0.001 0.000 0.295 55 I C -1.432 174.678 176.117 -0.012 0.000 1.049 55 I CA -0.690 60.619 61.300 0.014 0.000 1.063 55 I CB 1.515 39.515 38.000 -0.000 0.000 1.248 55 I HN 0.680 nan 8.210 nan 0.000 0.424 56 K N 4.537 124.931 120.400 -0.010 0.000 2.502 56 K HA 0.650 4.970 4.320 -0.001 0.000 0.257 56 K C -0.988 175.466 176.600 -0.242 0.000 0.938 56 K CA -0.890 55.310 56.287 -0.144 0.000 0.819 56 K CB 2.322 34.764 32.500 -0.096 0.000 1.333 56 K HN 0.728 nan 8.250 nan 0.000 0.434 57 G N 1.355 109.853 108.800 -0.504 0.000 2.482 57 G HA2 0.801 4.760 3.960 -0.001 0.000 0.317 57 G HA3 0.801 4.760 3.960 -0.001 0.000 0.317 57 G C -1.429 173.015 174.900 -0.760 0.000 1.241 57 G CA -0.470 44.385 45.100 -0.407 0.000 0.967 57 G HN 0.328 nan 8.290 nan 0.000 0.482 58 F N -0.006 119.983 119.950 0.065 0.000 2.601 58 F HA 0.726 5.253 4.527 0.000 0.000 0.309 58 F C 0.477 176.321 175.800 0.072 0.000 1.089 58 F CA -0.669 57.399 58.000 0.114 0.000 0.940 58 F CB 2.728 41.856 39.000 0.213 0.000 1.273 58 F HN 0.617 nan 8.300 nan 0.000 0.450 59 S N 0.519 116.357 115.700 0.230 0.000 3.137 59 S HA 0.903 5.372 4.470 -0.001 0.000 0.292 59 S C 0.028 174.748 174.600 0.201 0.000 1.041 59 S CA 0.100 58.334 58.200 0.057 0.000 0.956 59 S CB 1.096 64.285 63.200 -0.019 0.000 1.360 59 S HN 1.733 nan 8.310 nan 0.000 0.690 60 G N 0.928 109.797 108.800 0.115 0.000 2.698 60 G HA2 -0.174 3.785 3.960 -0.001 0.000 0.233 60 G HA3 -0.174 3.785 3.960 -0.001 0.000 0.233 60 G C -0.028 175.015 174.900 0.239 0.000 1.352 60 G CA 0.543 45.732 45.100 0.150 0.000 0.879 60 G HN 0.725 nan 8.290 nan 0.000 0.567 61 E N -0.252 120.059 120.200 0.186 0.000 2.415 61 E HA 0.112 4.462 4.350 -0.001 0.000 0.197 61 E C 0.101 176.778 176.600 0.128 0.000 1.007 61 E CA 0.256 56.761 56.400 0.177 0.000 0.890 61 E CB 0.413 30.166 29.700 0.089 0.000 0.891 61 E HN 0.360 nan 8.360 nan 0.000 0.496 62 D N 0.085 120.535 120.400 0.085 0.000 2.373 62 D HA 0.225 4.865 4.640 -0.001 0.000 0.227 62 D C 0.102 176.256 176.300 -0.244 0.000 1.091 62 D CA -0.304 53.656 54.000 -0.067 0.000 0.840 62 D CB 1.434 42.212 40.800 -0.036 0.000 1.060 62 D HN 0.006 nan 8.370 nan 0.000 0.502 63 A N 3.074 125.550 122.820 -0.574 0.000 2.238 63 A HA 0.001 4.320 4.320 -0.001 0.000 0.208 63 A C 1.933 179.233 177.584 -0.473 0.000 1.177 63 A CA 0.465 51.965 52.037 -0.895 0.000 0.804 63 A CB -0.211 18.138 19.000 -1.085 0.000 0.823 63 A HN 0.595 nan 8.150 nan 0.000 0.482 64 T N 1.832 116.194 114.554 -0.319 0.000 2.624 64 T HA -0.131 4.219 4.350 -0.001 0.000 0.268 64 T C -0.209 174.303 174.700 -0.314 0.000 1.041 64 T CA 2.086 64.037 62.100 -0.248 0.000 1.159 64 T CB -1.036 67.736 68.868 -0.161 0.000 0.863 64 T HN 0.507 nan 8.240 nan 0.000 0.434 65 P HA 0.044 nan 4.420 nan 0.000 0.220 65 P C 1.247 178.029 177.300 -0.863 0.000 1.148 65 P CA 1.198 63.926 63.100 -0.620 0.000 0.803 65 P CB -0.161 31.095 31.700 -0.740 0.000 0.782 66 A N -0.221 122.082 122.820 -0.862 0.000 1.968 66 A HA -0.027 4.292 4.320 -0.001 0.000 0.217 66 A C 2.279 179.755 177.584 -0.180 0.000 1.169 66 A CA 0.957 52.745 52.037 -0.416 0.000 0.638 66 A CB -1.346 17.611 19.000 -0.071 0.000 0.812 66 A HN 0.138 nan 8.150 nan 0.000 0.446 67 L N -0.282 120.820 121.223 -0.203 0.000 2.341 67 L HA 0.033 4.373 4.340 -0.001 0.000 0.214 67 L C 0.325 177.141 176.870 -0.090 0.000 1.115 67 L CA -0.082 54.688 54.840 -0.117 0.000 0.820 67 L CB -0.298 41.684 42.059 -0.128 0.000 0.944 67 L HN 0.360 nan 8.230 nan 0.000 0.452 68 E N 0.888 121.017 120.200 -0.117 0.000 2.585 68 E HA 0.011 4.360 4.350 -0.001 0.000 0.252 68 E C 1.110 177.686 176.600 -0.039 0.000 0.981 68 E CA 0.642 56.997 56.400 -0.075 0.000 0.943 68 E CB 0.155 29.804 29.700 -0.086 0.000 0.923 68 E HN 0.372 nan 8.360 nan 0.000 0.486 69 G N 2.553 111.339 108.800 -0.023 0.000 2.166 69 G HA2 -0.355 3.605 3.960 -0.001 0.000 0.260 69 G HA3 -0.355 3.605 3.960 -0.001 0.000 0.260 69 G C 0.382 175.283 174.900 0.001 0.000 0.986 69 G CA 0.114 45.210 45.100 -0.007 0.000 0.683 69 G HN 0.785 nan 8.290 nan 0.000 0.527 70 A N -0.136 122.682 122.820 -0.002 0.000 2.477 70 A HA 0.537 4.857 4.320 -0.001 0.000 0.246 70 A C 1.129 178.723 177.584 0.018 0.000 1.078 70 A CA 0.716 52.759 52.037 0.011 0.000 0.770 70 A CB 0.342 19.348 19.000 0.011 0.000 1.011 70 A HN 0.267 nan 8.150 nan 0.000 0.494 71 D N 0.779 121.192 120.400 0.021 0.000 2.338 71 D HA 0.140 4.780 4.640 -0.001 0.000 0.208 71 D C -0.163 176.159 176.300 0.036 0.000 0.997 71 D CA 1.046 55.061 54.000 0.024 0.000 0.880 71 D CB 0.581 41.389 40.800 0.014 0.000 0.980 71 D HN 0.259 nan 8.370 nan 0.000 0.509 72 V N 1.321 121.257 119.914 0.036 0.000 2.760 72 V HA 0.311 4.431 4.120 -0.001 0.000 0.309 72 V C -0.482 175.648 176.094 0.060 0.000 1.077 72 V CA -0.802 61.528 62.300 0.050 0.000 0.910 72 V CB 3.011 34.843 31.823 0.016 0.000 1.008 72 V HN -0.260 nan 8.190 nan 0.000 0.424 73 V N 5.767 125.733 119.914 0.086 0.000 2.444 73 V HA 0.529 4.648 4.120 -0.001 0.000 0.294 73 V C -0.504 175.652 176.094 0.104 0.000 1.022 73 V CA -0.468 61.882 62.300 0.083 0.000 0.850 73 V CB 1.731 33.597 31.823 0.072 0.000 0.992 73 V HN 0.644 nan 8.190 nan 0.000 0.426 74 L N 5.962 127.241 121.223 0.094 0.000 2.296 74 L HA 0.615 4.955 4.340 -0.001 0.000 0.286 74 L C -0.591 176.330 176.870 0.084 0.000 1.023 74 L CA -0.391 54.508 54.840 0.099 0.000 0.812 74 L CB 1.781 43.895 42.059 0.091 0.000 1.223 74 L HN 0.492 nan 8.230 nan 0.000 0.421 75 I N 2.743 123.357 120.570 0.074 0.000 2.359 75 I HA 0.148 4.317 4.170 -0.001 0.000 0.284 75 I C 0.618 176.760 176.117 0.042 0.000 1.018 75 I CA 0.032 61.369 61.300 0.062 0.000 1.173 75 I CB 1.540 39.573 38.000 0.055 0.000 1.326 75 I HN 0.677 nan 8.210 nan 0.000 0.462 76 S N 3.519 119.244 115.700 0.041 0.000 2.593 76 S HA 0.378 4.848 4.470 -0.001 0.000 0.236 76 S C 0.740 175.349 174.600 0.015 0.000 0.991 76 S CA -0.531 57.683 58.200 0.024 0.000 0.963 76 S CB 0.401 63.615 63.200 0.024 0.000 0.865 76 S HN 0.584 nan 8.310 nan 0.000 0.488 77 A N 0.842 123.676 122.820 0.023 0.000 2.520 77 A HA 0.673 4.993 4.320 -0.001 0.000 0.235 77 A C 0.915 178.494 177.584 -0.008 0.000 1.065 77 A CA 0.505 52.551 52.037 0.015 0.000 0.764 77 A CB -0.414 18.611 19.000 0.042 0.000 1.002 77 A HN 1.323 nan 8.150 nan 0.000 0.502 78 G N -0.741 108.050 108.800 -0.016 0.000 2.323 78 G HA2 0.594 4.553 3.960 -0.001 0.000 0.291 78 G HA3 0.594 4.553 3.960 -0.001 0.000 0.291 78 G C -0.078 174.805 174.900 -0.028 0.000 1.278 78 G CA 0.247 45.328 45.100 -0.031 0.000 0.860 78 G HN 2.470 nan 8.290 nan 0.000 0.504 88 S N 1.077 116.817 115.700 0.066 0.000 2.368 88 S HA -0.158 4.311 4.470 -0.001 0.000 0.224 88 S C 1.369 176.051 174.600 0.137 0.000 1.029 88 S CA 2.125 60.386 58.200 0.102 0.000 0.988 88 S CB -0.112 63.128 63.200 0.066 0.000 0.838 88 S HN 0.308 nan 8.310 nan 0.000 0.462 89 D N 0.789 121.241 120.400 0.087 0.000 2.144 89 D HA -0.050 4.589 4.640 -0.001 0.000 0.200 89 D C 1.994 178.327 176.300 0.055 0.000 0.978 89 D CA 0.622 54.664 54.000 0.071 0.000 0.833 89 D CB -0.400 40.428 40.800 0.045 0.000 0.961 89 D HN 0.337 nan 8.370 nan 0.000 0.470 90 L N -0.136 121.120 121.223 0.055 0.000 1.989 90 L HA -0.174 4.166 4.340 -0.001 0.000 0.211 90 L C 2.186 179.065 176.870 0.014 0.000 1.071 90 L CA 1.542 56.400 54.840 0.031 0.000 0.749 90 L CB -0.897 41.184 42.059 0.038 0.000 0.890 90 L HN 0.124 nan 8.230 nan 0.000 0.431 91 F N 1.584 121.507 119.950 -0.046 0.000 2.095 91 F HA -0.284 4.243 4.527 -0.001 0.000 0.298 91 F C 2.378 178.108 175.800 -0.116 0.000 1.104 91 F CA 2.026 59.975 58.000 -0.086 0.000 1.232 91 F CB -0.505 38.448 39.000 -0.079 0.000 0.987 91 F HN 0.226 nan 8.300 nan 0.000 0.475 92 N N 0.409 119.020 118.700 -0.148 0.000 2.166 92 N HA -0.146 4.594 4.740 -0.001 0.000 0.186 92 N C 2.091 177.491 175.510 -0.183 0.000 1.019 92 N CA 1.577 54.533 53.050 -0.158 0.000 0.856 92 N CB -0.606 37.963 38.487 0.137 0.000 0.993 92 N HN 0.277 nan 8.380 nan 0.000 0.426 93 V N 2.042 121.880 119.914 -0.127 0.000 2.307 93 V HA -0.178 3.941 4.120 -0.001 0.000 0.245 93 V C 1.898 177.894 176.094 -0.164 0.000 1.045 93 V CA 1.384 63.629 62.300 -0.091 0.000 1.024 93 V CB -0.437 31.358 31.823 -0.047 0.000 0.651 93 V HN 0.290 nan 8.190 nan 0.000 0.449 94 N N 0.467 119.017 118.700 -0.250 0.000 2.188 94 N HA -0.088 4.652 4.740 -0.001 0.000 0.184 94 N C 1.879 177.152 175.510 -0.395 0.000 1.018 94 N CA 1.577 54.467 53.050 -0.267 0.000 0.858 94 N CB -0.540 37.816 38.487 -0.219 0.000 0.989 94 N HN 0.474 nan 8.380 nan 0.000 0.426 95 A N 0.616 122.980 122.820 -0.761 0.000 1.908 95 A HA -0.041 4.278 4.320 -0.001 0.000 0.218 95 A C 2.360 179.665 177.584 -0.464 0.000 1.181 95 A CA 1.986 53.431 52.037 -0.987 0.000 0.627 95 A CB -1.190 16.485 19.000 -2.207 0.000 0.818 95 A HN 0.362 nan 8.150 nan 0.000 0.445 96 G N -0.380 108.326 108.800 -0.156 0.000 2.422 96 G HA2 -0.099 3.861 3.960 -0.001 0.000 0.218 96 G HA3 -0.099 3.861 3.960 -0.001 0.000 0.218 96 G C 1.492 176.416 174.900 0.041 0.000 1.140 96 G CA 0.970 46.158 45.100 0.145 0.000 0.775 96 G HN 0.484 nan 8.290 nan 0.000 0.545 97 I N 0.383 120.933 120.570 -0.033 0.000 2.202 97 I HA -0.145 4.025 4.170 -0.001 0.000 0.242 97 I C 2.724 178.836 176.117 -0.009 0.000 1.091 97 I CA 0.509 61.802 61.300 -0.012 0.000 1.368 97 I CB -0.180 37.804 38.000 -0.027 0.000 1.058 97 I HN 0.016 nan 8.210 nan 0.000 0.410 98 V N 0.998 120.879 119.914 -0.055 0.000 2.343 98 V HA -0.300 3.820 4.120 -0.001 0.000 0.247 98 V C 2.516 178.609 176.094 -0.000 0.000 1.051 98 V CA 1.888 64.166 62.300 -0.037 0.000 1.036 98 V CB -0.713 31.061 31.823 -0.082 0.000 0.654 98 V HN 0.422 nan 8.190 nan 0.000 0.451 99 K N 0.479 120.897 120.400 0.030 0.000 2.057 99 K HA -0.253 4.067 4.320 -0.001 0.000 0.207 99 K C 2.189 178.817 176.600 0.048 0.000 1.049 99 K CA 1.848 58.182 56.287 0.080 0.000 0.931 99 K CB -0.312 32.311 32.500 0.205 0.000 0.714 99 K HN 0.496 nan 8.250 nan 0.000 0.440 100 N N 1.062 119.789 118.700 0.044 0.000 2.084 100 N HA -0.158 4.581 4.740 -0.001 0.000 0.190 100 N C 1.956 177.473 175.510 0.012 0.000 1.030 100 N CA 1.317 54.384 53.050 0.028 0.000 0.849 100 N CB -0.112 38.397 38.487 0.035 0.000 1.012 100 N HN 0.219 nan 8.380 nan 0.000 0.423 101 L N 0.593 121.828 121.223 0.019 0.000 2.093 101 L HA -0.086 4.254 4.340 -0.001 0.000 0.208 101 L C 2.466 179.335 176.870 -0.002 0.000 1.085 101 L CA 0.583 55.427 54.840 0.007 0.000 0.755 101 L CB -0.295 41.788 42.059 0.040 0.000 0.904 101 L HN -0.011 nan 8.230 nan 0.000 0.435 102 V N -0.282 119.638 119.914 0.010 0.000 2.515 102 V HA -0.292 3.828 4.120 -0.001 0.000 0.250 102 V C 2.436 178.533 176.094 0.006 0.000 1.058 102 V CA 1.729 64.036 62.300 0.012 0.000 1.064 102 V CB -0.495 31.336 31.823 0.014 0.000 0.675 102 V HN 0.539 nan 8.190 nan 0.000 0.461 103 Q N -0.157 119.644 119.800 0.001 0.000 2.079 103 Q HA -0.237 4.102 4.340 -0.001 0.000 0.200 103 Q C 2.317 178.306 176.000 -0.019 0.000 0.974 103 Q CA 1.671 57.471 55.803 -0.005 0.000 0.840 103 Q CB -0.081 28.655 28.738 -0.003 0.000 0.898 103 Q HN 0.692 nan 8.270 nan 0.000 0.430 104 Q N -0.326 119.453 119.800 -0.036 0.000 2.084 104 Q HA -0.145 4.195 4.340 -0.001 0.000 0.202 104 Q C 2.242 178.206 176.000 -0.059 0.000 0.978 104 Q CA 1.679 57.442 55.803 -0.067 0.000 0.844 104 Q CB -0.067 28.601 28.738 -0.116 0.000 0.898 104 Q HN 0.291 nan 8.270 nan 0.000 0.426 105 V N 1.330 121.221 119.914 -0.038 0.000 2.332 105 V HA -0.294 3.826 4.120 -0.001 0.000 0.248 105 V C 2.347 178.440 176.094 -0.003 0.000 1.055 105 V CA 1.910 64.200 62.300 -0.016 0.000 1.038 105 V CB -1.001 30.829 31.823 0.012 0.000 0.651 105 V HN 0.395 nan 8.190 nan 0.000 0.450 106 A N -0.465 122.358 122.820 0.005 0.000 1.969 106 A HA -0.232 4.088 4.320 -0.001 0.000 0.218 106 A C 2.356 179.941 177.584 0.002 0.000 1.169 106 A CA 2.031 54.077 52.037 0.015 0.000 0.635 106 A CB -0.395 18.617 19.000 0.020 0.000 0.810 106 A HN 0.561 nan 8.150 nan 0.000 0.445 107 K N -1.277 119.115 120.400 -0.013 0.000 2.076 107 K HA -0.061 4.258 4.320 -0.001 0.000 0.204 107 K C 1.665 178.250 176.600 -0.025 0.000 1.051 107 K CA 1.712 57.987 56.287 -0.020 0.000 0.949 107 K CB -0.078 32.403 32.500 -0.031 0.000 0.726 107 K HN 0.391 nan 8.250 nan 0.000 0.443 108 T N -0.389 114.144 114.554 -0.036 0.000 3.033 108 T HA 0.019 4.369 4.350 -0.001 0.000 0.248 108 T C 0.808 175.490 174.700 -0.030 0.000 1.040 108 T CA 0.696 62.770 62.100 -0.044 0.000 1.133 108 T CB 0.199 69.022 68.868 -0.074 0.000 0.895 108 T HN 0.517 nan 8.240 nan 0.000 0.465 109 C N 1.710 120.999 119.300 -0.019 0.000 3.465 109 C HA 0.485 4.945 4.460 -0.001 0.000 0.193 109 C C -1.730 173.269 174.990 0.014 0.000 1.515 109 C CA -1.933 57.083 59.018 -0.004 0.000 1.340 109 C CB 0.097 27.834 27.740 -0.005 0.000 1.928 109 C HN 0.189 nan 8.230 nan 0.000 0.510 110 P HA -0.124 nan 4.420 nan 0.000 0.225 110 P C 1.068 178.391 177.300 0.039 0.000 1.148 110 P CA 1.537 64.656 63.100 0.031 0.000 0.779 110 P CB 0.138 31.854 31.700 0.027 0.000 0.780 111 K N -0.619 119.799 120.400 0.030 0.000 2.404 111 K HA 0.268 4.588 4.320 -0.001 0.000 0.194 111 K C 1.040 177.668 176.600 0.046 0.000 1.023 111 K CA -0.258 56.048 56.287 0.032 0.000 1.094 111 K CB 0.176 32.689 32.500 0.021 0.000 0.841 111 K HN 0.074 nan 8.250 nan 0.000 0.523 112 A N 0.978 123.830 122.820 0.053 0.000 2.386 112 A HA 0.138 4.458 4.320 -0.001 0.000 0.248 112 A C 0.127 177.777 177.584 0.111 0.000 1.082 112 A CA -0.487 51.591 52.037 0.069 0.000 0.789 112 A CB 0.261 19.297 19.000 0.061 0.000 1.025 112 A HN 0.306 nan 8.150 nan 0.000 0.490 113 C N 1.466 120.851 119.300 0.142 0.000 2.585 113 C HA 0.413 4.872 4.460 -0.001 0.000 0.406 113 C C 0.374 175.520 174.990 0.260 0.000 1.312 113 C CA 0.076 59.251 59.018 0.261 0.000 1.924 113 C CB -1.450 26.462 27.740 0.286 0.000 2.578 113 C HN 0.566 nan 8.230 nan 0.000 0.580 114 I N 3.110 123.885 120.570 0.343 0.000 2.410 114 I HA 0.429 4.599 4.170 -0.001 0.000 0.286 114 I C 0.682 177.024 176.117 0.374 0.000 1.009 114 I CA 0.183 61.642 61.300 0.266 0.000 1.111 114 I CB 1.194 39.307 38.000 0.190 0.000 1.262 114 I HN 0.809 nan 8.210 nan 0.000 0.443 115 G N 7.534 116.510 108.800 0.294 0.000 2.384 115 G HA2 0.552 4.512 3.960 -0.001 0.000 0.316 115 G HA3 0.552 4.512 3.960 -0.001 0.000 0.316 115 G C -0.381 174.599 174.900 0.132 0.000 1.160 115 G CA -0.380 44.882 45.100 0.270 0.000 0.936 115 G HN 0.369 nan 8.290 nan 0.000 0.455 116 I N 4.128 124.750 120.570 0.087 0.000 2.301 116 I HA 0.220 4.389 4.170 -0.001 0.000 0.292 116 I C 0.857 176.959 176.117 -0.025 0.000 1.046 116 I CA -0.272 61.045 61.300 0.029 0.000 1.282 116 I CB 1.168 39.176 38.000 0.014 0.000 1.409 116 I HN 0.482 nan 8.210 nan 0.000 0.484 117 I N 3.477 124.039 120.570 -0.014 0.000 2.867 117 I HA -0.035 4.135 4.170 -0.001 0.000 0.265 117 I C 0.974 177.086 176.117 -0.009 0.000 1.162 117 I CA 0.496 61.781 61.300 -0.026 0.000 1.471 117 I CB 0.035 38.033 38.000 -0.003 0.000 1.123 117 I HN 0.475 nan 8.210 nan 0.000 0.440 118 T N 3.309 117.858 114.554 -0.009 0.000 2.866 118 T HA -0.022 4.327 4.350 -0.001 0.000 0.293 118 T C 0.276 174.967 174.700 -0.016 0.000 1.005 118 T CA 0.165 62.255 62.100 -0.016 0.000 1.162 118 T CB -0.183 68.665 68.868 -0.033 0.000 0.968 118 T HN 0.123 nan 8.240 nan 0.000 0.530 119 N N 3.956 122.653 118.700 -0.005 0.000 2.513 119 N HA 0.301 5.041 4.740 -0.001 0.000 0.274 119 N C -2.372 173.143 175.510 0.007 0.000 1.189 119 N CA -1.740 51.313 53.050 0.005 0.000 0.975 119 N CB 0.744 39.232 38.487 0.003 0.000 1.157 119 N HN 0.352 nan 8.380 nan 0.000 0.465 120 P HA 0.134 nan 4.420 nan 0.000 0.286 120 P C 0.879 178.171 177.300 -0.013 0.000 1.321 120 P CA -0.271 62.840 63.100 0.018 0.000 0.790 120 P CB 0.835 32.557 31.700 0.036 0.000 0.897 121 V N 3.352 123.246 119.914 -0.033 0.000 2.380 121 V HA -0.295 3.824 4.120 -0.001 0.000 0.251 121 V C 2.059 178.019 176.094 -0.224 0.000 1.063 121 V CA 1.974 64.209 62.300 -0.108 0.000 1.055 121 V CB -1.048 30.700 31.823 -0.124 0.000 0.657 121 V HN 0.494 nan 8.190 nan 0.000 0.455 122 N N -0.228 118.293 118.700 -0.298 0.000 2.205 122 N HA -0.136 4.604 4.740 -0.001 0.000 0.186 122 N C 1.803 177.311 175.510 -0.003 0.000 1.015 122 N CA 1.955 54.811 53.050 -0.323 0.000 0.862 122 N CB -0.377 38.001 38.487 -0.180 0.000 0.986 122 N HN 0.497 nan 8.380 nan 0.000 0.429 123 T N -0.984 113.561 114.554 -0.015 0.000 3.021 123 T HA -0.011 4.339 4.350 -0.001 0.000 0.245 123 T C 1.985 176.681 174.700 -0.007 0.000 1.028 123 T CA 1.283 63.403 62.100 0.034 0.000 1.139 123 T CB -0.247 68.681 68.868 0.100 0.000 0.884 123 T HN 0.465 nan 8.240 nan 0.000 0.457 124 T N 0.804 115.341 114.554 -0.029 0.000 2.915 124 T HA -0.017 4.333 4.350 -0.001 0.000 0.269 124 T C 2.000 176.636 174.700 -0.107 0.000 1.071 124 T CA 0.607 62.663 62.100 -0.075 0.000 1.132 124 T CB -0.802 68.018 68.868 -0.080 0.000 0.878 124 T HN 0.142 nan 8.240 nan 0.000 0.479 125 V N 1.944 121.778 119.914 -0.133 0.000 2.427 125 V HA -0.027 4.093 4.120 -0.001 0.000 0.248 125 V C 3.222 179.013 176.094 -0.505 0.000 1.051 125 V CA 1.450 63.603 62.300 -0.245 0.000 1.048 125 V CB -1.348 30.379 31.823 -0.160 0.000 0.666 125 V HN 0.682 nan 8.190 nan 0.000 0.456 126 A N -0.007 122.471 122.820 -0.570 0.000 1.933 126 A HA -0.169 4.150 4.320 -0.001 0.000 0.218 126 A C 2.172 179.684 177.584 -0.121 0.000 1.175 126 A CA 1.796 53.574 52.037 -0.433 0.000 0.628 126 A CB -0.506 18.408 19.000 -0.143 0.000 0.814 126 A HN 0.504 nan 8.150 nan 0.000 0.444 127 I N -0.237 120.292 120.570 -0.067 0.000 2.179 127 I HA -0.307 3.863 4.170 -0.001 0.000 0.242 127 I C 3.002 179.102 176.117 -0.029 0.000 1.088 127 I CA 1.130 62.438 61.300 0.014 0.000 1.357 127 I CB -0.376 37.630 38.000 0.011 0.000 1.051 127 I HN 0.364 nan 8.210 nan 0.000 0.409 128 A N 0.753 123.528 122.820 -0.075 0.000 1.883 128 A HA -0.212 4.108 4.320 -0.001 0.000 0.217 128 A C 2.555 180.065 177.584 -0.123 0.000 1.186 128 A CA 2.028 54.026 52.037 -0.065 0.000 0.624 128 A CB -0.957 18.017 19.000 -0.044 0.000 0.822 128 A HN 0.447 nan 8.150 nan 0.000 0.444 129 A N -0.503 122.195 122.820 -0.203 0.000 1.883 129 A HA -0.180 4.139 4.320 -0.001 0.000 0.217 129 A C 1.950 179.278 177.584 -0.427 0.000 1.186 129 A CA 1.837 53.583 52.037 -0.485 0.000 0.624 129 A CB -0.447 18.425 19.000 -0.212 0.000 0.822 129 A HN 0.466 nan 8.150 nan 0.000 0.444 130 E N -0.189 119.909 120.200 -0.169 0.000 2.106 130 E HA -0.084 4.265 4.350 -0.001 0.000 0.192 130 E C 2.227 178.785 176.600 -0.069 0.000 0.984 130 E CA 1.147 57.493 56.400 -0.090 0.000 0.806 130 E CB -0.634 29.064 29.700 -0.004 0.000 0.750 130 E HN 0.399 nan 8.360 nan 0.000 0.458 131 V N 1.509 121.391 119.914 -0.052 0.000 2.295 131 V HA -0.246 3.874 4.120 -0.001 0.000 0.246 131 V C 2.521 178.597 176.094 -0.029 0.000 1.049 131 V CA 1.452 63.737 62.300 -0.025 0.000 1.024 131 V CB -0.532 31.289 31.823 -0.003 0.000 0.648 131 V HN 0.184 nan 8.190 nan 0.000 0.447 132 L N -0.754 120.435 121.223 -0.056 0.000 2.141 132 L HA -0.164 4.175 4.340 -0.001 0.000 0.209 132 L C 2.544 179.437 176.870 0.038 0.000 1.094 132 L CA 1.553 56.398 54.840 0.009 0.000 0.763 132 L CB -0.537 41.566 42.059 0.072 0.000 0.908 132 L HN 0.263 nan 8.230 nan 0.000 0.437 133 K N 0.140 120.518 120.400 -0.037 0.000 2.057 133 K HA -0.168 4.152 4.320 -0.001 0.000 0.206 133 K C 2.150 178.767 176.600 0.029 0.000 1.050 133 K CA 1.274 57.580 56.287 0.032 0.000 0.935 133 K CB -0.033 32.452 32.500 -0.026 0.000 0.715 133 K HN 0.168 nan 8.250 nan 0.000 0.439 134 K N 0.246 120.648 120.400 0.004 0.000 2.147 134 K HA -0.095 4.224 4.320 -0.001 0.000 0.205 134 K C 1.875 178.483 176.600 0.013 0.000 1.049 134 K CA 1.208 57.499 56.287 0.006 0.000 0.936 134 K CB -0.015 32.483 32.500 -0.003 0.000 0.722 134 K HN 0.123 nan 8.250 nan 0.000 0.446 135 A N 0.155 122.986 122.820 0.018 0.000 2.206 135 A HA 0.141 4.460 4.320 -0.001 0.000 0.211 135 A C 1.388 178.991 177.584 0.031 0.000 1.158 135 A CA 0.862 52.912 52.037 0.021 0.000 0.761 135 A CB -0.342 18.671 19.000 0.022 0.000 0.801 135 A HN 0.407 nan 8.150 nan 0.000 0.473 136 G N -1.271 107.555 108.800 0.045 0.000 2.160 136 G HA2 -0.219 3.740 3.960 -0.001 0.000 0.251 136 G HA3 -0.219 3.740 3.960 -0.001 0.000 0.251 136 G C 0.720 175.657 174.900 0.060 0.000 1.008 136 G CA 0.942 46.073 45.100 0.051 0.000 0.724 136 G HN 1.701 nan 8.290 nan 0.000 0.514 137 V N -3.595 116.369 119.914 0.083 0.000 3.253 137 V HA 0.543 4.662 4.120 -0.001 0.000 0.320 137 V C 0.666 176.842 176.094 0.136 0.000 1.442 137 V CA -0.611 61.739 62.300 0.083 0.000 1.097 137 V CB -0.258 31.602 31.823 0.062 0.000 1.008 137 V HN 0.598 nan 8.190 nan 0.000 0.463 138 Y N 2.820 123.127 120.300 0.011 0.000 2.569 138 Y HA 0.473 5.022 4.550 -0.001 0.000 0.332 138 Y C -0.157 175.745 175.900 0.003 0.000 1.120 138 Y CA -0.559 57.549 58.100 0.014 0.000 1.416 138 Y CB 0.581 39.054 38.460 0.022 0.000 1.210 138 Y HN 0.469 nan 8.280 nan 0.000 0.528 139 D N 5.881 126.103 120.400 -0.296 0.000 2.471 139 D HA 0.138 4.777 4.640 -0.001 0.000 0.245 139 D C 0.524 176.449 176.300 -0.626 0.000 1.116 139 D CA -0.570 53.187 54.000 -0.406 0.000 0.853 139 D CB 1.047 41.755 40.800 -0.154 0.000 1.123 139 D HN 0.737 nan 8.370 nan 0.000 0.540 140 K N 2.806 122.719 120.400 -0.811 0.000 2.362 140 K HA -0.049 4.270 4.320 -0.001 0.000 0.200 140 K C 0.341 176.743 176.600 -0.329 0.000 1.046 140 K CA 0.934 56.853 56.287 -0.613 0.000 0.952 140 K CB -0.071 32.151 32.500 -0.463 0.000 0.753 140 K HN 0.247 nan 8.250 nan 0.000 0.466 141 N N 0.391 118.928 118.700 -0.272 0.000 2.467 141 N HA 0.009 4.748 4.740 -0.001 0.000 0.184 141 N C 0.543 175.903 175.510 -0.249 0.000 1.106 141 N CA 0.349 53.282 53.050 -0.196 0.000 0.892 141 N CB 0.270 38.703 38.487 -0.090 0.000 0.969 141 N HN 0.236 nan 8.380 nan 0.000 0.454 142 K N 0.165 120.404 120.400 -0.269 0.000 2.438 142 K HA 0.176 4.495 4.320 -0.001 0.000 0.206 142 K C -0.878 175.625 176.600 -0.162 0.000 1.081 142 K CA -0.191 56.028 56.287 -0.113 0.000 1.053 142 K CB 0.913 33.433 32.500 0.034 0.000 0.908 142 K HN -0.015 nan 8.250 nan 0.000 0.556 143 L N 0.968 121.968 121.223 -0.371 0.000 2.325 143 L HA 0.514 4.854 4.340 -0.001 0.000 0.281 143 L C -1.539 175.136 176.870 -0.325 0.000 1.004 143 L CA -0.457 54.317 54.840 -0.110 0.000 0.823 143 L CB 0.574 42.732 42.059 0.164 0.000 1.236 143 L HN -0.132 nan 8.230 nan 0.000 0.415 144 F N 2.875 122.924 119.950 0.164 0.000 2.540 144 F HA 0.688 5.215 4.527 -0.001 0.000 0.317 144 F C 0.869 176.681 175.800 0.019 0.000 1.104 144 F CA -0.776 57.294 58.000 0.117 0.000 0.913 144 F CB 2.131 41.238 39.000 0.178 0.000 1.170 144 F HN 0.596 nan 8.300 nan 0.000 0.450 145 G N 1.695 110.619 108.800 0.207 0.000 2.339 145 G HA2 0.466 4.425 3.960 -0.001 0.000 0.287 145 G HA3 0.466 4.425 3.960 -0.001 0.000 0.287 145 G C -0.868 173.910 174.900 -0.203 0.000 1.163 145 G CA -0.465 44.667 45.100 0.052 0.000 0.872 145 G HN 0.480 nan 8.290 nan 0.000 0.464 146 V N 3.150 122.852 119.914 -0.353 0.000 2.387 146 V HA 0.173 4.293 4.120 -0.001 0.000 0.260 146 V C 1.319 177.034 176.094 -0.632 0.000 1.054 146 V CA 0.435 62.381 62.300 -0.591 0.000 0.967 146 V CB 0.568 32.135 31.823 -0.427 0.000 1.036 146 V HN 0.956 nan 8.190 nan 0.000 0.481 147 T N -0.881 113.321 114.554 -0.586 0.000 3.134 147 T HA -0.016 4.334 4.350 -0.001 0.000 0.260 147 T C 1.462 176.001 174.700 -0.269 0.000 1.027 147 T CA 0.247 61.978 62.100 -0.615 0.000 0.913 147 T CB 0.065 68.730 68.868 -0.339 0.000 1.046 147 T HN 0.514 nan 8.240 nan 0.000 0.553 148 T N 2.477 116.892 114.554 -0.232 0.000 2.849 148 T HA -0.041 4.309 4.350 -0.001 0.000 0.270 148 T C 1.627 176.308 174.700 -0.033 0.000 1.066 148 T CA 0.879 62.930 62.100 -0.082 0.000 1.130 148 T CB -0.412 68.445 68.868 -0.017 0.000 0.864 148 T HN 0.248 nan 8.240 nan 0.000 0.481 149 L N 1.790 123.009 121.223 -0.005 0.000 2.127 149 L HA -0.093 4.247 4.340 -0.001 0.000 0.211 149 L C 1.683 178.567 176.870 0.023 0.000 1.089 149 L CA 1.757 56.616 54.840 0.031 0.000 0.757 149 L CB -0.671 41.439 42.059 0.085 0.000 0.899 149 L HN 0.108 nan 8.230 nan 0.000 0.434 150 D N -0.642 119.801 120.400 0.071 0.000 2.178 150 D HA -0.148 4.491 4.640 -0.001 0.000 0.202 150 D C 2.231 178.516 176.300 -0.026 0.000 0.974 150 D CA 1.306 55.325 54.000 0.030 0.000 0.841 150 D CB 0.018 40.861 40.800 0.072 0.000 0.953 150 D HN 0.342 nan 8.370 nan 0.000 0.478 151 I N 1.483 122.039 120.570 -0.024 0.000 2.202 151 I HA -0.185 3.985 4.170 -0.001 0.000 0.242 151 I C 2.542 178.618 176.117 -0.068 0.000 1.091 151 I CA 0.654 61.935 61.300 -0.032 0.000 1.368 151 I CB -0.475 37.520 38.000 -0.010 0.000 1.058 151 I HN 0.062 nan 8.210 nan 0.000 0.410 152 I N -1.226 119.298 120.570 -0.076 0.000 2.315 152 I HA -0.191 3.978 4.170 -0.001 0.000 0.248 152 I C 2.574 178.560 176.117 -0.218 0.000 1.117 152 I CA 1.249 62.485 61.300 -0.106 0.000 1.404 152 I CB -0.499 37.460 38.000 -0.069 0.000 1.071 152 I HN 0.049 nan 8.210 nan 0.000 0.419 153 R N 1.384 121.716 120.500 -0.281 0.000 2.073 153 R HA -0.093 4.247 4.340 -0.001 0.000 0.234 153 R C 2.576 178.392 176.300 -0.808 0.000 1.134 153 R CA 1.968 57.688 56.100 -0.633 0.000 0.952 153 R CB -0.489 29.556 30.300 -0.425 0.000 0.850 153 R HN 0.405 nan 8.270 nan 0.000 0.433 154 S N 0.762 116.256 115.700 -0.343 0.000 2.370 154 S HA -0.140 4.330 4.470 -0.001 0.000 0.226 154 S C 1.502 176.026 174.600 -0.128 0.000 1.033 154 S CA 1.536 59.645 58.200 -0.152 0.000 1.011 154 S CB -0.420 62.750 63.200 -0.050 0.000 0.852 154 S HN 0.433 nan 8.310 nan 0.000 0.457 155 N N 0.525 119.143 118.700 -0.136 0.000 2.084 155 N HA -0.101 4.638 4.740 -0.001 0.000 0.190 155 N C 1.714 177.178 175.510 -0.077 0.000 1.030 155 N CA 1.619 54.629 53.050 -0.067 0.000 0.849 155 N CB -0.291 38.161 38.487 -0.058 0.000 1.012 155 N HN 0.291 nan 8.380 nan 0.000 0.423 156 T N 0.858 115.293 114.554 -0.199 0.000 2.684 156 T HA -0.102 4.247 4.350 -0.001 0.000 0.267 156 T C 1.434 176.142 174.700 0.013 0.000 1.036 156 T CA 1.156 63.166 62.100 -0.150 0.000 1.148 156 T CB -0.310 68.386 68.868 -0.287 0.000 0.863 156 T HN 0.146 nan 8.240 nan 0.000 0.436 157 F N 0.757 120.719 119.950 0.020 0.000 2.206 157 F HA 0.067 4.593 4.527 -0.001 0.000 0.298 157 F C 2.451 178.280 175.800 0.048 0.000 1.090 157 F CA -0.476 57.536 58.000 0.020 0.000 1.323 157 F CB -1.405 37.595 39.000 -0.000 0.000 1.028 157 F HN -0.016 nan 8.300 nan 0.000 0.492 158 V N 0.086 120.133 119.914 0.223 0.000 2.358 158 V HA -0.244 3.875 4.120 -0.001 0.000 0.246 158 V C 2.639 178.841 176.094 0.180 0.000 1.047 158 V CA 1.653 64.095 62.300 0.238 0.000 1.035 158 V CB -1.286 30.682 31.823 0.241 0.000 0.658 158 V HN 0.322 nan 8.190 nan 0.000 0.452 159 A N -0.478 122.414 122.820 0.119 0.000 1.902 159 A HA -0.284 4.035 4.320 -0.001 0.000 0.217 159 A C 2.289 179.922 177.584 0.082 0.000 1.181 159 A CA 2.087 54.173 52.037 0.081 0.000 0.623 159 A CB -0.494 18.536 19.000 0.049 0.000 0.818 159 A HN 0.633 nan 8.150 nan 0.000 0.443 160 E N -0.605 119.660 120.200 0.108 0.000 2.047 160 E HA -0.192 4.157 4.350 -0.001 0.000 0.191 160 E C 1.941 178.594 176.600 0.087 0.000 0.987 160 E CA 1.348 57.807 56.400 0.097 0.000 0.799 160 E CB -0.202 29.576 29.700 0.129 0.000 0.752 160 E HN 0.448 nan 8.360 nan 0.000 0.449 161 L N 1.134 122.426 121.223 0.115 0.000 2.046 161 L HA -0.131 4.209 4.340 -0.001 0.000 0.208 161 L C 1.669 178.582 176.870 0.071 0.000 1.077 161 L CA 1.782 56.683 54.840 0.102 0.000 0.747 161 L CB -0.008 42.145 42.059 0.157 0.000 0.896 161 L HN -0.053 nan 8.230 nan 0.000 0.432 162 K N -0.198 120.243 120.400 0.068 0.000 2.358 162 K HA 0.341 4.661 4.320 -0.001 0.000 0.197 162 K C 0.922 177.524 176.600 0.003 0.000 1.025 162 K CA 0.616 56.909 56.287 0.010 0.000 1.104 162 K CB 0.050 32.529 32.500 -0.034 0.000 0.855 162 K HN 0.394 nan 8.250 nan 0.000 0.531 163 G N 2.989 111.802 108.800 0.021 0.000 2.295 163 G HA2 -0.240 3.719 3.960 -0.001 0.000 0.287 163 G HA3 -0.240 3.719 3.960 -0.001 0.000 0.287 163 G C -0.231 174.675 174.900 0.010 0.000 1.055 163 G CA 0.311 45.420 45.100 0.014 0.000 0.922 163 G HN 0.068 nan 8.290 nan 0.000 0.503 164 K N -0.201 120.209 120.400 0.018 0.000 2.166 164 K HA 0.406 4.726 4.320 -0.001 0.000 0.245 164 K C 0.739 177.349 176.600 0.017 0.000 0.967 164 K CA -0.780 55.515 56.287 0.014 0.000 0.863 164 K CB 0.907 33.417 32.500 0.017 0.000 1.107 164 K HN 0.470 nan 8.250 nan 0.000 0.436 165 Q N 2.581 122.388 119.800 0.012 0.000 2.262 165 Q HA 0.024 4.364 4.340 -0.001 0.000 0.272 165 Q C -1.423 174.585 176.000 0.013 0.000 1.076 165 Q CA -1.374 54.435 55.803 0.011 0.000 0.905 165 Q CB 0.371 29.114 28.738 0.007 0.000 1.182 165 Q HN 0.218 nan 8.270 nan 0.000 0.390 166 P HA -0.144 nan 4.420 nan 0.000 0.220 166 P C 1.009 178.310 177.300 0.002 0.000 1.148 166 P CA 1.125 64.230 63.100 0.009 0.000 0.803 166 P CB 0.188 31.891 31.700 0.005 0.000 0.782 167 G N 0.180 108.982 108.800 0.002 0.000 2.598 167 G HA2 -0.146 3.814 3.960 -0.001 0.000 0.215 167 G HA3 -0.146 3.814 3.960 -0.001 0.000 0.215 167 G C 1.336 176.238 174.900 0.004 0.000 1.131 167 G CA 0.302 45.402 45.100 0.001 0.000 0.785 167 G HN 0.213 nan 8.290 nan 0.000 0.539 168 E N -0.178 120.026 120.200 0.008 0.000 2.481 168 E HA 0.139 4.489 4.350 -0.001 0.000 0.198 168 E C 0.225 176.835 176.600 0.016 0.000 1.027 168 E CA -0.051 56.355 56.400 0.010 0.000 0.900 168 E CB 0.954 30.659 29.700 0.009 0.000 0.993 168 E HN 0.185 nan 8.360 nan 0.000 0.482 169 V N 2.508 122.433 119.914 0.019 0.000 2.439 169 V HA 0.191 4.310 4.120 -0.001 0.000 0.282 169 V C 0.152 176.261 176.094 0.025 0.000 1.039 169 V CA -0.259 62.059 62.300 0.030 0.000 0.913 169 V CB 1.697 33.544 31.823 0.040 0.000 0.983 169 V HN -0.047 nan 8.190 nan 0.000 0.460 170 E N 3.502 123.723 120.200 0.034 0.000 2.241 170 E HA 0.430 4.779 4.350 -0.001 0.000 0.263 170 E C -1.366 175.260 176.600 0.043 0.000 0.882 170 E CA -0.438 55.980 56.400 0.030 0.000 0.769 170 E CB 2.356 32.073 29.700 0.028 0.000 1.185 170 E HN 0.369 nan 8.360 nan 0.000 0.415 171 V N 4.805 124.739 119.914 0.034 0.000 2.370 171 V HA 0.317 4.437 4.120 -0.001 0.000 0.283 171 V C -2.232 173.881 176.094 0.033 0.000 1.023 171 V CA -2.113 60.211 62.300 0.040 0.000 0.857 171 V CB 1.485 33.323 31.823 0.024 0.000 0.985 171 V HN 0.410 nan 8.190 nan 0.000 0.443 172 P HA 0.280 nan 4.420 nan 0.000 0.271 172 P C -0.912 176.407 177.300 0.032 0.000 1.216 172 P CA -0.039 63.088 63.100 0.045 0.000 0.776 172 P CB 0.850 32.586 31.700 0.059 0.000 0.881 173 V N 4.520 124.447 119.914 0.021 0.000 2.638 173 V HA 0.529 4.649 4.120 -0.001 0.000 0.306 173 V C 0.355 176.436 176.094 -0.022 0.000 1.052 173 V CA -0.580 61.721 62.300 0.001 0.000 0.885 173 V CB 1.519 33.340 31.823 -0.004 0.000 0.999 173 V HN 0.467 nan 8.190 nan 0.000 0.424 174 I N 1.206 121.742 120.570 -0.055 0.000 3.206 174 I HA 1.069 5.238 4.170 -0.001 0.000 0.313 174 I C 0.664 176.580 176.117 -0.335 0.000 1.103 174 I CA -0.078 61.129 61.300 -0.156 0.000 0.985 174 I CB 2.207 40.191 38.000 -0.027 0.000 1.240 174 I HN 0.930 nan 8.210 nan 0.000 0.464 175 G N 1.331 109.605 108.800 -0.877 0.000 2.848 175 G HA2 0.134 4.093 3.960 -0.001 0.000 0.246 175 G HA3 0.134 4.093 3.960 -0.001 0.000 0.246 175 G C -0.011 174.641 174.900 -0.413 0.000 1.374 175 G CA -0.073 44.515 45.100 -0.853 0.000 0.982 175 G HN 1.525 nan 8.290 nan 0.000 0.563 176 G N -2.508 106.181 108.800 -0.185 0.000 3.222 176 G HA2 0.557 4.516 3.960 -0.001 0.000 0.263 176 G HA3 0.557 4.516 3.960 -0.001 0.000 0.263 176 G C -0.222 174.597 174.900 -0.135 0.000 1.312 176 G CA 0.812 45.798 45.100 -0.190 0.000 0.934 176 G HN 1.213 nan 8.290 nan 0.000 0.577 177 H N -0.975 117.907 119.070 -0.313 0.000 2.674 177 H HA 0.541 5.097 4.556 -0.001 0.000 0.274 177 H C -0.020 175.213 175.328 -0.158 0.000 1.121 177 H CA -0.020 55.888 56.048 -0.233 0.000 1.132 177 H CB 0.216 29.808 29.762 -0.282 0.000 1.606 177 H HN 0.352 nan 8.280 nan 0.000 0.558 178 S N -0.514 115.089 115.700 -0.163 0.000 2.571 178 S HA 0.536 5.006 4.470 -0.001 0.000 0.284 178 S C 0.754 175.290 174.600 -0.108 0.000 1.128 178 S CA 0.060 58.160 58.200 -0.167 0.000 0.970 178 S CB 0.541 63.660 63.200 -0.136 0.000 1.039 178 S HN 0.805 nan 8.310 nan 0.000 0.485 179 G N 3.093 111.833 108.800 -0.100 0.000 2.685 179 G HA2 -0.333 3.626 3.960 -0.001 0.000 0.329 179 G HA3 -0.333 3.626 3.960 -0.001 0.000 0.329 179 G C 1.165 176.037 174.900 -0.046 0.000 1.271 179 G CA 1.405 46.466 45.100 -0.064 0.000 1.003 179 G HN 1.888 nan 8.290 nan 0.000 0.549 180 V N -0.523 119.369 119.914 -0.037 0.000 3.305 180 V HA 0.159 4.279 4.120 -0.001 0.000 0.269 180 V C 2.685 178.762 176.094 -0.028 0.000 1.157 180 V CA 2.800 65.083 62.300 -0.029 0.000 1.157 180 V CB -0.992 30.814 31.823 -0.028 0.000 0.772 180 V HN 1.560 nan 8.190 nan 0.000 0.498 181 T N -1.603 112.931 114.554 -0.033 0.000 3.113 181 T HA 0.281 4.630 4.350 -0.001 0.000 0.256 181 T C 0.650 175.319 174.700 -0.052 0.000 1.131 181 T CA 0.216 62.298 62.100 -0.029 0.000 1.074 181 T CB -0.689 68.163 68.868 -0.027 0.000 0.944 181 T HN 0.495 nan 8.240 nan 0.000 0.516 182 I N 2.194 122.736 120.570 -0.047 0.000 2.337 182 I HA 0.368 4.538 4.170 -0.001 0.000 0.291 182 I C -0.633 175.473 176.117 -0.018 0.000 1.046 182 I CA -0.857 60.420 61.300 -0.039 0.000 1.324 182 I CB 1.256 39.237 38.000 -0.030 0.000 1.409 182 I HN 0.099 nan 8.210 nan 0.000 0.494 183 L N 10.661 131.869 121.223 -0.024 0.000 2.417 183 L HA 0.563 4.903 4.340 -0.001 0.000 0.259 183 L C -2.554 174.326 176.870 0.016 0.000 1.023 183 L CA -2.174 52.669 54.840 0.006 0.000 0.901 183 L CB 1.023 43.079 42.059 -0.005 0.000 1.227 183 L HN 0.236 nan 8.230 nan 0.000 0.454 184 P HA 0.167 nan 4.420 nan 0.000 0.282 184 P C -0.511 176.799 177.300 0.018 0.000 1.262 184 P CA -0.111 62.996 63.100 0.012 0.000 0.773 184 P CB 0.931 32.627 31.700 -0.005 0.000 0.879 185 L N 4.895 126.134 121.223 0.027 0.000 2.423 185 L HA 0.178 4.518 4.340 -0.001 0.000 0.249 185 L C 1.826 178.716 176.870 0.033 0.000 1.276 185 L CA -0.330 54.537 54.840 0.045 0.000 1.199 185 L CB -0.438 41.659 42.059 0.063 0.000 1.407 185 L HN 0.323 nan 8.230 nan 0.000 0.410 186 L N 0.391 121.593 121.223 -0.034 0.000 2.191 186 L HA -0.185 4.154 4.340 -0.001 0.000 0.212 186 L C 2.608 179.555 176.870 0.128 0.000 1.103 186 L CA 1.335 56.113 54.840 -0.103 0.000 0.769 186 L CB -0.331 41.408 42.059 -0.534 0.000 0.908 186 L HN 0.726 nan 8.230 nan 0.000 0.438 187 S N -1.047 114.716 115.700 0.105 0.000 2.547 187 S HA -0.154 4.316 4.470 -0.001 0.000 0.235 187 S C 1.540 176.220 174.600 0.133 0.000 0.980 187 S CA 0.589 58.877 58.200 0.146 0.000 0.941 187 S CB -0.119 63.147 63.200 0.110 0.000 0.763 187 S HN 0.553 nan 8.310 nan 0.000 0.532 188 Q N 0.533 120.405 119.800 0.120 0.000 2.219 188 Q HA 0.310 4.650 4.340 -0.001 0.000 0.209 188 Q C -0.807 175.255 176.000 0.102 0.000 0.854 188 Q CA -0.192 55.670 55.803 0.098 0.000 0.960 188 Q CB 1.097 29.884 28.738 0.082 0.000 1.116 188 Q HN 0.379 nan 8.270 nan 0.000 0.500 189 V N 3.542 123.543 119.914 0.145 0.000 2.427 189 V HA 0.179 4.299 4.120 -0.001 0.000 0.268 189 V C -2.154 173.992 176.094 0.087 0.000 1.046 189 V CA -1.510 60.872 62.300 0.136 0.000 0.970 189 V CB 0.408 32.368 31.823 0.229 0.000 1.001 189 V HN 0.059 nan 8.190 nan 0.000 0.476 190 P HA 0.335 nan 4.420 nan 0.000 0.275 190 P C 0.874 178.178 177.300 0.007 0.000 1.228 190 P CA 0.662 63.780 63.100 0.030 0.000 0.786 190 P CB 0.930 32.646 31.700 0.026 0.000 0.927 191 G N 0.397 109.189 108.800 -0.014 0.000 2.143 191 G HA2 -0.141 3.819 3.960 -0.001 0.000 0.248 191 G HA3 -0.141 3.819 3.960 -0.001 0.000 0.248 191 G C -0.178 174.674 174.900 -0.080 0.000 0.991 191 G CA 0.041 45.119 45.100 -0.036 0.000 0.689 191 G HN 0.522 nan 8.290 nan 0.000 0.522 192 V N -0.604 119.240 119.914 -0.117 0.000 2.971 192 V HA 0.875 4.995 4.120 -0.001 0.000 0.309 192 V C -0.042 175.830 176.094 -0.370 0.000 1.130 192 V CA -0.195 61.936 62.300 -0.281 0.000 0.964 192 V CB 2.039 33.671 31.823 -0.319 0.000 1.029 192 V HN 0.901 nan 8.190 nan 0.000 0.427 193 S N 2.582 117.963 115.700 -0.533 0.000 2.549 193 S HA 0.890 5.360 4.470 -0.001 0.000 0.280 193 S C -1.702 172.539 174.600 -0.599 0.000 1.109 193 S CA -0.344 57.621 58.200 -0.391 0.000 0.905 193 S CB 1.274 64.372 63.200 -0.170 0.000 1.081 193 S HN 0.426 nan 8.310 nan 0.000 0.477 194 F N 1.895 121.830 119.950 -0.026 0.000 2.540 194 F HA 0.447 4.973 4.527 -0.001 0.000 0.317 194 F C 1.036 176.805 175.800 -0.052 0.000 1.104 194 F CA -0.677 57.298 58.000 -0.042 0.000 0.913 194 F CB 2.063 41.026 39.000 -0.062 0.000 1.170 194 F HN 0.670 nan 8.300 nan 0.000 0.450 195 T N -1.776 112.859 114.554 0.135 0.000 2.802 195 T HA 0.130 4.479 4.350 -0.001 0.000 0.305 195 T C 0.980 175.692 174.700 0.020 0.000 1.053 195 T CA -0.424 61.711 62.100 0.058 0.000 1.058 195 T CB 0.806 69.693 68.868 0.031 0.000 0.988 195 T HN 0.750 nan 8.240 nan 0.000 0.539 196 E N 0.102 120.295 120.200 -0.011 0.000 2.085 196 E HA -0.222 4.128 4.350 -0.001 0.000 0.194 196 E C 2.191 178.737 176.600 -0.091 0.000 0.994 196 E CA 1.214 57.576 56.400 -0.063 0.000 0.801 196 E CB -0.139 29.552 29.700 -0.015 0.000 0.743 196 E HN 0.702 nan 8.360 nan 0.000 0.453 197 Q N 1.246 121.022 119.800 -0.041 0.000 2.096 197 Q HA -0.198 4.142 4.340 -0.001 0.000 0.204 197 Q C 1.640 177.603 176.000 -0.061 0.000 0.982 197 Q CA 1.704 57.483 55.803 -0.040 0.000 0.850 197 Q CB 0.006 28.735 28.738 -0.015 0.000 0.901 197 Q HN 0.283 nan 8.270 nan 0.000 0.422 198 E N -1.169 119.012 120.200 -0.031 0.000 2.072 198 E HA -0.131 4.218 4.350 -0.001 0.000 0.191 198 E C 1.975 178.487 176.600 -0.147 0.000 0.985 198 E CA 1.212 57.602 56.400 -0.015 0.000 0.801 198 E CB 0.034 29.816 29.700 0.137 0.000 0.750 198 E HN 0.173 nan 8.360 nan 0.000 0.452 199 V N 1.334 121.102 119.914 -0.244 0.000 2.287 199 V HA -0.301 3.819 4.120 -0.001 0.000 0.248 199 V C 2.301 178.090 176.094 -0.509 0.000 1.053 199 V CA 1.982 63.983 62.300 -0.499 0.000 1.027 199 V CB -0.668 30.748 31.823 -0.678 0.000 0.646 199 V HN 0.336 nan 8.190 nan 0.000 0.447 200 A N -0.350 122.232 122.820 -0.397 0.000 1.898 200 A HA -0.218 4.102 4.320 -0.001 0.000 0.216 200 A C 1.990 179.521 177.584 -0.088 0.000 1.181 200 A CA 1.929 53.861 52.037 -0.175 0.000 0.620 200 A CB -0.548 18.424 19.000 -0.046 0.000 0.819 200 A HN 0.548 nan 8.150 nan 0.000 0.442 201 D N 0.032 120.371 120.400 -0.101 0.000 2.097 201 D HA -0.074 4.566 4.640 -0.001 0.000 0.197 201 D C 1.984 178.224 176.300 -0.100 0.000 0.984 201 D CA 0.923 54.874 54.000 -0.081 0.000 0.826 201 D CB -0.369 40.389 40.800 -0.070 0.000 0.973 201 D HN 0.412 nan 8.370 nan 0.000 0.460 202 L N 0.645 121.792 121.223 -0.127 0.000 2.046 202 L HA -0.161 4.178 4.340 -0.001 0.000 0.208 202 L C 2.499 179.327 176.870 -0.069 0.000 1.077 202 L CA 1.178 55.950 54.840 -0.113 0.000 0.747 202 L CB -0.567 41.384 42.059 -0.180 0.000 0.896 202 L HN 0.038 nan 8.230 nan 0.000 0.432 203 T N -0.727 113.778 114.554 -0.080 0.000 2.684 203 T HA -0.263 4.087 4.350 -0.001 0.000 0.267 203 T C 1.915 176.632 174.700 0.030 0.000 1.036 203 T CA 1.544 63.651 62.100 0.012 0.000 1.148 203 T CB -0.115 68.826 68.868 0.122 0.000 0.863 203 T HN 0.232 nan 8.240 nan 0.000 0.436 204 K N 0.759 121.166 120.400 0.011 0.000 2.032 204 K HA -0.113 4.206 4.320 -0.001 0.000 0.209 204 K C 2.536 179.116 176.600 -0.032 0.000 1.048 204 K CA 1.290 57.575 56.287 -0.004 0.000 0.927 204 K CB -0.081 32.410 32.500 -0.014 0.000 0.712 204 K HN 0.131 nan 8.250 nan 0.000 0.441 205 R N 0.565 121.021 120.500 -0.074 0.000 2.081 205 R HA -0.078 4.261 4.340 -0.001 0.000 0.235 205 R C 2.224 178.516 176.300 -0.013 0.000 1.131 205 R CA 1.571 57.583 56.100 -0.147 0.000 0.960 205 R CB -0.218 29.866 30.300 -0.360 0.000 0.856 205 R HN 0.223 nan 8.270 nan 0.000 0.436 206 I N 0.688 121.316 120.570 0.097 0.000 2.226 206 I HA -0.283 3.886 4.170 -0.001 0.000 0.245 206 I C 2.311 178.477 176.117 0.082 0.000 1.100 206 I CA 1.390 62.805 61.300 0.192 0.000 1.374 206 I CB -0.244 37.854 38.000 0.164 0.000 1.057 206 I HN 0.308 nan 8.210 nan 0.000 0.413 207 Q N 0.431 120.252 119.800 0.035 0.000 2.226 207 Q HA -0.170 4.170 4.340 -0.001 0.000 0.204 207 Q C 1.008 176.997 176.000 -0.019 0.000 0.975 207 Q CA 1.397 57.200 55.803 -0.001 0.000 0.866 207 Q CB -0.160 28.577 28.738 -0.001 0.000 0.915 207 Q HN 0.588 nan 8.270 nan 0.000 0.440 208 N N -0.845 117.849 118.700 -0.010 0.000 2.187 208 N HA 0.189 4.928 4.740 -0.001 0.000 0.212 208 N C 0.870 176.373 175.510 -0.011 0.000 1.152 208 N CA 0.284 53.320 53.050 -0.024 0.000 0.872 208 N CB 0.643 39.111 38.487 -0.031 0.000 1.025 208 N HN 0.126 nan 8.380 nan 0.000 0.514 209 A N 0.604 123.442 122.820 0.029 0.000 1.940 209 A HA -0.079 4.241 4.320 -0.001 0.000 0.219 209 A C 2.298 179.903 177.584 0.036 0.000 1.176 209 A CA 1.923 54.007 52.037 0.078 0.000 0.631 209 A CB -1.120 18.009 19.000 0.214 0.000 0.814 209 A HN 0.375 nan 8.150 nan 0.000 0.446 210 G N -1.110 107.685 108.800 -0.009 0.000 2.421 210 G HA2 -0.166 3.793 3.960 -0.001 0.000 0.216 210 G HA3 -0.166 3.793 3.960 -0.001 0.000 0.216 210 G C 1.568 176.454 174.900 -0.024 0.000 1.171 210 G CA 1.622 46.702 45.100 -0.032 0.000 0.775 210 G HN 0.435 nan 8.290 nan 0.000 0.543 211 T N 0.393 114.930 114.554 -0.028 0.000 2.788 211 T HA -0.082 4.268 4.350 -0.001 0.000 0.268 211 T C 2.079 176.769 174.700 -0.016 0.000 1.044 211 T CA 1.443 63.529 62.100 -0.024 0.000 1.139 211 T CB -0.145 68.706 68.868 -0.029 0.000 0.867 211 T HN 0.589 nan 8.240 nan 0.000 0.454 212 E N 0.698 120.891 120.200 -0.012 0.000 2.058 212 E HA -0.157 4.193 4.350 -0.001 0.000 0.194 212 E C 2.131 178.732 176.600 0.001 0.000 0.997 212 E CA 1.293 57.687 56.400 -0.009 0.000 0.801 212 E CB -0.118 29.577 29.700 -0.008 0.000 0.746 212 E HN 0.305 nan 8.360 nan 0.000 0.450 213 V N 0.588 120.508 119.914 0.010 0.000 2.307 213 V HA -0.228 3.892 4.120 -0.001 0.000 0.245 213 V C 2.526 178.621 176.094 0.001 0.000 1.045 213 V CA 1.422 63.728 62.300 0.011 0.000 1.024 213 V CB -0.363 31.469 31.823 0.015 0.000 0.651 213 V HN 0.208 nan 8.190 nan 0.000 0.449 214 V N 0.180 120.092 119.914 -0.005 0.000 2.278 214 V HA -0.353 3.767 4.120 -0.001 0.000 0.251 214 V C 2.462 178.551 176.094 -0.007 0.000 1.062 214 V CA 2.450 64.745 62.300 -0.008 0.000 1.038 214 V CB -0.744 31.071 31.823 -0.013 0.000 0.646 214 V HN 0.640 nan 8.190 nan 0.000 0.447 215 E N 0.063 120.257 120.200 -0.009 0.000 2.077 215 E HA -0.189 4.161 4.350 -0.001 0.000 0.193 215 E C 2.281 178.876 176.600 -0.007 0.000 0.989 215 E CA 1.322 57.716 56.400 -0.009 0.000 0.800 215 E CB -0.355 29.337 29.700 -0.013 0.000 0.746 215 E HN 0.620 nan 8.360 nan 0.000 0.452 216 A N 1.418 124.235 122.820 -0.004 0.000 2.014 216 A HA -0.139 4.180 4.320 -0.001 0.000 0.218 216 A C 1.838 179.422 177.584 -0.001 0.000 1.163 216 A CA 0.978 53.014 52.037 -0.002 0.000 0.652 216 A CB -0.160 18.841 19.000 0.002 0.000 0.808 216 A HN 0.013 nan 8.150 nan 0.000 0.449 217 K N -0.608 119.791 120.400 -0.001 0.000 2.504 217 K HA 0.197 4.517 4.320 -0.001 0.000 0.195 217 K C 0.738 177.336 176.600 -0.003 0.000 1.036 217 K CA 0.483 56.769 56.287 -0.001 0.000 0.984 217 K CB -0.375 32.124 32.500 -0.001 0.000 0.788 217 K HN 0.597 nan 8.250 nan 0.000 0.488 218 A N 0.794 123.612 122.820 -0.004 0.000 2.511 218 A HA -0.204 4.116 4.320 -0.001 0.000 0.297 218 A C 1.066 178.647 177.584 -0.004 0.000 1.476 218 A CA 1.025 53.059 52.037 -0.004 0.000 0.757 218 A CB -2.165 16.833 19.000 -0.004 0.000 1.072 218 A HN 0.672 nan 8.150 nan 0.000 0.413 219 G N -2.220 106.577 108.800 -0.005 0.000 2.234 219 G HA2 0.045 4.004 3.960 -0.001 0.000 0.235 219 G HA3 0.045 4.004 3.960 -0.001 0.000 0.235 219 G C 1.659 176.556 174.900 -0.005 0.000 0.997 219 G CA 1.006 46.103 45.100 -0.005 0.000 0.623 219 G HN 2.241 nan 8.290 nan 0.000 0.514 220 G N 0.106 108.903 108.800 -0.004 0.000 3.141 220 G HA2 0.602 4.562 3.960 -0.001 0.000 0.218 220 G HA3 0.602 4.562 3.960 -0.001 0.000 0.218 220 G C 1.205 176.103 174.900 -0.004 0.000 1.170 220 G CA 1.558 46.655 45.100 -0.004 0.000 0.769 220 G HN 2.049 nan 8.290 nan 0.000 0.546 221 G N -0.411 108.386 108.800 -0.005 0.000 2.337 221 G HA2 0.273 4.233 3.960 -0.001 0.000 0.197 221 G HA3 0.273 4.233 3.960 -0.001 0.000 0.197 221 G C 0.033 174.930 174.900 -0.006 0.000 1.238 221 G CA 0.183 45.279 45.100 -0.006 0.000 1.119 221 G HN 1.246 nan 8.290 nan 0.000 0.514 222 S N -0.660 115.037 115.700 -0.006 0.000 2.837 222 S HA 0.889 5.359 4.470 -0.001 0.000 0.314 222 S C 0.493 175.092 174.600 -0.002 0.000 1.098 222 S CA 0.501 58.697 58.200 -0.006 0.000 0.903 222 S CB 1.239 64.432 63.200 -0.011 0.000 1.310 222 S HN 2.450 nan 8.310 nan 0.000 0.581 223 A N 0.850 123.669 122.820 -0.001 0.000 2.524 223 A HA 0.495 4.815 4.320 -0.001 0.000 0.250 223 A C 1.073 178.660 177.584 0.005 0.000 1.078 223 A CA 0.331 52.370 52.037 0.005 0.000 0.761 223 A CB -0.684 18.320 19.000 0.007 0.000 1.012 223 A HN 1.082 nan 8.150 nan 0.000 0.500 224 T N 0.374 114.931 114.554 0.005 0.000 3.176 224 T HA 0.124 4.474 4.350 -0.001 0.000 0.259 224 T C 1.584 176.288 174.700 0.006 0.000 0.978 224 T CA 0.521 62.624 62.100 0.005 0.000 1.050 224 T CB -0.500 68.369 68.868 0.002 0.000 1.136 224 T HN 0.311 nan 8.240 nan 0.000 0.465 225 L N 2.453 123.679 121.223 0.006 0.000 2.072 225 L HA 0.047 4.387 4.340 -0.001 0.000 0.205 225 L C 3.102 179.975 176.870 0.006 0.000 1.079 225 L CA 1.591 56.434 54.840 0.005 0.000 0.752 225 L CB -0.708 41.354 42.059 0.005 0.000 0.906 225 L HN 0.455 nan 8.230 nan 0.000 0.436 226 S N -0.555 115.149 115.700 0.006 0.000 2.406 226 S HA -0.178 4.292 4.470 -0.001 0.000 0.228 226 S C 1.921 176.524 174.600 0.005 0.000 1.020 226 S CA 0.850 59.051 58.200 0.002 0.000 0.965 226 S CB -0.338 62.861 63.200 -0.002 0.000 0.798 226 S HN 0.258 nan 8.310 nan 0.000 0.488 227 M N 3.182 122.789 119.600 0.011 0.000 2.132 227 M HA 0.198 4.678 4.480 -0.001 0.000 0.263 227 M C 2.053 178.363 176.300 0.016 0.000 1.065 227 M CA 1.541 56.851 55.300 0.018 0.000 1.122 227 M CB -1.417 31.196 32.600 0.022 0.000 1.365 227 M HN 0.341 nan 8.290 nan 0.000 0.411 228 G N -0.687 108.121 108.800 0.014 0.000 2.440 228 G HA2 -0.311 3.649 3.960 -0.001 0.000 0.218 228 G HA3 -0.311 3.649 3.960 -0.001 0.000 0.218 228 G C 1.392 176.302 174.900 0.016 0.000 1.154 228 G CA 1.230 46.339 45.100 0.015 0.000 0.767 228 G HN 0.544 nan 8.290 nan 0.000 0.552 229 Q N 0.975 120.781 119.800 0.011 0.000 2.050 229 Q HA 0.098 4.437 4.340 -0.001 0.000 0.202 229 Q C 2.670 178.680 176.000 0.016 0.000 0.980 229 Q CA 2.146 57.954 55.803 0.009 0.000 0.840 229 Q CB -0.808 27.931 28.738 0.002 0.000 0.898 229 Q HN 0.356 nan 8.270 nan 0.000 0.424 230 A N 0.427 123.256 122.820 0.015 0.000 1.883 230 A HA -0.077 4.243 4.320 -0.001 0.000 0.217 230 A C 2.312 179.926 177.584 0.050 0.000 1.186 230 A CA 2.172 54.221 52.037 0.021 0.000 0.624 230 A CB -1.270 17.734 19.000 0.006 0.000 0.822 230 A HN 0.560 nan 8.150 nan 0.000 0.444 231 A N -0.499 122.347 122.820 0.044 0.000 1.969 231 A HA 0.250 4.570 4.320 -0.001 0.000 0.218 231 A C 2.420 180.058 177.584 0.090 0.000 1.169 231 A CA 1.792 53.875 52.037 0.078 0.000 0.635 231 A CB -0.791 18.240 19.000 0.052 0.000 0.810 231 A HN 1.004 nan 8.150 nan 0.000 0.445 232 A N 0.030 122.881 122.820 0.051 0.000 1.930 232 A HA -0.113 4.207 4.320 -0.001 0.000 0.217 232 A C 2.213 179.810 177.584 0.021 0.000 1.175 232 A CA 1.564 53.619 52.037 0.031 0.000 0.627 232 A CB -0.470 18.540 19.000 0.017 0.000 0.815 232 A HN 0.580 nan 8.150 nan 0.000 0.443 233 R N -1.648 118.873 120.500 0.034 0.000 2.073 233 R HA -0.169 4.170 4.340 -0.001 0.000 0.234 233 R C 1.948 178.260 176.300 0.020 0.000 1.134 233 R CA 2.001 58.115 56.100 0.023 0.000 0.952 233 R CB -0.508 29.814 30.300 0.037 0.000 0.850 233 R HN 0.433 nan 8.270 nan 0.000 0.433 234 F N 0.840 120.748 119.950 -0.069 0.000 2.113 234 F HA 0.056 4.583 4.527 -0.001 0.000 0.297 234 F C 2.093 177.821 175.800 -0.120 0.000 1.103 234 F CA 1.919 59.856 58.000 -0.105 0.000 1.248 234 F CB -0.791 38.141 39.000 -0.114 0.000 0.999 234 F HN 0.146 nan 8.300 nan 0.000 0.475 235 G N 0.454 109.212 108.800 -0.069 0.000 2.422 235 G HA2 -0.214 3.746 3.960 -0.001 0.000 0.218 235 G HA3 -0.214 3.746 3.960 -0.001 0.000 0.218 235 G C 1.762 176.551 174.900 -0.185 0.000 1.146 235 G CA 1.061 46.075 45.100 -0.145 0.000 0.769 235 G HN 0.426 nan 8.290 nan 0.000 0.547 236 L N 0.714 121.859 121.223 -0.130 0.000 2.093 236 L HA -0.056 4.284 4.340 -0.001 0.000 0.208 236 L C 3.161 179.933 176.870 -0.163 0.000 1.085 236 L CA 1.024 55.795 54.840 -0.114 0.000 0.755 236 L CB -0.309 41.710 42.059 -0.068 0.000 0.904 236 L HN 0.150 nan 8.230 nan 0.000 0.435 237 S N -0.107 115.454 115.700 -0.232 0.000 2.356 237 S HA -0.144 4.325 4.470 -0.001 0.000 0.223 237 S C 1.890 176.292 174.600 -0.329 0.000 1.032 237 S CA 1.017 59.060 58.200 -0.262 0.000 1.005 237 S CB -0.257 62.766 63.200 -0.295 0.000 0.867 237 S HN 0.156 nan 8.310 nan 0.000 0.449 238 L N 1.572 122.495 121.223 -0.500 0.000 2.012 238 L HA -0.059 4.280 4.340 -0.001 0.000 0.210 238 L C 2.350 179.085 176.870 -0.224 0.000 1.073 238 L CA 1.458 56.033 54.840 -0.440 0.000 0.748 238 L CB -1.188 40.557 42.059 -0.523 0.000 0.891 238 L HN 0.152 nan 8.230 nan 0.000 0.431 239 V N -0.680 119.128 119.914 -0.177 0.000 2.295 239 V HA -0.298 3.822 4.120 -0.001 0.000 0.246 239 V C 2.665 178.707 176.094 -0.086 0.000 1.049 239 V CA 1.655 63.894 62.300 -0.102 0.000 1.024 239 V CB -0.497 31.278 31.823 -0.079 0.000 0.648 239 V HN 0.422 nan 8.190 nan 0.000 0.447 240 R N 0.085 120.527 120.500 -0.097 0.000 2.096 240 R HA -0.196 4.144 4.340 -0.001 0.000 0.240 240 R C 2.426 178.687 176.300 -0.065 0.000 1.139 240 R CA 1.734 57.791 56.100 -0.072 0.000 0.952 240 R CB -0.681 29.574 30.300 -0.074 0.000 0.854 240 R HN 0.548 nan 8.270 nan 0.000 0.436 241 A N 1.035 123.803 122.820 -0.086 0.000 1.902 241 A HA -0.111 4.208 4.320 -0.001 0.000 0.217 241 A C 2.189 179.747 177.584 -0.043 0.000 1.181 241 A CA 1.133 53.132 52.037 -0.063 0.000 0.623 241 A CB -0.541 18.410 19.000 -0.081 0.000 0.818 241 A HN 0.190 nan 8.150 nan 0.000 0.443 242 L N -0.834 120.359 121.223 -0.050 0.000 2.131 242 L HA -0.232 4.108 4.340 -0.001 0.000 0.210 242 L C 2.557 179.415 176.870 -0.020 0.000 1.092 242 L CA 1.358 56.182 54.840 -0.026 0.000 0.759 242 L CB -0.528 41.517 42.059 -0.025 0.000 0.903 242 L HN 0.494 nan 8.230 nan 0.000 0.435 243 Q N -0.335 119.449 119.800 -0.027 0.000 2.482 243 Q HA 0.032 4.372 4.340 -0.001 0.000 0.209 243 Q C 1.337 177.327 176.000 -0.016 0.000 0.961 243 Q CA 0.606 56.397 55.803 -0.019 0.000 0.945 243 Q CB 0.337 29.061 28.738 -0.022 0.000 1.012 243 Q HN 0.636 nan 8.270 nan 0.000 0.515 244 G N 1.447 110.237 108.800 -0.017 0.000 2.163 244 G HA2 -0.269 3.690 3.960 -0.001 0.000 0.213 244 G HA3 -0.269 3.690 3.960 -0.001 0.000 0.213 244 G C -0.154 174.738 174.900 -0.013 0.000 0.991 244 G CA -0.020 45.073 45.100 -0.012 0.000 0.653 244 G HN 0.375 nan 8.290 nan 0.000 0.518 245 E N 0.686 120.875 120.200 -0.019 0.000 2.413 245 E HA 0.306 4.655 4.350 -0.001 0.000 0.263 245 E C 0.314 176.904 176.600 -0.016 0.000 1.015 245 E CA -0.035 56.354 56.400 -0.019 0.000 0.916 245 E CB 0.319 30.003 29.700 -0.026 0.000 0.947 245 E HN 0.372 nan 8.360 nan 0.000 0.440 246 Q N 1.729 121.523 119.800 -0.010 0.000 2.214 246 Q HA 0.314 4.653 4.340 -0.001 0.000 0.251 246 Q C 0.457 176.454 176.000 -0.005 0.000 0.936 246 Q CA 0.225 56.025 55.803 -0.005 0.000 0.894 246 Q CB 1.766 30.503 28.738 -0.002 0.000 1.252 246 Q HN 0.957 nan 8.270 nan 0.000 0.448 247 G N 0.689 109.489 108.800 0.001 0.000 2.143 247 G HA2 -0.239 3.720 3.960 -0.001 0.000 0.248 247 G HA3 -0.239 3.720 3.960 -0.001 0.000 0.248 247 G C -0.018 174.882 174.900 0.000 0.000 0.991 247 G CA 0.110 45.213 45.100 0.004 0.000 0.689 247 G HN 0.391 nan 8.290 nan 0.000 0.522 248 V N 0.839 120.748 119.914 -0.009 0.000 2.405 248 V HA 0.490 4.610 4.120 -0.001 0.000 0.264 248 V C 0.587 176.676 176.094 -0.008 0.000 1.048 248 V CA -0.373 61.913 62.300 -0.023 0.000 0.966 248 V CB 1.434 33.225 31.823 -0.054 0.000 1.015 248 V HN 0.253 nan 8.190 nan 0.000 0.477 249 V N 5.252 125.170 119.914 0.006 0.000 2.540 249 V HA 0.647 4.767 4.120 -0.001 0.000 0.302 249 V C -0.297 175.826 176.094 0.048 0.000 1.035 249 V CA -0.567 61.755 62.300 0.036 0.000 0.873 249 V CB 2.087 33.937 31.823 0.045 0.000 0.992 249 V HN 0.813 nan 8.190 nan 0.000 0.428 250 E N 1.488 121.741 120.200 0.089 0.000 2.356 250 E HA 0.410 4.760 4.350 -0.001 0.000 0.275 250 E C -1.409 175.299 176.600 0.180 0.000 0.904 250 E CA -0.443 56.043 56.400 0.144 0.000 0.757 250 E CB 2.238 32.073 29.700 0.226 0.000 1.232 250 E HN 0.638 nan 8.360 nan 0.000 0.442 251 C N 1.627 121.013 119.300 0.144 0.000 2.527 251 C HA 0.847 5.306 4.460 -0.001 0.000 0.396 251 C C 0.448 175.502 174.990 0.106 0.000 1.289 251 C CA -0.014 59.075 59.018 0.119 0.000 2.047 251 C CB -0.383 27.393 27.740 0.060 0.000 2.568 251 C HN 0.686 nan 8.230 nan 0.000 0.573 252 A N 2.244 125.144 122.820 0.134 0.000 2.610 252 A HA 0.618 4.937 4.320 -0.001 0.000 0.291 252 A C -1.697 175.999 177.584 0.186 0.000 1.086 252 A CA -0.499 51.584 52.037 0.077 0.000 0.677 252 A CB 0.554 19.634 19.000 0.133 0.000 1.278 252 A HN 0.764 nan 8.150 nan 0.000 0.414 253 Y N 1.663 121.961 120.300 -0.002 0.000 2.404 253 Y HA 0.507 5.056 4.550 -0.001 0.000 0.344 253 Y C 0.015 176.007 175.900 0.152 0.000 0.995 253 Y CA 0.307 58.434 58.100 0.045 0.000 1.201 253 Y CB 0.852 39.292 38.460 -0.033 0.000 1.151 253 Y HN 1.088 nan 8.280 nan 0.000 0.517 254 V N 2.447 122.366 119.914 0.009 0.000 3.159 254 V HA 0.489 4.609 4.120 -0.001 0.000 0.308 254 V C -0.873 175.251 176.094 0.051 0.000 1.190 254 V CA -1.430 60.904 62.300 0.057 0.000 1.037 254 V CB 1.841 33.678 31.823 0.024 0.000 1.060 254 V HN 0.702 nan 8.190 nan 0.000 0.437 255 E N 0.936 121.170 120.200 0.058 0.000 2.166 255 E HA 0.576 4.925 4.350 -0.001 0.000 0.279 255 E C 0.298 176.806 176.600 -0.153 0.000 1.095 255 E CA 0.555 56.799 56.400 -0.260 0.000 0.888 255 E CB 0.581 30.082 29.700 -0.331 0.000 1.041 255 E HN 1.085 nan 8.360 nan 0.000 0.414 256 G N 3.221 111.940 108.800 -0.136 0.000 3.286 256 G HA2 0.010 3.969 3.960 -0.001 0.000 0.166 256 G HA3 0.010 3.969 3.960 -0.001 0.000 0.166 256 G C 0.203 175.041 174.900 -0.103 0.000 1.155 256 G CA 0.170 45.226 45.100 -0.074 0.000 0.871 256 G HN 0.668 nan 8.290 nan 0.000 0.637 257 D N -1.027 119.321 120.400 -0.086 0.000 2.348 257 D HA 0.184 4.824 4.640 -0.001 0.000 0.216 257 D C 1.714 177.926 176.300 -0.147 0.000 0.970 257 D CA 1.148 55.081 54.000 -0.112 0.000 0.889 257 D CB -0.389 40.347 40.800 -0.107 0.000 0.912 257 D HN 1.293 nan 8.370 nan 0.000 0.524 258 G N 0.503 109.208 108.800 -0.158 0.000 2.168 258 G HA2 -0.466 3.494 3.960 -0.001 0.000 0.263 258 G HA3 -0.466 3.494 3.960 -0.001 0.000 0.263 258 G C 0.856 175.617 174.900 -0.233 0.000 0.977 258 G CA 0.655 45.654 45.100 -0.167 0.000 0.659 258 G HN 0.521 nan 8.290 nan 0.000 0.533 259 Q N -1.445 118.140 119.800 -0.358 0.000 2.152 259 Q HA -0.184 4.156 4.340 -0.001 0.000 0.206 259 Q C 1.942 177.494 176.000 -0.747 0.000 0.985 259 Q CA 2.384 57.825 55.803 -0.603 0.000 0.863 259 Q CB -0.100 28.131 28.738 -0.845 0.000 0.904 259 Q HN 0.782 nan 8.270 nan 0.000 0.422 260 Y N -1.906 118.204 120.300 -0.317 0.000 2.576 260 Y HA 0.492 5.041 4.550 -0.001 0.000 0.282 260 Y C 0.541 176.381 175.900 -0.099 0.000 1.139 260 Y CA 0.237 58.162 58.100 -0.292 0.000 1.265 260 Y CB 0.556 38.607 38.460 -0.682 0.000 1.376 260 Y HN 0.113 nan 8.280 nan 0.000 0.511 261 A N -0.546 122.327 122.820 0.088 0.000 2.602 261 A HA 0.500 4.820 4.320 -0.001 0.000 0.290 261 A C 0.631 178.249 177.584 0.057 0.000 1.114 261 A CA -0.568 51.556 52.037 0.145 0.000 0.683 261 A CB 0.967 20.156 19.000 0.315 0.000 1.281 261 A HN 0.115 nan 8.150 nan 0.000 0.416 262 R N -0.475 120.026 120.500 0.002 0.000 2.081 262 R HA -0.019 4.321 4.340 -0.001 0.000 0.235 262 R C -0.552 175.488 176.300 -0.432 0.000 1.131 262 R CA 1.597 57.560 56.100 -0.229 0.000 0.960 262 R CB -0.199 29.938 30.300 -0.272 0.000 0.856 262 R HN 0.573 nan 8.270 nan 0.000 0.436 263 F N -0.712 119.206 119.950 -0.053 0.000 2.450 263 F HA 0.482 5.009 4.527 -0.000 0.000 0.332 263 F C -0.546 175.155 175.800 -0.165 0.000 1.093 263 F CA -0.818 56.981 58.000 -0.334 0.000 1.003 263 F CB 1.698 40.238 39.000 -0.767 0.000 1.151 263 F HN -0.118 nan 8.300 nan 0.000 0.474 264 F N 1.116 120.937 119.950 -0.215 0.000 2.669 264 F HA 0.344 4.871 4.527 -0.001 0.000 0.315 264 F C -0.926 174.967 175.800 0.154 0.000 1.109 264 F CA -0.650 57.415 58.000 0.108 0.000 1.028 264 F CB 1.480 40.565 39.000 0.142 0.000 1.287 264 F HN 0.311 nan 8.300 nan 0.000 0.452 265 S N 4.789 120.370 115.700 -0.199 0.000 2.475 265 S HA 0.651 5.121 4.470 -0.001 0.000 0.281 265 S C -0.955 173.614 174.600 -0.052 0.000 1.198 265 S CA -0.220 57.962 58.200 -0.030 0.000 1.063 265 S CB 0.562 63.748 63.200 -0.024 0.000 0.972 265 S HN 0.733 nan 8.310 nan 0.000 0.486 266 Q N 3.354 123.240 119.800 0.144 0.000 2.511 266 Q HA 0.592 4.931 4.340 -0.001 0.000 0.289 266 Q C -3.192 172.907 176.000 0.164 0.000 1.021 266 Q CA -2.616 53.307 55.803 0.200 0.000 0.785 266 Q CB 1.024 29.954 28.738 0.321 0.000 1.472 266 Q HN 0.288 nan 8.270 nan 0.000 0.411 267 P HA 0.110 nan 4.420 nan 0.000 0.265 267 P C -1.080 176.306 177.300 0.142 0.000 1.193 267 P CA 0.312 63.491 63.100 0.131 0.000 0.765 267 P CB 0.316 32.080 31.700 0.107 0.000 0.823 268 L N 3.100 124.414 121.223 0.153 0.000 2.385 268 L HA 0.453 4.793 4.340 -0.001 0.000 0.273 268 L C -0.235 176.709 176.870 0.124 0.000 0.990 268 L CA -1.219 53.719 54.840 0.163 0.000 0.821 268 L CB 1.826 44.036 42.059 0.252 0.000 1.279 268 L HN 0.206 nan 8.230 nan 0.000 0.412 269 L N 4.150 125.432 121.223 0.099 0.000 2.319 269 L HA 0.458 4.797 4.340 -0.001 0.000 0.280 269 L C -0.632 176.284 176.870 0.077 0.000 1.099 269 L CA 0.364 55.245 54.840 0.069 0.000 0.828 269 L CB 0.626 42.717 42.059 0.053 0.000 1.150 269 L HN 0.432 nan 8.230 nan 0.000 0.442 270 L N 5.012 126.264 121.223 0.047 0.000 2.375 270 L HA 0.887 5.227 4.340 -0.001 0.000 0.268 270 L C 0.669 177.552 176.870 0.021 0.000 1.058 270 L CA -0.174 54.690 54.840 0.039 0.000 0.803 270 L CB 1.477 43.508 42.059 -0.047 0.000 1.212 270 L HN 0.826 nan 8.230 nan 0.000 0.451 271 G N 0.015 108.833 108.800 0.030 0.000 2.753 271 G HA2 0.243 4.203 3.960 -0.001 0.000 0.303 271 G HA3 0.243 4.203 3.960 -0.001 0.000 0.303 271 G C -0.211 174.699 174.900 0.017 0.000 1.242 271 G CA -0.496 44.614 45.100 0.017 0.000 0.810 271 G HN 0.483 nan 8.290 nan 0.000 0.515 272 K N -0.065 120.343 120.400 0.014 0.000 2.362 272 K HA 0.020 4.339 4.320 -0.001 0.000 0.200 272 K C 0.502 177.116 176.600 0.023 0.000 1.046 272 K CA 0.790 57.084 56.287 0.012 0.000 0.952 272 K CB 0.074 32.578 32.500 0.007 0.000 0.753 272 K HN 0.255 nan 8.250 nan 0.000 0.466 273 N N 0.001 118.721 118.700 0.034 0.000 2.416 273 N HA 0.100 4.840 4.740 -0.001 0.000 0.267 273 N C 0.330 175.884 175.510 0.073 0.000 1.294 273 N CA 0.535 53.610 53.050 0.041 0.000 0.891 273 N CB 1.569 40.069 38.487 0.021 0.000 1.238 273 N HN 0.258 nan 8.380 nan 0.000 0.508 274 G N 0.342 109.212 108.800 0.117 0.000 2.545 274 G HA2 -0.287 3.673 3.960 -0.001 0.000 0.240 274 G HA3 -0.287 3.673 3.960 -0.001 0.000 0.240 274 G C -0.448 174.601 174.900 0.250 0.000 1.172 274 G CA -0.359 44.894 45.100 0.255 0.000 0.949 274 G HN 0.065 nan 8.290 nan 0.000 0.574 275 V N 1.948 122.024 119.914 0.270 0.000 2.540 275 V HA 0.329 4.448 4.120 -0.001 0.000 0.297 275 V C 1.532 177.685 176.094 0.098 0.000 1.024 275 V CA 1.903 64.322 62.300 0.198 0.000 1.105 275 V CB 1.275 33.170 31.823 0.120 0.000 0.938 275 V HN 0.888 nan 8.190 nan 0.000 0.482 276 E N 3.830 124.082 120.200 0.087 0.000 2.099 276 E HA 0.097 4.447 4.350 -0.001 0.000 0.191 276 E C 0.356 176.983 176.600 0.045 0.000 0.962 276 E CA 0.834 57.265 56.400 0.052 0.000 0.826 276 E CB 0.435 30.161 29.700 0.043 0.000 0.788 276 E HN 0.832 nan 8.360 nan 0.000 0.461 277 E N -0.163 120.072 120.200 0.058 0.000 2.304 277 E HA 0.348 4.697 4.350 -0.001 0.000 0.277 277 E C -1.277 175.366 176.600 0.071 0.000 0.898 277 E CA -0.600 55.830 56.400 0.051 0.000 0.764 277 E CB 1.847 31.573 29.700 0.043 0.000 1.216 277 E HN -0.025 nan 8.360 nan 0.000 0.419 278 R N 2.606 123.144 120.500 0.063 0.000 2.267 278 R HA 0.254 4.594 4.340 -0.001 0.000 0.319 278 R C -0.242 176.105 176.300 0.078 0.000 1.067 278 R CA -0.134 56.016 56.100 0.083 0.000 0.936 278 R CB 0.718 31.060 30.300 0.069 0.000 1.006 278 R HN 0.213 nan 8.270 nan 0.000 0.452 279 K N 1.130 121.587 120.400 0.095 0.000 2.118 279 K HA 0.134 4.454 4.320 -0.001 0.000 0.267 279 K C 0.245 176.905 176.600 0.100 0.000 0.991 279 K CA -0.415 55.923 56.287 0.086 0.000 0.916 279 K CB 1.534 34.084 32.500 0.084 0.000 1.041 279 K HN 0.354 nan 8.250 nan 0.000 0.455 280 S N 1.614 117.365 115.700 0.085 0.000 2.563 280 S HA -0.011 4.458 4.470 -0.001 0.000 0.284 280 S C 1.453 176.124 174.600 0.119 0.000 1.331 280 S CA -0.500 57.758 58.200 0.097 0.000 1.047 280 S CB 0.121 63.365 63.200 0.074 0.000 0.859 280 S HN 0.616 nan 8.310 nan 0.000 0.514 281 I N 2.417 123.078 120.570 0.152 0.000 2.916 281 I HA 0.271 4.441 4.170 -0.001 0.000 0.267 281 I C 1.163 177.350 176.117 0.118 0.000 1.263 281 I CA 0.495 61.891 61.300 0.160 0.000 1.471 281 I CB -1.371 36.759 38.000 0.217 0.000 1.089 281 I HN 0.860 nan 8.210 nan 0.000 0.468 282 G N 1.087 109.948 108.800 0.101 0.000 2.632 282 G HA2 -0.223 3.737 3.960 -0.001 0.000 0.224 282 G HA3 -0.223 3.737 3.960 -0.001 0.000 0.224 282 G C -0.197 174.750 174.900 0.079 0.000 1.341 282 G CA -0.134 45.015 45.100 0.081 0.000 0.880 282 G HN 0.362 nan 8.290 nan 0.000 0.566 283 T N 1.112 115.707 114.554 0.069 0.000 2.780 283 T HA 0.540 4.890 4.350 -0.001 0.000 0.294 283 T C 0.161 174.904 174.700 0.071 0.000 0.949 283 T CA -0.086 62.053 62.100 0.066 0.000 1.074 283 T CB 1.106 70.008 68.868 0.057 0.000 0.910 283 T HN 0.554 nan 8.240 nan 0.000 0.501 284 L N 3.415 124.680 121.223 0.070 0.000 2.322 284 L HA 0.451 4.790 4.340 -0.001 0.000 0.279 284 L C 0.983 177.899 176.870 0.078 0.000 1.036 284 L CA -0.269 54.615 54.840 0.074 0.000 0.807 284 L CB 1.497 43.592 42.059 0.061 0.000 1.226 284 L HN 0.811 nan 8.230 nan 0.000 0.433 285 S N 1.450 117.208 115.700 0.097 0.000 2.596 285 S HA 0.329 4.799 4.470 -0.001 0.000 0.260 285 S C 1.330 175.996 174.600 0.110 0.000 1.336 285 S CA -0.010 58.254 58.200 0.107 0.000 0.993 285 S CB 0.686 63.965 63.200 0.133 0.000 0.923 285 S HN 0.737 nan 8.310 nan 0.000 0.567 286 A N 0.929 123.813 122.820 0.108 0.000 1.940 286 A HA -0.006 4.313 4.320 -0.001 0.000 0.219 286 A C 1.833 179.482 177.584 0.107 0.000 1.176 286 A CA 1.624 53.715 52.037 0.090 0.000 0.631 286 A CB -1.145 17.904 19.000 0.082 0.000 0.814 286 A HN 0.962 nan 8.150 nan 0.000 0.446 287 F N 0.868 120.827 119.950 0.013 0.000 2.102 287 F HA -0.150 4.376 4.527 -0.001 0.000 0.298 287 F C 2.164 177.964 175.800 0.000 0.000 1.105 287 F CA 2.223 60.226 58.000 0.005 0.000 1.239 287 F CB -0.235 38.766 39.000 0.002 0.000 0.991 287 F HN 0.348 nan 8.300 nan 0.000 0.474 288 E N -0.128 120.208 120.200 0.228 0.000 2.077 288 E HA -0.259 4.091 4.350 -0.001 0.000 0.193 288 E C 2.179 178.763 176.600 -0.025 0.000 0.989 288 E CA 1.538 57.999 56.400 0.101 0.000 0.800 288 E CB -0.281 29.502 29.700 0.138 0.000 0.746 288 E HN 0.594 nan 8.360 nan 0.000 0.452 289 Q N 0.412 120.209 119.800 -0.006 0.000 2.096 289 Q HA -0.219 4.121 4.340 -0.001 0.000 0.204 289 Q C 2.049 178.007 176.000 -0.071 0.000 0.982 289 Q CA 1.519 57.306 55.803 -0.027 0.000 0.850 289 Q CB -0.219 28.523 28.738 0.007 0.000 0.901 289 Q HN 0.180 nan 8.270 nan 0.000 0.422 290 N N 0.418 119.049 118.700 -0.114 0.000 2.084 290 N HA -0.169 4.570 4.740 -0.001 0.000 0.190 290 N C 1.623 177.012 175.510 -0.202 0.000 1.030 290 N CA 1.605 54.561 53.050 -0.156 0.000 0.849 290 N CB -0.186 38.180 38.487 -0.202 0.000 1.012 290 N HN 0.241 nan 8.380 nan 0.000 0.423 291 A N 0.164 122.799 122.820 -0.309 0.000 1.933 291 A HA -0.083 4.236 4.320 -0.001 0.000 0.218 291 A C 2.128 179.636 177.584 -0.127 0.000 1.175 291 A CA 1.305 53.182 52.037 -0.267 0.000 0.628 291 A CB -0.882 17.922 19.000 -0.326 0.000 0.814 291 A HN 0.424 nan 8.150 nan 0.000 0.444 292 L N 0.138 121.301 121.223 -0.100 0.000 2.027 292 L HA -0.109 4.230 4.340 -0.001 0.000 0.206 292 L C 2.141 178.983 176.870 -0.047 0.000 1.074 292 L CA 2.365 57.162 54.840 -0.073 0.000 0.745 292 L CB -0.822 41.148 42.059 -0.148 0.000 0.898 292 L HN 0.510 nan 8.230 nan 0.000 0.433 293 E N -0.534 119.638 120.200 -0.045 0.000 2.110 293 E HA -0.177 4.173 4.350 -0.001 0.000 0.193 293 E C 2.009 178.606 176.600 -0.006 0.000 0.988 293 E CA 1.024 57.420 56.400 -0.007 0.000 0.804 293 E CB -0.485 29.210 29.700 -0.008 0.000 0.745 293 E HN 0.691 nan 8.360 nan 0.000 0.458 294 G N 1.599 110.377 108.800 -0.037 0.000 2.443 294 G HA2 -0.234 3.725 3.960 -0.001 0.000 0.219 294 G HA3 -0.234 3.725 3.960 -0.001 0.000 0.219 294 G C 1.591 176.483 174.900 -0.013 0.000 1.131 294 G CA 0.815 45.893 45.100 -0.036 0.000 0.775 294 G HN 0.268 nan 8.290 nan 0.000 0.547 295 M N -0.494 119.107 119.600 0.002 0.000 2.541 295 M HA 0.360 4.839 4.480 -0.001 0.000 0.252 295 M C 1.887 178.227 176.300 0.066 0.000 1.125 295 M CA 0.613 55.928 55.300 0.026 0.000 1.091 295 M CB -0.146 32.472 32.600 0.030 0.000 1.420 295 M HN 0.065 nan 8.290 nan 0.000 0.486 296 L N 1.498 122.768 121.223 0.079 0.000 2.017 296 L HA -0.215 4.125 4.340 -0.001 0.000 0.208 296 L C 2.073 179.000 176.870 0.095 0.000 1.073 296 L CA 1.793 56.702 54.840 0.116 0.000 0.745 296 L CB -1.088 41.041 42.059 0.117 0.000 0.894 296 L HN 0.451 nan 8.230 nan 0.000 0.432 297 D N -1.535 118.901 120.400 0.061 0.000 2.144 297 D HA -0.158 4.482 4.640 -0.001 0.000 0.200 297 D C 1.910 178.238 176.300 0.048 0.000 0.978 297 D CA 1.442 55.472 54.000 0.050 0.000 0.833 297 D CB -0.823 39.995 40.800 0.030 0.000 0.961 297 D HN 0.129 nan 8.370 nan 0.000 0.470 298 T N 0.598 115.176 114.554 0.040 0.000 2.708 298 T HA -0.118 4.232 4.350 -0.001 0.000 0.266 298 T C 1.734 176.465 174.700 0.052 0.000 1.037 298 T CA 0.995 63.112 62.100 0.028 0.000 1.146 298 T CB -0.409 68.466 68.868 0.012 0.000 0.865 298 T HN 0.079 nan 8.240 nan 0.000 0.435 299 L N 1.028 122.304 121.223 0.090 0.000 2.056 299 L HA 0.036 4.376 4.340 -0.001 0.000 0.207 299 L C 2.204 179.173 176.870 0.165 0.000 1.078 299 L CA 1.787 56.713 54.840 0.143 0.000 0.749 299 L CB -0.459 41.726 42.059 0.210 0.000 0.901 299 L HN 0.078 nan 8.230 nan 0.000 0.433 300 K N -0.562 119.924 120.400 0.143 0.000 2.097 300 K HA -0.220 4.100 4.320 -0.001 0.000 0.205 300 K C 2.179 178.841 176.600 0.103 0.000 1.050 300 K CA 1.527 57.894 56.287 0.133 0.000 0.938 300 K CB -0.130 32.431 32.500 0.102 0.000 0.718 300 K HN 0.283 nan 8.250 nan 0.000 0.442 301 K N 1.131 121.573 120.400 0.070 0.000 2.057 301 K HA -0.182 4.137 4.320 -0.001 0.000 0.207 301 K C 1.364 177.984 176.600 0.034 0.000 1.049 301 K CA 1.882 58.193 56.287 0.040 0.000 0.931 301 K CB 0.068 32.575 32.500 0.012 0.000 0.714 301 K HN 0.009 nan 8.250 nan 0.000 0.440 302 D N 0.808 121.232 120.400 0.040 0.000 2.123 302 D HA -0.163 4.476 4.640 -0.001 0.000 0.196 302 D C 1.930 178.278 176.300 0.079 0.000 0.992 302 D CA 1.227 55.243 54.000 0.027 0.000 0.833 302 D CB -0.142 40.678 40.800 0.033 0.000 0.954 302 D HN 0.298 nan 8.370 nan 0.000 0.455 303 I N 1.189 121.851 120.570 0.154 0.000 2.142 303 I HA -0.258 3.912 4.170 -0.001 0.000 0.240 303 I C 2.529 178.746 176.117 0.167 0.000 1.078 303 I CA 1.135 62.564 61.300 0.216 0.000 1.343 303 I CB -0.292 37.913 38.000 0.341 0.000 1.046 303 I HN -0.081 nan 8.210 nan 0.000 0.405 304 A N 1.019 123.919 122.820 0.133 0.000 1.917 304 A HA -0.209 4.110 4.320 -0.001 0.000 0.219 304 A C 2.308 179.952 177.584 0.099 0.000 1.182 304 A CA 1.667 53.767 52.037 0.105 0.000 0.633 304 A CB -1.035 18.011 19.000 0.077 0.000 0.819 304 A HN 0.425 nan 8.150 nan 0.000 0.448 305 L N -0.945 120.321 121.223 0.073 0.000 2.079 305 L HA -0.150 4.190 4.340 -0.001 0.000 0.210 305 L C 2.809 179.785 176.870 0.176 0.000 1.081 305 L CA 1.174 56.056 54.840 0.070 0.000 0.752 305 L CB -0.896 41.122 42.059 -0.067 0.000 0.896 305 L HN 0.499 nan 8.230 nan 0.000 0.433 306 G N -0.518 108.379 108.800 0.162 0.000 2.408 306 G HA2 -0.189 3.771 3.960 -0.001 0.000 0.217 306 G HA3 -0.189 3.771 3.960 -0.001 0.000 0.217 306 G C 1.433 176.454 174.900 0.202 0.000 1.150 306 G CA 0.372 45.586 45.100 0.190 0.000 0.776 306 G HN 0.389 nan 8.290 nan 0.000 0.542 307 E N 0.471 120.769 120.200 0.164 0.000 2.051 307 E HA -0.108 4.242 4.350 -0.001 0.000 0.192 307 E C 2.429 179.111 176.600 0.137 0.000 0.991 307 E CA 1.116 57.600 56.400 0.141 0.000 0.799 307 E CB -0.093 29.685 29.700 0.129 0.000 0.748 307 E HN 0.546 nan 8.360 nan 0.000 0.449 308 E N 0.144 120.431 120.200 0.146 0.000 2.110 308 E HA -0.186 4.163 4.350 -0.001 0.000 0.193 308 E C 1.823 178.511 176.600 0.146 0.000 0.988 308 E CA 0.677 57.150 56.400 0.121 0.000 0.804 308 E CB -0.170 29.598 29.700 0.114 0.000 0.745 308 E HN 0.186 nan 8.360 nan 0.000 0.458 309 F N 0.999 120.998 119.950 0.082 0.000 2.126 309 F HA -0.224 4.302 4.527 -0.001 0.000 0.299 309 F C 1.979 177.804 175.800 0.041 0.000 1.096 309 F CA 1.163 59.214 58.000 0.085 0.000 1.255 309 F CB -0.031 39.043 39.000 0.124 0.000 0.997 309 F HN -0.190 nan 8.300 nan 0.000 0.479 310 V N -0.150 119.820 119.914 0.092 0.000 2.446 310 V HA -0.104 4.016 4.120 -0.001 0.000 0.244 310 V C 0.902 176.968 176.094 -0.047 0.000 1.039 310 V CA 0.958 63.251 62.300 -0.012 0.000 1.045 310 V CB -0.638 31.226 31.823 0.069 0.000 0.681 310 V HN 0.190 nan 8.190 nan 0.000 0.459 311 N N 0.000 118.698 118.700 -0.003 0.000 1.763 311 N HA 0.000 4.740 4.740 -0.001 0.000 0.220 311 N CA 0.000 53.047 53.050 -0.005 0.000 0.885 311 N CB 0.000 38.498 38.487 0.019 0.000 1.341 311 N HN 0.000 nan 8.380 nan 0.000 0.667