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 3h5n_1_D DATA FIRST_RESID 1 DATA SEQUENCE MDYILGRYVK IARYGSGGLV GGGGKEQYVE NLVLWENIIK TAYCFITPSS DATA SEQUENCE YTAALETANI PEKDFSNCFR FLKENFFIIP GEYNNXXXXN RYSRNFLHYQ DATA SEQUENCE SYGANPVLVQ DKLKNAKVVI LGCGGIGNHV SVILATSGIG EIILIDNDQI DATA SEQUENCE ENTNLTRQVL FSEDDVGKNK TEVIKRELLK RNSEISVSEI ALNINDYTDL DATA SEQUENCE HKVPEADIWV VSADHPFNLI NWVNKYCVRA NQPYINAGYV NDIAVFGPLY DATA SEQUENCE VPGKTGCYEC QXXXXXXXXX XXENIDHKIK LINSRFKPAT FAPVNNVAAA DATA SEQUENCE LCAADVIKFI GKYSEPLSLN KRIGIWSDEI KIHSQNMGRS PVCSVCG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.228 176.300 -0.120 0.000 1.140 1 M CA 0.000 55.240 55.300 -0.100 0.000 0.988 1 M CB 0.000 32.476 32.600 -0.206 0.000 1.302 2 D N 2.589 122.902 120.400 -0.146 0.000 2.341 2 D HA 0.485 5.124 4.640 -0.001 0.000 0.245 2 D C -1.559 174.578 176.300 -0.272 0.000 1.106 2 D CA 0.866 54.840 54.000 -0.045 0.000 0.905 2 D CB 0.590 41.393 40.800 0.004 0.000 1.202 2 D HN 0.381 nan 8.370 nan 0.000 0.426 3 Y N 0.138 120.590 120.300 0.253 0.000 2.570 3 Y HA 0.593 5.142 4.550 -0.001 0.000 0.345 3 Y C -0.117 175.915 175.900 0.221 0.000 1.014 3 Y CA -1.024 57.155 58.100 0.131 0.000 1.063 3 Y CB 1.884 40.321 38.460 -0.038 0.000 1.272 3 Y HN 0.182 nan 8.280 nan 0.000 0.477 4 I N 1.998 122.712 120.570 0.240 0.000 2.769 4 I HA 0.382 4.551 4.170 -0.001 0.000 0.298 4 I C -1.674 174.513 176.117 0.117 0.000 1.128 4 I CA -1.191 60.240 61.300 0.219 0.000 1.031 4 I CB 1.624 39.715 38.000 0.151 0.000 1.235 4 I HN 0.564 nan 8.210 nan 0.000 0.423 5 L N 6.409 127.709 121.223 0.129 0.000 2.410 5 L HA 0.442 4.782 4.340 -0.001 0.000 0.273 5 L C 0.576 177.395 176.870 -0.085 0.000 1.144 5 L CA 0.506 55.360 54.840 0.024 0.000 0.863 5 L CB 0.760 42.851 42.059 0.053 0.000 1.140 5 L HN 0.662 nan 8.230 nan 0.000 0.463 6 G N 4.578 113.230 108.800 -0.247 0.000 2.398 6 G HA2 0.098 4.058 3.960 -0.001 0.000 0.246 6 G HA3 0.098 4.058 3.960 -0.001 0.000 0.246 6 G C 0.668 175.183 174.900 -0.642 0.000 1.289 6 G CA -0.463 44.243 45.100 -0.656 0.000 0.869 6 G HN 0.833 nan 8.290 nan 0.000 0.543 7 R N 1.117 121.386 120.500 -0.385 0.000 2.285 7 R HA -0.088 4.252 4.340 -0.001 0.000 0.213 7 R C 1.213 177.435 176.300 -0.130 0.000 1.068 7 R CA 1.088 57.090 56.100 -0.164 0.000 1.004 7 R CB -0.112 30.184 30.300 -0.006 0.000 0.873 7 R HN 0.913 nan 8.270 nan 0.000 0.467 8 Y N -1.783 118.541 120.300 0.040 0.000 2.490 8 Y HA 0.233 4.782 4.550 -0.001 0.000 0.281 8 Y C 0.438 176.324 175.900 -0.023 0.000 1.174 8 Y CA -0.620 57.495 58.100 0.026 0.000 1.295 8 Y CB -0.181 38.309 38.460 0.051 0.000 1.062 8 Y HN -0.323 nan 8.280 nan 0.000 0.522 9 V N 3.089 122.864 119.914 -0.231 0.000 2.408 9 V HA 0.190 4.310 4.120 -0.001 0.000 0.267 9 V C 0.135 176.141 176.094 -0.147 0.000 1.047 9 V CA -0.784 61.364 62.300 -0.254 0.000 0.937 9 V CB 0.841 32.445 31.823 -0.366 0.000 0.999 9 V HN 0.236 nan 8.190 nan 0.000 0.472 10 K N 4.330 124.663 120.400 -0.113 0.000 2.221 10 K HA 0.746 5.066 4.320 -0.001 0.000 0.243 10 K C -1.206 175.383 176.600 -0.018 0.000 0.968 10 K CA -0.912 55.351 56.287 -0.039 0.000 0.846 10 K CB 2.440 34.940 32.500 0.001 0.000 1.141 10 K HN 0.482 nan 8.250 nan 0.000 0.434 11 I N 1.326 121.927 120.570 0.051 0.000 2.533 11 I HA 0.398 4.568 4.170 -0.001 0.000 0.290 11 I C -1.176 175.083 176.117 0.237 0.000 1.056 11 I CA -0.554 60.837 61.300 0.152 0.000 1.057 11 I CB 2.132 40.179 38.000 0.079 0.000 1.240 11 I HN 0.633 nan 8.210 nan 0.000 0.423 12 A N 5.046 128.077 122.820 0.352 0.000 2.427 12 A HA 0.745 5.064 4.320 -0.001 0.000 0.298 12 A C -0.794 176.952 177.584 0.271 0.000 1.036 12 A CA -0.692 51.514 52.037 0.280 0.000 0.701 12 A CB 1.507 20.590 19.000 0.138 0.000 1.250 12 A HN 0.681 nan 8.150 nan 0.000 0.412 13 R N 1.285 121.901 120.500 0.194 0.000 2.449 13 R HA 0.429 4.769 4.340 -0.001 0.000 0.296 13 R C -1.414 174.854 176.300 -0.054 0.000 1.047 13 R CA 0.652 56.654 56.100 -0.165 0.000 1.018 13 R CB -0.268 30.040 30.300 0.012 0.000 0.962 13 R HN 0.776 nan 8.270 nan 0.000 0.428 14 Y N 4.442 124.548 120.300 -0.323 0.000 2.436 14 Y HA 0.415 4.964 4.550 -0.002 0.000 0.327 14 Y C 0.490 176.348 175.900 -0.071 0.000 1.138 14 Y CA 0.311 58.320 58.100 -0.152 0.000 1.042 14 Y CB 1.368 39.763 38.460 -0.107 0.000 1.302 14 Y HN 0.910 nan 8.280 nan 0.000 0.439 15 G N 2.696 111.045 108.800 -0.751 0.000 2.634 15 G HA2 -0.397 3.563 3.960 -0.001 0.000 0.309 15 G HA3 -0.397 3.563 3.960 -0.001 0.000 0.309 15 G C 1.100 175.887 174.900 -0.188 0.000 1.265 15 G CA 1.108 45.928 45.100 -0.467 0.000 0.998 15 G HN 1.675 nan 8.290 nan 0.000 0.551 16 S N 0.170 115.831 115.700 -0.064 0.000 2.522 16 S HA 0.422 4.892 4.470 -0.001 0.000 0.227 16 S C 1.520 176.031 174.600 -0.148 0.000 0.986 16 S CA 1.365 59.512 58.200 -0.088 0.000 0.929 16 S CB 0.163 63.328 63.200 -0.057 0.000 0.769 16 S HN 2.054 nan 8.310 nan 0.000 0.529 17 G N 0.071 108.741 108.800 -0.217 0.000 3.341 17 G HA2 0.667 4.627 3.960 -0.001 0.000 0.186 17 G HA3 0.667 4.627 3.960 -0.001 0.000 0.186 17 G C -0.064 174.304 174.900 -0.887 0.000 1.430 17 G CA -0.044 44.808 45.100 -0.414 0.000 0.961 17 G HN 0.914 nan 8.290 nan 0.000 0.767 18 G N -1.257 106.909 108.800 -1.057 0.000 2.550 18 G HA2 0.527 4.487 3.960 -0.001 0.000 0.293 18 G HA3 0.527 4.487 3.960 -0.001 0.000 0.293 18 G C -1.774 172.990 174.900 -0.227 0.000 1.402 18 G CA -0.814 43.587 45.100 -1.165 0.000 0.784 18 G HN 0.553 nan 8.290 nan 0.000 0.482 19 L N -0.049 121.253 121.223 0.132 0.000 2.322 19 L HA 0.736 5.075 4.340 -0.001 0.000 0.279 19 L C -0.362 176.747 176.870 0.399 0.000 1.036 19 L CA -1.156 53.846 54.840 0.270 0.000 0.807 19 L CB 1.886 44.010 42.059 0.108 0.000 1.226 19 L HN 0.229 nan 8.230 nan 0.000 0.433 20 V N 1.526 121.643 119.914 0.338 0.000 2.444 20 V HA 0.860 4.979 4.120 -0.001 0.000 0.294 20 V C 0.386 176.413 176.094 -0.111 0.000 1.022 20 V CA -0.269 62.140 62.300 0.182 0.000 0.850 20 V CB 0.995 33.054 31.823 0.393 0.000 0.992 20 V HN 1.044 nan 8.190 nan 0.000 0.426 21 G N 3.489 112.062 108.800 -0.379 0.000 2.756 21 G HA2 0.392 4.352 3.960 -0.001 0.000 0.678 21 G HA3 0.392 4.352 3.960 -0.001 0.000 0.678 21 G C -0.165 174.691 174.900 -0.074 0.000 1.349 21 G CA -0.235 44.592 45.100 -0.456 0.000 0.847 21 G HN 1.537 nan 8.290 nan 0.000 0.548 22 G N -1.341 107.469 108.800 0.016 0.000 2.612 22 G HA2 0.996 4.955 3.960 -0.001 0.000 0.298 22 G HA3 0.996 4.955 3.960 -0.001 0.000 0.298 22 G C 0.713 175.660 174.900 0.079 0.000 1.336 22 G CA 1.291 46.421 45.100 0.050 0.000 0.953 22 G HN 2.769 nan 8.290 nan 0.000 0.482 23 G N 0.011 108.848 108.800 0.062 0.000 2.499 23 G HA2 0.233 4.192 3.960 -0.001 0.000 0.232 23 G HA3 0.233 4.192 3.960 -0.001 0.000 0.232 23 G C 1.369 176.310 174.900 0.069 0.000 1.251 23 G CA 0.597 45.735 45.100 0.065 0.000 0.917 23 G HN 1.919 nan 8.290 nan 0.000 0.580 24 G N -0.325 108.516 108.800 0.068 0.000 2.462 24 G HA2 -0.010 3.950 3.960 -0.001 0.000 0.220 24 G HA3 -0.010 3.950 3.960 -0.001 0.000 0.220 24 G C 1.336 176.275 174.900 0.065 0.000 1.121 24 G CA 1.648 46.789 45.100 0.067 0.000 0.758 24 G HN 0.719 nan 8.290 nan 0.000 0.559 25 K N 0.439 120.887 120.400 0.080 0.000 2.397 25 K HA 0.133 4.452 4.320 -0.001 0.000 0.202 25 K C 0.484 177.233 176.600 0.249 0.000 1.022 25 K CA -0.309 56.043 56.287 0.109 0.000 1.141 25 K CB 0.460 33.005 32.500 0.074 0.000 0.857 25 K HN 0.414 nan 8.250 nan 0.000 0.514 26 E N 2.173 122.488 120.200 0.191 0.000 2.465 26 E HA -0.090 4.259 4.350 -0.001 0.000 0.260 26 E C -0.558 176.182 176.600 0.233 0.000 0.980 26 E CA 0.401 56.918 56.400 0.196 0.000 0.927 26 E CB 0.558 30.315 29.700 0.095 0.000 0.934 26 E HN 0.008 nan 8.360 nan 0.000 0.459 27 Q N 3.321 123.319 119.800 0.329 0.000 2.312 27 Q HA 0.161 4.500 4.340 -0.001 0.000 0.263 27 Q C -1.179 175.051 176.000 0.384 0.000 0.995 27 Q CA -0.733 55.297 55.803 0.379 0.000 0.853 27 Q CB 1.574 30.657 28.738 0.574 0.000 1.300 27 Q HN 0.559 nan 8.270 nan 0.000 0.448 28 Y N 2.320 122.725 120.300 0.175 0.000 2.385 28 Y HA 0.302 4.851 4.550 -0.001 0.000 0.341 28 Y C -0.822 175.149 175.900 0.119 0.000 0.965 28 Y CA -0.981 57.193 58.100 0.123 0.000 1.180 28 Y CB 0.727 39.244 38.460 0.094 0.000 1.139 28 Y HN 0.271 nan 8.280 nan 0.000 0.502 29 V N 7.256 127.076 119.914 -0.158 0.000 2.353 29 V HA 0.282 4.401 4.120 -0.001 0.000 0.264 29 V C 1.004 176.730 176.094 -0.613 0.000 1.049 29 V CA 0.609 62.741 62.300 -0.280 0.000 0.896 29 V CB 0.072 31.866 31.823 -0.048 0.000 1.025 29 V HN 0.949 nan 8.190 nan 0.000 0.475 30 E N 3.856 123.633 120.200 -0.706 0.000 2.106 30 E HA -0.148 4.202 4.350 -0.001 0.000 0.192 30 E C 1.173 177.593 176.600 -0.300 0.000 0.984 30 E CA 0.935 56.946 56.400 -0.650 0.000 0.806 30 E CB -0.130 29.325 29.700 -0.407 0.000 0.750 30 E HN 0.701 nan 8.360 nan 0.000 0.458 31 N N 0.786 119.369 118.700 -0.195 0.000 2.420 31 N HA 0.096 4.835 4.740 -0.001 0.000 0.262 31 N C 0.894 176.386 175.510 -0.030 0.000 1.144 31 N CA -0.123 52.871 53.050 -0.093 0.000 0.952 31 N CB 1.199 39.647 38.487 -0.066 0.000 1.081 31 N HN 0.237 nan 8.380 nan 0.000 0.480 32 L N 6.652 127.870 121.223 -0.007 0.000 2.046 32 L HA -0.125 4.215 4.340 -0.001 0.000 0.208 32 L C 2.433 179.404 176.870 0.169 0.000 1.077 32 L CA 1.848 56.742 54.840 0.090 0.000 0.747 32 L CB -0.783 41.307 42.059 0.052 0.000 0.896 32 L HN 0.557 nan 8.230 nan 0.000 0.432 33 V N -0.858 119.105 119.914 0.080 0.000 2.343 33 V HA -0.243 3.877 4.120 -0.001 0.000 0.247 33 V C 2.484 178.606 176.094 0.047 0.000 1.051 33 V CA 2.561 64.897 62.300 0.060 0.000 1.036 33 V CB -0.891 30.949 31.823 0.027 0.000 0.654 33 V HN 0.505 nan 8.190 nan 0.000 0.451 34 L N -1.152 120.090 121.223 0.032 0.000 2.046 34 L HA -0.127 4.212 4.340 -0.001 0.000 0.208 34 L C 2.267 179.137 176.870 -0.001 0.000 1.077 34 L CA 2.606 57.438 54.840 -0.013 0.000 0.747 34 L CB -0.893 41.130 42.059 -0.060 0.000 0.896 34 L HN 0.691 nan 8.230 nan 0.000 0.432 35 W N 1.001 122.219 121.300 -0.137 0.000 2.358 35 W HA -0.194 4.466 4.660 -0.000 0.000 0.303 35 W C 2.344 178.824 176.519 -0.064 0.000 1.208 35 W CA 2.168 59.441 57.345 -0.118 0.000 1.274 35 W CB -0.161 29.248 29.460 -0.085 0.000 1.138 35 W HN 0.274 nan 8.180 nan 0.000 0.515 36 E N -0.205 119.982 120.200 -0.022 0.000 2.110 36 E HA -0.248 4.102 4.350 -0.001 0.000 0.193 36 E C 1.902 178.386 176.600 -0.193 0.000 0.988 36 E CA 1.380 57.656 56.400 -0.206 0.000 0.804 36 E CB -0.384 29.303 29.700 -0.022 0.000 0.745 36 E HN 0.248 nan 8.360 nan 0.000 0.458 37 N N 0.675 119.315 118.700 -0.100 0.000 2.188 37 N HA -0.087 4.652 4.740 -0.001 0.000 0.184 37 N C 1.821 177.286 175.510 -0.075 0.000 1.018 37 N CA 0.761 53.775 53.050 -0.060 0.000 0.858 37 N CB -0.092 38.386 38.487 -0.016 0.000 0.989 37 N HN 0.165 nan 8.380 nan 0.000 0.426 38 I N 0.896 121.385 120.570 -0.134 0.000 2.208 38 I HA -0.249 3.920 4.170 -0.001 0.000 0.245 38 I C 1.966 178.015 176.117 -0.113 0.000 1.097 38 I CA 0.880 62.113 61.300 -0.112 0.000 1.363 38 I CB -0.196 37.706 38.000 -0.163 0.000 1.051 38 I HN 0.066 nan 8.210 nan 0.000 0.413 39 I N 0.630 121.035 120.570 -0.275 0.000 2.127 39 I HA -0.330 3.839 4.170 -0.001 0.000 0.241 39 I C 2.519 178.583 176.117 -0.089 0.000 1.075 39 I CA 1.615 62.759 61.300 -0.259 0.000 1.334 39 I CB -0.467 37.237 38.000 -0.493 0.000 1.040 39 I HN 0.172 nan 8.210 nan 0.000 0.405 40 K N 0.175 120.522 120.400 -0.088 0.000 2.063 40 K HA -0.159 4.160 4.320 -0.001 0.000 0.208 40 K C 2.106 178.787 176.600 0.136 0.000 1.048 40 K CA 1.993 58.279 56.287 -0.000 0.000 0.928 40 K CB -0.380 32.114 32.500 -0.010 0.000 0.713 40 K HN 0.371 nan 8.250 nan 0.000 0.442 41 T N 1.105 115.743 114.554 0.140 0.000 2.701 41 T HA -0.134 4.216 4.350 -0.001 0.000 0.263 41 T C 2.067 176.963 174.700 0.326 0.000 1.040 41 T CA 1.388 63.631 62.100 0.238 0.000 1.147 41 T CB -0.325 68.586 68.868 0.073 0.000 0.865 41 T HN 0.327 nan 8.240 nan 0.000 0.426 42 A N 0.629 123.592 122.820 0.238 0.000 1.940 42 A HA -0.160 4.159 4.320 -0.001 0.000 0.219 42 A C 2.090 179.828 177.584 0.256 0.000 1.176 42 A CA 1.672 53.863 52.037 0.256 0.000 0.631 42 A CB -1.171 17.902 19.000 0.121 0.000 0.814 42 A HN 0.573 nan 8.150 nan 0.000 0.446 43 Y N 0.222 120.559 120.300 0.062 0.000 2.241 43 Y HA -0.295 4.255 4.550 -0.001 0.000 0.286 43 Y C 2.447 178.348 175.900 0.002 0.000 1.166 43 Y CA 1.432 59.544 58.100 0.019 0.000 1.203 43 Y CB -0.592 37.859 38.460 -0.016 0.000 0.977 43 Y HN 0.416 nan 8.280 nan 0.000 0.529 44 C N -0.751 118.568 119.300 0.031 0.000 2.456 44 C HA -0.043 4.416 4.460 -0.001 0.000 0.279 44 C C 1.804 176.542 174.990 -0.420 0.000 1.427 44 C CA 0.498 59.369 59.018 -0.244 0.000 1.778 44 C CB -1.857 25.682 27.740 -0.336 0.000 1.842 44 C HN 0.462 nan 8.230 nan 0.000 0.531 45 F N -0.498 119.481 119.950 0.049 0.000 2.661 45 F HA 0.350 4.876 4.527 -0.001 0.000 0.306 45 F C 1.715 177.518 175.800 0.006 0.000 1.094 45 F CA -0.258 57.781 58.000 0.064 0.000 1.254 45 F CB -0.568 38.501 39.000 0.116 0.000 1.040 45 F HN 0.102 nan 8.300 nan 0.000 0.562 46 I N 0.032 120.634 120.570 0.054 0.000 2.163 46 I HA -0.200 3.970 4.170 -0.001 0.000 0.243 46 I C 1.285 177.404 176.117 0.003 0.000 1.085 46 I CA 1.349 62.642 61.300 -0.010 0.000 1.347 46 I CB -0.452 37.471 38.000 -0.128 0.000 1.044 46 I HN 0.105 nan 8.210 nan 0.000 0.408 47 T N -0.897 113.641 114.554 -0.026 0.000 2.875 47 T HA 0.394 4.743 4.350 -0.001 0.000 0.284 47 T C -2.501 172.236 174.700 0.061 0.000 0.995 47 T CA -2.221 59.882 62.100 0.005 0.000 1.060 47 T CB 1.242 70.091 68.868 -0.032 0.000 0.967 47 T HN -0.188 nan 8.240 nan 0.000 0.476 48 P HA 0.278 nan 4.420 nan 0.000 0.264 48 P C -0.549 176.839 177.300 0.147 0.000 1.183 48 P CA 0.033 63.231 63.100 0.164 0.000 0.763 48 P CB 0.542 32.308 31.700 0.110 0.000 0.807 49 S N 1.405 117.265 115.700 0.268 0.000 2.550 49 S HA 0.563 5.033 4.470 -0.001 0.000 0.270 49 S C -0.492 174.342 174.600 0.390 0.000 1.145 49 S CA -0.593 57.715 58.200 0.181 0.000 0.852 49 S CB 0.765 63.909 63.200 -0.093 0.000 1.119 49 S HN 0.407 nan 8.310 nan 0.000 0.465 50 S N 2.904 118.764 115.700 0.267 0.000 2.614 50 S HA 0.299 4.768 4.470 -0.001 0.000 0.265 50 S C 0.854 175.715 174.600 0.435 0.000 1.303 50 S CA -0.333 58.082 58.200 0.358 0.000 1.000 50 S CB 0.162 63.486 63.200 0.205 0.000 0.935 50 S HN 0.902 nan 8.310 nan 0.000 0.551 51 Y N 1.750 122.243 120.300 0.323 0.000 2.128 51 Y HA -0.208 4.341 4.550 -0.001 0.000 0.284 51 Y C 2.873 178.812 175.900 0.064 0.000 1.154 51 Y CA 2.650 60.846 58.100 0.161 0.000 1.149 51 Y CB -1.068 37.284 38.460 -0.179 0.000 0.976 51 Y HN 0.937 nan 8.280 nan 0.000 0.505 52 T N -1.520 113.175 114.554 0.234 0.000 2.746 52 T HA -0.188 4.161 4.350 -0.001 0.000 0.267 52 T C 2.042 176.678 174.700 -0.106 0.000 1.039 52 T CA 1.317 63.450 62.100 0.055 0.000 1.142 52 T CB -1.058 67.862 68.868 0.086 0.000 0.866 52 T HN 0.392 nan 8.240 nan 0.000 0.444 53 A N 1.795 124.584 122.820 -0.052 0.000 1.933 53 A HA 0.382 4.702 4.320 -0.001 0.000 0.218 53 A C 2.795 180.258 177.584 -0.201 0.000 1.175 53 A CA 1.796 53.774 52.037 -0.099 0.000 0.628 53 A CB -1.312 17.662 19.000 -0.043 0.000 0.814 53 A HN 0.781 nan 8.150 nan 0.000 0.444 54 A N -0.561 122.111 122.820 -0.248 0.000 1.929 54 A HA 0.069 4.388 4.320 -0.001 0.000 0.216 54 A C 2.071 179.278 177.584 -0.627 0.000 1.176 54 A CA 1.482 53.298 52.037 -0.367 0.000 0.628 54 A CB -0.571 18.147 19.000 -0.470 0.000 0.816 54 A HN 0.671 nan 8.150 nan 0.000 0.444 55 L N 0.278 120.864 121.223 -1.061 0.000 2.013 55 L HA -0.211 4.128 4.340 -0.001 0.000 0.212 55 L C 2.175 178.625 176.870 -0.701 0.000 1.073 55 L CA 2.747 56.694 54.840 -1.489 0.000 0.753 55 L CB -0.664 40.741 42.059 -1.091 0.000 0.890 55 L HN 0.587 nan 8.230 nan 0.000 0.432 56 E N -1.419 118.528 120.200 -0.421 0.000 2.051 56 E HA -0.211 4.139 4.350 -0.001 0.000 0.192 56 E C 1.891 178.366 176.600 -0.209 0.000 0.991 56 E CA 1.826 58.077 56.400 -0.250 0.000 0.799 56 E CB -0.067 29.531 29.700 -0.170 0.000 0.748 56 E HN 0.613 nan 8.360 nan 0.000 0.449 57 T N 0.456 114.883 114.554 -0.212 0.000 2.777 57 T HA -0.113 4.236 4.350 -0.001 0.000 0.266 57 T C 1.871 176.513 174.700 -0.097 0.000 1.040 57 T CA 1.171 63.190 62.100 -0.135 0.000 1.141 57 T CB -0.240 68.548 68.868 -0.134 0.000 0.868 57 T HN 0.273 nan 8.240 nan 0.000 0.444 58 A N 1.362 124.104 122.820 -0.131 0.000 1.969 58 A HA -0.030 4.289 4.320 -0.001 0.000 0.218 58 A C 1.171 178.730 177.584 -0.042 0.000 1.169 58 A CA 1.049 53.070 52.037 -0.027 0.000 0.635 58 A CB -0.818 18.238 19.000 0.094 0.000 0.810 58 A HN 0.700 nan 8.150 nan 0.000 0.445 59 N N -0.471 118.167 118.700 -0.104 0.000 2.688 59 N HA -0.163 4.576 4.740 -0.001 0.000 0.258 59 N C -0.404 175.084 175.510 -0.038 0.000 1.016 59 N CA 0.642 53.646 53.050 -0.078 0.000 0.747 59 N CB -1.031 37.421 38.487 -0.059 0.000 0.895 59 N HN 0.746 nan 8.380 nan 0.000 0.543 60 I N -3.050 117.507 120.570 -0.023 0.000 3.042 60 I HA 0.688 4.857 4.170 -0.001 0.000 0.310 60 I C -2.460 173.670 176.117 0.022 0.000 1.117 60 I CA -2.371 58.941 61.300 0.019 0.000 1.003 60 I CB 1.626 39.665 38.000 0.065 0.000 1.228 60 I HN -0.199 nan 8.210 nan 0.000 0.443 61 P HA 0.132 nan 4.420 nan 0.000 0.264 61 P C 0.833 178.181 177.300 0.080 0.000 1.183 61 P CA 0.565 63.689 63.100 0.040 0.000 0.763 61 P CB 0.648 32.372 31.700 0.041 0.000 0.807 62 E N 2.911 123.149 120.200 0.064 0.000 2.130 62 E HA -0.281 4.068 4.350 -0.001 0.000 0.196 62 E C 2.141 178.851 176.600 0.184 0.000 0.998 62 E CA 2.568 59.037 56.400 0.115 0.000 0.806 62 E CB -1.495 28.254 29.700 0.082 0.000 0.738 62 E HN 0.550 nan 8.360 nan 0.000 0.459 63 K N -0.031 120.445 120.400 0.126 0.000 2.097 63 K HA -0.007 4.312 4.320 -0.001 0.000 0.205 63 K C 2.314 178.988 176.600 0.124 0.000 1.050 63 K CA 2.003 58.360 56.287 0.117 0.000 0.938 63 K CB -1.673 30.872 32.500 0.076 0.000 0.718 63 K HN 0.759 nan 8.250 nan 0.000 0.442 64 D N -0.390 120.080 120.400 0.118 0.000 2.117 64 D HA -0.049 4.590 4.640 -0.001 0.000 0.198 64 D C 1.859 178.246 176.300 0.144 0.000 0.982 64 D CA 1.316 55.379 54.000 0.104 0.000 0.828 64 D CB -0.429 40.422 40.800 0.084 0.000 0.967 64 D HN 0.516 nan 8.370 nan 0.000 0.464 65 F N 0.974 120.950 119.950 0.043 0.000 2.134 65 F HA -0.067 4.459 4.527 -0.001 0.000 0.299 65 F C 2.846 178.725 175.800 0.131 0.000 1.097 65 F CA 2.061 60.087 58.000 0.044 0.000 1.264 65 F CB -0.229 38.741 39.000 -0.051 0.000 1.001 65 F HN 0.161 nan 8.300 nan 0.000 0.479 66 S N 0.365 116.241 115.700 0.294 0.000 2.370 66 S HA -0.232 4.237 4.470 -0.001 0.000 0.226 66 S C 1.997 176.705 174.600 0.180 0.000 1.033 66 S CA 1.810 60.194 58.200 0.307 0.000 1.011 66 S CB -0.581 62.799 63.200 0.299 0.000 0.852 66 S HN 0.500 nan 8.310 nan 0.000 0.457 67 N N 0.978 119.749 118.700 0.118 0.000 2.069 67 N HA -0.075 4.665 4.740 -0.001 0.000 0.191 67 N C 1.943 177.493 175.510 0.067 0.000 1.031 67 N CA 1.703 54.801 53.050 0.079 0.000 0.852 67 N CB -1.173 37.342 38.487 0.048 0.000 1.018 67 N HN 0.495 nan 8.380 nan 0.000 0.423 68 C N -0.143 119.164 119.300 0.012 0.000 2.466 68 C HA 0.009 4.468 4.460 -0.001 0.000 0.278 68 C C 2.506 177.498 174.990 0.003 0.000 1.288 68 C CA -0.263 58.751 59.018 -0.007 0.000 1.722 68 C CB -1.403 26.295 27.740 -0.069 0.000 2.017 68 C HN 0.386 nan 8.230 nan 0.000 0.488 69 F N 1.924 121.695 119.950 -0.298 0.000 2.095 69 F HA -0.165 4.362 4.527 -0.001 0.000 0.298 69 F C 2.671 178.365 175.800 -0.176 0.000 1.104 69 F CA 1.677 59.486 58.000 -0.319 0.000 1.232 69 F CB -0.395 38.390 39.000 -0.358 0.000 0.987 69 F HN 0.088 nan 8.300 nan 0.000 0.475 70 R N -0.791 119.748 120.500 0.064 0.000 2.083 70 R HA -0.225 4.115 4.340 -0.001 0.000 0.237 70 R C 2.317 178.547 176.300 -0.117 0.000 1.137 70 R CA 2.023 58.106 56.100 -0.027 0.000 0.951 70 R CB -1.041 29.299 30.300 0.066 0.000 0.851 70 R HN 0.447 nan 8.270 nan 0.000 0.434 71 F N 1.501 121.352 119.950 -0.165 0.000 2.102 71 F HA -0.184 4.342 4.527 -0.001 0.000 0.298 71 F C 1.940 177.602 175.800 -0.230 0.000 1.105 71 F CA 1.459 59.363 58.000 -0.161 0.000 1.239 71 F CB -0.293 38.666 39.000 -0.067 0.000 0.991 71 F HN -0.096 nan 8.300 nan 0.000 0.474 72 L N 0.339 121.483 121.223 -0.131 0.000 2.046 72 L HA -0.236 4.104 4.340 -0.001 0.000 0.208 72 L C 2.609 179.190 176.870 -0.482 0.000 1.077 72 L CA 1.870 56.567 54.840 -0.238 0.000 0.747 72 L CB -0.743 41.242 42.059 -0.123 0.000 0.896 72 L HN 0.167 nan 8.230 nan 0.000 0.432 73 K N 0.393 120.431 120.400 -0.602 0.000 2.025 73 K HA -0.188 4.132 4.320 -0.001 0.000 0.207 73 K C 1.973 178.257 176.600 -0.526 0.000 1.049 73 K CA 1.422 57.359 56.287 -0.584 0.000 0.933 73 K CB 0.044 32.107 32.500 -0.728 0.000 0.714 73 K HN 0.261 nan 8.250 nan 0.000 0.438 74 E N 0.235 120.091 120.200 -0.573 0.000 2.118 74 E HA -0.144 4.205 4.350 -0.001 0.000 0.195 74 E C 1.347 177.255 176.600 -1.154 0.000 0.992 74 E CA 0.982 56.974 56.400 -0.680 0.000 0.804 74 E CB 0.031 29.442 29.700 -0.482 0.000 0.741 74 E HN 0.338 nan 8.360 nan 0.000 0.458 75 N N -0.001 117.978 118.700 -1.203 0.000 2.398 75 N HA -0.020 4.720 4.740 -0.001 0.000 0.188 75 N C -0.455 174.319 175.510 -1.226 0.000 1.122 75 N CA 0.313 52.478 53.050 -1.475 0.000 0.866 75 N CB 0.361 37.606 38.487 -2.070 0.000 0.970 75 N HN 0.075 nan 8.380 nan 0.000 0.462 76 F N -1.386 118.290 119.950 -0.458 0.000 3.057 76 F HA -0.232 4.294 4.527 -0.001 0.000 0.287 76 F C 0.683 176.546 175.800 0.105 0.000 0.834 76 F CA -0.207 57.710 58.000 -0.138 0.000 1.147 76 F CB -2.829 36.138 39.000 -0.056 0.000 1.245 76 F HN -0.004 nan 8.300 nan 0.000 0.509 77 F N 0.241 120.187 119.950 -0.008 0.000 2.234 77 F HA 0.202 4.728 4.527 -0.001 0.000 0.296 77 F C 1.718 177.450 175.800 -0.113 0.000 1.089 77 F CA 0.473 58.448 58.000 -0.042 0.000 1.343 77 F CB -0.346 38.579 39.000 -0.125 0.000 1.040 77 F HN 0.146 nan 8.300 nan 0.000 0.498 78 I N -0.412 120.151 120.570 -0.011 0.000 2.648 78 I HA 0.626 4.796 4.170 -0.001 0.000 0.304 78 I C -0.523 175.579 176.117 -0.025 0.000 1.009 78 I CA -1.206 60.024 61.300 -0.116 0.000 1.114 78 I CB 2.199 39.934 38.000 -0.440 0.000 1.293 78 I HN -0.011 nan 8.210 nan 0.000 0.449 79 I N 0.800 121.420 120.570 0.083 0.000 2.969 79 I HA 0.684 4.853 4.170 -0.001 0.000 0.307 79 I C -2.820 173.343 176.117 0.077 0.000 1.149 79 I CA -2.775 58.617 61.300 0.153 0.000 1.008 79 I CB 1.863 40.010 38.000 0.245 0.000 1.232 79 I HN 0.269 nan 8.210 nan 0.000 0.435 80 P HA 0.008 nan 4.420 nan 0.000 0.261 80 P C 0.981 178.072 177.300 -0.348 0.000 1.173 80 P CA 0.493 63.261 63.100 -0.553 0.000 0.760 80 P CB 0.706 31.771 31.700 -1.058 0.000 0.783 81 G N 3.332 111.981 108.800 -0.252 0.000 2.462 81 G HA2 -0.263 3.696 3.960 -0.001 0.000 0.220 81 G HA3 -0.263 3.696 3.960 -0.001 0.000 0.220 81 G C 1.064 175.945 174.900 -0.032 0.000 1.121 81 G CA 0.552 45.611 45.100 -0.069 0.000 0.758 81 G HN 0.443 nan 8.290 nan 0.000 0.559 82 E N 0.070 120.210 120.200 -0.100 0.000 2.204 82 E HA -0.077 4.272 4.350 -0.001 0.000 0.195 82 E C 1.730 178.451 176.600 0.201 0.000 0.990 82 E CA 0.587 56.998 56.400 0.018 0.000 0.821 82 E CB -0.305 29.386 29.700 -0.015 0.000 0.750 82 E HN 0.562 nan 8.360 nan 0.000 0.477 83 Y N 0.109 120.405 120.300 -0.006 0.000 2.546 83 Y HA 0.153 4.702 4.550 -0.001 0.000 0.287 83 Y C 0.720 176.641 175.900 0.033 0.000 1.158 83 Y CA -0.450 57.643 58.100 -0.012 0.000 1.307 83 Y CB -0.939 37.514 38.460 -0.012 0.000 1.036 83 Y HN -0.017 nan 8.280 nan 0.000 0.532 84 N N 1.040 119.867 118.700 0.212 0.000 2.509 84 N HA 0.431 5.171 4.740 -0.001 0.000 0.287 84 N C -0.137 175.481 175.510 0.180 0.000 1.121 84 N CA 0.519 53.681 53.050 0.187 0.000 0.977 84 N CB 0.522 39.094 38.487 0.141 0.000 1.167 84 N HN 0.326 nan 8.380 nan 0.000 0.476 91 R N 2.038 122.304 120.500 -0.391 0.000 2.152 91 R HA -0.055 4.285 4.340 -0.001 0.000 0.232 91 R C 0.239 176.225 176.300 -0.524 0.000 1.117 91 R CA 1.451 57.254 56.100 -0.495 0.000 0.981 91 R CB -0.326 29.587 30.300 -0.644 0.000 0.870 91 R HN 0.457 nan 8.270 nan 0.000 0.451 92 Y N 1.915 122.053 120.300 -0.269 0.000 2.470 92 Y HA 0.165 4.715 4.550 -0.001 0.000 0.284 92 Y C 2.314 177.948 175.900 -0.443 0.000 1.188 92 Y CA 0.001 57.925 58.100 -0.294 0.000 1.269 92 Y CB 0.186 38.509 38.460 -0.228 0.000 1.094 92 Y HN 0.234 nan 8.280 nan 0.000 0.518 93 S N 0.238 115.739 115.700 -0.332 0.000 2.387 93 S HA -0.227 4.243 4.470 -0.001 0.000 0.230 93 S C 2.084 176.663 174.600 -0.036 0.000 1.035 93 S CA 0.980 59.024 58.200 -0.259 0.000 1.014 93 S CB -0.069 63.041 63.200 -0.150 0.000 0.836 93 S HN 0.334 nan 8.310 nan 0.000 0.466 94 R N 1.747 122.229 120.500 -0.029 0.000 2.073 94 R HA 0.108 4.447 4.340 -0.001 0.000 0.229 94 R C 2.189 178.485 176.300 -0.007 0.000 1.120 94 R CA 1.363 57.468 56.100 0.008 0.000 0.967 94 R CB -1.397 28.898 30.300 -0.008 0.000 0.862 94 R HN 0.661 nan 8.270 nan 0.000 0.436 95 N N 0.263 118.942 118.700 -0.036 0.000 2.149 95 N HA -0.122 4.617 4.740 -0.001 0.000 0.188 95 N C 1.825 177.106 175.510 -0.381 0.000 1.019 95 N CA 0.916 53.834 53.050 -0.219 0.000 0.857 95 N CB -0.225 38.208 38.487 -0.089 0.000 0.997 95 N HN 0.156 nan 8.380 nan 0.000 0.426 96 F N 1.410 121.213 119.950 -0.246 0.000 2.120 96 F HA -0.211 4.316 4.527 -0.001 0.000 0.300 96 F C 2.176 177.917 175.800 -0.098 0.000 1.095 96 F CA 0.525 58.465 58.000 -0.100 0.000 1.249 96 F CB -0.159 38.877 39.000 0.061 0.000 0.995 96 F HN 0.035 nan 8.300 nan 0.000 0.480 97 L N -0.794 120.522 121.223 0.154 0.000 2.046 97 L HA -0.282 4.057 4.340 -0.001 0.000 0.208 97 L C 2.398 179.213 176.870 -0.093 0.000 1.077 97 L CA 1.518 56.449 54.840 0.153 0.000 0.747 97 L CB -0.977 41.217 42.059 0.224 0.000 0.896 97 L HN 0.197 nan 8.230 nan 0.000 0.432 98 H N -0.208 118.721 119.070 -0.235 0.000 2.265 98 H HA -0.250 4.305 4.556 -0.001 0.000 0.295 98 H C 2.141 177.354 175.328 -0.192 0.000 1.084 98 H CA 2.320 58.216 56.048 -0.254 0.000 1.261 98 H CB -0.294 29.278 29.762 -0.316 0.000 1.360 98 H HN 0.213 nan 8.280 nan 0.000 0.487 99 Y N 0.729 120.841 120.300 -0.313 0.000 2.181 99 Y HA -0.184 4.365 4.550 -0.001 0.000 0.288 99 Y C 2.842 178.525 175.900 -0.362 0.000 1.146 99 Y CA 1.269 59.033 58.100 -0.560 0.000 1.164 99 Y CB -1.010 37.086 38.460 -0.608 0.000 0.982 99 Y HN 0.375 nan 8.280 nan 0.000 0.515 100 Q N -0.037 119.696 119.800 -0.112 0.000 2.077 100 Q HA -0.210 4.130 4.340 -0.001 0.000 0.206 100 Q C 2.416 178.338 176.000 -0.130 0.000 0.989 100 Q CA 2.341 58.127 55.803 -0.029 0.000 0.853 100 Q CB -0.409 28.463 28.738 0.223 0.000 0.907 100 Q HN 0.600 nan 8.270 nan 0.000 0.418 101 S N -0.800 114.603 115.700 -0.495 0.000 2.507 101 S HA -0.121 4.348 4.470 -0.001 0.000 0.235 101 S C 1.196 175.544 174.600 -0.421 0.000 0.988 101 S CA 0.659 58.474 58.200 -0.642 0.000 0.944 101 S CB -0.187 62.367 63.200 -1.075 0.000 0.762 101 S HN 0.375 nan 8.310 nan 0.000 0.526 102 Y N 1.555 121.685 120.300 -0.283 0.000 2.457 102 Y HA 0.419 4.968 4.550 -0.001 0.000 0.263 102 Y C 1.798 177.237 175.900 -0.768 0.000 1.164 102 Y CA -0.223 57.720 58.100 -0.261 0.000 1.274 102 Y CB 0.092 38.511 38.460 -0.067 0.000 1.097 102 Y HN 0.406 nan 8.280 nan 0.000 0.523 103 G N 0.161 108.389 108.800 -0.954 0.000 2.137 103 G HA2 -0.148 3.811 3.960 -0.001 0.000 0.237 103 G HA3 -0.148 3.811 3.960 -0.001 0.000 0.237 103 G C 0.203 174.788 174.900 -0.525 0.000 1.002 103 G CA 0.026 44.303 45.100 -1.371 0.000 0.702 103 G HN 0.598 nan 8.290 nan 0.000 0.515 104 A N -0.573 122.031 122.820 -0.360 0.000 2.269 104 A HA 0.757 5.076 4.320 -0.001 0.000 0.319 104 A C 0.322 177.508 177.584 -0.664 0.000 1.110 104 A CA -0.263 51.548 52.037 -0.377 0.000 0.847 104 A CB 0.758 19.584 19.000 -0.290 0.000 1.161 104 A HN 0.559 nan 8.150 nan 0.000 0.497 105 N N 0.988 119.150 118.700 -0.897 0.000 2.420 105 N HA 0.265 5.005 4.740 -0.001 0.000 0.249 105 N C -1.844 173.251 175.510 -0.692 0.000 1.033 105 N CA -2.227 50.103 53.050 -1.199 0.000 0.944 105 N CB 1.247 39.134 38.487 -0.999 0.000 1.113 105 N HN 0.214 nan 8.380 nan 0.000 0.502 106 P HA -0.103 nan 4.420 nan 0.000 0.220 106 P C 1.281 178.060 177.300 -0.868 0.000 1.148 106 P CA 0.643 63.297 63.100 -0.744 0.000 0.803 106 P CB 0.503 31.582 31.700 -1.035 0.000 0.782 107 V N -0.091 119.440 119.914 -0.638 0.000 2.427 107 V HA -0.188 3.931 4.120 -0.001 0.000 0.248 107 V C 2.691 178.642 176.094 -0.238 0.000 1.051 107 V CA 1.459 63.564 62.300 -0.324 0.000 1.048 107 V CB -1.139 30.602 31.823 -0.136 0.000 0.666 107 V HN 0.019 nan 8.190 nan 0.000 0.456 108 L N -0.711 120.340 121.223 -0.286 0.000 2.072 108 L HA -0.093 4.247 4.340 -0.001 0.000 0.205 108 L C 2.437 179.143 176.870 -0.274 0.000 1.079 108 L CA 0.895 55.594 54.840 -0.236 0.000 0.752 108 L CB -0.481 41.438 42.059 -0.233 0.000 0.906 108 L HN 0.159 nan 8.230 nan 0.000 0.436 109 V N -0.605 119.069 119.914 -0.400 0.000 2.295 109 V HA -0.324 3.795 4.120 -0.001 0.000 0.246 109 V C 2.478 178.335 176.094 -0.395 0.000 1.049 109 V CA 1.828 63.827 62.300 -0.501 0.000 1.024 109 V CB -0.483 30.752 31.823 -0.981 0.000 0.648 109 V HN 0.421 nan 8.190 nan 0.000 0.447 110 Q N 0.366 119.983 119.800 -0.306 0.000 2.096 110 Q HA -0.244 4.096 4.340 -0.001 0.000 0.204 110 Q C 1.842 177.774 176.000 -0.115 0.000 0.982 110 Q CA 2.324 58.053 55.803 -0.124 0.000 0.850 110 Q CB -0.618 28.198 28.738 0.130 0.000 0.901 110 Q HN 0.738 nan 8.270 nan 0.000 0.422 111 D N -0.726 119.611 120.400 -0.105 0.000 2.144 111 D HA -0.139 4.500 4.640 -0.001 0.000 0.199 111 D C 1.446 177.692 176.300 -0.090 0.000 0.984 111 D CA 1.223 55.178 54.000 -0.075 0.000 0.834 111 D CB 0.138 40.898 40.800 -0.068 0.000 0.955 111 D HN 0.209 nan 8.370 nan 0.000 0.465 112 K N -0.355 119.968 120.400 -0.129 0.000 2.057 112 K HA -0.074 4.245 4.320 -0.001 0.000 0.207 112 K C 2.231 178.768 176.600 -0.105 0.000 1.049 112 K CA 0.799 57.011 56.287 -0.125 0.000 0.931 112 K CB -0.103 32.299 32.500 -0.163 0.000 0.714 112 K HN 0.249 nan 8.250 nan 0.000 0.440 113 L N 1.059 122.211 121.223 -0.119 0.000 2.093 113 L HA -0.153 4.187 4.340 -0.001 0.000 0.208 113 L C 2.592 179.424 176.870 -0.063 0.000 1.085 113 L CA 1.136 55.923 54.840 -0.088 0.000 0.755 113 L CB -0.358 41.635 42.059 -0.111 0.000 0.904 113 L HN 0.146 nan 8.230 nan 0.000 0.435 114 K N 0.185 120.543 120.400 -0.070 0.000 2.211 114 K HA -0.111 4.209 4.320 -0.001 0.000 0.203 114 K C 1.333 177.924 176.600 -0.015 0.000 1.050 114 K CA 0.974 57.240 56.287 -0.035 0.000 0.945 114 K CB 0.099 32.587 32.500 -0.022 0.000 0.732 114 K HN 0.378 nan 8.250 nan 0.000 0.451 115 N N 0.230 118.915 118.700 -0.025 0.000 2.280 115 N HA 0.049 4.789 4.740 -0.001 0.000 0.192 115 N C -0.234 175.271 175.510 -0.008 0.000 1.109 115 N CA 0.001 53.042 53.050 -0.015 0.000 0.855 115 N CB 0.848 39.320 38.487 -0.024 0.000 0.974 115 N HN 0.106 nan 8.380 nan 0.000 0.482 116 A N 0.907 123.723 122.820 -0.007 0.000 2.279 116 A HA 0.436 4.755 4.320 -0.001 0.000 0.303 116 A C 0.166 177.773 177.584 0.038 0.000 1.108 116 A CA -0.297 51.747 52.037 0.012 0.000 0.830 116 A CB 1.152 20.156 19.000 0.006 0.000 1.106 116 A HN 0.041 nan 8.150 nan 0.000 0.493 117 K N 1.061 121.500 120.400 0.065 0.000 2.426 117 K HA 0.586 4.905 4.320 -0.001 0.000 0.254 117 K C -1.938 174.732 176.600 0.117 0.000 0.936 117 K CA -0.377 55.958 56.287 0.081 0.000 0.801 117 K CB 1.771 34.322 32.500 0.085 0.000 1.139 117 K HN 0.441 nan 8.250 nan 0.000 0.424 118 V N 4.201 124.178 119.914 0.105 0.000 2.487 118 V HA 0.307 4.426 4.120 -0.001 0.000 0.298 118 V C -0.317 175.833 176.094 0.093 0.000 1.028 118 V CA -1.003 61.375 62.300 0.130 0.000 0.860 118 V CB 1.776 33.667 31.823 0.115 0.000 0.991 118 V HN 0.501 nan 8.190 nan 0.000 0.427 119 V N 6.034 126.011 119.914 0.105 0.000 2.461 119 V HA 0.359 4.478 4.120 -0.001 0.000 0.275 119 V C 0.021 176.091 176.094 -0.040 0.000 1.047 119 V CA -0.333 61.935 62.300 -0.054 0.000 0.955 119 V CB 1.443 33.059 31.823 -0.344 0.000 0.988 119 V HN 0.570 nan 8.190 nan 0.000 0.471 120 I N 6.623 127.156 120.570 -0.060 0.000 2.307 120 I HA 0.257 4.427 4.170 -0.001 0.000 0.287 120 I C -0.253 175.810 176.117 -0.090 0.000 1.054 120 I CA -0.456 60.823 61.300 -0.035 0.000 1.218 120 I CB 1.029 39.026 38.000 -0.006 0.000 1.398 120 I HN 0.398 nan 8.210 nan 0.000 0.475 121 L N 6.892 128.048 121.223 -0.112 0.000 2.288 121 L HA 0.732 5.071 4.340 -0.001 0.000 0.283 121 L C 0.281 177.107 176.870 -0.075 0.000 1.072 121 L CA 0.268 55.015 54.840 -0.156 0.000 0.862 121 L CB 0.480 42.386 42.059 -0.256 0.000 1.245 121 L HN 0.778 nan 8.230 nan 0.000 0.432 122 G N 3.348 112.118 108.800 -0.049 0.000 3.353 122 G HA2 -0.133 3.826 3.960 -0.001 0.000 0.682 122 G HA3 -0.133 3.826 3.960 -0.001 0.000 0.682 122 G C -0.278 174.634 174.900 0.019 0.000 1.192 122 G CA -0.436 44.660 45.100 -0.007 0.000 1.111 122 G HN 0.641 nan 8.290 nan 0.000 0.493 123 C N 3.350 122.676 119.300 0.045 0.000 2.469 123 C HA 0.670 5.130 4.460 -0.001 0.000 0.298 123 C C 1.809 176.868 174.990 0.114 0.000 1.436 123 C CA 0.221 59.284 59.018 0.074 0.000 1.783 123 C CB -0.870 26.928 27.740 0.097 0.000 2.726 123 C HN 1.131 nan 8.230 nan 0.000 0.541 124 G N 0.579 109.435 108.800 0.093 0.000 3.022 124 G HA2 0.446 4.405 3.960 -0.001 0.000 0.157 124 G HA3 0.446 4.405 3.960 -0.001 0.000 0.157 124 G C 1.341 176.281 174.900 0.066 0.000 1.468 124 G CA 0.628 45.794 45.100 0.109 0.000 1.058 124 G HN 0.365 nan 8.290 nan 0.000 0.581 125 G N 0.030 108.890 108.800 0.100 0.000 2.553 125 G HA2 -0.215 3.745 3.960 -0.001 0.000 0.218 125 G HA3 -0.215 3.745 3.960 -0.001 0.000 0.218 125 G C 1.618 176.589 174.900 0.119 0.000 1.195 125 G CA 1.295 46.455 45.100 0.101 0.000 0.779 125 G HN 0.323 nan 8.290 nan 0.000 0.577 126 I N 1.548 122.196 120.570 0.129 0.000 2.233 126 I HA -0.050 4.119 4.170 -0.001 0.000 0.243 126 I C 3.152 179.322 176.117 0.088 0.000 1.093 126 I CA 1.361 62.728 61.300 0.112 0.000 1.380 126 I CB -1.655 36.409 38.000 0.106 0.000 1.067 126 I HN 0.263 nan 8.210 nan 0.000 0.413 127 G N 1.482 110.319 108.800 0.061 0.000 2.476 127 G HA2 -0.311 3.649 3.960 -0.001 0.000 0.218 127 G HA3 -0.311 3.649 3.960 -0.001 0.000 0.218 127 G C 1.523 176.423 174.900 0.000 0.000 1.164 127 G CA 0.870 45.990 45.100 0.034 0.000 0.768 127 G HN 0.389 nan 8.290 nan 0.000 0.560 128 N N -0.188 118.482 118.700 -0.049 0.000 2.021 128 N HA -0.170 4.570 4.740 -0.001 0.000 0.198 128 N C 1.947 177.369 175.510 -0.147 0.000 1.041 128 N CA 1.537 54.483 53.050 -0.173 0.000 0.862 128 N CB -0.399 37.905 38.487 -0.305 0.000 1.048 128 N HN 0.408 nan 8.380 nan 0.000 0.427 129 H N 0.256 119.273 119.070 -0.089 0.000 2.357 129 H HA -0.022 4.533 4.556 -0.001 0.000 0.301 129 H C 2.292 177.597 175.328 -0.038 0.000 1.082 129 H CA 0.900 56.909 56.048 -0.065 0.000 1.342 129 H CB 0.036 29.763 29.762 -0.060 0.000 1.389 129 H HN 0.040 nan 8.280 nan 0.000 0.511 130 V N 1.175 121.143 119.914 0.089 0.000 2.295 130 V HA -0.254 3.865 4.120 -0.001 0.000 0.246 130 V C 2.780 178.893 176.094 0.032 0.000 1.049 130 V CA 1.948 64.282 62.300 0.056 0.000 1.024 130 V CB -0.656 31.203 31.823 0.060 0.000 0.648 130 V HN 0.534 nan 8.190 nan 0.000 0.447 131 S N 1.058 116.766 115.700 0.013 0.000 2.382 131 S HA -0.184 4.285 4.470 -0.001 0.000 0.228 131 S C 1.984 176.582 174.600 -0.003 0.000 1.027 131 S CA 1.780 59.984 58.200 0.007 0.000 0.991 131 S CB -0.903 62.296 63.200 -0.002 0.000 0.823 131 S HN 0.477 nan 8.310 nan 0.000 0.469 132 V N 1.496 121.387 119.914 -0.037 0.000 2.343 132 V HA -0.082 4.037 4.120 -0.001 0.000 0.247 132 V C 2.490 178.580 176.094 -0.006 0.000 1.051 132 V CA 1.578 63.854 62.300 -0.041 0.000 1.036 132 V CB -1.259 30.505 31.823 -0.098 0.000 0.654 132 V HN 0.479 nan 8.190 nan 0.000 0.451 133 I N 0.195 120.766 120.570 0.003 0.000 2.163 133 I HA -0.234 3.935 4.170 -0.001 0.000 0.243 133 I C 2.593 178.739 176.117 0.048 0.000 1.085 133 I CA 1.850 63.166 61.300 0.026 0.000 1.347 133 I CB -0.414 37.603 38.000 0.028 0.000 1.044 133 I HN 0.261 nan 8.210 nan 0.000 0.408 134 L N 0.475 121.727 121.223 0.048 0.000 2.017 134 L HA -0.186 4.153 4.340 -0.001 0.000 0.208 134 L C 2.921 179.830 176.870 0.064 0.000 1.073 134 L CA 1.378 56.255 54.840 0.060 0.000 0.745 134 L CB -0.905 41.190 42.059 0.059 0.000 0.894 134 L HN 0.242 nan 8.230 nan 0.000 0.432 135 A N 0.600 123.453 122.820 0.056 0.000 1.877 135 A HA -0.221 4.098 4.320 -0.001 0.000 0.216 135 A C 2.380 180.027 177.584 0.106 0.000 1.186 135 A CA 2.422 54.499 52.037 0.067 0.000 0.620 135 A CB -1.089 17.938 19.000 0.045 0.000 0.822 135 A HN 0.528 nan 8.150 nan 0.000 0.443 136 T N -3.472 111.140 114.554 0.096 0.000 3.113 136 T HA 0.050 4.400 4.350 -0.001 0.000 0.263 136 T C 1.451 176.298 174.700 0.245 0.000 1.143 136 T CA 1.363 63.543 62.100 0.133 0.000 1.090 136 T CB -0.113 68.794 68.868 0.064 0.000 0.922 136 T HN 0.193 nan 8.240 nan 0.000 0.521 137 S N 0.350 116.160 115.700 0.184 0.000 2.575 137 S HA 0.464 4.933 4.470 -0.001 0.000 0.215 137 S C 1.618 176.200 174.600 -0.029 0.000 0.966 137 S CA 0.182 58.477 58.200 0.158 0.000 0.911 137 S CB -0.080 63.192 63.200 0.120 0.000 0.780 137 S HN 0.947 nan 8.310 nan 0.000 0.514 138 G N 1.806 110.639 108.800 0.055 0.000 2.132 138 G HA2 -0.193 3.766 3.960 -0.001 0.000 0.234 138 G HA3 -0.193 3.766 3.960 -0.001 0.000 0.234 138 G C 0.039 174.904 174.900 -0.059 0.000 0.989 138 G CA -0.551 44.498 45.100 -0.084 0.000 0.676 138 G HN 0.412 nan 8.290 nan 0.000 0.522 139 I N 1.667 122.236 120.570 -0.002 0.000 2.828 139 I HA 0.075 4.244 4.170 -0.001 0.000 0.292 139 I C 2.004 178.138 176.117 0.027 0.000 1.206 139 I CA 1.411 62.719 61.300 0.014 0.000 1.420 139 I CB 0.259 38.283 38.000 0.040 0.000 1.368 139 I HN 0.172 nan 8.210 nan 0.000 0.556 140 G N 6.932 115.744 108.800 0.020 0.000 2.408 140 G HA2 -0.112 3.847 3.960 -0.001 0.000 0.217 140 G HA3 -0.112 3.847 3.960 -0.001 0.000 0.217 140 G C 0.422 175.343 174.900 0.035 0.000 1.150 140 G CA 0.194 45.311 45.100 0.028 0.000 0.776 140 G HN 0.702 nan 8.290 nan 0.000 0.542 141 E N -0.662 119.560 120.200 0.037 0.000 2.275 141 E HA 0.577 4.927 4.350 -0.001 0.000 0.270 141 E C -1.398 175.227 176.600 0.042 0.000 0.882 141 E CA -0.493 55.930 56.400 0.038 0.000 0.758 141 E CB 2.645 32.367 29.700 0.037 0.000 1.195 141 E HN 0.073 nan 8.360 nan 0.000 0.419 142 I N 3.592 124.183 120.570 0.035 0.000 2.436 142 I HA 0.364 4.533 4.170 -0.001 0.000 0.289 142 I C -0.833 175.294 176.117 0.017 0.000 1.010 142 I CA -0.854 60.465 61.300 0.032 0.000 1.098 142 I CB 1.334 39.354 38.000 0.032 0.000 1.266 142 I HN 0.380 nan 8.210 nan 0.000 0.434 143 I N 7.143 127.716 120.570 0.005 0.000 2.321 143 I HA 0.326 4.496 4.170 -0.001 0.000 0.291 143 I C -0.426 175.666 176.117 -0.042 0.000 0.998 143 I CA -0.154 61.134 61.300 -0.021 0.000 1.227 143 I CB 1.029 39.007 38.000 -0.037 0.000 1.368 143 I HN 0.291 nan 8.210 nan 0.000 0.466 144 L N 7.480 128.684 121.223 -0.032 0.000 2.272 144 L HA 0.570 4.909 4.340 -0.001 0.000 0.289 144 L C -0.493 176.346 176.870 -0.051 0.000 1.032 144 L CA -0.309 54.513 54.840 -0.030 0.000 0.810 144 L CB 0.737 42.797 42.059 0.002 0.000 1.205 144 L HN 0.469 nan 8.230 nan 0.000 0.422 145 I N 3.279 123.805 120.570 -0.073 0.000 2.439 145 I HA 0.506 4.675 4.170 -0.001 0.000 0.285 145 I C -0.948 175.133 176.117 -0.061 0.000 1.021 145 I CA -0.277 60.967 61.300 -0.093 0.000 1.091 145 I CB 1.813 39.710 38.000 -0.172 0.000 1.242 145 I HN 0.584 nan 8.210 nan 0.000 0.439 146 D N 3.937 124.312 120.400 -0.040 0.000 2.720 146 D HA 0.119 4.758 4.640 -0.001 0.000 0.239 146 D C -0.837 175.455 176.300 -0.013 0.000 1.218 146 D CA -0.306 53.685 54.000 -0.015 0.000 0.748 146 D CB 2.050 42.859 40.800 0.015 0.000 1.387 146 D HN 0.376 nan 8.370 nan 0.000 0.438 147 N N 0.971 119.668 118.700 -0.005 0.000 2.171 147 N HA 0.079 4.818 4.740 -0.001 0.000 0.212 147 N C -0.735 174.772 175.510 -0.004 0.000 1.184 147 N CA -0.089 52.957 53.050 -0.006 0.000 0.888 147 N CB 0.504 38.989 38.487 -0.004 0.000 1.038 147 N HN 0.351 nan 8.380 nan 0.000 0.517 148 D N 0.093 120.495 120.400 0.003 0.000 2.312 148 D HA 0.270 4.910 4.640 -0.001 0.000 0.248 148 D C -0.453 175.833 176.300 -0.022 0.000 1.086 148 D CA 0.111 54.110 54.000 -0.000 0.000 0.948 148 D CB 0.954 41.764 40.800 0.017 0.000 1.162 148 D HN -0.086 nan 8.370 nan 0.000 0.446 149 Q N 0.398 120.176 119.800 -0.036 0.000 2.248 149 Q HA 0.541 4.880 4.340 -0.001 0.000 0.263 149 Q C -0.532 175.412 176.000 -0.093 0.000 1.007 149 Q CA -0.600 55.157 55.803 -0.077 0.000 0.877 149 Q CB 1.691 30.390 28.738 -0.066 0.000 1.315 149 Q HN 0.429 nan 8.270 nan 0.000 0.454 150 I N 1.642 122.102 120.570 -0.183 0.000 2.556 150 I HA 0.072 4.242 4.170 -0.001 0.000 0.284 150 I C 0.240 176.299 176.117 -0.096 0.000 1.114 150 I CA 0.348 61.523 61.300 -0.209 0.000 1.418 150 I CB 0.437 38.153 38.000 -0.473 0.000 1.394 150 I HN 0.423 nan 8.210 nan 0.000 0.552 151 E N 4.447 124.631 120.200 -0.027 0.000 2.244 151 E HA 0.159 4.509 4.350 -0.001 0.000 0.266 151 E C 0.453 177.064 176.600 0.019 0.000 0.914 151 E CA -0.740 55.656 56.400 -0.007 0.000 0.794 151 E CB 1.141 30.843 29.700 0.002 0.000 1.210 151 E HN 0.612 nan 8.360 nan 0.000 0.414 152 N N 0.865 119.573 118.700 0.012 0.000 2.192 152 N HA -0.223 4.516 4.740 -0.001 0.000 0.188 152 N C 1.432 176.963 175.510 0.035 0.000 1.013 152 N CA 2.369 55.432 53.050 0.023 0.000 0.863 152 N CB -0.817 37.677 38.487 0.012 0.000 0.990 152 N HN 0.571 nan 8.380 nan 0.000 0.430 153 T N -2.608 111.964 114.554 0.030 0.000 3.035 153 T HA 0.034 4.383 4.350 -0.001 0.000 0.268 153 T C 1.461 176.190 174.700 0.048 0.000 1.109 153 T CA 0.854 62.972 62.100 0.030 0.000 1.119 153 T CB -0.701 68.177 68.868 0.016 0.000 0.900 153 T HN 0.348 nan 8.240 nan 0.000 0.503 154 N N 1.309 120.055 118.700 0.077 0.000 2.289 154 N HA 0.048 4.787 4.740 -0.001 0.000 0.184 154 N C 1.595 177.173 175.510 0.114 0.000 1.016 154 N CA 0.913 54.035 53.050 0.121 0.000 0.872 154 N CB -0.448 38.170 38.487 0.219 0.000 0.973 154 N HN 0.377 nan 8.380 nan 0.000 0.433 155 L N 0.777 122.061 121.223 0.103 0.000 2.265 155 L HA -0.120 4.220 4.340 -0.001 0.000 0.215 155 L C 2.590 179.488 176.870 0.046 0.000 1.117 155 L CA 0.960 55.853 54.840 0.088 0.000 0.782 155 L CB -1.103 41.003 42.059 0.079 0.000 0.914 155 L HN 0.387 nan 8.230 nan 0.000 0.441 156 T N -2.224 112.350 114.554 0.034 0.000 2.759 156 T HA -0.209 4.140 4.350 -0.001 0.000 0.269 156 T C 1.960 176.658 174.700 -0.005 0.000 1.042 156 T CA 1.291 63.399 62.100 0.013 0.000 1.140 156 T CB -0.087 68.789 68.868 0.013 0.000 0.864 156 T HN 0.349 nan 8.240 nan 0.000 0.455 157 R N 0.269 120.770 120.500 0.002 0.000 2.342 157 R HA 0.286 4.626 4.340 -0.001 0.000 0.204 157 R C 0.799 177.123 176.300 0.040 0.000 0.882 157 R CA -0.004 56.093 56.100 -0.005 0.000 1.041 157 R CB 0.454 30.733 30.300 -0.036 0.000 1.188 157 R HN 0.396 nan 8.270 nan 0.000 0.598 158 Q N 1.421 121.211 119.800 -0.018 0.000 2.678 158 Q HA 0.095 4.434 4.340 -0.001 0.000 0.222 158 Q C 0.606 176.416 176.000 -0.317 0.000 1.281 158 Q CA -0.140 55.544 55.803 -0.199 0.000 0.994 158 Q CB 1.603 30.216 28.738 -0.209 0.000 1.452 158 Q HN 0.037 nan 8.270 nan 0.000 0.570 159 V N 3.324 123.077 119.914 -0.269 0.000 2.720 159 V HA -0.201 3.918 4.120 -0.001 0.000 0.256 159 V C 1.385 177.334 176.094 -0.241 0.000 1.082 159 V CA 1.636 63.799 62.300 -0.229 0.000 1.101 159 V CB -0.026 31.600 31.823 -0.329 0.000 0.693 159 V HN 0.739 nan 8.190 nan 0.000 0.479 160 L N -0.808 120.191 121.223 -0.373 0.000 2.492 160 L HA 0.137 4.477 4.340 -0.001 0.000 0.223 160 L C 0.396 177.300 176.870 0.056 0.000 1.132 160 L CA -0.010 54.710 54.840 -0.199 0.000 0.850 160 L CB -0.324 41.609 42.059 -0.210 0.000 0.966 160 L HN 0.206 nan 8.230 nan 0.000 0.454 161 F N -0.299 119.636 119.950 -0.026 0.000 2.385 161 F HA 0.379 4.905 4.527 -0.001 0.000 0.336 161 F C 0.742 176.534 175.800 -0.013 0.000 1.100 161 F CA -1.240 56.750 58.000 -0.015 0.000 1.116 161 F CB 1.019 40.014 39.000 -0.008 0.000 1.166 161 F HN -0.247 nan 8.300 nan 0.000 0.511 162 S N 0.996 116.806 115.700 0.182 0.000 2.704 162 S HA 0.266 4.735 4.470 -0.001 0.000 0.305 162 S C 1.022 175.656 174.600 0.057 0.000 1.107 162 S CA -0.792 57.462 58.200 0.090 0.000 0.993 162 S CB 1.733 64.966 63.200 0.054 0.000 1.110 162 S HN 0.628 nan 8.310 nan 0.000 0.534 163 E N 0.946 121.169 120.200 0.037 0.000 2.114 163 E HA -0.258 4.091 4.350 -0.001 0.000 0.199 163 E C 0.734 177.335 176.600 0.002 0.000 1.008 163 E CA 1.494 57.905 56.400 0.019 0.000 0.810 163 E CB -0.098 29.610 29.700 0.015 0.000 0.739 163 E HN 0.556 nan 8.360 nan 0.000 0.456 164 D N 0.264 120.665 120.400 0.001 0.000 2.350 164 D HA -0.111 4.528 4.640 -0.001 0.000 0.216 164 D C 0.994 177.276 176.300 -0.030 0.000 0.968 164 D CA 0.725 54.719 54.000 -0.011 0.000 0.894 164 D CB 0.055 40.851 40.800 -0.006 0.000 0.909 164 D HN 0.071 nan 8.370 nan 0.000 0.520 165 D N -0.620 119.756 120.400 -0.040 0.000 2.350 165 D HA 0.004 4.643 4.640 -0.001 0.000 0.213 165 D C 0.225 176.442 176.300 -0.138 0.000 1.031 165 D CA 0.016 53.958 54.000 -0.097 0.000 0.861 165 D CB 0.385 41.108 40.800 -0.128 0.000 0.926 165 D HN 0.041 nan 8.370 nan 0.000 0.520 166 V N 0.813 120.672 119.914 -0.091 0.000 2.584 166 V HA 0.223 4.342 4.120 -0.001 0.000 0.303 166 V C 1.727 177.770 176.094 -0.086 0.000 1.035 166 V CA 1.527 63.776 62.300 -0.086 0.000 1.172 166 V CB 0.513 32.310 31.823 -0.043 0.000 0.896 166 V HN 0.526 nan 8.190 nan 0.000 0.486 167 G N 4.222 112.963 108.800 -0.098 0.000 2.258 167 G HA2 -0.215 3.744 3.960 -0.001 0.000 0.233 167 G HA3 -0.215 3.744 3.960 -0.001 0.000 0.233 167 G C 0.308 175.151 174.900 -0.096 0.000 1.006 167 G CA 0.119 45.171 45.100 -0.080 0.000 0.620 167 G HN 0.611 nan 8.290 nan 0.000 0.511 168 K N 0.921 121.243 120.400 -0.130 0.000 2.168 168 K HA 0.361 4.680 4.320 -0.001 0.000 0.258 168 K C 0.220 176.722 176.600 -0.163 0.000 1.010 168 K CA -0.669 55.537 56.287 -0.135 0.000 0.929 168 K CB 0.234 32.647 32.500 -0.145 0.000 0.998 168 K HN 0.157 nan 8.250 nan 0.000 0.479 169 N N 2.035 120.664 118.700 -0.118 0.000 2.412 169 N HA -0.064 4.675 4.740 -0.001 0.000 0.254 169 N C 0.702 176.123 175.510 -0.148 0.000 1.232 169 N CA 0.485 53.473 53.050 -0.103 0.000 0.880 169 N CB 0.596 39.047 38.487 -0.059 0.000 1.076 169 N HN 0.415 nan 8.380 nan 0.000 0.458 170 K N 0.559 120.887 120.400 -0.119 0.000 2.032 170 K HA -0.181 4.139 4.320 -0.001 0.000 0.209 170 K C 1.809 178.457 176.600 0.079 0.000 1.048 170 K CA 1.948 58.203 56.287 -0.053 0.000 0.927 170 K CB -0.213 32.355 32.500 0.114 0.000 0.712 170 K HN 0.767 nan 8.250 nan 0.000 0.441 171 T N -0.729 113.853 114.554 0.047 0.000 2.788 171 T HA -0.218 4.132 4.350 -0.001 0.000 0.268 171 T C 1.859 176.584 174.700 0.041 0.000 1.044 171 T CA 1.535 63.665 62.100 0.051 0.000 1.139 171 T CB -0.261 68.617 68.868 0.016 0.000 0.867 171 T HN 0.385 nan 8.240 nan 0.000 0.454 172 E N 0.828 121.031 120.200 0.006 0.000 2.058 172 E HA -0.144 4.205 4.350 -0.001 0.000 0.194 172 E C 2.194 178.805 176.600 0.018 0.000 0.997 172 E CA 1.558 57.956 56.400 -0.002 0.000 0.801 172 E CB -0.229 29.453 29.700 -0.030 0.000 0.746 172 E HN 0.473 nan 8.360 nan 0.000 0.450 173 V N 1.312 121.235 119.914 0.015 0.000 2.379 173 V HA -0.222 3.897 4.120 -0.001 0.000 0.245 173 V C 2.490 178.700 176.094 0.194 0.000 1.044 173 V CA 1.525 63.869 62.300 0.073 0.000 1.036 173 V CB -0.432 31.364 31.823 -0.045 0.000 0.664 173 V HN 0.312 nan 8.190 nan 0.000 0.453 174 I N 0.363 121.101 120.570 0.281 0.000 2.118 174 I HA -0.362 3.807 4.170 -0.001 0.000 0.241 174 I C 2.598 178.765 176.117 0.083 0.000 1.070 174 I CA 2.337 63.741 61.300 0.172 0.000 1.327 174 I CB -0.487 37.599 38.000 0.143 0.000 1.034 174 I HN 0.302 nan 8.210 nan 0.000 0.405 175 K N 1.183 121.622 120.400 0.066 0.000 2.032 175 K HA -0.259 4.061 4.320 -0.001 0.000 0.209 175 K C 2.400 179.020 176.600 0.034 0.000 1.048 175 K CA 1.619 57.929 56.287 0.039 0.000 0.927 175 K CB -0.186 32.331 32.500 0.028 0.000 0.712 175 K HN 0.135 nan 8.250 nan 0.000 0.441 176 R N 0.345 120.867 120.500 0.038 0.000 2.083 176 R HA -0.147 4.192 4.340 -0.001 0.000 0.237 176 R C 1.873 178.191 176.300 0.030 0.000 1.137 176 R CA 1.866 57.983 56.100 0.030 0.000 0.951 176 R CB -0.069 30.249 30.300 0.029 0.000 0.851 176 R HN 0.258 nan 8.270 nan 0.000 0.434 177 E N 0.634 120.859 120.200 0.043 0.000 2.152 177 E HA -0.123 4.226 4.350 -0.001 0.000 0.192 177 E C 2.134 178.740 176.600 0.011 0.000 0.983 177 E CA 0.693 57.110 56.400 0.029 0.000 0.818 177 E CB -0.097 29.627 29.700 0.040 0.000 0.758 177 E HN 0.422 nan 8.360 nan 0.000 0.467 178 L N 0.115 121.347 121.223 0.016 0.000 2.017 178 L HA -0.201 4.139 4.340 -0.001 0.000 0.208 178 L C 2.299 179.178 176.870 0.014 0.000 1.073 178 L CA 0.800 55.647 54.840 0.011 0.000 0.745 178 L CB -0.487 41.582 42.059 0.017 0.000 0.894 178 L HN 0.144 nan 8.230 nan 0.000 0.432 179 L N -0.203 121.030 121.223 0.017 0.000 2.141 179 L HA -0.171 4.169 4.340 -0.001 0.000 0.209 179 L C 2.410 179.285 176.870 0.008 0.000 1.094 179 L CA 1.565 56.414 54.840 0.015 0.000 0.763 179 L CB -0.775 41.293 42.059 0.015 0.000 0.908 179 L HN 0.126 nan 8.230 nan 0.000 0.437 180 K N -0.664 119.740 120.400 0.006 0.000 2.211 180 K HA -0.157 4.163 4.320 -0.001 0.000 0.204 180 K C 2.205 178.801 176.600 -0.007 0.000 1.047 180 K CA 1.290 57.577 56.287 -0.000 0.000 0.935 180 K CB -0.087 32.414 32.500 0.000 0.000 0.728 180 K HN 0.281 nan 8.250 nan 0.000 0.452 181 R N -0.512 119.985 120.500 -0.005 0.000 2.146 181 R HA 0.080 4.420 4.340 -0.001 0.000 0.206 181 R C 0.421 176.716 176.300 -0.008 0.000 1.049 181 R CA 0.366 56.459 56.100 -0.011 0.000 1.029 181 R CB 0.328 30.621 30.300 -0.011 0.000 0.949 181 R HN -0.031 nan 8.270 nan 0.000 0.471 182 N N -0.094 118.610 118.700 0.008 0.000 2.607 182 N HA 0.020 4.760 4.740 -0.001 0.000 0.271 182 N C -0.442 175.083 175.510 0.025 0.000 1.142 182 N CA -0.102 52.959 53.050 0.020 0.000 0.810 182 N CB 1.601 40.124 38.487 0.060 0.000 1.306 182 N HN 0.002 nan 8.380 nan 0.000 0.536 183 S N 1.390 117.098 115.700 0.013 0.000 2.603 183 S HA 0.059 4.529 4.470 -0.001 0.000 0.220 183 S C 0.866 175.481 174.600 0.026 0.000 0.967 183 S CA 0.318 58.527 58.200 0.016 0.000 0.920 183 S CB 0.023 63.226 63.200 0.006 0.000 0.773 183 S HN 0.558 nan 8.310 nan 0.000 0.529 184 E N 0.964 121.189 120.200 0.040 0.000 2.478 184 E HA 0.218 4.567 4.350 -0.001 0.000 0.194 184 E C 0.663 177.302 176.600 0.065 0.000 1.045 184 E CA 0.092 56.526 56.400 0.057 0.000 0.868 184 E CB 0.006 29.756 29.700 0.084 0.000 0.885 184 E HN 0.848 nan 8.360 nan 0.000 0.505 185 I N -1.739 118.868 120.570 0.062 0.000 2.676 185 I HA 0.369 4.538 4.170 -0.001 0.000 0.309 185 I C -0.125 176.016 176.117 0.040 0.000 0.990 185 I CA -1.065 60.269 61.300 0.056 0.000 1.168 185 I CB 1.751 39.789 38.000 0.063 0.000 1.343 185 I HN -0.275 nan 8.210 nan 0.000 0.482 186 S N 3.398 119.120 115.700 0.036 0.000 2.451 186 S HA 0.774 5.243 4.470 -0.001 0.000 0.301 186 S C -0.501 174.115 174.600 0.027 0.000 1.116 186 S CA -0.683 57.534 58.200 0.029 0.000 1.093 186 S CB 1.480 64.696 63.200 0.026 0.000 1.017 186 S HN 0.548 nan 8.310 nan 0.000 0.482 187 V N 2.303 122.231 119.914 0.022 0.000 2.540 187 V HA 0.639 4.759 4.120 -0.001 0.000 0.302 187 V C -0.030 176.072 176.094 0.014 0.000 1.035 187 V CA -0.517 61.795 62.300 0.020 0.000 0.873 187 V CB 1.929 33.765 31.823 0.021 0.000 0.992 187 V HN 0.981 nan 8.190 nan 0.000 0.428 188 S N 2.810 118.516 115.700 0.009 0.000 2.607 188 S HA 0.701 5.170 4.470 -0.001 0.000 0.303 188 S C -0.845 173.752 174.600 -0.005 0.000 1.086 188 S CA -0.758 57.443 58.200 0.002 0.000 0.995 188 S CB 1.794 64.993 63.200 -0.001 0.000 1.084 188 S HN 0.817 nan 8.310 nan 0.000 0.507 189 E N 1.080 121.274 120.200 -0.009 0.000 2.288 189 E HA 0.594 4.943 4.350 -0.001 0.000 0.268 189 E C -1.263 175.321 176.600 -0.026 0.000 0.885 189 E CA -0.600 55.791 56.400 -0.016 0.000 0.767 189 E CB 2.097 31.791 29.700 -0.009 0.000 1.220 189 E HN 0.387 nan 8.360 nan 0.000 0.427 190 I N 1.528 122.074 120.570 -0.039 0.000 2.468 190 I HA 0.354 4.523 4.170 -0.001 0.000 0.285 190 I C -0.606 175.484 176.117 -0.045 0.000 1.039 190 I CA -0.924 60.348 61.300 -0.047 0.000 1.074 190 I CB 1.911 39.869 38.000 -0.070 0.000 1.228 190 I HN 0.556 nan 8.210 nan 0.000 0.436 191 A N 8.321 131.120 122.820 -0.035 0.000 2.437 191 A HA 0.646 4.966 4.320 -0.001 0.000 0.303 191 A C -0.544 177.019 177.584 -0.034 0.000 1.324 191 A CA 0.037 52.056 52.037 -0.030 0.000 0.983 191 A CB 0.052 19.039 19.000 -0.023 0.000 1.142 191 A HN 0.713 nan 8.150 nan 0.000 0.541 192 L N 3.010 124.209 121.223 -0.040 0.000 2.639 192 L HA 0.307 4.646 4.340 -0.001 0.000 0.264 192 L C -1.314 175.532 176.870 -0.040 0.000 0.948 192 L CA -0.530 54.282 54.840 -0.047 0.000 0.912 192 L CB 1.961 43.974 42.059 -0.076 0.000 1.294 192 L HN 0.771 nan 8.230 nan 0.000 0.412 193 N N 4.635 123.324 118.700 -0.018 0.000 2.419 193 N HA 0.409 5.149 4.740 -0.001 0.000 0.277 193 N C -0.481 175.031 175.510 0.004 0.000 1.006 193 N CA -0.599 52.452 53.050 0.002 0.000 0.923 193 N CB 1.156 39.661 38.487 0.031 0.000 1.140 193 N HN 0.402 nan 8.380 nan 0.000 0.488 194 I N 3.553 124.127 120.570 0.006 0.000 2.483 194 I HA 0.030 4.200 4.170 -0.001 0.000 0.291 194 I C 0.642 176.833 176.117 0.123 0.000 1.112 194 I CA 0.131 61.450 61.300 0.031 0.000 1.350 194 I CB 0.010 38.029 38.000 0.031 0.000 1.419 194 I HN 0.628 nan 8.210 nan 0.000 0.523 195 N N 4.295 123.046 118.700 0.085 0.000 2.439 195 N HA 0.027 4.766 4.740 -0.001 0.000 0.176 195 N C -0.029 175.530 175.510 0.082 0.000 1.029 195 N CA 0.547 53.668 53.050 0.118 0.000 0.886 195 N CB 0.525 39.048 38.487 0.061 0.000 1.057 195 N HN 0.577 nan 8.380 nan 0.000 0.437 196 D N -1.849 118.469 120.400 -0.136 0.000 2.531 196 D HA 0.145 4.785 4.640 -0.001 0.000 0.244 196 D C 0.512 176.454 176.300 -0.598 0.000 1.090 196 D CA -0.730 52.951 54.000 -0.533 0.000 0.989 196 D CB 1.268 41.890 40.800 -0.297 0.000 1.433 196 D HN -0.119 nan 8.370 nan 0.000 0.492 197 Y N 0.784 120.442 120.300 -1.069 0.000 2.139 197 Y HA -0.328 4.221 4.550 -0.001 0.000 0.282 197 Y C 2.286 178.060 175.900 -0.210 0.000 1.179 197 Y CA 2.759 60.489 58.100 -0.617 0.000 1.161 197 Y CB -0.460 37.637 38.460 -0.605 0.000 0.970 197 Y HN 0.529 nan 8.280 nan 0.000 0.511 198 T N -2.693 111.862 114.554 0.001 0.000 2.881 198 T HA -0.201 4.148 4.350 -0.001 0.000 0.270 198 T C 1.546 176.284 174.700 0.063 0.000 1.068 198 T CA 1.439 63.624 62.100 0.142 0.000 1.131 198 T CB -0.533 68.384 68.868 0.082 0.000 0.871 198 T HN 0.401 nan 8.240 nan 0.000 0.479 199 D N 1.473 121.822 120.400 -0.086 0.000 2.221 199 D HA -0.011 4.628 4.640 -0.001 0.000 0.204 199 D C 1.966 178.143 176.300 -0.204 0.000 0.982 199 D CA 0.688 54.624 54.000 -0.106 0.000 0.857 199 D CB -0.255 40.486 40.800 -0.098 0.000 0.934 199 D HN 0.424 nan 8.370 nan 0.000 0.475 200 L N 0.106 121.092 121.223 -0.396 0.000 2.353 200 L HA -0.167 4.172 4.340 -0.001 0.000 0.220 200 L C 1.832 178.258 176.870 -0.741 0.000 1.133 200 L CA 0.850 55.265 54.840 -0.709 0.000 0.798 200 L CB -0.410 40.970 42.059 -1.132 0.000 0.922 200 L HN 0.098 nan 8.230 nan 0.000 0.445 201 H N -0.444 118.436 119.070 -0.317 0.000 2.524 201 H HA -0.071 4.485 4.556 -0.001 0.000 0.282 201 H C 1.824 177.131 175.328 -0.035 0.000 1.016 201 H CA 0.818 56.843 56.048 -0.037 0.000 1.270 201 H CB 0.063 29.861 29.762 0.060 0.000 1.394 201 H HN 0.242 nan 8.280 nan 0.000 0.568 202 K N 0.360 120.748 120.400 -0.021 0.000 2.418 202 K HA 0.081 4.400 4.320 -0.001 0.000 0.195 202 K C -0.112 176.433 176.600 -0.093 0.000 1.035 202 K CA 0.162 56.426 56.287 -0.038 0.000 1.003 202 K CB 0.816 33.282 32.500 -0.057 0.000 0.793 202 K HN 0.011 nan 8.250 nan 0.000 0.494 203 V N 4.953 124.760 119.914 -0.179 0.000 2.408 203 V HA 0.106 4.226 4.120 -0.001 0.000 0.267 203 V C -1.990 174.100 176.094 -0.007 0.000 1.047 203 V CA -1.899 60.232 62.300 -0.282 0.000 0.937 203 V CB 0.419 31.786 31.823 -0.760 0.000 0.999 203 V HN 0.106 nan 8.190 nan 0.000 0.472 204 P HA 0.105 nan 4.420 nan 0.000 0.269 204 P C -0.115 177.408 177.300 0.372 0.000 1.215 204 P CA -0.314 62.881 63.100 0.160 0.000 0.780 204 P CB 0.795 32.546 31.700 0.085 0.000 0.898 205 E N 0.577 120.971 120.200 0.323 0.000 2.413 205 E HA 0.362 4.712 4.350 -0.001 0.000 0.263 205 E C -0.692 176.088 176.600 0.300 0.000 1.015 205 E CA -0.236 56.357 56.400 0.322 0.000 0.916 205 E CB 0.246 30.055 29.700 0.182 0.000 0.947 205 E HN 0.561 nan 8.360 nan 0.000 0.440 206 A N 3.685 126.700 122.820 0.325 0.000 2.588 206 A HA 0.237 4.556 4.320 -0.001 0.000 0.290 206 A C -0.163 177.548 177.584 0.212 0.000 1.136 206 A CA -0.457 51.740 52.037 0.266 0.000 0.681 206 A CB 1.025 20.230 19.000 0.341 0.000 1.282 206 A HN 0.724 nan 8.150 nan 0.000 0.421 207 D N -0.520 119.990 120.400 0.183 0.000 2.158 207 D HA 0.029 4.668 4.640 -0.001 0.000 0.197 207 D C 0.427 176.896 176.300 0.282 0.000 0.995 207 D CA 2.400 56.512 54.000 0.187 0.000 0.846 207 D CB 0.176 41.059 40.800 0.137 0.000 0.941 207 D HN 0.461 nan 8.370 nan 0.000 0.456 208 I N -1.636 119.109 120.570 0.291 0.000 2.828 208 I HA 0.226 4.396 4.170 -0.001 0.000 0.295 208 I C -1.767 174.611 176.117 0.435 0.000 1.459 208 I CA -0.907 60.561 61.300 0.280 0.000 1.015 208 I CB 1.310 39.458 38.000 0.248 0.000 1.345 208 I HN -0.200 nan 8.210 nan 0.000 0.449 209 W N 6.058 127.439 121.300 0.135 0.000 2.478 209 W HA 0.571 5.231 4.660 -0.001 0.000 0.318 209 W C -0.727 175.863 176.519 0.118 0.000 1.062 209 W CA -1.027 56.386 57.345 0.114 0.000 1.210 209 W CB 1.613 31.140 29.460 0.112 0.000 1.325 209 W HN 0.031 nan 8.180 nan 0.000 0.496 210 V N 5.022 125.095 119.914 0.266 0.000 2.334 210 V HA 0.236 4.355 4.120 -0.001 0.000 0.267 210 V C -0.140 176.036 176.094 0.138 0.000 1.040 210 V CA -0.875 61.535 62.300 0.184 0.000 0.866 210 V CB 0.600 32.496 31.823 0.120 0.000 1.019 210 V HN 0.224 nan 8.190 nan 0.000 0.468 211 V N 4.925 124.938 119.914 0.165 0.000 2.311 211 V HA 0.312 4.432 4.120 -0.001 0.000 0.275 211 V C 0.889 177.010 176.094 0.045 0.000 1.022 211 V CA 0.268 62.620 62.300 0.087 0.000 0.830 211 V CB 1.104 32.977 31.823 0.083 0.000 1.012 211 V HN 0.992 nan 8.190 nan 0.000 0.452 212 S N 2.636 118.344 115.700 0.012 0.000 2.666 212 S HA 0.385 4.854 4.470 -0.001 0.000 0.239 212 S C 0.890 175.470 174.600 -0.035 0.000 1.031 212 S CA 0.317 58.512 58.200 -0.008 0.000 1.015 212 S CB 0.509 63.721 63.200 0.020 0.000 0.981 212 S HN 0.886 nan 8.310 nan 0.000 0.547 213 A N 2.767 125.564 122.820 -0.037 0.000 2.498 213 A HA 0.430 4.750 4.320 -0.001 0.000 0.239 213 A C 0.800 178.346 177.584 -0.063 0.000 1.068 213 A CA 0.451 52.465 52.037 -0.039 0.000 0.766 213 A CB 0.097 19.068 19.000 -0.049 0.000 1.003 213 A HN 0.573 nan 8.150 nan 0.000 0.497 214 D N -0.212 120.169 120.400 -0.030 0.000 2.538 214 D HA 0.103 4.742 4.640 -0.001 0.000 0.241 214 D C -0.211 176.113 176.300 0.039 0.000 1.297 214 D CA 0.068 54.048 54.000 -0.033 0.000 0.804 214 D CB -0.434 40.344 40.800 -0.035 0.000 1.122 214 D HN 0.595 nan 8.370 nan 0.000 0.519 215 H N 0.942 119.973 119.070 -0.065 0.000 2.609 215 H HA 0.575 5.130 4.556 -0.001 0.000 0.344 215 H C -2.696 172.581 175.328 -0.084 0.000 1.040 215 H CA -1.134 54.888 56.048 -0.043 0.000 1.216 215 H CB 2.159 31.926 29.762 0.008 0.000 1.529 215 H HN -0.204 nan 8.280 nan 0.000 0.519 216 P HA 0.084 nan 4.420 nan 0.000 0.293 216 P C 0.844 177.940 177.300 -0.340 0.000 1.304 216 P CA -0.645 62.071 63.100 -0.641 0.000 0.767 216 P CB 0.604 31.970 31.700 -0.556 0.000 1.247 217 F N 0.453 120.246 119.950 -0.261 0.000 2.192 217 F HA -0.197 4.329 4.527 -0.001 0.000 0.301 217 F C 1.028 176.639 175.800 -0.315 0.000 1.079 217 F CA 1.737 59.616 58.000 -0.202 0.000 1.303 217 F CB -1.672 37.258 39.000 -0.116 0.000 1.024 217 F HN 0.156 nan 8.300 nan 0.000 0.494 218 N N 1.132 118.892 118.700 -1.566 0.000 2.276 218 N HA -0.015 4.724 4.740 -0.001 0.000 0.212 218 N C 1.268 175.886 175.510 -1.488 0.000 1.127 218 N CA 0.284 52.443 53.050 -1.486 0.000 0.834 218 N CB -0.386 37.157 38.487 -1.572 0.000 1.014 218 N HN 0.423 nan 8.380 nan 0.000 0.491 219 L N 0.629 121.135 121.223 -1.196 0.000 2.013 219 L HA -0.054 4.286 4.340 -0.001 0.000 0.212 219 L C 1.899 178.444 176.870 -0.541 0.000 1.073 219 L CA 1.311 55.632 54.840 -0.865 0.000 0.753 219 L CB -0.776 40.999 42.059 -0.474 0.000 0.890 219 L HN 0.214 nan 8.230 nan 0.000 0.432 220 I N -0.160 120.093 120.570 -0.527 0.000 2.454 220 I HA -0.263 3.906 4.170 -0.001 0.000 0.254 220 I C 1.956 177.770 176.117 -0.504 0.000 1.156 220 I CA 1.473 62.454 61.300 -0.531 0.000 1.433 220 I CB -0.607 36.980 38.000 -0.688 0.000 1.082 220 I HN 0.418 nan 8.210 nan 0.000 0.432 221 N N -0.592 117.841 118.700 -0.445 0.000 2.171 221 N HA -0.184 4.555 4.740 -0.001 0.000 0.184 221 N C 1.407 176.927 175.510 0.017 0.000 1.021 221 N CA 1.496 54.420 53.050 -0.210 0.000 0.854 221 N CB -0.357 38.004 38.487 -0.211 0.000 0.994 221 N HN 0.344 nan 8.380 nan 0.000 0.426 222 W N 0.995 122.238 121.300 -0.095 0.000 2.354 222 W HA 0.010 4.670 4.660 -0.001 0.000 0.315 222 W C 2.133 178.670 176.519 0.031 0.000 1.206 222 W CA 0.158 57.547 57.345 0.074 0.000 1.290 222 W CB -1.296 28.198 29.460 0.057 0.000 1.152 222 W HN -0.116 nan 8.180 nan 0.000 0.489 223 V N 1.167 121.136 119.914 0.092 0.000 2.282 223 V HA -0.378 3.741 4.120 -0.001 0.000 0.249 223 V C 2.176 178.126 176.094 -0.239 0.000 1.057 223 V CA 2.493 64.740 62.300 -0.088 0.000 1.032 223 V CB -1.214 30.458 31.823 -0.252 0.000 0.645 223 V HN 0.211 nan 8.190 nan 0.000 0.447 224 N N 0.137 118.656 118.700 -0.301 0.000 2.043 224 N HA -0.234 4.505 4.740 -0.001 0.000 0.193 224 N C 1.899 177.347 175.510 -0.103 0.000 1.037 224 N CA 2.037 54.931 53.050 -0.260 0.000 0.851 224 N CB -0.271 38.164 38.487 -0.086 0.000 1.027 224 N HN 0.428 nan 8.380 nan 0.000 0.422 225 K N -1.130 119.296 120.400 0.044 0.000 2.026 225 K HA -0.213 4.106 4.320 -0.001 0.000 0.208 225 K C 2.056 178.749 176.600 0.155 0.000 1.048 225 K CA 1.216 57.564 56.287 0.100 0.000 0.929 225 K CB -0.412 32.181 32.500 0.155 0.000 0.713 225 K HN 0.304 nan 8.250 nan 0.000 0.439 226 Y N 1.092 121.491 120.300 0.165 0.000 2.081 226 Y HA -0.377 4.172 4.550 -0.001 0.000 0.280 226 Y C 2.320 178.140 175.900 -0.134 0.000 1.163 226 Y CA 2.033 60.127 58.100 -0.011 0.000 1.135 226 Y CB -0.521 37.774 38.460 -0.276 0.000 0.970 226 Y HN 0.164 nan 8.280 nan 0.000 0.498 227 C N -1.100 118.152 119.300 -0.080 0.000 2.432 227 C HA -0.110 4.349 4.460 -0.001 0.000 0.280 227 C C 2.775 177.722 174.990 -0.072 0.000 1.353 227 C CA 0.883 59.798 59.018 -0.172 0.000 1.766 227 C CB -1.177 26.480 27.740 -0.138 0.000 1.924 227 C HN 0.514 nan 8.230 nan 0.000 0.509 228 V N 1.050 120.891 119.914 -0.122 0.000 2.427 228 V HA -0.171 3.948 4.120 -0.001 0.000 0.248 228 V C 2.998 179.078 176.094 -0.023 0.000 1.051 228 V CA 2.474 64.748 62.300 -0.044 0.000 1.048 228 V CB -1.039 30.710 31.823 -0.123 0.000 0.666 228 V HN 0.626 nan 8.190 nan 0.000 0.456 229 R N 0.263 120.700 120.500 -0.105 0.000 2.066 229 R HA 0.090 4.429 4.340 -0.001 0.000 0.232 229 R C 2.167 178.364 176.300 -0.172 0.000 1.131 229 R CA 1.718 57.743 56.100 -0.126 0.000 0.955 229 R CB -1.406 28.810 30.300 -0.140 0.000 0.851 229 R HN 0.610 nan 8.270 nan 0.000 0.432 230 A N 0.526 123.163 122.820 -0.306 0.000 2.235 230 A HA 0.173 4.492 4.320 -0.001 0.000 0.208 230 A C 0.575 178.082 177.584 -0.129 0.000 1.172 230 A CA 0.477 52.348 52.037 -0.277 0.000 0.786 230 A CB -0.646 18.071 19.000 -0.471 0.000 0.804 230 A HN 0.770 nan 8.150 nan 0.000 0.479 231 N N -0.795 117.870 118.700 -0.057 0.000 2.705 231 N HA -0.199 4.540 4.740 -0.001 0.000 0.255 231 N C -0.262 175.233 175.510 -0.025 0.000 1.008 231 N CA 0.922 53.971 53.050 -0.000 0.000 0.742 231 N CB -0.922 37.557 38.487 -0.014 0.000 0.906 231 N HN 0.675 nan 8.380 nan 0.000 0.541 232 Q N 0.253 120.033 119.800 -0.033 0.000 2.357 232 Q HA 0.474 4.813 4.340 -0.001 0.000 0.266 232 Q C -2.821 173.156 176.000 -0.039 0.000 1.021 232 Q CA -2.267 53.444 55.803 -0.153 0.000 0.784 232 Q CB 1.511 29.968 28.738 -0.467 0.000 1.243 232 Q HN 0.027 nan 8.270 nan 0.000 0.465 233 P HA 0.123 nan 4.420 nan 0.000 0.268 233 P C -1.539 175.768 177.300 0.012 0.000 1.205 233 P CA 0.208 63.251 63.100 -0.096 0.000 0.771 233 P CB 0.113 31.714 31.700 -0.164 0.000 0.858 234 Y N 1.381 121.654 120.300 -0.046 0.000 2.625 234 Y HA 0.798 5.348 4.550 -0.001 0.000 0.338 234 Y C -1.645 174.265 175.900 0.016 0.000 1.123 234 Y CA -1.665 56.454 58.100 0.032 0.000 1.046 234 Y CB 1.262 39.773 38.460 0.085 0.000 1.299 234 Y HN 0.281 nan 8.280 nan 0.000 0.464 235 I N 2.451 123.124 120.570 0.171 0.000 2.582 235 I HA 0.405 4.575 4.170 -0.001 0.000 0.292 235 I C -1.593 174.674 176.117 0.250 0.000 1.066 235 I CA -0.750 60.595 61.300 0.075 0.000 1.053 235 I CB 1.749 39.773 38.000 0.041 0.000 1.241 235 I HN 0.947 nan 8.210 nan 0.000 0.421 236 N N 5.512 124.344 118.700 0.219 0.000 2.443 236 N HA 0.776 5.515 4.740 -0.001 0.000 0.295 236 N C -1.291 174.313 175.510 0.157 0.000 1.076 236 N CA -0.292 52.875 53.050 0.194 0.000 0.919 236 N CB 1.665 40.264 38.487 0.186 0.000 1.176 236 N HN 0.711 nan 8.380 nan 0.000 0.487 237 A N 1.617 124.510 122.820 0.121 0.000 2.572 237 A HA 0.828 5.147 4.320 -0.001 0.000 0.295 237 A C -0.269 177.342 177.584 0.045 0.000 1.072 237 A CA -0.122 51.994 52.037 0.131 0.000 0.691 237 A CB 1.706 20.798 19.000 0.154 0.000 1.291 237 A HN 0.883 nan 8.150 nan 0.000 0.404 238 G N -0.567 108.256 108.800 0.039 0.000 2.498 238 G HA2 0.627 4.586 3.960 -0.001 0.000 0.181 238 G HA3 0.627 4.586 3.960 -0.001 0.000 0.181 238 G C -1.466 173.421 174.900 -0.021 0.000 1.169 238 G CA 0.427 45.444 45.100 -0.140 0.000 0.992 238 G HN 2.104 nan 8.290 nan 0.000 0.490 239 Y N -2.248 118.083 120.300 0.050 0.000 2.641 239 Y HA 0.703 5.252 4.550 -0.001 0.000 0.333 239 Y C -1.000 174.925 175.900 0.042 0.000 1.174 239 Y CA -1.522 56.596 58.100 0.029 0.000 1.057 239 Y CB 1.608 40.084 38.460 0.026 0.000 1.322 239 Y HN 0.523 nan 8.280 nan 0.000 0.457 240 V N 3.731 123.747 119.914 0.172 0.000 2.325 240 V HA 0.315 4.435 4.120 -0.001 0.000 0.280 240 V C -0.134 176.058 176.094 0.163 0.000 1.016 240 V CA -0.720 61.670 62.300 0.151 0.000 0.818 240 V CB 0.144 31.982 31.823 0.023 0.000 1.019 240 V HN 0.949 nan 8.190 nan 0.000 0.434 241 N N 4.457 123.322 118.700 0.275 0.000 1.211 241 N HA -0.321 4.418 4.740 -0.001 0.000 0.135 241 N C 1.056 176.612 175.510 0.076 0.000 0.603 241 N CA 2.459 55.609 53.050 0.166 0.000 0.964 241 N CB -0.680 37.885 38.487 0.130 0.000 1.307 241 N HN 1.010 nan 8.380 nan 0.000 0.501 242 D N 0.657 121.063 120.400 0.011 0.000 2.363 242 D HA 0.184 4.823 4.640 -0.001 0.000 0.226 242 D C 0.383 176.645 176.300 -0.063 0.000 1.020 242 D CA 0.426 54.420 54.000 -0.010 0.000 0.892 242 D CB -0.175 40.613 40.800 -0.020 0.000 0.900 242 D HN 0.512 nan 8.370 nan 0.000 0.531 243 I N 1.099 121.583 120.570 -0.143 0.000 2.321 243 I HA 0.375 4.544 4.170 -0.001 0.000 0.291 243 I C 0.153 176.229 176.117 -0.068 0.000 0.998 243 I CA -1.263 59.861 61.300 -0.293 0.000 1.227 243 I CB 1.477 39.075 38.000 -0.670 0.000 1.368 243 I HN -0.005 nan 8.210 nan 0.000 0.466 244 A N 6.842 129.661 122.820 -0.001 0.000 2.401 244 A HA 0.597 4.916 4.320 -0.001 0.000 0.259 244 A C -0.331 177.328 177.584 0.125 0.000 1.103 244 A CA -0.223 51.880 52.037 0.110 0.000 0.789 244 A CB 0.514 19.583 19.000 0.115 0.000 1.035 244 A HN 0.499 nan 8.150 nan 0.000 0.491 245 V N 3.358 123.372 119.914 0.166 0.000 2.588 245 V HA 0.680 4.799 4.120 -0.001 0.000 0.304 245 V C -0.804 175.456 176.094 0.278 0.000 1.042 245 V CA -0.308 62.088 62.300 0.160 0.000 0.877 245 V CB 1.180 33.041 31.823 0.063 0.000 0.996 245 V HN 0.916 nan 8.190 nan 0.000 0.425 246 F N 1.857 121.835 119.950 0.046 0.000 2.601 246 F HA 1.000 5.527 4.527 -0.001 0.000 0.309 246 F C 0.016 175.841 175.800 0.041 0.000 1.089 246 F CA -0.490 57.536 58.000 0.045 0.000 0.940 246 F CB 1.680 40.705 39.000 0.042 0.000 1.273 246 F HN 1.112 nan 8.300 nan 0.000 0.450 247 G N 1.999 110.784 108.800 -0.026 0.000 2.699 247 G HA2 0.171 4.131 3.960 -0.001 0.000 0.686 247 G HA3 0.171 4.131 3.960 -0.001 0.000 0.686 247 G C -3.465 171.438 174.900 0.004 0.000 1.301 247 G CA -0.727 44.303 45.100 -0.117 0.000 0.816 247 G HN 0.696 nan 8.290 nan 0.000 0.595 248 P HA 0.532 nan 4.420 nan 0.000 0.278 248 P C -0.576 176.638 177.300 -0.143 0.000 1.266 248 P CA -0.693 62.359 63.100 -0.079 0.000 0.807 248 P CB 1.210 32.882 31.700 -0.047 0.000 1.094 249 L N 2.503 123.613 121.223 -0.188 0.000 2.272 249 L HA 0.347 4.686 4.340 -0.001 0.000 0.284 249 L C -1.139 175.526 176.870 -0.343 0.000 1.045 249 L CA -1.197 53.471 54.840 -0.285 0.000 0.842 249 L CB -1.058 40.855 42.059 -0.243 0.000 1.224 249 L HN 0.270 nan 8.230 nan 0.000 0.430 250 Y N 5.283 125.196 120.300 -0.645 0.000 2.336 250 Y HA 0.553 5.102 4.550 -0.001 0.000 0.335 250 Y C -0.802 174.847 175.900 -0.418 0.000 1.046 250 Y CA -0.392 57.387 58.100 -0.535 0.000 1.198 250 Y CB 1.023 39.056 38.460 -0.712 0.000 1.182 250 Y HN 0.347 nan 8.280 nan 0.000 0.502 251 V N 9.259 128.603 119.914 -0.950 0.000 2.407 251 V HA 0.331 4.451 4.120 -0.001 0.000 0.291 251 V C -2.319 173.217 176.094 -0.929 0.000 1.018 251 V CA -2.349 59.500 62.300 -0.752 0.000 0.842 251 V CB 1.414 33.032 31.823 -0.341 0.000 0.996 251 V HN 0.749 nan 8.190 nan 0.000 0.426 252 P HA 0.120 nan 4.420 nan 0.000 0.258 252 P C 1.071 178.232 177.300 -0.232 0.000 1.172 252 P CA 1.587 64.408 63.100 -0.465 0.000 0.762 252 P CB 0.355 31.954 31.700 -0.168 0.000 0.764 253 G N 2.990 111.711 108.800 -0.130 0.000 2.184 253 G HA2 -0.317 3.643 3.960 -0.001 0.000 0.264 253 G HA3 -0.317 3.643 3.960 -0.001 0.000 0.264 253 G C 0.935 175.791 174.900 -0.072 0.000 0.975 253 G CA 0.466 45.531 45.100 -0.059 0.000 0.642 253 G HN 0.540 nan 8.290 nan 0.000 0.536 254 K N -0.815 119.510 120.400 -0.125 0.000 2.424 254 K HA 0.179 4.498 4.320 -0.001 0.000 0.200 254 K C 1.447 177.993 176.600 -0.090 0.000 1.279 254 K CA 1.083 57.311 56.287 -0.099 0.000 0.918 254 K CB 0.654 33.092 32.500 -0.104 0.000 1.287 254 K HN 0.531 nan 8.250 nan 0.000 0.502 255 T N -1.688 112.789 114.554 -0.129 0.000 2.919 255 T HA 0.568 4.918 4.350 -0.001 0.000 0.282 255 T C 0.572 175.282 174.700 0.015 0.000 1.020 255 T CA -0.760 61.294 62.100 -0.077 0.000 0.994 255 T CB 1.726 70.522 68.868 -0.121 0.000 1.180 255 T HN 0.096 nan 8.240 nan 0.000 0.566 256 G N -0.908 107.913 108.800 0.035 0.000 2.572 256 G HA2 0.477 4.437 3.960 -0.001 0.000 0.261 256 G HA3 0.477 4.437 3.960 -0.001 0.000 0.261 256 G C 0.473 175.477 174.900 0.173 0.000 1.197 256 G CA -0.277 44.870 45.100 0.078 0.000 0.870 256 G HN 1.284 nan 8.290 nan 0.000 0.548 257 C N -0.222 119.157 119.300 0.131 0.000 2.451 257 C HA 0.560 5.019 4.460 -0.001 0.000 0.391 257 C C 1.563 176.599 174.990 0.077 0.000 1.286 257 C CA -0.982 58.076 59.018 0.066 0.000 1.935 257 C CB 0.379 28.049 27.740 -0.116 0.000 2.188 257 C HN 0.738 nan 8.230 nan 0.000 0.523 258 Y N 0.404 120.705 120.300 0.001 0.000 2.333 258 Y HA -0.035 4.515 4.550 -0.000 0.000 0.290 258 Y C 2.447 178.345 175.900 -0.003 0.000 1.144 258 Y CA 2.512 60.626 58.100 0.024 0.000 1.228 258 Y CB -0.110 38.390 38.460 0.066 0.000 0.985 258 Y HN 0.898 nan 8.280 nan 0.000 0.542 259 E N -1.400 118.841 120.200 0.068 0.000 2.250 259 E HA -0.074 4.275 4.350 -0.001 0.000 0.192 259 E C 2.169 178.753 176.600 -0.027 0.000 0.986 259 E CA 0.790 57.199 56.400 0.016 0.000 0.849 259 E CB -0.413 29.313 29.700 0.043 0.000 0.797 259 E HN 0.462 nan 8.360 nan 0.000 0.482 260 C N 1.083 120.369 119.300 -0.024 0.000 2.396 260 C HA -0.140 4.319 4.460 -0.001 0.000 0.277 260 C C 1.190 176.157 174.990 -0.038 0.000 1.231 260 C CA 0.691 59.696 59.018 -0.022 0.000 1.775 260 C CB -0.613 27.120 27.740 -0.011 0.000 2.036 260 C HN 0.415 nan 8.230 nan 0.000 0.484 274 N N 1.111 119.874 118.700 0.104 0.000 2.485 274 N HA -0.016 4.723 4.740 -0.001 0.000 0.199 274 N C 1.208 176.717 175.510 -0.003 0.000 1.236 274 N CA 0.148 53.337 53.050 0.232 0.000 0.852 274 N CB 0.205 38.838 38.487 0.243 0.000 1.018 274 N HN 0.180 nan 8.380 nan 0.000 0.457 275 I N 0.177 120.713 120.570 -0.057 0.000 3.228 275 I HA -0.002 4.168 4.170 -0.001 0.000 0.279 275 I C 1.653 177.669 176.117 -0.169 0.000 1.221 275 I CA 0.372 61.589 61.300 -0.138 0.000 1.458 275 I CB -0.028 37.931 38.000 -0.069 0.000 1.105 275 I HN -0.019 nan 8.210 nan 0.000 0.445 276 D N 0.197 120.548 120.400 -0.082 0.000 2.084 276 D HA -0.298 4.341 4.640 -0.001 0.000 0.196 276 D C 2.302 178.571 176.300 -0.051 0.000 0.985 276 D CA 1.973 55.947 54.000 -0.043 0.000 0.826 276 D CB -0.344 40.467 40.800 0.018 0.000 0.978 276 D HN 0.574 nan 8.370 nan 0.000 0.456 277 H N 0.238 119.303 119.070 -0.010 0.000 2.489 277 H HA -0.023 4.533 4.556 -0.001 0.000 0.295 277 H C 1.501 176.825 175.328 -0.007 0.000 1.082 277 H CA 1.046 57.090 56.048 -0.007 0.000 1.295 277 H CB -0.083 29.678 29.762 -0.002 0.000 1.380 277 H HN 0.211 nan 8.280 nan 0.000 0.548 278 K N 0.665 120.763 120.400 -0.504 0.000 2.067 278 K HA 0.032 4.352 4.320 -0.001 0.000 0.203 278 K C 2.577 179.093 176.600 -0.140 0.000 1.048 278 K CA 1.042 57.142 56.287 -0.311 0.000 0.954 278 K CB 0.095 32.385 32.500 -0.349 0.000 0.737 278 K HN 0.324 nan 8.250 nan 0.000 0.444 279 I N 0.461 120.953 120.570 -0.129 0.000 2.315 279 I HA -0.210 3.959 4.170 -0.001 0.000 0.248 279 I C 2.295 178.372 176.117 -0.066 0.000 1.117 279 I CA 1.977 63.226 61.300 -0.085 0.000 1.404 279 I CB -0.313 37.637 38.000 -0.083 0.000 1.071 279 I HN -0.076 nan 8.210 nan 0.000 0.419 280 K N 0.921 121.287 120.400 -0.057 0.000 2.097 280 K HA -0.083 4.236 4.320 -0.001 0.000 0.206 280 K C 1.959 178.552 176.600 -0.011 0.000 1.049 280 K CA 1.896 58.160 56.287 -0.038 0.000 0.933 280 K CB -1.408 31.082 32.500 -0.017 0.000 0.717 280 K HN 0.485 nan 8.250 nan 0.000 0.442 281 L N 0.380 121.605 121.223 0.003 0.000 2.005 281 L HA 0.072 4.412 4.340 -0.001 0.000 0.207 281 L C 2.503 179.385 176.870 0.020 0.000 1.072 281 L CA 1.360 56.215 54.840 0.024 0.000 0.744 281 L CB -0.154 41.929 42.059 0.042 0.000 0.895 281 L HN 0.433 nan 8.230 nan 0.000 0.433 282 I N -0.179 120.394 120.570 0.005 0.000 2.151 282 I HA -0.361 3.808 4.170 -0.001 0.000 0.243 282 I C 1.896 178.036 176.117 0.040 0.000 1.080 282 I CA 1.390 62.700 61.300 0.018 0.000 1.339 282 I CB -0.491 37.508 38.000 -0.002 0.000 1.039 282 I HN 0.378 nan 8.210 nan 0.000 0.409 283 N N 0.405 119.110 118.700 0.009 0.000 2.396 283 N HA -0.118 4.622 4.740 -0.001 0.000 0.180 283 N C 1.972 177.522 175.510 0.067 0.000 1.028 283 N CA 1.512 54.569 53.050 0.013 0.000 0.893 283 N CB -0.311 38.132 38.487 -0.073 0.000 0.967 283 N HN 0.415 nan 8.380 nan 0.000 0.440 284 S N 0.207 115.938 115.700 0.051 0.000 2.453 284 S HA 0.036 4.506 4.470 -0.001 0.000 0.231 284 S C 1.615 176.263 174.600 0.079 0.000 1.005 284 S CA 0.426 58.665 58.200 0.065 0.000 0.949 284 S CB 0.008 63.237 63.200 0.047 0.000 0.774 284 S HN 0.216 nan 8.310 nan 0.000 0.510 285 R N -0.268 120.283 120.500 0.085 0.000 2.317 285 R HA 0.296 4.635 4.340 -0.001 0.000 0.208 285 R C -0.210 176.145 176.300 0.091 0.000 0.914 285 R CA -0.358 55.783 56.100 0.068 0.000 1.060 285 R CB -0.155 30.175 30.300 0.050 0.000 1.015 285 R HN 0.484 nan 8.270 nan 0.000 0.498 286 F N 3.024 122.974 119.950 0.001 0.000 2.602 286 F HA -0.023 4.504 4.527 -0.001 0.000 0.385 286 F C -0.081 175.727 175.800 0.013 0.000 1.063 286 F CA 0.382 58.386 58.000 0.007 0.000 1.233 286 F CB 0.365 39.370 39.000 0.008 0.000 1.067 286 F HN -0.289 nan 8.300 nan 0.000 0.564 287 K N 7.481 127.422 120.400 -0.765 0.000 2.397 287 K HA 0.378 4.697 4.320 -0.001 0.000 0.253 287 K C -2.609 173.381 176.600 -1.018 0.000 0.932 287 K CA -1.867 53.984 56.287 -0.727 0.000 0.795 287 K CB 1.788 34.101 32.500 -0.312 0.000 1.159 287 K HN 0.340 nan 8.250 nan 0.000 0.424 288 P HA 0.031 nan 4.420 nan 0.000 0.268 288 P C -1.081 176.119 177.300 -0.165 0.000 1.204 288 P CA -0.243 62.646 63.100 -0.352 0.000 0.768 288 P CB 0.623 32.388 31.700 0.107 0.000 0.842 289 A N 2.332 125.110 122.820 -0.070 0.000 2.478 289 A HA 0.566 4.885 4.320 -0.001 0.000 0.327 289 A C 0.274 177.830 177.584 -0.045 0.000 1.431 289 A CA 0.067 52.069 52.037 -0.058 0.000 1.014 289 A CB -0.230 18.748 19.000 -0.036 0.000 1.143 289 A HN 0.512 nan 8.150 nan 0.000 0.532 290 T N 0.790 115.302 114.554 -0.071 0.000 2.626 290 T HA 0.726 5.075 4.350 -0.001 0.000 0.299 290 T C -2.150 172.559 174.700 0.016 0.000 1.181 290 T CA -0.228 61.825 62.100 -0.079 0.000 1.053 290 T CB 1.007 69.707 68.868 -0.280 0.000 1.566 290 T HN 0.816 nan 8.240 nan 0.000 0.486 291 F N 0.582 120.379 119.950 -0.255 0.000 2.639 291 F HA 0.649 5.175 4.527 -0.001 0.000 0.326 291 F C 0.637 176.318 175.800 -0.199 0.000 1.150 291 F CA -0.688 57.208 58.000 -0.173 0.000 1.057 291 F CB 0.948 39.869 39.000 -0.130 0.000 1.300 291 F HN 0.696 nan 8.300 nan 0.000 0.486 292 A N 6.114 128.775 122.820 -0.265 0.000 1.903 292 A HA -0.109 4.210 4.320 -0.001 0.000 0.219 292 A C -1.011 176.309 177.584 -0.440 0.000 1.191 292 A CA 2.407 54.245 52.037 -0.332 0.000 0.638 292 A CB -1.784 17.065 19.000 -0.253 0.000 0.823 292 A HN 0.622 nan 8.150 nan 0.000 0.451 293 P HA -0.116 nan 4.420 nan 0.000 0.216 293 P C 1.648 178.775 177.300 -0.289 0.000 1.150 293 P CA 1.450 64.248 63.100 -0.503 0.000 0.837 293 P CB -0.165 31.120 31.700 -0.691 0.000 0.786 294 V N 0.095 119.880 119.914 -0.215 0.000 2.261 294 V HA -0.295 3.824 4.120 -0.001 0.000 0.246 294 V C 2.366 178.400 176.094 -0.101 0.000 1.047 294 V CA 2.426 64.681 62.300 -0.075 0.000 1.015 294 V CB -1.624 30.194 31.823 -0.007 0.000 0.642 294 V HN 0.171 nan 8.190 nan 0.000 0.446 295 N N 0.750 119.330 118.700 -0.201 0.000 2.060 295 N HA -0.238 4.501 4.740 -0.001 0.000 0.195 295 N C 1.542 176.945 175.510 -0.178 0.000 1.028 295 N CA 2.135 55.096 53.050 -0.149 0.000 0.861 295 N CB -0.215 38.133 38.487 -0.231 0.000 1.029 295 N HN 0.494 nan 8.380 nan 0.000 0.428 296 N N -0.424 118.084 118.700 -0.320 0.000 2.270 296 N HA -0.064 4.675 4.740 -0.001 0.000 0.181 296 N C 1.615 176.997 175.510 -0.214 0.000 1.016 296 N CA 0.674 53.471 53.050 -0.421 0.000 0.870 296 N CB -0.401 37.792 38.487 -0.491 0.000 0.979 296 N HN 0.108 nan 8.380 nan 0.000 0.431 297 V N 1.281 121.109 119.914 -0.143 0.000 2.270 297 V HA -0.184 3.935 4.120 -0.001 0.000 0.245 297 V C 2.350 178.389 176.094 -0.092 0.000 1.043 297 V CA 1.828 64.074 62.300 -0.090 0.000 1.014 297 V CB -1.000 30.802 31.823 -0.034 0.000 0.645 297 V HN 0.305 nan 8.190 nan 0.000 0.447 298 A N 0.016 122.822 122.820 -0.024 0.000 1.883 298 A HA -0.195 4.124 4.320 -0.001 0.000 0.217 298 A C 2.415 179.973 177.584 -0.044 0.000 1.186 298 A CA 2.424 54.478 52.037 0.027 0.000 0.624 298 A CB -0.917 18.170 19.000 0.145 0.000 0.822 298 A HN 0.596 nan 8.150 nan 0.000 0.444 299 A N -0.382 122.419 122.820 -0.032 0.000 1.902 299 A HA 0.183 4.502 4.320 -0.001 0.000 0.217 299 A C 2.509 180.060 177.584 -0.055 0.000 1.181 299 A CA 2.108 54.138 52.037 -0.013 0.000 0.623 299 A CB -1.000 18.015 19.000 0.025 0.000 0.818 299 A HN 1.064 nan 8.150 nan 0.000 0.443 300 A N -0.175 122.588 122.820 -0.096 0.000 1.858 300 A HA -0.038 4.281 4.320 -0.001 0.000 0.216 300 A C 2.159 179.631 177.584 -0.186 0.000 1.190 300 A CA 1.531 53.508 52.037 -0.100 0.000 0.617 300 A CB -0.638 18.308 19.000 -0.091 0.000 0.827 300 A HN 0.462 nan 8.150 nan 0.000 0.443 301 L N -0.931 120.074 121.223 -0.364 0.000 2.141 301 L HA -0.185 4.154 4.340 -0.001 0.000 0.209 301 L C 2.796 179.285 176.870 -0.635 0.000 1.094 301 L CA 1.050 55.483 54.840 -0.678 0.000 0.763 301 L CB -0.695 40.573 42.059 -1.318 0.000 0.908 301 L HN 0.684 nan 8.230 nan 0.000 0.437 302 C N 0.353 119.414 119.300 -0.398 0.000 2.413 302 C HA -0.197 4.262 4.460 -0.001 0.000 0.276 302 C C 3.147 178.135 174.990 -0.003 0.000 1.236 302 C CA 1.005 59.995 59.018 -0.047 0.000 1.735 302 C CB -0.707 27.070 27.740 0.062 0.000 2.031 302 C HN 0.572 nan 8.230 nan 0.000 0.474 303 A N 0.485 123.292 122.820 -0.021 0.000 1.908 303 A HA 0.065 4.384 4.320 -0.001 0.000 0.218 303 A C 2.521 180.122 177.584 0.029 0.000 1.181 303 A CA 2.468 54.518 52.037 0.020 0.000 0.627 303 A CB -1.270 17.741 19.000 0.018 0.000 0.818 303 A HN 0.951 nan 8.150 nan 0.000 0.445 304 A N -0.072 122.740 122.820 -0.013 0.000 1.908 304 A HA -0.228 4.091 4.320 -0.001 0.000 0.218 304 A C 1.788 179.395 177.584 0.040 0.000 1.181 304 A CA 2.110 54.157 52.037 0.016 0.000 0.627 304 A CB -0.693 18.293 19.000 -0.023 0.000 0.818 304 A HN 0.451 nan 8.150 nan 0.000 0.445 305 D N -0.636 119.791 120.400 0.046 0.000 2.178 305 D HA -0.073 4.566 4.640 -0.001 0.000 0.201 305 D C 1.989 178.351 176.300 0.104 0.000 0.980 305 D CA 1.146 55.197 54.000 0.085 0.000 0.842 305 D CB -0.197 40.699 40.800 0.161 0.000 0.948 305 D HN 0.218 nan 8.370 nan 0.000 0.472 306 V N 0.666 120.646 119.914 0.110 0.000 2.307 306 V HA -0.182 3.938 4.120 -0.001 0.000 0.245 306 V C 2.422 178.612 176.094 0.160 0.000 1.045 306 V CA 1.047 63.439 62.300 0.154 0.000 1.024 306 V CB -0.287 31.614 31.823 0.130 0.000 0.651 306 V HN 0.194 nan 8.190 nan 0.000 0.449 307 I N -0.382 120.265 120.570 0.128 0.000 2.226 307 I HA -0.252 3.917 4.170 -0.001 0.000 0.245 307 I C 2.518 178.706 176.117 0.118 0.000 1.100 307 I CA 1.639 63.031 61.300 0.154 0.000 1.374 307 I CB -0.386 37.751 38.000 0.227 0.000 1.057 307 I HN 0.260 nan 8.210 nan 0.000 0.413 308 K N 0.110 120.506 120.400 -0.006 0.000 2.057 308 K HA -0.168 4.152 4.320 -0.001 0.000 0.206 308 K C 2.121 178.619 176.600 -0.169 0.000 1.050 308 K CA 1.377 57.470 56.287 -0.324 0.000 0.935 308 K CB -0.298 31.969 32.500 -0.388 0.000 0.715 308 K HN 0.116 nan 8.250 nan 0.000 0.439 309 F N 1.950 121.813 119.950 -0.145 0.000 2.069 309 F HA -0.203 4.323 4.527 -0.001 0.000 0.298 309 F C 1.852 177.597 175.800 -0.092 0.000 1.113 309 F CA 1.460 59.393 58.000 -0.111 0.000 1.214 309 F CB -0.234 38.724 39.000 -0.070 0.000 0.978 309 F HN -0.121 nan 8.300 nan 0.000 0.474 310 I N -0.101 120.358 120.570 -0.185 0.000 2.286 310 I HA -0.143 4.027 4.170 -0.001 0.000 0.245 310 I C 2.680 178.667 176.117 -0.217 0.000 1.104 310 I CA 1.412 62.558 61.300 -0.256 0.000 1.397 310 I CB -1.132 36.829 38.000 -0.065 0.000 1.072 310 I HN 0.272 nan 8.210 nan 0.000 0.417 311 G N -0.375 108.352 108.800 -0.123 0.000 2.484 311 G HA2 -0.156 3.804 3.960 -0.001 0.000 0.218 311 G HA3 -0.156 3.804 3.960 -0.001 0.000 0.218 311 G C 1.038 175.881 174.900 -0.096 0.000 1.130 311 G CA 0.284 45.329 45.100 -0.090 0.000 0.784 311 G HN 0.373 nan 8.290 nan 0.000 0.543 312 K N -1.857 118.431 120.400 -0.187 0.000 3.341 312 K HA -0.282 4.037 4.320 -0.001 0.000 0.305 312 K C 1.040 177.541 176.600 -0.164 0.000 1.270 312 K CA 1.118 57.280 56.287 -0.208 0.000 0.897 312 K CB -1.930 30.451 32.500 -0.198 0.000 1.264 312 K HN 0.771 nan 8.250 nan 0.000 0.468 313 Y N -2.274 117.889 120.300 -0.229 0.000 2.497 313 Y HA 0.435 4.984 4.550 -0.001 0.000 0.265 313 Y C 0.601 176.371 175.900 -0.216 0.000 1.111 313 Y CA 0.122 58.083 58.100 -0.232 0.000 1.288 313 Y CB 0.708 39.006 38.460 -0.269 0.000 1.082 313 Y HN 0.019 nan 8.280 nan 0.000 0.536 314 S N -0.028 115.275 115.700 -0.662 0.000 2.547 314 S HA 0.248 4.717 4.470 -0.001 0.000 0.270 314 S C -1.661 172.720 174.600 -0.365 0.000 1.150 314 S CA -0.912 56.989 58.200 -0.498 0.000 0.850 314 S CB 1.454 64.171 63.200 -0.805 0.000 1.118 314 S HN 0.378 nan 8.310 nan 0.000 0.461 315 E N 2.571 122.659 120.200 -0.187 0.000 2.299 315 E HA 0.335 4.684 4.350 -0.001 0.000 0.272 315 E C -2.305 174.240 176.600 -0.091 0.000 1.043 315 E CA -1.679 54.656 56.400 -0.107 0.000 0.895 315 E CB 0.462 30.133 29.700 -0.048 0.000 1.011 315 E HN 0.258 nan 8.360 nan 0.000 0.432 316 P HA -0.092 nan 4.420 nan 0.000 0.265 316 P C 0.327 177.641 177.300 0.023 0.000 1.187 316 P CA 0.306 63.404 63.100 -0.005 0.000 0.766 316 P CB 0.560 32.273 31.700 0.021 0.000 0.820 317 L N 1.721 123.000 121.223 0.093 0.000 2.141 317 L HA -0.135 4.205 4.340 -0.001 0.000 0.209 317 L C 1.779 178.657 176.870 0.012 0.000 1.094 317 L CA 1.947 56.848 54.840 0.101 0.000 0.763 317 L CB -0.699 41.504 42.059 0.239 0.000 0.908 317 L HN 0.437 nan 8.230 nan 0.000 0.437 318 S N -0.737 114.962 115.700 -0.002 0.000 2.614 318 S HA 0.221 4.690 4.470 -0.001 0.000 0.230 318 S C 0.548 175.069 174.600 -0.132 0.000 0.952 318 S CA -0.513 57.586 58.200 -0.168 0.000 0.949 318 S CB -0.622 62.395 63.200 -0.306 0.000 0.786 318 S HN 0.176 nan 8.310 nan 0.000 0.478 319 L N 2.736 123.902 121.223 -0.094 0.000 2.513 319 L HA 0.142 4.481 4.340 -0.001 0.000 0.272 319 L C 0.407 177.220 176.870 -0.095 0.000 1.187 319 L CA -0.111 54.668 54.840 -0.102 0.000 0.895 319 L CB -0.308 41.705 42.059 -0.077 0.000 1.147 319 L HN 0.381 nan 8.230 nan 0.000 0.483 320 N N 1.878 120.522 118.700 -0.094 0.000 2.713 320 N HA -0.198 4.542 4.740 -0.001 0.000 0.251 320 N C -0.465 174.988 175.510 -0.096 0.000 1.117 320 N CA 1.212 54.215 53.050 -0.078 0.000 0.770 320 N CB -0.762 37.688 38.487 -0.062 0.000 1.137 320 N HN 0.648 nan 8.380 nan 0.000 0.566 321 K N 0.042 120.367 120.400 -0.125 0.000 2.498 321 K HA 0.421 4.740 4.320 -0.001 0.000 0.254 321 K C -0.370 176.114 176.600 -0.194 0.000 0.933 321 K CA -0.606 55.586 56.287 -0.158 0.000 0.806 321 K CB 2.624 35.019 32.500 -0.175 0.000 1.301 321 K HN 0.011 nan 8.250 nan 0.000 0.432 322 R N 3.426 123.818 120.500 -0.180 0.000 2.246 322 R HA 0.393 4.732 4.340 -0.001 0.000 0.332 322 R C -1.006 175.172 176.300 -0.203 0.000 0.974 322 R CA -0.382 55.611 56.100 -0.179 0.000 0.837 322 R CB 0.367 30.608 30.300 -0.098 0.000 1.145 322 R HN 0.537 nan 8.270 nan 0.000 0.467 323 I N 3.231 123.592 120.570 -0.349 0.000 2.359 323 I HA 0.393 4.563 4.170 -0.001 0.000 0.294 323 I C 0.689 176.787 176.117 -0.032 0.000 0.987 323 I CA -0.555 60.589 61.300 -0.260 0.000 1.225 323 I CB 2.050 39.750 38.000 -0.500 0.000 1.366 323 I HN 0.663 nan 8.210 nan 0.000 0.466 324 G N 6.364 115.261 108.800 0.162 0.000 2.416 324 G HA2 0.755 4.714 3.960 -0.001 0.000 0.329 324 G HA3 0.755 4.714 3.960 -0.001 0.000 0.329 324 G C -1.043 174.110 174.900 0.422 0.000 1.173 324 G CA -0.387 44.841 45.100 0.212 0.000 0.929 324 G HN 0.395 nan 8.290 nan 0.000 0.475 325 I N 1.581 122.329 120.570 0.296 0.000 2.410 325 I HA 0.289 4.458 4.170 -0.001 0.000 0.286 325 I C -0.086 176.216 176.117 0.308 0.000 1.009 325 I CA -0.656 60.876 61.300 0.385 0.000 1.111 325 I CB 1.401 39.561 38.000 0.267 0.000 1.262 325 I HN 0.451 nan 8.210 nan 0.000 0.443 326 W N 4.060 125.423 121.300 0.105 0.000 2.184 326 W HA 0.189 4.850 4.660 0.001 0.000 0.338 326 W C 1.079 177.651 176.519 0.089 0.000 1.257 326 W CA -0.128 57.272 57.345 0.092 0.000 1.243 326 W CB 1.527 31.031 29.460 0.072 0.000 1.122 326 W HN 0.649 nan 8.180 nan 0.000 0.585 327 S N -1.111 114.733 115.700 0.240 0.000 2.524 327 S HA -0.110 4.360 4.470 -0.001 0.000 0.222 327 S C 0.617 175.325 174.600 0.179 0.000 1.040 327 S CA 0.369 58.687 58.200 0.196 0.000 0.915 327 S CB -0.055 63.262 63.200 0.195 0.000 0.831 327 S HN 0.538 nan 8.310 nan 0.000 0.492 328 D N 1.688 122.200 120.400 0.187 0.000 2.349 328 D HA 0.156 4.795 4.640 -0.001 0.000 0.214 328 D C 0.449 176.835 176.300 0.144 0.000 1.063 328 D CA -0.156 53.928 54.000 0.140 0.000 0.847 328 D CB -0.173 40.687 40.800 0.101 0.000 0.933 328 D HN 0.800 nan 8.370 nan 0.000 0.513 329 E N -0.589 119.721 120.200 0.184 0.000 2.445 329 E HA 0.379 4.728 4.350 -0.001 0.000 0.279 329 E C -1.055 175.619 176.600 0.123 0.000 1.018 329 E CA -1.096 55.372 56.400 0.114 0.000 0.816 329 E CB 0.838 30.572 29.700 0.056 0.000 1.356 329 E HN -0.077 nan 8.360 nan 0.000 0.462 330 I N 1.423 122.029 120.570 0.061 0.000 2.294 330 I HA 0.308 4.478 4.170 -0.001 0.000 0.295 330 I C -0.215 175.914 176.117 0.019 0.000 1.098 330 I CA -0.057 61.279 61.300 0.061 0.000 1.277 330 I CB 0.178 38.203 38.000 0.041 0.000 1.434 330 I HN 0.404 nan 8.210 nan 0.000 0.498 331 K N 7.416 127.855 120.400 0.065 0.000 2.575 331 K HA 0.525 4.845 4.320 -0.001 0.000 0.255 331 K C -1.847 174.846 176.600 0.154 0.000 0.953 331 K CA -0.509 55.758 56.287 -0.033 0.000 0.840 331 K CB 1.918 34.194 32.500 -0.374 0.000 1.303 331 K HN 0.472 nan 8.250 nan 0.000 0.438 332 I N 3.781 124.429 120.570 0.130 0.000 2.465 332 I HA 0.389 4.559 4.170 -0.001 0.000 0.291 332 I C -0.688 175.563 176.117 0.224 0.000 1.014 332 I CA -0.821 60.627 61.300 0.248 0.000 1.093 332 I CB 1.846 39.971 38.000 0.208 0.000 1.267 332 I HN 0.611 nan 8.210 nan 0.000 0.431 333 H N 4.370 123.553 119.070 0.189 0.000 2.894 333 H HA 0.457 5.013 4.556 -0.001 0.000 0.367 333 H C -1.336 174.078 175.328 0.143 0.000 1.144 333 H CA -0.535 55.575 56.048 0.103 0.000 1.180 333 H CB 2.356 32.109 29.762 -0.016 0.000 1.758 333 H HN 0.636 nan 8.280 nan 0.000 0.541 334 S N 3.571 118.971 115.700 -0.500 0.000 2.472 334 S HA 0.227 4.696 4.470 -0.001 0.000 0.303 334 S C -0.404 173.921 174.600 -0.458 0.000 1.099 334 S CA -0.980 57.004 58.200 -0.360 0.000 1.077 334 S CB 2.503 65.565 63.200 -0.230 0.000 1.031 334 S HN 0.693 nan 8.310 nan 0.000 0.487 335 Q N 2.512 122.174 119.800 -0.231 0.000 2.278 335 Q HA 0.225 4.564 4.340 -0.001 0.000 0.257 335 Q C -0.653 175.264 176.000 -0.138 0.000 0.928 335 Q CA -0.623 55.089 55.803 -0.151 0.000 0.932 335 Q CB 0.798 29.490 28.738 -0.075 0.000 1.221 335 Q HN 0.786 nan 8.270 nan 0.000 0.434 336 N N 4.794 123.426 118.700 -0.113 0.000 2.468 336 N HA 0.024 4.764 4.740 -0.001 0.000 0.265 336 N C -0.465 174.989 175.510 -0.094 0.000 1.199 336 N CA 0.487 53.480 53.050 -0.094 0.000 0.928 336 N CB 0.540 38.986 38.487 -0.068 0.000 1.059 336 N HN 0.686 nan 8.380 nan 0.000 0.467 337 M N 2.565 122.110 119.600 -0.092 0.000 2.911 337 M HA 0.212 4.692 4.480 -0.001 0.000 0.381 337 M C 0.672 176.939 176.300 -0.056 0.000 1.287 337 M CA -0.546 54.702 55.300 -0.087 0.000 0.858 337 M CB 0.141 32.682 32.600 -0.098 0.000 1.385 337 M HN 0.340 nan 8.290 nan 0.000 0.504 338 G N 1.106 109.876 108.800 -0.049 0.000 2.594 338 G HA2 0.306 4.265 3.960 -0.001 0.000 0.243 338 G HA3 0.306 4.265 3.960 -0.001 0.000 0.243 338 G C -0.046 174.843 174.900 -0.019 0.000 1.229 338 G CA -0.421 44.659 45.100 -0.034 0.000 0.843 338 G HN 0.500 nan 8.290 nan 0.000 0.578 339 R N -0.331 120.164 120.500 -0.009 0.000 2.537 339 R HA 0.308 4.648 4.340 -0.001 0.000 0.280 339 R C -0.084 176.216 176.300 -0.001 0.000 1.058 339 R CA 0.125 56.228 56.100 0.005 0.000 1.057 339 R CB 0.414 30.721 30.300 0.011 0.000 0.973 339 R HN 0.409 nan 8.270 nan 0.000 0.438 340 S N 4.875 120.577 115.700 0.002 0.000 2.552 340 S HA 0.380 4.850 4.470 -0.001 0.000 0.314 340 S C -1.768 172.834 174.600 0.003 0.000 1.099 340 S CA -1.691 56.508 58.200 -0.002 0.000 1.070 340 S CB 1.649 64.845 63.200 -0.007 0.000 0.998 340 S HN 0.628 nan 8.310 nan 0.000 0.474 341 P HA 0.012 nan 4.420 nan 0.000 0.234 341 P C 0.903 178.205 177.300 0.003 0.000 1.167 341 P CA 0.396 63.498 63.100 0.003 0.000 0.763 341 P CB 0.196 31.896 31.700 0.001 0.000 0.835 342 V N -0.491 119.424 119.914 0.001 0.000 3.596 342 V HA 0.128 4.247 4.120 -0.001 0.000 0.289 342 V C 0.765 176.859 176.094 0.001 0.000 1.336 342 V CA -0.412 61.889 62.300 0.000 0.000 1.137 342 V CB -1.016 30.806 31.823 -0.001 0.000 0.966 342 V HN 0.121 nan 8.190 nan 0.000 0.428 343 C N 0.014 119.316 119.300 0.003 0.000 2.642 343 C HA 0.135 4.595 4.460 -0.001 0.000 0.420 343 C C 2.395 177.388 174.990 0.005 0.000 1.349 343 C CA 0.933 59.954 59.018 0.005 0.000 1.821 343 C CB 0.431 28.177 27.740 0.010 0.000 2.637 343 C HN 0.621 nan 8.230 nan 0.000 0.605 344 S N 2.700 118.403 115.700 0.005 0.000 2.402 344 S HA -0.092 4.378 4.470 -0.001 0.000 0.229 344 S C 1.553 176.154 174.600 0.003 0.000 1.021 344 S CA 1.545 59.748 58.200 0.004 0.000 0.974 344 S CB 0.039 63.243 63.200 0.007 0.000 0.800 344 S HN 0.790 nan 8.310 nan 0.000 0.484 345 V N 0.682 120.599 119.914 0.005 0.000 2.490 345 V HA 0.084 4.204 4.120 -0.001 0.000 0.238 345 V C 1.313 177.408 176.094 0.001 0.000 1.056 345 V CA 0.773 63.072 62.300 -0.001 0.000 1.075 345 V CB -0.371 31.450 31.823 -0.003 0.000 0.746 345 V HN 0.703 nan 8.190 nan 0.000 0.479 346 C N 0.380 119.686 119.300 0.010 0.000 2.335 346 C HA 0.876 5.336 4.460 -0.001 0.000 0.363 346 C C 0.993 176.001 174.990 0.029 0.000 1.198 346 C CA -0.513 58.525 59.018 0.032 0.000 2.279 346 C CB 0.114 27.896 27.740 0.071 0.000 2.334 346 C HN 1.090 nan 8.230 nan 0.000 0.559 347 G N 0.000 108.819 108.800 0.032 0.000 5.446 347 G HA2 0.000 3.959 3.960 -0.001 0.000 0.244 347 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 347 G CA 0.000 45.112 45.100 0.020 0.000 0.502 347 G HN 0.000 nan 8.290 nan 0.000 0.925