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 1o93_1_B DATA FIRST_RESID 17 DATA SEQUENCE GAFMFTSESV GEGHPDKICD QISDAVLDAH LKQDPNAKVA CETVCKTGMV DATA SEQUENCE LLCGEITSMA MIDYQRVVRD TIKHIGYDDS AKGFDFKTCN VLVALEQQSP DATA SEQUENCE XXXXXXXXXX XXEDVGAGDQ GLMFGYATDE TEECMPLTIV LAHKLNTRMA DATA SEQUENCE DLRRSGVLPW LRPDSKTQVT VQYVQDNGAV IPVRVHTIVI SVQHNEDITL DATA SEQUENCE EAMREALKEQ VIKAVVPAKY LDEDTIYHLQ PSGRFVIGGP QGDAGVTGRK DATA SEQUENCE IIVDTYGGWG AHGGGAFSGK DYTKVDRSAA YAARWVAKSL VKAGLCRRVL DATA SEQUENCE VQVSYAIGVA EPLSISIFTY GTSKKTEREL LEVVNKNFDL RPGVIVRDLD DATA SEQUENCE LKKPIYQKTA CYGHFGRSEF PWEVPKKLVF 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 17 G HA2 0.000 nan 3.960 nan 0.000 0.244 17 G HA3 0.000 3.956 3.960 -0.007 0.000 0.244 17 G C 0.000 174.831 174.900 -0.114 0.000 0.946 17 G CA 0.000 45.052 45.100 -0.080 0.000 0.502 18 A N 0.817 123.616 122.820 -0.034 0.000 2.617 18 A HA 0.407 4.723 4.320 -0.007 0.000 0.232 18 A C 0.252 177.934 177.584 0.164 0.000 1.027 18 A CA 1.445 53.518 52.037 0.060 0.000 0.806 18 A CB -0.177 18.888 19.000 0.109 0.000 0.908 18 A HN 1.952 nan 8.150 nan 0.000 0.484 19 F N -0.588 119.436 119.950 0.123 0.000 2.793 19 F HA 0.588 5.110 4.527 -0.007 0.000 0.316 19 F C -1.118 174.784 175.800 0.170 0.000 1.147 19 F CA -1.818 56.241 58.000 0.099 0.000 0.930 19 F CB 0.174 39.208 39.000 0.056 0.000 1.277 19 F HN 0.988 nan 8.300 nan 0.000 0.443 20 M N 2.105 121.804 119.600 0.165 0.000 2.724 20 M HA 0.908 5.383 4.480 -0.007 0.000 0.310 20 M C -2.194 173.982 176.300 -0.206 0.000 1.217 20 M CA -0.616 54.735 55.300 0.085 0.000 0.894 20 M CB 3.258 35.887 32.600 0.048 0.000 1.719 20 M HN 0.676 nan 8.290 nan 0.000 0.479 21 F N -0.281 119.554 119.950 -0.193 0.000 2.619 21 F HA 0.710 5.233 4.527 -0.006 0.000 0.308 21 F C -1.372 174.379 175.800 -0.081 0.000 1.097 21 F CA 0.017 57.819 58.000 -0.330 0.000 0.953 21 F CB 2.700 41.309 39.000 -0.652 0.000 1.287 21 F HN 0.795 nan 8.300 nan 0.000 0.446 22 T N 2.285 116.739 114.554 -0.167 0.000 2.900 22 T HA 0.729 5.075 4.350 -0.007 0.000 0.295 22 T C -1.207 173.552 174.700 0.100 0.000 1.044 22 T CA -0.760 61.339 62.100 -0.001 0.000 0.995 22 T CB 1.887 70.671 68.868 -0.140 0.000 1.072 22 T HN 0.501 nan 8.240 nan 0.000 0.473 23 S N 1.064 116.861 115.700 0.161 0.000 2.618 23 S HA 0.683 5.149 4.470 -0.007 0.000 0.277 23 S C -1.188 173.458 174.600 0.076 0.000 1.138 23 S CA -1.075 57.219 58.200 0.158 0.000 0.844 23 S CB 2.130 65.475 63.200 0.241 0.000 1.127 23 S HN 0.905 nan 8.310 nan 0.000 0.474 24 E N -0.416 119.811 120.200 0.045 0.000 2.433 24 E HA 0.832 5.177 4.350 -0.007 0.000 0.273 24 E C -1.092 175.514 176.600 0.010 0.000 0.950 24 E CA -0.843 55.574 56.400 0.028 0.000 0.796 24 E CB 1.999 31.711 29.700 0.020 0.000 1.330 24 E HN 0.398 nan 8.360 nan 0.000 0.455 25 S N -0.016 115.710 115.700 0.045 0.000 2.565 25 S HA 0.587 5.053 4.470 -0.007 0.000 0.269 25 S C -1.529 173.127 174.600 0.094 0.000 1.153 25 S CA -0.248 58.015 58.200 0.104 0.000 0.835 25 S CB 1.559 64.884 63.200 0.209 0.000 1.122 25 S HN 1.019 nan 8.310 nan 0.000 0.462 26 V N 0.827 120.782 119.914 0.069 0.000 2.914 26 V HA 1.015 5.131 4.120 -0.007 0.000 0.314 26 V C 0.714 176.839 176.094 0.052 0.000 1.084 26 V CA -0.277 62.038 62.300 0.026 0.000 0.963 26 V CB 1.028 32.716 31.823 -0.225 0.000 1.025 26 V HN 1.115 nan 8.190 nan 0.000 0.432 27 G N 0.720 109.590 108.800 0.116 0.000 2.621 27 G HA2 0.395 4.351 3.960 -0.007 0.000 0.271 27 G HA3 0.395 4.351 3.960 -0.007 0.000 0.271 27 G C 0.263 175.150 174.900 -0.021 0.000 1.236 27 G CA -0.142 45.003 45.100 0.076 0.000 0.958 27 G HN 0.925 nan 8.290 nan 0.000 0.512 28 E N -0.337 119.818 120.200 -0.074 0.000 2.338 28 E HA -0.042 4.303 4.350 -0.007 0.000 0.197 28 E C 2.240 178.890 176.600 0.084 0.000 1.007 28 E CA 0.693 57.063 56.400 -0.050 0.000 0.849 28 E CB 0.088 29.781 29.700 -0.012 0.000 0.774 28 E HN 0.505 nan 8.360 nan 0.000 0.506 29 G N 0.137 109.021 108.800 0.140 0.000 2.838 29 G HA2 -0.130 3.826 3.960 -0.007 0.000 0.210 29 G HA3 -0.130 3.826 3.960 -0.007 0.000 0.210 29 G C 0.420 175.500 174.900 0.300 0.000 1.153 29 G CA -0.316 44.961 45.100 0.295 0.000 0.778 29 G HN 0.249 nan 8.290 nan 0.000 0.539 30 H N 1.560 120.722 119.070 0.154 0.000 3.004 30 H HA 0.053 4.605 4.556 -0.007 0.000 0.316 30 H C -1.346 174.042 175.328 0.100 0.000 1.014 30 H CA -1.091 55.041 56.048 0.140 0.000 1.454 30 H CB 1.677 31.502 29.762 0.105 0.000 1.472 30 H HN -0.044 nan 8.280 nan 0.000 0.571 31 P HA -0.227 nan 4.420 nan 0.000 0.219 31 P C 1.047 178.378 177.300 0.053 0.000 1.161 31 P CA 1.701 64.762 63.100 -0.065 0.000 0.909 31 P CB 0.351 31.958 31.700 -0.156 0.000 0.793 32 D N -1.065 119.444 120.400 0.181 0.000 2.117 32 D HA -0.145 4.490 4.640 -0.007 0.000 0.197 32 D C 1.825 178.219 176.300 0.158 0.000 0.987 32 D CA 1.291 55.412 54.000 0.202 0.000 0.829 32 D CB -0.497 40.464 40.800 0.268 0.000 0.961 32 D HN 0.075 nan 8.370 nan 0.000 0.460 33 K N 0.300 120.823 120.400 0.206 0.000 2.288 33 K HA 0.102 4.418 4.320 -0.007 0.000 0.201 33 K C 2.003 178.643 176.600 0.067 0.000 1.048 33 K CA 0.122 56.470 56.287 0.101 0.000 0.956 33 K CB -0.156 32.383 32.500 0.064 0.000 0.746 33 K HN 0.209 nan 8.250 nan 0.000 0.461 34 I N -0.429 120.181 120.570 0.066 0.000 2.315 34 I HA -0.328 3.838 4.170 -0.007 0.000 0.248 34 I C 1.744 177.865 176.117 0.007 0.000 1.117 34 I CA 0.842 62.151 61.300 0.015 0.000 1.404 34 I CB -0.222 37.742 38.000 -0.060 0.000 1.071 34 I HN 0.151 nan 8.210 nan 0.000 0.419 35 C N 0.426 119.739 119.300 0.022 0.000 2.440 35 C HA -0.129 4.327 4.460 -0.007 0.000 0.278 35 C C 2.429 177.441 174.990 0.036 0.000 1.295 35 C CA 0.430 59.464 59.018 0.026 0.000 1.738 35 C CB -0.931 26.827 27.740 0.030 0.000 1.987 35 C HN 0.510 nan 8.230 nan 0.000 0.492 36 D N 0.452 120.881 120.400 0.048 0.000 2.117 36 D HA -0.134 4.502 4.640 -0.007 0.000 0.197 36 D C 2.301 178.639 176.300 0.063 0.000 0.987 36 D CA 1.326 55.364 54.000 0.062 0.000 0.829 36 D CB -0.414 40.434 40.800 0.079 0.000 0.961 36 D HN 0.622 nan 8.370 nan 0.000 0.460 37 Q N 0.066 119.896 119.800 0.048 0.000 2.046 37 Q HA -0.045 4.290 4.340 -0.007 0.000 0.200 37 Q C 2.546 178.571 176.000 0.042 0.000 0.975 37 Q CA 0.684 56.512 55.803 0.042 0.000 0.836 37 Q CB 0.060 28.817 28.738 0.033 0.000 0.896 37 Q HN 0.323 nan 8.270 nan 0.000 0.428 38 I N 0.462 121.053 120.570 0.036 0.000 2.208 38 I HA -0.286 3.880 4.170 -0.007 0.000 0.245 38 I C 2.240 178.395 176.117 0.062 0.000 1.097 38 I CA 0.953 62.279 61.300 0.044 0.000 1.363 38 I CB -0.233 37.787 38.000 0.034 0.000 1.051 38 I HN 0.107 nan 8.210 nan 0.000 0.413 39 S N 0.253 115.985 115.700 0.054 0.000 2.382 39 S HA -0.186 4.280 4.470 -0.007 0.000 0.228 39 S C 1.574 176.212 174.600 0.062 0.000 1.027 39 S CA 1.343 59.574 58.200 0.051 0.000 0.991 39 S CB -0.258 62.961 63.200 0.032 0.000 0.823 39 S HN 0.432 nan 8.310 nan 0.000 0.469 40 D N 1.239 121.684 120.400 0.075 0.000 2.277 40 D HA 0.157 4.793 4.640 -0.007 0.000 0.208 40 D C 2.008 178.380 176.300 0.120 0.000 0.962 40 D CA 0.775 54.839 54.000 0.107 0.000 0.865 40 D CB -0.252 40.631 40.800 0.137 0.000 0.939 40 D HN 0.366 nan 8.370 nan 0.000 0.510 41 A N 0.458 123.331 122.820 0.089 0.000 1.930 41 A HA -0.104 4.211 4.320 -0.007 0.000 0.217 41 A C 2.416 180.065 177.584 0.108 0.000 1.175 41 A CA 0.913 52.995 52.037 0.074 0.000 0.627 41 A CB -0.547 18.480 19.000 0.044 0.000 0.815 41 A HN 0.137 nan 8.150 nan 0.000 0.443 42 V N -0.186 119.809 119.914 0.136 0.000 2.515 42 V HA -0.188 3.928 4.120 -0.007 0.000 0.250 42 V C 2.439 178.668 176.094 0.225 0.000 1.058 42 V CA 1.736 64.160 62.300 0.207 0.000 1.064 42 V CB -0.696 31.271 31.823 0.239 0.000 0.675 42 V HN 0.588 nan 8.190 nan 0.000 0.461 43 L N 0.420 121.733 121.223 0.150 0.000 2.056 43 L HA -0.094 4.242 4.340 -0.007 0.000 0.207 43 L C 1.991 178.997 176.870 0.226 0.000 1.078 43 L CA 1.991 56.918 54.840 0.145 0.000 0.749 43 L CB -0.899 41.213 42.059 0.089 0.000 0.901 43 L HN 0.248 nan 8.230 nan 0.000 0.433 44 D N 0.180 120.705 120.400 0.209 0.000 2.097 44 D HA -0.127 4.509 4.640 -0.007 0.000 0.195 44 D C 2.233 178.612 176.300 0.131 0.000 0.989 44 D CA 1.612 55.717 54.000 0.175 0.000 0.827 44 D CB -0.318 40.551 40.800 0.115 0.000 0.966 44 D HN 0.462 nan 8.370 nan 0.000 0.456 45 A N 0.305 123.191 122.820 0.111 0.000 2.032 45 A HA -0.230 4.085 4.320 -0.007 0.000 0.221 45 A C 1.880 179.463 177.584 -0.002 0.000 1.165 45 A CA 1.457 53.514 52.037 0.033 0.000 0.645 45 A CB -0.672 18.325 19.000 -0.006 0.000 0.807 45 A HN 0.396 nan 8.150 nan 0.000 0.453 46 H N -1.893 117.199 119.070 0.036 0.000 2.431 46 H HA 0.061 4.612 4.556 -0.007 0.000 0.295 46 H C 1.782 177.150 175.328 0.068 0.000 1.038 46 H CA 1.052 57.126 56.048 0.044 0.000 1.360 46 H CB 0.066 29.866 29.762 0.064 0.000 1.433 46 H HN 0.363 nan 8.280 nan 0.000 0.536 47 L N 1.543 122.899 121.223 0.221 0.000 2.131 47 L HA -0.158 4.177 4.340 -0.007 0.000 0.210 47 L C 2.216 179.147 176.870 0.101 0.000 1.092 47 L CA 1.491 56.440 54.840 0.182 0.000 0.759 47 L CB -0.444 41.744 42.059 0.215 0.000 0.903 47 L HN 0.108 nan 8.230 nan 0.000 0.435 48 K N -0.907 119.533 120.400 0.067 0.000 2.209 48 K HA -0.157 4.159 4.320 -0.007 0.000 0.204 48 K C 1.729 178.335 176.600 0.010 0.000 1.048 48 K CA 1.180 57.482 56.287 0.025 0.000 0.940 48 K CB -0.065 32.437 32.500 0.005 0.000 0.729 48 K HN 0.492 nan 8.250 nan 0.000 0.451 49 Q N -0.512 119.292 119.800 0.006 0.000 2.280 49 Q HA 0.035 4.371 4.340 -0.007 0.000 0.228 49 Q C -0.543 175.470 176.000 0.021 0.000 0.857 49 Q CA 0.047 55.846 55.803 -0.007 0.000 0.939 49 Q CB 1.021 29.729 28.738 -0.050 0.000 1.114 49 Q HN 0.031 nan 8.270 nan 0.000 0.514 50 D N -0.305 120.130 120.400 0.057 0.000 2.362 50 D HA 0.142 4.777 4.640 -0.007 0.000 0.232 50 D C -2.496 173.881 176.300 0.129 0.000 1.329 50 D CA -1.558 52.493 54.000 0.085 0.000 0.944 50 D CB 1.337 42.194 40.800 0.096 0.000 1.471 50 D HN -0.235 nan 8.370 nan 0.000 0.533 51 P HA 0.055 nan 4.420 nan 0.000 0.236 51 P C 0.042 177.479 177.300 0.228 0.000 1.172 51 P CA 0.854 64.033 63.100 0.132 0.000 0.759 51 P CB 0.127 31.857 31.700 0.050 0.000 0.843 52 N N -1.366 117.461 118.700 0.211 0.000 2.204 52 N HA 0.214 4.950 4.740 -0.007 0.000 0.219 52 N C 0.068 175.680 175.510 0.170 0.000 1.151 52 N CA -0.323 52.876 53.050 0.248 0.000 0.867 52 N CB 0.249 38.830 38.487 0.157 0.000 1.043 52 N HN -0.020 nan 8.380 nan 0.000 0.516 53 A N 0.962 123.885 122.820 0.172 0.000 2.540 53 A HA 0.130 4.446 4.320 -0.007 0.000 0.239 53 A C 0.149 177.740 177.584 0.011 0.000 1.061 53 A CA 0.445 52.553 52.037 0.119 0.000 0.758 53 A CB 0.224 19.343 19.000 0.198 0.000 0.991 53 A HN 0.043 nan 8.150 nan 0.000 0.502 54 K N 1.913 122.288 120.400 -0.042 0.000 2.268 54 K HA 0.478 4.794 4.320 -0.007 0.000 0.276 54 K C -0.943 175.572 176.600 -0.142 0.000 1.080 54 K CA 0.052 56.267 56.287 -0.120 0.000 0.910 54 K CB 1.091 33.533 32.500 -0.097 0.000 1.163 54 K HN 0.374 nan 8.250 nan 0.000 0.465 55 V N 2.039 121.849 119.914 -0.174 0.000 2.435 55 V HA 0.770 4.885 4.120 -0.007 0.000 0.290 55 V C -0.388 175.612 176.094 -0.157 0.000 1.030 55 V CA -0.932 61.261 62.300 -0.179 0.000 0.881 55 V CB 1.612 33.333 31.823 -0.170 0.000 0.983 55 V HN 0.719 nan 8.190 nan 0.000 0.445 56 A N 4.227 126.968 122.820 -0.132 0.000 3.005 56 A HA 0.662 4.978 4.320 -0.007 0.000 0.308 56 A C -0.434 177.098 177.584 -0.088 0.000 1.173 56 A CA -0.322 51.650 52.037 -0.108 0.000 0.796 56 A CB 0.505 19.445 19.000 -0.100 0.000 1.325 56 A HN 1.201 nan 8.150 nan 0.000 0.467 57 C N 0.672 119.926 119.300 -0.076 0.000 3.080 57 C HA 1.023 5.479 4.460 -0.007 0.000 0.307 57 C C -0.734 174.233 174.990 -0.038 0.000 1.311 57 C CA -0.557 58.427 59.018 -0.057 0.000 1.533 57 C CB 1.427 29.137 27.740 -0.049 0.000 1.970 57 C HN 1.009 nan 8.230 nan 0.000 0.467 58 E N 0.532 120.714 120.200 -0.030 0.000 2.433 58 E HA 0.751 5.096 4.350 -0.007 0.000 0.278 58 E C -1.363 175.232 176.600 -0.008 0.000 0.976 58 E CA -0.436 55.954 56.400 -0.017 0.000 0.793 58 E CB 2.006 31.693 29.700 -0.022 0.000 1.311 58 E HN 0.694 nan 8.360 nan 0.000 0.460 59 T N 0.501 115.057 114.554 0.004 0.000 2.907 59 T HA 0.577 4.923 4.350 -0.007 0.000 0.292 59 T C -0.984 173.725 174.700 0.015 0.000 1.043 59 T CA -0.684 61.424 62.100 0.012 0.000 1.003 59 T CB 1.701 70.583 68.868 0.023 0.000 1.084 59 T HN 0.354 nan 8.240 nan 0.000 0.483 60 V N 1.670 121.597 119.914 0.022 0.000 2.686 60 V HA 0.680 4.796 4.120 -0.007 0.000 0.306 60 V C -0.211 175.913 176.094 0.050 0.000 1.065 60 V CA -0.928 61.387 62.300 0.026 0.000 0.894 60 V CB 1.522 33.353 31.823 0.014 0.000 1.004 60 V HN 1.280 nan 8.190 nan 0.000 0.424 61 C N 2.837 122.176 119.300 0.065 0.000 2.898 61 C HA 0.979 5.435 4.460 -0.007 0.000 0.304 61 C C -0.790 174.259 174.990 0.099 0.000 1.237 61 C CA -1.100 57.993 59.018 0.125 0.000 1.529 61 C CB 1.570 29.419 27.740 0.183 0.000 2.021 61 C HN 1.035 nan 8.230 nan 0.000 0.474 62 K N 1.799 122.253 120.400 0.090 0.000 2.664 62 K HA 0.354 4.669 4.320 -0.007 0.000 0.298 62 K C -0.569 175.965 176.600 -0.109 0.000 1.152 62 K CA 0.155 56.444 56.287 0.002 0.000 1.038 62 K CB 0.693 33.185 32.500 -0.012 0.000 1.342 62 K HN 1.181 nan 8.250 nan 0.000 0.496 63 T N 1.974 116.408 114.554 -0.201 0.000 2.648 63 T HA -0.161 4.185 4.350 -0.007 0.000 0.488 63 T C 0.759 175.109 174.700 -0.584 0.000 0.793 63 T CA 1.283 63.144 62.100 -0.399 0.000 2.554 63 T CB -1.318 67.420 68.868 -0.217 0.000 1.654 63 T HN 1.260 nan 8.240 nan 0.000 0.499 64 G N 1.997 110.034 108.800 -1.272 0.000 2.305 64 G HA2 -0.222 3.734 3.960 -0.007 0.000 0.287 64 G HA3 -0.222 3.734 3.960 -0.007 0.000 0.287 64 G C -0.087 174.618 174.900 -0.326 0.000 1.036 64 G CA 0.514 45.085 45.100 -0.882 0.000 0.887 64 G HN 1.045 nan 8.290 nan 0.000 0.505 65 M N 0.114 119.608 119.600 -0.177 0.000 2.215 65 M HA 0.447 4.923 4.480 -0.007 0.000 0.251 65 M C -1.193 175.184 176.300 0.129 0.000 0.987 65 M CA -0.510 54.790 55.300 0.001 0.000 1.025 65 M CB 1.917 34.494 32.600 -0.038 0.000 2.064 65 M HN -0.027 nan 8.290 nan 0.000 0.473 66 V N 5.447 125.456 119.914 0.157 0.000 2.448 66 V HA 0.541 4.657 4.120 -0.007 0.000 0.295 66 V C -0.676 175.466 176.094 0.080 0.000 1.025 66 V CA -0.635 61.754 62.300 0.148 0.000 0.859 66 V CB 2.059 33.983 31.823 0.169 0.000 0.988 66 V HN 0.783 nan 8.190 nan 0.000 0.431 67 L N 5.695 126.950 121.223 0.054 0.000 2.319 67 L HA 0.579 4.915 4.340 -0.007 0.000 0.281 67 L C -0.839 176.038 176.870 0.011 0.000 1.005 67 L CA -0.521 54.333 54.840 0.024 0.000 0.828 67 L CB 1.381 43.447 42.059 0.012 0.000 1.227 67 L HN 0.558 nan 8.230 nan 0.000 0.415 68 L N 5.066 126.285 121.223 -0.006 0.000 2.265 68 L HA 0.445 4.781 4.340 -0.007 0.000 0.289 68 L C -0.847 175.984 176.870 -0.065 0.000 1.033 68 L CA -0.255 54.568 54.840 -0.029 0.000 0.814 68 L CB 1.062 43.097 42.059 -0.041 0.000 1.203 68 L HN 0.734 nan 8.230 nan 0.000 0.423 69 C N 3.010 122.277 119.300 -0.055 0.000 2.595 69 C HA 1.012 5.467 4.460 -0.007 0.000 0.338 69 C C 0.507 175.453 174.990 -0.074 0.000 1.219 69 C CA -0.321 58.658 59.018 -0.064 0.000 1.811 69 C CB 1.249 28.963 27.740 -0.044 0.000 2.313 69 C HN 1.028 nan 8.230 nan 0.000 0.499 70 G N 1.046 109.799 108.800 -0.077 0.000 2.347 70 G HA2 0.349 4.305 3.960 -0.007 0.000 0.321 70 G HA3 0.349 4.305 3.960 -0.007 0.000 0.321 70 G C -2.079 172.772 174.900 -0.081 0.000 1.412 70 G CA -0.456 44.597 45.100 -0.078 0.000 0.990 70 G HN 0.598 nan 8.290 nan 0.000 0.637 71 E N 0.331 120.485 120.200 -0.076 0.000 2.220 71 E HA 0.512 4.858 4.350 -0.007 0.000 0.256 71 E C -0.405 176.148 176.600 -0.079 0.000 0.881 71 E CA -0.576 55.784 56.400 -0.067 0.000 0.766 71 E CB 1.229 30.895 29.700 -0.057 0.000 1.187 71 E HN 0.826 nan 8.360 nan 0.000 0.419 72 I N 0.236 120.762 120.570 -0.074 0.000 2.468 72 I HA 0.452 4.617 4.170 -0.007 0.000 0.285 72 I C -0.386 175.705 176.117 -0.042 0.000 1.039 72 I CA -0.705 60.535 61.300 -0.100 0.000 1.074 72 I CB 2.009 39.883 38.000 -0.209 0.000 1.228 72 I HN -0.028 nan 8.210 nan 0.000 0.436 73 T N 4.794 119.326 114.554 -0.038 0.000 2.794 73 T HA 0.421 4.767 4.350 -0.007 0.000 0.304 73 T C -0.041 174.680 174.700 0.035 0.000 0.973 73 T CA -0.086 62.016 62.100 0.004 0.000 0.972 73 T CB 0.430 69.292 68.868 -0.009 0.000 0.952 73 T HN 0.751 nan 8.240 nan 0.000 0.509 74 S N 2.919 118.678 115.700 0.097 0.000 2.671 74 S HA 0.717 5.183 4.470 -0.007 0.000 0.277 74 S C -1.066 173.617 174.600 0.138 0.000 1.165 74 S CA -0.867 57.429 58.200 0.162 0.000 0.822 74 S CB 1.619 65.046 63.200 0.377 0.000 1.150 74 S HN 0.671 nan 8.310 nan 0.000 0.479 75 M N 2.824 122.493 119.600 0.115 0.000 2.693 75 M HA 0.661 5.137 4.480 -0.007 0.000 0.224 75 M C -0.989 175.331 176.300 0.034 0.000 1.149 75 M CA -0.071 55.269 55.300 0.067 0.000 0.622 75 M CB 0.551 33.181 32.600 0.051 0.000 1.443 75 M HN 0.741 nan 8.290 nan 0.000 0.431 76 A N 1.953 124.774 122.820 0.002 0.000 2.520 76 A HA 0.774 5.089 4.320 -0.007 0.000 0.298 76 A C -1.209 176.289 177.584 -0.142 0.000 1.051 76 A CA -0.700 51.284 52.037 -0.089 0.000 0.690 76 A CB 1.537 20.440 19.000 -0.161 0.000 1.281 76 A HN 0.627 nan 8.150 nan 0.000 0.402 77 M N 2.316 121.838 119.600 -0.129 0.000 2.094 77 M HA 0.386 4.862 4.480 -0.007 0.000 0.348 77 M C -1.180 174.995 176.300 -0.207 0.000 1.267 77 M CA 0.140 55.364 55.300 -0.125 0.000 1.125 77 M CB 0.173 32.732 32.600 -0.069 0.000 1.527 77 M HN 0.544 nan 8.290 nan 0.000 0.447 78 I N 2.356 122.744 120.570 -0.303 0.000 2.474 78 I HA 0.226 4.392 4.170 -0.007 0.000 0.294 78 I C -0.111 175.758 176.117 -0.413 0.000 1.005 78 I CA -0.366 60.671 61.300 -0.438 0.000 1.113 78 I CB 1.863 39.418 38.000 -0.741 0.000 1.289 78 I HN 0.428 nan 8.210 nan 0.000 0.436 79 D N 4.983 125.216 120.400 -0.278 0.000 2.479 79 D HA 0.124 4.760 4.640 -0.007 0.000 0.218 79 D C 0.621 176.852 176.300 -0.115 0.000 1.131 79 D CA -0.095 53.827 54.000 -0.131 0.000 0.916 79 D CB 0.341 41.111 40.800 -0.049 0.000 1.022 79 D HN 0.361 nan 8.370 nan 0.000 0.515 80 Y N 1.436 121.763 120.300 0.046 0.000 2.256 80 Y HA -0.206 4.339 4.550 -0.007 0.000 0.288 80 Y C 2.417 178.352 175.900 0.058 0.000 1.155 80 Y CA 0.933 59.068 58.100 0.058 0.000 1.203 80 Y CB -0.019 38.479 38.460 0.063 0.000 0.980 80 Y HN 0.390 nan 8.280 nan 0.000 0.530 81 Q N 0.074 119.990 119.800 0.193 0.000 2.084 81 Q HA -0.209 4.126 4.340 -0.007 0.000 0.202 81 Q C 2.401 178.475 176.000 0.123 0.000 0.978 81 Q CA 1.419 57.308 55.803 0.144 0.000 0.844 81 Q CB -0.415 28.392 28.738 0.115 0.000 0.898 81 Q HN 0.505 nan 8.270 nan 0.000 0.426 82 R N 0.574 121.126 120.500 0.088 0.000 2.066 82 R HA -0.119 4.217 4.340 -0.007 0.000 0.232 82 R C 2.350 178.687 176.300 0.061 0.000 1.131 82 R CA 1.558 57.700 56.100 0.070 0.000 0.955 82 R CB -0.151 30.168 30.300 0.031 0.000 0.851 82 R HN 0.253 nan 8.270 nan 0.000 0.432 83 V N -1.741 118.200 119.914 0.045 0.000 2.626 83 V HA -0.075 4.041 4.120 -0.007 0.000 0.252 83 V C 1.891 178.028 176.094 0.073 0.000 1.067 83 V CA 1.386 63.711 62.300 0.043 0.000 1.081 83 V CB -0.097 31.743 31.823 0.029 0.000 0.686 83 V HN 0.108 nan 8.190 nan 0.000 0.468 84 V N 0.700 120.679 119.914 0.108 0.000 2.379 84 V HA -0.052 4.064 4.120 -0.007 0.000 0.243 84 V C 2.915 179.071 176.094 0.103 0.000 1.035 84 V CA 2.208 64.571 62.300 0.105 0.000 1.035 84 V CB -0.718 31.181 31.823 0.127 0.000 0.673 84 V HN 0.436 nan 8.190 nan 0.000 0.457 85 R N 0.128 120.715 120.500 0.144 0.000 2.092 85 R HA -0.144 4.192 4.340 -0.007 0.000 0.231 85 R C 2.001 178.372 176.300 0.119 0.000 1.119 85 R CA 1.617 57.850 56.100 0.221 0.000 0.970 85 R CB -0.383 30.104 30.300 0.311 0.000 0.864 85 R HN 0.477 nan 8.270 nan 0.000 0.440 86 D N -0.302 120.128 120.400 0.050 0.000 2.144 86 D HA -0.094 4.542 4.640 -0.007 0.000 0.200 86 D C 1.715 177.985 176.300 -0.049 0.000 0.978 86 D CA 1.386 55.357 54.000 -0.048 0.000 0.833 86 D CB -0.219 40.570 40.800 -0.019 0.000 0.961 86 D HN 0.142 nan 8.370 nan 0.000 0.470 87 T N 0.650 115.203 114.554 -0.001 0.000 2.821 87 T HA -0.022 4.324 4.350 -0.007 0.000 0.267 87 T C 2.170 176.893 174.700 0.040 0.000 1.046 87 T CA 0.482 62.591 62.100 0.015 0.000 1.139 87 T CB -0.056 68.820 68.868 0.014 0.000 0.871 87 T HN 0.174 nan 8.240 nan 0.000 0.454 88 I N 0.818 121.402 120.570 0.023 0.000 2.315 88 I HA -0.106 4.060 4.170 -0.007 0.000 0.248 88 I C 2.585 178.730 176.117 0.047 0.000 1.117 88 I CA 1.085 62.414 61.300 0.048 0.000 1.404 88 I CB -0.289 37.748 38.000 0.061 0.000 1.071 88 I HN 0.172 nan 8.210 nan 0.000 0.419 89 K N 0.720 121.016 120.400 -0.174 0.000 2.025 89 K HA -0.281 4.034 4.320 -0.007 0.000 0.207 89 K C 2.302 178.774 176.600 -0.212 0.000 1.049 89 K CA 1.792 57.791 56.287 -0.481 0.000 0.933 89 K CB -0.230 31.612 32.500 -1.095 0.000 0.714 89 K HN 0.306 nan 8.250 nan 0.000 0.438 90 H N 0.604 119.557 119.070 -0.195 0.000 2.352 90 H HA -0.086 4.465 4.556 -0.007 0.000 0.299 90 H C 1.777 177.050 175.328 -0.092 0.000 1.097 90 H CA 2.256 58.232 56.048 -0.120 0.000 1.311 90 H CB -0.099 29.616 29.762 -0.077 0.000 1.377 90 H HN 0.230 nan 8.280 nan 0.000 0.504 91 I N -0.758 119.795 120.570 -0.028 0.000 2.454 91 I HA -0.091 4.075 4.170 -0.007 0.000 0.254 91 I C 1.752 177.708 176.117 -0.269 0.000 1.156 91 I CA 1.249 62.495 61.300 -0.090 0.000 1.433 91 I CB -0.038 38.000 38.000 0.063 0.000 1.082 91 I HN 0.679 nan 8.210 nan 0.000 0.432 92 G N -0.393 108.256 108.800 -0.251 0.000 2.159 92 G HA2 -0.231 3.724 3.960 -0.007 0.000 0.170 92 G HA3 -0.231 3.724 3.960 -0.007 0.000 0.170 92 G C -0.212 174.514 174.900 -0.290 0.000 1.007 92 G CA -0.726 44.199 45.100 -0.292 0.000 0.672 92 G HN 0.206 nan 8.290 nan 0.000 0.507 93 Y N 2.298 122.633 120.300 0.058 0.000 2.751 93 Y HA 0.448 4.993 4.550 -0.007 0.000 0.333 93 Y C 1.041 177.131 175.900 0.315 0.000 1.122 93 Y CA -0.490 57.710 58.100 0.168 0.000 1.367 93 Y CB 0.774 39.342 38.460 0.180 0.000 1.242 93 Y HN 0.308 nan 8.280 nan 0.000 0.505 94 D N -2.593 118.042 120.400 0.392 0.000 2.473 94 D HA 0.068 4.704 4.640 -0.007 0.000 0.242 94 D C -0.151 176.305 176.300 0.260 0.000 1.106 94 D CA 0.173 54.452 54.000 0.464 0.000 0.854 94 D CB 0.380 41.419 40.800 0.398 0.000 1.192 94 D HN 0.138 nan 8.370 nan 0.000 0.503 95 D N 0.150 120.678 120.400 0.213 0.000 2.272 95 D HA 0.278 4.914 4.640 -0.007 0.000 0.247 95 D C 0.799 177.188 176.300 0.147 0.000 0.990 95 D CA -0.401 53.684 54.000 0.143 0.000 0.931 95 D CB 2.341 43.208 40.800 0.112 0.000 1.195 95 D HN -0.151 nan 8.370 nan 0.000 0.477 96 S N 0.818 116.572 115.700 0.091 0.000 2.344 96 S HA -0.177 4.289 4.470 -0.007 0.000 0.217 96 S C 1.923 176.569 174.600 0.077 0.000 1.033 96 S CA 1.353 59.593 58.200 0.066 0.000 1.017 96 S CB -0.310 62.910 63.200 0.033 0.000 0.941 96 S HN 0.659 nan 8.310 nan 0.000 0.430 97 A N 1.533 124.398 122.820 0.074 0.000 2.139 97 A HA -0.163 4.153 4.320 -0.007 0.000 0.221 97 A C 1.868 179.517 177.584 0.108 0.000 1.159 97 A CA 1.455 53.537 52.037 0.075 0.000 0.662 97 A CB -0.559 18.481 19.000 0.067 0.000 0.796 97 A HN 0.512 nan 8.150 nan 0.000 0.463 98 K N -1.631 118.866 120.400 0.162 0.000 2.504 98 K HA 0.144 4.460 4.320 -0.007 0.000 0.195 98 K C 1.187 177.971 176.600 0.306 0.000 1.036 98 K CA 0.510 56.947 56.287 0.249 0.000 0.984 98 K CB -0.158 32.537 32.500 0.326 0.000 0.788 98 K HN 0.711 nan 8.250 nan 0.000 0.488 99 G N 0.571 109.473 108.800 0.171 0.000 2.159 99 G HA2 -0.244 3.712 3.960 -0.007 0.000 0.227 99 G HA3 -0.244 3.712 3.960 -0.007 0.000 0.227 99 G C -0.204 174.656 174.900 -0.066 0.000 0.986 99 G CA -0.468 44.664 45.100 0.054 0.000 0.651 99 G HN 0.218 nan 8.290 nan 0.000 0.523 100 F N -0.111 119.808 119.950 -0.052 0.000 2.680 100 F HA 0.509 5.032 4.527 -0.007 0.000 0.315 100 F C -1.861 174.011 175.800 0.119 0.000 1.099 100 F CA -1.111 56.820 58.000 -0.115 0.000 1.033 100 F CB 2.065 40.706 39.000 -0.597 0.000 1.285 100 F HN -0.011 nan 8.300 nan 0.000 0.457 101 D N 3.329 123.958 120.400 0.380 0.000 2.602 101 D HA 0.218 4.853 4.640 -0.007 0.000 0.245 101 D C 0.564 177.032 176.300 0.280 0.000 1.325 101 D CA -0.503 53.677 54.000 0.300 0.000 0.952 101 D CB 0.752 41.614 40.800 0.104 0.000 1.317 101 D HN 0.250 nan 8.370 nan 0.000 0.577 102 F N 3.404 123.488 119.950 0.224 0.000 2.287 102 F HA -0.040 4.483 4.527 -0.007 0.000 0.301 102 F C 1.332 177.207 175.800 0.125 0.000 1.069 102 F CA 0.966 59.068 58.000 0.171 0.000 1.372 102 F CB -0.415 38.664 39.000 0.132 0.000 1.056 102 F HN 0.178 nan 8.300 nan 0.000 0.523 103 K N 0.122 120.126 120.400 -0.660 0.000 2.305 103 K HA 0.041 4.357 4.320 -0.007 0.000 0.199 103 K C 1.768 178.257 176.600 -0.184 0.000 1.047 103 K CA 1.376 57.355 56.287 -0.512 0.000 0.976 103 K CB -0.211 31.912 32.500 -0.628 0.000 0.765 103 K HN 0.542 nan 8.250 nan 0.000 0.474 104 T N -1.986 112.505 114.554 -0.104 0.000 2.959 104 T HA 0.067 4.413 4.350 -0.007 0.000 0.254 104 T C 1.333 176.027 174.700 -0.011 0.000 1.003 104 T CA -0.389 61.682 62.100 -0.049 0.000 0.950 104 T CB -0.823 68.014 68.868 -0.053 0.000 1.090 104 T HN 0.282 nan 8.240 nan 0.000 0.503 105 C N 2.513 121.838 119.300 0.042 0.000 2.703 105 C HA 0.502 4.958 4.460 -0.007 0.000 0.411 105 C C 0.378 175.406 174.990 0.064 0.000 1.290 105 C CA -1.347 57.703 59.018 0.053 0.000 2.054 105 C CB -1.404 26.474 27.740 0.230 0.000 2.732 105 C HN 0.459 nan 8.230 nan 0.000 0.650 106 N N 0.807 119.528 118.700 0.034 0.000 2.411 106 N HA 0.448 5.184 4.740 -0.007 0.000 0.259 106 N C -0.760 174.796 175.510 0.076 0.000 1.103 106 N CA -0.176 52.897 53.050 0.038 0.000 0.954 106 N CB 1.070 39.561 38.487 0.006 0.000 1.085 106 N HN 0.637 nan 8.380 nan 0.000 0.485 107 V N 4.599 124.560 119.914 0.079 0.000 2.257 107 V HA 0.204 4.320 4.120 -0.007 0.000 0.269 107 V C -0.158 175.972 176.094 0.059 0.000 1.040 107 V CA -0.593 61.760 62.300 0.089 0.000 0.813 107 V CB -0.012 31.876 31.823 0.109 0.000 1.065 107 V HN 0.549 nan 8.190 nan 0.000 0.457 108 L N 5.132 126.381 121.223 0.043 0.000 2.283 108 L HA 0.438 4.774 4.340 -0.007 0.000 0.287 108 L C -0.234 176.638 176.870 0.004 0.000 1.073 108 L CA -0.414 54.439 54.840 0.020 0.000 0.822 108 L CB 1.121 43.187 42.059 0.011 0.000 1.186 108 L HN 0.294 nan 8.230 nan 0.000 0.436 109 V N 3.349 123.258 119.914 -0.009 0.000 2.348 109 V HA 0.306 4.422 4.120 -0.007 0.000 0.270 109 V C 0.866 176.912 176.094 -0.080 0.000 1.037 109 V CA -0.127 62.136 62.300 -0.060 0.000 0.872 109 V CB 1.180 32.958 31.823 -0.075 0.000 1.002 109 V HN 0.891 nan 8.190 nan 0.000 0.464 110 A N 5.817 128.584 122.820 -0.089 0.000 2.630 110 A HA 0.386 4.702 4.320 -0.007 0.000 0.290 110 A C 0.285 177.805 177.584 -0.107 0.000 1.267 110 A CA -0.208 51.782 52.037 -0.077 0.000 0.950 110 A CB 0.038 19.007 19.000 -0.052 0.000 1.144 110 A HN 0.613 nan 8.150 nan 0.000 0.527 111 L N 1.170 122.285 121.223 -0.178 0.000 2.416 111 L HA 0.273 4.609 4.340 -0.007 0.000 0.272 111 L C -0.664 176.113 176.870 -0.155 0.000 1.161 111 L CA 0.662 55.366 54.840 -0.228 0.000 0.845 111 L CB 0.632 42.393 42.059 -0.497 0.000 1.119 111 L HN 0.313 nan 8.230 nan 0.000 0.464 112 E N 5.586 125.724 120.200 -0.103 0.000 2.113 112 E HA 0.240 4.585 4.350 -0.007 0.000 0.273 112 E C -0.833 175.752 176.600 -0.025 0.000 0.924 112 E CA -0.303 56.066 56.400 -0.052 0.000 0.764 112 E CB 1.891 31.566 29.700 -0.041 0.000 1.104 112 E HN 0.490 nan 8.360 nan 0.000 0.406 113 Q N 3.018 122.829 119.800 0.018 0.000 2.327 113 Q HA 0.209 4.544 4.340 -0.007 0.000 0.270 113 Q C -0.571 175.466 176.000 0.062 0.000 1.022 113 Q CA -0.448 55.396 55.803 0.068 0.000 0.773 113 Q CB 1.225 30.068 28.738 0.175 0.000 1.251 113 Q HN 0.373 nan 8.270 nan 0.000 0.457 114 Q N 0.619 120.447 119.800 0.047 0.000 2.442 114 Q HA 0.292 4.627 4.340 -0.007 0.000 0.175 114 Q C 0.393 176.425 176.000 0.055 0.000 1.096 114 Q CA 0.273 56.100 55.803 0.039 0.000 1.009 114 Q CB 0.453 29.204 28.738 0.022 0.000 2.678 114 Q HN 0.660 nan 8.270 nan 0.000 0.509 115 S N -1.760 113.965 115.700 0.043 0.000 3.330 115 S HA 0.284 4.750 4.470 -0.007 0.000 0.259 115 S C -2.339 172.285 174.600 0.041 0.000 1.095 115 S CA -0.262 57.966 58.200 0.047 0.000 0.841 115 S CB -0.246 62.977 63.200 0.039 0.000 0.890 115 S HN 0.485 nan 8.310 nan 0.000 0.446 130 D N 1.006 121.436 120.400 0.050 0.000 2.894 130 D HA 0.208 4.844 4.640 -0.007 0.000 0.273 130 D C 1.213 177.538 176.300 0.043 0.000 1.328 130 D CA 0.112 54.142 54.000 0.050 0.000 0.845 130 D CB 0.888 41.714 40.800 0.043 0.000 1.072 130 D HN 0.053 nan 8.370 nan 0.000 0.484 131 V N 0.598 120.537 119.914 0.042 0.000 2.215 131 V HA 0.065 4.180 4.120 -0.007 0.000 0.246 131 V C 1.356 177.464 176.094 0.023 0.000 1.047 131 V CA 1.466 63.785 62.300 0.031 0.000 0.999 131 V CB -0.987 30.854 31.823 0.029 0.000 0.635 131 V HN 0.557 nan 8.190 nan 0.000 0.450 132 G N -0.980 107.832 108.800 0.020 0.000 3.162 132 G HA2 0.447 4.402 3.960 -0.007 0.000 0.599 132 G HA3 0.447 4.402 3.960 -0.007 0.000 0.599 132 G C -0.551 174.341 174.900 -0.014 0.000 1.335 132 G CA -0.550 44.560 45.100 0.017 0.000 1.091 132 G HN 1.046 nan 8.290 nan 0.000 0.570 133 A N 1.184 123.991 122.820 -0.022 0.000 2.566 133 A HA 0.610 4.926 4.320 -0.007 0.000 0.245 133 A C 1.332 178.873 177.584 -0.072 0.000 1.056 133 A CA 1.093 53.068 52.037 -0.103 0.000 0.757 133 A CB 0.447 19.367 19.000 -0.133 0.000 0.979 133 A HN 2.229 nan 8.150 nan 0.000 0.508 134 G N 2.309 111.048 108.800 -0.102 0.000 2.390 134 G HA2 0.489 4.444 3.960 -0.007 0.000 0.270 134 G HA3 0.489 4.444 3.960 -0.007 0.000 0.270 134 G C -0.638 174.221 174.900 -0.068 0.000 1.211 134 G CA 0.018 45.073 45.100 -0.074 0.000 0.842 134 G HN 0.976 nan 8.290 nan 0.000 0.519 135 D N 0.548 120.924 120.400 -0.039 0.000 7.535 135 D HA -0.136 4.499 4.640 -0.007 0.000 0.259 135 D C 0.173 176.469 176.300 -0.006 0.000 2.071 135 D CA 0.623 54.608 54.000 -0.025 0.000 1.897 135 D CB 0.115 40.895 40.800 -0.034 0.000 0.821 135 D HN 0.438 nan 8.370 nan 0.000 0.521 136 Q N 0.471 120.278 119.800 0.011 0.000 2.658 136 Q HA 0.232 4.568 4.340 -0.007 0.000 0.367 136 Q C 0.819 176.839 176.000 0.034 0.000 1.107 136 Q CA 1.522 57.343 55.803 0.030 0.000 1.128 136 Q CB 0.505 29.255 28.738 0.021 0.000 1.099 136 Q HN 0.643 nan 8.270 nan 0.000 0.418 137 G N 1.179 110.019 108.800 0.067 0.000 2.684 137 G HA2 0.582 4.537 3.960 -0.007 0.000 0.290 137 G HA3 0.582 4.537 3.960 -0.007 0.000 0.290 137 G C -1.925 173.007 174.900 0.054 0.000 1.425 137 G CA -0.619 44.518 45.100 0.062 0.000 0.822 137 G HN 0.426 nan 8.290 nan 0.000 0.482 138 L N 0.383 121.598 121.223 -0.013 0.000 2.568 138 L HA 0.760 5.096 4.340 -0.007 0.000 0.262 138 L C -1.102 175.596 176.870 -0.286 0.000 0.980 138 L CA -0.527 54.215 54.840 -0.162 0.000 0.882 138 L CB 1.531 43.468 42.059 -0.203 0.000 1.198 138 L HN 0.470 nan 8.230 nan 0.000 0.425 139 M N 4.240 123.708 119.600 -0.221 0.000 2.367 139 M HA 0.606 5.082 4.480 -0.007 0.000 0.339 139 M C -0.860 175.247 176.300 -0.322 0.000 1.177 139 M CA 0.161 55.362 55.300 -0.165 0.000 1.068 139 M CB 1.375 34.008 32.600 0.054 0.000 1.602 139 M HN 0.323 nan 8.290 nan 0.000 0.457 140 F N -0.180 119.830 119.950 0.101 0.000 2.507 140 F HA 0.843 5.366 4.527 -0.008 0.000 0.327 140 F C 0.675 176.548 175.800 0.121 0.000 1.068 140 F CA -0.875 57.191 58.000 0.109 0.000 0.965 140 F CB 2.018 41.087 39.000 0.116 0.000 1.192 140 F HN 0.559 nan 8.300 nan 0.000 0.476 141 G N 0.764 109.740 108.800 0.293 0.000 2.638 141 G HA2 0.546 4.501 3.960 -0.007 0.000 0.302 141 G HA3 0.546 4.501 3.960 -0.007 0.000 0.302 141 G C -2.644 172.288 174.900 0.053 0.000 1.365 141 G CA -0.610 44.574 45.100 0.140 0.000 0.987 141 G HN 0.533 nan 8.290 nan 0.000 0.495 142 Y N 0.589 120.673 120.300 -0.360 0.000 2.534 142 Y HA 0.746 5.292 4.550 -0.006 0.000 0.345 142 Y C -0.622 175.121 175.900 -0.263 0.000 1.031 142 Y CA -0.487 57.333 58.100 -0.467 0.000 1.022 142 Y CB 2.416 40.303 38.460 -0.954 0.000 1.292 142 Y HN 1.108 nan 8.280 nan 0.000 0.459 143 A N 2.746 124.982 122.820 -0.973 0.000 2.594 143 A HA 0.655 4.971 4.320 -0.007 0.000 0.296 143 A C -1.461 175.668 177.584 -0.758 0.000 1.061 143 A CA -0.163 51.518 52.037 -0.594 0.000 0.689 143 A CB 1.650 20.507 19.000 -0.238 0.000 1.280 143 A HN 0.827 nan 8.150 nan 0.000 0.406 144 T N -0.113 114.177 114.554 -0.439 0.000 2.923 144 T HA 0.501 4.847 4.350 -0.007 0.000 0.311 144 T C -0.621 173.993 174.700 -0.144 0.000 1.183 144 T CA 0.230 62.143 62.100 -0.311 0.000 1.020 144 T CB 1.377 70.041 68.868 -0.340 0.000 1.165 144 T HN 0.872 nan 8.240 nan 0.000 0.482 145 D N 2.087 122.435 120.400 -0.086 0.000 2.324 145 D HA -0.028 4.607 4.640 -0.007 0.000 0.235 145 D C 1.241 177.535 176.300 -0.009 0.000 1.095 145 D CA 0.066 54.047 54.000 -0.032 0.000 0.871 145 D CB -0.060 40.733 40.800 -0.012 0.000 0.906 145 D HN 0.890 nan 8.370 nan 0.000 0.522 146 E N 0.472 120.658 120.200 -0.024 0.000 2.409 146 E HA -0.102 4.244 4.350 -0.007 0.000 0.198 146 E C 0.063 176.677 176.600 0.023 0.000 1.024 146 E CA 0.676 57.080 56.400 0.006 0.000 0.861 146 E CB -0.378 29.321 29.700 -0.001 0.000 0.788 146 E HN 0.321 nan 8.360 nan 0.000 0.521 147 T N -2.141 112.424 114.554 0.019 0.000 2.883 147 T HA 0.180 4.526 4.350 -0.007 0.000 0.301 147 T C 0.572 175.299 174.700 0.045 0.000 1.158 147 T CA -0.506 61.620 62.100 0.044 0.000 1.007 147 T CB 1.789 70.684 68.868 0.044 0.000 1.186 147 T HN 0.152 nan 8.240 nan 0.000 0.499 148 E N 0.484 120.716 120.200 0.053 0.000 2.268 148 E HA -0.164 4.182 4.350 -0.007 0.000 0.195 148 E C 1.100 177.734 176.600 0.055 0.000 0.995 148 E CA 1.183 57.611 56.400 0.047 0.000 0.836 148 E CB -0.279 29.447 29.700 0.042 0.000 0.763 148 E HN 0.742 nan 8.360 nan 0.000 0.491 149 E N -0.143 120.099 120.200 0.070 0.000 2.347 149 E HA 0.031 4.377 4.350 -0.007 0.000 0.196 149 E C 0.263 176.929 176.600 0.110 0.000 1.008 149 E CA 0.766 57.224 56.400 0.096 0.000 0.852 149 E CB -0.106 29.669 29.700 0.125 0.000 0.783 149 E HN 0.347 nan 8.360 nan 0.000 0.505 150 C N 0.425 119.770 119.300 0.074 0.000 4.549 150 C HA -0.154 4.302 4.460 -0.007 0.000 0.290 150 C C -0.174 174.856 174.990 0.066 0.000 1.328 150 C CA -0.005 59.038 59.018 0.042 0.000 2.002 150 C CB -2.057 25.711 27.740 0.047 0.000 1.238 150 C HN 0.351 nan 8.230 nan 0.000 0.780 151 M N -0.893 118.767 119.600 0.100 0.000 2.572 151 M HA 0.456 4.932 4.480 -0.007 0.000 0.299 151 M C -2.516 173.815 176.300 0.051 0.000 1.205 151 M CA -2.356 53.047 55.300 0.173 0.000 0.876 151 M CB 1.373 34.142 32.600 0.282 0.000 1.728 151 M HN -0.289 nan 8.290 nan 0.000 0.458 152 P HA -0.014 nan 4.420 nan 0.000 0.264 152 P C 0.855 178.126 177.300 -0.049 0.000 1.183 152 P CA -0.062 62.885 63.100 -0.255 0.000 0.763 152 P CB 0.405 31.894 31.700 -0.351 0.000 0.807 153 L N 4.506 125.701 121.223 -0.047 0.000 2.042 153 L HA -0.191 4.144 4.340 -0.007 0.000 0.210 153 L C 2.304 179.204 176.870 0.049 0.000 1.076 153 L CA 2.419 57.245 54.840 -0.024 0.000 0.749 153 L CB -1.555 40.405 42.059 -0.164 0.000 0.893 153 L HN 0.380 nan 8.230 nan 0.000 0.432 154 T N -1.204 113.453 114.554 0.170 0.000 2.665 154 T HA -0.249 4.097 4.350 -0.007 0.000 0.268 154 T C 1.870 176.663 174.700 0.155 0.000 1.035 154 T CA 2.065 64.304 62.100 0.232 0.000 1.151 154 T CB -0.374 68.771 68.868 0.462 0.000 0.862 154 T HN 0.347 nan 8.240 nan 0.000 0.438 155 I N 0.542 121.200 120.570 0.146 0.000 2.500 155 I HA 0.074 4.239 4.170 -0.007 0.000 0.252 155 I C 2.239 178.340 176.117 -0.027 0.000 1.142 155 I CA 0.755 62.070 61.300 0.025 0.000 1.451 155 I CB -0.260 37.795 38.000 0.091 0.000 1.093 155 I HN 0.120 nan 8.210 nan 0.000 0.430 156 V N 0.228 120.200 119.914 0.097 0.000 2.295 156 V HA -0.255 3.861 4.120 -0.007 0.000 0.246 156 V C 2.459 178.631 176.094 0.130 0.000 1.049 156 V CA 1.579 63.971 62.300 0.154 0.000 1.024 156 V CB -0.702 31.199 31.823 0.130 0.000 0.648 156 V HN 0.331 nan 8.190 nan 0.000 0.447 157 L N 0.361 121.636 121.223 0.087 0.000 2.046 157 L HA -0.088 4.248 4.340 -0.007 0.000 0.208 157 L C 2.588 179.517 176.870 0.099 0.000 1.077 157 L CA 2.199 57.091 54.840 0.087 0.000 0.747 157 L CB -1.333 40.764 42.059 0.063 0.000 0.896 157 L HN 0.295 nan 8.230 nan 0.000 0.432 158 A N -1.513 121.348 122.820 0.069 0.000 1.908 158 A HA -0.256 4.059 4.320 -0.007 0.000 0.218 158 A C 2.189 179.853 177.584 0.134 0.000 1.181 158 A CA 1.896 53.970 52.037 0.063 0.000 0.627 158 A CB -0.856 18.136 19.000 -0.014 0.000 0.818 158 A HN 0.580 nan 8.150 nan 0.000 0.445 159 H N -0.736 118.434 119.070 0.166 0.000 2.307 159 H HA -0.016 4.536 4.556 -0.007 0.000 0.303 159 H C 2.117 177.522 175.328 0.129 0.000 1.073 159 H CA 1.346 57.514 56.048 0.201 0.000 1.338 159 H CB 0.011 29.898 29.762 0.208 0.000 1.389 159 H HN 0.370 nan 8.280 nan 0.000 0.503 160 K N 0.338 120.867 120.400 0.215 0.000 2.152 160 K HA -0.166 4.150 4.320 -0.007 0.000 0.206 160 K C 1.991 178.630 176.600 0.065 0.000 1.048 160 K CA 0.787 57.126 56.287 0.087 0.000 0.933 160 K CB -0.131 32.418 32.500 0.081 0.000 0.721 160 K HN 0.087 nan 8.250 nan 0.000 0.447 161 L N 1.696 122.986 121.223 0.111 0.000 2.046 161 L HA -0.184 4.152 4.340 -0.007 0.000 0.208 161 L C 1.386 178.321 176.870 0.108 0.000 1.077 161 L CA 1.815 56.719 54.840 0.108 0.000 0.747 161 L CB -0.618 41.519 42.059 0.130 0.000 0.896 161 L HN 0.171 nan 8.230 nan 0.000 0.432 162 N N -2.118 116.683 118.700 0.169 0.000 2.216 162 N HA -0.146 4.590 4.740 -0.007 0.000 0.183 162 N C 1.545 177.116 175.510 0.101 0.000 1.017 162 N CA 1.537 54.728 53.050 0.234 0.000 0.861 162 N CB -0.093 38.663 38.487 0.448 0.000 0.986 162 N HN 0.278 nan 8.380 nan 0.000 0.428 163 T N 0.491 114.953 114.554 -0.154 0.000 2.684 163 T HA -0.185 4.160 4.350 -0.007 0.000 0.267 163 T C 1.838 176.404 174.700 -0.222 0.000 1.036 163 T CA 1.265 63.071 62.100 -0.490 0.000 1.148 163 T CB -0.198 68.380 68.868 -0.485 0.000 0.863 163 T HN 0.250 nan 8.240 nan 0.000 0.436 164 R N 0.946 121.380 120.500 -0.109 0.000 2.081 164 R HA 0.021 4.357 4.340 -0.007 0.000 0.235 164 R C 2.342 178.600 176.300 -0.071 0.000 1.131 164 R CA 1.550 57.607 56.100 -0.072 0.000 0.960 164 R CB -0.401 29.882 30.300 -0.027 0.000 0.856 164 R HN 0.378 nan 8.270 nan 0.000 0.436 165 M N -0.182 119.391 119.600 -0.045 0.000 2.213 165 M HA -0.041 4.434 4.480 -0.007 0.000 0.263 165 M C 2.350 178.594 176.300 -0.092 0.000 1.062 165 M CA 1.651 56.912 55.300 -0.065 0.000 1.105 165 M CB -0.220 32.373 32.600 -0.013 0.000 1.385 165 M HN 0.376 nan 8.290 nan 0.000 0.417 166 A N 0.382 123.167 122.820 -0.059 0.000 1.929 166 A HA -0.140 4.176 4.320 -0.007 0.000 0.216 166 A C 1.712 179.233 177.584 -0.105 0.000 1.176 166 A CA 1.562 53.562 52.037 -0.062 0.000 0.628 166 A CB -0.479 18.526 19.000 0.009 0.000 0.816 166 A HN 0.347 nan 8.150 nan 0.000 0.444 167 D N 0.435 120.769 120.400 -0.111 0.000 2.084 167 D HA -0.121 4.515 4.640 -0.007 0.000 0.194 167 D C 1.944 178.176 176.300 -0.113 0.000 0.990 167 D CA 1.196 55.131 54.000 -0.107 0.000 0.826 167 D CB -0.435 40.305 40.800 -0.100 0.000 0.971 167 D HN 0.437 nan 8.370 nan 0.000 0.453 168 L N 0.392 121.539 121.223 -0.126 0.000 2.191 168 L HA -0.117 4.218 4.340 -0.007 0.000 0.212 168 L C 2.625 179.379 176.870 -0.192 0.000 1.103 168 L CA 0.779 55.528 54.840 -0.153 0.000 0.769 168 L CB -0.285 41.668 42.059 -0.178 0.000 0.908 168 L HN -0.021 nan 8.230 nan 0.000 0.438 169 R N 0.475 120.858 120.500 -0.196 0.000 2.057 169 R HA -0.092 4.244 4.340 -0.007 0.000 0.229 169 R C 2.448 178.655 176.300 -0.156 0.000 1.136 169 R CA 1.217 57.195 56.100 -0.204 0.000 0.952 169 R CB 0.001 30.189 30.300 -0.187 0.000 0.848 169 R HN 0.259 nan 8.270 nan 0.000 0.430 170 R N -0.037 120.381 120.500 -0.136 0.000 2.189 170 R HA -0.034 4.302 4.340 -0.007 0.000 0.218 170 R C 2.354 178.597 176.300 -0.095 0.000 1.074 170 R CA 1.332 57.362 56.100 -0.118 0.000 0.991 170 R CB 0.043 30.270 30.300 -0.121 0.000 0.883 170 R HN 0.337 nan 8.270 nan 0.000 0.457 171 S N -1.209 114.434 115.700 -0.095 0.000 2.377 171 S HA 0.075 4.541 4.470 -0.007 0.000 0.223 171 S C 1.606 176.164 174.600 -0.070 0.000 1.030 171 S CA 0.901 59.056 58.200 -0.076 0.000 0.970 171 S CB 0.437 63.593 63.200 -0.073 0.000 0.830 171 S HN 0.429 nan 8.310 nan 0.000 0.473 172 G N -0.109 108.638 108.800 -0.088 0.000 2.296 172 G HA2 -0.221 3.735 3.960 -0.007 0.000 0.188 172 G HA3 -0.221 3.735 3.960 -0.007 0.000 0.188 172 G C 0.816 175.668 174.900 -0.081 0.000 1.000 172 G CA 0.086 45.140 45.100 -0.076 0.000 0.672 172 G HN 0.516 nan 8.290 nan 0.000 0.483 173 V N 0.850 120.710 119.914 -0.089 0.000 2.324 173 V HA -0.000 4.116 4.120 -0.007 0.000 0.250 173 V C 1.544 177.570 176.094 -0.113 0.000 1.060 173 V CA 2.021 64.274 62.300 -0.078 0.000 1.042 173 V CB -0.280 31.499 31.823 -0.074 0.000 0.650 173 V HN 0.403 nan 8.190 nan 0.000 0.450 174 L N 1.735 122.809 121.223 -0.248 0.000 2.457 174 L HA 0.288 4.623 4.340 -0.007 0.000 0.252 174 L C -1.685 174.831 176.870 -0.591 0.000 1.132 174 L CA -1.043 53.471 54.840 -0.542 0.000 0.938 174 L CB 1.770 43.344 42.059 -0.808 0.000 1.246 174 L HN 0.154 nan 8.230 nan 0.000 0.476 175 P HA -0.104 nan 4.420 nan 0.000 0.242 175 P C 0.969 178.240 177.300 -0.049 0.000 1.197 175 P CA 0.704 63.721 63.100 -0.139 0.000 0.765 175 P CB 0.078 31.773 31.700 -0.009 0.000 0.936 176 W N -1.640 119.662 121.300 0.003 0.000 2.942 176 W HA 0.262 4.918 4.660 -0.007 0.000 0.263 176 W C 0.066 176.601 176.519 0.026 0.000 1.296 176 W CA -0.598 56.760 57.345 0.020 0.000 1.504 176 W CB -1.028 28.444 29.460 0.019 0.000 1.096 176 W HN -0.233 nan 8.180 nan 0.000 0.639 177 L N 3.081 124.104 121.223 -0.334 0.000 2.455 177 L HA 0.168 4.504 4.340 -0.007 0.000 0.272 177 L C 0.423 177.215 176.870 -0.131 0.000 1.174 177 L CA 0.198 54.865 54.840 -0.289 0.000 0.869 177 L CB 0.180 41.911 42.059 -0.546 0.000 1.130 177 L HN -0.088 nan 8.230 nan 0.000 0.474 178 R N 5.258 125.703 120.500 -0.091 0.000 2.832 178 R HA 0.391 4.726 4.340 -0.007 0.000 0.271 178 R C -1.583 174.612 176.300 -0.175 0.000 0.996 178 R CA -1.637 54.381 56.100 -0.137 0.000 0.977 178 R CB 0.952 31.183 30.300 -0.115 0.000 1.168 178 R HN 0.377 nan 8.270 nan 0.000 0.482 179 P HA -0.210 nan 4.420 nan 0.000 0.216 179 P C 0.010 177.291 177.300 -0.031 0.000 1.157 179 P CA 1.416 64.385 63.100 -0.218 0.000 0.880 179 P CB -0.040 31.325 31.700 -0.557 0.000 0.791 180 D N 0.094 120.518 120.400 0.040 0.000 2.383 180 D HA 0.266 4.901 4.640 -0.007 0.000 0.252 180 D C -0.166 176.200 176.300 0.110 0.000 1.166 180 D CA 0.148 54.250 54.000 0.170 0.000 0.879 180 D CB 0.192 41.205 40.800 0.355 0.000 1.164 180 D HN 0.099 nan 8.370 nan 0.000 0.462 181 S N 2.267 118.117 115.700 0.251 0.000 2.596 181 S HA 0.614 5.080 4.470 -0.007 0.000 0.270 181 S C -1.001 173.780 174.600 0.301 0.000 1.155 181 S CA -1.151 57.212 58.200 0.272 0.000 0.827 181 S CB 2.048 65.353 63.200 0.176 0.000 1.130 181 S HN 0.431 nan 8.310 nan 0.000 0.467 182 K N 0.364 120.932 120.400 0.280 0.000 2.501 182 K HA 0.671 4.987 4.320 -0.007 0.000 0.252 182 K C -1.668 175.040 176.600 0.180 0.000 0.934 182 K CA -0.332 56.081 56.287 0.209 0.000 0.797 182 K CB 2.256 34.881 32.500 0.207 0.000 1.270 182 K HN 0.807 nan 8.250 nan 0.000 0.431 183 T N 2.863 117.503 114.554 0.144 0.000 2.893 183 T HA 0.375 4.721 4.350 -0.007 0.000 0.293 183 T C -1.451 173.310 174.700 0.102 0.000 1.027 183 T CA -0.678 61.504 62.100 0.137 0.000 0.988 183 T CB 1.721 70.678 68.868 0.148 0.000 1.043 183 T HN 0.521 nan 8.240 nan 0.000 0.461 184 Q N 1.553 121.414 119.800 0.101 0.000 2.285 184 Q HA 0.639 4.975 4.340 -0.007 0.000 0.269 184 Q C -1.572 174.480 176.000 0.087 0.000 1.030 184 Q CA -0.785 55.066 55.803 0.079 0.000 0.788 184 Q CB 2.927 31.703 28.738 0.064 0.000 1.266 184 Q HN 0.375 nan 8.270 nan 0.000 0.438 185 V N 1.735 121.701 119.914 0.087 0.000 2.483 185 V HA 0.467 4.582 4.120 -0.007 0.000 0.297 185 V C -0.340 175.822 176.094 0.113 0.000 1.027 185 V CA -0.550 61.806 62.300 0.093 0.000 0.855 185 V CB 1.931 33.810 31.823 0.095 0.000 0.995 185 V HN 0.802 nan 8.190 nan 0.000 0.424 186 T N 4.880 119.493 114.554 0.098 0.000 2.791 186 T HA 0.706 5.052 4.350 -0.007 0.000 0.288 186 T C -0.912 173.877 174.700 0.149 0.000 0.999 186 T CA -0.339 61.828 62.100 0.110 0.000 0.952 186 T CB 1.121 69.999 68.868 0.016 0.000 0.938 186 T HN 0.346 nan 8.240 nan 0.000 0.444 187 V N 5.705 125.755 119.914 0.227 0.000 2.581 187 V HA 0.454 4.570 4.120 -0.007 0.000 0.303 187 V C 0.116 176.369 176.094 0.265 0.000 1.041 187 V CA -0.940 61.458 62.300 0.162 0.000 0.907 187 V CB 1.929 33.743 31.823 -0.014 0.000 0.994 187 V HN 0.878 nan 8.190 nan 0.000 0.442 188 Q N 2.669 122.577 119.800 0.179 0.000 2.279 188 Q HA 0.459 4.795 4.340 -0.007 0.000 0.256 188 Q C -1.442 174.704 176.000 0.243 0.000 0.937 188 Q CA -0.067 55.906 55.803 0.283 0.000 0.933 188 Q CB 1.207 30.088 28.738 0.238 0.000 1.189 188 Q HN 0.655 nan 8.270 nan 0.000 0.417 189 Y N 0.444 121.001 120.300 0.429 0.000 2.772 189 Y HA 0.730 5.276 4.550 -0.007 0.000 0.324 189 Y C -0.198 175.808 175.900 0.177 0.000 1.169 189 Y CA -1.163 57.180 58.100 0.405 0.000 1.198 189 Y CB 1.294 40.239 38.460 0.808 0.000 1.402 189 Y HN 0.274 nan 8.280 nan 0.000 0.577 190 V N 0.638 120.669 119.914 0.196 0.000 2.851 190 V HA 0.180 4.296 4.120 -0.007 0.000 0.290 190 V C -0.947 175.102 176.094 -0.075 0.000 1.330 190 V CA -1.083 61.209 62.300 -0.012 0.000 0.944 190 V CB 1.915 33.766 31.823 0.047 0.000 1.090 190 V HN 0.712 nan 8.190 nan 0.000 0.436 191 Q N 2.000 121.687 119.800 -0.187 0.000 2.631 191 Q HA 0.418 4.753 4.340 -0.007 0.000 0.210 191 Q C -0.071 175.903 176.000 -0.043 0.000 1.094 191 Q CA 0.371 56.093 55.803 -0.135 0.000 1.055 191 Q CB 0.454 29.097 28.738 -0.158 0.000 1.261 191 Q HN 0.717 nan 8.270 nan 0.000 0.615 192 D N 0.100 120.489 120.400 -0.019 0.000 2.491 192 D HA 0.054 4.689 4.640 -0.007 0.000 0.232 192 D C -1.116 175.192 176.300 0.013 0.000 1.334 192 D CA -0.279 53.724 54.000 0.004 0.000 0.909 192 D CB -0.101 40.710 40.800 0.017 0.000 1.513 192 D HN 0.612 nan 8.370 nan 0.000 0.514 193 N N 1.800 120.508 118.700 0.013 0.000 2.726 193 N HA -0.235 4.501 4.740 -0.007 0.000 0.263 193 N C 0.760 176.290 175.510 0.033 0.000 0.947 193 N CA 1.728 54.791 53.050 0.022 0.000 0.838 193 N CB -0.408 38.091 38.487 0.020 0.000 0.923 193 N HN 0.710 nan 8.380 nan 0.000 0.559 194 G N -2.432 106.392 108.800 0.040 0.000 3.594 194 G HA2 0.550 4.506 3.960 -0.007 0.000 0.107 194 G HA3 0.550 4.506 3.960 -0.007 0.000 0.107 194 G C -1.122 173.818 174.900 0.067 0.000 1.307 194 G CA 0.307 45.445 45.100 0.064 0.000 1.089 194 G HN 1.079 nan 8.290 nan 0.000 0.364 195 A N -1.451 121.392 122.820 0.038 0.000 2.592 195 A HA 0.650 4.966 4.320 -0.007 0.000 0.300 195 A C -0.091 177.503 177.584 0.016 0.000 0.994 195 A CA 0.276 52.318 52.037 0.008 0.000 0.707 195 A CB 0.165 19.161 19.000 -0.007 0.000 1.273 195 A HN 2.077 nan 8.150 nan 0.000 0.413 196 V N 1.048 120.974 119.914 0.021 0.000 5.008 196 V HA -0.220 3.896 4.120 -0.007 0.000 0.396 196 V C -0.129 176.083 176.094 0.196 0.000 0.688 196 V CA 1.817 64.194 62.300 0.128 0.000 1.527 196 V CB -1.420 30.474 31.823 0.120 0.000 1.817 196 V HN 0.797 nan 8.190 nan 0.000 0.473 197 I N 7.310 128.029 120.570 0.248 0.000 2.410 197 I HA 0.412 4.577 4.170 -0.007 0.000 0.286 197 I C -1.962 174.251 176.117 0.159 0.000 1.009 197 I CA -1.958 59.450 61.300 0.180 0.000 1.111 197 I CB 2.621 40.680 38.000 0.099 0.000 1.262 197 I HN 0.344 nan 8.210 nan 0.000 0.443 198 P HA 0.093 nan 4.420 nan 0.000 0.271 198 P C 0.262 177.502 177.300 -0.100 0.000 1.216 198 P CA -0.053 62.755 63.100 -0.485 0.000 0.771 198 P CB 2.302 33.638 31.700 -0.607 0.000 0.864 199 V N 3.254 123.114 119.914 -0.090 0.000 2.806 199 V HA 0.145 4.261 4.120 -0.007 0.000 0.239 199 V C 1.107 177.309 176.094 0.180 0.000 1.113 199 V CA 1.221 63.572 62.300 0.085 0.000 1.137 199 V CB -0.460 31.408 31.823 0.075 0.000 0.865 199 V HN 0.732 nan 8.190 nan 0.000 0.482 200 R N -1.275 119.290 120.500 0.109 0.000 2.709 200 R HA 0.528 4.864 4.340 -0.007 0.000 0.270 200 R C -1.935 174.409 176.300 0.072 0.000 1.038 200 R CA -0.748 55.449 56.100 0.161 0.000 0.872 200 R CB 1.618 31.981 30.300 0.106 0.000 1.259 200 R HN -0.164 nan 8.270 nan 0.000 0.473 201 V N 3.409 123.374 119.914 0.085 0.000 2.405 201 V HA 0.032 4.147 4.120 -0.007 0.000 0.264 201 V C 1.255 177.373 176.094 0.041 0.000 1.048 201 V CA -0.175 62.151 62.300 0.044 0.000 0.966 201 V CB 0.501 32.341 31.823 0.029 0.000 1.015 201 V HN 0.783 nan 8.190 nan 0.000 0.477 202 H N 3.819 122.883 119.070 -0.010 0.000 2.299 202 H HA -0.014 4.538 4.556 -0.007 0.000 0.302 202 H C 0.965 176.253 175.328 -0.067 0.000 1.078 202 H CA 1.915 57.955 56.048 -0.013 0.000 1.323 202 H CB 0.727 30.505 29.762 0.026 0.000 1.381 202 H HN 0.632 nan 8.280 nan 0.000 0.498 203 T N -0.457 114.206 114.554 0.181 0.000 2.889 203 T HA 0.520 4.866 4.350 -0.007 0.000 0.315 203 T C -1.404 173.298 174.700 0.003 0.000 1.291 203 T CA -0.758 61.372 62.100 0.050 0.000 1.028 203 T CB 1.007 69.998 68.868 0.204 0.000 1.235 203 T HN 0.121 nan 8.240 nan 0.000 0.491 204 I N 3.255 123.785 120.570 -0.066 0.000 2.466 204 I HA 0.599 4.765 4.170 -0.007 0.000 0.289 204 I C -0.884 175.312 176.117 0.132 0.000 1.026 204 I CA -1.119 60.195 61.300 0.025 0.000 1.078 204 I CB 2.334 40.332 38.000 -0.003 0.000 1.249 204 I HN 0.380 nan 8.210 nan 0.000 0.429 205 V N 7.262 127.273 119.914 0.162 0.000 2.444 205 V HA 0.535 4.651 4.120 -0.007 0.000 0.294 205 V C -0.455 175.747 176.094 0.180 0.000 1.022 205 V CA -0.598 61.823 62.300 0.202 0.000 0.850 205 V CB 2.262 34.183 31.823 0.163 0.000 0.992 205 V HN 0.568 nan 8.190 nan 0.000 0.426 206 I N 3.615 124.308 120.570 0.205 0.000 2.569 206 I HA 0.709 4.875 4.170 -0.007 0.000 0.290 206 I C -0.858 175.395 176.117 0.228 0.000 1.088 206 I CA 0.152 61.574 61.300 0.203 0.000 1.047 206 I CB 2.225 40.344 38.000 0.199 0.000 1.237 206 I HN 0.585 nan 8.210 nan 0.000 0.421 207 S N 6.238 122.089 115.700 0.252 0.000 2.532 207 S HA 0.700 5.166 4.470 -0.007 0.000 0.299 207 S C -1.137 173.688 174.600 0.373 0.000 1.105 207 S CA -0.567 57.832 58.200 0.332 0.000 1.018 207 S CB 2.052 65.453 63.200 0.334 0.000 1.021 207 S HN 0.543 nan 8.310 nan 0.000 0.483 208 V N 3.486 123.608 119.914 0.347 0.000 2.841 208 V HA 0.477 4.592 4.120 -0.007 0.000 0.310 208 V C -0.544 175.387 176.094 -0.271 0.000 1.090 208 V CA -0.676 61.688 62.300 0.106 0.000 0.930 208 V CB 2.030 33.935 31.823 0.136 0.000 1.014 208 V HN 0.956 nan 8.190 nan 0.000 0.425 209 Q N 5.106 124.325 119.800 -0.968 0.000 2.454 209 Q HA 0.352 4.688 4.340 -0.007 0.000 0.247 209 Q C -0.892 174.921 176.000 -0.312 0.000 1.028 209 Q CA 0.065 55.091 55.803 -1.294 0.000 0.910 209 Q CB 0.514 28.626 28.738 -1.043 0.000 1.276 209 Q HN 0.983 nan 8.270 nan 0.000 0.489 210 H N -0.025 118.970 119.070 -0.127 0.000 2.981 210 H HA 0.379 4.930 4.556 -0.007 0.000 0.327 210 H C -1.131 174.259 175.328 0.103 0.000 1.342 210 H CA -1.122 54.982 56.048 0.094 0.000 1.123 210 H CB 0.631 30.525 29.762 0.219 0.000 1.851 210 H HN 0.527 nan 8.280 nan 0.000 0.531 211 N N 0.639 119.552 118.700 0.356 0.000 2.483 211 N HA 0.014 4.750 4.740 -0.007 0.000 0.269 211 N C 1.181 176.860 175.510 0.282 0.000 1.209 211 N CA -0.382 52.814 53.050 0.244 0.000 0.969 211 N CB 1.164 39.780 38.487 0.216 0.000 1.173 211 N HN 0.588 nan 8.380 nan 0.000 0.475 212 E N 0.396 120.703 120.200 0.178 0.000 2.072 212 E HA -0.110 4.236 4.350 -0.007 0.000 0.191 212 E C -0.435 176.216 176.600 0.085 0.000 0.985 212 E CA 1.103 57.590 56.400 0.143 0.000 0.801 212 E CB -0.063 29.694 29.700 0.095 0.000 0.750 212 E HN 0.504 nan 8.360 nan 0.000 0.452 213 D N 1.122 121.562 120.400 0.068 0.000 2.767 213 D HA 0.086 4.722 4.640 -0.007 0.000 0.231 213 D C 0.138 176.422 176.300 -0.027 0.000 1.105 213 D CA 0.333 54.347 54.000 0.024 0.000 1.024 213 D CB 0.039 40.861 40.800 0.038 0.000 1.123 213 D HN -0.003 nan 8.370 nan 0.000 0.470 214 I N 1.227 121.735 120.570 -0.103 0.000 2.731 214 I HA -0.023 4.143 4.170 -0.007 0.000 0.286 214 I C -0.361 175.563 176.117 -0.321 0.000 1.421 214 I CA -0.203 60.928 61.300 -0.282 0.000 1.071 214 I CB 2.030 39.739 38.000 -0.485 0.000 1.375 214 I HN -0.086 nan 8.210 nan 0.000 0.425 215 T N 5.387 119.769 114.554 -0.287 0.000 2.926 215 T HA 0.154 4.500 4.350 -0.007 0.000 0.307 215 T C 1.150 175.669 174.700 -0.302 0.000 1.059 215 T CA -0.045 61.916 62.100 -0.233 0.000 1.122 215 T CB 0.578 69.350 68.868 -0.161 0.000 0.972 215 T HN 0.527 nan 8.240 nan 0.000 0.545 216 L N 3.515 124.606 121.223 -0.219 0.000 2.127 216 L HA 0.036 4.372 4.340 -0.007 0.000 0.211 216 L C 2.492 179.265 176.870 -0.163 0.000 1.089 216 L CA 1.972 56.696 54.840 -0.194 0.000 0.757 216 L CB -0.789 41.213 42.059 -0.094 0.000 0.899 216 L HN 0.907 nan 8.230 nan 0.000 0.434 217 E N -0.996 119.121 120.200 -0.138 0.000 2.107 217 E HA -0.186 4.159 4.350 -0.007 0.000 0.191 217 E C 2.069 178.588 176.600 -0.136 0.000 0.982 217 E CA 0.937 57.273 56.400 -0.107 0.000 0.809 217 E CB -0.023 29.629 29.700 -0.081 0.000 0.756 217 E HN 0.564 nan 8.360 nan 0.000 0.459 218 A N 0.719 123.419 122.820 -0.200 0.000 1.968 218 A HA -0.122 4.194 4.320 -0.007 0.000 0.217 218 A C 2.134 179.541 177.584 -0.296 0.000 1.169 218 A CA 1.101 53.002 52.037 -0.226 0.000 0.638 218 A CB -0.344 18.489 19.000 -0.279 0.000 0.812 218 A HN 0.240 nan 8.150 nan 0.000 0.446 219 M N -1.002 118.328 119.600 -0.451 0.000 2.077 219 M HA -0.136 4.340 4.480 -0.007 0.000 0.261 219 M C 2.354 178.612 176.300 -0.070 0.000 1.070 219 M CA 1.644 56.654 55.300 -0.484 0.000 1.125 219 M CB -0.414 31.864 32.600 -0.536 0.000 1.339 219 M HN 0.305 nan 8.290 nan 0.000 0.409 220 R N 0.065 120.525 120.500 -0.067 0.000 2.127 220 R HA -0.186 4.150 4.340 -0.007 0.000 0.238 220 R C 2.084 178.381 176.300 -0.006 0.000 1.134 220 R CA 1.513 57.613 56.100 0.000 0.000 0.975 220 R CB -0.353 29.941 30.300 -0.010 0.000 0.865 220 R HN 0.494 nan 8.270 nan 0.000 0.447 221 E N 0.467 120.652 120.200 -0.025 0.000 2.046 221 E HA -0.129 4.216 4.350 -0.007 0.000 0.190 221 E C 1.954 178.569 176.600 0.025 0.000 0.982 221 E CA 0.983 57.370 56.400 -0.022 0.000 0.800 221 E CB -0.006 29.677 29.700 -0.029 0.000 0.756 221 E HN 0.359 nan 8.360 nan 0.000 0.449 222 A N 0.555 123.432 122.820 0.095 0.000 1.933 222 A HA -0.138 4.177 4.320 -0.007 0.000 0.218 222 A C 2.022 179.703 177.584 0.162 0.000 1.175 222 A CA 0.937 53.086 52.037 0.185 0.000 0.628 222 A CB -0.438 18.828 19.000 0.443 0.000 0.814 222 A HN 0.268 nan 8.150 nan 0.000 0.444 223 L N -0.338 120.989 121.223 0.173 0.000 2.141 223 L HA -0.083 4.253 4.340 -0.007 0.000 0.209 223 L C 2.364 179.284 176.870 0.082 0.000 1.094 223 L CA 2.178 57.107 54.840 0.148 0.000 0.763 223 L CB -0.508 41.655 42.059 0.173 0.000 0.908 223 L HN 0.473 nan 8.230 nan 0.000 0.437 224 K N -1.037 119.367 120.400 0.007 0.000 2.067 224 K HA -0.085 4.230 4.320 -0.007 0.000 0.203 224 K C 1.938 178.508 176.600 -0.051 0.000 1.048 224 K CA 0.797 57.025 56.287 -0.098 0.000 0.954 224 K CB 0.231 32.563 32.500 -0.280 0.000 0.737 224 K HN 0.134 nan 8.250 nan 0.000 0.444 225 E N 0.709 120.895 120.200 -0.025 0.000 2.042 225 E HA -0.114 4.231 4.350 -0.007 0.000 0.189 225 E C 2.059 178.670 176.600 0.019 0.000 0.974 225 E CA 1.189 57.586 56.400 -0.006 0.000 0.806 225 E CB -0.041 29.656 29.700 -0.005 0.000 0.769 225 E HN 0.407 nan 8.360 nan 0.000 0.451 226 Q N 0.449 120.270 119.800 0.034 0.000 2.331 226 Q HA -0.026 4.310 4.340 -0.007 0.000 0.203 226 Q C 2.238 178.254 176.000 0.028 0.000 0.944 226 Q CA 1.150 56.972 55.803 0.031 0.000 0.892 226 Q CB 0.433 29.192 28.738 0.035 0.000 0.983 226 Q HN 0.223 nan 8.270 nan 0.000 0.482 227 V N -2.747 117.195 119.914 0.046 0.000 2.840 227 V HA 0.033 4.148 4.120 -0.007 0.000 0.234 227 V C 1.834 177.972 176.094 0.074 0.000 1.159 227 V CA 0.339 62.669 62.300 0.050 0.000 1.194 227 V CB -0.383 31.474 31.823 0.057 0.000 0.971 227 V HN 0.157 nan 8.190 nan 0.000 0.494 228 I N 0.791 121.422 120.570 0.102 0.000 2.113 228 I HA -0.181 3.985 4.170 -0.007 0.000 0.238 228 I C 2.754 178.947 176.117 0.126 0.000 1.070 228 I CA 2.291 63.678 61.300 0.144 0.000 1.332 228 I CB -0.404 37.735 38.000 0.232 0.000 1.044 228 I HN 0.270 nan 8.210 nan 0.000 0.402 229 K N 0.716 121.174 120.400 0.096 0.000 2.362 229 K HA -0.028 4.288 4.320 -0.007 0.000 0.200 229 K C 1.768 178.403 176.600 0.059 0.000 1.046 229 K CA 1.008 57.342 56.287 0.078 0.000 0.952 229 K CB -0.077 32.450 32.500 0.045 0.000 0.753 229 K HN 0.326 nan 8.250 nan 0.000 0.466 230 A N 0.514 123.364 122.820 0.051 0.000 2.275 230 A HA 0.026 4.342 4.320 -0.007 0.000 0.212 230 A C 1.783 179.391 177.584 0.040 0.000 1.201 230 A CA 0.560 52.618 52.037 0.035 0.000 0.843 230 A CB 0.038 19.051 19.000 0.021 0.000 0.873 230 A HN 0.171 nan 8.150 nan 0.000 0.492 231 V N -4.681 115.268 119.914 0.060 0.000 3.350 231 V HA 0.284 4.400 4.120 -0.007 0.000 0.246 231 V C 0.402 176.551 176.094 0.091 0.000 1.363 231 V CA -0.033 62.306 62.300 0.064 0.000 1.162 231 V CB -0.163 31.698 31.823 0.063 0.000 0.947 231 V HN -0.048 nan 8.190 nan 0.000 0.454 232 V N 3.539 123.520 119.914 0.112 0.000 2.432 232 V HA 0.408 4.524 4.120 -0.007 0.000 0.271 232 V C -2.187 173.999 176.094 0.153 0.000 1.046 232 V CA -1.387 61.004 62.300 0.151 0.000 0.945 232 V CB 0.494 32.415 31.823 0.164 0.000 0.992 232 V HN 0.358 nan 8.190 nan 0.000 0.471 233 P HA 0.058 nan 4.420 nan 0.000 0.262 233 P C 0.816 178.127 177.300 0.018 0.000 1.182 233 P CA 0.256 63.417 63.100 0.102 0.000 0.761 233 P CB 0.771 32.555 31.700 0.141 0.000 0.795 234 A N 4.929 127.732 122.820 -0.028 0.000 1.927 234 A HA -0.297 4.019 4.320 -0.007 0.000 0.220 234 A C 2.078 179.596 177.584 -0.109 0.000 1.185 234 A CA 1.977 53.990 52.037 -0.040 0.000 0.639 234 A CB -1.068 17.909 19.000 -0.040 0.000 0.820 234 A HN 0.604 nan 8.150 nan 0.000 0.451 235 K N -1.752 118.489 120.400 -0.265 0.000 2.160 235 K HA -0.223 4.093 4.320 -0.007 0.000 0.206 235 K C 1.480 177.842 176.600 -0.396 0.000 1.047 235 K CA 2.046 58.086 56.287 -0.413 0.000 0.930 235 K CB -0.272 31.820 32.500 -0.681 0.000 0.720 235 K HN 0.640 nan 8.250 nan 0.000 0.450 236 Y N 0.244 120.548 120.300 0.007 0.000 2.503 236 Y HA 0.196 4.742 4.550 -0.007 0.000 0.278 236 Y C 0.688 176.593 175.900 0.009 0.000 1.111 236 Y CA -0.174 57.927 58.100 0.001 0.000 1.270 236 Y CB 0.120 38.579 38.460 -0.003 0.000 1.063 236 Y HN -0.129 nan 8.280 nan 0.000 0.548 237 L N 1.286 122.589 121.223 0.134 0.000 2.380 237 L HA 0.191 4.527 4.340 -0.007 0.000 0.273 237 L C -0.333 176.583 176.870 0.077 0.000 1.138 237 L CA 0.194 55.105 54.840 0.117 0.000 0.832 237 L CB 0.763 42.906 42.059 0.141 0.000 1.124 237 L HN 0.132 nan 8.230 nan 0.000 0.454 238 D N -0.004 120.438 120.400 0.070 0.000 2.585 238 D HA 0.161 4.797 4.640 -0.007 0.000 0.254 238 D C 0.355 176.691 176.300 0.060 0.000 1.067 238 D CA -0.523 53.503 54.000 0.043 0.000 1.090 238 D CB 1.571 42.376 40.800 0.008 0.000 1.408 238 D HN 0.438 nan 8.370 nan 0.000 0.554 239 E N -0.589 119.632 120.200 0.036 0.000 2.442 239 E HA -0.012 4.334 4.350 -0.007 0.000 0.195 239 E C -0.056 176.562 176.600 0.030 0.000 1.030 239 E CA 0.448 56.872 56.400 0.040 0.000 0.869 239 E CB 0.376 30.089 29.700 0.022 0.000 0.857 239 E HN 0.361 nan 8.360 nan 0.000 0.505 240 D N -0.149 120.250 120.400 -0.001 0.000 2.423 240 D HA 0.012 4.648 4.640 -0.007 0.000 0.208 240 D C 0.143 176.391 176.300 -0.088 0.000 1.068 240 D CA 0.203 54.179 54.000 -0.041 0.000 0.860 240 D CB 0.387 41.144 40.800 -0.072 0.000 0.992 240 D HN -0.096 nan 8.370 nan 0.000 0.504 241 T N 2.162 116.667 114.554 -0.082 0.000 2.849 241 T HA -0.004 4.341 4.350 -0.007 0.000 0.289 241 T C 0.852 175.398 174.700 -0.258 0.000 1.010 241 T CA 0.452 62.435 62.100 -0.195 0.000 1.161 241 T CB 0.396 69.139 68.868 -0.209 0.000 0.989 241 T HN 0.007 nan 8.240 nan 0.000 0.523 242 I N 3.758 124.154 120.570 -0.290 0.000 2.365 242 I HA 0.313 4.479 4.170 -0.007 0.000 0.291 242 I C -0.500 175.364 176.117 -0.422 0.000 1.004 242 I CA -0.664 60.489 61.300 -0.244 0.000 1.311 242 I CB 0.658 38.593 38.000 -0.108 0.000 1.401 242 I HN 0.567 nan 8.210 nan 0.000 0.491 243 Y N 4.333 124.504 120.300 -0.214 0.000 2.364 243 Y HA 0.426 4.971 4.550 -0.008 0.000 0.340 243 Y C 0.026 175.739 175.900 -0.312 0.000 0.975 243 Y CA -0.672 57.334 58.100 -0.157 0.000 1.089 243 Y CB 1.190 39.618 38.460 -0.054 0.000 1.192 243 Y HN 0.421 nan 8.280 nan 0.000 0.454 244 H N 5.258 124.451 119.070 0.205 0.000 2.675 244 H HA 0.349 4.900 4.556 -0.007 0.000 0.258 244 H C -1.227 174.195 175.328 0.157 0.000 1.271 244 H CA -0.444 55.693 56.048 0.148 0.000 1.462 244 H CB 0.596 30.421 29.762 0.105 0.000 1.467 244 H HN 0.580 nan 8.280 nan 0.000 0.501 245 L N 3.026 124.392 121.223 0.238 0.000 2.257 245 L HA 0.215 4.551 4.340 -0.007 0.000 0.290 245 L C 0.281 177.259 176.870 0.179 0.000 1.044 245 L CA -0.764 54.196 54.840 0.201 0.000 0.810 245 L CB 1.005 43.158 42.059 0.156 0.000 1.193 245 L HN 0.379 nan 8.230 nan 0.000 0.425 246 Q N 0.910 120.831 119.800 0.201 0.000 2.453 246 Q HA -0.170 4.165 4.340 -0.007 0.000 0.330 246 Q C -1.907 174.191 176.000 0.163 0.000 1.417 246 Q CA 0.200 56.125 55.803 0.202 0.000 0.902 246 Q CB -1.273 27.569 28.738 0.173 0.000 1.154 246 Q HN 0.595 nan 8.270 nan 0.000 0.395 247 P HA -0.151 nan 4.420 nan 0.000 0.215 247 P C 1.197 178.549 177.300 0.087 0.000 1.153 247 P CA 1.959 65.132 63.100 0.122 0.000 0.853 247 P CB -0.045 31.706 31.700 0.084 0.000 0.788 248 S N -2.063 113.687 115.700 0.084 0.000 2.754 248 S HA 0.403 4.868 4.470 -0.007 0.000 0.223 248 S C 1.296 175.945 174.600 0.082 0.000 0.951 248 S CA 0.197 58.433 58.200 0.060 0.000 0.954 248 S CB -1.196 62.020 63.200 0.028 0.000 0.780 248 S HN 0.387 nan 8.310 nan 0.000 0.509 249 G N 2.168 111.031 108.800 0.106 0.000 2.596 249 G HA2 -0.232 3.724 3.960 -0.007 0.000 0.258 249 G HA3 -0.232 3.724 3.960 -0.007 0.000 0.258 249 G C -0.492 174.523 174.900 0.191 0.000 1.207 249 G CA -0.435 44.733 45.100 0.113 0.000 0.954 249 G HN 0.569 nan 8.290 nan 0.000 0.551 250 R N 0.090 120.719 120.500 0.214 0.000 2.428 250 R HA 0.583 4.919 4.340 -0.007 0.000 0.294 250 R C -1.039 175.461 176.300 0.333 0.000 1.000 250 R CA -0.553 55.772 56.100 0.375 0.000 0.960 250 R CB 1.546 32.034 30.300 0.314 0.000 1.076 250 R HN 0.506 nan 8.270 nan 0.000 0.475 251 F N 3.755 123.754 119.950 0.080 0.000 2.622 251 F HA 0.211 4.734 4.527 -0.007 0.000 0.338 251 F C -0.049 175.438 175.800 -0.522 0.000 1.334 251 F CA -1.195 56.727 58.000 -0.129 0.000 1.179 251 F CB -0.199 38.820 39.000 0.032 0.000 1.471 251 F HN 0.195 nan 8.300 nan 0.000 0.576 252 V N 2.723 122.564 119.914 -0.122 0.000 2.450 252 V HA -0.068 4.047 4.120 -0.007 0.000 0.222 252 V C 1.941 178.046 176.094 0.018 0.000 1.102 252 V CA 0.553 62.736 62.300 -0.196 0.000 1.102 252 V CB -0.194 31.607 31.823 -0.037 0.000 0.715 252 V HN 0.300 nan 8.190 nan 0.000 0.491 253 I N 2.161 122.777 120.570 0.077 0.000 3.609 253 I HA 0.076 4.241 4.170 -0.007 0.000 0.305 253 I C 1.839 178.048 176.117 0.153 0.000 1.239 253 I CA 0.719 62.079 61.300 0.100 0.000 1.191 253 I CB -1.845 36.194 38.000 0.064 0.000 1.020 253 I HN 0.438 nan 8.210 nan 0.000 0.471 254 G N 1.099 110.072 108.800 0.288 0.000 3.186 254 G HA2 0.165 4.121 3.960 -0.007 0.000 0.214 254 G HA3 0.165 4.121 3.960 -0.007 0.000 0.214 254 G C 1.032 176.181 174.900 0.415 0.000 1.222 254 G CA -0.000 45.330 45.100 0.383 0.000 0.921 254 G HN 0.501 nan 8.290 nan 0.000 0.504 255 G N 0.610 109.577 108.800 0.279 0.000 2.855 255 G HA2 0.279 4.235 3.960 -0.007 0.000 0.248 255 G HA3 0.279 4.235 3.960 -0.007 0.000 0.248 255 G C -1.992 173.007 174.900 0.164 0.000 1.243 255 G CA -0.764 44.490 45.100 0.256 0.000 0.881 255 G HN 0.112 nan 8.290 nan 0.000 0.598 256 P HA 0.015 nan 4.420 nan 0.000 0.250 256 P C -0.100 177.256 177.300 0.094 0.000 1.198 256 P CA 0.729 63.903 63.100 0.122 0.000 1.118 256 P CB 0.572 32.353 31.700 0.136 0.000 1.208 257 Q N 3.280 123.094 119.800 0.023 0.000 2.462 257 Q HA 0.182 4.518 4.340 -0.007 0.000 0.194 257 Q C 1.513 177.493 176.000 -0.035 0.000 0.694 257 Q CA 0.609 56.403 55.803 -0.015 0.000 0.873 257 Q CB -0.535 28.185 28.738 -0.030 0.000 1.261 257 Q HN 0.286 nan 8.270 nan 0.000 0.531 258 G N 2.525 111.293 108.800 -0.055 0.000 2.483 258 G HA2 -0.297 3.658 3.960 -0.007 0.000 0.309 258 G HA3 -0.297 3.658 3.960 -0.007 0.000 0.309 258 G C -0.467 174.398 174.900 -0.057 0.000 0.908 258 G CA 1.035 46.086 45.100 -0.082 0.000 0.943 258 G HN 0.666 nan 8.290 nan 0.000 0.511 259 D N -1.857 118.518 120.400 -0.043 0.000 2.737 259 D HA 0.054 4.689 4.640 -0.007 0.000 0.238 259 D C 0.840 177.126 176.300 -0.023 0.000 1.157 259 D CA 2.392 56.373 54.000 -0.032 0.000 0.694 259 D CB -1.444 39.338 40.800 -0.030 0.000 1.021 259 D HN 2.114 nan 8.370 nan 0.000 0.420 260 A N -1.520 121.289 122.820 -0.019 0.000 2.420 260 A HA 0.308 4.624 4.320 -0.007 0.000 0.680 260 A C 0.801 178.384 177.584 -0.002 0.000 0.159 260 A CA 0.306 52.340 52.037 -0.005 0.000 0.078 260 A CB -0.902 18.095 19.000 -0.005 0.000 3.939 260 A HN 1.074 nan 8.150 nan 0.000 0.543 261 G N 0.160 108.966 108.800 0.010 0.000 2.448 261 G HA2 0.716 4.672 3.960 -0.007 0.000 0.285 261 G HA3 0.716 4.672 3.960 -0.007 0.000 0.285 261 G C -0.149 174.767 174.900 0.027 0.000 1.176 261 G CA 0.123 45.232 45.100 0.015 0.000 0.852 261 G HN 1.812 nan 8.290 nan 0.000 0.530 262 V N -0.036 119.900 119.914 0.036 0.000 3.114 262 V HA 0.495 4.610 4.120 -0.007 0.000 0.308 262 V C 0.031 176.142 176.094 0.028 0.000 1.168 262 V CA -0.825 61.490 62.300 0.025 0.000 1.015 262 V CB 2.510 34.341 31.823 0.013 0.000 1.050 262 V HN 0.838 nan 8.190 nan 0.000 0.433 263 T N 1.611 116.173 114.554 0.015 0.000 2.856 263 T HA 0.525 4.871 4.350 -0.007 0.000 0.292 263 T C 0.924 175.619 174.700 -0.009 0.000 0.980 263 T CA 0.717 62.824 62.100 0.011 0.000 1.091 263 T CB 1.083 69.955 68.868 0.007 0.000 0.936 263 T HN 1.689 nan 8.240 nan 0.000 0.503 264 G N 2.269 111.059 108.800 -0.017 0.000 2.143 264 G HA2 -0.260 3.696 3.960 -0.007 0.000 0.248 264 G HA3 -0.260 3.696 3.960 -0.007 0.000 0.248 264 G C 0.851 175.709 174.900 -0.070 0.000 0.991 264 G CA 0.134 45.199 45.100 -0.058 0.000 0.689 264 G HN 0.645 nan 8.290 nan 0.000 0.522 265 R N -0.514 119.963 120.500 -0.038 0.000 2.362 265 R HA 0.178 4.513 4.340 -0.007 0.000 0.227 265 R C 0.696 176.969 176.300 -0.045 0.000 0.905 265 R CA 0.214 56.292 56.100 -0.037 0.000 1.067 265 R CB 0.127 30.427 30.300 -0.001 0.000 1.078 265 R HN 0.122 nan 8.270 nan 0.000 0.516 266 K N 0.992 121.360 120.400 -0.052 0.000 3.135 266 K HA 0.213 4.528 4.320 -0.007 0.000 0.210 266 K C 0.876 177.420 176.600 -0.092 0.000 1.176 266 K CA -0.160 56.092 56.287 -0.060 0.000 1.064 266 K CB 0.139 32.616 32.500 -0.038 0.000 1.009 266 K HN -0.048 nan 8.250 nan 0.000 0.472 267 I N 0.858 121.328 120.570 -0.167 0.000 2.335 267 I HA -0.244 3.922 4.170 -0.007 0.000 0.251 267 I C 1.325 177.305 176.117 -0.228 0.000 1.129 267 I CA 1.202 62.329 61.300 -0.287 0.000 1.402 267 I CB -0.239 37.485 38.000 -0.460 0.000 1.069 267 I HN 0.310 nan 8.210 nan 0.000 0.424 268 I N 0.222 120.708 120.570 -0.140 0.000 2.584 268 I HA -0.093 4.073 4.170 -0.007 0.000 0.255 268 I C 2.550 178.717 176.117 0.083 0.000 1.145 268 I CA 0.942 62.237 61.300 -0.008 0.000 1.462 268 I CB -1.234 36.759 38.000 -0.011 0.000 1.102 268 I HN 0.125 nan 8.210 nan 0.000 0.433 269 V N -1.698 118.253 119.914 0.062 0.000 3.041 269 V HA -0.040 4.075 4.120 -0.007 0.000 0.260 269 V C 1.564 177.807 176.094 0.247 0.000 1.105 269 V CA 1.436 63.822 62.300 0.145 0.000 1.125 269 V CB -0.625 31.263 31.823 0.109 0.000 0.730 269 V HN 0.146 nan 8.190 nan 0.000 0.479 270 D N 1.107 121.589 120.400 0.138 0.000 2.348 270 D HA 0.061 4.697 4.640 -0.007 0.000 0.211 270 D C 1.767 178.094 176.300 0.046 0.000 0.998 270 D CA 1.425 55.509 54.000 0.139 0.000 0.873 270 D CB 0.569 41.359 40.800 -0.016 0.000 0.925 270 D HN 0.816 nan 8.370 nan 0.000 0.524 271 T N -2.314 112.301 114.554 0.101 0.000 2.312 271 T HA 0.076 4.422 4.350 -0.007 0.000 0.175 271 T C 1.023 175.732 174.700 0.014 0.000 0.727 271 T CA -0.189 61.938 62.100 0.045 0.000 1.333 271 T CB -0.263 68.751 68.868 0.243 0.000 2.928 271 T HN -0.100 nan 8.240 nan 0.000 0.403 272 Y N 1.268 121.853 120.300 0.475 0.000 2.584 272 Y HA 0.569 5.114 4.550 -0.008 0.000 0.254 272 Y C 1.717 177.793 175.900 0.294 0.000 1.177 272 Y CA -0.596 57.731 58.100 0.379 0.000 1.216 272 Y CB 0.089 38.724 38.460 0.292 0.000 1.172 272 Y HN 0.867 nan 8.280 nan 0.000 0.529 273 G N 0.478 109.480 108.800 0.336 0.000 2.198 273 G HA2 -0.084 3.871 3.960 -0.007 0.000 0.260 273 G HA3 -0.084 3.871 3.960 -0.007 0.000 0.260 273 G C 1.088 176.193 174.900 0.341 0.000 1.025 273 G CA 0.402 45.671 45.100 0.282 0.000 0.769 273 G HN 1.217 nan 8.290 nan 0.000 0.507 274 G N -2.452 106.524 108.800 0.293 0.000 2.137 274 G HA2 -0.307 3.649 3.960 -0.007 0.000 0.237 274 G HA3 -0.307 3.649 3.960 -0.007 0.000 0.237 274 G C 0.926 175.947 174.900 0.202 0.000 1.002 274 G CA 0.999 46.236 45.100 0.230 0.000 0.702 274 G HN 0.926 nan 8.290 nan 0.000 0.515 275 W N 0.189 121.456 121.300 -0.056 0.000 2.699 275 W HA 0.304 4.960 4.660 -0.005 0.000 0.265 275 W C 1.618 177.728 176.519 -0.682 0.000 1.210 275 W CA 1.448 58.525 57.345 -0.446 0.000 1.414 275 W CB -0.071 29.009 29.460 -0.633 0.000 1.043 275 W HN 0.310 nan 8.180 nan 0.000 0.599 276 G N 0.551 109.143 108.800 -0.347 0.000 3.142 276 G HA2 0.402 4.358 3.960 -0.007 0.000 0.178 276 G HA3 0.402 4.358 3.960 -0.007 0.000 0.178 276 G C -0.789 173.956 174.900 -0.258 0.000 1.941 276 G CA 0.718 45.533 45.100 -0.474 0.000 0.902 276 G HN 0.151 nan 8.290 nan 0.000 0.517 277 A N -2.007 120.655 122.820 -0.263 0.000 2.594 277 A HA 0.697 5.013 4.320 -0.007 0.000 0.295 277 A C -1.661 175.781 177.584 -0.236 0.000 1.071 277 A CA -0.448 51.263 52.037 -0.543 0.000 0.685 277 A CB 1.371 19.469 19.000 -1.503 0.000 1.285 277 A HN 0.830 nan 8.150 nan 0.000 0.405 278 H N -0.160 118.826 119.070 -0.140 0.000 2.966 278 H HA 0.473 5.025 4.556 -0.007 0.000 0.347 278 H C 1.007 176.462 175.328 0.212 0.000 1.048 278 H CA 0.115 56.260 56.048 0.163 0.000 1.295 278 H CB 1.922 31.745 29.762 0.102 0.000 1.744 278 H HN 0.842 nan 8.280 nan 0.000 0.513 279 G N 1.914 111.028 108.800 0.522 0.000 2.572 279 G HA2 0.248 4.204 3.960 -0.007 0.000 0.216 279 G HA3 0.248 4.204 3.960 -0.007 0.000 0.216 279 G C 1.135 176.200 174.900 0.274 0.000 1.133 279 G CA 0.493 45.818 45.100 0.375 0.000 0.791 279 G HN 1.072 nan 8.290 nan 0.000 0.538 280 G N -1.534 107.511 108.800 0.410 0.000 2.192 280 G HA2 0.013 3.969 3.960 -0.007 0.000 0.193 280 G HA3 0.013 3.969 3.960 -0.007 0.000 0.193 280 G C 0.674 175.610 174.900 0.060 0.000 0.999 280 G CA 0.142 45.312 45.100 0.117 0.000 0.659 280 G HN 1.041 nan 8.290 nan 0.000 0.503 281 G N 0.627 109.505 108.800 0.130 0.000 2.361 281 G HA2 0.684 4.640 3.960 -0.007 0.000 0.260 281 G HA3 0.684 4.640 3.960 -0.007 0.000 0.260 281 G C 0.432 175.249 174.900 -0.137 0.000 1.261 281 G CA 0.973 46.077 45.100 0.006 0.000 0.897 281 G HN 1.457 nan 8.290 nan 0.000 0.499 282 A N 1.970 124.683 122.820 -0.178 0.000 2.302 282 A HA 0.738 5.054 4.320 -0.007 0.000 0.285 282 A C 0.327 177.787 177.584 -0.207 0.000 1.105 282 A CA -0.504 51.363 52.037 -0.284 0.000 0.816 282 A CB 0.654 19.560 19.000 -0.156 0.000 1.067 282 A HN 0.541 nan 8.150 nan 0.000 0.489 283 F N 0.816 120.685 119.950 -0.135 0.000 2.289 283 F HA 0.117 4.640 4.527 -0.007 0.000 0.280 283 F C 1.692 177.434 175.800 -0.096 0.000 1.045 283 F CA 0.167 58.065 58.000 -0.170 0.000 1.236 283 F CB -1.179 37.662 39.000 -0.265 0.000 1.116 283 F HN 0.381 nan 8.300 nan 0.000 0.550 284 S N 0.297 116.119 115.700 0.205 0.000 2.626 284 S HA 0.311 4.777 4.470 -0.007 0.000 0.303 284 S C 1.251 175.866 174.600 0.026 0.000 1.256 284 S CA 0.934 59.208 58.200 0.123 0.000 1.069 284 S CB -0.259 63.020 63.200 0.130 0.000 0.807 284 S HN 0.824 nan 8.310 nan 0.000 0.500 285 G N 3.005 111.798 108.800 -0.011 0.000 2.213 285 G HA2 -0.220 3.736 3.960 -0.007 0.000 0.236 285 G HA3 -0.220 3.736 3.960 -0.007 0.000 0.236 285 G C -0.214 174.630 174.900 -0.093 0.000 0.991 285 G CA -0.078 44.997 45.100 -0.041 0.000 0.629 285 G HN 0.609 nan 8.290 nan 0.000 0.517 286 K N 1.536 121.859 120.400 -0.128 0.000 2.182 286 K HA 0.518 4.834 4.320 -0.007 0.000 0.262 286 K C -0.118 176.312 176.600 -0.284 0.000 0.957 286 K CA -0.421 55.761 56.287 -0.175 0.000 0.842 286 K CB 1.518 33.934 32.500 -0.140 0.000 1.099 286 K HN 0.371 nan 8.250 nan 0.000 0.438 287 D N 0.617 120.842 120.400 -0.292 0.000 2.414 287 D HA -0.101 4.534 4.640 -0.007 0.000 0.259 287 D C 0.957 177.040 176.300 -0.363 0.000 1.269 287 D CA -0.131 53.653 54.000 -0.360 0.000 1.028 287 D CB 0.088 40.651 40.800 -0.396 0.000 1.093 287 D HN 0.622 nan 8.370 nan 0.000 0.545 288 Y N -2.961 117.254 120.300 -0.142 0.000 2.639 288 Y HA 0.029 4.575 4.550 -0.007 0.000 0.297 288 Y C 1.751 177.601 175.900 -0.085 0.000 1.151 288 Y CA 0.852 58.908 58.100 -0.073 0.000 1.335 288 Y CB -1.306 37.201 38.460 0.078 0.000 0.994 288 Y HN 0.306 nan 8.280 nan 0.000 0.548 289 T N -3.032 111.244 114.554 -0.463 0.000 3.088 289 T HA 0.099 4.444 4.350 -0.007 0.000 0.259 289 T C 0.405 174.988 174.700 -0.194 0.000 1.122 289 T CA -0.055 61.886 62.100 -0.265 0.000 1.095 289 T CB -0.113 68.569 68.868 -0.310 0.000 0.930 289 T HN -0.001 nan 8.240 nan 0.000 0.508 290 K N 2.702 122.976 120.400 -0.210 0.000 2.285 290 K HA 0.344 4.660 4.320 -0.007 0.000 0.286 290 K C 1.305 177.794 176.600 -0.185 0.000 1.072 290 K CA -0.356 55.824 56.287 -0.178 0.000 0.913 290 K CB 1.186 33.586 32.500 -0.166 0.000 1.067 290 K HN 0.091 nan 8.250 nan 0.000 0.479 291 V N -0.316 119.480 119.914 -0.196 0.000 2.568 291 V HA -0.262 3.854 4.120 -0.007 0.000 0.253 291 V C 1.158 177.154 176.094 -0.165 0.000 1.072 291 V CA 1.601 63.755 62.300 -0.245 0.000 1.084 291 V CB -0.295 31.314 31.823 -0.357 0.000 0.676 291 V HN 0.592 nan 8.190 nan 0.000 0.469 292 D N 0.302 120.638 120.400 -0.106 0.000 2.182 292 D HA -0.160 4.475 4.640 -0.007 0.000 0.201 292 D C 2.238 178.552 176.300 0.024 0.000 0.986 292 D CA 1.900 55.892 54.000 -0.013 0.000 0.847 292 D CB -0.021 40.779 40.800 0.000 0.000 0.942 292 D HN 0.579 nan 8.370 nan 0.000 0.467 293 R N -0.099 120.284 120.500 -0.194 0.000 2.039 293 R HA 0.047 4.383 4.340 -0.007 0.000 0.218 293 R C 2.428 178.151 176.300 -0.961 0.000 1.220 293 R CA 0.702 56.416 56.100 -0.643 0.000 0.993 293 R CB -0.022 29.919 30.300 -0.598 0.000 0.881 293 R HN -0.091 nan 8.270 nan 0.000 0.450 294 S N 0.996 116.360 115.700 -0.559 0.000 2.369 294 S HA -0.251 4.215 4.470 -0.007 0.000 0.225 294 S C 2.024 176.507 174.600 -0.196 0.000 1.043 294 S CA 1.697 59.699 58.200 -0.330 0.000 1.074 294 S CB -0.512 62.617 63.200 -0.119 0.000 0.962 294 S HN 0.567 nan 8.310 nan 0.000 0.433 295 A N 1.235 123.972 122.820 -0.138 0.000 1.972 295 A HA 0.122 4.437 4.320 -0.007 0.000 0.219 295 A C 2.309 179.928 177.584 0.059 0.000 1.169 295 A CA 1.727 53.779 52.037 0.024 0.000 0.635 295 A CB -0.959 18.072 19.000 0.052 0.000 0.810 295 A HN 0.540 nan 8.150 nan 0.000 0.446 296 A N -1.216 121.590 122.820 -0.024 0.000 1.930 296 A HA -0.017 4.299 4.320 -0.007 0.000 0.217 296 A C 2.073 179.741 177.584 0.141 0.000 1.175 296 A CA 1.421 53.518 52.037 0.101 0.000 0.627 296 A CB -0.685 18.443 19.000 0.213 0.000 0.815 296 A HN 0.523 nan 8.150 nan 0.000 0.443 297 Y N -0.126 120.066 120.300 -0.180 0.000 2.145 297 Y HA -0.076 4.470 4.550 -0.006 0.000 0.286 297 Y C 3.005 178.898 175.900 -0.010 0.000 1.145 297 Y CA 0.262 58.157 58.100 -0.341 0.000 1.148 297 Y CB -1.352 36.636 38.460 -0.786 0.000 0.981 297 Y HN 0.337 nan 8.280 nan 0.000 0.507 298 A N 0.158 123.119 122.820 0.234 0.000 1.908 298 A HA -0.133 4.182 4.320 -0.007 0.000 0.218 298 A C 2.543 180.266 177.584 0.232 0.000 1.181 298 A CA 2.123 54.357 52.037 0.328 0.000 0.627 298 A CB -1.151 18.018 19.000 0.281 0.000 0.818 298 A HN 0.376 nan 8.150 nan 0.000 0.445 299 A N -0.168 122.732 122.820 0.133 0.000 1.933 299 A HA -0.132 4.184 4.320 -0.007 0.000 0.218 299 A C 2.165 179.776 177.584 0.046 0.000 1.175 299 A CA 2.122 54.190 52.037 0.051 0.000 0.628 299 A CB -0.417 18.627 19.000 0.074 0.000 0.814 299 A HN 0.511 nan 8.150 nan 0.000 0.444 300 R N -1.216 119.327 120.500 0.071 0.000 2.075 300 R HA -0.173 4.163 4.340 -0.007 0.000 0.232 300 R C 1.766 178.189 176.300 0.205 0.000 1.126 300 R CA 1.864 57.987 56.100 0.039 0.000 0.963 300 R CB -0.990 29.189 30.300 -0.202 0.000 0.858 300 R HN 0.619 nan 8.270 nan 0.000 0.435 301 W N 1.111 122.458 121.300 0.078 0.000 2.315 301 W HA -0.251 4.404 4.660 -0.008 0.000 0.323 301 W C 2.113 178.610 176.519 -0.037 0.000 1.233 301 W CA 2.771 60.179 57.345 0.105 0.000 1.267 301 W CB -1.093 28.460 29.460 0.156 0.000 1.160 301 W HN 0.095 nan 8.180 nan 0.000 0.474 302 V N 0.303 120.026 119.914 -0.319 0.000 2.407 302 V HA -0.146 3.970 4.120 -0.007 0.000 0.248 302 V C 2.113 178.057 176.094 -0.249 0.000 1.055 302 V CA 2.565 64.448 62.300 -0.694 0.000 1.049 302 V CB -1.788 29.435 31.823 -0.999 0.000 0.662 302 V HN 0.238 nan 8.190 nan 0.000 0.455 303 A N 0.571 123.314 122.820 -0.129 0.000 1.877 303 A HA -0.213 4.102 4.320 -0.007 0.000 0.216 303 A C 2.430 179.984 177.584 -0.049 0.000 1.186 303 A CA 2.294 54.279 52.037 -0.086 0.000 0.620 303 A CB -0.723 18.233 19.000 -0.073 0.000 0.822 303 A HN 0.628 nan 8.150 nan 0.000 0.443 304 K N -0.247 120.168 120.400 0.024 0.000 2.097 304 K HA -0.108 4.208 4.320 -0.007 0.000 0.206 304 K C 2.220 178.859 176.600 0.064 0.000 1.049 304 K CA 1.522 57.850 56.287 0.069 0.000 0.933 304 K CB -0.156 32.446 32.500 0.171 0.000 0.717 304 K HN 0.443 nan 8.250 nan 0.000 0.442 305 S N 0.999 116.733 115.700 0.056 0.000 2.368 305 S HA -0.120 4.346 4.470 -0.007 0.000 0.225 305 S C 1.747 176.376 174.600 0.048 0.000 1.030 305 S CA 0.956 59.197 58.200 0.068 0.000 0.999 305 S CB -0.209 63.053 63.200 0.103 0.000 0.844 305 S HN 0.137 nan 8.310 nan 0.000 0.459 306 L N 1.718 122.944 121.223 0.006 0.000 1.989 306 L HA -0.110 4.225 4.340 -0.007 0.000 0.211 306 L C 2.672 179.531 176.870 -0.017 0.000 1.071 306 L CA 1.655 56.479 54.840 -0.026 0.000 0.749 306 L CB -1.315 40.704 42.059 -0.066 0.000 0.890 306 L HN 0.385 nan 8.230 nan 0.000 0.431 307 V N -2.907 116.995 119.914 -0.021 0.000 2.427 307 V HA -0.223 3.893 4.120 -0.007 0.000 0.248 307 V C 2.574 178.679 176.094 0.019 0.000 1.051 307 V CA 1.676 63.968 62.300 -0.014 0.000 1.048 307 V CB -0.712 31.087 31.823 -0.041 0.000 0.666 307 V HN 0.268 nan 8.190 nan 0.000 0.456 308 K N 1.558 121.979 120.400 0.035 0.000 2.147 308 K HA 0.154 4.469 4.320 -0.007 0.000 0.205 308 K C 1.974 178.618 176.600 0.073 0.000 1.049 308 K CA 1.560 57.879 56.287 0.054 0.000 0.936 308 K CB -0.868 31.672 32.500 0.067 0.000 0.722 308 K HN 0.659 nan 8.250 nan 0.000 0.446 309 A N -0.716 122.160 122.820 0.094 0.000 2.276 309 A HA 0.291 4.606 4.320 -0.007 0.000 0.212 309 A C 1.327 179.034 177.584 0.205 0.000 1.230 309 A CA 0.733 52.876 52.037 0.176 0.000 0.844 309 A CB -0.771 18.372 19.000 0.237 0.000 0.860 309 A HN 0.404 nan 8.150 nan 0.000 0.486 310 G N -0.780 108.086 108.800 0.111 0.000 2.189 310 G HA2 -0.318 3.638 3.960 -0.007 0.000 0.267 310 G HA3 -0.318 3.638 3.960 -0.007 0.000 0.267 310 G C 0.793 175.734 174.900 0.068 0.000 0.975 310 G CA 0.657 45.815 45.100 0.095 0.000 0.644 310 G HN 0.541 nan 8.290 nan 0.000 0.537 311 L N -0.041 121.193 121.223 0.017 0.000 2.622 311 L HA 0.242 4.578 4.340 -0.007 0.000 0.233 311 L C 1.478 178.315 176.870 -0.054 0.000 1.156 311 L CA 0.824 55.617 54.840 -0.077 0.000 0.866 311 L CB -0.584 41.344 42.059 -0.218 0.000 0.980 311 L HN 0.875 nan 8.230 nan 0.000 0.448 312 C N -4.840 114.447 119.300 -0.022 0.000 3.068 312 C HA 0.235 4.691 4.460 -0.007 0.000 0.344 312 C C 0.765 175.752 174.990 -0.006 0.000 1.223 312 C CA -1.229 57.781 59.018 -0.013 0.000 1.153 312 C CB 1.489 29.214 27.740 -0.026 0.000 1.396 312 C HN 0.211 nan 8.230 nan 0.000 0.485 313 R N 0.035 120.539 120.500 0.007 0.000 2.308 313 R HA 0.320 4.655 4.340 -0.007 0.000 0.202 313 R C 0.566 176.847 176.300 -0.032 0.000 0.898 313 R CA 0.226 56.324 56.100 -0.003 0.000 1.046 313 R CB 0.418 30.727 30.300 0.014 0.000 1.026 313 R HN 0.714 nan 8.270 nan 0.000 0.512 314 R N 0.774 121.269 120.500 -0.008 0.000 2.572 314 R HA 0.222 4.558 4.340 -0.007 0.000 0.273 314 R C -1.824 174.523 176.300 0.078 0.000 1.168 314 R CA -0.360 55.718 56.100 -0.036 0.000 1.021 314 R CB 1.655 31.974 30.300 0.032 0.000 1.249 314 R HN -0.063 nan 8.270 nan 0.000 0.423 315 V N 2.132 122.000 119.914 -0.077 0.000 2.962 315 V HA 0.633 4.749 4.120 -0.007 0.000 0.313 315 V C -1.042 175.093 176.094 0.068 0.000 1.099 315 V CA -1.096 61.210 62.300 0.010 0.000 0.971 315 V CB 2.269 34.054 31.823 -0.062 0.000 1.028 315 V HN 0.601 nan 8.190 nan 0.000 0.430 316 L N 3.935 125.279 121.223 0.201 0.000 2.454 316 L HA 0.553 4.888 4.340 -0.007 0.000 0.258 316 L C -0.628 176.399 176.870 0.263 0.000 1.025 316 L CA -0.329 54.708 54.840 0.328 0.000 0.901 316 L CB 1.286 43.607 42.059 0.436 0.000 1.210 316 L HN 0.776 nan 8.230 nan 0.000 0.457 317 V N 5.666 125.664 119.914 0.140 0.000 2.530 317 V HA 0.350 4.466 4.120 -0.007 0.000 0.282 317 V C -0.196 175.979 176.094 0.135 0.000 1.048 317 V CA -0.116 62.212 62.300 0.046 0.000 0.997 317 V CB 1.674 33.465 31.823 -0.054 0.000 0.987 317 V HN 0.926 nan 8.190 nan 0.000 0.477 318 Q N 4.993 124.833 119.800 0.067 0.000 2.357 318 Q HA 0.539 4.875 4.340 -0.007 0.000 0.266 318 Q C -1.571 174.353 176.000 -0.127 0.000 1.021 318 Q CA -0.451 55.373 55.803 0.035 0.000 0.784 318 Q CB 1.960 30.837 28.738 0.232 0.000 1.243 318 Q HN 0.754 nan 8.270 nan 0.000 0.465 319 V N 3.763 123.565 119.914 -0.186 0.000 2.384 319 V HA 0.557 4.673 4.120 -0.007 0.000 0.287 319 V C -0.964 174.942 176.094 -0.313 0.000 1.020 319 V CA -0.081 62.066 62.300 -0.255 0.000 0.850 319 V CB 1.788 33.476 31.823 -0.226 0.000 0.987 319 V HN 0.817 nan 8.190 nan 0.000 0.436 320 S N 6.160 121.651 115.700 -0.349 0.000 2.549 320 S HA 0.775 5.241 4.470 -0.007 0.000 0.297 320 S C -1.326 173.040 174.600 -0.390 0.000 1.115 320 S CA -0.254 57.789 58.200 -0.261 0.000 1.059 320 S CB 1.398 64.506 63.200 -0.154 0.000 1.046 320 S HN 0.701 nan 8.310 nan 0.000 0.506 321 Y N 0.256 120.525 120.300 -0.053 0.000 2.536 321 Y HA 0.661 5.206 4.550 -0.007 0.000 0.347 321 Y C 0.053 175.936 175.900 -0.027 0.000 1.000 321 Y CA -0.979 57.100 58.100 -0.034 0.000 1.051 321 Y CB 1.689 40.130 38.460 -0.032 0.000 1.259 321 Y HN 0.739 nan 8.280 nan 0.000 0.468 322 A N 2.802 125.717 122.820 0.157 0.000 2.331 322 A HA 0.545 4.861 4.320 -0.007 0.000 0.320 322 A C -0.742 176.886 177.584 0.073 0.000 1.138 322 A CA -0.817 51.268 52.037 0.081 0.000 0.790 322 A CB 0.521 19.549 19.000 0.047 0.000 1.206 322 A HN 0.874 nan 8.150 nan 0.000 0.470 323 I N 2.886 123.482 120.570 0.043 0.000 2.828 323 I HA 0.263 4.428 4.170 -0.007 0.000 0.292 323 I C 1.294 177.423 176.117 0.021 0.000 1.206 323 I CA 2.285 63.598 61.300 0.022 0.000 1.420 323 I CB 0.329 38.334 38.000 0.009 0.000 1.368 323 I HN 1.254 nan 8.210 nan 0.000 0.556 324 G N 4.939 113.749 108.800 0.016 0.000 2.399 324 G HA2 -0.237 3.719 3.960 -0.007 0.000 0.216 324 G HA3 -0.237 3.719 3.960 -0.007 0.000 0.216 324 G C 0.169 175.086 174.900 0.028 0.000 1.096 324 G CA -0.028 45.081 45.100 0.016 0.000 0.650 324 G HN 0.633 nan 8.290 nan 0.000 0.512 325 V N 2.124 122.064 119.914 0.044 0.000 2.637 325 V HA 0.559 4.675 4.120 -0.007 0.000 0.296 325 V C 1.642 177.788 176.094 0.087 0.000 1.046 325 V CA 0.882 63.217 62.300 0.058 0.000 1.066 325 V CB 1.146 33.005 31.823 0.060 0.000 0.968 325 V HN 1.001 nan 8.190 nan 0.000 0.483 326 A N 3.383 126.252 122.820 0.082 0.000 1.871 326 A HA 0.090 4.405 4.320 -0.007 0.000 0.211 326 A C 1.198 178.877 177.584 0.158 0.000 1.207 326 A CA 0.379 52.477 52.037 0.102 0.000 0.620 326 A CB -0.253 18.791 19.000 0.073 0.000 0.860 326 A HN 0.803 nan 8.150 nan 0.000 0.450 327 E N 1.646 121.912 120.200 0.111 0.000 2.376 327 E HA 0.213 4.559 4.350 -0.007 0.000 0.266 327 E C -2.359 174.281 176.600 0.067 0.000 1.009 327 E CA -2.208 54.247 56.400 0.092 0.000 0.902 327 E CB 0.380 30.109 29.700 0.048 0.000 0.972 327 E HN 0.261 nan 8.360 nan 0.000 0.439 328 P HA -0.113 nan 4.420 nan 0.000 0.262 328 P C -0.402 176.783 177.300 -0.192 0.000 1.182 328 P CA 0.069 62.990 63.100 -0.297 0.000 0.761 328 P CB 0.514 31.950 31.700 -0.440 0.000 0.795 329 L N 3.353 124.459 121.223 -0.194 0.000 2.480 329 L HA 0.253 4.589 4.340 -0.007 0.000 0.243 329 L C 0.075 176.866 176.870 -0.132 0.000 1.315 329 L CA 0.414 55.188 54.840 -0.110 0.000 1.231 329 L CB -1.238 40.789 42.059 -0.053 0.000 1.444 329 L HN 0.634 nan 8.230 nan 0.000 0.409 330 S N 2.901 118.518 115.700 -0.139 0.000 2.791 330 S HA -0.136 4.330 4.470 -0.007 0.000 0.855 330 S C -0.647 173.851 174.600 -0.170 0.000 0.833 330 S CA 0.142 58.265 58.200 -0.128 0.000 1.520 330 S CB -0.995 62.151 63.200 -0.089 0.000 1.092 330 S HN 0.795 nan 8.310 nan 0.000 0.298 331 I N 4.193 124.662 120.570 -0.167 0.000 2.441 331 I HA 0.799 4.964 4.170 -0.007 0.000 0.295 331 I C -0.336 175.659 176.117 -0.202 0.000 0.994 331 I CA -0.396 60.791 61.300 -0.188 0.000 1.144 331 I CB 2.009 39.901 38.000 -0.181 0.000 1.314 331 I HN 0.627 nan 8.210 nan 0.000 0.445 332 S N 7.866 123.419 115.700 -0.246 0.000 2.502 332 S HA 0.602 5.068 4.470 -0.007 0.000 0.304 332 S C -0.591 173.657 174.600 -0.587 0.000 1.097 332 S CA -0.606 57.325 58.200 -0.448 0.000 1.045 332 S CB 1.498 64.406 63.200 -0.487 0.000 1.019 332 S HN 0.395 nan 8.310 nan 0.000 0.481 333 I N 3.134 123.317 120.570 -0.645 0.000 2.336 333 I HA 0.418 4.584 4.170 -0.007 0.000 0.292 333 I C -1.097 174.625 176.117 -0.658 0.000 0.991 333 I CA -0.635 60.377 61.300 -0.481 0.000 1.227 333 I CB 0.535 38.364 38.000 -0.285 0.000 1.366 333 I HN 0.518 nan 8.210 nan 0.000 0.466 334 F N 3.945 123.827 119.950 -0.114 0.000 2.443 334 F HA 0.337 4.859 4.527 -0.007 0.000 0.369 334 F C 0.753 176.343 175.800 -0.350 0.000 1.090 334 F CA -0.547 57.316 58.000 -0.227 0.000 1.129 334 F CB 1.234 40.094 39.000 -0.234 0.000 1.367 334 F HN 0.294 nan 8.300 nan 0.000 0.465 335 T N 1.292 115.774 114.554 -0.120 0.000 2.899 335 T HA 0.190 4.536 4.350 -0.007 0.000 0.284 335 T C -0.182 174.386 174.700 -0.221 0.000 1.004 335 T CA -0.107 61.934 62.100 -0.098 0.000 1.043 335 T CB 0.757 69.609 68.868 -0.028 0.000 1.013 335 T HN 0.289 nan 8.240 nan 0.000 0.518 336 Y N 0.559 120.908 120.300 0.081 0.000 2.839 336 Y HA 0.448 4.993 4.550 -0.008 0.000 0.361 336 Y C 1.491 177.421 175.900 0.051 0.000 1.008 336 Y CA -0.627 57.520 58.100 0.077 0.000 1.534 336 Y CB -0.118 38.394 38.460 0.087 0.000 1.395 336 Y HN 1.028 nan 8.280 nan 0.000 0.534 337 G N 0.297 109.165 108.800 0.114 0.000 2.176 337 G HA2 -0.366 3.590 3.960 -0.007 0.000 0.252 337 G HA3 -0.366 3.590 3.960 -0.007 0.000 0.252 337 G C 0.971 175.916 174.900 0.075 0.000 1.024 337 G CA 0.887 46.034 45.100 0.079 0.000 0.755 337 G HN 0.569 nan 8.290 nan 0.000 0.507 338 T N -2.335 112.270 114.554 0.085 0.000 3.040 338 T HA 0.517 4.862 4.350 -0.007 0.000 0.250 338 T C 1.209 175.929 174.700 0.034 0.000 1.058 338 T CA 1.108 63.247 62.100 0.066 0.000 0.988 338 T CB 0.231 69.151 68.868 0.086 0.000 0.993 338 T HN 1.474 nan 8.240 nan 0.000 0.519 339 S N 0.068 115.780 115.700 0.020 0.000 2.565 339 S HA 0.542 5.008 4.470 -0.007 0.000 0.290 339 S C 0.487 175.085 174.600 -0.003 0.000 1.150 339 S CA -1.003 57.195 58.200 -0.004 0.000 1.058 339 S CB 2.230 65.412 63.200 -0.030 0.000 1.032 339 S HN 0.256 nan 8.310 nan 0.000 0.510 340 K N 0.895 121.292 120.400 -0.005 0.000 2.308 340 K HA 0.168 4.484 4.320 -0.007 0.000 0.197 340 K C 1.820 178.413 176.600 -0.012 0.000 1.049 340 K CA 0.104 56.392 56.287 0.000 0.000 0.991 340 K CB -0.020 32.488 32.500 0.013 0.000 0.836 340 K HN 0.538 nan 8.250 nan 0.000 0.500 341 K N 0.499 120.879 120.400 -0.034 0.000 2.057 341 K HA -0.053 4.263 4.320 -0.007 0.000 0.207 341 K C -0.108 176.463 176.600 -0.049 0.000 1.049 341 K CA 0.968 57.224 56.287 -0.052 0.000 0.931 341 K CB 0.116 32.553 32.500 -0.104 0.000 0.714 341 K HN 0.022 nan 8.250 nan 0.000 0.440 342 T N 1.145 115.669 114.554 -0.050 0.000 0.660 342 T HA -0.108 4.237 4.350 -0.007 0.000 0.762 342 T C -1.365 173.296 174.700 -0.065 0.000 0.990 342 T CA -0.280 61.793 62.100 -0.045 0.000 4.021 342 T CB -0.409 68.441 68.868 -0.030 0.000 2.273 342 T HN 0.310 nan 8.240 nan 0.000 0.396 343 E N 2.874 123.030 120.200 -0.073 0.000 2.820 343 E HA 0.265 4.611 4.350 -0.007 0.000 0.251 343 E C 0.948 177.494 176.600 -0.090 0.000 0.944 343 E CA 0.901 57.239 56.400 -0.102 0.000 0.955 343 E CB 0.149 29.775 29.700 -0.123 0.000 0.904 343 E HN 0.601 nan 8.360 nan 0.000 0.513 344 R N 2.080 122.519 120.500 -0.100 0.000 3.544 344 R HA -0.139 4.197 4.340 -0.007 0.000 0.333 344 R C -0.238 176.021 176.300 -0.068 0.000 1.125 344 R CA 1.208 57.259 56.100 -0.082 0.000 0.840 344 R CB -1.853 28.407 30.300 -0.068 0.000 1.503 344 R HN 0.789 nan 8.270 nan 0.000 0.478 345 E N -1.513 118.640 120.200 -0.078 0.000 2.583 345 E HA 0.218 4.564 4.350 -0.007 0.000 0.204 345 E C 1.039 177.576 176.600 -0.106 0.000 0.860 345 E CA 0.269 56.623 56.400 -0.077 0.000 1.473 345 E CB 0.203 29.862 29.700 -0.068 0.000 1.469 345 E HN 0.225 nan 8.360 nan 0.000 0.788 346 L N 1.218 122.368 121.223 -0.121 0.000 2.240 346 L HA -0.033 4.302 4.340 -0.007 0.000 0.211 346 L C 2.361 179.156 176.870 -0.124 0.000 1.106 346 L CA 0.334 55.087 54.840 -0.146 0.000 0.793 346 L CB 0.008 41.979 42.059 -0.147 0.000 0.927 346 L HN 0.142 nan 8.230 nan 0.000 0.446 347 L N 0.168 121.321 121.223 -0.116 0.000 2.093 347 L HA -0.170 4.166 4.340 -0.007 0.000 0.208 347 L C 2.363 179.189 176.870 -0.073 0.000 1.085 347 L CA 1.708 56.485 54.840 -0.105 0.000 0.755 347 L CB -0.364 41.626 42.059 -0.115 0.000 0.904 347 L HN 0.113 nan 8.230 nan 0.000 0.435 348 E N -0.952 119.206 120.200 -0.069 0.000 2.150 348 E HA -0.126 4.219 4.350 -0.007 0.000 0.193 348 E C 2.103 178.673 176.600 -0.049 0.000 0.985 348 E CA 1.204 57.574 56.400 -0.051 0.000 0.814 348 E CB -0.212 29.460 29.700 -0.046 0.000 0.752 348 E HN 0.342 nan 8.360 nan 0.000 0.466 349 V N -0.356 119.513 119.914 -0.076 0.000 2.343 349 V HA -0.227 3.889 4.120 -0.007 0.000 0.247 349 V C 2.292 178.365 176.094 -0.035 0.000 1.051 349 V CA 1.568 63.814 62.300 -0.090 0.000 1.036 349 V CB -0.386 31.325 31.823 -0.187 0.000 0.654 349 V HN 0.168 nan 8.190 nan 0.000 0.451 350 V N 0.500 120.417 119.914 0.006 0.000 2.453 350 V HA -0.215 3.901 4.120 -0.007 0.000 0.247 350 V C 1.964 178.135 176.094 0.127 0.000 1.048 350 V CA 2.226 64.612 62.300 0.143 0.000 1.049 350 V CB -1.009 30.841 31.823 0.044 0.000 0.672 350 V HN 0.610 nan 8.190 nan 0.000 0.457 351 N N -0.319 118.400 118.700 0.032 0.000 2.459 351 N HA -0.067 4.669 4.740 -0.007 0.000 0.181 351 N C 1.619 177.134 175.510 0.008 0.000 1.046 351 N CA 0.607 53.669 53.050 0.021 0.000 0.904 351 N CB 0.010 38.492 38.487 -0.008 0.000 0.964 351 N HN 0.462 nan 8.380 nan 0.000 0.444 352 K N -0.330 120.060 120.400 -0.016 0.000 2.361 352 K HA 0.168 4.484 4.320 -0.007 0.000 0.194 352 K C 0.360 176.906 176.600 -0.090 0.000 1.032 352 K CA 0.342 56.607 56.287 -0.038 0.000 1.048 352 K CB 0.480 32.960 32.500 -0.032 0.000 0.842 352 K HN 0.172 nan 8.250 nan 0.000 0.526 353 N N -0.353 118.252 118.700 -0.158 0.000 2.273 353 N HA 0.111 4.847 4.740 -0.007 0.000 0.192 353 N C -0.445 174.673 175.510 -0.654 0.000 1.132 353 N CA 0.344 53.141 53.050 -0.422 0.000 0.887 353 N CB 0.572 38.706 38.487 -0.588 0.000 1.048 353 N HN -0.071 nan 8.380 nan 0.000 0.490 354 F N 0.297 120.193 119.950 -0.090 0.000 2.563 354 F HA 0.363 4.885 4.527 -0.007 0.000 0.316 354 F C -0.258 175.545 175.800 0.005 0.000 1.076 354 F CA -1.307 56.650 58.000 -0.070 0.000 0.921 354 F CB 1.881 40.806 39.000 -0.125 0.000 1.209 354 F HN -0.288 nan 8.300 nan 0.000 0.462 355 D N 2.954 123.522 120.400 0.280 0.000 2.434 355 D HA 0.276 4.912 4.640 -0.007 0.000 0.275 355 D C 0.008 176.454 176.300 0.244 0.000 1.172 355 D CA -0.096 54.025 54.000 0.202 0.000 0.916 355 D CB 0.425 41.320 40.800 0.159 0.000 1.041 355 D HN 0.509 nan 8.370 nan 0.000 0.501 356 L N 2.194 123.548 121.223 0.218 0.000 2.762 356 L HA 0.155 4.491 4.340 -0.007 0.000 0.250 356 L C 1.114 178.155 176.870 0.285 0.000 1.160 356 L CA 0.201 55.185 54.840 0.240 0.000 0.951 356 L CB -0.452 41.701 42.059 0.156 0.000 1.148 356 L HN 0.029 nan 8.230 nan 0.000 0.424 357 R N 0.430 121.067 120.500 0.228 0.000 2.491 357 R HA 0.090 4.426 4.340 -0.007 0.000 0.283 357 R C -1.318 175.080 176.300 0.164 0.000 1.072 357 R CA -1.586 54.642 56.100 0.213 0.000 1.048 357 R CB 0.326 30.714 30.300 0.146 0.000 0.983 357 R HN -0.134 nan 8.270 nan 0.000 0.450 358 P HA -0.265 nan 4.420 nan 0.000 0.218 358 P C 1.234 178.572 177.300 0.064 0.000 1.165 358 P CA 1.855 64.959 63.100 0.006 0.000 0.922 358 P CB 0.066 31.719 31.700 -0.079 0.000 0.794 359 G N -0.849 107.994 108.800 0.072 0.000 2.440 359 G HA2 -0.246 3.710 3.960 -0.007 0.000 0.218 359 G HA3 -0.246 3.710 3.960 -0.007 0.000 0.218 359 G C 1.582 176.537 174.900 0.091 0.000 1.154 359 G CA 1.006 46.156 45.100 0.083 0.000 0.767 359 G HN 0.187 nan 8.290 nan 0.000 0.552 360 V N 1.138 121.117 119.914 0.108 0.000 2.515 360 V HA -0.122 3.994 4.120 -0.007 0.000 0.250 360 V C 2.750 178.933 176.094 0.149 0.000 1.058 360 V CA 1.271 63.647 62.300 0.127 0.000 1.064 360 V CB -0.382 31.531 31.823 0.151 0.000 0.675 360 V HN 0.395 nan 8.190 nan 0.000 0.461 361 I N 0.848 121.514 120.570 0.160 0.000 2.142 361 I HA -0.223 3.943 4.170 -0.007 0.000 0.240 361 I C 2.590 178.768 176.117 0.103 0.000 1.078 361 I CA 2.003 63.403 61.300 0.166 0.000 1.343 361 I CB -0.564 37.531 38.000 0.159 0.000 1.046 361 I HN 0.385 nan 8.210 nan 0.000 0.405 362 V N -0.403 119.565 119.914 0.090 0.000 2.490 362 V HA -0.239 3.877 4.120 -0.007 0.000 0.250 362 V C 2.567 178.660 176.094 -0.003 0.000 1.061 362 V CA 1.740 64.070 62.300 0.049 0.000 1.064 362 V CB -0.822 31.031 31.823 0.050 0.000 0.670 362 V HN 0.402 nan 8.190 nan 0.000 0.461 363 R N 0.174 120.688 120.500 0.022 0.000 2.062 363 R HA -0.132 4.204 4.340 -0.007 0.000 0.229 363 R C 2.067 178.378 176.300 0.019 0.000 1.128 363 R CA 2.103 58.210 56.100 0.012 0.000 0.960 363 R CB -0.494 29.828 30.300 0.036 0.000 0.855 363 R HN 0.568 nan 8.270 nan 0.000 0.432 364 D N 0.639 121.070 120.400 0.051 0.000 2.144 364 D HA -0.094 4.542 4.640 -0.007 0.000 0.200 364 D C 1.661 177.915 176.300 -0.077 0.000 0.978 364 D CA 0.980 55.008 54.000 0.048 0.000 0.833 364 D CB 0.025 40.932 40.800 0.178 0.000 0.961 364 D HN 0.267 nan 8.370 nan 0.000 0.470 365 L N 0.034 121.197 121.223 -0.101 0.000 2.592 365 L HA 0.073 4.409 4.340 -0.007 0.000 0.227 365 L C 0.023 176.878 176.870 -0.024 0.000 1.127 365 L CA -0.120 54.645 54.840 -0.125 0.000 0.884 365 L CB 0.002 42.033 42.059 -0.047 0.000 1.065 365 L HN -0.099 nan 8.230 nan 0.000 0.457 366 D N 0.818 121.199 120.400 -0.032 0.000 2.697 366 D HA -0.202 4.434 4.640 -0.007 0.000 0.238 366 D C 0.748 177.031 176.300 -0.029 0.000 1.152 366 D CA 0.541 54.514 54.000 -0.045 0.000 0.666 366 D CB -0.915 39.852 40.800 -0.056 0.000 1.037 366 D HN 0.248 nan 8.370 nan 0.000 0.423 367 L N -0.373 120.843 121.223 -0.011 0.000 2.650 367 L HA 0.007 4.343 4.340 -0.007 0.000 0.235 367 L C 2.125 178.966 176.870 -0.049 0.000 1.149 367 L CA 0.446 55.331 54.840 0.075 0.000 0.887 367 L CB -0.068 42.114 42.059 0.205 0.000 1.021 367 L HN 0.033 nan 8.230 nan 0.000 0.441 368 K N 0.011 120.269 120.400 -0.236 0.000 2.374 368 K HA 0.047 4.362 4.320 -0.007 0.000 0.196 368 K C 0.530 177.107 176.600 -0.039 0.000 1.023 368 K CA -0.070 56.053 56.287 -0.273 0.000 1.103 368 K CB 0.408 32.694 32.500 -0.358 0.000 0.848 368 K HN 0.004 nan 8.250 nan 0.000 0.528 369 K N 2.252 122.615 120.400 -0.061 0.000 2.218 369 K HA 0.083 4.398 4.320 -0.007 0.000 0.276 369 K C -2.417 174.125 176.600 -0.096 0.000 1.022 369 K CA -2.094 54.153 56.287 -0.067 0.000 0.946 369 K CB 0.775 33.219 32.500 -0.092 0.000 1.000 369 K HN -0.181 nan 8.250 nan 0.000 0.468 370 P HA 0.037 nan 4.420 nan 0.000 0.244 370 P C -0.152 177.101 177.300 -0.078 0.000 1.769 370 P CA 0.090 63.185 63.100 -0.008 0.000 1.102 370 P CB -0.152 31.573 31.700 0.042 0.000 1.937 371 I N -2.350 118.080 120.570 -0.234 0.000 4.154 371 I HA 0.087 4.253 4.170 -0.007 0.000 0.334 371 I C 0.822 176.871 176.117 -0.114 0.000 1.371 371 I CA -0.337 60.878 61.300 -0.142 0.000 1.110 371 I CB -0.906 37.028 38.000 -0.110 0.000 1.085 371 I HN -0.127 nan 8.210 nan 0.000 0.398 372 Y N 2.335 122.686 120.300 0.085 0.000 2.256 372 Y HA -0.195 4.351 4.550 -0.007 0.000 0.288 372 Y C 2.946 178.853 175.900 0.012 0.000 1.155 372 Y CA 2.126 60.258 58.100 0.052 0.000 1.203 372 Y CB -0.717 37.795 38.460 0.088 0.000 0.980 372 Y HN 0.367 nan 8.280 nan 0.000 0.530 373 Q N 1.229 121.112 119.800 0.139 0.000 2.079 373 Q HA -0.211 4.125 4.340 -0.007 0.000 0.200 373 Q C 1.988 178.015 176.000 0.045 0.000 0.974 373 Q CA 1.942 57.786 55.803 0.069 0.000 0.840 373 Q CB -0.086 28.660 28.738 0.013 0.000 0.898 373 Q HN 0.636 nan 8.270 nan 0.000 0.430 374 K N -1.234 119.207 120.400 0.069 0.000 2.439 374 K HA -0.028 4.288 4.320 -0.007 0.000 0.197 374 K C 1.621 178.319 176.600 0.163 0.000 1.041 374 K CA 1.422 57.789 56.287 0.133 0.000 0.970 374 K CB -0.059 32.541 32.500 0.166 0.000 0.773 374 K HN -0.048 nan 8.250 nan 0.000 0.479 375 T N 0.366 114.903 114.554 -0.027 0.000 3.054 375 T HA 0.175 4.520 4.350 -0.007 0.000 0.259 375 T C 1.586 175.983 174.700 -0.504 0.000 1.092 375 T CA 0.620 62.466 62.100 -0.423 0.000 1.121 375 T CB -0.066 68.440 68.868 -0.603 0.000 0.912 375 T HN 0.425 nan 8.240 nan 0.000 0.489 376 A N -0.349 122.382 122.820 -0.149 0.000 2.239 376 A HA 0.301 4.617 4.320 -0.007 0.000 0.209 376 A C 1.025 178.599 177.584 -0.017 0.000 1.171 376 A CA 0.004 52.035 52.037 -0.011 0.000 0.768 376 A CB -0.674 18.358 19.000 0.052 0.000 0.790 376 A HN 0.547 nan 8.150 nan 0.000 0.478 377 C N -3.491 115.762 119.300 -0.077 0.000 3.170 377 C HA 0.519 4.975 4.460 -0.007 0.000 0.319 377 C C -0.676 174.216 174.990 -0.163 0.000 1.260 377 C CA -0.467 58.429 59.018 -0.204 0.000 1.374 377 C CB -0.050 27.462 27.740 -0.380 0.000 1.739 377 C HN 0.889 nan 8.230 nan 0.000 0.479 378 Y N 2.032 122.294 120.300 -0.064 0.000 4.490 378 Y HA -0.057 4.489 4.550 -0.007 0.000 0.233 378 Y C 0.839 176.285 175.900 -0.757 0.000 1.101 378 Y CA 2.256 60.194 58.100 -0.270 0.000 2.010 378 Y CB -1.733 36.662 38.460 -0.107 0.000 1.622 378 Y HN 2.272 nan 8.280 nan 0.000 0.675 379 G N -1.226 107.346 108.800 -0.380 0.000 2.777 379 G HA2 -0.129 3.827 3.960 -0.007 0.000 0.686 379 G HA3 -0.129 3.827 3.960 -0.007 0.000 0.686 379 G C 0.006 174.904 174.900 -0.004 0.000 1.177 379 G CA -0.117 44.864 45.100 -0.198 0.000 0.775 379 G HN 0.431 nan 8.290 nan 0.000 0.613 380 H N 0.445 119.397 119.070 -0.196 0.000 2.482 380 H HA 0.309 4.861 4.556 -0.007 0.000 0.286 380 H C 0.990 176.229 175.328 -0.147 0.000 1.017 380 H CA 1.370 57.205 56.048 -0.355 0.000 1.322 380 H CB 0.130 29.471 29.762 -0.701 0.000 1.426 380 H HN 0.417 nan 8.280 nan 0.000 0.546 381 F N -0.867 119.300 119.950 0.362 0.000 2.480 381 F HA 0.553 5.076 4.527 -0.007 0.000 0.329 381 F C 1.294 177.290 175.800 0.328 0.000 1.091 381 F CA -0.319 57.900 58.000 0.364 0.000 0.972 381 F CB 1.954 41.100 39.000 0.244 0.000 1.150 381 F HN 0.203 nan 8.300 nan 0.000 0.467 382 G N 1.974 111.074 108.800 0.501 0.000 2.799 382 G HA2 -0.181 3.774 3.960 -0.007 0.000 0.200 382 G HA3 -0.181 3.774 3.960 -0.007 0.000 0.200 382 G C 0.229 175.251 174.900 0.203 0.000 1.206 382 G CA -0.916 44.382 45.100 0.330 0.000 0.827 382 G HN 0.517 nan 8.290 nan 0.000 0.511 383 R N 2.043 122.649 120.500 0.177 0.000 2.421 383 R HA 0.376 4.711 4.340 -0.007 0.000 0.305 383 R C 1.936 178.138 176.300 -0.163 0.000 1.039 383 R CA 0.524 56.602 56.100 -0.037 0.000 1.003 383 R CB 0.848 31.044 30.300 -0.173 0.000 0.959 383 R HN 0.563 nan 8.270 nan 0.000 0.427 384 S N 2.228 117.828 115.700 -0.168 0.000 2.469 384 S HA -0.192 4.274 4.470 -0.007 0.000 0.238 384 S C 1.369 175.777 174.600 -0.320 0.000 0.998 384 S CA 1.207 59.299 58.200 -0.179 0.000 0.957 384 S CB -0.161 62.975 63.200 -0.108 0.000 0.764 384 S HN 0.802 nan 8.310 nan 0.000 0.514 385 E N 0.011 119.905 120.200 -0.510 0.000 2.515 385 E HA -0.004 4.342 4.350 -0.007 0.000 0.201 385 E C -0.613 175.564 176.600 -0.705 0.000 1.071 385 E CA 0.083 56.129 56.400 -0.590 0.000 0.880 385 E CB -0.332 28.980 29.700 -0.648 0.000 0.828 385 E HN 0.558 nan 8.360 nan 0.000 0.540 386 F N 0.679 120.291 119.950 -0.564 0.000 2.421 386 F HA 0.326 4.849 4.527 -0.006 0.000 0.337 386 F C -1.509 173.699 175.800 -0.987 0.000 1.105 386 F CA -3.271 54.103 58.000 -1.043 0.000 1.049 386 F CB 1.192 39.145 39.000 -1.745 0.000 1.139 386 F HN -0.248 nan 8.300 nan 0.000 0.479 387 P HA -0.219 nan 4.420 nan 0.000 0.215 387 P C 1.290 178.362 177.300 -0.380 0.000 1.163 387 P CA 2.263 65.129 63.100 -0.389 0.000 0.894 387 P CB -0.157 31.411 31.700 -0.221 0.000 0.791 388 W N -0.277 120.869 121.300 -0.258 0.000 2.538 388 W HA 0.016 4.673 4.660 -0.006 0.000 0.254 388 W C 1.138 177.702 176.519 0.076 0.000 1.249 388 W CA 0.512 57.700 57.345 -0.261 0.000 1.253 388 W CB -1.239 28.165 29.460 -0.094 0.000 1.130 388 W HN -0.071 nan 8.180 nan 0.000 0.618 389 E N 0.835 120.964 120.200 -0.118 0.000 2.479 389 E HA 0.067 4.413 4.350 -0.007 0.000 0.193 389 E C 0.044 176.711 176.600 0.112 0.000 1.049 389 E CA 0.147 56.587 56.400 0.067 0.000 0.870 389 E CB 0.322 29.998 29.700 -0.039 0.000 0.944 389 E HN 0.137 nan 8.360 nan 0.000 0.492 390 V N 4.074 124.056 119.914 0.113 0.000 2.368 390 V HA 0.165 4.280 4.120 -0.007 0.000 0.266 390 V C -2.266 174.068 176.094 0.401 0.000 1.045 390 V CA -1.781 60.620 62.300 0.169 0.000 0.899 390 V CB 0.715 32.593 31.823 0.092 0.000 1.006 390 V HN -0.062 nan 8.190 nan 0.000 0.470 391 P HA 0.114 nan 4.420 nan 0.000 0.265 391 P C -0.257 177.198 177.300 0.258 0.000 1.193 391 P CA -0.106 63.159 63.100 0.275 0.000 0.765 391 P CB 0.582 32.377 31.700 0.158 0.000 0.823 392 K N 2.647 123.147 120.400 0.166 0.000 2.126 392 K HA 0.093 4.409 4.320 -0.007 0.000 0.257 392 K C 1.059 177.653 176.600 -0.010 0.000 1.007 392 K CA -0.334 55.980 56.287 0.046 0.000 0.928 392 K CB 0.568 32.880 32.500 -0.313 0.000 1.013 392 K HN 0.137 nan 8.250 nan 0.000 0.473 393 K N 1.931 122.313 120.400 -0.029 0.000 2.001 393 K HA -0.066 4.250 4.320 -0.007 0.000 0.214 393 K C -0.193 176.405 176.600 -0.004 0.000 1.050 393 K CA 1.249 57.526 56.287 -0.016 0.000 0.934 393 K CB -0.491 31.992 32.500 -0.028 0.000 0.718 393 K HN 0.548 nan 8.250 nan 0.000 0.443 394 L N 0.298 121.478 121.223 -0.071 0.000 2.706 394 L HA -0.158 4.177 4.340 -0.007 0.000 0.666 394 L C 0.181 177.159 176.870 0.180 0.000 1.021 394 L CA -0.521 54.326 54.840 0.011 0.000 1.360 394 L CB -1.388 40.733 42.059 0.104 0.000 1.957 394 L HN -0.015 nan 8.230 nan 0.000 0.920 395 V N 2.256 122.221 119.914 0.085 0.000 3.305 395 V HA -0.021 4.094 4.120 -0.007 0.000 0.269 395 V C 1.052 177.300 176.094 0.258 0.000 1.157 395 V CA 1.061 63.414 62.300 0.089 0.000 1.157 395 V CB -0.915 30.913 31.823 0.008 0.000 0.772 395 V HN 0.619 nan 8.190 nan 0.000 0.498 396 F N 0.000 119.911 119.950 -0.065 0.000 2.286 396 F HA 0.000 4.524 4.527 -0.004 0.000 0.279 396 F CA 0.000 57.972 58.000 -0.047 0.000 1.383 396 F CB 0.000 38.979 39.000 -0.035 0.000 1.145 396 F HN 0.000 nan 8.300 nan 0.000 0.574