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 1mbb_1_A DATA FIRST_RESID 3 DATA SEQUENCE HSLKPWNTFG IDHNAQHIVC AEDEQQLLNA WQYATAEGQP VLILGEGSNV DATA SEQUENCE LFLEDYRGTV IINRIKGIEI HDEPDAWYLH VGAGENWHRL VKYTLQEGMP DATA SEQUENCE GLENLALIPG CVGSSPIQNI GAYGVELQRV CAYVDSVELA TGKQVRLTAK DATA SEQUENCE ECRFGYRDSI FKHEYQDRFA IVAVGLRLPK EWQPVLTYGD LTRLDPTTVT DATA SEQUENCE PQQVFNAVCH MRTTKLPDPK VNGNAGSFFK NPVVSAETAK ALLSQFPTAP DATA SEQUENCE NYPQADGSVK LAAGWLIDQC QLKGMQIGGA AVHRQQALVL INEDNAKSED DATA SEQUENCE VVQLAHHVRQ KVGEKFNVWL EPEVRFIGAS GEVSAVETIS 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 3 H HA 0.000 nan 4.556 nan 0.000 0.296 3 H C 0.000 175.379 175.328 0.085 0.000 0.993 3 H CA 0.000 56.099 56.048 0.085 0.000 1.023 3 H CB 0.000 29.829 29.762 0.111 0.000 1.292 4 S N 1.716 117.538 115.700 0.203 0.000 2.498 4 S HA 0.101 4.578 4.470 0.012 0.000 0.281 4 S C 1.109 175.830 174.600 0.203 0.000 1.265 4 S CA -0.522 57.763 58.200 0.142 0.000 1.071 4 S CB 0.200 63.456 63.200 0.093 0.000 0.894 4 S HN 0.563 nan 8.310 nan 0.000 0.491 5 L N 5.002 126.294 121.223 0.115 0.000 2.478 5 L HA 0.055 4.402 4.340 0.012 0.000 0.223 5 L C 2.435 179.396 176.870 0.152 0.000 1.140 5 L CA 0.547 55.475 54.840 0.147 0.000 0.842 5 L CB -0.288 41.614 42.059 -0.262 0.000 0.953 5 L HN 0.679 nan 8.230 nan 0.000 0.452 6 K N 0.925 121.353 120.400 0.046 0.000 2.127 6 K HA -0.187 4.140 4.320 0.012 0.000 0.208 6 K C -0.608 175.931 176.600 -0.101 0.000 1.047 6 K CA 1.531 57.814 56.287 -0.006 0.000 0.927 6 K CB -0.585 31.897 32.500 -0.030 0.000 0.716 6 K HN 0.234 nan 8.250 nan 0.000 0.450 7 P HA -0.115 nan 4.420 nan 0.000 0.223 7 P C 0.080 177.050 177.300 -0.551 0.000 1.151 7 P CA 1.061 63.810 63.100 -0.585 0.000 0.787 7 P CB -0.173 30.938 31.700 -0.982 0.000 0.788 8 W N 1.111 122.448 121.300 0.061 0.000 3.256 8 W HA 0.099 4.766 4.660 0.012 0.000 0.269 8 W C 0.178 176.781 176.519 0.139 0.000 1.310 8 W CA -0.601 56.794 57.345 0.083 0.000 1.673 8 W CB -0.590 28.912 29.460 0.069 0.000 1.115 8 W HN 0.096 nan 8.180 nan 0.000 0.686 9 N N -1.856 117.009 118.700 0.274 0.000 2.336 9 N HA 0.198 4.945 4.740 0.012 0.000 0.290 9 N C 0.524 176.127 175.510 0.155 0.000 1.058 9 N CA -0.339 52.865 53.050 0.257 0.000 0.865 9 N CB 1.606 40.319 38.487 0.377 0.000 1.581 9 N HN -0.136 nan 8.380 nan 0.000 0.480 10 T N -1.473 113.145 114.554 0.106 0.000 2.881 10 T HA -0.140 4.217 4.350 0.012 0.000 0.270 10 T C 1.003 175.719 174.700 0.026 0.000 1.068 10 T CA 0.763 62.879 62.100 0.028 0.000 1.131 10 T CB -0.545 68.303 68.868 -0.033 0.000 0.871 10 T HN 0.437 nan 8.240 nan 0.000 0.479 11 F N 2.561 122.524 119.950 0.021 0.000 2.408 11 F HA 0.232 4.766 4.527 0.012 0.000 0.300 11 F C 2.068 177.870 175.800 0.003 0.000 1.090 11 F CA 0.321 58.330 58.000 0.015 0.000 1.427 11 F CB -0.796 38.221 39.000 0.028 0.000 1.070 11 F HN 0.469 nan 8.300 nan 0.000 0.549 12 G N 0.561 109.481 108.800 0.199 0.000 2.160 12 G HA2 -0.276 3.691 3.960 0.012 0.000 0.251 12 G HA3 -0.276 3.691 3.960 0.012 0.000 0.251 12 G C 0.273 175.222 174.900 0.081 0.000 1.008 12 G CA 0.061 45.223 45.100 0.103 0.000 0.724 12 G HN 0.152 nan 8.290 nan 0.000 0.514 13 I N 1.077 121.710 120.570 0.104 0.000 2.471 13 I HA 0.192 4.369 4.170 0.012 0.000 0.286 13 I C 0.192 176.268 176.117 -0.067 0.000 1.079 13 I CA -0.451 60.839 61.300 -0.017 0.000 1.398 13 I CB 1.089 39.079 38.000 -0.017 0.000 1.403 13 I HN 0.096 nan 8.210 nan 0.000 0.530 14 D N 7.142 127.439 120.400 -0.172 0.000 2.456 14 D HA 0.269 4.916 4.640 0.012 0.000 0.219 14 D C -0.261 175.885 176.300 -0.255 0.000 1.126 14 D CA 0.092 54.004 54.000 -0.146 0.000 0.890 14 D CB 0.276 41.025 40.800 -0.085 0.000 1.025 14 D HN 0.329 nan 8.370 nan 0.000 0.511 15 H N 1.745 120.807 119.070 -0.013 0.000 2.906 15 H HA 0.552 5.115 4.556 0.012 0.000 0.337 15 H C -0.168 175.116 175.328 -0.074 0.000 1.257 15 H CA -0.765 55.261 56.048 -0.038 0.000 1.192 15 H CB 1.480 31.221 29.762 -0.035 0.000 1.912 15 H HN 0.331 nan 8.280 nan 0.000 0.573 16 N N -0.437 118.316 118.700 0.090 0.000 2.328 16 N HA 0.642 5.389 4.740 0.012 0.000 0.299 16 N C -0.968 174.547 175.510 0.008 0.000 1.179 16 N CA -0.602 52.464 53.050 0.026 0.000 0.793 16 N CB 2.682 41.178 38.487 0.015 0.000 1.366 16 N HN 0.634 nan 8.380 nan 0.000 0.493 17 A N 0.288 123.127 122.820 0.031 0.000 2.423 17 A HA 0.398 4.725 4.320 0.012 0.000 0.304 17 A C 0.644 178.256 177.584 0.046 0.000 1.104 17 A CA -0.412 51.680 52.037 0.092 0.000 0.757 17 A CB 1.366 20.461 19.000 0.158 0.000 1.313 17 A HN 0.477 nan 8.150 nan 0.000 0.423 18 Q N 0.374 120.196 119.800 0.036 0.000 2.119 18 Q HA -0.058 4.289 4.340 0.012 0.000 0.201 18 Q C 0.203 176.315 176.000 0.188 0.000 0.972 18 Q CA 1.603 57.408 55.803 0.003 0.000 0.847 18 Q CB -0.055 28.664 28.738 -0.031 0.000 0.903 18 Q HN 0.783 nan 8.270 nan 0.000 0.433 19 H N -1.615 117.547 119.070 0.154 0.000 2.865 19 H HA 0.491 5.055 4.556 0.014 0.000 0.362 19 H C -1.246 174.175 175.328 0.154 0.000 1.114 19 H CA -0.534 55.663 56.048 0.248 0.000 1.208 19 H CB 1.231 31.082 29.762 0.149 0.000 1.727 19 H HN -0.063 nan 8.280 nan 0.000 0.534 20 I N 4.936 125.457 120.570 -0.081 0.000 2.465 20 I HA 0.349 4.526 4.170 0.012 0.000 0.291 20 I C -0.911 174.885 176.117 -0.536 0.000 1.014 20 I CA -0.970 60.151 61.300 -0.298 0.000 1.093 20 I CB 2.205 40.065 38.000 -0.234 0.000 1.267 20 I HN 0.229 nan 8.210 nan 0.000 0.431 21 V N 6.120 125.718 119.914 -0.527 0.000 2.711 21 V HA 0.347 4.474 4.120 0.012 0.000 0.304 21 V C -0.891 175.011 176.094 -0.320 0.000 1.097 21 V CA -0.391 61.648 62.300 -0.435 0.000 0.906 21 V CB 1.732 33.260 31.823 -0.492 0.000 1.015 21 V HN 0.916 nan 8.190 nan 0.000 0.427 22 C N 6.964 126.113 119.300 -0.251 0.000 2.442 22 C HA 0.655 5.122 4.460 0.012 0.000 0.362 22 C C 1.110 176.046 174.990 -0.090 0.000 1.242 22 C CA -0.075 58.838 59.018 -0.176 0.000 1.741 22 C CB -0.320 27.354 27.740 -0.109 0.000 2.378 22 C HN 1.032 nan 8.230 nan 0.000 0.549 23 A N 4.113 126.892 122.820 -0.068 0.000 2.415 23 A HA 0.297 4.624 4.320 0.012 0.000 0.309 23 A C 1.231 178.807 177.584 -0.014 0.000 1.356 23 A CA -0.237 51.784 52.037 -0.027 0.000 0.998 23 A CB 0.054 19.048 19.000 -0.010 0.000 1.145 23 A HN 0.935 nan 8.150 nan 0.000 0.545 24 E N 1.850 122.046 120.200 -0.007 0.000 2.489 24 E HA 0.053 4.410 4.350 0.012 0.000 0.193 24 E C -0.522 176.082 176.600 0.006 0.000 1.057 24 E CA 0.451 56.852 56.400 0.001 0.000 0.866 24 E CB -0.099 29.602 29.700 0.003 0.000 0.916 24 E HN 0.749 nan 8.360 nan 0.000 0.500 25 D N -1.102 119.304 120.400 0.009 0.000 2.596 25 D HA 0.030 4.677 4.640 0.012 0.000 0.262 25 D C 0.458 176.769 176.300 0.018 0.000 1.210 25 D CA -0.840 53.169 54.000 0.015 0.000 0.873 25 D CB 0.854 41.664 40.800 0.016 0.000 1.408 25 D HN -0.123 nan 8.370 nan 0.000 0.441 26 E N -0.530 119.684 120.200 0.023 0.000 2.058 26 E HA -0.295 4.062 4.350 0.012 0.000 0.194 26 E C 1.415 178.026 176.600 0.019 0.000 0.997 26 E CA 1.552 57.965 56.400 0.022 0.000 0.801 26 E CB 0.080 29.797 29.700 0.028 0.000 0.746 26 E HN 0.511 nan 8.360 nan 0.000 0.450 27 Q N 0.411 120.222 119.800 0.020 0.000 2.135 27 Q HA -0.217 4.130 4.340 0.012 0.000 0.204 27 Q C 2.176 178.194 176.000 0.029 0.000 0.981 27 Q CA 1.809 57.624 55.803 0.021 0.000 0.856 27 Q CB -0.187 28.561 28.738 0.017 0.000 0.902 27 Q HN 0.330 nan 8.270 nan 0.000 0.425 28 Q N -0.152 119.663 119.800 0.025 0.000 2.061 28 Q HA -0.192 4.155 4.340 0.012 0.000 0.204 28 Q C 1.996 178.023 176.000 0.045 0.000 0.984 28 Q CA 1.336 57.154 55.803 0.026 0.000 0.846 28 Q CB -0.209 28.538 28.738 0.014 0.000 0.902 28 Q HN 0.359 nan 8.270 nan 0.000 0.421 29 L N 0.313 121.561 121.223 0.041 0.000 2.012 29 L HA -0.178 4.169 4.340 0.012 0.000 0.210 29 L C 1.978 178.913 176.870 0.108 0.000 1.073 29 L CA 1.659 56.535 54.840 0.060 0.000 0.748 29 L CB -0.975 41.103 42.059 0.032 0.000 0.891 29 L HN 0.251 nan 8.230 nan 0.000 0.431 30 L N 0.322 121.590 121.223 0.075 0.000 2.083 30 L HA -0.174 4.173 4.340 0.012 0.000 0.209 30 L C 2.368 179.348 176.870 0.183 0.000 1.083 30 L CA 1.521 56.418 54.840 0.095 0.000 0.752 30 L CB -1.196 40.880 42.059 0.028 0.000 0.899 30 L HN 0.403 nan 8.230 nan 0.000 0.433 31 N N -0.065 118.714 118.700 0.131 0.000 2.043 31 N HA -0.156 4.590 4.740 0.012 0.000 0.193 31 N C 1.842 177.466 175.510 0.191 0.000 1.037 31 N CA 1.723 54.851 53.050 0.131 0.000 0.851 31 N CB -0.556 37.968 38.487 0.062 0.000 1.027 31 N HN 0.427 nan 8.380 nan 0.000 0.422 32 A N -0.123 122.807 122.820 0.183 0.000 1.940 32 A HA -0.174 4.153 4.320 0.012 0.000 0.219 32 A C 2.210 179.954 177.584 0.266 0.000 1.176 32 A CA 1.425 53.598 52.037 0.226 0.000 0.631 32 A CB -1.132 17.957 19.000 0.149 0.000 0.814 32 A HN 0.569 nan 8.150 nan 0.000 0.446 33 W N 0.445 121.798 121.300 0.088 0.000 2.379 33 W HA -0.186 4.480 4.660 0.009 0.000 0.307 33 W C 2.399 178.961 176.519 0.072 0.000 1.200 33 W CA 2.015 59.401 57.345 0.068 0.000 1.297 33 W CB -0.259 29.221 29.460 0.034 0.000 1.140 33 W HN 0.433 nan 8.180 nan 0.000 0.507 34 Q N -1.041 119.016 119.800 0.428 0.000 2.096 34 Q HA -0.302 4.045 4.340 0.012 0.000 0.204 34 Q C 2.072 178.117 176.000 0.074 0.000 0.982 34 Q CA 2.066 58.021 55.803 0.253 0.000 0.850 34 Q CB -0.825 28.096 28.738 0.305 0.000 0.901 34 Q HN 0.410 nan 8.270 nan 0.000 0.422 35 Y N 0.832 121.129 120.300 -0.004 0.000 2.089 35 Y HA -0.257 4.300 4.550 0.010 0.000 0.282 35 Y C 2.261 178.107 175.900 -0.090 0.000 1.139 35 Y CA 1.438 59.520 58.100 -0.030 0.000 1.123 35 Y CB -0.768 37.702 38.460 0.017 0.000 0.980 35 Y HN 0.081 nan 8.280 nan 0.000 0.493 36 A N -0.573 122.139 122.820 -0.181 0.000 1.902 36 A HA -0.221 4.106 4.320 0.012 0.000 0.217 36 A C 2.293 179.659 177.584 -0.363 0.000 1.181 36 A CA 2.844 54.702 52.037 -0.298 0.000 0.623 36 A CB -1.574 17.336 19.000 -0.149 0.000 0.818 36 A HN 0.624 nan 8.150 nan 0.000 0.443 37 T N -2.286 111.965 114.554 -0.505 0.000 2.915 37 T HA 0.145 4.502 4.350 0.012 0.000 0.269 37 T C 1.853 176.344 174.700 -0.349 0.000 1.071 37 T CA 1.421 63.194 62.100 -0.544 0.000 1.132 37 T CB -0.439 67.820 68.868 -1.015 0.000 0.878 37 T HN 0.546 nan 8.240 nan 0.000 0.479 38 A N 1.936 124.589 122.820 -0.279 0.000 1.969 38 A HA 0.018 4.345 4.320 0.012 0.000 0.218 38 A C 2.009 179.475 177.584 -0.196 0.000 1.169 38 A CA 0.966 52.899 52.037 -0.174 0.000 0.635 38 A CB -0.485 18.461 19.000 -0.089 0.000 0.810 38 A HN 0.646 nan 8.150 nan 0.000 0.445 39 E N -0.814 119.217 120.200 -0.283 0.000 2.365 39 E HA 0.268 4.625 4.350 0.012 0.000 0.188 39 E C 1.029 177.502 176.600 -0.211 0.000 1.102 39 E CA 0.160 56.400 56.400 -0.266 0.000 0.927 39 E CB -0.387 29.086 29.700 -0.378 0.000 1.073 39 E HN 0.697 nan 8.360 nan 0.000 0.467 40 G N 1.621 110.305 108.800 -0.193 0.000 2.175 40 G HA2 -0.354 3.613 3.960 0.012 0.000 0.265 40 G HA3 -0.354 3.613 3.960 0.012 0.000 0.265 40 G C 0.181 174.975 174.900 -0.176 0.000 0.979 40 G CA 0.269 45.272 45.100 -0.163 0.000 0.663 40 G HN 0.339 nan 8.290 nan 0.000 0.533 41 Q N 0.650 120.323 119.800 -0.212 0.000 2.259 41 Q HA 0.432 4.779 4.340 0.012 0.000 0.246 41 Q C -2.223 173.661 176.000 -0.193 0.000 0.920 41 Q CA -1.746 53.935 55.803 -0.204 0.000 0.895 41 Q CB 1.240 29.859 28.738 -0.198 0.000 1.220 41 Q HN 0.222 nan 8.270 nan 0.000 0.439 42 P HA 0.111 nan 4.420 nan 0.000 0.275 42 P C -0.998 176.346 177.300 0.073 0.000 1.228 42 P CA -0.175 62.899 63.100 -0.043 0.000 0.786 42 P CB 0.760 32.454 31.700 -0.009 0.000 0.927 43 V N 3.221 123.219 119.914 0.140 0.000 2.604 43 V HA 0.425 4.552 4.120 0.012 0.000 0.305 43 V C -0.213 176.045 176.094 0.274 0.000 1.043 43 V CA -0.689 61.738 62.300 0.211 0.000 0.888 43 V CB 1.779 33.690 31.823 0.147 0.000 0.995 43 V HN 0.363 nan 8.190 nan 0.000 0.429 44 L N 5.923 127.275 121.223 0.215 0.000 2.349 44 L HA 0.644 4.991 4.340 0.012 0.000 0.278 44 L C -0.738 176.173 176.870 0.069 0.000 0.996 44 L CA -0.129 54.765 54.840 0.090 0.000 0.825 44 L CB 1.376 43.354 42.059 -0.135 0.000 1.243 44 L HN 0.429 nan 8.230 nan 0.000 0.412 45 I N 6.015 126.629 120.570 0.073 0.000 2.396 45 I HA 0.393 4.570 4.170 0.012 0.000 0.292 45 I C -0.255 175.875 176.117 0.021 0.000 0.999 45 I CA -0.445 60.883 61.300 0.046 0.000 1.310 45 I CB 1.084 39.114 38.000 0.050 0.000 1.404 45 I HN 0.542 nan 8.210 nan 0.000 0.496 46 L N 4.192 125.421 121.223 0.009 0.000 2.386 46 L HA 0.568 4.915 4.340 0.012 0.000 0.271 46 L C 1.002 177.890 176.870 0.030 0.000 0.993 46 L CA -0.498 54.359 54.840 0.028 0.000 0.819 46 L CB 2.202 44.303 42.059 0.069 0.000 1.294 46 L HN 0.752 nan 8.230 nan 0.000 0.414 47 G N 0.747 109.570 108.800 0.038 0.000 2.586 47 G HA2 -0.005 3.962 3.960 0.012 0.000 0.199 47 G HA3 -0.005 3.962 3.960 0.012 0.000 0.199 47 G C 0.614 175.576 174.900 0.103 0.000 1.614 47 G CA 0.081 45.213 45.100 0.054 0.000 0.921 47 G HN 0.713 nan 8.290 nan 0.000 0.428 48 E N 0.677 120.939 120.200 0.105 0.000 2.465 48 E HA 0.230 4.587 4.350 0.012 0.000 0.191 48 E C 1.445 178.135 176.600 0.150 0.000 1.053 48 E CA 0.247 56.731 56.400 0.139 0.000 0.869 48 E CB 0.225 29.986 29.700 0.102 0.000 0.977 48 E HN 0.592 nan 8.360 nan 0.000 0.483 49 G N 2.475 111.356 108.800 0.135 0.000 2.258 49 G HA2 -0.366 3.601 3.960 0.012 0.000 0.274 49 G HA3 -0.366 3.601 3.960 0.012 0.000 0.274 49 G C 0.964 175.913 174.900 0.083 0.000 1.021 49 G CA 0.839 46.017 45.100 0.131 0.000 0.798 49 G HN 0.421 nan 8.290 nan 0.000 0.507 50 S N -1.498 114.228 115.700 0.043 0.000 2.603 50 S HA 0.139 4.616 4.470 0.012 0.000 0.220 50 S C 1.201 175.792 174.600 -0.015 0.000 0.967 50 S CA 0.860 59.064 58.200 0.007 0.000 0.920 50 S CB 0.215 63.408 63.200 -0.012 0.000 0.773 50 S HN 0.454 nan 8.310 nan 0.000 0.529 51 N N 0.958 119.649 118.700 -0.015 0.000 2.241 51 N HA 0.161 4.908 4.740 0.012 0.000 0.238 51 N C -0.555 174.932 175.510 -0.039 0.000 1.244 51 N CA -0.079 52.950 53.050 -0.036 0.000 0.880 51 N CB 1.413 39.861 38.487 -0.065 0.000 1.179 51 N HN 0.369 nan 8.380 nan 0.000 0.513 52 V N -0.902 118.989 119.914 -0.039 0.000 2.680 52 V HA 0.671 4.798 4.120 0.012 0.000 0.309 52 V C -0.629 175.374 176.094 -0.153 0.000 1.052 52 V CA -1.180 61.024 62.300 -0.159 0.000 0.908 52 V CB 1.913 33.527 31.823 -0.348 0.000 1.001 52 V HN -0.043 nan 8.190 nan 0.000 0.431 53 L N 4.800 125.882 121.223 -0.236 0.000 2.294 53 L HA 0.663 5.010 4.340 0.012 0.000 0.283 53 L C -0.821 175.814 176.870 -0.391 0.000 1.015 53 L CA -0.268 54.385 54.840 -0.311 0.000 0.831 53 L CB 0.837 42.595 42.059 -0.501 0.000 1.217 53 L HN 0.636 nan 8.230 nan 0.000 0.420 54 F N 5.489 125.413 119.950 -0.044 0.000 2.472 54 F HA 0.187 4.718 4.527 0.007 0.000 0.364 54 F C 1.191 177.031 175.800 0.067 0.000 1.090 54 F CA 0.003 58.030 58.000 0.045 0.000 1.188 54 F CB 0.607 39.707 39.000 0.166 0.000 1.105 54 F HN 0.476 nan 8.300 nan 0.000 0.536 55 L N 1.665 122.973 121.223 0.141 0.000 2.209 55 L HA 0.113 4.460 4.340 0.012 0.000 0.207 55 L C 0.535 177.379 176.870 -0.043 0.000 1.094 55 L CA 0.933 55.800 54.840 0.046 0.000 0.790 55 L CB -0.137 41.921 42.059 -0.001 0.000 0.932 55 L HN 0.585 nan 8.230 nan 0.000 0.447 56 E N -1.604 118.480 120.200 -0.194 0.000 2.446 56 E HA 0.233 4.590 4.350 0.012 0.000 0.269 56 E C -1.267 175.016 176.600 -0.529 0.000 0.977 56 E CA -0.994 55.120 56.400 -0.477 0.000 0.854 56 E CB 1.126 30.734 29.700 -0.154 0.000 1.545 56 E HN -0.131 nan 8.360 nan 0.000 0.448 57 D N 0.913 121.096 120.400 -0.362 0.000 2.390 57 D HA 0.037 4.683 4.640 0.012 0.000 0.249 57 D C -1.017 175.279 176.300 -0.007 0.000 1.144 57 D CA 0.374 54.299 54.000 -0.125 0.000 0.880 57 D CB 0.268 41.022 40.800 -0.078 0.000 1.182 57 D HN 0.255 nan 8.370 nan 0.000 0.451 58 Y N 2.395 122.642 120.300 -0.088 0.000 2.436 58 Y HA 0.086 4.644 4.550 0.014 0.000 0.343 58 Y C 1.450 177.328 175.900 -0.037 0.000 1.008 58 Y CA -0.234 57.845 58.100 -0.035 0.000 1.241 58 Y CB 0.539 38.976 38.460 -0.039 0.000 1.153 58 Y HN 0.286 nan 8.280 nan 0.000 0.521 59 R N 3.103 123.285 120.500 -0.530 0.000 2.328 59 R HA 0.041 4.387 4.340 0.012 0.000 0.207 59 R C 0.907 176.952 176.300 -0.426 0.000 1.056 59 R CA 0.750 56.613 56.100 -0.394 0.000 1.016 59 R CB 0.075 30.197 30.300 -0.297 0.000 0.872 59 R HN 0.835 nan 8.270 nan 0.000 0.471 60 G N -0.674 107.714 108.800 -0.688 0.000 3.211 60 G HA2 0.252 4.219 3.960 0.012 0.000 0.167 60 G HA3 0.252 4.219 3.960 0.012 0.000 0.167 60 G C -0.923 173.987 174.900 0.017 0.000 1.212 60 G CA -0.332 44.575 45.100 -0.322 0.000 0.928 60 G HN -0.064 nan 8.290 nan 0.000 0.607 61 T N 0.510 115.157 114.554 0.154 0.000 2.794 61 T HA 0.501 4.858 4.350 0.012 0.000 0.280 61 T C -0.509 174.335 174.700 0.239 0.000 0.987 61 T CA -0.157 62.064 62.100 0.203 0.000 0.993 61 T CB 1.684 70.639 68.868 0.144 0.000 0.939 61 T HN 0.269 nan 8.240 nan 0.000 0.449 62 V N 5.358 125.342 119.914 0.117 0.000 2.333 62 V HA 0.367 4.494 4.120 0.012 0.000 0.274 62 V C 0.162 176.181 176.094 -0.124 0.000 1.028 62 V CA -0.682 61.612 62.300 -0.011 0.000 0.851 62 V CB 0.407 32.179 31.823 -0.084 0.000 1.000 62 V HN 0.778 nan 8.190 nan 0.000 0.456 63 I N 5.889 126.421 120.570 -0.064 0.000 2.342 63 I HA 0.314 4.491 4.170 0.012 0.000 0.291 63 I C -0.455 175.584 176.117 -0.131 0.000 1.010 63 I CA -0.512 60.729 61.300 -0.097 0.000 1.308 63 I CB 1.361 39.364 38.000 0.005 0.000 1.400 63 I HN 0.361 nan 8.210 nan 0.000 0.488 64 I N 6.459 126.897 120.570 -0.221 0.000 2.291 64 I HA 0.118 4.295 4.170 0.012 0.000 0.292 64 I C 0.516 176.576 176.117 -0.094 0.000 1.064 64 I CA -0.426 60.754 61.300 -0.200 0.000 1.269 64 I CB -0.124 37.619 38.000 -0.428 0.000 1.418 64 I HN 0.451 nan 8.210 nan 0.000 0.485 65 N N 6.806 125.484 118.700 -0.036 0.000 2.416 65 N HA 0.048 4.795 4.740 0.012 0.000 0.271 65 N C 0.125 175.635 175.510 0.001 0.000 1.245 65 N CA 0.225 53.267 53.050 -0.013 0.000 0.940 65 N CB 0.553 39.038 38.487 -0.003 0.000 1.175 65 N HN 0.281 nan 8.380 nan 0.000 0.483 66 R N 4.050 124.549 120.500 -0.002 0.000 2.727 66 R HA 0.291 4.638 4.340 0.012 0.000 0.410 66 R C -0.248 176.057 176.300 0.007 0.000 1.101 66 R CA -0.397 55.710 56.100 0.011 0.000 1.045 66 R CB -0.000 30.309 30.300 0.015 0.000 1.380 66 R HN 0.545 nan 8.270 nan 0.000 0.587 67 I N 1.849 122.422 120.570 0.005 0.000 2.406 67 I HA 0.057 4.234 4.170 0.012 0.000 0.293 67 I C 0.734 176.852 176.117 0.001 0.000 1.101 67 I CA 0.559 61.863 61.300 0.006 0.000 1.334 67 I CB 0.379 38.385 38.000 0.010 0.000 1.421 67 I HN -0.149 nan 8.210 nan 0.000 0.513 68 K N 4.005 124.404 120.400 -0.002 0.000 2.502 68 K HA 0.870 5.197 4.320 0.012 0.000 0.256 68 K C -0.088 176.503 176.600 -0.016 0.000 1.053 68 K CA -0.856 55.422 56.287 -0.016 0.000 1.002 68 K CB 1.524 34.010 32.500 -0.023 0.000 1.384 68 K HN 0.711 nan 8.250 nan 0.000 0.537 69 G N 0.522 109.299 108.800 -0.038 0.000 2.906 69 G HA2 -0.004 3.962 3.960 0.012 0.000 0.686 69 G HA3 -0.004 3.962 3.960 0.012 0.000 0.686 69 G C -1.244 173.636 174.900 -0.033 0.000 1.170 69 G CA -1.013 44.069 45.100 -0.028 0.000 0.775 69 G HN 0.239 nan 8.290 nan 0.000 0.630 70 I N 0.936 121.481 120.570 -0.043 0.000 2.530 70 I HA 0.593 4.770 4.170 0.012 0.000 0.297 70 I C 0.254 176.415 176.117 0.074 0.000 1.011 70 I CA -0.773 60.520 61.300 -0.012 0.000 1.107 70 I CB 1.864 39.811 38.000 -0.088 0.000 1.285 70 I HN 0.653 nan 8.210 nan 0.000 0.436 71 E N 5.406 125.697 120.200 0.150 0.000 2.224 71 E HA 0.565 4.922 4.350 0.012 0.000 0.265 71 E C -1.086 175.645 176.600 0.218 0.000 0.878 71 E CA -0.550 55.961 56.400 0.185 0.000 0.759 71 E CB 2.985 32.825 29.700 0.232 0.000 1.164 71 E HN 0.430 nan 8.360 nan 0.000 0.414 72 I N 3.264 123.955 120.570 0.201 0.000 2.359 72 I HA 0.144 4.321 4.170 0.012 0.000 0.284 72 I C -0.215 176.080 176.117 0.297 0.000 1.018 72 I CA -0.442 61.000 61.300 0.236 0.000 1.173 72 I CB 0.768 38.866 38.000 0.163 0.000 1.326 72 I HN 0.438 nan 8.210 nan 0.000 0.462 73 H N 6.565 125.779 119.070 0.240 0.000 2.552 73 H HA 0.192 4.755 4.556 0.011 0.000 0.311 73 H C -0.908 174.575 175.328 0.259 0.000 1.071 73 H CA -0.774 55.395 56.048 0.201 0.000 1.307 73 H CB 1.304 31.151 29.762 0.142 0.000 1.416 73 H HN 0.510 nan 8.280 nan 0.000 0.464 74 D N 4.512 124.973 120.400 0.102 0.000 2.348 74 D HA 0.051 4.698 4.640 0.012 0.000 0.253 74 D C -0.459 175.721 176.300 -0.199 0.000 1.161 74 D CA 0.296 54.309 54.000 0.022 0.000 0.876 74 D CB 0.900 41.762 40.800 0.103 0.000 1.160 74 D HN 0.627 nan 8.370 nan 0.000 0.459 75 E N 3.463 123.584 120.200 -0.130 0.000 2.312 75 E HA 0.247 4.604 4.350 0.012 0.000 0.267 75 E C -1.733 174.814 176.600 -0.088 0.000 0.894 75 E CA -1.742 54.584 56.400 -0.122 0.000 0.773 75 E CB 1.834 31.503 29.700 -0.052 0.000 1.241 75 E HN 0.170 nan 8.360 nan 0.000 0.432 76 P HA -0.170 nan 4.420 nan 0.000 0.218 76 P C 0.766 177.991 177.300 -0.124 0.000 1.148 76 P CA 1.404 64.455 63.100 -0.082 0.000 0.822 76 P CB 0.242 31.913 31.700 -0.049 0.000 0.784 77 D N -0.763 119.578 120.400 -0.097 0.000 2.289 77 D HA 0.114 4.761 4.640 0.012 0.000 0.207 77 D C 0.590 176.766 176.300 -0.207 0.000 0.966 77 D CA 0.437 54.369 54.000 -0.113 0.000 0.868 77 D CB 0.222 41.003 40.800 -0.031 0.000 0.943 77 D HN 0.098 nan 8.370 nan 0.000 0.514 78 A N -0.433 122.249 122.820 -0.230 0.000 2.594 78 A HA 0.422 4.749 4.320 0.012 0.000 0.296 78 A C -1.697 175.750 177.584 -0.228 0.000 1.061 78 A CA -0.948 50.902 52.037 -0.312 0.000 0.689 78 A CB 0.701 19.551 19.000 -0.250 0.000 1.280 78 A HN 0.133 nan 8.150 nan 0.000 0.406 79 W N 1.502 122.795 121.300 -0.011 0.000 2.322 79 W HA 0.491 5.160 4.660 0.016 0.000 0.307 79 W C -1.192 175.336 176.519 0.014 0.000 1.220 79 W CA -0.147 57.226 57.345 0.047 0.000 1.210 79 W CB 0.580 30.049 29.460 0.016 0.000 1.223 79 W HN 0.607 nan 8.180 nan 0.000 0.511 80 Y N 3.196 123.643 120.300 0.245 0.000 2.331 80 Y HA 0.399 4.956 4.550 0.011 0.000 0.338 80 Y C 0.375 176.427 175.900 0.254 0.000 0.976 80 Y CA -0.699 57.538 58.100 0.228 0.000 1.137 80 Y CB 0.964 39.567 38.460 0.238 0.000 1.172 80 Y HN 0.050 nan 8.280 nan 0.000 0.478 81 L N 3.982 125.395 121.223 0.316 0.000 2.329 81 L HA 0.446 4.793 4.340 0.012 0.000 0.279 81 L C -0.302 176.716 176.870 0.246 0.000 1.014 81 L CA -0.820 54.167 54.840 0.245 0.000 0.814 81 L CB 1.554 43.694 42.059 0.135 0.000 1.257 81 L HN 0.612 nan 8.230 nan 0.000 0.424 82 H N 3.716 122.894 119.070 0.180 0.000 2.673 82 H HA 0.462 5.026 4.556 0.013 0.000 0.293 82 H C -1.631 173.762 175.328 0.109 0.000 1.065 82 H CA -0.450 55.703 56.048 0.175 0.000 1.236 82 H CB 1.469 31.366 29.762 0.226 0.000 1.389 82 H HN 0.345 nan 8.280 nan 0.000 0.481 83 V N 4.400 124.185 119.914 -0.215 0.000 2.435 83 V HA 0.309 4.436 4.120 0.012 0.000 0.290 83 V C 1.140 177.113 176.094 -0.200 0.000 1.030 83 V CA -0.709 61.503 62.300 -0.146 0.000 0.881 83 V CB 1.517 33.303 31.823 -0.061 0.000 0.983 83 V HN 0.891 nan 8.190 nan 0.000 0.445 84 G N 2.779 111.507 108.800 -0.119 0.000 2.432 84 G HA2 0.349 4.316 3.960 0.012 0.000 0.239 84 G HA3 0.349 4.316 3.960 0.012 0.000 0.239 84 G C 1.092 175.966 174.900 -0.043 0.000 1.291 84 G CA 0.248 45.305 45.100 -0.072 0.000 0.863 84 G HN 1.121 nan 8.290 nan 0.000 0.560 85 A N 1.980 124.783 122.820 -0.030 0.000 1.978 85 A HA 0.015 4.342 4.320 0.012 0.000 0.220 85 A C 2.475 180.064 177.584 0.007 0.000 1.170 85 A CA 2.108 54.137 52.037 -0.014 0.000 0.636 85 A CB -0.462 18.526 19.000 -0.019 0.000 0.810 85 A HN 1.094 nan 8.150 nan 0.000 0.448 86 G N -0.726 108.078 108.800 0.007 0.000 2.920 86 G HA2 0.108 4.075 3.960 0.012 0.000 0.208 86 G HA3 0.108 4.075 3.960 0.012 0.000 0.208 86 G C 0.333 175.248 174.900 0.025 0.000 1.159 86 G CA -0.229 44.883 45.100 0.019 0.000 0.784 86 G HN 0.416 nan 8.290 nan 0.000 0.535 87 E N 1.347 121.556 120.200 0.015 0.000 2.376 87 E HA -0.029 4.328 4.350 0.012 0.000 0.266 87 E C 0.004 176.635 176.600 0.051 0.000 1.009 87 E CA -0.233 56.172 56.400 0.008 0.000 0.902 87 E CB 0.707 30.394 29.700 -0.022 0.000 0.972 87 E HN 0.269 nan 8.360 nan 0.000 0.439 88 N N 3.989 122.715 118.700 0.043 0.000 2.431 88 N HA -0.087 4.660 4.740 0.012 0.000 0.265 88 N C 1.113 176.691 175.510 0.115 0.000 1.184 88 N CA -0.034 53.072 53.050 0.094 0.000 0.943 88 N CB 0.355 38.887 38.487 0.074 0.000 1.080 88 N HN 0.628 nan 8.380 nan 0.000 0.477 89 W N 5.451 126.772 121.300 0.034 0.000 2.317 89 W HA -0.258 4.405 4.660 0.004 0.000 0.318 89 W C 1.813 178.387 176.519 0.090 0.000 1.227 89 W CA 1.565 58.938 57.345 0.046 0.000 1.269 89 W CB -0.618 28.868 29.460 0.043 0.000 1.155 89 W HN 0.777 nan 8.180 nan 0.000 0.484 90 H N 0.580 119.717 119.070 0.111 0.000 2.387 90 H HA -0.148 4.408 4.556 -0.000 0.000 0.299 90 H C 2.341 177.643 175.328 -0.043 0.000 1.099 90 H CA 1.899 57.971 56.048 0.041 0.000 1.315 90 H CB -0.042 29.802 29.762 0.137 0.000 1.380 90 H HN 0.170 nan 8.280 nan 0.000 0.513 91 R N -0.119 120.302 120.500 -0.131 0.000 2.115 91 R HA -0.092 4.255 4.340 0.012 0.000 0.226 91 R C 2.507 178.673 176.300 -0.224 0.000 1.100 91 R CA 0.807 56.792 56.100 -0.193 0.000 0.980 91 R CB -0.101 30.146 30.300 -0.089 0.000 0.875 91 R HN 0.239 nan 8.270 nan 0.000 0.445 92 L N 0.662 121.720 121.223 -0.275 0.000 2.017 92 L HA -0.145 4.202 4.340 0.012 0.000 0.208 92 L C 2.042 178.694 176.870 -0.364 0.000 1.073 92 L CA 1.523 56.176 54.840 -0.312 0.000 0.745 92 L CB -0.293 41.501 42.059 -0.443 0.000 0.894 92 L HN -0.129 nan 8.230 nan 0.000 0.432 93 V N -0.200 119.400 119.914 -0.524 0.000 2.287 93 V HA -0.351 3.776 4.120 0.012 0.000 0.248 93 V C 2.606 178.509 176.094 -0.318 0.000 1.053 93 V CA 2.244 64.319 62.300 -0.375 0.000 1.027 93 V CB -0.776 30.935 31.823 -0.186 0.000 0.646 93 V HN 0.455 nan 8.190 nan 0.000 0.447 94 K N -1.037 119.138 120.400 -0.375 0.000 2.026 94 K HA -0.217 4.109 4.320 0.012 0.000 0.208 94 K C 2.219 178.644 176.600 -0.291 0.000 1.048 94 K CA 2.044 58.078 56.287 -0.423 0.000 0.929 94 K CB -0.402 31.851 32.500 -0.411 0.000 0.713 94 K HN 0.570 nan 8.250 nan 0.000 0.439 95 Y N 2.055 122.159 120.300 -0.326 0.000 2.145 95 Y HA -0.279 4.280 4.550 0.016 0.000 0.286 95 Y C 2.507 178.234 175.900 -0.288 0.000 1.145 95 Y CA 2.213 60.150 58.100 -0.271 0.000 1.148 95 Y CB -0.721 37.602 38.460 -0.229 0.000 0.981 95 Y HN 0.189 nan 8.280 nan 0.000 0.507 96 T N -1.282 113.094 114.554 -0.298 0.000 2.746 96 T HA -0.217 4.140 4.350 0.012 0.000 0.267 96 T C 1.970 176.388 174.700 -0.469 0.000 1.039 96 T CA 1.791 63.644 62.100 -0.412 0.000 1.142 96 T CB -0.941 67.765 68.868 -0.271 0.000 0.866 96 T HN 0.416 nan 8.240 nan 0.000 0.444 97 L N 0.922 121.900 121.223 -0.408 0.000 2.027 97 L HA -0.063 4.284 4.340 0.012 0.000 0.206 97 L C 3.255 179.874 176.870 -0.419 0.000 1.074 97 L CA 1.687 56.279 54.840 -0.413 0.000 0.745 97 L CB -0.749 41.052 42.059 -0.429 0.000 0.898 97 L HN 0.366 nan 8.230 nan 0.000 0.433 98 Q N 0.334 119.885 119.800 -0.416 0.000 2.135 98 Q HA -0.233 4.114 4.340 0.012 0.000 0.204 98 Q C 1.463 177.224 176.000 -0.398 0.000 0.981 98 Q CA 1.458 57.042 55.803 -0.365 0.000 0.856 98 Q CB 0.110 28.659 28.738 -0.314 0.000 0.902 98 Q HN 0.422 nan 8.270 nan 0.000 0.425 99 E N -0.696 119.174 120.200 -0.550 0.000 2.494 99 E HA 0.056 4.413 4.350 0.012 0.000 0.193 99 E C 0.754 177.039 176.600 -0.525 0.000 1.074 99 E CA 0.695 56.750 56.400 -0.574 0.000 0.867 99 E CB 0.292 29.488 29.700 -0.840 0.000 0.924 99 E HN 0.587 nan 8.360 nan 0.000 0.502 100 G N 1.796 110.311 108.800 -0.475 0.000 2.176 100 G HA2 -0.303 3.664 3.960 0.012 0.000 0.252 100 G HA3 -0.303 3.664 3.960 0.012 0.000 0.252 100 G C 0.281 174.762 174.900 -0.700 0.000 1.024 100 G CA 0.448 45.285 45.100 -0.439 0.000 0.755 100 G HN 0.228 nan 8.290 nan 0.000 0.507 101 M N 1.028 120.133 119.600 -0.824 0.000 2.182 101 M HA 0.279 4.766 4.480 0.012 0.000 0.285 101 M C -2.529 173.515 176.300 -0.426 0.000 0.956 101 M CA -1.698 52.952 55.300 -1.085 0.000 0.878 101 M CB 1.651 33.556 32.600 -1.158 0.000 1.373 101 M HN -0.051 nan 8.290 nan 0.000 0.393 102 P HA 0.440 nan 4.420 nan 0.000 0.276 102 P C 0.856 178.231 177.300 0.125 0.000 1.261 102 P CA 0.329 63.307 63.100 -0.202 0.000 0.800 102 P CB 0.987 32.291 31.700 -0.660 0.000 1.066 103 G N -0.900 108.038 108.800 0.230 0.000 2.425 103 G HA2 -0.143 3.824 3.960 0.012 0.000 0.177 103 G HA3 -0.143 3.824 3.960 0.012 0.000 0.177 103 G C 0.498 175.534 174.900 0.226 0.000 0.999 103 G CA -0.117 45.175 45.100 0.321 0.000 0.723 103 G HN 0.434 nan 8.290 nan 0.000 0.491 104 L N 1.567 122.885 121.223 0.158 0.000 2.638 104 L HA 0.187 4.534 4.340 0.012 0.000 0.232 104 L C 2.673 179.679 176.870 0.226 0.000 1.099 104 L CA 0.765 55.708 54.840 0.172 0.000 0.883 104 L CB -0.013 42.050 42.059 0.007 0.000 1.136 104 L HN 0.372 nan 8.230 nan 0.000 0.492 105 E N 0.918 121.251 120.200 0.222 0.000 2.208 105 E HA -0.293 4.064 4.350 0.012 0.000 0.202 105 E C 0.975 177.741 176.600 0.276 0.000 1.014 105 E CA 2.009 58.590 56.400 0.302 0.000 0.819 105 E CB -0.659 29.212 29.700 0.284 0.000 0.735 105 E HN 0.508 nan 8.360 nan 0.000 0.469 106 N N 0.511 119.361 118.700 0.250 0.000 2.331 106 N HA 0.014 4.761 4.740 0.012 0.000 0.180 106 N C 1.403 177.065 175.510 0.253 0.000 1.019 106 N CA 0.785 53.968 53.050 0.223 0.000 0.881 106 N CB -0.060 38.551 38.487 0.207 0.000 0.972 106 N HN 0.198 nan 8.380 nan 0.000 0.435 107 L N 0.221 121.620 121.223 0.294 0.000 2.653 107 L HA 0.358 4.705 4.340 0.012 0.000 0.232 107 L C 0.317 177.476 176.870 0.482 0.000 1.169 107 L CA -0.657 54.396 54.840 0.354 0.000 0.951 107 L CB -0.385 41.945 42.059 0.451 0.000 1.181 107 L HN 0.056 nan 8.230 nan 0.000 0.460 108 A N 0.070 123.095 122.820 0.341 0.000 2.511 108 A HA 0.206 4.533 4.320 0.012 0.000 0.242 108 A C 1.016 178.721 177.584 0.201 0.000 1.069 108 A CA -0.123 52.102 52.037 0.312 0.000 0.763 108 A CB 0.365 19.366 19.000 0.001 0.000 1.001 108 A HN 0.406 nan 8.150 nan 0.000 0.498 109 L N 0.683 122.077 121.223 0.285 0.000 5.081 109 L HA -0.195 4.152 4.340 0.012 0.000 0.423 109 L C 0.328 177.212 176.870 0.024 0.000 1.019 109 L CA 0.928 55.698 54.840 -0.116 0.000 1.223 109 L CB -1.836 40.067 42.059 -0.260 0.000 1.940 109 L HN 0.704 nan 8.230 nan 0.000 0.675 110 I N 2.422 123.094 120.570 0.171 0.000 2.742 110 I HA 0.048 4.225 4.170 0.012 0.000 0.287 110 I C -1.247 174.958 176.117 0.147 0.000 1.186 110 I CA -1.126 60.233 61.300 0.098 0.000 1.417 110 I CB -0.072 37.937 38.000 0.015 0.000 1.377 110 I HN 0.051 nan 8.210 nan 0.000 0.556 111 P HA 0.319 nan 4.420 nan 0.000 0.274 111 P C 0.189 177.530 177.300 0.068 0.000 1.260 111 P CA 0.137 63.279 63.100 0.070 0.000 0.793 111 P CB 0.617 32.324 31.700 0.013 0.000 1.048 112 G N -1.699 107.153 108.800 0.086 0.000 2.655 112 G HA2 -0.103 3.864 3.960 0.012 0.000 0.680 112 G HA3 -0.103 3.864 3.960 0.012 0.000 0.680 112 G C -0.811 174.169 174.900 0.133 0.000 1.302 112 G CA -0.739 44.407 45.100 0.077 0.000 0.872 112 G HN 0.699 nan 8.290 nan 0.000 0.540 113 C N -0.796 118.562 119.300 0.097 0.000 2.382 113 C HA 0.525 4.992 4.460 0.012 0.000 0.363 113 C C 2.316 177.387 174.990 0.136 0.000 1.213 113 C CA 0.053 59.138 59.018 0.112 0.000 2.363 113 C CB 1.137 28.917 27.740 0.067 0.000 2.397 113 C HN 0.762 nan 8.230 nan 0.000 0.573 114 V N 2.437 122.456 119.914 0.174 0.000 2.407 114 V HA -0.085 4.042 4.120 0.012 0.000 0.248 114 V C 2.394 178.529 176.094 0.069 0.000 1.055 114 V CA 2.514 64.949 62.300 0.225 0.000 1.049 114 V CB -1.247 30.702 31.823 0.211 0.000 0.662 114 V HN 1.177 nan 8.190 nan 0.000 0.455 115 G N -0.343 108.464 108.800 0.012 0.000 2.462 115 G HA2 -0.214 3.753 3.960 0.012 0.000 0.220 115 G HA3 -0.214 3.753 3.960 0.012 0.000 0.220 115 G C 1.699 176.537 174.900 -0.104 0.000 1.121 115 G CA 1.218 46.285 45.100 -0.055 0.000 0.758 115 G HN 0.567 nan 8.290 nan 0.000 0.559 116 S N 0.837 116.494 115.700 -0.071 0.000 2.470 116 S HA -0.057 4.420 4.470 0.012 0.000 0.225 116 S C 2.624 177.153 174.600 -0.118 0.000 1.006 116 S CA 1.051 59.199 58.200 -0.087 0.000 0.934 116 S CB -0.002 63.165 63.200 -0.056 0.000 0.778 116 S HN 0.637 nan 8.310 nan 0.000 0.517 117 S N 2.736 118.345 115.700 -0.152 0.000 2.383 117 S HA -0.030 4.447 4.470 0.012 0.000 0.229 117 S C -0.704 173.785 174.600 -0.184 0.000 1.030 117 S CA 0.957 58.994 58.200 -0.272 0.000 1.002 117 S CB -1.775 61.141 63.200 -0.473 0.000 0.829 117 S HN 0.372 nan 8.310 nan 0.000 0.467 118 P HA 0.012 nan 4.420 nan 0.000 0.217 118 P C 1.597 179.081 177.300 0.307 0.000 1.150 118 P CA 0.896 64.124 63.100 0.215 0.000 0.832 118 P CB -0.277 31.595 31.700 0.287 0.000 0.787 119 I N 0.077 120.711 120.570 0.106 0.000 2.151 119 I HA -0.265 3.911 4.170 0.012 0.000 0.243 119 I C 1.907 178.087 176.117 0.104 0.000 1.080 119 I CA 1.977 63.363 61.300 0.144 0.000 1.339 119 I CB -0.801 37.209 38.000 0.016 0.000 1.039 119 I HN 0.121 nan 8.210 nan 0.000 0.409 120 Q N 0.364 120.169 119.800 0.008 0.000 2.186 120 Q HA 0.183 4.530 4.340 0.012 0.000 0.241 120 Q C 0.196 176.154 176.000 -0.071 0.000 0.849 120 Q CA -0.332 55.446 55.803 -0.042 0.000 1.053 120 Q CB -0.109 28.567 28.738 -0.103 0.000 1.146 120 Q HN 0.277 nan 8.270 nan 0.000 0.475 121 N N 1.931 120.601 118.700 -0.050 0.000 2.666 121 N HA -0.207 4.540 4.740 0.012 0.000 0.274 121 N C -0.601 174.750 175.510 -0.265 0.000 1.043 121 N CA 0.823 53.724 53.050 -0.248 0.000 0.782 121 N CB -1.017 37.367 38.487 -0.171 0.000 0.912 121 N HN 0.782 nan 8.380 nan 0.000 0.556 122 I N -1.179 119.204 120.570 -0.311 0.000 2.906 122 I HA 0.304 4.481 4.170 0.012 0.000 0.301 122 I C 1.083 177.041 176.117 -0.265 0.000 1.221 122 I CA 0.426 61.536 61.300 -0.316 0.000 1.435 122 I CB 0.204 37.918 38.000 -0.477 0.000 1.345 122 I HN 0.338 nan 8.210 nan 0.000 0.558 123 G N 4.229 112.912 108.800 -0.195 0.000 2.638 123 G HA2 0.817 4.784 3.960 0.012 0.000 0.302 123 G HA3 0.817 4.784 3.960 0.012 0.000 0.302 123 G C -1.393 173.392 174.900 -0.192 0.000 1.365 123 G CA -0.351 44.651 45.100 -0.163 0.000 0.987 123 G HN 1.156 nan 8.290 nan 0.000 0.495 124 A N 0.624 123.324 122.820 -0.200 0.000 2.612 124 A HA 0.686 5.013 4.320 0.012 0.000 0.293 124 A C -0.656 176.729 177.584 -0.333 0.000 1.075 124 A CA -0.779 51.041 52.037 -0.362 0.000 0.680 124 A CB 0.416 19.316 19.000 -0.168 0.000 1.279 124 A HN 1.636 nan 8.150 nan 0.000 0.411 125 Y N 0.102 120.097 120.300 -0.507 0.000 3.001 125 Y HA -0.168 4.387 4.550 0.010 0.000 0.207 125 Y C 1.727 177.543 175.900 -0.140 0.000 1.231 125 Y CA 1.894 59.729 58.100 -0.442 0.000 1.024 125 Y CB -1.424 36.948 38.460 -0.146 0.000 1.267 125 Y HN 2.524 nan 8.280 nan 0.000 0.501 126 G N -2.573 106.162 108.800 -0.108 0.000 2.241 126 G HA2 -0.239 3.728 3.960 0.012 0.000 0.244 126 G HA3 -0.239 3.728 3.960 0.012 0.000 0.244 126 G C -0.118 174.784 174.900 0.003 0.000 0.998 126 G CA -0.134 44.994 45.100 0.046 0.000 0.621 126 G HN 0.697 nan 8.290 nan 0.000 0.519 127 V N 1.079 120.984 119.914 -0.014 0.000 2.604 127 V HA 0.658 4.785 4.120 0.012 0.000 0.305 127 V C -0.033 176.027 176.094 -0.056 0.000 1.043 127 V CA -0.762 61.533 62.300 -0.009 0.000 0.888 127 V CB 1.821 33.674 31.823 0.050 0.000 0.995 127 V HN 0.376 nan 8.190 nan 0.000 0.429 128 E N 1.777 121.931 120.200 -0.077 0.000 2.221 128 E HA 0.353 4.710 4.350 0.012 0.000 0.268 128 E C 0.494 176.987 176.600 -0.179 0.000 0.933 128 E CA -0.837 55.480 56.400 -0.138 0.000 0.809 128 E CB 2.392 32.009 29.700 -0.140 0.000 1.190 128 E HN 0.549 nan 8.360 nan 0.000 0.406 129 L N 2.689 123.739 121.223 -0.287 0.000 2.129 129 L HA -0.292 4.055 4.340 0.012 0.000 0.212 129 L C 2.476 179.123 176.870 -0.371 0.000 1.087 129 L CA 2.034 56.681 54.840 -0.323 0.000 0.757 129 L CB -0.394 41.394 42.059 -0.452 0.000 0.896 129 L HN 0.627 nan 8.230 nan 0.000 0.434 130 Q N -0.785 118.656 119.800 -0.598 0.000 2.217 130 Q HA -0.335 4.012 4.340 0.012 0.000 0.209 130 Q C 2.224 178.184 176.000 -0.067 0.000 0.988 130 Q CA 2.128 57.699 55.803 -0.388 0.000 0.878 130 Q CB -0.726 27.883 28.738 -0.214 0.000 0.909 130 Q HN 0.582 nan 8.270 nan 0.000 0.424 131 R N 1.228 121.689 120.500 -0.065 0.000 2.092 131 R HA -0.093 4.254 4.340 0.012 0.000 0.231 131 R C 1.777 178.089 176.300 0.020 0.000 1.119 131 R CA 1.652 57.749 56.100 -0.004 0.000 0.970 131 R CB 0.135 30.433 30.300 -0.003 0.000 0.864 131 R HN 0.378 nan 8.270 nan 0.000 0.440 132 V N -2.263 117.665 119.914 0.023 0.000 3.427 132 V HA 0.250 4.377 4.120 0.012 0.000 0.305 132 V C 0.398 176.517 176.094 0.041 0.000 1.412 132 V CA -0.865 61.460 62.300 0.041 0.000 1.086 132 V CB -0.403 31.472 31.823 0.087 0.000 0.964 132 V HN 0.251 nan 8.190 nan 0.000 0.439 133 C N 1.579 120.908 119.300 0.048 0.000 2.394 133 C HA 0.806 5.273 4.460 0.012 0.000 0.362 133 C C 1.774 176.834 174.990 0.116 0.000 1.268 133 C CA 0.443 59.511 59.018 0.084 0.000 1.828 133 C CB 0.467 28.304 27.740 0.162 0.000 2.442 133 C HN 0.670 nan 8.230 nan 0.000 0.549 134 A N 4.627 127.486 122.820 0.064 0.000 1.911 134 A HA 0.399 4.726 4.320 0.012 0.000 0.212 134 A C 0.211 177.960 177.584 0.275 0.000 1.189 134 A CA 1.196 53.342 52.037 0.183 0.000 0.639 134 A CB -0.072 19.108 19.000 0.299 0.000 0.839 134 A HN 1.322 nan 8.150 nan 0.000 0.449 135 Y N -4.843 115.585 120.300 0.213 0.000 2.702 135 Y HA 0.618 5.175 4.550 0.012 0.000 0.336 135 Y C -1.438 174.575 175.900 0.188 0.000 1.203 135 Y CA -1.790 56.419 58.100 0.183 0.000 1.072 135 Y CB 0.674 39.233 38.460 0.166 0.000 1.327 135 Y HN -0.062 nan 8.280 nan 0.000 0.456 136 V N 2.197 122.323 119.914 0.353 0.000 2.588 136 V HA 0.416 4.543 4.120 0.012 0.000 0.304 136 V C -1.307 174.994 176.094 0.344 0.000 1.042 136 V CA -0.689 61.775 62.300 0.273 0.000 0.877 136 V CB 1.774 33.723 31.823 0.211 0.000 0.996 136 V HN 0.760 nan 8.190 nan 0.000 0.425 137 D N 2.726 123.307 120.400 0.303 0.000 2.233 137 D HA 0.639 5.286 4.640 0.012 0.000 0.240 137 D C -0.299 176.104 176.300 0.171 0.000 1.074 137 D CA 0.090 54.246 54.000 0.259 0.000 0.838 137 D CB 1.911 42.898 40.800 0.310 0.000 1.124 137 D HN 0.525 nan 8.370 nan 0.000 0.475 138 S N 0.264 116.081 115.700 0.194 0.000 2.599 138 S HA 0.643 5.120 4.470 0.012 0.000 0.294 138 S C -0.318 174.413 174.600 0.218 0.000 1.094 138 S CA -0.882 57.445 58.200 0.212 0.000 0.931 138 S CB 1.879 65.275 63.200 0.326 0.000 1.093 138 S HN 0.193 nan 8.310 nan 0.000 0.488 139 V N 1.030 121.039 119.914 0.158 0.000 2.427 139 V HA 0.425 4.552 4.120 0.012 0.000 0.286 139 V C 0.225 176.285 176.094 -0.057 0.000 1.034 139 V CA -0.786 61.543 62.300 0.048 0.000 0.893 139 V CB 1.179 32.967 31.823 -0.058 0.000 0.982 139 V HN 0.969 nan 8.190 nan 0.000 0.452 140 E N 3.241 123.314 120.200 -0.211 0.000 1.944 140 E HA 0.202 4.559 4.350 0.012 0.000 0.272 140 E C 0.793 177.008 176.600 -0.641 0.000 1.195 140 E CA -0.186 55.755 56.400 -0.766 0.000 0.926 140 E CB 0.369 29.685 29.700 -0.639 0.000 1.051 140 E HN 0.714 nan 8.360 nan 0.000 0.404 141 L N 3.453 124.207 121.223 -0.781 0.000 2.021 141 L HA -0.272 4.075 4.340 0.012 0.000 0.215 141 L C 2.269 178.347 176.870 -1.320 0.000 1.074 141 L CA 1.579 55.749 54.840 -1.118 0.000 0.760 141 L CB -0.421 40.727 42.059 -1.518 0.000 0.889 141 L HN 0.606 nan 8.230 nan 0.000 0.433 142 A N -1.011 121.237 122.820 -0.953 0.000 2.225 142 A HA -0.127 4.200 4.320 0.012 0.000 0.215 142 A C 1.810 179.268 177.584 -0.210 0.000 1.164 142 A CA 1.894 53.683 52.037 -0.413 0.000 0.710 142 A CB -0.601 18.292 19.000 -0.180 0.000 0.780 142 A HN 0.596 nan 8.150 nan 0.000 0.473 143 T N -7.698 106.691 114.554 -0.275 0.000 3.252 143 T HA 0.413 4.770 4.350 0.012 0.000 0.295 143 T C 1.427 176.049 174.700 -0.130 0.000 0.897 143 T CA 0.953 62.963 62.100 -0.150 0.000 0.905 143 T CB -0.151 68.636 68.868 -0.135 0.000 1.202 143 T HN 1.677 nan 8.240 nan 0.000 0.592 144 G N 2.518 111.213 108.800 -0.175 0.000 2.353 144 G HA2 -0.353 3.614 3.960 0.012 0.000 0.258 144 G HA3 -0.353 3.614 3.960 0.012 0.000 0.258 144 G C 0.156 175.005 174.900 -0.087 0.000 1.013 144 G CA 0.535 45.567 45.100 -0.113 0.000 0.622 144 G HN 0.731 nan 8.290 nan 0.000 0.535 145 K N 1.793 122.140 120.400 -0.088 0.000 2.405 145 K HA 0.116 4.443 4.320 0.012 0.000 0.273 145 K C 0.599 177.209 176.600 0.017 0.000 1.116 145 K CA 0.458 56.725 56.287 -0.033 0.000 1.155 145 K CB 0.149 32.632 32.500 -0.029 0.000 0.858 145 K HN 0.544 nan 8.250 nan 0.000 0.477 146 Q N 2.276 122.099 119.800 0.039 0.000 2.295 146 Q HA 0.207 4.554 4.340 0.012 0.000 0.259 146 Q C -0.471 175.594 176.000 0.108 0.000 0.976 146 Q CA -0.400 55.450 55.803 0.077 0.000 0.923 146 Q CB 1.310 30.079 28.738 0.052 0.000 1.185 146 Q HN 0.272 nan 8.270 nan 0.000 0.410 147 V N 3.115 123.129 119.914 0.166 0.000 2.715 147 V HA 0.523 4.650 4.120 0.012 0.000 0.310 147 V C -0.303 175.878 176.094 0.145 0.000 1.054 147 V CA -0.856 61.541 62.300 0.163 0.000 0.928 147 V CB 2.011 33.963 31.823 0.216 0.000 1.007 147 V HN 0.675 nan 8.190 nan 0.000 0.437 148 R N 3.391 123.958 120.500 0.111 0.000 2.513 148 R HA 0.687 5.034 4.340 0.012 0.000 0.301 148 R C -1.784 174.583 176.300 0.111 0.000 0.968 148 R CA -0.590 55.581 56.100 0.119 0.000 0.872 148 R CB 1.306 31.621 30.300 0.025 0.000 1.177 148 R HN 0.713 nan 8.270 nan 0.000 0.444 149 L N 3.602 124.920 121.223 0.158 0.000 2.317 149 L HA 0.439 4.786 4.340 0.012 0.000 0.281 149 L C 0.621 177.577 176.870 0.143 0.000 1.024 149 L CA -0.869 54.023 54.840 0.086 0.000 0.810 149 L CB 2.047 44.111 42.059 0.009 0.000 1.240 149 L HN 0.786 nan 8.230 nan 0.000 0.427 150 T N -0.821 113.786 114.554 0.088 0.000 2.828 150 T HA 0.280 4.637 4.350 0.012 0.000 0.290 150 T C 1.279 176.030 174.700 0.085 0.000 1.019 150 T CA -0.085 62.097 62.100 0.137 0.000 1.031 150 T CB 1.491 70.413 68.868 0.089 0.000 1.001 150 T HN 0.661 nan 8.240 nan 0.000 0.531 151 A N 1.019 123.924 122.820 0.140 0.000 1.948 151 A HA -0.150 4.176 4.320 0.012 0.000 0.220 151 A C 2.365 179.934 177.584 -0.026 0.000 1.177 151 A CA 2.111 54.224 52.037 0.127 0.000 0.636 151 A CB -0.997 18.168 19.000 0.274 0.000 0.815 151 A HN 0.983 nan 8.150 nan 0.000 0.449 152 K N -0.270 120.134 120.400 0.007 0.000 2.009 152 K HA -0.216 4.111 4.320 0.012 0.000 0.210 152 K C 1.855 178.375 176.600 -0.134 0.000 1.049 152 K CA 1.905 58.170 56.287 -0.037 0.000 0.929 152 K CB -0.218 32.279 32.500 -0.005 0.000 0.714 152 K HN 0.665 nan 8.250 nan 0.000 0.440 153 E N -0.236 119.878 120.200 -0.145 0.000 2.268 153 E HA -0.153 4.204 4.350 0.012 0.000 0.195 153 E C 1.923 178.296 176.600 -0.378 0.000 0.995 153 E CA 0.685 56.952 56.400 -0.221 0.000 0.836 153 E CB -0.076 29.518 29.700 -0.176 0.000 0.763 153 E HN 0.363 nan 8.360 nan 0.000 0.491 154 C N 0.518 119.551 119.300 -0.445 0.000 2.430 154 C HA -0.011 4.456 4.460 0.012 0.000 0.288 154 C C 0.964 175.515 174.990 -0.732 0.000 1.448 154 C CA 0.038 58.625 59.018 -0.720 0.000 1.784 154 C CB -1.138 25.900 27.740 -1.170 0.000 1.776 154 C HN 0.447 nan 8.230 nan 0.000 0.547 155 R N -1.082 119.132 120.500 -0.476 0.000 3.301 155 R HA -0.183 4.164 4.340 0.012 0.000 0.249 155 R C -0.757 175.463 176.300 -0.133 0.000 0.964 155 R CA 0.058 56.001 56.100 -0.262 0.000 0.653 155 R CB -1.784 28.386 30.300 -0.217 0.000 1.043 155 R HN 0.405 nan 8.270 nan 0.000 0.454 156 F N 0.126 120.072 119.950 -0.007 0.000 2.608 156 F HA 0.225 4.759 4.527 0.011 0.000 0.380 156 F C 1.673 177.488 175.800 0.025 0.000 1.083 156 F CA 1.107 59.115 58.000 0.014 0.000 1.266 156 F CB 0.545 39.556 39.000 0.018 0.000 1.076 156 F HN 0.224 nan 8.300 nan 0.000 0.574 157 G N 1.890 110.857 108.800 0.279 0.000 2.798 157 G HA2 0.359 4.326 3.960 0.012 0.000 0.286 157 G HA3 0.359 4.326 3.960 0.012 0.000 0.286 157 G C -1.938 173.074 174.900 0.187 0.000 1.389 157 G CA -0.816 44.396 45.100 0.187 0.000 0.894 157 G HN 0.414 nan 8.290 nan 0.000 0.488 158 Y N 1.964 122.283 120.300 0.031 0.000 2.713 158 Y HA 0.198 4.755 4.550 0.012 0.000 0.341 158 Y C 1.273 177.173 175.900 0.001 0.000 1.167 158 Y CA -0.558 57.539 58.100 -0.005 0.000 1.503 158 Y CB 0.022 38.477 38.460 -0.008 0.000 1.199 158 Y HN 0.549 nan 8.280 nan 0.000 0.525 159 R N 3.363 123.777 120.500 -0.144 0.000 3.405 159 R HA -0.273 4.074 4.340 0.012 0.000 0.258 159 R C -1.180 175.046 176.300 -0.124 0.000 1.030 159 R CA 1.276 57.227 56.100 -0.249 0.000 0.691 159 R CB -1.873 28.113 30.300 -0.524 0.000 1.093 159 R HN 0.847 nan 8.270 nan 0.000 0.448 160 D N -1.209 119.197 120.400 0.009 0.000 2.661 160 D HA 0.649 5.296 4.640 0.012 0.000 0.228 160 D C -1.013 175.392 176.300 0.175 0.000 1.210 160 D CA 0.348 54.390 54.000 0.069 0.000 0.826 160 D CB 1.622 42.486 40.800 0.106 0.000 1.542 160 D HN 0.115 nan 8.370 nan 0.000 0.447 161 S N 1.284 117.049 115.700 0.109 0.000 2.615 161 S HA 0.230 4.707 4.470 0.012 0.000 0.268 161 S C 0.627 175.178 174.600 -0.083 0.000 1.146 161 S CA -0.832 57.407 58.200 0.065 0.000 0.818 161 S CB 0.240 63.565 63.200 0.208 0.000 1.111 161 S HN 0.526 nan 8.310 nan 0.000 0.465 162 I N 0.229 120.626 120.570 -0.288 0.000 2.399 162 I HA -0.125 4.052 4.170 0.012 0.000 0.254 162 I C 1.109 176.955 176.117 -0.450 0.000 1.146 162 I CA 1.605 62.654 61.300 -0.419 0.000 1.412 162 I CB -0.232 37.288 38.000 -0.800 0.000 1.076 162 I HN 0.675 nan 8.210 nan 0.000 0.432 163 F N 0.810 120.704 119.950 -0.092 0.000 2.604 163 F HA -0.054 4.482 4.527 0.016 0.000 0.298 163 F C 2.048 177.806 175.800 -0.071 0.000 1.131 163 F CA 0.845 58.837 58.000 -0.014 0.000 1.457 163 F CB -0.389 38.617 39.000 0.010 0.000 1.095 163 F HN -0.067 nan 8.300 nan 0.000 0.574 164 K N -0.964 119.348 120.400 -0.147 0.000 2.404 164 K HA 0.082 4.409 4.320 0.012 0.000 0.194 164 K C 0.318 176.581 176.600 -0.562 0.000 1.023 164 K CA 0.240 56.318 56.287 -0.348 0.000 1.094 164 K CB 0.205 32.417 32.500 -0.479 0.000 0.841 164 K HN 0.317 nan 8.250 nan 0.000 0.523 165 H N -0.445 118.639 119.070 0.025 0.000 5.303 165 H HA 0.048 4.612 4.556 0.013 0.000 0.124 165 H C 1.115 176.478 175.328 0.058 0.000 1.316 165 H CA -0.429 55.628 56.048 0.015 0.000 0.217 165 H CB -0.273 29.467 29.762 -0.038 0.000 1.678 165 H HN -0.060 nan 8.280 nan 0.000 0.189 166 E N 0.443 120.754 120.200 0.184 0.000 2.169 166 E HA -0.224 4.133 4.350 0.012 0.000 0.202 166 E C 0.676 177.523 176.600 0.412 0.000 1.016 166 E CA 1.708 58.235 56.400 0.211 0.000 0.817 166 E CB 0.073 29.832 29.700 0.099 0.000 0.736 166 E HN 0.306 nan 8.360 nan 0.000 0.462 167 Y N 0.273 120.581 120.300 0.012 0.000 2.458 167 Y HA 0.137 4.694 4.550 0.011 0.000 0.256 167 Y C 1.966 178.036 175.900 0.284 0.000 1.159 167 Y CA -0.075 58.107 58.100 0.135 0.000 1.261 167 Y CB -0.255 38.077 38.460 -0.214 0.000 1.119 167 Y HN 0.117 nan 8.280 nan 0.000 0.524 168 Q N 0.674 120.666 119.800 0.321 0.000 1.935 168 Q HA -0.219 4.128 4.340 0.012 0.000 0.212 168 Q C 0.716 176.859 176.000 0.239 0.000 1.008 168 Q CA 2.400 58.358 55.803 0.259 0.000 0.868 168 Q CB -0.005 28.828 28.738 0.157 0.000 0.946 168 Q HN 0.372 nan 8.270 nan 0.000 0.418 169 D N -1.211 119.305 120.400 0.194 0.000 2.349 169 D HA 0.008 4.655 4.640 0.012 0.000 0.214 169 D C 1.606 177.983 176.300 0.129 0.000 1.063 169 D CA 0.070 54.176 54.000 0.176 0.000 0.847 169 D CB 0.088 40.994 40.800 0.178 0.000 0.933 169 D HN 0.222 nan 8.370 nan 0.000 0.513 170 R N -0.215 120.347 120.500 0.103 0.000 2.090 170 R HA -0.016 4.331 4.340 0.012 0.000 0.228 170 R C 0.016 176.058 176.300 -0.430 0.000 1.110 170 R CA 0.844 56.872 56.100 -0.121 0.000 0.973 170 R CB 0.264 30.549 30.300 -0.026 0.000 0.869 170 R HN -0.087 nan 8.270 nan 0.000 0.440 171 F N -0.854 119.040 119.950 -0.092 0.000 2.561 171 F HA 0.584 5.118 4.527 0.010 0.000 0.321 171 F C -0.258 175.517 175.800 -0.040 0.000 1.065 171 F CA -1.177 56.766 58.000 -0.095 0.000 0.934 171 F CB 1.941 40.925 39.000 -0.027 0.000 1.215 171 F HN -0.131 nan 8.300 nan 0.000 0.471 172 A N 3.019 125.895 122.820 0.093 0.000 2.318 172 A HA 0.747 5.074 4.320 0.012 0.000 0.317 172 A C -0.649 176.963 177.584 0.047 0.000 1.159 172 A CA -0.610 51.453 52.037 0.044 0.000 0.799 172 A CB 0.385 19.373 19.000 -0.021 0.000 1.194 172 A HN 0.722 nan 8.150 nan 0.000 0.479 173 I N 2.899 123.452 120.570 -0.029 0.000 2.529 173 I HA 0.163 4.340 4.170 0.012 0.000 0.284 173 I C 1.226 177.329 176.117 -0.023 0.000 1.082 173 I CA -0.022 61.237 61.300 -0.068 0.000 1.406 173 I CB 1.510 39.374 38.000 -0.227 0.000 1.405 173 I HN 0.597 nan 8.210 nan 0.000 0.548 174 V N 2.476 122.398 119.914 0.013 0.000 3.572 174 V HA 0.608 4.735 4.120 0.012 0.000 0.260 174 V C 0.503 176.600 176.094 0.005 0.000 1.324 174 V CA 0.250 62.563 62.300 0.022 0.000 1.068 174 V CB 0.090 31.945 31.823 0.054 0.000 0.837 174 V HN 0.736 nan 8.190 nan 0.000 0.450 175 A N -0.250 122.573 122.820 0.004 0.000 2.589 175 A HA 0.792 5.119 4.320 0.012 0.000 0.296 175 A C -1.315 176.236 177.584 -0.054 0.000 1.062 175 A CA -0.382 51.602 52.037 -0.088 0.000 0.686 175 A CB 2.073 20.948 19.000 -0.209 0.000 1.282 175 A HN 0.359 nan 8.150 nan 0.000 0.404 176 V N 0.869 120.706 119.914 -0.128 0.000 2.604 176 V HA 0.721 4.848 4.120 0.012 0.000 0.305 176 V C 0.752 176.702 176.094 -0.240 0.000 1.043 176 V CA -0.081 62.149 62.300 -0.116 0.000 0.888 176 V CB 2.020 33.822 31.823 -0.034 0.000 0.995 176 V HN 1.368 nan 8.190 nan 0.000 0.429 177 G N 4.723 113.172 108.800 -0.585 0.000 2.329 177 G HA2 0.622 4.589 3.960 0.012 0.000 0.309 177 G HA3 0.622 4.589 3.960 0.012 0.000 0.309 177 G C -0.811 173.898 174.900 -0.317 0.000 1.110 177 G CA -0.374 44.246 45.100 -0.799 0.000 0.923 177 G HN 0.566 nan 8.290 nan 0.000 0.430 178 L N 2.477 123.659 121.223 -0.068 0.000 2.307 178 L HA 0.535 4.882 4.340 0.012 0.000 0.284 178 L C 0.523 177.372 176.870 -0.035 0.000 1.023 178 L CA -0.886 53.952 54.840 -0.003 0.000 0.810 178 L CB 2.074 44.163 42.059 0.049 0.000 1.231 178 L HN 0.440 nan 8.230 nan 0.000 0.423 179 R N 4.649 125.079 120.500 -0.118 0.000 2.239 179 R HA 0.527 4.874 4.340 0.012 0.000 0.332 179 R C -1.431 174.774 176.300 -0.157 0.000 0.988 179 R CA -0.540 55.342 56.100 -0.363 0.000 0.859 179 R CB 0.653 30.664 30.300 -0.482 0.000 1.148 179 R HN 0.618 nan 8.270 nan 0.000 0.482 180 L N 7.117 128.304 121.223 -0.059 0.000 2.280 180 L HA 0.448 4.795 4.340 0.012 0.000 0.287 180 L C -2.063 174.852 176.870 0.076 0.000 1.023 180 L CA -2.425 52.488 54.840 0.122 0.000 0.819 180 L CB 1.756 44.004 42.059 0.314 0.000 1.212 180 L HN 0.438 nan 8.230 nan 0.000 0.420 181 P HA 0.071 nan 4.420 nan 0.000 0.267 181 P C 0.111 177.304 177.300 -0.178 0.000 1.209 181 P CA -0.151 62.894 63.100 -0.091 0.000 0.763 181 P CB 0.767 32.447 31.700 -0.033 0.000 0.816 182 K N 1.433 121.532 120.400 -0.501 0.000 2.147 182 K HA -0.118 4.209 4.320 0.012 0.000 0.205 182 K C 0.854 177.348 176.600 -0.178 0.000 1.049 182 K CA 0.959 56.809 56.287 -0.728 0.000 0.936 182 K CB 0.089 32.121 32.500 -0.780 0.000 0.722 182 K HN 0.510 nan 8.250 nan 0.000 0.446 183 E N 1.069 121.216 120.200 -0.088 0.000 1.858 183 E HA -0.067 4.290 4.350 0.012 0.000 0.267 183 E C -1.005 175.669 176.600 0.123 0.000 1.215 183 E CA -0.169 56.245 56.400 0.023 0.000 0.952 183 E CB -0.144 29.546 29.700 -0.017 0.000 1.058 183 E HN 0.068 nan 8.360 nan 0.000 0.407 184 W N 3.658 124.973 121.300 0.025 0.000 2.210 184 W HA -0.011 4.656 4.660 0.012 0.000 0.330 184 W C -0.434 176.105 176.519 0.033 0.000 1.334 184 W CA -0.143 57.233 57.345 0.052 0.000 1.227 184 W CB 0.538 30.045 29.460 0.079 0.000 1.178 184 W HN 0.262 nan 8.180 nan 0.000 0.560 185 Q N 6.326 125.727 119.800 -0.664 0.000 2.337 185 Q HA 0.412 4.759 4.340 0.012 0.000 0.264 185 Q C -2.631 172.737 176.000 -1.053 0.000 1.007 185 Q CA -2.438 52.952 55.803 -0.689 0.000 0.727 185 Q CB 1.071 29.636 28.738 -0.288 0.000 1.256 185 Q HN 0.189 nan 8.270 nan 0.000 0.467 186 P HA 0.085 nan 4.420 nan 0.000 0.276 186 P C -0.619 176.496 177.300 -0.309 0.000 1.243 186 P CA -0.361 62.224 63.100 -0.858 0.000 0.768 186 P CB 0.913 32.182 31.700 -0.718 0.000 0.856 187 V N 5.609 125.455 119.914 -0.113 0.000 2.299 187 V HA 0.108 4.235 4.120 0.012 0.000 0.255 187 V C 1.196 177.315 176.094 0.042 0.000 1.100 187 V CA 0.156 62.443 62.300 -0.021 0.000 0.938 187 V CB -0.326 31.514 31.823 0.029 0.000 1.139 187 V HN 0.454 nan 8.190 nan 0.000 0.490 188 L N 3.552 124.786 121.223 0.018 0.000 2.872 188 L HA 0.105 4.452 4.340 0.012 0.000 0.245 188 L C 2.146 179.056 176.870 0.067 0.000 1.211 188 L CA 0.186 55.058 54.840 0.054 0.000 1.013 188 L CB -0.025 42.048 42.059 0.023 0.000 1.326 188 L HN 0.757 nan 8.230 nan 0.000 0.525 189 T N -3.739 110.863 114.554 0.080 0.000 3.055 189 T HA -0.137 4.220 4.350 0.012 0.000 0.265 189 T C 0.459 175.226 174.700 0.111 0.000 1.111 189 T CA 0.576 62.722 62.100 0.076 0.000 1.118 189 T CB -0.222 68.686 68.868 0.067 0.000 0.909 189 T HN 0.162 nan 8.240 nan 0.000 0.501 190 Y N 2.059 122.402 120.300 0.072 0.000 2.328 190 Y HA 0.503 5.061 4.550 0.013 0.000 0.337 190 Y C 1.372 177.354 175.900 0.138 0.000 1.008 190 Y CA -0.082 58.078 58.100 0.101 0.000 1.129 190 Y CB 0.738 39.278 38.460 0.132 0.000 1.185 190 Y HN 0.430 nan 8.280 nan 0.000 0.476 191 G N 4.634 113.267 108.800 -0.278 0.000 2.685 191 G HA2 -0.451 3.516 3.960 0.012 0.000 0.329 191 G HA3 -0.451 3.516 3.960 0.012 0.000 0.329 191 G C 0.665 175.599 174.900 0.057 0.000 1.271 191 G CA 0.985 46.040 45.100 -0.076 0.000 1.003 191 G HN 0.678 nan 8.290 nan 0.000 0.549 192 D N 1.037 121.509 120.400 0.121 0.000 2.378 192 D HA 0.103 4.750 4.640 0.012 0.000 0.227 192 D C 2.429 178.772 176.300 0.071 0.000 1.012 192 D CA 0.445 54.493 54.000 0.081 0.000 0.905 192 D CB -0.097 40.751 40.800 0.080 0.000 0.895 192 D HN 0.388 nan 8.370 nan 0.000 0.532 193 L N 0.453 121.740 121.223 0.107 0.000 2.240 193 L HA -0.061 4.286 4.340 0.012 0.000 0.211 193 L C 2.368 179.278 176.870 0.066 0.000 1.106 193 L CA 1.131 56.027 54.840 0.094 0.000 0.793 193 L CB -0.691 41.455 42.059 0.146 0.000 0.927 193 L HN 0.112 nan 8.230 nan 0.000 0.446 194 T N -2.936 111.649 114.554 0.052 0.000 3.025 194 T HA -0.152 4.205 4.350 0.012 0.000 0.270 194 T C 1.804 176.516 174.700 0.020 0.000 1.126 194 T CA 0.668 62.784 62.100 0.028 0.000 1.105 194 T CB -0.252 68.623 68.868 0.010 0.000 0.884 194 T HN 0.322 nan 8.240 nan 0.000 0.522 195 R N 0.299 120.813 120.500 0.023 0.000 2.275 195 R HA 0.296 4.643 4.340 0.012 0.000 0.199 195 R C 0.299 176.611 176.300 0.019 0.000 0.989 195 R CA 0.183 56.293 56.100 0.017 0.000 1.016 195 R CB -0.160 30.148 30.300 0.013 0.000 0.918 195 R HN 0.432 nan 8.270 nan 0.000 0.473 196 L N 1.292 122.531 121.223 0.028 0.000 2.312 196 L HA 0.223 4.570 4.340 0.012 0.000 0.281 196 L C -0.223 176.665 176.870 0.031 0.000 1.070 196 L CA -0.784 54.078 54.840 0.035 0.000 0.805 196 L CB 1.158 43.249 42.059 0.053 0.000 1.174 196 L HN -0.103 nan 8.230 nan 0.000 0.434 197 D N 4.064 124.483 120.400 0.031 0.000 2.308 197 D HA 0.168 4.815 4.640 0.012 0.000 0.251 197 D C -1.565 174.751 176.300 0.026 0.000 1.127 197 D CA -1.471 52.543 54.000 0.024 0.000 0.876 197 D CB 1.436 42.250 40.800 0.023 0.000 1.176 197 D HN 0.222 nan 8.370 nan 0.000 0.446 198 P HA -0.119 nan 4.420 nan 0.000 0.223 198 P C 0.877 178.176 177.300 -0.002 0.000 1.144 198 P CA 1.213 64.299 63.100 -0.024 0.000 0.783 198 P CB 0.031 31.700 31.700 -0.051 0.000 0.771 199 T N -5.887 108.682 114.554 0.025 0.000 3.056 199 T HA 0.049 4.406 4.350 0.012 0.000 0.241 199 T C 1.774 176.517 174.700 0.072 0.000 1.006 199 T CA 0.821 62.948 62.100 0.046 0.000 1.115 199 T CB -1.321 67.564 68.868 0.028 0.000 0.939 199 T HN -0.084 nan 8.240 nan 0.000 0.462 200 T N 2.033 116.624 114.554 0.061 0.000 2.867 200 T HA 0.106 4.463 4.350 0.012 0.000 0.268 200 T C 0.972 175.729 174.700 0.095 0.000 1.057 200 T CA 0.496 62.635 62.100 0.065 0.000 1.136 200 T CB -0.446 68.449 68.868 0.045 0.000 0.874 200 T HN 0.306 nan 8.240 nan 0.000 0.466 201 V N 4.245 124.234 119.914 0.125 0.000 2.540 201 V HA 0.191 4.318 4.120 0.012 0.000 0.297 201 V C 0.721 176.979 176.094 0.274 0.000 1.024 201 V CA -0.133 62.274 62.300 0.178 0.000 1.105 201 V CB 0.226 32.162 31.823 0.188 0.000 0.938 201 V HN 0.613 nan 8.190 nan 0.000 0.482 202 T N 5.877 120.520 114.554 0.147 0.000 2.913 202 T HA 0.416 4.773 4.350 0.012 0.000 0.287 202 T C -1.525 173.122 174.700 -0.089 0.000 1.008 202 T CA -1.494 60.612 62.100 0.009 0.000 1.067 202 T CB 1.249 70.086 68.868 -0.052 0.000 0.996 202 T HN 0.544 nan 8.240 nan 0.000 0.513 203 P HA -0.170 nan 4.420 nan 0.000 0.216 203 P C 1.503 178.734 177.300 -0.116 0.000 1.150 203 P CA 1.094 63.895 63.100 -0.498 0.000 0.843 203 P CB 0.112 31.265 31.700 -0.911 0.000 0.787 204 Q N 0.111 119.831 119.800 -0.134 0.000 2.224 204 Q HA -0.161 4.186 4.340 0.012 0.000 0.203 204 Q C 2.209 178.260 176.000 0.085 0.000 0.970 204 Q CA 1.614 57.396 55.803 -0.035 0.000 0.865 204 Q CB -0.753 27.927 28.738 -0.097 0.000 0.922 204 Q HN 0.315 nan 8.270 nan 0.000 0.445 205 Q N -1.318 118.523 119.800 0.069 0.000 2.172 205 Q HA -0.040 4.307 4.340 0.012 0.000 0.200 205 Q C 1.969 178.038 176.000 0.115 0.000 0.964 205 Q CA 1.257 57.113 55.803 0.088 0.000 0.855 205 Q CB 0.230 29.012 28.738 0.073 0.000 0.918 205 Q HN 0.229 nan 8.270 nan 0.000 0.444 206 V N 0.490 120.502 119.914 0.163 0.000 2.307 206 V HA -0.241 3.886 4.120 0.012 0.000 0.245 206 V C 1.864 178.046 176.094 0.147 0.000 1.045 206 V CA 1.732 64.132 62.300 0.167 0.000 1.024 206 V CB -0.618 31.365 31.823 0.266 0.000 0.651 206 V HN 0.334 nan 8.190 nan 0.000 0.449 207 F N 2.141 122.111 119.950 0.033 0.000 2.065 207 F HA -0.268 4.262 4.527 0.004 0.000 0.298 207 F C 2.313 178.119 175.800 0.010 0.000 1.112 207 F CA 2.309 60.320 58.000 0.019 0.000 1.212 207 F CB -0.409 38.591 39.000 0.000 0.000 0.975 207 F HN 0.191 nan 8.300 nan 0.000 0.476 208 N N 0.697 119.503 118.700 0.178 0.000 2.166 208 N HA -0.146 4.601 4.740 0.012 0.000 0.186 208 N C 1.957 177.445 175.510 -0.036 0.000 1.019 208 N CA 1.515 54.595 53.050 0.051 0.000 0.856 208 N CB -0.892 37.664 38.487 0.114 0.000 0.993 208 N HN 0.462 nan 8.380 nan 0.000 0.426 209 A N 0.420 123.222 122.820 -0.030 0.000 1.898 209 A HA -0.036 4.291 4.320 0.012 0.000 0.216 209 A C 2.494 179.988 177.584 -0.150 0.000 1.181 209 A CA 1.081 53.084 52.037 -0.057 0.000 0.620 209 A CB -0.700 18.285 19.000 -0.026 0.000 0.819 209 A HN 0.096 nan 8.150 nan 0.000 0.442 210 V N -0.876 118.880 119.914 -0.264 0.000 2.270 210 V HA -0.302 3.825 4.120 0.012 0.000 0.245 210 V C 2.664 178.485 176.094 -0.455 0.000 1.043 210 V CA 2.112 64.074 62.300 -0.563 0.000 1.014 210 V CB -0.935 30.624 31.823 -0.440 0.000 0.645 210 V HN 0.702 nan 8.190 nan 0.000 0.447 211 C N -0.635 118.442 119.300 -0.372 0.000 2.413 211 C HA -0.195 4.272 4.460 0.012 0.000 0.277 211 C C 2.670 177.566 174.990 -0.157 0.000 1.265 211 C CA 1.252 60.083 59.018 -0.313 0.000 1.752 211 C CB -1.472 26.010 27.740 -0.430 0.000 1.998 211 C HN 0.690 nan 8.230 nan 0.000 0.489 212 H N 0.359 119.324 119.070 -0.176 0.000 2.353 212 H HA -0.097 4.466 4.556 0.012 0.000 0.300 212 H C 2.214 177.498 175.328 -0.074 0.000 1.090 212 H CA 1.809 57.798 56.048 -0.098 0.000 1.327 212 H CB -0.338 29.382 29.762 -0.069 0.000 1.383 212 H HN 0.442 nan 8.280 nan 0.000 0.508 213 M N 0.003 119.601 119.600 -0.003 0.000 2.159 213 M HA -0.150 4.337 4.480 0.012 0.000 0.263 213 M C 2.637 178.959 176.300 0.036 0.000 1.063 213 M CA 1.379 56.697 55.300 0.031 0.000 1.110 213 M CB -0.125 32.506 32.600 0.052 0.000 1.374 213 M HN 0.219 nan 8.290 nan 0.000 0.411 214 R N -0.641 119.852 120.500 -0.011 0.000 2.073 214 R HA -0.090 4.257 4.340 0.012 0.000 0.234 214 R C 2.193 178.471 176.300 -0.036 0.000 1.134 214 R CA 1.783 57.897 56.100 0.024 0.000 0.952 214 R CB -0.827 29.463 30.300 -0.016 0.000 0.850 214 R HN 0.309 nan 8.270 nan 0.000 0.433 215 T N 0.325 114.819 114.554 -0.101 0.000 2.833 215 T HA -0.124 4.233 4.350 0.012 0.000 0.269 215 T C 1.942 176.574 174.700 -0.114 0.000 1.054 215 T CA 1.866 63.897 62.100 -0.116 0.000 1.135 215 T CB -0.231 68.550 68.868 -0.145 0.000 0.869 215 T HN 0.548 nan 8.240 nan 0.000 0.466 216 T N 0.754 115.214 114.554 -0.158 0.000 2.857 216 T HA 0.005 4.362 4.350 0.012 0.000 0.266 216 T C 1.758 176.456 174.700 -0.003 0.000 1.048 216 T CA 0.729 62.761 62.100 -0.113 0.000 1.139 216 T CB -0.152 68.622 68.868 -0.156 0.000 0.874 216 T HN 0.457 nan 8.240 nan 0.000 0.455 217 K N 0.412 120.836 120.400 0.041 0.000 2.335 217 K HA 0.388 4.715 4.320 0.012 0.000 0.195 217 K C 0.440 177.151 176.600 0.185 0.000 1.058 217 K CA 0.038 56.394 56.287 0.115 0.000 0.988 217 K CB 0.238 32.810 32.500 0.121 0.000 0.880 217 K HN 0.281 nan 8.250 nan 0.000 0.513 218 L N 3.429 124.694 121.223 0.070 0.000 2.325 218 L HA 0.371 4.718 4.340 0.012 0.000 0.279 218 L C -2.373 174.410 176.870 -0.146 0.000 1.054 218 L CA -2.470 52.348 54.840 -0.038 0.000 0.804 218 L CB 0.729 42.763 42.059 -0.043 0.000 1.200 218 L HN -0.115 nan 8.230 nan 0.000 0.436 219 P HA 0.116 nan 4.420 nan 0.000 0.278 219 P C -1.091 176.082 177.300 -0.212 0.000 1.238 219 P CA -0.466 62.407 63.100 -0.379 0.000 0.794 219 P CB 0.763 32.100 31.700 -0.605 0.000 0.955 220 D N 3.032 123.347 120.400 -0.141 0.000 2.348 220 D HA 0.093 4.740 4.640 0.012 0.000 0.253 220 D C -1.438 174.791 176.300 -0.118 0.000 1.161 220 D CA -2.020 51.913 54.000 -0.112 0.000 0.876 220 D CB 0.891 41.646 40.800 -0.076 0.000 1.160 220 D HN 0.117 nan 8.370 nan 0.000 0.459 221 P HA -0.091 nan 4.420 nan 0.000 0.222 221 P C 0.990 178.244 177.300 -0.076 0.000 1.147 221 P CA 0.909 63.941 63.100 -0.113 0.000 0.790 221 P CB 0.371 32.004 31.700 -0.111 0.000 0.780 222 K N -0.551 119.810 120.400 -0.064 0.000 2.152 222 K HA -0.072 4.255 4.320 0.012 0.000 0.206 222 K C 1.828 178.402 176.600 -0.044 0.000 1.048 222 K CA 1.184 57.442 56.287 -0.049 0.000 0.933 222 K CB -0.451 32.024 32.500 -0.042 0.000 0.721 222 K HN 0.087 nan 8.250 nan 0.000 0.447 223 V N 0.799 120.684 119.914 -0.048 0.000 2.398 223 V HA -0.083 4.043 4.120 0.012 0.000 0.236 223 V C 0.134 176.206 176.094 -0.038 0.000 1.054 223 V CA 0.962 63.240 62.300 -0.037 0.000 1.060 223 V CB -0.212 31.590 31.823 -0.035 0.000 0.707 223 V HN 0.284 nan 8.190 nan 0.000 0.480 224 N N -0.042 118.624 118.700 -0.057 0.000 2.346 224 N HA 0.549 5.296 4.740 0.012 0.000 0.289 224 N C -0.125 175.322 175.510 -0.105 0.000 1.027 224 N CA -0.110 52.906 53.050 -0.056 0.000 0.864 224 N CB 1.673 40.134 38.487 -0.043 0.000 1.370 224 N HN 0.385 nan 8.380 nan 0.000 0.481 225 G N 1.235 109.990 108.800 -0.075 0.000 2.380 225 G HA2 0.296 4.263 3.960 0.012 0.000 0.242 225 G HA3 0.296 4.263 3.960 0.012 0.000 0.242 225 G C -0.219 174.440 174.900 -0.401 0.000 1.298 225 G CA -0.003 45.019 45.100 -0.131 0.000 0.878 225 G HN 0.875 nan 8.290 nan 0.000 0.542 226 N N -1.173 117.132 118.700 -0.658 0.000 2.927 226 N HA 0.565 5.312 4.740 0.012 0.000 0.248 226 N C -0.372 174.579 175.510 -0.932 0.000 1.443 226 N CA -0.431 51.892 53.050 -1.212 0.000 0.870 226 N CB 1.420 39.539 38.487 -0.614 0.000 1.444 226 N HN 0.510 nan 8.380 nan 0.000 0.519 227 A N -0.016 122.333 122.820 -0.786 0.000 2.793 227 A HA 0.765 5.092 4.320 0.012 0.000 0.301 227 A C 1.065 178.579 177.584 -0.117 0.000 1.172 227 A CA 0.183 52.089 52.037 -0.219 0.000 0.973 227 A CB -1.317 17.749 19.000 0.111 0.000 1.164 227 A HN 1.560 nan 8.150 nan 0.000 0.542 228 G N 0.108 108.816 108.800 -0.153 0.000 2.569 228 G HA2 -0.187 3.780 3.960 0.012 0.000 0.259 228 G HA3 -0.187 3.780 3.960 0.012 0.000 0.259 228 G C 0.298 175.190 174.900 -0.014 0.000 1.263 228 G CA -0.164 44.884 45.100 -0.087 0.000 0.928 228 G HN 1.010 nan 8.290 nan 0.000 0.572 229 S N 0.539 116.238 115.700 -0.001 0.000 2.752 229 S HA 0.161 4.638 4.470 0.012 0.000 0.329 229 S C 1.048 175.680 174.600 0.054 0.000 1.204 229 S CA 0.638 58.871 58.200 0.055 0.000 1.252 229 S CB -0.042 63.181 63.200 0.039 0.000 1.053 229 S HN 0.670 nan 8.310 nan 0.000 0.533 230 F N 3.211 123.121 119.950 -0.066 0.000 2.216 230 F HA 0.078 4.611 4.527 0.009 0.000 0.300 230 F C 0.328 175.866 175.800 -0.437 0.000 1.085 230 F CA 1.138 58.997 58.000 -0.234 0.000 1.326 230 F CB 0.172 38.980 39.000 -0.319 0.000 1.027 230 F HN 0.448 nan 8.300 nan 0.000 0.497 231 F N 0.171 120.233 119.950 0.187 0.000 2.523 231 F HA 0.389 4.925 4.527 0.014 0.000 0.329 231 F C 0.215 176.033 175.800 0.031 0.000 1.061 231 F CA -1.319 56.733 58.000 0.087 0.000 0.967 231 F CB 0.809 39.897 39.000 0.146 0.000 1.218 231 F HN -0.476 nan 8.300 nan 0.000 0.480 232 K N 1.070 121.589 120.400 0.197 0.000 2.202 232 K HA 0.183 4.510 4.320 0.012 0.000 0.264 232 K C -0.510 176.235 176.600 0.242 0.000 1.010 232 K CA -0.772 55.577 56.287 0.103 0.000 0.940 232 K CB 0.362 32.846 32.500 -0.026 0.000 0.983 232 K HN 0.446 nan 8.250 nan 0.000 0.475 233 N N 3.604 122.518 118.700 0.357 0.000 2.440 233 N HA 0.057 4.804 4.740 0.012 0.000 0.265 233 N C -2.432 173.225 175.510 0.244 0.000 1.239 233 N CA -1.010 52.204 53.050 0.273 0.000 0.909 233 N CB 0.118 38.728 38.487 0.205 0.000 1.066 233 N HN 0.271 nan 8.380 nan 0.000 0.474 234 P HA 0.041 nan 4.420 nan 0.000 0.268 234 P C -0.362 176.996 177.300 0.097 0.000 1.204 234 P CA -0.117 63.051 63.100 0.112 0.000 0.768 234 P CB 0.661 32.391 31.700 0.050 0.000 0.842 235 V N 4.709 124.684 119.914 0.101 0.000 2.370 235 V HA 0.287 4.414 4.120 0.012 0.000 0.279 235 V C 0.835 176.962 176.094 0.056 0.000 1.029 235 V CA -0.491 61.849 62.300 0.066 0.000 0.870 235 V CB 1.372 33.236 31.823 0.068 0.000 0.984 235 V HN 0.448 nan 8.190 nan 0.000 0.451 236 V N 2.389 122.325 119.914 0.037 0.000 3.177 236 V HA 0.822 4.949 4.120 0.012 0.000 0.319 236 V C 0.383 176.495 176.094 0.030 0.000 1.125 236 V CA -0.617 61.706 62.300 0.039 0.000 1.029 236 V CB 1.916 33.758 31.823 0.031 0.000 1.119 236 V HN 0.883 nan 8.190 nan 0.000 0.452 237 S N 1.106 116.826 115.700 0.034 0.000 2.585 237 S HA 0.490 4.967 4.470 0.012 0.000 0.273 237 S C 1.433 176.043 174.600 0.017 0.000 1.339 237 S CA 0.095 58.311 58.200 0.026 0.000 1.028 237 S CB 0.985 64.203 63.200 0.030 0.000 0.906 237 S HN 1.984 nan 8.310 nan 0.000 0.528 238 A N 1.990 124.816 122.820 0.010 0.000 1.958 238 A HA -0.168 4.159 4.320 0.012 0.000 0.221 238 A C 2.180 179.768 177.584 0.006 0.000 1.178 238 A CA 1.834 53.872 52.037 0.003 0.000 0.642 238 A CB -0.857 18.144 19.000 0.001 0.000 0.816 238 A HN 0.916 nan 8.150 nan 0.000 0.453 239 E N -0.116 120.092 120.200 0.014 0.000 2.016 239 E HA -0.142 4.215 4.350 0.012 0.000 0.190 239 E C 2.270 178.888 176.600 0.030 0.000 0.985 239 E CA 1.856 58.268 56.400 0.020 0.000 0.802 239 E CB -1.538 28.176 29.700 0.023 0.000 0.762 239 E HN 0.791 nan 8.360 nan 0.000 0.448 240 T N 0.447 115.025 114.554 0.039 0.000 2.759 240 T HA -0.073 4.284 4.350 0.012 0.000 0.269 240 T C 2.148 176.878 174.700 0.051 0.000 1.042 240 T CA 1.630 63.764 62.100 0.055 0.000 1.140 240 T CB -0.393 68.513 68.868 0.063 0.000 0.864 240 T HN 0.210 nan 8.240 nan 0.000 0.455 241 A N 1.835 124.670 122.820 0.024 0.000 1.898 241 A HA 0.006 4.333 4.320 0.012 0.000 0.216 241 A C 2.385 179.972 177.584 0.005 0.000 1.181 241 A CA 1.821 53.858 52.037 0.000 0.000 0.620 241 A CB -0.676 18.308 19.000 -0.027 0.000 0.819 241 A HN 0.558 nan 8.150 nan 0.000 0.442 242 K N -0.395 120.010 120.400 0.009 0.000 2.097 242 K HA -0.017 4.310 4.320 0.012 0.000 0.205 242 K C 2.156 178.775 176.600 0.031 0.000 1.050 242 K CA 1.074 57.366 56.287 0.008 0.000 0.938 242 K CB -0.296 32.206 32.500 0.003 0.000 0.718 242 K HN 0.380 nan 8.250 nan 0.000 0.442 243 A N 0.892 123.742 122.820 0.050 0.000 1.845 243 A HA -0.159 4.168 4.320 0.012 0.000 0.215 243 A C 1.996 179.657 177.584 0.128 0.000 1.195 243 A CA 1.304 53.384 52.037 0.071 0.000 0.616 243 A CB -0.748 18.299 19.000 0.078 0.000 0.832 243 A HN 0.256 nan 8.150 nan 0.000 0.443 244 L N -0.443 120.892 121.223 0.186 0.000 2.042 244 L HA -0.137 4.209 4.340 0.012 0.000 0.210 244 L C 2.413 179.491 176.870 0.347 0.000 1.076 244 L CA 1.516 56.574 54.840 0.365 0.000 0.749 244 L CB -0.625 41.599 42.059 0.276 0.000 0.893 244 L HN 0.385 nan 8.230 nan 0.000 0.432 245 L N -1.939 119.372 121.223 0.146 0.000 2.362 245 L HA -0.147 4.200 4.340 0.012 0.000 0.219 245 L C 2.429 179.330 176.870 0.052 0.000 1.134 245 L CA 0.357 55.244 54.840 0.078 0.000 0.807 245 L CB -0.383 41.666 42.059 -0.017 0.000 0.927 245 L HN 0.193 nan 8.230 nan 0.000 0.447 246 S N -0.187 115.536 115.700 0.038 0.000 2.343 246 S HA -0.217 4.260 4.470 0.012 0.000 0.219 246 S C 1.892 176.453 174.600 -0.065 0.000 1.033 246 S CA 1.428 59.622 58.200 -0.010 0.000 1.014 246 S CB -0.043 63.149 63.200 -0.013 0.000 0.915 246 S HN 0.434 nan 8.310 nan 0.000 0.435 247 Q N -0.094 119.615 119.800 -0.152 0.000 2.230 247 Q HA 0.127 4.474 4.340 0.012 0.000 0.202 247 Q C 0.022 175.713 176.000 -0.513 0.000 0.963 247 Q CA 0.835 56.380 55.803 -0.430 0.000 0.866 247 Q CB -0.116 28.102 28.738 -0.867 0.000 0.931 247 Q HN 0.494 nan 8.270 nan 0.000 0.452 248 F N 0.486 120.517 119.950 0.135 0.000 2.532 248 F HA 0.343 4.878 4.527 0.012 0.000 0.313 248 F C -1.750 174.100 175.800 0.084 0.000 1.301 248 F CA -2.532 55.594 58.000 0.210 0.000 1.154 248 F CB 0.940 40.192 39.000 0.420 0.000 1.335 248 F HN -0.020 nan 8.300 nan 0.000 0.542 249 P HA -0.161 nan 4.420 nan 0.000 0.216 249 P C 1.509 178.793 177.300 -0.027 0.000 1.150 249 P CA 1.647 64.766 63.100 0.032 0.000 0.837 249 P CB -0.248 31.461 31.700 0.016 0.000 0.786 250 T N -3.314 111.255 114.554 0.025 0.000 3.284 250 T HA 0.350 4.707 4.350 0.012 0.000 0.252 250 T C 0.878 175.371 174.700 -0.346 0.000 1.144 250 T CA -0.178 61.892 62.100 -0.049 0.000 1.021 250 T CB -0.974 67.959 68.868 0.107 0.000 0.984 250 T HN 0.100 nan 8.240 nan 0.000 0.545 251 A N 3.472 125.914 122.820 -0.631 0.000 2.484 251 A HA 0.457 4.784 4.320 0.012 0.000 0.268 251 A C -2.101 174.892 177.584 -0.984 0.000 1.114 251 A CA -1.527 49.628 52.037 -1.470 0.000 0.780 251 A CB -0.240 18.100 19.000 -1.100 0.000 1.061 251 A HN 0.276 nan 8.150 nan 0.000 0.505 252 P HA 0.040 nan 4.420 nan 0.000 0.256 252 P C -0.771 176.020 177.300 -0.849 0.000 1.173 252 P CA 0.506 63.165 63.100 -0.734 0.000 0.768 252 P CB -0.054 31.357 31.700 -0.481 0.000 0.758 253 N N 1.574 119.725 118.700 -0.915 0.000 2.235 253 N HA 0.462 5.209 4.740 0.012 0.000 0.293 253 N C -1.698 173.275 175.510 -0.895 0.000 1.083 253 N CA -0.917 51.642 53.050 -0.818 0.000 0.801 253 N CB 1.189 39.416 38.487 -0.434 0.000 1.559 253 N HN 0.120 nan 8.380 nan 0.000 0.472 254 Y N -0.167 120.063 120.300 -0.117 0.000 2.646 254 Y HA 0.463 5.021 4.550 0.013 0.000 0.334 254 Y C -2.431 173.416 175.900 -0.088 0.000 1.004 254 Y CA -2.433 55.606 58.100 -0.101 0.000 1.301 254 Y CB 1.077 39.475 38.460 -0.103 0.000 1.093 254 Y HN 0.439 nan 8.280 nan 0.000 0.530 255 P HA 0.075 nan 4.420 nan 0.000 0.268 255 P C -0.398 176.903 177.300 0.002 0.000 1.205 255 P CA -0.160 62.932 63.100 -0.013 0.000 0.771 255 P CB 1.035 32.715 31.700 -0.032 0.000 0.858 256 Q N 0.948 120.746 119.800 -0.003 0.000 2.212 256 Q HA 0.511 4.858 4.340 0.012 0.000 0.238 256 Q C 1.530 177.527 176.000 -0.004 0.000 0.955 256 Q CA -0.319 55.482 55.803 -0.004 0.000 0.906 256 Q CB 0.642 29.378 28.738 -0.003 0.000 1.215 256 Q HN 0.450 nan 8.270 nan 0.000 0.478 257 A N 1.377 124.196 122.820 -0.003 0.000 1.908 257 A HA -0.170 4.157 4.320 0.012 0.000 0.218 257 A C 0.868 178.450 177.584 -0.002 0.000 1.181 257 A CA 1.917 53.952 52.037 -0.003 0.000 0.627 257 A CB -0.595 18.404 19.000 -0.002 0.000 0.818 257 A HN 0.865 nan 8.150 nan 0.000 0.445 258 D N -1.303 119.096 120.400 -0.000 0.000 2.652 258 D HA 0.249 4.896 4.640 0.012 0.000 0.247 258 D C 1.175 177.475 176.300 0.001 0.000 1.232 258 D CA 0.830 54.830 54.000 0.001 0.000 0.863 258 D CB -0.656 40.146 40.800 0.004 0.000 1.023 258 D HN 0.630 nan 8.370 nan 0.000 0.474 259 G N 1.284 110.083 108.800 -0.002 0.000 2.674 259 G HA2 -0.416 3.551 3.960 0.012 0.000 0.236 259 G HA3 -0.416 3.551 3.960 0.012 0.000 0.236 259 G C 0.641 175.539 174.900 -0.003 0.000 1.178 259 G CA 0.781 45.879 45.100 -0.003 0.000 0.721 259 G HN 0.818 nan 8.290 nan 0.000 0.515 260 S N -0.222 115.479 115.700 0.002 0.000 2.569 260 S HA 0.476 4.953 4.470 0.012 0.000 0.274 260 S C 0.012 174.610 174.600 -0.003 0.000 1.353 260 S CA 0.203 58.405 58.200 0.004 0.000 1.023 260 S CB 2.065 65.272 63.200 0.012 0.000 0.876 260 S HN 1.280 nan 8.310 nan 0.000 0.540 261 V N 2.122 122.034 119.914 -0.005 0.000 2.588 261 V HA 0.461 4.588 4.120 0.012 0.000 0.304 261 V C 0.101 176.194 176.094 -0.002 0.000 1.042 261 V CA -0.947 61.343 62.300 -0.016 0.000 0.877 261 V CB 1.706 33.501 31.823 -0.046 0.000 0.996 261 V HN 0.994 nan 8.190 nan 0.000 0.425 262 K N 4.110 124.524 120.400 0.024 0.000 2.270 262 K HA 0.618 4.945 4.320 0.012 0.000 0.276 262 K C -0.966 175.681 176.600 0.078 0.000 1.023 262 K CA -0.251 56.077 56.287 0.069 0.000 0.955 262 K CB 0.661 33.211 32.500 0.084 0.000 0.975 262 K HN 0.588 nan 8.250 nan 0.000 0.471 263 L N 2.331 123.589 121.223 0.059 0.000 2.313 263 L HA 0.552 4.899 4.340 0.012 0.000 0.268 263 L C -0.282 176.657 176.870 0.115 0.000 1.010 263 L CA -1.436 53.390 54.840 -0.024 0.000 0.814 263 L CB 1.875 43.873 42.059 -0.100 0.000 1.304 263 L HN 0.707 nan 8.230 nan 0.000 0.441 264 A N 0.692 123.557 122.820 0.075 0.000 2.343 264 A HA 0.513 4.840 4.320 0.012 0.000 0.305 264 A C 0.973 178.638 177.584 0.135 0.000 1.308 264 A CA 0.147 52.301 52.037 0.195 0.000 0.949 264 A CB 0.602 19.730 19.000 0.213 0.000 1.148 264 A HN 0.911 nan 8.150 nan 0.000 0.545 265 A N 3.144 126.037 122.820 0.122 0.000 1.940 265 A HA 0.001 4.328 4.320 0.012 0.000 0.219 265 A C 2.194 179.840 177.584 0.104 0.000 1.176 265 A CA 2.249 54.334 52.037 0.080 0.000 0.631 265 A CB -0.899 18.179 19.000 0.130 0.000 0.814 265 A HN 1.172 nan 8.150 nan 0.000 0.446 266 G N -1.898 106.998 108.800 0.161 0.000 2.422 266 G HA2 -0.268 3.699 3.960 0.012 0.000 0.218 266 G HA3 -0.268 3.699 3.960 0.012 0.000 0.218 266 G C 1.379 176.367 174.900 0.146 0.000 1.146 266 G CA 1.009 46.204 45.100 0.157 0.000 0.769 266 G HN 0.700 nan 8.290 nan 0.000 0.547 267 W N 1.285 122.572 121.300 -0.021 0.000 2.355 267 W HA -0.004 4.662 4.660 0.011 0.000 0.309 267 W C 2.356 178.789 176.519 -0.142 0.000 1.206 267 W CA 1.321 58.626 57.345 -0.067 0.000 1.284 267 W CB -0.221 29.183 29.460 -0.095 0.000 1.145 267 W HN 0.131 nan 8.180 nan 0.000 0.502 268 L N 0.089 121.323 121.223 0.019 0.000 2.046 268 L HA -0.236 4.111 4.340 0.012 0.000 0.208 268 L C 2.391 179.171 176.870 -0.150 0.000 1.077 268 L CA 1.468 56.113 54.840 -0.326 0.000 0.747 268 L CB -1.026 40.754 42.059 -0.465 0.000 0.896 268 L HN 0.012 nan 8.230 nan 0.000 0.432 269 I N 0.076 120.597 120.570 -0.082 0.000 2.163 269 I HA -0.316 3.861 4.170 0.012 0.000 0.243 269 I C 2.346 178.419 176.117 -0.074 0.000 1.085 269 I CA 1.551 62.826 61.300 -0.043 0.000 1.347 269 I CB -0.446 37.571 38.000 0.028 0.000 1.044 269 I HN 0.297 nan 8.210 nan 0.000 0.408 270 D N 0.635 120.967 120.400 -0.114 0.000 2.133 270 D HA -0.229 4.417 4.640 0.012 0.000 0.195 270 D C 2.139 178.289 176.300 -0.251 0.000 0.997 270 D CA 1.402 55.303 54.000 -0.164 0.000 0.840 270 D CB -0.052 40.641 40.800 -0.179 0.000 0.947 270 D HN 0.201 nan 8.370 nan 0.000 0.452 271 Q N -0.771 118.788 119.800 -0.402 0.000 2.439 271 Q HA -0.040 4.307 4.340 0.012 0.000 0.211 271 Q C 1.766 177.657 176.000 -0.183 0.000 0.978 271 Q CA 0.478 56.050 55.803 -0.384 0.000 0.897 271 Q CB -0.312 28.080 28.738 -0.576 0.000 0.956 271 Q HN 0.448 nan 8.270 nan 0.000 0.483 272 C N -0.223 119.003 119.300 -0.123 0.000 2.791 272 C HA 0.128 4.595 4.460 0.012 0.000 0.270 272 C C 0.966 175.910 174.990 -0.078 0.000 1.257 272 C CA -0.496 58.458 59.018 -0.108 0.000 1.699 272 C CB -0.708 26.977 27.740 -0.091 0.000 1.904 272 C HN 0.528 nan 8.230 nan 0.000 0.603 273 Q N -0.140 119.613 119.800 -0.078 0.000 2.470 273 Q HA -0.192 4.155 4.340 0.012 0.000 0.294 273 Q C 0.165 176.152 176.000 -0.021 0.000 1.356 273 Q CA 0.493 56.265 55.803 -0.053 0.000 0.805 273 Q CB -1.731 26.981 28.738 -0.043 0.000 1.157 273 Q HN 0.735 nan 8.270 nan 0.000 0.431 274 L N -0.326 120.889 121.223 -0.013 0.000 2.607 274 L HA 0.200 4.547 4.340 0.012 0.000 0.228 274 L C 0.584 177.464 176.870 0.017 0.000 1.123 274 L CA -0.219 54.636 54.840 0.024 0.000 0.890 274 L CB 0.081 42.172 42.059 0.052 0.000 1.103 274 L HN 0.090 nan 8.230 nan 0.000 0.468 275 K N 0.946 121.342 120.400 -0.007 0.000 2.447 275 K HA 0.205 4.532 4.320 0.012 0.000 0.281 275 K C 1.167 177.757 176.600 -0.017 0.000 1.031 275 K CA 0.800 57.078 56.287 -0.015 0.000 1.019 275 K CB 0.380 32.856 32.500 -0.039 0.000 0.918 275 K HN 0.242 nan 8.250 nan 0.000 0.476 276 G N 2.830 111.622 108.800 -0.013 0.000 2.199 276 G HA2 -0.308 3.659 3.960 0.012 0.000 0.254 276 G HA3 -0.308 3.659 3.960 0.012 0.000 0.254 276 G C 0.237 175.134 174.900 -0.006 0.000 0.982 276 G CA -0.258 44.835 45.100 -0.012 0.000 0.632 276 G HN 0.579 nan 8.290 nan 0.000 0.529 277 M N 1.372 120.972 119.600 -0.001 0.000 2.252 277 M HA 0.257 4.744 4.480 0.012 0.000 0.348 277 M C 0.369 176.653 176.300 -0.027 0.000 1.334 277 M CA 0.878 56.169 55.300 -0.015 0.000 1.071 277 M CB 0.280 32.878 32.600 -0.002 0.000 1.763 277 M HN 0.406 nan 8.290 nan 0.000 0.452 278 Q N 4.939 124.710 119.800 -0.048 0.000 2.342 278 Q HA 0.653 5.000 4.340 0.012 0.000 0.267 278 Q C -1.217 174.739 176.000 -0.073 0.000 1.038 278 Q CA -0.540 55.236 55.803 -0.045 0.000 0.832 278 Q CB 2.668 31.388 28.738 -0.029 0.000 1.323 278 Q HN 0.676 nan 8.270 nan 0.000 0.448 279 I N 2.118 122.652 120.570 -0.060 0.000 2.468 279 I HA 0.377 4.554 4.170 0.012 0.000 0.284 279 I C 0.638 176.734 176.117 -0.035 0.000 1.038 279 I CA -0.249 61.017 61.300 -0.058 0.000 1.083 279 I CB 1.335 39.298 38.000 -0.063 0.000 1.223 279 I HN 0.949 nan 8.210 nan 0.000 0.443 280 G N 4.744 113.528 108.800 -0.028 0.000 2.611 280 G HA2 -0.315 3.652 3.960 0.012 0.000 0.301 280 G HA3 -0.315 3.652 3.960 0.012 0.000 0.301 280 G C 0.922 175.813 174.900 -0.015 0.000 1.233 280 G CA 0.384 45.472 45.100 -0.020 0.000 0.993 280 G HN 0.878 nan 8.290 nan 0.000 0.553 281 G N 0.742 109.534 108.800 -0.013 0.000 2.848 281 G HA2 0.547 4.514 3.960 0.012 0.000 0.208 281 G HA3 0.547 4.514 3.960 0.012 0.000 0.208 281 G C 0.665 175.572 174.900 0.011 0.000 1.152 281 G CA 1.518 46.617 45.100 -0.002 0.000 0.789 281 G HN 1.808 nan 8.290 nan 0.000 0.531 282 A N -0.026 122.795 122.820 0.001 0.000 2.290 282 A HA 0.859 5.186 4.320 0.012 0.000 0.310 282 A C 0.067 177.658 177.584 0.011 0.000 1.202 282 A CA 0.154 52.202 52.037 0.018 0.000 0.837 282 A CB 1.173 20.160 19.000 -0.021 0.000 1.139 282 A HN 0.851 nan 8.150 nan 0.000 0.509 283 A N 1.668 124.509 122.820 0.035 0.000 2.479 283 A HA 0.698 5.025 4.320 0.012 0.000 0.296 283 A C -0.694 176.919 177.584 0.047 0.000 1.121 283 A CA -0.522 51.532 52.037 0.028 0.000 0.743 283 A CB 1.121 20.140 19.000 0.032 0.000 1.323 283 A HN 1.055 nan 8.150 nan 0.000 0.415 284 V N 2.270 122.212 119.914 0.047 0.000 2.427 284 V HA 0.124 4.251 4.120 0.012 0.000 0.268 284 V C 0.411 176.562 176.094 0.095 0.000 1.046 284 V CA -0.023 62.322 62.300 0.074 0.000 0.970 284 V CB 0.212 32.076 31.823 0.067 0.000 1.001 284 V HN 0.903 nan 8.190 nan 0.000 0.476 285 H N 5.125 124.206 119.070 0.019 0.000 3.004 285 H HA 0.109 4.673 4.556 0.014 0.000 0.316 285 H C 1.328 176.665 175.328 0.015 0.000 1.014 285 H CA 0.541 56.596 56.048 0.011 0.000 1.454 285 H CB 0.462 30.227 29.762 0.005 0.000 1.472 285 H HN 0.520 nan 8.280 nan 0.000 0.571 286 R N 2.695 122.950 120.500 -0.408 0.000 2.189 286 R HA -0.118 4.229 4.340 0.012 0.000 0.223 286 R C 0.934 177.051 176.300 -0.305 0.000 1.092 286 R CA 1.218 57.142 56.100 -0.292 0.000 0.989 286 R CB 0.251 30.425 30.300 -0.210 0.000 0.876 286 R HN 0.652 nan 8.270 nan 0.000 0.457 287 Q N -0.542 118.926 119.800 -0.554 0.000 2.360 287 Q HA 0.132 4.479 4.340 0.012 0.000 0.202 287 Q C -0.259 175.737 176.000 -0.007 0.000 0.915 287 Q CA 0.436 56.109 55.803 -0.216 0.000 0.943 287 Q CB 0.879 29.538 28.738 -0.131 0.000 1.064 287 Q HN -0.064 nan 8.270 nan 0.000 0.511 288 Q N -1.287 118.545 119.800 0.053 0.000 3.088 288 Q HA 0.335 4.682 4.340 0.012 0.000 0.205 288 Q C -0.674 175.423 176.000 0.161 0.000 0.782 288 Q CA 0.108 56.006 55.803 0.158 0.000 0.897 288 Q CB 0.587 29.462 28.738 0.228 0.000 1.495 288 Q HN 0.140 nan 8.270 nan 0.000 0.459 289 A N 2.421 125.304 122.820 0.106 0.000 2.178 289 A HA -0.109 4.218 4.320 0.012 0.000 0.218 289 A C 1.423 179.105 177.584 0.163 0.000 1.157 289 A CA 0.924 53.027 52.037 0.109 0.000 0.689 289 A CB -0.014 19.023 19.000 0.060 0.000 0.787 289 A HN 0.518 nan 8.150 nan 0.000 0.465 290 L N -0.545 120.787 121.223 0.183 0.000 2.395 290 L HA 0.113 4.460 4.340 0.012 0.000 0.218 290 L C 0.466 177.471 176.870 0.225 0.000 1.130 290 L CA 0.922 55.906 54.840 0.240 0.000 0.826 290 L CB -0.014 42.173 42.059 0.213 0.000 0.941 290 L HN 0.091 nan 8.230 nan 0.000 0.451 291 V N 1.988 122.004 119.914 0.170 0.000 2.385 291 V HA 0.183 4.310 4.120 0.012 0.000 0.269 291 V C 0.373 176.529 176.094 0.103 0.000 1.043 291 V CA -0.657 61.712 62.300 0.115 0.000 0.906 291 V CB 0.944 32.784 31.823 0.028 0.000 0.995 291 V HN 0.027 nan 8.190 nan 0.000 0.467 292 L N 6.685 127.959 121.223 0.084 0.000 2.371 292 L HA 0.595 4.942 4.340 0.012 0.000 0.272 292 L C 0.032 176.940 176.870 0.062 0.000 1.124 292 L CA -0.110 54.755 54.840 0.041 0.000 0.816 292 L CB 1.103 43.065 42.059 -0.161 0.000 1.129 292 L HN 0.652 nan 8.230 nan 0.000 0.448 293 I N -0.496 120.125 120.570 0.086 0.000 3.108 293 I HA 0.487 4.664 4.170 0.012 0.000 0.312 293 I C -0.431 175.798 176.117 0.187 0.000 1.095 293 I CA -0.944 60.375 61.300 0.033 0.000 1.000 293 I CB 2.137 40.121 38.000 -0.025 0.000 1.229 293 I HN 0.382 nan 8.210 nan 0.000 0.454 294 N N 2.380 121.174 118.700 0.156 0.000 2.801 294 N HA 0.131 4.878 4.740 0.012 0.000 0.235 294 N C 0.347 175.898 175.510 0.070 0.000 1.069 294 N CA 0.125 53.276 53.050 0.168 0.000 0.946 294 N CB 0.579 39.192 38.487 0.210 0.000 1.212 294 N HN 0.860 nan 8.380 nan 0.000 0.509 295 E N 1.060 121.294 120.200 0.056 0.000 2.072 295 E HA -0.098 4.259 4.350 0.012 0.000 0.190 295 E C -0.675 175.939 176.600 0.022 0.000 0.982 295 E CA 0.779 57.199 56.400 0.034 0.000 0.803 295 E CB 0.323 30.043 29.700 0.034 0.000 0.755 295 E HN 0.435 nan 8.360 nan 0.000 0.453 296 D N -0.354 120.058 120.400 0.020 0.000 2.365 296 D HA 0.090 4.737 4.640 0.012 0.000 0.235 296 D C -1.239 175.065 176.300 0.006 0.000 1.368 296 D CA -0.419 53.587 54.000 0.010 0.000 1.001 296 D CB 0.142 40.944 40.800 0.005 0.000 1.364 296 D HN -0.036 nan 8.370 nan 0.000 0.577 297 N N 1.437 120.139 118.700 0.004 0.000 2.702 297 N HA -0.193 4.553 4.740 0.012 0.000 0.255 297 N C -0.373 175.129 175.510 -0.013 0.000 0.983 297 N CA 1.046 54.093 53.050 -0.006 0.000 0.768 297 N CB -0.914 37.567 38.487 -0.010 0.000 0.918 297 N HN 0.555 nan 8.380 nan 0.000 0.540 298 A N 0.396 123.213 122.820 -0.004 0.000 2.520 298 A HA 0.181 4.508 4.320 0.012 0.000 0.245 298 A C 0.797 178.344 177.584 -0.061 0.000 1.072 298 A CA 0.168 52.192 52.037 -0.022 0.000 0.761 298 A CB 0.510 19.509 19.000 -0.001 0.000 1.004 298 A HN 0.294 nan 8.150 nan 0.000 0.499 299 K N 1.562 121.920 120.400 -0.069 0.000 2.118 299 K HA 0.251 4.578 4.320 0.012 0.000 0.264 299 K C 1.454 177.986 176.600 -0.114 0.000 1.000 299 K CA 0.313 56.546 56.287 -0.090 0.000 0.929 299 K CB 1.113 33.587 32.500 -0.043 0.000 1.021 299 K HN 0.841 nan 8.250 nan 0.000 0.463 300 S N 0.858 116.487 115.700 -0.118 0.000 2.400 300 S HA -0.225 4.252 4.470 0.012 0.000 0.232 300 S C 1.717 176.263 174.600 -0.090 0.000 1.025 300 S CA 1.521 59.651 58.200 -0.116 0.000 0.993 300 S CB -0.256 62.967 63.200 0.038 0.000 0.808 300 S HN 0.803 nan 8.310 nan 0.000 0.478 301 E N 2.106 122.293 120.200 -0.022 0.000 2.153 301 E HA -0.248 4.109 4.350 0.012 0.000 0.194 301 E C 0.945 177.530 176.600 -0.026 0.000 0.988 301 E CA 1.671 58.063 56.400 -0.012 0.000 0.811 301 E CB -0.590 29.117 29.700 0.012 0.000 0.746 301 E HN 0.549 nan 8.360 nan 0.000 0.466 302 D N 1.143 121.516 120.400 -0.046 0.000 2.117 302 D HA -0.110 4.537 4.640 0.012 0.000 0.197 302 D C 2.266 178.522 176.300 -0.072 0.000 0.987 302 D CA 1.260 55.232 54.000 -0.046 0.000 0.829 302 D CB -0.267 40.504 40.800 -0.048 0.000 0.961 302 D HN 0.147 nan 8.370 nan 0.000 0.460 303 V N 0.978 120.807 119.914 -0.142 0.000 2.343 303 V HA -0.192 3.935 4.120 0.012 0.000 0.247 303 V C 2.695 178.700 176.094 -0.148 0.000 1.051 303 V CA 0.978 63.142 62.300 -0.227 0.000 1.036 303 V CB -0.457 31.104 31.823 -0.436 0.000 0.654 303 V HN 0.053 nan 8.190 nan 0.000 0.451 304 V N -0.432 119.444 119.914 -0.064 0.000 2.343 304 V HA -0.318 3.809 4.120 0.012 0.000 0.247 304 V C 2.433 178.625 176.094 0.163 0.000 1.051 304 V CA 2.066 64.421 62.300 0.091 0.000 1.036 304 V CB -0.715 31.147 31.823 0.064 0.000 0.654 304 V HN 0.559 nan 8.190 nan 0.000 0.451 305 Q N -0.768 119.095 119.800 0.105 0.000 2.079 305 Q HA -0.184 4.163 4.340 0.012 0.000 0.200 305 Q C 2.253 178.363 176.000 0.183 0.000 0.974 305 Q CA 1.598 57.495 55.803 0.156 0.000 0.840 305 Q CB -0.329 28.459 28.738 0.084 0.000 0.898 305 Q HN 0.506 nan 8.270 nan 0.000 0.430 306 L N 0.734 122.005 121.223 0.080 0.000 2.012 306 L HA -0.184 4.163 4.340 0.012 0.000 0.210 306 L C 2.142 179.097 176.870 0.142 0.000 1.073 306 L CA 2.196 57.077 54.840 0.068 0.000 0.748 306 L CB -0.877 41.164 42.059 -0.029 0.000 0.891 306 L HN 0.165 nan 8.230 nan 0.000 0.431 307 A N -1.372 121.506 122.820 0.097 0.000 1.908 307 A HA -0.328 3.999 4.320 0.012 0.000 0.218 307 A C 2.301 180.143 177.584 0.431 0.000 1.181 307 A CA 1.900 54.115 52.037 0.296 0.000 0.627 307 A CB -1.134 18.051 19.000 0.308 0.000 0.818 307 A HN 0.749 nan 8.150 nan 0.000 0.445 308 H N -1.421 117.832 119.070 0.305 0.000 2.352 308 H HA -0.216 4.347 4.556 0.011 0.000 0.299 308 H C 1.924 177.389 175.328 0.229 0.000 1.097 308 H CA 2.393 58.601 56.048 0.268 0.000 1.311 308 H CB -0.381 29.510 29.762 0.216 0.000 1.377 308 H HN 0.738 nan 8.280 nan 0.000 0.504 309 H N -0.654 118.434 119.070 0.030 0.000 2.299 309 H HA -0.079 4.484 4.556 0.011 0.000 0.302 309 H C 2.350 177.650 175.328 -0.048 0.000 1.078 309 H CA 2.230 58.261 56.048 -0.028 0.000 1.323 309 H CB -0.439 29.355 29.762 0.054 0.000 1.381 309 H HN 0.212 nan 8.280 nan 0.000 0.498 310 V N 1.030 121.012 119.914 0.115 0.000 2.282 310 V HA -0.305 3.822 4.120 0.012 0.000 0.249 310 V C 2.688 178.702 176.094 -0.132 0.000 1.057 310 V CA 2.370 64.693 62.300 0.038 0.000 1.032 310 V CB -0.610 31.336 31.823 0.206 0.000 0.645 310 V HN 0.441 nan 8.190 nan 0.000 0.447 311 R N -0.733 119.706 120.500 -0.101 0.000 2.081 311 R HA -0.171 4.176 4.340 0.012 0.000 0.235 311 R C 2.467 178.626 176.300 -0.235 0.000 1.131 311 R CA 1.452 57.426 56.100 -0.211 0.000 0.960 311 R CB -0.197 30.109 30.300 0.011 0.000 0.856 311 R HN 0.474 nan 8.270 nan 0.000 0.436 312 Q N 0.624 120.299 119.800 -0.209 0.000 2.061 312 Q HA -0.161 4.185 4.340 0.012 0.000 0.204 312 Q C 1.993 177.808 176.000 -0.308 0.000 0.984 312 Q CA 1.334 57.026 55.803 -0.184 0.000 0.846 312 Q CB -0.120 28.484 28.738 -0.223 0.000 0.902 312 Q HN 0.191 nan 8.270 nan 0.000 0.421 313 K N 0.135 120.332 120.400 -0.338 0.000 2.032 313 K HA -0.087 4.240 4.320 0.012 0.000 0.209 313 K C 2.208 178.628 176.600 -0.301 0.000 1.048 313 K CA 0.954 57.057 56.287 -0.307 0.000 0.927 313 K CB -0.763 31.563 32.500 -0.290 0.000 0.712 313 K HN 0.102 nan 8.250 nan 0.000 0.441 314 V N 0.514 120.246 119.914 -0.303 0.000 2.515 314 V HA -0.137 3.990 4.120 0.012 0.000 0.250 314 V C 2.412 178.243 176.094 -0.438 0.000 1.058 314 V CA 2.007 64.174 62.300 -0.222 0.000 1.064 314 V CB -0.951 30.735 31.823 -0.228 0.000 0.675 314 V HN 0.404 nan 8.190 nan 0.000 0.461 315 G N -0.483 107.765 108.800 -0.920 0.000 2.408 315 G HA2 -0.193 3.774 3.960 0.012 0.000 0.217 315 G HA3 -0.193 3.774 3.960 0.012 0.000 0.217 315 G C 1.482 175.897 174.900 -0.808 0.000 1.150 315 G CA 0.703 44.724 45.100 -1.798 0.000 0.776 315 G HN 0.503 nan 8.290 nan 0.000 0.542 316 E N 0.059 119.998 120.200 -0.436 0.000 2.046 316 E HA 0.049 4.405 4.350 0.012 0.000 0.190 316 E C 2.336 178.806 176.600 -0.217 0.000 0.982 316 E CA 0.898 57.193 56.400 -0.175 0.000 0.800 316 E CB -0.096 29.533 29.700 -0.118 0.000 0.756 316 E HN 0.398 nan 8.360 nan 0.000 0.449 317 K N -0.746 119.453 120.400 -0.334 0.000 2.026 317 K HA -0.098 4.229 4.320 0.012 0.000 0.208 317 K C 0.927 177.161 176.600 -0.610 0.000 1.048 317 K CA 1.334 57.299 56.287 -0.536 0.000 0.929 317 K CB -0.015 31.957 32.500 -0.881 0.000 0.713 317 K HN 0.102 nan 8.250 nan 0.000 0.439 318 F N -0.119 119.701 119.950 -0.218 0.000 2.706 318 F HA 0.241 4.775 4.527 0.012 0.000 0.308 318 F C 0.466 176.191 175.800 -0.125 0.000 1.095 318 F CA -0.276 57.623 58.000 -0.169 0.000 1.244 318 F CB 0.004 38.861 39.000 -0.239 0.000 1.063 318 F HN 0.110 nan 8.300 nan 0.000 0.582 319 N N 1.251 119.922 118.700 -0.048 0.000 2.708 319 N HA -0.187 4.560 4.740 0.012 0.000 0.249 319 N C -0.919 174.561 175.510 -0.050 0.000 1.097 319 N CA 0.060 53.093 53.050 -0.027 0.000 0.710 319 N CB -0.546 38.034 38.487 0.155 0.000 1.032 319 N HN -0.009 nan 8.380 nan 0.000 0.551 320 V N 1.206 120.974 119.914 -0.244 0.000 2.384 320 V HA 0.313 4.440 4.120 0.012 0.000 0.287 320 V C -0.234 175.602 176.094 -0.430 0.000 1.020 320 V CA -0.440 61.763 62.300 -0.161 0.000 0.850 320 V CB 0.807 32.575 31.823 -0.093 0.000 0.987 320 V HN 0.186 nan 8.190 nan 0.000 0.436 321 W N 5.845 127.140 121.300 -0.008 0.000 2.283 321 W HA 0.566 5.232 4.660 0.011 0.000 0.317 321 W C -0.095 176.393 176.519 -0.051 0.000 1.042 321 W CA -0.523 56.803 57.345 -0.032 0.000 1.348 321 W CB 0.930 30.387 29.460 -0.005 0.000 1.216 321 W HN 0.349 nan 8.180 nan 0.000 0.404 322 L N 3.364 124.578 121.223 -0.014 0.000 2.410 322 L HA 0.178 4.525 4.340 0.012 0.000 0.273 322 L C 0.621 177.556 176.870 0.108 0.000 1.144 322 L CA 0.004 54.773 54.840 -0.118 0.000 0.863 322 L CB 0.607 42.271 42.059 -0.658 0.000 1.140 322 L HN 0.423 nan 8.230 nan 0.000 0.463 323 E N 6.387 126.719 120.200 0.220 0.000 2.156 323 E HA 0.369 4.726 4.350 0.012 0.000 0.279 323 E C -2.466 174.304 176.600 0.283 0.000 0.965 323 E CA -2.030 54.514 56.400 0.239 0.000 0.789 323 E CB 1.625 31.401 29.700 0.126 0.000 1.098 323 E HN 0.243 nan 8.360 nan 0.000 0.397 324 P HA 0.086 nan 4.420 nan 0.000 0.279 324 P C -0.242 176.898 177.300 -0.267 0.000 1.239 324 P CA 0.029 63.010 63.100 -0.197 0.000 0.789 324 P CB 1.160 32.519 31.700 -0.568 0.000 0.933 325 E N 1.678 121.702 120.200 -0.293 0.000 2.385 325 E HA 0.043 4.400 4.350 0.012 0.000 0.194 325 E C -0.052 176.385 176.600 -0.272 0.000 1.013 325 E CA 0.218 56.468 56.400 -0.250 0.000 0.866 325 E CB 0.352 29.930 29.700 -0.203 0.000 0.832 325 E HN 0.148 nan 8.360 nan 0.000 0.500 326 V N 2.867 122.543 119.914 -0.397 0.000 2.686 326 V HA 0.096 4.223 4.120 0.012 0.000 0.295 326 V C 0.370 176.383 176.094 -0.134 0.000 1.055 326 V CA -0.179 61.963 62.300 -0.264 0.000 1.050 326 V CB 1.193 32.786 31.823 -0.382 0.000 0.984 326 V HN 0.168 nan 8.190 nan 0.000 0.482 327 R N 3.641 124.117 120.500 -0.041 0.000 2.234 327 R HA 0.327 4.674 4.340 0.012 0.000 0.324 327 R C -0.978 175.422 176.300 0.167 0.000 1.054 327 R CA -0.365 55.737 56.100 0.003 0.000 0.912 327 R CB 0.195 30.462 30.300 -0.054 0.000 1.030 327 R HN 0.396 nan 8.270 nan 0.000 0.455 328 F N 3.953 123.820 119.950 -0.137 0.000 2.404 328 F HA 0.247 4.781 4.527 0.011 0.000 0.359 328 F C 0.650 176.403 175.800 -0.078 0.000 1.134 328 F CA -1.129 56.810 58.000 -0.102 0.000 1.160 328 F CB 0.465 39.438 39.000 -0.045 0.000 1.186 328 F HN 0.180 nan 8.300 nan 0.000 0.526 329 I N 3.504 124.068 120.570 -0.010 0.000 2.297 329 I HA 0.332 4.509 4.170 0.012 0.000 0.291 329 I C 0.712 176.920 176.117 0.152 0.000 1.033 329 I CA -0.461 60.844 61.300 0.008 0.000 1.253 329 I CB 0.600 38.456 38.000 -0.239 0.000 1.396 329 I HN 0.507 nan 8.210 nan 0.000 0.476 330 G N 3.640 112.557 108.800 0.194 0.000 2.388 330 G HA2 0.501 4.468 3.960 0.012 0.000 0.330 330 G HA3 0.501 4.468 3.960 0.012 0.000 0.330 330 G C 0.896 175.943 174.900 0.246 0.000 1.142 330 G CA 0.015 45.226 45.100 0.185 0.000 0.908 330 G HN 0.765 nan 8.290 nan 0.000 0.473 331 A N 1.830 124.764 122.820 0.188 0.000 1.813 331 A HA -0.302 4.025 4.320 0.012 0.000 0.282 331 A C 2.285 179.851 177.584 -0.031 0.000 2.939 331 A CA 3.159 55.253 52.037 0.094 0.000 0.824 331 A CB -0.958 18.037 19.000 -0.009 0.000 0.815 331 A HN 1.126 nan 8.150 nan 0.000 0.565 332 S N -1.461 114.264 115.700 0.041 0.000 2.539 332 S HA 0.513 4.990 4.470 0.012 0.000 0.221 332 S C 0.671 175.366 174.600 0.159 0.000 0.987 332 S CA 0.824 59.022 58.200 -0.002 0.000 0.929 332 S CB 0.517 63.713 63.200 -0.007 0.000 0.832 332 S HN 2.008 nan 8.310 nan 0.000 0.492 333 G N 1.566 110.559 108.800 0.321 0.000 2.369 333 G HA2 0.150 4.117 3.960 0.012 0.000 0.295 333 G HA3 0.150 4.117 3.960 0.012 0.000 0.295 333 G C -1.488 173.535 174.900 0.205 0.000 1.298 333 G CA -1.073 44.211 45.100 0.306 0.000 0.940 333 G HN 0.166 nan 8.290 nan 0.000 0.536 334 E N -0.518 119.767 120.200 0.140 0.000 2.465 334 E HA 0.377 4.734 4.350 0.012 0.000 0.260 334 E C 0.834 177.497 176.600 0.104 0.000 0.980 334 E CA -0.094 56.368 56.400 0.104 0.000 0.927 334 E CB 0.640 30.381 29.700 0.067 0.000 0.934 334 E HN 1.106 nan 8.360 nan 0.000 0.459 335 V N 1.460 121.446 119.914 0.119 0.000 3.193 335 V HA 0.452 4.579 4.120 0.012 0.000 0.320 335 V C 0.084 176.222 176.094 0.073 0.000 1.112 335 V CA -0.954 61.410 62.300 0.106 0.000 1.026 335 V CB 1.585 33.488 31.823 0.134 0.000 1.128 335 V HN 0.640 nan 8.190 nan 0.000 0.452 336 S N 0.797 116.524 115.700 0.044 0.000 2.430 336 S HA 0.473 4.950 4.470 0.012 0.000 0.282 336 S C 1.256 175.808 174.600 -0.079 0.000 1.186 336 S CA 0.018 58.207 58.200 -0.017 0.000 1.060 336 S CB 0.378 63.578 63.200 0.000 0.000 0.966 336 S HN 1.490 nan 8.310 nan 0.000 0.501 337 A N 5.579 128.213 122.820 -0.310 0.000 1.902 337 A HA -0.021 4.306 4.320 0.012 0.000 0.217 337 A C 2.154 179.517 177.584 -0.369 0.000 1.181 337 A CA 1.774 53.324 52.037 -0.812 0.000 0.623 337 A CB -0.984 17.195 19.000 -1.368 0.000 0.818 337 A HN 0.771 nan 8.150 nan 0.000 0.443 338 V N -0.220 119.595 119.914 -0.164 0.000 2.295 338 V HA -0.258 3.869 4.120 0.012 0.000 0.246 338 V C 2.576 178.704 176.094 0.057 0.000 1.049 338 V CA 2.485 64.789 62.300 0.007 0.000 1.024 338 V CB -0.733 31.106 31.823 0.028 0.000 0.648 338 V HN 0.623 nan 8.190 nan 0.000 0.447 339 E N 0.232 120.451 120.200 0.032 0.000 2.097 339 E HA -0.205 4.152 4.350 0.012 0.000 0.196 339 E C 2.259 178.921 176.600 0.104 0.000 1.000 339 E CA 2.110 58.546 56.400 0.059 0.000 0.804 339 E CB -0.481 29.246 29.700 0.046 0.000 0.740 339 E HN 0.653 nan 8.360 nan 0.000 0.454 340 T N 0.443 115.082 114.554 0.142 0.000 2.915 340 T HA -0.080 4.277 4.350 0.012 0.000 0.269 340 T C 1.713 176.578 174.700 0.275 0.000 1.071 340 T CA 1.300 63.539 62.100 0.231 0.000 1.132 340 T CB -0.261 68.857 68.868 0.417 0.000 0.878 340 T HN 0.410 nan 8.240 nan 0.000 0.479 341 I N -1.106 119.645 120.570 0.302 0.000 3.904 341 I HA 0.362 4.539 4.170 0.012 0.000 0.333 341 I C 0.355 176.741 176.117 0.450 0.000 1.361 341 I CA -0.499 61.038 61.300 0.396 0.000 1.116 341 I CB 0.028 38.318 38.000 0.485 0.000 1.028 341 I HN -0.100 nan 8.210 nan 0.000 0.398 342 S N 0.000 115.880 115.700 0.301 0.000 2.498 342 S HA 0.000 4.477 4.470 0.012 0.000 0.327 342 S CA 0.000 58.379 58.200 0.298 0.000 1.107 342 S CB 0.000 63.283 63.200 0.139 0.000 0.593 342 S HN 0.000 nan 8.310 nan 0.000 0.517