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 1o9t_1_A 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 3.959 3.960 -0.001 0.000 0.244 17 G C 0.000 174.852 174.900 -0.081 0.000 0.946 17 G CA 0.000 45.075 45.100 -0.041 0.000 0.502 18 A N 0.597 123.379 122.820 -0.064 0.000 2.627 18 A HA 0.415 4.735 4.320 -0.001 0.000 0.227 18 A C 0.219 177.856 177.584 0.089 0.000 1.068 18 A CA 1.507 53.526 52.037 -0.032 0.000 0.825 18 A CB -0.158 18.871 19.000 0.047 0.000 0.938 18 A HN 1.986 nan 8.150 nan 0.000 0.488 19 F N -1.005 119.024 119.950 0.131 0.000 2.829 19 F HA 0.605 5.132 4.527 -0.001 0.000 0.319 19 F C -1.101 174.806 175.800 0.179 0.000 1.153 19 F CA -1.688 56.376 58.000 0.107 0.000 0.912 19 F CB 0.228 39.268 39.000 0.067 0.000 1.292 19 F HN 0.972 nan 8.300 nan 0.000 0.447 20 M N 1.891 121.805 119.600 0.524 0.000 2.662 20 M HA 0.907 5.387 4.480 -0.001 0.000 0.310 20 M C -2.166 174.230 176.300 0.159 0.000 1.204 20 M CA -0.622 54.935 55.300 0.429 0.000 0.891 20 M CB 3.243 35.960 32.600 0.194 0.000 1.732 20 M HN 0.707 nan 8.290 nan 0.000 0.467 21 F N -0.339 119.662 119.950 0.084 0.000 2.613 21 F HA 0.757 5.284 4.527 -0.001 0.000 0.310 21 F C -1.346 174.467 175.800 0.021 0.000 1.085 21 F CA 0.017 57.930 58.000 -0.145 0.000 0.945 21 F CB 2.744 41.495 39.000 -0.414 0.000 1.298 21 F HN 0.795 nan 8.300 nan 0.000 0.455 22 T N 2.161 116.670 114.554 -0.076 0.000 2.900 22 T HA 0.711 5.060 4.350 -0.001 0.000 0.295 22 T C -1.258 173.523 174.700 0.134 0.000 1.044 22 T CA -0.755 61.377 62.100 0.053 0.000 0.995 22 T CB 1.863 70.674 68.868 -0.094 0.000 1.072 22 T HN 0.502 nan 8.240 nan 0.000 0.473 23 S N 1.143 116.956 115.700 0.189 0.000 2.588 23 S HA 0.677 5.146 4.470 -0.001 0.000 0.275 23 S C -1.123 173.533 174.600 0.092 0.000 1.130 23 S CA -1.078 57.228 58.200 0.177 0.000 0.855 23 S CB 2.142 65.498 63.200 0.260 0.000 1.116 23 S HN 0.904 nan 8.310 nan 0.000 0.472 24 E N -0.343 119.891 120.200 0.056 0.000 2.445 24 E HA 0.841 5.190 4.350 -0.001 0.000 0.273 24 E C -1.069 175.540 176.600 0.014 0.000 0.961 24 E CA -0.858 55.565 56.400 0.038 0.000 0.807 24 E CB 1.992 31.710 29.700 0.030 0.000 1.362 24 E HN 0.401 nan 8.360 nan 0.000 0.453 25 S N -0.159 115.569 115.700 0.047 0.000 2.567 25 S HA 0.546 5.016 4.470 -0.001 0.000 0.270 25 S C -1.605 173.052 174.600 0.094 0.000 1.152 25 S CA -0.262 57.997 58.200 0.098 0.000 0.835 25 S CB 1.526 64.834 63.200 0.180 0.000 1.115 25 S HN 1.032 nan 8.310 nan 0.000 0.459 26 V N 0.951 120.906 119.914 0.069 0.000 2.914 26 V HA 1.018 5.137 4.120 -0.001 0.000 0.314 26 V C 0.717 176.845 176.094 0.057 0.000 1.084 26 V CA -0.242 62.077 62.300 0.031 0.000 0.963 26 V CB 1.045 32.741 31.823 -0.211 0.000 1.025 26 V HN 1.131 nan 8.190 nan 0.000 0.432 27 G N 0.851 109.722 108.800 0.117 0.000 2.616 27 G HA2 0.376 4.335 3.960 -0.001 0.000 0.268 27 G HA3 0.376 4.335 3.960 -0.001 0.000 0.268 27 G C 0.282 175.177 174.900 -0.009 0.000 1.213 27 G CA -0.115 45.032 45.100 0.078 0.000 0.926 27 G HN 0.933 nan 8.290 nan 0.000 0.523 28 E N -0.247 119.914 120.200 -0.065 0.000 2.333 28 E HA -0.056 4.294 4.350 -0.001 0.000 0.198 28 E C 2.260 178.908 176.600 0.079 0.000 1.007 28 E CA 0.711 57.082 56.400 -0.048 0.000 0.845 28 E CB 0.073 29.763 29.700 -0.016 0.000 0.766 28 E HN 0.512 nan 8.360 nan 0.000 0.507 29 G N 0.138 109.016 108.800 0.132 0.000 2.777 29 G HA2 -0.133 3.827 3.960 -0.001 0.000 0.211 29 G HA3 -0.133 3.827 3.960 -0.001 0.000 0.211 29 G C 0.438 175.512 174.900 0.291 0.000 1.149 29 G CA -0.309 44.962 45.100 0.285 0.000 0.785 29 G HN 0.249 nan 8.290 nan 0.000 0.536 30 H N 1.558 120.716 119.070 0.147 0.000 3.004 30 H HA 0.051 4.607 4.556 -0.001 0.000 0.316 30 H C -1.343 174.045 175.328 0.100 0.000 1.014 30 H CA -1.089 55.042 56.048 0.138 0.000 1.454 30 H CB 1.675 31.500 29.762 0.105 0.000 1.472 30 H HN -0.043 nan 8.280 nan 0.000 0.571 31 P HA -0.224 nan 4.420 nan 0.000 0.219 31 P C 1.028 178.366 177.300 0.064 0.000 1.161 31 P CA 1.688 64.754 63.100 -0.057 0.000 0.909 31 P CB 0.361 31.973 31.700 -0.146 0.000 0.793 32 D N -1.071 119.453 120.400 0.207 0.000 2.117 32 D HA -0.136 4.503 4.640 -0.001 0.000 0.197 32 D C 1.830 178.226 176.300 0.161 0.000 0.987 32 D CA 1.263 55.389 54.000 0.211 0.000 0.829 32 D CB -0.492 40.471 40.800 0.270 0.000 0.961 32 D HN 0.069 nan 8.370 nan 0.000 0.460 33 K N 0.379 120.904 120.400 0.209 0.000 2.288 33 K HA 0.092 4.411 4.320 -0.001 0.000 0.201 33 K C 2.003 178.643 176.600 0.066 0.000 1.048 33 K CA 0.138 56.485 56.287 0.100 0.000 0.956 33 K CB -0.163 32.375 32.500 0.064 0.000 0.746 33 K HN 0.206 nan 8.250 nan 0.000 0.461 34 I N -0.437 120.173 120.570 0.068 0.000 2.286 34 I HA -0.324 3.845 4.170 -0.001 0.000 0.245 34 I C 1.744 177.866 176.117 0.008 0.000 1.104 34 I CA 0.859 62.169 61.300 0.017 0.000 1.397 34 I CB -0.239 37.728 38.000 -0.056 0.000 1.072 34 I HN 0.154 nan 8.210 nan 0.000 0.417 35 C N 0.449 119.763 119.300 0.023 0.000 2.440 35 C HA -0.129 4.331 4.460 -0.001 0.000 0.278 35 C C 2.420 177.431 174.990 0.035 0.000 1.295 35 C CA 0.429 59.462 59.018 0.026 0.000 1.738 35 C CB -0.939 26.819 27.740 0.031 0.000 1.987 35 C HN 0.509 nan 8.230 nan 0.000 0.492 36 D N 0.428 120.856 120.400 0.046 0.000 2.117 36 D HA -0.129 4.511 4.640 -0.001 0.000 0.197 36 D C 2.300 178.635 176.300 0.059 0.000 0.987 36 D CA 1.301 55.337 54.000 0.059 0.000 0.829 36 D CB -0.385 40.460 40.800 0.075 0.000 0.961 36 D HN 0.627 nan 8.370 nan 0.000 0.460 37 Q N 0.073 119.900 119.800 0.045 0.000 2.049 37 Q HA -0.031 4.309 4.340 -0.001 0.000 0.198 37 Q C 2.546 178.569 176.000 0.039 0.000 0.971 37 Q CA 0.645 56.471 55.803 0.038 0.000 0.833 37 Q CB 0.086 28.841 28.738 0.029 0.000 0.896 37 Q HN 0.311 nan 8.270 nan 0.000 0.434 38 I N 0.524 121.114 120.570 0.034 0.000 2.208 38 I HA -0.296 3.874 4.170 -0.001 0.000 0.245 38 I C 2.248 178.401 176.117 0.060 0.000 1.097 38 I CA 0.978 62.303 61.300 0.042 0.000 1.363 38 I CB -0.245 37.775 38.000 0.033 0.000 1.051 38 I HN 0.112 nan 8.210 nan 0.000 0.413 39 S N 0.256 115.987 115.700 0.051 0.000 2.368 39 S HA -0.190 4.279 4.470 -0.001 0.000 0.225 39 S C 1.589 176.224 174.600 0.058 0.000 1.030 39 S CA 1.375 59.603 58.200 0.048 0.000 0.999 39 S CB -0.268 62.949 63.200 0.029 0.000 0.844 39 S HN 0.434 nan 8.310 nan 0.000 0.459 40 D N 1.248 121.690 120.400 0.070 0.000 2.277 40 D HA 0.146 4.786 4.640 -0.001 0.000 0.208 40 D C 2.005 178.375 176.300 0.116 0.000 0.962 40 D CA 0.783 54.844 54.000 0.101 0.000 0.865 40 D CB -0.253 40.626 40.800 0.131 0.000 0.939 40 D HN 0.368 nan 8.370 nan 0.000 0.510 41 A N 0.444 123.315 122.820 0.085 0.000 1.930 41 A HA -0.104 4.216 4.320 -0.001 0.000 0.217 41 A C 2.409 180.056 177.584 0.105 0.000 1.175 41 A CA 0.900 52.980 52.037 0.072 0.000 0.627 41 A CB -0.506 18.519 19.000 0.042 0.000 0.815 41 A HN 0.141 nan 8.150 nan 0.000 0.443 42 V N -0.244 119.750 119.914 0.133 0.000 2.667 42 V HA -0.172 3.948 4.120 -0.001 0.000 0.252 42 V C 2.416 178.643 176.094 0.222 0.000 1.065 42 V CA 1.668 64.090 62.300 0.204 0.000 1.083 42 V CB -0.635 31.329 31.823 0.236 0.000 0.692 42 V HN 0.581 nan 8.190 nan 0.000 0.468 43 L N 0.436 121.748 121.223 0.147 0.000 2.072 43 L HA -0.085 4.254 4.340 -0.001 0.000 0.205 43 L C 1.999 179.005 176.870 0.226 0.000 1.079 43 L CA 1.987 56.912 54.840 0.142 0.000 0.752 43 L CB -0.894 41.215 42.059 0.085 0.000 0.906 43 L HN 0.245 nan 8.230 nan 0.000 0.436 44 D N 0.205 120.731 120.400 0.210 0.000 2.097 44 D HA -0.134 4.506 4.640 -0.001 0.000 0.195 44 D C 2.216 178.594 176.300 0.131 0.000 0.989 44 D CA 1.633 55.738 54.000 0.175 0.000 0.827 44 D CB -0.325 40.544 40.800 0.114 0.000 0.966 44 D HN 0.461 nan 8.370 nan 0.000 0.456 45 A N 0.226 123.113 122.820 0.111 0.000 2.076 45 A HA -0.224 4.095 4.320 -0.001 0.000 0.220 45 A C 1.859 179.439 177.584 -0.007 0.000 1.160 45 A CA 1.421 53.478 52.037 0.033 0.000 0.653 45 A CB -0.635 18.362 19.000 -0.005 0.000 0.801 45 A HN 0.393 nan 8.150 nan 0.000 0.455 46 H N -1.872 117.219 119.070 0.034 0.000 2.418 46 H HA 0.065 4.621 4.556 -0.001 0.000 0.300 46 H C 1.754 177.122 175.328 0.067 0.000 1.041 46 H CA 1.041 57.115 56.048 0.043 0.000 1.364 46 H CB 0.047 29.847 29.762 0.063 0.000 1.439 46 H HN 0.364 nan 8.280 nan 0.000 0.540 47 L N 1.577 122.933 121.223 0.222 0.000 2.127 47 L HA -0.160 4.180 4.340 -0.001 0.000 0.211 47 L C 2.194 179.124 176.870 0.100 0.000 1.089 47 L CA 1.478 56.428 54.840 0.182 0.000 0.757 47 L CB -0.450 41.739 42.059 0.218 0.000 0.899 47 L HN 0.117 nan 8.230 nan 0.000 0.434 48 K N -0.938 119.502 120.400 0.066 0.000 2.209 48 K HA -0.142 4.178 4.320 -0.001 0.000 0.204 48 K C 1.722 178.328 176.600 0.009 0.000 1.048 48 K CA 1.108 57.410 56.287 0.024 0.000 0.940 48 K CB -0.051 32.452 32.500 0.004 0.000 0.729 48 K HN 0.487 nan 8.250 nan 0.000 0.451 49 Q N -0.511 119.292 119.800 0.004 0.000 2.280 49 Q HA 0.036 4.375 4.340 -0.001 0.000 0.228 49 Q C -0.531 175.479 176.000 0.018 0.000 0.857 49 Q CA 0.058 55.855 55.803 -0.009 0.000 0.939 49 Q CB 1.031 29.738 28.738 -0.053 0.000 1.114 49 Q HN 0.028 nan 8.270 nan 0.000 0.514 50 D N -0.314 120.118 120.400 0.054 0.000 2.474 50 D HA 0.143 4.782 4.640 -0.001 0.000 0.234 50 D C -2.472 173.904 176.300 0.127 0.000 1.323 50 D CA -1.566 52.483 54.000 0.082 0.000 0.915 50 D CB 1.326 42.181 40.800 0.092 0.000 1.487 50 D HN -0.232 nan 8.370 nan 0.000 0.524 51 P HA 0.024 nan 4.420 nan 0.000 0.229 51 P C 0.084 177.523 177.300 0.231 0.000 1.150 51 P CA 0.916 64.096 63.100 0.132 0.000 0.765 51 P CB 0.142 31.872 31.700 0.050 0.000 0.783 52 N N -1.334 117.492 118.700 0.211 0.000 2.204 52 N HA 0.215 4.955 4.740 -0.001 0.000 0.219 52 N C 0.063 175.676 175.510 0.171 0.000 1.151 52 N CA -0.323 52.876 53.050 0.249 0.000 0.867 52 N CB 0.219 38.801 38.487 0.158 0.000 1.043 52 N HN -0.013 nan 8.380 nan 0.000 0.516 53 A N 0.960 123.884 122.820 0.174 0.000 2.520 53 A HA 0.136 4.456 4.320 -0.001 0.000 0.245 53 A C 0.136 177.730 177.584 0.016 0.000 1.072 53 A CA 0.365 52.476 52.037 0.123 0.000 0.761 53 A CB 0.220 19.344 19.000 0.207 0.000 1.004 53 A HN 0.040 nan 8.150 nan 0.000 0.499 54 K N 1.934 122.313 120.400 -0.035 0.000 2.263 54 K HA 0.473 4.792 4.320 -0.001 0.000 0.282 54 K C -0.903 175.617 176.600 -0.134 0.000 1.089 54 K CA 0.095 56.314 56.287 -0.113 0.000 0.907 54 K CB 1.043 33.489 32.500 -0.091 0.000 1.148 54 K HN 0.369 nan 8.250 nan 0.000 0.470 55 V N 2.042 121.854 119.914 -0.169 0.000 2.459 55 V HA 0.770 4.889 4.120 -0.001 0.000 0.295 55 V C -0.453 175.547 176.094 -0.157 0.000 1.029 55 V CA -0.956 61.237 62.300 -0.178 0.000 0.874 55 V CB 1.653 33.371 31.823 -0.174 0.000 0.985 55 V HN 0.716 nan 8.190 nan 0.000 0.438 56 A N 4.210 126.951 122.820 -0.132 0.000 3.005 56 A HA 0.674 4.994 4.320 -0.001 0.000 0.308 56 A C -0.440 177.091 177.584 -0.089 0.000 1.173 56 A CA -0.315 51.657 52.037 -0.108 0.000 0.796 56 A CB 0.538 19.478 19.000 -0.100 0.000 1.325 56 A HN 1.224 nan 8.150 nan 0.000 0.467 57 C N 0.726 119.979 119.300 -0.078 0.000 3.080 57 C HA 1.022 5.481 4.460 -0.001 0.000 0.307 57 C C -0.764 174.201 174.990 -0.041 0.000 1.311 57 C CA -0.544 58.438 59.018 -0.060 0.000 1.533 57 C CB 1.429 29.137 27.740 -0.053 0.000 1.970 57 C HN 1.027 nan 8.230 nan 0.000 0.467 58 E N 0.556 120.737 120.200 -0.032 0.000 2.433 58 E HA 0.753 5.102 4.350 -0.001 0.000 0.278 58 E C -1.363 175.231 176.600 -0.010 0.000 0.976 58 E CA -0.430 55.959 56.400 -0.019 0.000 0.793 58 E CB 2.015 31.701 29.700 -0.024 0.000 1.311 58 E HN 0.703 nan 8.360 nan 0.000 0.460 59 T N 0.500 115.055 114.554 0.003 0.000 2.907 59 T HA 0.582 4.931 4.350 -0.001 0.000 0.292 59 T C -0.973 173.736 174.700 0.015 0.000 1.043 59 T CA -0.687 61.420 62.100 0.012 0.000 1.003 59 T CB 1.699 70.580 68.868 0.023 0.000 1.084 59 T HN 0.358 nan 8.240 nan 0.000 0.483 60 V N 1.614 121.541 119.914 0.022 0.000 2.760 60 V HA 0.695 4.814 4.120 -0.001 0.000 0.309 60 V C -0.224 175.901 176.094 0.052 0.000 1.077 60 V CA -0.932 61.384 62.300 0.027 0.000 0.910 60 V CB 1.539 33.371 31.823 0.015 0.000 1.008 60 V HN 1.284 nan 8.190 nan 0.000 0.424 61 C N 2.849 122.189 119.300 0.067 0.000 2.898 61 C HA 0.972 5.431 4.460 -0.001 0.000 0.304 61 C C -0.826 174.226 174.990 0.104 0.000 1.237 61 C CA -1.069 58.026 59.018 0.130 0.000 1.529 61 C CB 1.563 29.416 27.740 0.188 0.000 2.021 61 C HN 1.039 nan 8.230 nan 0.000 0.474 62 K N 2.015 122.470 120.400 0.092 0.000 2.690 62 K HA 0.364 4.683 4.320 -0.001 0.000 0.305 62 K C -0.585 175.953 176.600 -0.105 0.000 1.200 62 K CA 0.159 56.449 56.287 0.005 0.000 1.071 62 K CB 0.731 33.225 32.500 -0.011 0.000 1.366 62 K HN 1.198 nan 8.250 nan 0.000 0.513 63 T N 1.904 116.341 114.554 -0.194 0.000 2.348 63 T HA -0.159 4.191 4.350 -0.001 0.000 0.523 63 T C 0.758 175.114 174.700 -0.574 0.000 0.831 63 T CA 1.229 63.097 62.100 -0.388 0.000 2.766 63 T CB -1.275 67.464 68.868 -0.214 0.000 1.696 63 T HN 1.249 nan 8.240 nan 0.000 0.448 64 G N 2.180 110.232 108.800 -1.247 0.000 2.305 64 G HA2 -0.220 3.740 3.960 -0.001 0.000 0.287 64 G HA3 -0.220 3.740 3.960 -0.001 0.000 0.287 64 G C -0.083 174.613 174.900 -0.341 0.000 1.036 64 G CA 0.573 45.147 45.100 -0.878 0.000 0.887 64 G HN 1.088 nan 8.290 nan 0.000 0.505 65 M N 0.012 119.494 119.600 -0.196 0.000 2.221 65 M HA 0.456 4.935 4.480 -0.001 0.000 0.259 65 M C -1.260 175.118 176.300 0.130 0.000 1.001 65 M CA -0.530 54.768 55.300 -0.005 0.000 1.009 65 M CB 1.957 34.532 32.600 -0.042 0.000 1.939 65 M HN -0.023 nan 8.290 nan 0.000 0.477 66 V N 5.518 125.527 119.914 0.158 0.000 2.448 66 V HA 0.543 4.663 4.120 -0.001 0.000 0.295 66 V C -0.722 175.420 176.094 0.081 0.000 1.025 66 V CA -0.637 61.753 62.300 0.151 0.000 0.859 66 V CB 2.056 33.984 31.823 0.174 0.000 0.988 66 V HN 0.792 nan 8.190 nan 0.000 0.431 67 L N 5.698 126.954 121.223 0.054 0.000 2.298 67 L HA 0.586 4.925 4.340 -0.001 0.000 0.284 67 L C -0.859 176.018 176.870 0.011 0.000 1.013 67 L CA -0.530 54.324 54.840 0.024 0.000 0.824 67 L CB 1.393 43.459 42.059 0.012 0.000 1.221 67 L HN 0.558 nan 8.230 nan 0.000 0.418 68 L N 5.162 126.381 121.223 -0.007 0.000 2.265 68 L HA 0.448 4.788 4.340 -0.001 0.000 0.289 68 L C -0.859 175.971 176.870 -0.066 0.000 1.033 68 L CA -0.273 54.549 54.840 -0.030 0.000 0.814 68 L CB 1.053 43.088 42.059 -0.041 0.000 1.203 68 L HN 0.736 nan 8.230 nan 0.000 0.423 69 C N 2.984 122.250 119.300 -0.056 0.000 2.595 69 C HA 1.012 5.471 4.460 -0.001 0.000 0.338 69 C C 0.523 175.468 174.990 -0.075 0.000 1.219 69 C CA -0.332 58.647 59.018 -0.065 0.000 1.811 69 C CB 1.229 28.942 27.740 -0.045 0.000 2.313 69 C HN 1.027 nan 8.230 nan 0.000 0.499 70 G N 1.005 109.759 108.800 -0.077 0.000 2.333 70 G HA2 0.340 4.299 3.960 -0.001 0.000 0.330 70 G HA3 0.340 4.299 3.960 -0.001 0.000 0.330 70 G C -2.050 172.801 174.900 -0.081 0.000 1.465 70 G CA -0.473 44.580 45.100 -0.078 0.000 0.996 70 G HN 0.602 nan 8.290 nan 0.000 0.655 71 E N 0.368 120.523 120.200 -0.075 0.000 2.186 71 E HA 0.507 4.857 4.350 -0.001 0.000 0.255 71 E C -0.355 176.199 176.600 -0.076 0.000 0.881 71 E CA -0.580 55.781 56.400 -0.065 0.000 0.752 71 E CB 1.218 30.885 29.700 -0.056 0.000 1.176 71 E HN 0.814 nan 8.360 nan 0.000 0.421 72 I N 0.279 120.807 120.570 -0.070 0.000 2.468 72 I HA 0.443 4.613 4.170 -0.001 0.000 0.285 72 I C -0.378 175.720 176.117 -0.032 0.000 1.039 72 I CA -0.701 60.543 61.300 -0.093 0.000 1.074 72 I CB 1.972 39.850 38.000 -0.203 0.000 1.228 72 I HN -0.032 nan 8.210 nan 0.000 0.436 73 T N 4.842 119.379 114.554 -0.029 0.000 2.794 73 T HA 0.402 4.751 4.350 -0.001 0.000 0.304 73 T C -0.019 174.707 174.700 0.044 0.000 0.973 73 T CA -0.038 62.069 62.100 0.011 0.000 0.972 73 T CB 0.416 69.281 68.868 -0.004 0.000 0.952 73 T HN 0.751 nan 8.240 nan 0.000 0.509 74 S N 2.906 118.668 115.700 0.105 0.000 2.671 74 S HA 0.733 5.202 4.470 -0.001 0.000 0.277 74 S C -1.063 173.617 174.600 0.134 0.000 1.165 74 S CA -0.874 57.425 58.200 0.166 0.000 0.822 74 S CB 1.612 65.046 63.200 0.390 0.000 1.150 74 S HN 0.675 nan 8.310 nan 0.000 0.479 75 M N 2.735 122.401 119.600 0.109 0.000 2.693 75 M HA 0.662 5.142 4.480 -0.001 0.000 0.224 75 M C -1.037 175.280 176.300 0.028 0.000 1.149 75 M CA -0.067 55.270 55.300 0.062 0.000 0.622 75 M CB 0.582 33.212 32.600 0.049 0.000 1.443 75 M HN 0.742 nan 8.290 nan 0.000 0.431 76 A N 2.061 124.877 122.820 -0.007 0.000 2.549 76 A HA 0.791 5.111 4.320 -0.001 0.000 0.297 76 A C -1.289 176.210 177.584 -0.142 0.000 1.061 76 A CA -0.713 51.268 52.037 -0.094 0.000 0.690 76 A CB 1.585 20.484 19.000 -0.168 0.000 1.287 76 A HN 0.631 nan 8.150 nan 0.000 0.402 77 M N 2.205 121.726 119.600 -0.131 0.000 2.077 77 M HA 0.416 4.896 4.480 -0.001 0.000 0.348 77 M C -1.202 174.974 176.300 -0.207 0.000 1.252 77 M CA 0.085 55.309 55.300 -0.126 0.000 1.096 77 M CB 0.332 32.890 32.600 -0.069 0.000 1.568 77 M HN 0.536 nan 8.290 nan 0.000 0.456 78 I N 2.308 122.697 120.570 -0.301 0.000 2.509 78 I HA 0.232 4.402 4.170 -0.001 0.000 0.293 78 I C -0.148 175.721 176.117 -0.414 0.000 1.020 78 I CA -0.363 60.675 61.300 -0.436 0.000 1.088 78 I CB 1.877 39.437 38.000 -0.732 0.000 1.267 78 I HN 0.442 nan 8.210 nan 0.000 0.430 79 D N 5.005 125.241 120.400 -0.273 0.000 2.479 79 D HA 0.126 4.766 4.640 -0.001 0.000 0.218 79 D C 0.625 176.862 176.300 -0.104 0.000 1.131 79 D CA -0.102 53.824 54.000 -0.123 0.000 0.916 79 D CB 0.353 41.127 40.800 -0.044 0.000 1.022 79 D HN 0.364 nan 8.370 nan 0.000 0.515 80 Y N 1.442 121.770 120.300 0.047 0.000 2.256 80 Y HA -0.208 4.342 4.550 -0.001 0.000 0.288 80 Y C 2.419 178.355 175.900 0.059 0.000 1.155 80 Y CA 0.940 59.076 58.100 0.060 0.000 1.203 80 Y CB -0.013 38.485 38.460 0.064 0.000 0.980 80 Y HN 0.392 nan 8.280 nan 0.000 0.530 81 Q N 0.054 119.971 119.800 0.195 0.000 2.084 81 Q HA -0.205 4.134 4.340 -0.001 0.000 0.202 81 Q C 2.396 178.471 176.000 0.125 0.000 0.978 81 Q CA 1.395 57.286 55.803 0.146 0.000 0.844 81 Q CB -0.399 28.409 28.738 0.117 0.000 0.898 81 Q HN 0.507 nan 8.270 nan 0.000 0.426 82 R N 0.587 121.142 120.500 0.091 0.000 2.066 82 R HA -0.114 4.226 4.340 -0.001 0.000 0.232 82 R C 2.347 178.684 176.300 0.061 0.000 1.131 82 R CA 1.504 57.647 56.100 0.071 0.000 0.955 82 R CB -0.128 30.192 30.300 0.033 0.000 0.851 82 R HN 0.248 nan 8.270 nan 0.000 0.432 83 V N -1.759 118.184 119.914 0.047 0.000 2.626 83 V HA -0.072 4.048 4.120 -0.001 0.000 0.252 83 V C 1.879 178.017 176.094 0.073 0.000 1.067 83 V CA 1.369 63.696 62.300 0.044 0.000 1.081 83 V CB -0.078 31.765 31.823 0.034 0.000 0.686 83 V HN 0.105 nan 8.190 nan 0.000 0.468 84 V N 0.664 120.643 119.914 0.108 0.000 2.379 84 V HA -0.038 4.082 4.120 -0.001 0.000 0.243 84 V C 2.910 179.067 176.094 0.105 0.000 1.035 84 V CA 2.157 64.521 62.300 0.106 0.000 1.035 84 V CB -0.702 31.198 31.823 0.129 0.000 0.673 84 V HN 0.438 nan 8.190 nan 0.000 0.457 85 R N 0.121 120.708 120.500 0.145 0.000 2.092 85 R HA -0.131 4.209 4.340 -0.001 0.000 0.231 85 R C 1.990 178.356 176.300 0.111 0.000 1.119 85 R CA 1.560 57.792 56.100 0.220 0.000 0.970 85 R CB -0.367 30.119 30.300 0.310 0.000 0.864 85 R HN 0.470 nan 8.270 nan 0.000 0.440 86 D N -0.242 120.183 120.400 0.043 0.000 2.144 86 D HA -0.092 4.548 4.640 -0.001 0.000 0.200 86 D C 1.704 177.970 176.300 -0.056 0.000 0.978 86 D CA 1.370 55.337 54.000 -0.056 0.000 0.833 86 D CB -0.204 40.581 40.800 -0.024 0.000 0.961 86 D HN 0.144 nan 8.370 nan 0.000 0.470 87 T N 0.684 115.234 114.554 -0.006 0.000 2.821 87 T HA -0.022 4.328 4.350 -0.001 0.000 0.267 87 T C 2.178 176.900 174.700 0.037 0.000 1.046 87 T CA 0.488 62.594 62.100 0.010 0.000 1.139 87 T CB -0.056 68.819 68.868 0.011 0.000 0.871 87 T HN 0.175 nan 8.240 nan 0.000 0.454 88 I N 0.830 121.414 120.570 0.024 0.000 2.439 88 I HA -0.102 4.067 4.170 -0.001 0.000 0.251 88 I C 2.577 178.725 176.117 0.052 0.000 1.139 88 I CA 1.070 62.402 61.300 0.053 0.000 1.438 88 I CB -0.285 37.755 38.000 0.068 0.000 1.085 88 I HN 0.175 nan 8.210 nan 0.000 0.427 89 K N 0.739 121.038 120.400 -0.168 0.000 2.025 89 K HA -0.278 4.042 4.320 -0.001 0.000 0.207 89 K C 2.303 178.782 176.600 -0.203 0.000 1.049 89 K CA 1.762 57.769 56.287 -0.468 0.000 0.933 89 K CB -0.228 31.621 32.500 -1.084 0.000 0.714 89 K HN 0.300 nan 8.250 nan 0.000 0.438 90 H N 0.661 119.615 119.070 -0.195 0.000 2.353 90 H HA -0.095 4.461 4.556 -0.001 0.000 0.298 90 H C 1.796 177.067 175.328 -0.095 0.000 1.103 90 H CA 2.319 58.294 56.048 -0.121 0.000 1.293 90 H CB -0.119 29.596 29.762 -0.079 0.000 1.372 90 H HN 0.230 nan 8.280 nan 0.000 0.501 91 I N -0.759 119.800 120.570 -0.018 0.000 2.454 91 I HA -0.114 4.056 4.170 -0.001 0.000 0.254 91 I C 1.773 177.727 176.117 -0.273 0.000 1.156 91 I CA 1.304 62.550 61.300 -0.090 0.000 1.433 91 I CB -0.081 37.950 38.000 0.051 0.000 1.082 91 I HN 0.688 nan 8.210 nan 0.000 0.432 92 G N -0.460 108.188 108.800 -0.254 0.000 2.159 92 G HA2 -0.226 3.734 3.960 -0.001 0.000 0.170 92 G HA3 -0.226 3.734 3.960 -0.001 0.000 0.170 92 G C -0.221 174.504 174.900 -0.292 0.000 1.007 92 G CA -0.728 44.196 45.100 -0.293 0.000 0.672 92 G HN 0.200 nan 8.290 nan 0.000 0.507 93 Y N 2.321 122.662 120.300 0.068 0.000 2.751 93 Y HA 0.451 5.000 4.550 -0.001 0.000 0.333 93 Y C 1.034 177.129 175.900 0.326 0.000 1.122 93 Y CA -0.523 57.683 58.100 0.177 0.000 1.367 93 Y CB 0.805 39.377 38.460 0.186 0.000 1.242 93 Y HN 0.307 nan 8.280 nan 0.000 0.505 94 D N -2.536 118.104 120.400 0.399 0.000 2.473 94 D HA 0.063 4.703 4.640 -0.001 0.000 0.242 94 D C -0.101 176.351 176.300 0.254 0.000 1.106 94 D CA 0.179 54.457 54.000 0.463 0.000 0.854 94 D CB 0.345 41.391 40.800 0.409 0.000 1.192 94 D HN 0.149 nan 8.370 nan 0.000 0.503 95 D N 0.182 120.709 120.400 0.212 0.000 2.326 95 D HA 0.277 4.917 4.640 -0.001 0.000 0.251 95 D C 0.817 177.206 176.300 0.148 0.000 1.023 95 D CA -0.372 53.714 54.000 0.143 0.000 0.966 95 D CB 2.288 43.157 40.800 0.116 0.000 1.156 95 D HN -0.137 nan 8.370 nan 0.000 0.494 96 S N 0.705 116.460 115.700 0.092 0.000 2.344 96 S HA -0.158 4.312 4.470 -0.001 0.000 0.217 96 S C 1.921 176.568 174.600 0.079 0.000 1.033 96 S CA 1.261 59.501 58.200 0.067 0.000 1.017 96 S CB -0.327 62.893 63.200 0.033 0.000 0.941 96 S HN 0.650 nan 8.310 nan 0.000 0.430 97 A N 1.586 124.452 122.820 0.077 0.000 2.139 97 A HA -0.167 4.152 4.320 -0.001 0.000 0.221 97 A C 1.854 179.507 177.584 0.116 0.000 1.159 97 A CA 1.456 53.541 52.037 0.080 0.000 0.662 97 A CB -0.571 18.473 19.000 0.074 0.000 0.796 97 A HN 0.509 nan 8.150 nan 0.000 0.463 98 K N -1.589 118.914 120.400 0.171 0.000 2.504 98 K HA 0.142 4.462 4.320 -0.001 0.000 0.195 98 K C 1.181 177.964 176.600 0.305 0.000 1.036 98 K CA 0.500 56.945 56.287 0.263 0.000 0.984 98 K CB -0.179 32.532 32.500 0.351 0.000 0.788 98 K HN 0.717 nan 8.250 nan 0.000 0.488 99 G N 0.623 109.524 108.800 0.168 0.000 2.157 99 G HA2 -0.249 3.710 3.960 -0.001 0.000 0.239 99 G HA3 -0.249 3.710 3.960 -0.001 0.000 0.239 99 G C -0.206 174.659 174.900 -0.058 0.000 0.982 99 G CA -0.437 44.694 45.100 0.052 0.000 0.650 99 G HN 0.225 nan 8.290 nan 0.000 0.527 100 F N -0.130 119.784 119.950 -0.060 0.000 2.686 100 F HA 0.501 5.028 4.527 -0.001 0.000 0.315 100 F C -1.851 174.017 175.800 0.113 0.000 1.088 100 F CA -1.128 56.801 58.000 -0.118 0.000 1.034 100 F CB 2.036 40.682 39.000 -0.590 0.000 1.280 100 F HN -0.013 nan 8.300 nan 0.000 0.463 101 D N 3.466 124.087 120.400 0.368 0.000 2.602 101 D HA 0.219 4.859 4.640 -0.001 0.000 0.245 101 D C 0.579 177.040 176.300 0.269 0.000 1.325 101 D CA -0.500 53.671 54.000 0.285 0.000 0.952 101 D CB 0.764 41.618 40.800 0.091 0.000 1.317 101 D HN 0.255 nan 8.370 nan 0.000 0.577 102 F N 3.353 123.440 119.950 0.228 0.000 2.287 102 F HA -0.030 4.497 4.527 -0.001 0.000 0.301 102 F C 1.335 177.212 175.800 0.128 0.000 1.069 102 F CA 0.930 59.035 58.000 0.176 0.000 1.372 102 F CB -0.397 38.685 39.000 0.137 0.000 1.056 102 F HN 0.171 nan 8.300 nan 0.000 0.523 103 K N 0.134 120.145 120.400 -0.649 0.000 2.305 103 K HA 0.044 4.364 4.320 -0.001 0.000 0.199 103 K C 1.771 178.264 176.600 -0.178 0.000 1.047 103 K CA 1.360 57.349 56.287 -0.496 0.000 0.976 103 K CB -0.196 31.938 32.500 -0.610 0.000 0.765 103 K HN 0.537 nan 8.250 nan 0.000 0.474 104 T N -1.962 112.530 114.554 -0.104 0.000 2.971 104 T HA 0.065 4.414 4.350 -0.001 0.000 0.252 104 T C 1.335 176.027 174.700 -0.013 0.000 1.022 104 T CA -0.386 61.684 62.100 -0.049 0.000 0.980 104 T CB -0.819 68.016 68.868 -0.055 0.000 1.044 104 T HN 0.281 nan 8.240 nan 0.000 0.501 105 C N 2.552 121.875 119.300 0.039 0.000 2.703 105 C HA 0.499 4.959 4.460 -0.001 0.000 0.411 105 C C 0.378 175.406 174.990 0.063 0.000 1.290 105 C CA -1.366 57.679 59.018 0.046 0.000 2.054 105 C CB -1.432 26.439 27.740 0.219 0.000 2.732 105 C HN 0.457 nan 8.230 nan 0.000 0.650 106 N N 0.884 119.602 118.700 0.031 0.000 2.411 106 N HA 0.444 5.183 4.740 -0.001 0.000 0.259 106 N C -0.739 174.817 175.510 0.076 0.000 1.103 106 N CA -0.166 52.906 53.050 0.037 0.000 0.954 106 N CB 1.045 39.534 38.487 0.004 0.000 1.085 106 N HN 0.640 nan 8.380 nan 0.000 0.485 107 V N 4.608 124.570 119.914 0.080 0.000 2.257 107 V HA 0.203 4.322 4.120 -0.001 0.000 0.269 107 V C -0.154 175.976 176.094 0.060 0.000 1.040 107 V CA -0.594 61.759 62.300 0.090 0.000 0.813 107 V CB -0.024 31.866 31.823 0.111 0.000 1.065 107 V HN 0.545 nan 8.190 nan 0.000 0.457 108 L N 5.116 126.365 121.223 0.043 0.000 2.283 108 L HA 0.436 4.775 4.340 -0.001 0.000 0.287 108 L C -0.218 176.654 176.870 0.003 0.000 1.073 108 L CA -0.412 54.440 54.840 0.020 0.000 0.822 108 L CB 1.094 43.160 42.059 0.011 0.000 1.186 108 L HN 0.292 nan 8.230 nan 0.000 0.436 109 V N 3.385 123.294 119.914 -0.010 0.000 2.348 109 V HA 0.302 4.422 4.120 -0.001 0.000 0.270 109 V C 0.874 176.920 176.094 -0.081 0.000 1.037 109 V CA -0.110 62.152 62.300 -0.062 0.000 0.872 109 V CB 1.179 32.955 31.823 -0.078 0.000 1.002 109 V HN 0.890 nan 8.190 nan 0.000 0.464 110 A N 5.918 128.684 122.820 -0.090 0.000 2.713 110 A HA 0.393 4.712 4.320 -0.001 0.000 0.296 110 A C 0.231 177.750 177.584 -0.108 0.000 1.255 110 A CA -0.204 51.786 52.037 -0.079 0.000 0.955 110 A CB 0.030 18.999 19.000 -0.053 0.000 1.149 110 A HN 0.607 nan 8.150 nan 0.000 0.538 111 L N 1.065 122.180 121.223 -0.180 0.000 2.380 111 L HA 0.314 4.654 4.340 -0.001 0.000 0.273 111 L C -0.693 176.084 176.870 -0.155 0.000 1.138 111 L CA 0.581 55.285 54.840 -0.226 0.000 0.832 111 L CB 0.735 42.496 42.059 -0.496 0.000 1.124 111 L HN 0.303 nan 8.230 nan 0.000 0.454 112 E N 5.427 125.566 120.200 -0.101 0.000 2.113 112 E HA 0.247 4.597 4.350 -0.001 0.000 0.273 112 E C -0.872 175.714 176.600 -0.022 0.000 0.924 112 E CA -0.310 56.060 56.400 -0.050 0.000 0.764 112 E CB 1.956 31.632 29.700 -0.040 0.000 1.104 112 E HN 0.490 nan 8.360 nan 0.000 0.406 113 Q N 3.026 122.839 119.800 0.021 0.000 2.327 113 Q HA 0.216 4.556 4.340 -0.001 0.000 0.270 113 Q C -0.577 175.462 176.000 0.064 0.000 1.022 113 Q CA -0.451 55.395 55.803 0.072 0.000 0.773 113 Q CB 1.239 30.085 28.738 0.180 0.000 1.251 113 Q HN 0.369 nan 8.270 nan 0.000 0.457 114 Q N 0.652 120.481 119.800 0.049 0.000 2.442 114 Q HA 0.296 4.635 4.340 -0.001 0.000 0.175 114 Q C 0.369 176.402 176.000 0.056 0.000 1.096 114 Q CA 0.301 56.128 55.803 0.040 0.000 1.009 114 Q CB 0.479 29.231 28.738 0.023 0.000 2.678 114 Q HN 0.667 nan 8.270 nan 0.000 0.509 115 S N -1.783 113.943 115.700 0.044 0.000 3.330 115 S HA 0.282 4.752 4.470 -0.001 0.000 0.259 115 S C -2.357 172.267 174.600 0.041 0.000 1.095 115 S CA -0.258 57.971 58.200 0.047 0.000 0.841 115 S CB -0.207 63.016 63.200 0.039 0.000 0.890 115 S HN 0.496 nan 8.310 nan 0.000 0.446 130 D N 1.011 121.443 120.400 0.053 0.000 2.895 130 D HA 0.204 4.844 4.640 -0.001 0.000 0.258 130 D C 1.234 177.562 176.300 0.046 0.000 1.311 130 D CA 0.136 54.167 54.000 0.052 0.000 0.843 130 D CB 0.859 41.686 40.800 0.045 0.000 1.055 130 D HN 0.059 nan 8.370 nan 0.000 0.486 131 V N 0.611 120.553 119.914 0.046 0.000 2.223 131 V HA 0.039 4.158 4.120 -0.001 0.000 0.246 131 V C 1.358 177.470 176.094 0.029 0.000 1.045 131 V CA 1.505 63.827 62.300 0.036 0.000 1.004 131 V CB -0.997 30.848 31.823 0.035 0.000 0.641 131 V HN 0.548 nan 8.190 nan 0.000 0.457 132 G N -1.118 107.699 108.800 0.028 0.000 2.944 132 G HA2 0.465 4.425 3.960 -0.001 0.000 0.471 132 G HA3 0.465 4.425 3.960 -0.001 0.000 0.471 132 G C -0.591 174.308 174.900 -0.002 0.000 1.388 132 G CA -0.531 44.585 45.100 0.026 0.000 1.087 132 G HN 1.061 nan 8.290 nan 0.000 0.596 133 A N 1.177 123.995 122.820 -0.003 0.000 2.548 133 A HA 0.612 4.932 4.320 -0.001 0.000 0.247 133 A C 1.318 178.865 177.584 -0.062 0.000 1.067 133 A CA 1.048 53.036 52.037 -0.082 0.000 0.757 133 A CB 0.419 19.363 19.000 -0.094 0.000 0.996 133 A HN 2.212 nan 8.150 nan 0.000 0.504 134 G N 2.419 111.163 108.800 -0.094 0.000 2.390 134 G HA2 0.487 4.447 3.960 -0.001 0.000 0.270 134 G HA3 0.487 4.447 3.960 -0.001 0.000 0.270 134 G C -0.644 174.216 174.900 -0.067 0.000 1.211 134 G CA 0.026 45.084 45.100 -0.070 0.000 0.842 134 G HN 0.970 nan 8.290 nan 0.000 0.519 135 D N 0.579 120.956 120.400 -0.039 0.000 7.535 135 D HA -0.134 4.505 4.640 -0.001 0.000 0.259 135 D C 0.162 176.457 176.300 -0.008 0.000 2.071 135 D CA 0.567 54.551 54.000 -0.026 0.000 1.897 135 D CB 0.093 40.871 40.800 -0.037 0.000 0.821 135 D HN 0.440 nan 8.370 nan 0.000 0.521 136 Q N 0.465 120.271 119.800 0.010 0.000 2.658 136 Q HA 0.241 4.580 4.340 -0.001 0.000 0.367 136 Q C 0.823 176.842 176.000 0.031 0.000 1.107 136 Q CA 1.529 57.349 55.803 0.029 0.000 1.128 136 Q CB 0.518 29.268 28.738 0.021 0.000 1.099 136 Q HN 0.646 nan 8.270 nan 0.000 0.418 137 G N 1.151 109.989 108.800 0.064 0.000 2.684 137 G HA2 0.579 4.539 3.960 -0.001 0.000 0.290 137 G HA3 0.579 4.539 3.960 -0.001 0.000 0.290 137 G C -1.934 173.000 174.900 0.057 0.000 1.425 137 G CA -0.619 44.516 45.100 0.058 0.000 0.822 137 G HN 0.427 nan 8.290 nan 0.000 0.482 138 L N 0.390 121.608 121.223 -0.009 0.000 2.568 138 L HA 0.762 5.102 4.340 -0.001 0.000 0.262 138 L C -1.108 175.598 176.870 -0.273 0.000 0.980 138 L CA -0.520 54.229 54.840 -0.151 0.000 0.882 138 L CB 1.545 43.491 42.059 -0.188 0.000 1.198 138 L HN 0.470 nan 8.230 nan 0.000 0.425 139 M N 4.303 123.774 119.600 -0.215 0.000 2.423 139 M HA 0.605 5.084 4.480 -0.001 0.000 0.335 139 M C -0.869 175.234 176.300 -0.328 0.000 1.177 139 M CA 0.146 55.349 55.300 -0.162 0.000 1.038 139 M CB 1.405 34.036 32.600 0.051 0.000 1.641 139 M HN 0.316 nan 8.290 nan 0.000 0.455 140 F N -0.152 119.856 119.950 0.098 0.000 2.507 140 F HA 0.846 5.372 4.527 -0.001 0.000 0.327 140 F C 0.685 176.556 175.800 0.118 0.000 1.068 140 F CA -0.855 57.209 58.000 0.106 0.000 0.965 140 F CB 2.023 41.091 39.000 0.113 0.000 1.192 140 F HN 0.562 nan 8.300 nan 0.000 0.476 141 G N 0.781 109.757 108.800 0.293 0.000 2.638 141 G HA2 0.546 4.505 3.960 -0.001 0.000 0.302 141 G HA3 0.546 4.505 3.960 -0.001 0.000 0.302 141 G C -2.643 172.290 174.900 0.055 0.000 1.365 141 G CA -0.615 44.569 45.100 0.140 0.000 0.987 141 G HN 0.538 nan 8.290 nan 0.000 0.495 142 Y N 0.605 120.690 120.300 -0.357 0.000 2.534 142 Y HA 0.738 5.287 4.550 -0.001 0.000 0.345 142 Y C -0.669 175.072 175.900 -0.266 0.000 1.031 142 Y CA -0.517 57.306 58.100 -0.463 0.000 1.022 142 Y CB 2.415 40.310 38.460 -0.941 0.000 1.292 142 Y HN 1.108 nan 8.280 nan 0.000 0.459 143 A N 2.881 125.146 122.820 -0.924 0.000 2.577 143 A HA 0.639 4.958 4.320 -0.001 0.000 0.297 143 A C -1.470 175.683 177.584 -0.718 0.000 1.060 143 A CA -0.169 51.531 52.037 -0.562 0.000 0.697 143 A CB 1.622 20.488 19.000 -0.223 0.000 1.281 143 A HN 0.813 nan 8.150 nan 0.000 0.402 144 T N -0.066 114.228 114.554 -0.433 0.000 2.916 144 T HA 0.509 4.859 4.350 -0.001 0.000 0.305 144 T C -0.514 174.100 174.700 -0.143 0.000 1.119 144 T CA 0.209 62.122 62.100 -0.312 0.000 1.008 144 T CB 1.384 70.044 68.868 -0.346 0.000 1.129 144 T HN 0.851 nan 8.240 nan 0.000 0.480 145 D N 2.050 122.397 120.400 -0.088 0.000 2.324 145 D HA -0.028 4.611 4.640 -0.001 0.000 0.235 145 D C 1.226 177.518 176.300 -0.012 0.000 1.095 145 D CA 0.039 54.019 54.000 -0.033 0.000 0.871 145 D CB -0.069 40.723 40.800 -0.013 0.000 0.906 145 D HN 0.889 nan 8.370 nan 0.000 0.522 146 E N 0.409 120.592 120.200 -0.027 0.000 2.409 146 E HA -0.098 4.252 4.350 -0.001 0.000 0.198 146 E C 0.069 176.681 176.600 0.021 0.000 1.024 146 E CA 0.661 57.063 56.400 0.002 0.000 0.861 146 E CB -0.378 29.319 29.700 -0.006 0.000 0.788 146 E HN 0.321 nan 8.360 nan 0.000 0.521 147 T N -2.154 112.410 114.554 0.018 0.000 2.868 147 T HA 0.173 4.523 4.350 -0.001 0.000 0.306 147 T C 0.568 175.294 174.700 0.044 0.000 1.224 147 T CA -0.514 61.612 62.100 0.042 0.000 1.012 147 T CB 1.785 70.680 68.868 0.043 0.000 1.221 147 T HN 0.151 nan 8.240 nan 0.000 0.499 148 E N 0.491 120.723 120.200 0.052 0.000 2.265 148 E HA -0.165 4.184 4.350 -0.001 0.000 0.196 148 E C 1.074 177.708 176.600 0.055 0.000 0.996 148 E CA 1.198 57.626 56.400 0.047 0.000 0.832 148 E CB -0.280 29.445 29.700 0.042 0.000 0.756 148 E HN 0.746 nan 8.360 nan 0.000 0.491 149 E N -0.142 120.100 120.200 0.071 0.000 2.358 149 E HA 0.042 4.391 4.350 -0.001 0.000 0.195 149 E C 0.222 176.889 176.600 0.111 0.000 1.010 149 E CA 0.696 57.155 56.400 0.097 0.000 0.856 149 E CB -0.105 29.670 29.700 0.125 0.000 0.795 149 E HN 0.333 nan 8.360 nan 0.000 0.504 150 C N 0.592 119.937 119.300 0.074 0.000 4.588 150 C HA -0.157 4.302 4.460 -0.001 0.000 0.295 150 C C -0.212 174.820 174.990 0.070 0.000 1.316 150 C CA 0.052 59.096 59.018 0.043 0.000 2.041 150 C CB -1.995 25.774 27.740 0.047 0.000 1.224 150 C HN 0.355 nan 8.230 nan 0.000 0.779 151 M N -0.926 118.734 119.600 0.101 0.000 2.572 151 M HA 0.449 4.928 4.480 -0.001 0.000 0.299 151 M C -2.521 173.814 176.300 0.058 0.000 1.205 151 M CA -2.385 53.021 55.300 0.177 0.000 0.876 151 M CB 1.506 34.276 32.600 0.283 0.000 1.728 151 M HN -0.290 nan 8.290 nan 0.000 0.458 152 P HA -0.021 nan 4.420 nan 0.000 0.262 152 P C 0.866 178.145 177.300 -0.035 0.000 1.182 152 P CA -0.042 62.915 63.100 -0.238 0.000 0.761 152 P CB 0.396 31.907 31.700 -0.315 0.000 0.795 153 L N 4.549 125.752 121.223 -0.033 0.000 2.042 153 L HA -0.189 4.151 4.340 -0.001 0.000 0.210 153 L C 2.306 179.212 176.870 0.061 0.000 1.076 153 L CA 2.421 57.253 54.840 -0.014 0.000 0.749 153 L CB -1.537 40.430 42.059 -0.153 0.000 0.893 153 L HN 0.382 nan 8.230 nan 0.000 0.432 154 T N -1.240 113.428 114.554 0.191 0.000 2.665 154 T HA -0.244 4.106 4.350 -0.001 0.000 0.268 154 T C 1.871 176.674 174.700 0.172 0.000 1.035 154 T CA 2.035 64.287 62.100 0.253 0.000 1.151 154 T CB -0.367 68.794 68.868 0.488 0.000 0.862 154 T HN 0.342 nan 8.240 nan 0.000 0.438 155 I N 0.530 121.197 120.570 0.161 0.000 2.500 155 I HA 0.078 4.247 4.170 -0.001 0.000 0.252 155 I C 2.259 178.368 176.117 -0.013 0.000 1.142 155 I CA 0.754 62.078 61.300 0.040 0.000 1.451 155 I CB -0.285 37.776 38.000 0.102 0.000 1.093 155 I HN 0.117 nan 8.210 nan 0.000 0.430 156 V N 0.259 120.237 119.914 0.107 0.000 2.295 156 V HA -0.260 3.859 4.120 -0.001 0.000 0.246 156 V C 2.465 178.640 176.094 0.135 0.000 1.049 156 V CA 1.614 64.010 62.300 0.161 0.000 1.024 156 V CB -0.694 31.209 31.823 0.133 0.000 0.648 156 V HN 0.334 nan 8.190 nan 0.000 0.447 157 L N 0.328 121.606 121.223 0.092 0.000 2.046 157 L HA -0.082 4.257 4.340 -0.001 0.000 0.208 157 L C 2.587 179.519 176.870 0.103 0.000 1.077 157 L CA 2.195 57.089 54.840 0.090 0.000 0.747 157 L CB -1.327 40.771 42.059 0.066 0.000 0.896 157 L HN 0.294 nan 8.230 nan 0.000 0.432 158 A N -1.524 121.341 122.820 0.074 0.000 1.908 158 A HA -0.256 4.063 4.320 -0.001 0.000 0.218 158 A C 2.187 179.850 177.584 0.133 0.000 1.181 158 A CA 1.897 53.974 52.037 0.067 0.000 0.627 158 A CB -0.850 18.146 19.000 -0.005 0.000 0.818 158 A HN 0.582 nan 8.150 nan 0.000 0.445 159 H N -0.755 118.415 119.070 0.167 0.000 2.307 159 H HA -0.002 4.553 4.556 -0.001 0.000 0.303 159 H C 2.091 177.495 175.328 0.126 0.000 1.073 159 H CA 1.310 57.478 56.048 0.200 0.000 1.338 159 H CB 0.025 29.911 29.762 0.208 0.000 1.389 159 H HN 0.370 nan 8.280 nan 0.000 0.503 160 K N 0.342 120.870 120.400 0.213 0.000 2.152 160 K HA -0.155 4.164 4.320 -0.001 0.000 0.206 160 K C 1.949 178.587 176.600 0.064 0.000 1.048 160 K CA 0.717 57.056 56.287 0.086 0.000 0.933 160 K CB -0.098 32.450 32.500 0.080 0.000 0.721 160 K HN 0.091 nan 8.250 nan 0.000 0.447 161 L N 1.656 122.945 121.223 0.110 0.000 2.056 161 L HA -0.168 4.171 4.340 -0.001 0.000 0.207 161 L C 1.365 178.298 176.870 0.105 0.000 1.078 161 L CA 1.800 56.703 54.840 0.106 0.000 0.749 161 L CB -0.580 41.556 42.059 0.128 0.000 0.901 161 L HN 0.162 nan 8.230 nan 0.000 0.433 162 N N -2.114 116.684 118.700 0.162 0.000 2.216 162 N HA -0.140 4.599 4.740 -0.001 0.000 0.183 162 N C 1.543 177.109 175.510 0.093 0.000 1.017 162 N CA 1.520 54.703 53.050 0.222 0.000 0.861 162 N CB -0.090 38.656 38.487 0.431 0.000 0.986 162 N HN 0.264 nan 8.380 nan 0.000 0.428 163 T N 0.520 114.981 114.554 -0.154 0.000 2.684 163 T HA -0.189 4.161 4.350 -0.001 0.000 0.267 163 T C 1.837 176.404 174.700 -0.223 0.000 1.036 163 T CA 1.275 63.081 62.100 -0.491 0.000 1.148 163 T CB -0.207 68.366 68.868 -0.491 0.000 0.863 163 T HN 0.246 nan 8.240 nan 0.000 0.436 164 R N 0.924 121.358 120.500 -0.110 0.000 2.105 164 R HA 0.012 4.352 4.340 -0.001 0.000 0.239 164 R C 2.347 178.603 176.300 -0.073 0.000 1.135 164 R CA 1.546 57.602 56.100 -0.074 0.000 0.967 164 R CB -0.403 29.880 30.300 -0.028 0.000 0.861 164 R HN 0.382 nan 8.270 nan 0.000 0.442 165 M N -0.208 119.363 119.600 -0.048 0.000 2.213 165 M HA -0.050 4.430 4.480 -0.001 0.000 0.263 165 M C 2.366 178.608 176.300 -0.096 0.000 1.062 165 M CA 1.676 56.935 55.300 -0.068 0.000 1.105 165 M CB -0.242 32.348 32.600 -0.017 0.000 1.385 165 M HN 0.378 nan 8.290 nan 0.000 0.417 166 A N 0.416 123.198 122.820 -0.063 0.000 1.930 166 A HA -0.147 4.172 4.320 -0.001 0.000 0.217 166 A C 1.702 179.222 177.584 -0.107 0.000 1.175 166 A CA 1.633 53.630 52.037 -0.066 0.000 0.627 166 A CB -0.505 18.496 19.000 0.002 0.000 0.815 166 A HN 0.356 nan 8.150 nan 0.000 0.443 167 D N 0.428 120.759 120.400 -0.114 0.000 2.084 167 D HA -0.119 4.521 4.640 -0.001 0.000 0.194 167 D C 1.940 178.171 176.300 -0.115 0.000 0.990 167 D CA 1.188 55.122 54.000 -0.109 0.000 0.826 167 D CB -0.469 40.271 40.800 -0.101 0.000 0.971 167 D HN 0.434 nan 8.370 nan 0.000 0.453 168 L N 0.397 121.543 121.223 -0.128 0.000 2.191 168 L HA -0.123 4.217 4.340 -0.001 0.000 0.212 168 L C 2.612 179.364 176.870 -0.196 0.000 1.103 168 L CA 0.782 55.529 54.840 -0.156 0.000 0.769 168 L CB -0.278 41.672 42.059 -0.181 0.000 0.908 168 L HN -0.015 nan 8.230 nan 0.000 0.438 169 R N 0.466 120.848 120.500 -0.197 0.000 2.057 169 R HA -0.080 4.259 4.340 -0.001 0.000 0.229 169 R C 2.436 178.643 176.300 -0.156 0.000 1.136 169 R CA 1.133 57.110 56.100 -0.205 0.000 0.952 169 R CB 0.018 30.206 30.300 -0.188 0.000 0.848 169 R HN 0.258 nan 8.270 nan 0.000 0.430 170 R N -0.025 120.393 120.500 -0.137 0.000 2.193 170 R HA -0.027 4.312 4.340 -0.001 0.000 0.213 170 R C 2.344 178.587 176.300 -0.095 0.000 1.055 170 R CA 1.306 57.336 56.100 -0.118 0.000 0.995 170 R CB 0.057 30.284 30.300 -0.122 0.000 0.893 170 R HN 0.330 nan 8.270 nan 0.000 0.459 171 S N -1.158 114.485 115.700 -0.095 0.000 2.371 171 S HA 0.078 4.547 4.470 -0.001 0.000 0.221 171 S C 1.611 176.169 174.600 -0.071 0.000 1.036 171 S CA 0.896 59.050 58.200 -0.076 0.000 0.965 171 S CB 0.418 63.574 63.200 -0.074 0.000 0.845 171 S HN 0.427 nan 8.310 nan 0.000 0.475 172 G N -0.110 108.636 108.800 -0.089 0.000 2.296 172 G HA2 -0.220 3.739 3.960 -0.001 0.000 0.188 172 G HA3 -0.220 3.739 3.960 -0.001 0.000 0.188 172 G C 0.817 175.666 174.900 -0.084 0.000 1.000 172 G CA 0.086 45.139 45.100 -0.078 0.000 0.672 172 G HN 0.521 nan 8.290 nan 0.000 0.483 173 V N 0.837 120.696 119.914 -0.091 0.000 2.324 173 V HA -0.009 4.110 4.120 -0.001 0.000 0.250 173 V C 1.562 177.587 176.094 -0.116 0.000 1.060 173 V CA 2.038 64.291 62.300 -0.080 0.000 1.042 173 V CB -0.280 31.498 31.823 -0.075 0.000 0.650 173 V HN 0.407 nan 8.190 nan 0.000 0.450 174 L N 1.722 122.792 121.223 -0.255 0.000 2.457 174 L HA 0.283 4.623 4.340 -0.001 0.000 0.252 174 L C -1.654 174.847 176.870 -0.614 0.000 1.132 174 L CA -1.023 53.483 54.840 -0.556 0.000 0.938 174 L CB 1.691 43.256 42.059 -0.824 0.000 1.246 174 L HN 0.158 nan 8.230 nan 0.000 0.476 175 P HA -0.115 nan 4.420 nan 0.000 0.239 175 P C 0.935 178.208 177.300 -0.045 0.000 1.184 175 P CA 0.768 63.784 63.100 -0.140 0.000 0.760 175 P CB 0.065 31.760 31.700 -0.009 0.000 0.884 176 W N -1.748 119.557 121.300 0.008 0.000 3.077 176 W HA 0.272 4.931 4.660 -0.001 0.000 0.266 176 W C 0.053 176.593 176.519 0.035 0.000 1.300 176 W CA -0.598 56.763 57.345 0.027 0.000 1.586 176 W CB -0.963 28.511 29.460 0.024 0.000 1.103 176 W HN -0.234 nan 8.180 nan 0.000 0.652 177 L N 3.070 124.109 121.223 -0.307 0.000 2.455 177 L HA 0.195 4.534 4.340 -0.001 0.000 0.272 177 L C 0.406 177.206 176.870 -0.117 0.000 1.174 177 L CA 0.105 54.785 54.840 -0.267 0.000 0.869 177 L CB 0.211 41.943 42.059 -0.545 0.000 1.130 177 L HN -0.094 nan 8.230 nan 0.000 0.474 178 R N 5.185 125.642 120.500 -0.071 0.000 2.787 178 R HA 0.397 4.737 4.340 -0.001 0.000 0.271 178 R C -1.566 174.637 176.300 -0.161 0.000 0.993 178 R CA -1.619 54.412 56.100 -0.114 0.000 0.993 178 R CB 0.909 31.163 30.300 -0.077 0.000 1.155 178 R HN 0.378 nan 8.270 nan 0.000 0.486 179 P HA -0.202 nan 4.420 nan 0.000 0.216 179 P C -0.014 177.260 177.300 -0.044 0.000 1.157 179 P CA 1.402 64.370 63.100 -0.220 0.000 0.880 179 P CB -0.032 31.333 31.700 -0.559 0.000 0.791 180 D N 0.088 120.502 120.400 0.024 0.000 2.348 180 D HA 0.274 4.914 4.640 -0.001 0.000 0.253 180 D C -0.155 176.151 176.300 0.010 0.000 1.161 180 D CA 0.122 54.195 54.000 0.122 0.000 0.876 180 D CB 0.237 41.209 40.800 0.288 0.000 1.160 180 D HN 0.094 nan 8.370 nan 0.000 0.459 181 S N 2.239 118.039 115.700 0.167 0.000 2.596 181 S HA 0.618 5.087 4.470 -0.001 0.000 0.270 181 S C -1.024 173.733 174.600 0.262 0.000 1.155 181 S CA -1.141 57.169 58.200 0.184 0.000 0.827 181 S CB 2.037 65.311 63.200 0.123 0.000 1.130 181 S HN 0.438 nan 8.310 nan 0.000 0.467 182 K N 0.322 120.875 120.400 0.255 0.000 2.498 182 K HA 0.679 4.998 4.320 -0.001 0.000 0.254 182 K C -1.676 175.032 176.600 0.180 0.000 0.933 182 K CA -0.344 56.069 56.287 0.210 0.000 0.806 182 K CB 2.266 34.904 32.500 0.229 0.000 1.301 182 K HN 0.811 nan 8.250 nan 0.000 0.432 183 T N 2.754 117.396 114.554 0.147 0.000 2.912 183 T HA 0.378 4.728 4.350 -0.001 0.000 0.299 183 T C -1.453 173.313 174.700 0.110 0.000 1.052 183 T CA -0.673 61.511 62.100 0.140 0.000 0.996 183 T CB 1.755 70.713 68.868 0.148 0.000 1.070 183 T HN 0.538 nan 8.240 nan 0.000 0.465 184 Q N 1.403 121.269 119.800 0.110 0.000 2.289 184 Q HA 0.665 5.004 4.340 -0.001 0.000 0.270 184 Q C -1.604 174.457 176.000 0.101 0.000 1.038 184 Q CA -0.794 55.064 55.803 0.092 0.000 0.812 184 Q CB 2.922 31.707 28.738 0.078 0.000 1.300 184 Q HN 0.387 nan 8.270 nan 0.000 0.427 185 V N 1.629 121.605 119.914 0.103 0.000 2.483 185 V HA 0.502 4.621 4.120 -0.001 0.000 0.297 185 V C -0.428 175.749 176.094 0.139 0.000 1.027 185 V CA -0.580 61.786 62.300 0.111 0.000 0.855 185 V CB 1.959 33.847 31.823 0.109 0.000 0.995 185 V HN 0.811 nan 8.190 nan 0.000 0.424 186 T N 4.708 119.339 114.554 0.127 0.000 2.791 186 T HA 0.718 5.068 4.350 -0.001 0.000 0.288 186 T C -0.927 173.886 174.700 0.189 0.000 0.999 186 T CA -0.346 61.845 62.100 0.152 0.000 0.952 186 T CB 1.161 70.064 68.868 0.058 0.000 0.938 186 T HN 0.351 nan 8.240 nan 0.000 0.444 187 V N 5.570 125.652 119.914 0.279 0.000 2.581 187 V HA 0.460 4.579 4.120 -0.001 0.000 0.303 187 V C 0.087 176.368 176.094 0.311 0.000 1.041 187 V CA -0.944 61.477 62.300 0.203 0.000 0.907 187 V CB 1.958 33.799 31.823 0.030 0.000 0.994 187 V HN 0.882 nan 8.190 nan 0.000 0.442 188 Q N 2.592 122.505 119.800 0.189 0.000 2.279 188 Q HA 0.457 4.796 4.340 -0.001 0.000 0.256 188 Q C -1.443 174.643 176.000 0.142 0.000 0.937 188 Q CA -0.085 55.877 55.803 0.266 0.000 0.933 188 Q CB 1.259 30.125 28.738 0.213 0.000 1.189 188 Q HN 0.653 nan 8.270 nan 0.000 0.417 189 Y N 0.543 120.985 120.300 0.237 0.000 2.699 189 Y HA 0.706 5.256 4.550 -0.001 0.000 0.326 189 Y C -0.127 175.641 175.900 -0.219 0.000 1.141 189 Y CA -1.011 57.100 58.100 0.018 0.000 1.246 189 Y CB 1.391 39.869 38.460 0.030 0.000 1.426 189 Y HN 0.271 nan 8.280 nan 0.000 0.559 190 V N 0.761 120.599 119.914 -0.125 0.000 2.851 190 V HA 0.158 4.278 4.120 -0.001 0.000 0.290 190 V C -0.976 175.022 176.094 -0.160 0.000 1.330 190 V CA -1.096 61.100 62.300 -0.173 0.000 0.944 190 V CB 1.867 33.658 31.823 -0.053 0.000 1.090 190 V HN 0.708 nan 8.190 nan 0.000 0.436 191 Q N 2.016 121.701 119.800 -0.192 0.000 2.631 191 Q HA 0.423 4.763 4.340 -0.001 0.000 0.210 191 Q C -0.056 175.927 176.000 -0.028 0.000 1.094 191 Q CA 0.340 56.087 55.803 -0.093 0.000 1.055 191 Q CB 0.481 29.182 28.738 -0.061 0.000 1.261 191 Q HN 0.721 nan 8.270 nan 0.000 0.615 192 D N 0.171 120.572 120.400 0.003 0.000 2.474 192 D HA 0.058 4.698 4.640 -0.001 0.000 0.234 192 D C -1.110 175.207 176.300 0.028 0.000 1.323 192 D CA -0.285 53.724 54.000 0.015 0.000 0.915 192 D CB -0.106 40.704 40.800 0.018 0.000 1.487 192 D HN 0.616 nan 8.370 nan 0.000 0.524 193 N N 1.816 120.534 118.700 0.030 0.000 2.712 193 N HA -0.238 4.501 4.740 -0.001 0.000 0.261 193 N C 0.794 176.334 175.510 0.050 0.000 0.950 193 N CA 1.736 54.808 53.050 0.038 0.000 0.821 193 N CB -0.483 38.023 38.487 0.031 0.000 0.919 193 N HN 0.718 nan 8.380 nan 0.000 0.551 194 G N -2.494 106.344 108.800 0.063 0.000 3.979 194 G HA2 0.526 4.485 3.960 -0.001 0.000 0.113 194 G HA3 0.526 4.485 3.960 -0.001 0.000 0.113 194 G C -0.889 174.072 174.900 0.100 0.000 1.904 194 G CA 0.252 45.403 45.100 0.086 0.000 0.982 194 G HN 1.159 nan 8.290 nan 0.000 0.300 195 A N -1.365 121.494 122.820 0.065 0.000 2.583 195 A HA 0.638 4.957 4.320 -0.001 0.000 0.300 195 A C -0.033 177.572 177.584 0.037 0.000 0.966 195 A CA 0.193 52.258 52.037 0.046 0.000 0.673 195 A CB 0.015 19.034 19.000 0.032 0.000 1.297 195 A HN 2.029 nan 8.150 nan 0.000 0.418 196 V N 0.845 120.788 119.914 0.049 0.000 4.665 196 V HA -0.218 3.901 4.120 -0.001 0.000 0.459 196 V C -0.048 176.139 176.094 0.154 0.000 0.691 196 V CA 1.850 64.222 62.300 0.121 0.000 1.763 196 V CB -1.301 30.587 31.823 0.108 0.000 2.086 196 V HN 0.791 nan 8.190 nan 0.000 0.494 197 I N 7.512 128.200 120.570 0.197 0.000 2.439 197 I HA 0.384 4.554 4.170 -0.001 0.000 0.283 197 I C -2.043 174.125 176.117 0.086 0.000 1.023 197 I CA -1.880 59.498 61.300 0.130 0.000 1.100 197 I CB 2.680 40.716 38.000 0.060 0.000 1.238 197 I HN 0.388 nan 8.210 nan 0.000 0.445 198 P HA 0.086 nan 4.420 nan 0.000 0.271 198 P C 0.263 177.482 177.300 -0.135 0.000 1.216 198 P CA -0.031 62.759 63.100 -0.517 0.000 0.776 198 P CB 2.305 33.656 31.700 -0.580 0.000 0.881 199 V N 3.161 122.994 119.914 -0.136 0.000 2.806 199 V HA 0.144 4.264 4.120 -0.001 0.000 0.239 199 V C 1.111 177.295 176.094 0.151 0.000 1.113 199 V CA 1.226 63.551 62.300 0.042 0.000 1.137 199 V CB -0.424 31.411 31.823 0.020 0.000 0.865 199 V HN 0.742 nan 8.190 nan 0.000 0.482 200 R N -1.324 119.233 120.500 0.096 0.000 2.709 200 R HA 0.515 4.854 4.340 -0.001 0.000 0.270 200 R C -1.962 174.383 176.300 0.075 0.000 1.038 200 R CA -0.746 55.447 56.100 0.155 0.000 0.872 200 R CB 1.619 31.974 30.300 0.092 0.000 1.259 200 R HN -0.170 nan 8.270 nan 0.000 0.473 201 V N 3.427 123.393 119.914 0.088 0.000 2.387 201 V HA 0.037 4.156 4.120 -0.001 0.000 0.260 201 V C 1.279 177.401 176.094 0.046 0.000 1.054 201 V CA -0.195 62.135 62.300 0.050 0.000 0.967 201 V CB 0.488 32.330 31.823 0.031 0.000 1.036 201 V HN 0.782 nan 8.190 nan 0.000 0.481 202 H N 3.810 122.881 119.070 0.002 0.000 2.299 202 H HA -0.026 4.529 4.556 -0.001 0.000 0.302 202 H C 0.973 176.267 175.328 -0.057 0.000 1.078 202 H CA 1.943 57.989 56.048 -0.002 0.000 1.323 202 H CB 0.700 30.488 29.762 0.043 0.000 1.381 202 H HN 0.630 nan 8.280 nan 0.000 0.498 203 T N -0.516 114.153 114.554 0.192 0.000 2.889 203 T HA 0.519 4.868 4.350 -0.001 0.000 0.315 203 T C -1.422 173.284 174.700 0.011 0.000 1.291 203 T CA -0.770 61.365 62.100 0.058 0.000 1.028 203 T CB 1.006 70.000 68.868 0.210 0.000 1.235 203 T HN 0.121 nan 8.240 nan 0.000 0.491 204 I N 3.221 123.755 120.570 -0.060 0.000 2.499 204 I HA 0.587 4.756 4.170 -0.001 0.000 0.288 204 I C -0.899 175.301 176.117 0.140 0.000 1.048 204 I CA -1.124 60.194 61.300 0.030 0.000 1.062 204 I CB 2.322 40.318 38.000 -0.007 0.000 1.238 204 I HN 0.379 nan 8.210 nan 0.000 0.426 205 V N 7.268 127.285 119.914 0.172 0.000 2.444 205 V HA 0.538 4.658 4.120 -0.001 0.000 0.294 205 V C -0.440 175.766 176.094 0.187 0.000 1.022 205 V CA -0.598 61.830 62.300 0.213 0.000 0.850 205 V CB 2.302 34.232 31.823 0.178 0.000 0.992 205 V HN 0.575 nan 8.190 nan 0.000 0.426 206 I N 3.607 124.302 120.570 0.209 0.000 2.569 206 I HA 0.717 4.886 4.170 -0.001 0.000 0.290 206 I C -0.853 175.397 176.117 0.222 0.000 1.088 206 I CA 0.153 61.574 61.300 0.202 0.000 1.047 206 I CB 2.236 40.353 38.000 0.195 0.000 1.237 206 I HN 0.584 nan 8.210 nan 0.000 0.421 207 S N 6.232 122.076 115.700 0.241 0.000 2.532 207 S HA 0.706 5.176 4.470 -0.001 0.000 0.299 207 S C -1.142 173.628 174.600 0.284 0.000 1.105 207 S CA -0.577 57.808 58.200 0.309 0.000 1.018 207 S CB 2.053 65.471 63.200 0.364 0.000 1.021 207 S HN 0.551 nan 8.310 nan 0.000 0.483 208 V N 3.444 123.487 119.914 0.215 0.000 2.888 208 V HA 0.474 4.593 4.120 -0.001 0.000 0.309 208 V C -0.522 175.353 176.094 -0.363 0.000 1.114 208 V CA -0.669 61.614 62.300 -0.028 0.000 0.940 208 V CB 2.023 33.897 31.823 0.086 0.000 1.021 208 V HN 0.961 nan 8.190 nan 0.000 0.426 209 Q N 5.060 124.302 119.800 -0.930 0.000 2.454 209 Q HA 0.346 4.686 4.340 -0.001 0.000 0.247 209 Q C -0.867 174.994 176.000 -0.233 0.000 1.028 209 Q CA 0.122 55.276 55.803 -1.082 0.000 0.910 209 Q CB 0.499 28.741 28.738 -0.827 0.000 1.276 209 Q HN 0.984 nan 8.270 nan 0.000 0.489 210 H N -0.178 118.863 119.070 -0.049 0.000 2.981 210 H HA 0.367 4.923 4.556 -0.001 0.000 0.327 210 H C -1.138 174.271 175.328 0.136 0.000 1.342 210 H CA -1.121 55.006 56.048 0.132 0.000 1.123 210 H CB 0.593 30.495 29.762 0.233 0.000 1.851 210 H HN 0.531 nan 8.280 nan 0.000 0.531 211 N N 0.603 119.530 118.700 0.379 0.000 2.445 211 N HA 0.015 4.754 4.740 -0.001 0.000 0.264 211 N C 1.179 176.864 175.510 0.291 0.000 1.227 211 N CA -0.376 52.830 53.050 0.260 0.000 0.963 211 N CB 1.135 39.758 38.487 0.227 0.000 1.188 211 N HN 0.589 nan 8.380 nan 0.000 0.491 212 E N 0.369 120.681 120.200 0.187 0.000 2.072 212 E HA -0.102 4.247 4.350 -0.001 0.000 0.191 212 E C -0.428 176.226 176.600 0.091 0.000 0.985 212 E CA 1.064 57.554 56.400 0.150 0.000 0.801 212 E CB -0.062 29.698 29.700 0.101 0.000 0.750 212 E HN 0.500 nan 8.360 nan 0.000 0.452 213 D N 1.151 121.595 120.400 0.073 0.000 2.767 213 D HA 0.078 4.718 4.640 -0.001 0.000 0.231 213 D C 0.126 176.414 176.300 -0.020 0.000 1.105 213 D CA 0.353 54.371 54.000 0.030 0.000 1.024 213 D CB 0.018 40.843 40.800 0.043 0.000 1.123 213 D HN -0.001 nan 8.370 nan 0.000 0.470 214 I N 1.190 121.704 120.570 -0.094 0.000 2.731 214 I HA -0.022 4.147 4.170 -0.001 0.000 0.286 214 I C -0.351 175.580 176.117 -0.310 0.000 1.421 214 I CA -0.200 60.939 61.300 -0.267 0.000 1.071 214 I CB 2.041 39.762 38.000 -0.464 0.000 1.375 214 I HN -0.101 nan 8.210 nan 0.000 0.425 215 T N 5.376 119.764 114.554 -0.276 0.000 2.926 215 T HA 0.152 4.502 4.350 -0.001 0.000 0.307 215 T C 1.137 175.659 174.700 -0.297 0.000 1.059 215 T CA -0.045 61.919 62.100 -0.227 0.000 1.122 215 T CB 0.573 69.347 68.868 -0.157 0.000 0.972 215 T HN 0.527 nan 8.240 nan 0.000 0.545 216 L N 3.520 124.613 121.223 -0.217 0.000 2.191 216 L HA 0.048 4.388 4.340 -0.001 0.000 0.212 216 L C 2.466 179.239 176.870 -0.161 0.000 1.103 216 L CA 1.940 56.664 54.840 -0.193 0.000 0.769 216 L CB -0.765 41.238 42.059 -0.094 0.000 0.908 216 L HN 0.901 nan 8.230 nan 0.000 0.438 217 E N -1.012 119.106 120.200 -0.137 0.000 2.107 217 E HA -0.171 4.178 4.350 -0.001 0.000 0.191 217 E C 2.067 178.586 176.600 -0.135 0.000 0.982 217 E CA 0.890 57.226 56.400 -0.106 0.000 0.809 217 E CB -0.008 29.644 29.700 -0.079 0.000 0.756 217 E HN 0.558 nan 8.360 nan 0.000 0.459 218 A N 0.712 123.413 122.820 -0.198 0.000 1.968 218 A HA -0.110 4.209 4.320 -0.001 0.000 0.217 218 A C 2.126 179.529 177.584 -0.302 0.000 1.169 218 A CA 1.046 52.948 52.037 -0.225 0.000 0.638 218 A CB -0.330 18.506 19.000 -0.273 0.000 0.812 218 A HN 0.240 nan 8.150 nan 0.000 0.446 219 M N -0.949 118.379 119.600 -0.454 0.000 2.077 219 M HA -0.121 4.358 4.480 -0.001 0.000 0.261 219 M C 2.327 178.572 176.300 -0.091 0.000 1.070 219 M CA 1.527 56.523 55.300 -0.506 0.000 1.125 219 M CB -0.395 31.867 32.600 -0.563 0.000 1.339 219 M HN 0.313 nan 8.290 nan 0.000 0.409 220 R N 0.061 120.515 120.500 -0.077 0.000 2.152 220 R HA -0.168 4.171 4.340 -0.001 0.000 0.232 220 R C 2.064 178.358 176.300 -0.010 0.000 1.117 220 R CA 1.364 57.461 56.100 -0.005 0.000 0.981 220 R CB -0.345 29.947 30.300 -0.013 0.000 0.870 220 R HN 0.506 nan 8.270 nan 0.000 0.451 221 E N 0.674 120.857 120.200 -0.029 0.000 2.046 221 E HA -0.115 4.235 4.350 -0.001 0.000 0.190 221 E C 1.947 178.561 176.600 0.024 0.000 0.982 221 E CA 0.921 57.307 56.400 -0.024 0.000 0.800 221 E CB 0.010 29.691 29.700 -0.033 0.000 0.756 221 E HN 0.343 nan 8.360 nan 0.000 0.449 222 A N 0.577 123.453 122.820 0.093 0.000 1.969 222 A HA -0.127 4.192 4.320 -0.001 0.000 0.218 222 A C 2.008 179.691 177.584 0.165 0.000 1.169 222 A CA 0.881 53.029 52.037 0.184 0.000 0.635 222 A CB -0.396 18.862 19.000 0.429 0.000 0.810 222 A HN 0.265 nan 8.150 nan 0.000 0.445 223 L N -0.321 121.006 121.223 0.173 0.000 2.141 223 L HA -0.072 4.267 4.340 -0.001 0.000 0.209 223 L C 2.352 179.273 176.870 0.086 0.000 1.094 223 L CA 2.161 57.091 54.840 0.150 0.000 0.763 223 L CB -0.516 41.647 42.059 0.172 0.000 0.908 223 L HN 0.480 nan 8.230 nan 0.000 0.437 224 K N -0.981 119.427 120.400 0.012 0.000 2.067 224 K HA -0.084 4.235 4.320 -0.001 0.000 0.203 224 K C 1.935 178.509 176.600 -0.043 0.000 1.048 224 K CA 0.808 57.041 56.287 -0.089 0.000 0.954 224 K CB 0.223 32.560 32.500 -0.272 0.000 0.737 224 K HN 0.130 nan 8.250 nan 0.000 0.444 225 E N 0.716 120.904 120.200 -0.021 0.000 2.042 225 E HA -0.117 4.233 4.350 -0.001 0.000 0.189 225 E C 2.056 178.669 176.600 0.022 0.000 0.974 225 E CA 1.188 57.587 56.400 -0.003 0.000 0.806 225 E CB -0.022 29.676 29.700 -0.003 0.000 0.769 225 E HN 0.416 nan 8.360 nan 0.000 0.451 226 Q N 0.435 120.258 119.800 0.037 0.000 2.331 226 Q HA -0.022 4.317 4.340 -0.001 0.000 0.203 226 Q C 2.222 178.240 176.000 0.030 0.000 0.944 226 Q CA 1.086 56.909 55.803 0.033 0.000 0.892 226 Q CB 0.473 29.233 28.738 0.037 0.000 0.983 226 Q HN 0.218 nan 8.270 nan 0.000 0.482 227 V N -2.806 117.137 119.914 0.049 0.000 2.840 227 V HA 0.039 4.158 4.120 -0.001 0.000 0.234 227 V C 1.819 177.959 176.094 0.076 0.000 1.159 227 V CA 0.323 62.655 62.300 0.052 0.000 1.194 227 V CB -0.362 31.496 31.823 0.059 0.000 0.971 227 V HN 0.156 nan 8.190 nan 0.000 0.494 228 I N 0.796 121.429 120.570 0.105 0.000 2.113 228 I HA -0.175 3.995 4.170 -0.001 0.000 0.238 228 I C 2.727 178.922 176.117 0.130 0.000 1.070 228 I CA 2.258 63.647 61.300 0.148 0.000 1.332 228 I CB -0.398 37.745 38.000 0.239 0.000 1.044 228 I HN 0.271 nan 8.210 nan 0.000 0.402 229 K N 0.723 121.183 120.400 0.101 0.000 2.442 229 K HA -0.007 4.312 4.320 -0.001 0.000 0.198 229 K C 1.693 178.330 176.600 0.061 0.000 1.042 229 K CA 0.939 57.275 56.287 0.082 0.000 0.958 229 K CB -0.046 32.484 32.500 0.051 0.000 0.766 229 K HN 0.318 nan 8.250 nan 0.000 0.474 230 A N 0.492 123.344 122.820 0.053 0.000 2.275 230 A HA 0.043 4.363 4.320 -0.001 0.000 0.212 230 A C 1.713 179.321 177.584 0.040 0.000 1.201 230 A CA 0.408 52.467 52.037 0.037 0.000 0.843 230 A CB 0.055 19.069 19.000 0.022 0.000 0.873 230 A HN 0.165 nan 8.150 nan 0.000 0.492 231 V N -4.722 115.229 119.914 0.061 0.000 3.350 231 V HA 0.276 4.395 4.120 -0.001 0.000 0.246 231 V C 0.393 176.542 176.094 0.091 0.000 1.363 231 V CA -0.005 62.334 62.300 0.065 0.000 1.162 231 V CB -0.181 31.679 31.823 0.062 0.000 0.947 231 V HN -0.053 nan 8.190 nan 0.000 0.454 232 V N 3.682 123.663 119.914 0.112 0.000 2.432 232 V HA 0.393 4.512 4.120 -0.001 0.000 0.271 232 V C -2.166 174.021 176.094 0.155 0.000 1.046 232 V CA -1.322 61.068 62.300 0.150 0.000 0.945 232 V CB 0.367 32.288 31.823 0.163 0.000 0.992 232 V HN 0.367 nan 8.190 nan 0.000 0.471 233 P HA 0.046 nan 4.420 nan 0.000 0.262 233 P C 0.837 178.153 177.300 0.027 0.000 1.182 233 P CA 0.274 63.440 63.100 0.110 0.000 0.761 233 P CB 0.753 32.547 31.700 0.156 0.000 0.795 234 A N 4.863 127.670 122.820 -0.022 0.000 1.958 234 A HA -0.291 4.028 4.320 -0.001 0.000 0.221 234 A C 2.074 179.594 177.584 -0.107 0.000 1.178 234 A CA 1.937 53.952 52.037 -0.036 0.000 0.642 234 A CB -1.037 17.941 19.000 -0.037 0.000 0.816 234 A HN 0.603 nan 8.150 nan 0.000 0.453 235 K N -1.734 118.510 120.400 -0.261 0.000 2.160 235 K HA -0.216 4.104 4.320 -0.001 0.000 0.206 235 K C 1.493 177.845 176.600 -0.413 0.000 1.047 235 K CA 1.991 58.028 56.287 -0.416 0.000 0.930 235 K CB -0.267 31.824 32.500 -0.681 0.000 0.720 235 K HN 0.632 nan 8.250 nan 0.000 0.450 236 Y N 0.335 120.635 120.300 0.001 0.000 2.476 236 Y HA 0.182 4.732 4.550 -0.001 0.000 0.283 236 Y C 0.712 176.614 175.900 0.004 0.000 1.109 236 Y CA -0.151 57.946 58.100 -0.005 0.000 1.246 236 Y CB 0.082 38.538 38.460 -0.007 0.000 1.068 236 Y HN -0.129 nan 8.280 nan 0.000 0.552 237 L N 1.333 122.633 121.223 0.129 0.000 2.416 237 L HA 0.161 4.501 4.340 -0.001 0.000 0.272 237 L C -0.302 176.610 176.870 0.071 0.000 1.161 237 L CA 0.239 55.147 54.840 0.112 0.000 0.845 237 L CB 0.659 42.800 42.059 0.137 0.000 1.119 237 L HN 0.141 nan 8.230 nan 0.000 0.464 238 D N 0.010 120.448 120.400 0.064 0.000 2.553 238 D HA 0.160 4.800 4.640 -0.001 0.000 0.249 238 D C 0.385 176.720 176.300 0.057 0.000 1.062 238 D CA -0.520 53.503 54.000 0.038 0.000 1.085 238 D CB 1.537 42.338 40.800 0.003 0.000 1.350 238 D HN 0.437 nan 8.370 nan 0.000 0.575 239 E N -0.630 119.589 120.200 0.033 0.000 2.442 239 E HA -0.017 4.333 4.350 -0.001 0.000 0.195 239 E C -0.026 176.591 176.600 0.030 0.000 1.030 239 E CA 0.456 56.879 56.400 0.038 0.000 0.869 239 E CB 0.368 30.081 29.700 0.020 0.000 0.857 239 E HN 0.365 nan 8.360 nan 0.000 0.505 240 D N -0.075 120.323 120.400 -0.002 0.000 2.417 240 D HA 0.009 4.649 4.640 -0.001 0.000 0.207 240 D C 0.142 176.391 176.300 -0.085 0.000 1.075 240 D CA 0.206 54.181 54.000 -0.040 0.000 0.851 240 D CB 0.355 41.111 40.800 -0.073 0.000 0.976 240 D HN -0.097 nan 8.370 nan 0.000 0.505 241 T N 2.207 116.714 114.554 -0.078 0.000 2.849 241 T HA 0.006 4.356 4.350 -0.001 0.000 0.289 241 T C 0.869 175.421 174.700 -0.247 0.000 1.010 241 T CA 0.395 62.381 62.100 -0.191 0.000 1.161 241 T CB 0.366 69.109 68.868 -0.209 0.000 0.989 241 T HN 0.010 nan 8.240 nan 0.000 0.523 242 I N 3.916 124.320 120.570 -0.276 0.000 2.365 242 I HA 0.298 4.468 4.170 -0.001 0.000 0.291 242 I C -0.473 175.403 176.117 -0.401 0.000 1.004 242 I CA -0.620 60.541 61.300 -0.232 0.000 1.311 242 I CB 0.579 38.510 38.000 -0.115 0.000 1.401 242 I HN 0.564 nan 8.210 nan 0.000 0.491 243 Y N 4.372 124.540 120.300 -0.220 0.000 2.364 243 Y HA 0.427 4.977 4.550 -0.001 0.000 0.340 243 Y C 0.025 175.746 175.900 -0.299 0.000 0.975 243 Y CA -0.683 57.321 58.100 -0.159 0.000 1.089 243 Y CB 1.191 39.620 38.460 -0.051 0.000 1.192 243 Y HN 0.419 nan 8.280 nan 0.000 0.454 244 H N 5.212 124.410 119.070 0.214 0.000 2.675 244 H HA 0.354 4.910 4.556 -0.001 0.000 0.258 244 H C -1.231 174.194 175.328 0.162 0.000 1.271 244 H CA -0.459 55.682 56.048 0.155 0.000 1.462 244 H CB 0.591 30.421 29.762 0.114 0.000 1.467 244 H HN 0.580 nan 8.280 nan 0.000 0.501 245 L N 3.039 124.408 121.223 0.244 0.000 2.265 245 L HA 0.222 4.562 4.340 -0.001 0.000 0.289 245 L C 0.248 177.225 176.870 0.178 0.000 1.033 245 L CA -0.770 54.191 54.840 0.202 0.000 0.814 245 L CB 1.017 43.169 42.059 0.156 0.000 1.203 245 L HN 0.379 nan 8.230 nan 0.000 0.423 246 Q N 0.914 120.833 119.800 0.199 0.000 2.453 246 Q HA -0.167 4.172 4.340 -0.001 0.000 0.330 246 Q C -1.965 174.135 176.000 0.166 0.000 1.417 246 Q CA 0.187 56.110 55.803 0.201 0.000 0.902 246 Q CB -1.234 27.605 28.738 0.168 0.000 1.154 246 Q HN 0.588 nan 8.270 nan 0.000 0.395 247 P HA -0.093 nan 4.420 nan 0.000 0.215 247 P C 0.837 178.190 177.300 0.089 0.000 1.157 247 P CA 1.233 64.407 63.100 0.122 0.000 0.868 247 P CB 0.139 31.889 31.700 0.083 0.000 0.788 248 S N -0.926 114.829 115.700 0.091 0.000 2.803 248 S HA 0.350 4.820 4.470 -0.001 0.000 0.228 248 S C 1.320 175.973 174.600 0.087 0.000 0.953 248 S CA 0.461 58.700 58.200 0.065 0.000 0.983 248 S CB -1.111 62.111 63.200 0.037 0.000 0.784 248 S HN 0.415 nan 8.310 nan 0.000 0.498 249 G N 2.535 111.400 108.800 0.108 0.000 2.557 249 G HA2 -0.269 3.690 3.960 -0.001 0.000 0.292 249 G HA3 -0.269 3.690 3.960 -0.001 0.000 0.292 249 G C -0.226 174.789 174.900 0.192 0.000 1.162 249 G CA -0.415 44.754 45.100 0.115 0.000 0.964 249 G HN 0.424 nan 8.290 nan 0.000 0.541 250 R N 0.011 120.635 120.500 0.208 0.000 2.528 250 R HA 0.610 4.950 4.340 -0.001 0.000 0.271 250 R C -0.704 175.797 176.300 0.335 0.000 1.056 250 R CA -0.325 55.991 56.100 0.360 0.000 1.117 250 R CB 0.971 31.442 30.300 0.285 0.000 1.085 250 R HN 0.670 nan 8.270 nan 0.000 0.530 251 F N 2.024 122.016 119.950 0.071 0.000 2.824 251 F HA 0.171 4.697 4.527 -0.001 0.000 0.368 251 F C -0.192 175.282 175.800 -0.544 0.000 1.398 251 F CA -0.830 57.092 58.000 -0.130 0.000 1.142 251 F CB -0.366 38.652 39.000 0.031 0.000 1.997 251 F HN 0.175 nan 8.300 nan 0.000 0.598 252 V N 2.100 121.933 119.914 -0.134 0.000 2.365 252 V HA -0.081 4.039 4.120 -0.001 0.000 0.232 252 V C 2.037 178.152 176.094 0.034 0.000 1.065 252 V CA 0.806 62.984 62.300 -0.203 0.000 1.054 252 V CB -0.159 31.650 31.823 -0.024 0.000 0.685 252 V HN 0.332 nan 8.190 nan 0.000 0.480 253 I N 1.717 122.338 120.570 0.085 0.000 3.646 253 I HA 0.084 4.253 4.170 -0.001 0.000 0.301 253 I C 2.219 178.426 176.117 0.151 0.000 1.276 253 I CA 0.913 62.277 61.300 0.106 0.000 1.254 253 I CB -2.107 35.933 38.000 0.067 0.000 1.020 253 I HN 0.382 nan 8.210 nan 0.000 0.473 254 G N 1.633 110.586 108.800 0.255 0.000 2.679 254 G HA2 -0.055 3.905 3.960 -0.001 0.000 0.217 254 G HA3 -0.055 3.905 3.960 -0.001 0.000 0.217 254 G C 1.097 176.171 174.900 0.292 0.000 1.267 254 G CA 1.017 46.279 45.100 0.269 0.000 0.799 254 G HN 0.574 nan 8.290 nan 0.000 0.606 255 G N -0.112 108.962 108.800 0.458 0.000 2.740 255 G HA2 -0.092 3.868 3.960 -0.001 0.000 0.250 255 G HA3 -0.092 3.868 3.960 -0.001 0.000 0.250 255 G C -2.342 172.707 174.900 0.249 0.000 1.358 255 G CA 0.090 45.406 45.100 0.359 0.000 0.897 255 G HN 0.734 nan 8.290 nan 0.000 0.567 256 P HA 0.262 nan 4.420 nan 0.000 0.266 256 P C 0.054 177.418 177.300 0.107 0.000 1.586 256 P CA 0.284 63.444 63.100 0.100 0.000 1.088 256 P CB 1.538 33.242 31.700 0.006 0.000 1.584 257 Q N 2.555 122.374 119.800 0.032 0.000 2.129 257 Q HA 0.160 4.500 4.340 -0.001 0.000 0.164 257 Q C 1.273 177.252 176.000 -0.035 0.000 0.573 257 Q CA 1.114 56.913 55.803 -0.007 0.000 0.812 257 Q CB -0.459 28.265 28.738 -0.023 0.000 1.106 257 Q HN 0.472 nan 8.270 nan 0.000 0.405 258 G N 3.446 112.211 108.800 -0.058 0.000 2.467 258 G HA2 -0.311 3.648 3.960 -0.001 0.000 0.302 258 G HA3 -0.311 3.648 3.960 -0.001 0.000 0.302 258 G C -0.108 174.760 174.900 -0.054 0.000 0.930 258 G CA 1.484 46.538 45.100 -0.078 0.000 1.008 258 G HN 0.626 nan 8.290 nan 0.000 0.512 259 D N -2.496 117.878 120.400 -0.044 0.000 2.382 259 D HA -0.156 4.483 4.640 -0.001 0.000 0.163 259 D C 0.915 177.200 176.300 -0.025 0.000 1.469 259 D CA 3.118 57.097 54.000 -0.034 0.000 1.338 259 D CB -1.431 39.350 40.800 -0.032 0.000 1.241 259 D HN 2.035 nan 8.370 nan 0.000 0.441 260 A N -1.359 121.449 122.820 -0.020 0.000 2.592 260 A HA 0.606 4.926 4.320 -0.001 0.000 0.300 260 A C -0.313 177.270 177.584 -0.001 0.000 0.994 260 A CA -0.175 51.860 52.037 -0.005 0.000 0.707 260 A CB 0.773 19.771 19.000 -0.004 0.000 1.273 260 A HN 0.621 nan 8.150 nan 0.000 0.413 261 G N -0.101 108.710 108.800 0.018 0.000 2.415 261 G HA2 0.695 4.655 3.960 -0.001 0.000 0.327 261 G HA3 0.695 4.655 3.960 -0.001 0.000 0.327 261 G C -1.000 173.919 174.900 0.032 0.000 1.182 261 G CA -0.521 44.593 45.100 0.024 0.000 0.924 261 G HN 1.373 nan 8.290 nan 0.000 0.470 262 V N 0.565 120.502 119.914 0.038 0.000 3.007 262 V HA 0.555 4.674 4.120 -0.001 0.000 0.311 262 V C 0.114 176.225 176.094 0.028 0.000 1.120 262 V CA -0.804 61.512 62.300 0.026 0.000 0.980 262 V CB 2.473 34.305 31.823 0.014 0.000 1.033 262 V HN 0.805 nan 8.190 nan 0.000 0.429 263 T N 1.785 116.347 114.554 0.013 0.000 2.856 263 T HA 0.515 4.864 4.350 -0.001 0.000 0.292 263 T C 0.969 175.662 174.700 -0.012 0.000 0.980 263 T CA 0.728 62.833 62.100 0.009 0.000 1.091 263 T CB 1.076 69.947 68.868 0.004 0.000 0.936 263 T HN 1.634 nan 8.240 nan 0.000 0.503 264 G N 2.236 111.023 108.800 -0.021 0.000 2.153 264 G HA2 -0.266 3.694 3.960 -0.001 0.000 0.252 264 G HA3 -0.266 3.694 3.960 -0.001 0.000 0.252 264 G C 0.863 175.719 174.900 -0.074 0.000 0.994 264 G CA 0.185 45.247 45.100 -0.064 0.000 0.698 264 G HN 0.649 nan 8.290 nan 0.000 0.521 265 R N -0.539 119.937 120.500 -0.041 0.000 2.362 265 R HA 0.168 4.508 4.340 -0.001 0.000 0.227 265 R C 0.667 176.938 176.300 -0.049 0.000 0.905 265 R CA 0.231 56.307 56.100 -0.040 0.000 1.067 265 R CB 0.128 30.426 30.300 -0.002 0.000 1.078 265 R HN 0.124 nan 8.270 nan 0.000 0.516 266 K N 1.073 121.440 120.400 -0.055 0.000 3.174 266 K HA 0.211 4.531 4.320 -0.001 0.000 0.207 266 K C 0.870 177.414 176.600 -0.094 0.000 1.190 266 K CA -0.156 56.094 56.287 -0.063 0.000 1.054 266 K CB 0.139 32.613 32.500 -0.043 0.000 1.154 266 K HN -0.047 nan 8.250 nan 0.000 0.495 267 I N 0.869 121.338 120.570 -0.168 0.000 2.286 267 I HA -0.233 3.937 4.170 -0.001 0.000 0.248 267 I C 1.334 177.318 176.117 -0.222 0.000 1.115 267 I CA 1.172 62.299 61.300 -0.287 0.000 1.392 267 I CB -0.225 37.497 38.000 -0.463 0.000 1.065 267 I HN 0.328 nan 8.210 nan 0.000 0.418 268 I N 0.321 120.808 120.570 -0.138 0.000 2.584 268 I HA -0.099 4.071 4.170 -0.001 0.000 0.255 268 I C 2.553 178.719 176.117 0.082 0.000 1.145 268 I CA 0.956 62.252 61.300 -0.007 0.000 1.462 268 I CB -1.253 36.741 38.000 -0.010 0.000 1.102 268 I HN 0.126 nan 8.210 nan 0.000 0.433 269 V N -1.767 118.185 119.914 0.062 0.000 3.041 269 V HA -0.030 4.090 4.120 -0.001 0.000 0.260 269 V C 1.567 177.810 176.094 0.248 0.000 1.105 269 V CA 1.398 63.783 62.300 0.142 0.000 1.125 269 V CB -0.607 31.280 31.823 0.108 0.000 0.730 269 V HN 0.142 nan 8.190 nan 0.000 0.479 270 D N 1.135 121.620 120.400 0.142 0.000 2.348 270 D HA 0.062 4.701 4.640 -0.001 0.000 0.211 270 D C 1.758 178.086 176.300 0.046 0.000 0.998 270 D CA 1.429 55.516 54.000 0.144 0.000 0.873 270 D CB 0.573 41.372 40.800 -0.002 0.000 0.925 270 D HN 0.813 nan 8.370 nan 0.000 0.524 271 T N -2.289 112.325 114.554 0.100 0.000 2.312 271 T HA 0.077 4.427 4.350 -0.001 0.000 0.175 271 T C 1.004 175.706 174.700 0.004 0.000 0.727 271 T CA -0.201 61.923 62.100 0.041 0.000 1.333 271 T CB -0.282 68.729 68.868 0.239 0.000 2.928 271 T HN -0.103 nan 8.240 nan 0.000 0.403 272 Y N 1.326 121.910 120.300 0.473 0.000 2.584 272 Y HA 0.568 5.118 4.550 -0.001 0.000 0.254 272 Y C 1.714 177.790 175.900 0.292 0.000 1.177 272 Y CA -0.631 57.694 58.100 0.376 0.000 1.216 272 Y CB 0.007 38.638 38.460 0.285 0.000 1.172 272 Y HN 0.868 nan 8.280 nan 0.000 0.529 273 G N 0.514 109.514 108.800 0.334 0.000 2.249 273 G HA2 -0.088 3.871 3.960 -0.001 0.000 0.273 273 G HA3 -0.088 3.871 3.960 -0.001 0.000 0.273 273 G C 1.082 176.185 174.900 0.339 0.000 1.036 273 G CA 0.431 45.699 45.100 0.281 0.000 0.824 273 G HN 1.224 nan 8.290 nan 0.000 0.504 274 G N -2.500 106.473 108.800 0.289 0.000 2.149 274 G HA2 -0.299 3.661 3.960 -0.001 0.000 0.235 274 G HA3 -0.299 3.661 3.960 -0.001 0.000 0.235 274 G C 0.885 175.902 174.900 0.195 0.000 1.018 274 G CA 0.982 46.217 45.100 0.223 0.000 0.728 274 G HN 0.932 nan 8.290 nan 0.000 0.508 275 W N 0.063 121.326 121.300 -0.062 0.000 2.735 275 W HA 0.313 4.973 4.660 -0.000 0.000 0.264 275 W C 1.592 177.690 176.519 -0.701 0.000 1.233 275 W CA 1.403 58.475 57.345 -0.455 0.000 1.408 275 W CB -0.014 29.064 29.460 -0.638 0.000 1.038 275 W HN 0.312 nan 8.180 nan 0.000 0.603 276 G N 0.611 109.200 108.800 -0.352 0.000 3.142 276 G HA2 0.407 4.366 3.960 -0.001 0.000 0.178 276 G HA3 0.407 4.366 3.960 -0.001 0.000 0.178 276 G C -0.775 173.968 174.900 -0.261 0.000 1.941 276 G CA 0.735 45.548 45.100 -0.479 0.000 0.902 276 G HN 0.145 nan 8.290 nan 0.000 0.517 277 A N -1.961 120.702 122.820 -0.261 0.000 2.594 277 A HA 0.691 5.011 4.320 -0.001 0.000 0.295 277 A C -1.687 175.740 177.584 -0.261 0.000 1.071 277 A CA -0.448 51.260 52.037 -0.549 0.000 0.685 277 A CB 1.334 19.442 19.000 -1.487 0.000 1.285 277 A HN 0.815 nan 8.150 nan 0.000 0.405 278 H N -0.070 118.900 119.070 -0.168 0.000 2.966 278 H HA 0.472 5.028 4.556 -0.001 0.000 0.347 278 H C 1.036 176.479 175.328 0.192 0.000 1.048 278 H CA 0.130 56.262 56.048 0.139 0.000 1.295 278 H CB 1.922 31.738 29.762 0.089 0.000 1.744 278 H HN 0.846 nan 8.280 nan 0.000 0.513 279 G N 1.933 111.040 108.800 0.512 0.000 2.572 279 G HA2 0.234 4.194 3.960 -0.001 0.000 0.216 279 G HA3 0.234 4.194 3.960 -0.001 0.000 0.216 279 G C 1.139 176.199 174.900 0.267 0.000 1.133 279 G CA 0.519 45.841 45.100 0.370 0.000 0.791 279 G HN 1.063 nan 8.290 nan 0.000 0.538 280 G N -1.574 107.465 108.800 0.399 0.000 2.192 280 G HA2 0.022 3.982 3.960 -0.001 0.000 0.193 280 G HA3 0.022 3.982 3.960 -0.001 0.000 0.193 280 G C 0.674 175.602 174.900 0.047 0.000 0.999 280 G CA 0.145 45.308 45.100 0.105 0.000 0.659 280 G HN 1.035 nan 8.290 nan 0.000 0.503 281 G N 0.582 109.455 108.800 0.123 0.000 2.378 281 G HA2 0.681 4.641 3.960 -0.001 0.000 0.255 281 G HA3 0.681 4.641 3.960 -0.001 0.000 0.255 281 G C 0.405 175.210 174.900 -0.158 0.000 1.270 281 G CA 0.957 46.054 45.100 -0.005 0.000 0.876 281 G HN 1.460 nan 8.290 nan 0.000 0.521 282 A N 1.837 124.537 122.820 -0.199 0.000 2.304 282 A HA 0.747 5.066 4.320 -0.001 0.000 0.301 282 A C 0.305 177.749 177.584 -0.235 0.000 1.132 282 A CA -0.542 51.311 52.037 -0.306 0.000 0.819 282 A CB 0.704 19.603 19.000 -0.169 0.000 1.094 282 A HN 0.532 nan 8.150 nan 0.000 0.492 283 F N 0.903 120.770 119.950 -0.139 0.000 2.208 283 F HA 0.114 4.640 4.527 -0.001 0.000 0.282 283 F C 1.698 177.437 175.800 -0.103 0.000 1.071 283 F CA 0.191 58.086 58.000 -0.174 0.000 1.228 283 F CB -1.180 37.663 39.000 -0.262 0.000 1.088 283 F HN 0.386 nan 8.300 nan 0.000 0.512 284 S N 0.298 116.118 115.700 0.200 0.000 2.626 284 S HA 0.305 4.774 4.470 -0.001 0.000 0.303 284 S C 1.242 175.854 174.600 0.020 0.000 1.256 284 S CA 0.943 59.214 58.200 0.117 0.000 1.069 284 S CB -0.307 62.969 63.200 0.125 0.000 0.807 284 S HN 0.833 nan 8.310 nan 0.000 0.500 285 G N 2.991 111.781 108.800 -0.017 0.000 2.194 285 G HA2 -0.219 3.741 3.960 -0.001 0.000 0.236 285 G HA3 -0.219 3.741 3.960 -0.001 0.000 0.236 285 G C -0.218 174.624 174.900 -0.097 0.000 0.987 285 G CA -0.075 44.997 45.100 -0.046 0.000 0.635 285 G HN 0.609 nan 8.290 nan 0.000 0.520 286 K N 1.490 121.810 120.400 -0.133 0.000 2.221 286 K HA 0.517 4.836 4.320 -0.001 0.000 0.258 286 K C -0.165 176.262 176.600 -0.289 0.000 0.944 286 K CA -0.452 55.727 56.287 -0.180 0.000 0.823 286 K CB 1.561 33.974 32.500 -0.144 0.000 1.113 286 K HN 0.358 nan 8.250 nan 0.000 0.431 287 D N 0.648 120.872 120.400 -0.293 0.000 2.414 287 D HA -0.098 4.541 4.640 -0.001 0.000 0.259 287 D C 0.968 177.050 176.300 -0.362 0.000 1.269 287 D CA -0.142 53.644 54.000 -0.358 0.000 1.028 287 D CB 0.101 40.667 40.800 -0.391 0.000 1.093 287 D HN 0.622 nan 8.370 nan 0.000 0.545 288 Y N -2.909 117.313 120.300 -0.130 0.000 2.639 288 Y HA 0.020 4.569 4.550 -0.001 0.000 0.297 288 Y C 1.756 177.609 175.900 -0.079 0.000 1.151 288 Y CA 0.878 58.940 58.100 -0.063 0.000 1.335 288 Y CB -1.315 37.197 38.460 0.087 0.000 0.994 288 Y HN 0.306 nan 8.280 nan 0.000 0.548 289 T N -3.023 111.248 114.554 -0.471 0.000 3.088 289 T HA 0.096 4.446 4.350 -0.001 0.000 0.259 289 T C 0.406 174.989 174.700 -0.196 0.000 1.122 289 T CA -0.044 61.895 62.100 -0.269 0.000 1.095 289 T CB -0.109 68.572 68.868 -0.312 0.000 0.930 289 T HN -0.001 nan 8.240 nan 0.000 0.508 290 K N 2.720 122.993 120.400 -0.212 0.000 2.285 290 K HA 0.343 4.663 4.320 -0.001 0.000 0.286 290 K C 1.282 177.770 176.600 -0.188 0.000 1.072 290 K CA -0.371 55.808 56.287 -0.180 0.000 0.913 290 K CB 1.182 33.582 32.500 -0.167 0.000 1.067 290 K HN 0.092 nan 8.250 nan 0.000 0.479 291 V N -0.346 119.447 119.914 -0.202 0.000 2.688 291 V HA -0.254 3.866 4.120 -0.001 0.000 0.256 291 V C 1.132 177.119 176.094 -0.178 0.000 1.084 291 V CA 1.584 63.729 62.300 -0.257 0.000 1.103 291 V CB -0.296 31.296 31.823 -0.384 0.000 0.688 291 V HN 0.588 nan 8.190 nan 0.000 0.480 292 D N 0.343 120.674 120.400 -0.115 0.000 2.182 292 D HA -0.147 4.493 4.640 -0.001 0.000 0.201 292 D C 2.240 178.556 176.300 0.026 0.000 0.986 292 D CA 1.823 55.811 54.000 -0.019 0.000 0.847 292 D CB 0.010 40.807 40.800 -0.006 0.000 0.942 292 D HN 0.571 nan 8.370 nan 0.000 0.467 293 R N -0.070 120.318 120.500 -0.187 0.000 2.039 293 R HA 0.048 4.387 4.340 -0.001 0.000 0.218 293 R C 2.432 178.156 176.300 -0.959 0.000 1.220 293 R CA 0.686 56.408 56.100 -0.629 0.000 0.993 293 R CB -0.023 29.925 30.300 -0.586 0.000 0.881 293 R HN -0.098 nan 8.270 nan 0.000 0.450 294 S N 0.958 116.324 115.700 -0.557 0.000 2.369 294 S HA -0.251 4.219 4.470 -0.001 0.000 0.225 294 S C 2.012 176.498 174.600 -0.191 0.000 1.043 294 S CA 1.701 59.707 58.200 -0.324 0.000 1.074 294 S CB -0.491 62.640 63.200 -0.115 0.000 0.962 294 S HN 0.566 nan 8.310 nan 0.000 0.433 295 A N 1.177 123.910 122.820 -0.146 0.000 1.972 295 A HA 0.136 4.455 4.320 -0.001 0.000 0.219 295 A C 2.299 179.914 177.584 0.051 0.000 1.169 295 A CA 1.704 53.746 52.037 0.008 0.000 0.635 295 A CB -0.927 18.070 19.000 -0.005 0.000 0.810 295 A HN 0.537 nan 8.150 nan 0.000 0.446 296 A N -1.213 121.588 122.820 -0.031 0.000 1.930 296 A HA -0.007 4.313 4.320 -0.001 0.000 0.217 296 A C 2.074 179.735 177.584 0.129 0.000 1.175 296 A CA 1.390 53.482 52.037 0.090 0.000 0.627 296 A CB -0.682 18.435 19.000 0.194 0.000 0.815 296 A HN 0.516 nan 8.150 nan 0.000 0.443 297 Y N -0.099 120.088 120.300 -0.187 0.000 2.145 297 Y HA -0.084 4.466 4.550 -0.001 0.000 0.286 297 Y C 3.011 178.906 175.900 -0.008 0.000 1.145 297 Y CA 0.276 58.173 58.100 -0.339 0.000 1.148 297 Y CB -1.353 36.655 38.460 -0.753 0.000 0.981 297 Y HN 0.338 nan 8.280 nan 0.000 0.507 298 A N 0.158 123.121 122.820 0.239 0.000 1.908 298 A HA -0.138 4.182 4.320 -0.001 0.000 0.218 298 A C 2.540 180.264 177.584 0.234 0.000 1.181 298 A CA 2.143 54.379 52.037 0.331 0.000 0.627 298 A CB -1.152 18.018 19.000 0.284 0.000 0.818 298 A HN 0.377 nan 8.150 nan 0.000 0.445 299 A N -0.234 122.665 122.820 0.132 0.000 1.933 299 A HA -0.121 4.198 4.320 -0.001 0.000 0.218 299 A C 2.159 179.769 177.584 0.043 0.000 1.175 299 A CA 2.088 54.155 52.037 0.049 0.000 0.628 299 A CB -0.402 18.640 19.000 0.069 0.000 0.814 299 A HN 0.513 nan 8.150 nan 0.000 0.444 300 R N -1.263 119.276 120.500 0.066 0.000 2.075 300 R HA -0.160 4.179 4.340 -0.001 0.000 0.232 300 R C 1.764 178.185 176.300 0.203 0.000 1.126 300 R CA 1.794 57.914 56.100 0.033 0.000 0.963 300 R CB -0.967 29.202 30.300 -0.219 0.000 0.858 300 R HN 0.609 nan 8.270 nan 0.000 0.435 301 W N 1.126 122.472 121.300 0.076 0.000 2.315 301 W HA -0.240 4.420 4.660 -0.001 0.000 0.323 301 W C 2.077 178.576 176.519 -0.034 0.000 1.233 301 W CA 2.706 60.115 57.345 0.106 0.000 1.267 301 W CB -1.042 28.514 29.460 0.159 0.000 1.160 301 W HN 0.091 nan 8.180 nan 0.000 0.474 302 V N 0.252 119.985 119.914 -0.301 0.000 2.490 302 V HA -0.116 4.003 4.120 -0.001 0.000 0.250 302 V C 2.097 178.040 176.094 -0.251 0.000 1.061 302 V CA 2.460 64.349 62.300 -0.686 0.000 1.064 302 V CB -1.709 29.520 31.823 -0.991 0.000 0.670 302 V HN 0.219 nan 8.190 nan 0.000 0.461 303 A N 0.584 123.328 122.820 -0.127 0.000 1.877 303 A HA -0.196 4.124 4.320 -0.001 0.000 0.216 303 A C 2.421 179.976 177.584 -0.049 0.000 1.186 303 A CA 2.231 54.216 52.037 -0.086 0.000 0.620 303 A CB -0.702 18.256 19.000 -0.071 0.000 0.822 303 A HN 0.623 nan 8.150 nan 0.000 0.443 304 K N -0.177 120.237 120.400 0.024 0.000 2.097 304 K HA -0.111 4.208 4.320 -0.001 0.000 0.206 304 K C 2.218 178.855 176.600 0.062 0.000 1.049 304 K CA 1.561 57.889 56.287 0.068 0.000 0.933 304 K CB -0.164 32.437 32.500 0.169 0.000 0.717 304 K HN 0.443 nan 8.250 nan 0.000 0.442 305 S N 1.046 116.780 115.700 0.056 0.000 2.368 305 S HA -0.131 4.339 4.470 -0.001 0.000 0.225 305 S C 1.761 176.388 174.600 0.046 0.000 1.030 305 S CA 1.003 59.243 58.200 0.067 0.000 0.999 305 S CB -0.227 63.033 63.200 0.099 0.000 0.844 305 S HN 0.139 nan 8.310 nan 0.000 0.459 306 L N 1.693 122.918 121.223 0.003 0.000 1.989 306 L HA -0.103 4.237 4.340 -0.001 0.000 0.211 306 L C 2.678 179.537 176.870 -0.018 0.000 1.071 306 L CA 1.621 56.444 54.840 -0.029 0.000 0.749 306 L CB -1.289 40.729 42.059 -0.069 0.000 0.890 306 L HN 0.389 nan 8.230 nan 0.000 0.431 307 V N -2.945 116.956 119.914 -0.021 0.000 2.427 307 V HA -0.214 3.906 4.120 -0.001 0.000 0.248 307 V C 2.574 178.680 176.094 0.019 0.000 1.051 307 V CA 1.629 63.921 62.300 -0.014 0.000 1.048 307 V CB -0.693 31.105 31.823 -0.041 0.000 0.666 307 V HN 0.266 nan 8.190 nan 0.000 0.456 308 K N 1.581 122.002 120.400 0.035 0.000 2.097 308 K HA 0.157 4.476 4.320 -0.001 0.000 0.206 308 K C 1.976 178.620 176.600 0.073 0.000 1.049 308 K CA 1.571 57.890 56.287 0.054 0.000 0.933 308 K CB -0.873 31.667 32.500 0.067 0.000 0.717 308 K HN 0.655 nan 8.250 nan 0.000 0.442 309 A N -0.714 122.162 122.820 0.094 0.000 2.276 309 A HA 0.289 4.609 4.320 -0.001 0.000 0.212 309 A C 1.332 179.038 177.584 0.204 0.000 1.230 309 A CA 0.749 52.891 52.037 0.176 0.000 0.844 309 A CB -0.788 18.357 19.000 0.242 0.000 0.860 309 A HN 0.410 nan 8.150 nan 0.000 0.486 310 G N -0.764 108.103 108.800 0.111 0.000 2.189 310 G HA2 -0.322 3.638 3.960 -0.001 0.000 0.267 310 G HA3 -0.322 3.638 3.960 -0.001 0.000 0.267 310 G C 0.814 175.757 174.900 0.072 0.000 0.975 310 G CA 0.651 45.809 45.100 0.096 0.000 0.644 310 G HN 0.540 nan 8.290 nan 0.000 0.537 311 L N -0.029 121.208 121.223 0.023 0.000 2.549 311 L HA 0.224 4.563 4.340 -0.001 0.000 0.229 311 L C 1.501 178.341 176.870 -0.050 0.000 1.158 311 L CA 0.872 55.670 54.840 -0.071 0.000 0.842 311 L CB -0.603 41.327 42.059 -0.214 0.000 0.952 311 L HN 0.897 nan 8.230 nan 0.000 0.452 312 C N -4.795 114.494 119.300 -0.019 0.000 3.068 312 C HA 0.235 4.695 4.460 -0.001 0.000 0.344 312 C C 0.765 175.753 174.990 -0.004 0.000 1.223 312 C CA -1.236 57.777 59.018 -0.010 0.000 1.153 312 C CB 1.460 29.186 27.740 -0.023 0.000 1.396 312 C HN 0.217 nan 8.230 nan 0.000 0.485 313 R N 0.061 120.567 120.500 0.009 0.000 2.290 313 R HA 0.321 4.660 4.340 -0.001 0.000 0.197 313 R C 0.569 176.850 176.300 -0.031 0.000 0.913 313 R CA 0.220 56.319 56.100 -0.001 0.000 1.040 313 R CB 0.405 30.715 30.300 0.017 0.000 0.992 313 R HN 0.713 nan 8.270 nan 0.000 0.500 314 R N 0.758 121.254 120.500 -0.008 0.000 2.572 314 R HA 0.217 4.557 4.340 -0.001 0.000 0.273 314 R C -1.857 174.486 176.300 0.071 0.000 1.168 314 R CA -0.358 55.717 56.100 -0.041 0.000 1.021 314 R CB 1.648 31.968 30.300 0.034 0.000 1.249 314 R HN -0.060 nan 8.270 nan 0.000 0.423 315 V N 2.220 122.081 119.914 -0.088 0.000 2.876 315 V HA 0.622 4.741 4.120 -0.001 0.000 0.312 315 V C -1.017 175.110 176.094 0.056 0.000 1.085 315 V CA -1.089 61.212 62.300 0.002 0.000 0.945 315 V CB 2.255 34.039 31.823 -0.065 0.000 1.017 315 V HN 0.601 nan 8.190 nan 0.000 0.428 316 L N 4.092 125.431 121.223 0.193 0.000 2.462 316 L HA 0.544 4.883 4.340 -0.001 0.000 0.255 316 L C -0.580 176.443 176.870 0.256 0.000 1.076 316 L CA -0.326 54.707 54.840 0.323 0.000 0.920 316 L CB 1.265 43.587 42.059 0.439 0.000 1.214 316 L HN 0.773 nan 8.230 nan 0.000 0.472 317 V N 5.592 125.584 119.914 0.131 0.000 2.530 317 V HA 0.330 4.449 4.120 -0.001 0.000 0.282 317 V C -0.166 175.998 176.094 0.117 0.000 1.048 317 V CA -0.101 62.221 62.300 0.036 0.000 0.997 317 V CB 1.623 33.410 31.823 -0.060 0.000 0.987 317 V HN 0.920 nan 8.190 nan 0.000 0.477 318 Q N 4.958 124.789 119.800 0.052 0.000 2.357 318 Q HA 0.554 4.894 4.340 -0.001 0.000 0.266 318 Q C -1.529 174.390 176.000 -0.136 0.000 1.021 318 Q CA -0.462 55.349 55.803 0.013 0.000 0.784 318 Q CB 1.976 30.831 28.738 0.195 0.000 1.243 318 Q HN 0.758 nan 8.270 nan 0.000 0.465 319 V N 3.805 123.607 119.914 -0.186 0.000 2.384 319 V HA 0.556 4.675 4.120 -0.001 0.000 0.287 319 V C -1.017 174.909 176.094 -0.280 0.000 1.020 319 V CA -0.115 62.043 62.300 -0.237 0.000 0.850 319 V CB 1.810 33.514 31.823 -0.198 0.000 0.987 319 V HN 0.820 nan 8.190 nan 0.000 0.436 320 S N 6.275 121.783 115.700 -0.321 0.000 2.509 320 S HA 0.766 5.235 4.470 -0.001 0.000 0.297 320 S C -1.266 173.121 174.600 -0.356 0.000 1.118 320 S CA -0.258 57.803 58.200 -0.233 0.000 1.074 320 S CB 1.374 64.487 63.200 -0.145 0.000 1.038 320 S HN 0.704 nan 8.310 nan 0.000 0.498 321 Y N 0.295 120.562 120.300 -0.054 0.000 2.562 321 Y HA 0.674 5.223 4.550 -0.001 0.000 0.343 321 Y C 0.089 175.972 175.900 -0.028 0.000 1.025 321 Y CA -1.001 57.078 58.100 -0.035 0.000 1.082 321 Y CB 1.656 40.096 38.460 -0.032 0.000 1.264 321 Y HN 0.735 nan 8.280 nan 0.000 0.478 322 A N 2.521 125.433 122.820 0.155 0.000 2.318 322 A HA 0.527 4.846 4.320 -0.001 0.000 0.317 322 A C -0.801 176.827 177.584 0.074 0.000 1.159 322 A CA -0.810 51.275 52.037 0.080 0.000 0.799 322 A CB 0.526 19.553 19.000 0.044 0.000 1.194 322 A HN 0.866 nan 8.150 nan 0.000 0.479 323 I N 2.932 123.529 120.570 0.044 0.000 2.828 323 I HA 0.257 4.427 4.170 -0.001 0.000 0.292 323 I C 1.288 177.419 176.117 0.023 0.000 1.206 323 I CA 2.310 63.625 61.300 0.024 0.000 1.420 323 I CB 0.325 38.331 38.000 0.010 0.000 1.368 323 I HN 1.259 nan 8.210 nan 0.000 0.556 324 G N 4.937 113.748 108.800 0.019 0.000 2.399 324 G HA2 -0.234 3.726 3.960 -0.001 0.000 0.216 324 G HA3 -0.234 3.726 3.960 -0.001 0.000 0.216 324 G C 0.156 175.075 174.900 0.031 0.000 1.096 324 G CA -0.029 45.083 45.100 0.019 0.000 0.650 324 G HN 0.623 nan 8.290 nan 0.000 0.512 325 V N 2.127 122.069 119.914 0.046 0.000 2.614 325 V HA 0.573 4.693 4.120 -0.001 0.000 0.291 325 V C 1.635 177.784 176.094 0.091 0.000 1.049 325 V CA 0.835 63.170 62.300 0.059 0.000 1.038 325 V CB 1.142 32.999 31.823 0.057 0.000 0.980 325 V HN 0.975 nan 8.190 nan 0.000 0.481 326 A N 3.436 126.306 122.820 0.085 0.000 1.861 326 A HA 0.077 4.396 4.320 -0.001 0.000 0.212 326 A C 1.204 178.883 177.584 0.158 0.000 1.199 326 A CA 0.405 52.507 52.037 0.108 0.000 0.613 326 A CB -0.276 18.771 19.000 0.079 0.000 0.846 326 A HN 0.805 nan 8.150 nan 0.000 0.446 327 E N 1.716 121.978 120.200 0.103 0.000 2.376 327 E HA 0.197 4.546 4.350 -0.001 0.000 0.266 327 E C -2.324 174.297 176.600 0.035 0.000 1.009 327 E CA -2.152 54.293 56.400 0.075 0.000 0.902 327 E CB 0.345 30.067 29.700 0.037 0.000 0.972 327 E HN 0.276 nan 8.360 nan 0.000 0.439 328 P HA -0.128 nan 4.420 nan 0.000 0.261 328 P C -0.387 176.780 177.300 -0.222 0.000 1.173 328 P CA 0.095 62.978 63.100 -0.362 0.000 0.760 328 P CB 0.520 31.935 31.700 -0.476 0.000 0.783 329 L N 3.339 124.430 121.223 -0.219 0.000 2.480 329 L HA 0.261 4.600 4.340 -0.001 0.000 0.243 329 L C 0.069 176.857 176.870 -0.138 0.000 1.315 329 L CA 0.405 55.172 54.840 -0.121 0.000 1.231 329 L CB -1.216 40.806 42.059 -0.061 0.000 1.444 329 L HN 0.643 nan 8.230 nan 0.000 0.409 330 S N 2.884 118.497 115.700 -0.146 0.000 2.753 330 S HA -0.129 4.340 4.470 -0.001 0.000 0.856 330 S C -0.693 173.803 174.600 -0.174 0.000 0.814 330 S CA 0.118 58.239 58.200 -0.132 0.000 1.543 330 S CB -0.984 62.161 63.200 -0.093 0.000 1.109 330 S HN 0.785 nan 8.310 nan 0.000 0.287 331 I N 4.263 124.731 120.570 -0.170 0.000 2.433 331 I HA 0.783 4.953 4.170 -0.001 0.000 0.292 331 I C -0.349 175.645 176.117 -0.206 0.000 1.001 331 I CA -0.376 60.809 61.300 -0.190 0.000 1.119 331 I CB 1.981 39.871 38.000 -0.183 0.000 1.289 331 I HN 0.625 nan 8.210 nan 0.000 0.438 332 S N 7.883 123.431 115.700 -0.252 0.000 2.500 332 S HA 0.616 5.085 4.470 -0.001 0.000 0.301 332 S C -0.577 173.681 174.600 -0.570 0.000 1.092 332 S CA -0.616 57.313 58.200 -0.451 0.000 1.030 332 S CB 1.557 64.442 63.200 -0.525 0.000 1.031 332 S HN 0.402 nan 8.310 nan 0.000 0.483 333 I N 3.105 123.297 120.570 -0.630 0.000 2.354 333 I HA 0.411 4.580 4.170 -0.001 0.000 0.292 333 I C -1.133 174.608 176.117 -0.628 0.000 0.989 333 I CA -0.649 60.372 61.300 -0.464 0.000 1.188 333 I CB 0.585 38.418 38.000 -0.279 0.000 1.342 333 I HN 0.515 nan 8.210 nan 0.000 0.457 334 F N 4.026 123.906 119.950 -0.117 0.000 2.443 334 F HA 0.337 4.864 4.527 -0.001 0.000 0.369 334 F C 0.782 176.362 175.800 -0.366 0.000 1.090 334 F CA -0.550 57.312 58.000 -0.231 0.000 1.129 334 F CB 1.187 40.044 39.000 -0.237 0.000 1.367 334 F HN 0.291 nan 8.300 nan 0.000 0.465 335 T N 1.307 115.786 114.554 -0.125 0.000 2.899 335 T HA 0.173 4.523 4.350 -0.001 0.000 0.284 335 T C -0.117 174.445 174.700 -0.230 0.000 1.004 335 T CA -0.092 61.943 62.100 -0.108 0.000 1.043 335 T CB 0.742 69.594 68.868 -0.028 0.000 1.013 335 T HN 0.292 nan 8.240 nan 0.000 0.518 336 Y N 0.583 120.937 120.300 0.090 0.000 2.833 336 Y HA 0.445 4.994 4.550 -0.001 0.000 0.339 336 Y C 1.517 177.457 175.900 0.066 0.000 1.032 336 Y CA -0.594 57.559 58.100 0.090 0.000 1.450 336 Y CB -0.147 38.375 38.460 0.103 0.000 1.296 336 Y HN 1.031 nan 8.280 nan 0.000 0.535 337 G N 0.268 109.143 108.800 0.124 0.000 2.147 337 G HA2 -0.362 3.598 3.960 -0.001 0.000 0.244 337 G HA3 -0.362 3.598 3.960 -0.001 0.000 0.244 337 G C 0.955 175.907 174.900 0.086 0.000 1.005 337 G CA 0.853 46.007 45.100 0.090 0.000 0.713 337 G HN 0.561 nan 8.290 nan 0.000 0.515 338 T N -2.272 112.339 114.554 0.094 0.000 3.069 338 T HA 0.525 4.874 4.350 -0.001 0.000 0.252 338 T C 1.168 175.892 174.700 0.040 0.000 1.053 338 T CA 1.093 63.237 62.100 0.074 0.000 0.964 338 T CB 0.253 69.177 68.868 0.093 0.000 1.005 338 T HN 1.486 nan 8.240 nan 0.000 0.532 339 S N 0.061 115.776 115.700 0.026 0.000 2.549 339 S HA 0.542 5.012 4.470 -0.001 0.000 0.297 339 S C 0.493 175.094 174.600 0.002 0.000 1.115 339 S CA -0.999 57.202 58.200 0.001 0.000 1.059 339 S CB 2.246 65.431 63.200 -0.025 0.000 1.046 339 S HN 0.254 nan 8.310 nan 0.000 0.506 340 K N 1.053 121.452 120.400 -0.001 0.000 2.284 340 K HA 0.161 4.480 4.320 -0.001 0.000 0.198 340 K C 1.823 178.418 176.600 -0.008 0.000 1.048 340 K CA 0.149 56.439 56.287 0.005 0.000 0.987 340 K CB -0.031 32.479 32.500 0.018 0.000 0.800 340 K HN 0.543 nan 8.250 nan 0.000 0.486 341 K N 0.487 120.870 120.400 -0.029 0.000 2.057 341 K HA -0.058 4.262 4.320 -0.001 0.000 0.207 341 K C -0.100 176.473 176.600 -0.045 0.000 1.049 341 K CA 0.979 57.238 56.287 -0.047 0.000 0.931 341 K CB 0.094 32.535 32.500 -0.099 0.000 0.714 341 K HN 0.027 nan 8.250 nan 0.000 0.440 342 T N 1.162 115.688 114.554 -0.046 0.000 0.660 342 T HA -0.107 4.242 4.350 -0.001 0.000 0.762 342 T C -1.360 173.303 174.700 -0.061 0.000 0.990 342 T CA -0.281 61.794 62.100 -0.041 0.000 4.021 342 T CB -0.430 68.422 68.868 -0.027 0.000 2.273 342 T HN 0.310 nan 8.240 nan 0.000 0.396 343 E N 2.939 123.098 120.200 -0.069 0.000 2.820 343 E HA 0.257 4.607 4.350 -0.001 0.000 0.251 343 E C 0.885 177.433 176.600 -0.087 0.000 0.944 343 E CA 0.883 57.224 56.400 -0.098 0.000 0.955 343 E CB 0.143 29.773 29.700 -0.117 0.000 0.904 343 E HN 0.594 nan 8.360 nan 0.000 0.513 344 R N 2.205 122.646 120.500 -0.099 0.000 3.280 344 R HA -0.133 4.207 4.340 -0.001 0.000 0.291 344 R C -0.283 175.978 176.300 -0.066 0.000 1.118 344 R CA 1.098 57.149 56.100 -0.081 0.000 0.764 344 R CB -1.848 28.412 30.300 -0.067 0.000 1.428 344 R HN 0.809 nan 8.270 nan 0.000 0.428 345 E N -1.640 118.513 120.200 -0.078 0.000 2.756 345 E HA 0.179 4.529 4.350 -0.001 0.000 0.218 345 E C 0.959 177.496 176.600 -0.104 0.000 1.042 345 E CA 0.284 56.639 56.400 -0.075 0.000 1.713 345 E CB 0.065 29.726 29.700 -0.066 0.000 2.443 345 E HN 0.213 nan 8.360 nan 0.000 1.080 346 L N 1.395 122.546 121.223 -0.120 0.000 2.240 346 L HA -0.034 4.305 4.340 -0.001 0.000 0.211 346 L C 2.431 179.227 176.870 -0.124 0.000 1.106 346 L CA 0.414 55.167 54.840 -0.146 0.000 0.793 346 L CB -0.017 41.955 42.059 -0.146 0.000 0.927 346 L HN 0.140 nan 8.230 nan 0.000 0.446 347 L N 0.173 121.327 121.223 -0.116 0.000 2.093 347 L HA -0.173 4.166 4.340 -0.001 0.000 0.208 347 L C 2.345 179.170 176.870 -0.074 0.000 1.085 347 L CA 1.711 56.487 54.840 -0.106 0.000 0.755 347 L CB -0.360 41.630 42.059 -0.116 0.000 0.904 347 L HN 0.118 nan 8.230 nan 0.000 0.435 348 E N -1.046 119.112 120.200 -0.070 0.000 2.208 348 E HA -0.119 4.231 4.350 -0.001 0.000 0.193 348 E C 2.078 178.648 176.600 -0.050 0.000 0.988 348 E CA 1.106 57.475 56.400 -0.051 0.000 0.828 348 E CB -0.164 29.509 29.700 -0.046 0.000 0.763 348 E HN 0.343 nan 8.360 nan 0.000 0.478 349 V N -0.402 119.466 119.914 -0.076 0.000 2.427 349 V HA -0.211 3.909 4.120 -0.001 0.000 0.248 349 V C 2.241 178.314 176.094 -0.035 0.000 1.051 349 V CA 1.491 63.736 62.300 -0.092 0.000 1.048 349 V CB -0.293 31.416 31.823 -0.191 0.000 0.666 349 V HN 0.173 nan 8.190 nan 0.000 0.456 350 V N 0.485 120.403 119.914 0.006 0.000 2.453 350 V HA -0.204 3.916 4.120 -0.001 0.000 0.247 350 V C 1.951 178.124 176.094 0.131 0.000 1.048 350 V CA 2.195 64.582 62.300 0.146 0.000 1.049 350 V CB -0.979 30.869 31.823 0.041 0.000 0.672 350 V HN 0.604 nan 8.190 nan 0.000 0.457 351 N N -0.307 118.412 118.700 0.032 0.000 2.459 351 N HA -0.069 4.670 4.740 -0.001 0.000 0.181 351 N C 1.598 177.112 175.510 0.007 0.000 1.046 351 N CA 0.610 53.672 53.050 0.020 0.000 0.904 351 N CB 0.014 38.495 38.487 -0.010 0.000 0.964 351 N HN 0.461 nan 8.380 nan 0.000 0.444 352 K N -0.386 120.004 120.400 -0.016 0.000 2.354 352 K HA 0.172 4.492 4.320 -0.001 0.000 0.194 352 K C 0.354 176.898 176.600 -0.092 0.000 1.038 352 K CA 0.307 56.571 56.287 -0.039 0.000 1.052 352 K CB 0.503 32.984 32.500 -0.033 0.000 0.861 352 K HN 0.168 nan 8.250 nan 0.000 0.535 353 N N -0.351 118.254 118.700 -0.158 0.000 2.332 353 N HA 0.110 4.850 4.740 -0.001 0.000 0.190 353 N C -0.419 174.693 175.510 -0.663 0.000 1.117 353 N CA 0.346 53.142 53.050 -0.424 0.000 0.883 353 N CB 0.558 38.700 38.487 -0.575 0.000 1.089 353 N HN -0.073 nan 8.380 nan 0.000 0.480 354 F N 0.308 120.202 119.950 -0.093 0.000 2.563 354 F HA 0.371 4.898 4.527 -0.001 0.000 0.316 354 F C -0.233 175.567 175.800 -0.000 0.000 1.076 354 F CA -1.293 56.662 58.000 -0.075 0.000 0.921 354 F CB 1.863 40.787 39.000 -0.126 0.000 1.209 354 F HN -0.285 nan 8.300 nan 0.000 0.462 355 D N 2.868 123.432 120.400 0.274 0.000 2.412 355 D HA 0.274 4.913 4.640 -0.001 0.000 0.276 355 D C 0.057 176.501 176.300 0.241 0.000 1.196 355 D CA -0.093 54.026 54.000 0.198 0.000 0.905 355 D CB 0.397 41.290 40.800 0.155 0.000 1.081 355 D HN 0.505 nan 8.370 nan 0.000 0.502 356 L N 2.004 123.356 121.223 0.215 0.000 2.762 356 L HA 0.134 4.474 4.340 -0.001 0.000 0.250 356 L C 1.130 178.169 176.870 0.282 0.000 1.160 356 L CA 0.258 55.239 54.840 0.236 0.000 0.951 356 L CB -0.470 41.678 42.059 0.148 0.000 1.148 356 L HN 0.031 nan 8.230 nan 0.000 0.424 357 R N 0.431 121.068 120.500 0.228 0.000 2.543 357 R HA 0.081 4.420 4.340 -0.001 0.000 0.277 357 R C -1.315 175.093 176.300 0.180 0.000 1.074 357 R CA -1.560 54.672 56.100 0.220 0.000 1.076 357 R CB 0.298 30.689 30.300 0.150 0.000 0.993 357 R HN -0.136 nan 8.270 nan 0.000 0.459 358 P HA -0.259 nan 4.420 nan 0.000 0.216 358 P C 1.236 178.582 177.300 0.076 0.000 1.167 358 P CA 1.839 64.955 63.100 0.028 0.000 0.914 358 P CB 0.059 31.726 31.700 -0.054 0.000 0.793 359 G N -0.864 107.985 108.800 0.082 0.000 2.440 359 G HA2 -0.244 3.715 3.960 -0.001 0.000 0.218 359 G HA3 -0.244 3.715 3.960 -0.001 0.000 0.218 359 G C 1.574 176.531 174.900 0.096 0.000 1.154 359 G CA 0.989 46.143 45.100 0.090 0.000 0.767 359 G HN 0.188 nan 8.290 nan 0.000 0.552 360 V N 1.107 121.089 119.914 0.113 0.000 2.427 360 V HA -0.109 4.011 4.120 -0.001 0.000 0.248 360 V C 2.746 178.932 176.094 0.153 0.000 1.051 360 V CA 1.224 63.602 62.300 0.131 0.000 1.048 360 V CB -0.379 31.536 31.823 0.153 0.000 0.666 360 V HN 0.391 nan 8.190 nan 0.000 0.456 361 I N 0.913 121.583 120.570 0.167 0.000 2.127 361 I HA -0.235 3.935 4.170 -0.001 0.000 0.241 361 I C 2.608 178.790 176.117 0.109 0.000 1.075 361 I CA 2.073 63.477 61.300 0.174 0.000 1.334 361 I CB -0.596 37.503 38.000 0.166 0.000 1.040 361 I HN 0.384 nan 8.210 nan 0.000 0.405 362 V N -0.323 119.648 119.914 0.096 0.000 2.490 362 V HA -0.251 3.868 4.120 -0.001 0.000 0.250 362 V C 2.559 178.652 176.094 -0.001 0.000 1.061 362 V CA 1.821 64.153 62.300 0.053 0.000 1.064 362 V CB -0.831 31.024 31.823 0.053 0.000 0.670 362 V HN 0.411 nan 8.190 nan 0.000 0.461 363 R N 0.125 120.640 120.500 0.025 0.000 2.062 363 R HA -0.122 4.217 4.340 -0.001 0.000 0.229 363 R C 2.080 178.392 176.300 0.021 0.000 1.128 363 R CA 2.035 58.143 56.100 0.014 0.000 0.960 363 R CB -0.486 29.837 30.300 0.038 0.000 0.855 363 R HN 0.564 nan 8.270 nan 0.000 0.432 364 D N 0.721 121.153 120.400 0.055 0.000 2.144 364 D HA -0.106 4.533 4.640 -0.001 0.000 0.200 364 D C 1.710 177.966 176.300 -0.074 0.000 0.978 364 D CA 1.021 55.053 54.000 0.053 0.000 0.833 364 D CB -0.002 40.910 40.800 0.188 0.000 0.961 364 D HN 0.268 nan 8.370 nan 0.000 0.470 365 L N -0.016 121.147 121.223 -0.101 0.000 2.592 365 L HA 0.061 4.401 4.340 -0.001 0.000 0.227 365 L C 0.039 176.893 176.870 -0.027 0.000 1.127 365 L CA -0.093 54.669 54.840 -0.129 0.000 0.884 365 L CB -0.007 42.023 42.059 -0.048 0.000 1.065 365 L HN -0.086 nan 8.230 nan 0.000 0.457 366 D N 0.789 121.169 120.400 -0.033 0.000 2.705 366 D HA -0.197 4.442 4.640 -0.001 0.000 0.240 366 D C 0.694 176.975 176.300 -0.031 0.000 1.137 366 D CA 0.525 54.498 54.000 -0.045 0.000 0.677 366 D CB -0.952 39.814 40.800 -0.057 0.000 1.049 366 D HN 0.240 nan 8.370 nan 0.000 0.427 367 L N -0.334 120.881 121.223 -0.012 0.000 2.650 367 L HA 0.018 4.358 4.340 -0.001 0.000 0.235 367 L C 2.076 178.910 176.870 -0.061 0.000 1.149 367 L CA 0.419 55.301 54.840 0.070 0.000 0.887 367 L CB -0.060 42.125 42.059 0.210 0.000 1.021 367 L HN 0.027 nan 8.230 nan 0.000 0.441 368 K N -0.038 120.222 120.400 -0.233 0.000 2.358 368 K HA 0.066 4.386 4.320 -0.001 0.000 0.197 368 K C 0.486 177.060 176.600 -0.045 0.000 1.025 368 K CA -0.099 56.027 56.287 -0.270 0.000 1.104 368 K CB 0.470 32.758 32.500 -0.353 0.000 0.855 368 K HN 0.003 nan 8.250 nan 0.000 0.531 369 K N 2.281 122.641 120.400 -0.067 0.000 2.218 369 K HA 0.095 4.414 4.320 -0.001 0.000 0.276 369 K C -2.402 174.136 176.600 -0.104 0.000 1.022 369 K CA -2.143 54.101 56.287 -0.071 0.000 0.946 369 K CB 0.797 33.240 32.500 -0.094 0.000 1.000 369 K HN -0.187 nan 8.250 nan 0.000 0.468 370 P HA 0.031 nan 4.420 nan 0.000 0.237 370 P C -0.133 177.120 177.300 -0.077 0.000 1.788 370 P CA 0.112 63.204 63.100 -0.012 0.000 1.061 370 P CB -0.199 31.523 31.700 0.037 0.000 1.967 371 I N -2.671 117.760 120.570 -0.231 0.000 4.154 371 I HA 0.095 4.265 4.170 -0.001 0.000 0.334 371 I C 0.753 176.813 176.117 -0.095 0.000 1.371 371 I CA -0.402 60.820 61.300 -0.129 0.000 1.110 371 I CB -0.914 37.031 38.000 -0.092 0.000 1.085 371 I HN -0.136 nan 8.210 nan 0.000 0.398 372 Y N 2.248 122.603 120.300 0.093 0.000 2.256 372 Y HA -0.179 4.370 4.550 -0.001 0.000 0.288 372 Y C 2.932 178.841 175.900 0.015 0.000 1.155 372 Y CA 2.064 60.198 58.100 0.057 0.000 1.203 372 Y CB -0.690 37.823 38.460 0.088 0.000 0.980 372 Y HN 0.367 nan 8.280 nan 0.000 0.530 373 Q N 1.289 121.176 119.800 0.145 0.000 2.079 373 Q HA -0.214 4.126 4.340 -0.001 0.000 0.200 373 Q C 1.979 178.008 176.000 0.048 0.000 0.974 373 Q CA 1.989 57.835 55.803 0.071 0.000 0.840 373 Q CB -0.100 28.645 28.738 0.012 0.000 0.898 373 Q HN 0.627 nan 8.270 nan 0.000 0.430 374 K N -1.191 119.254 120.400 0.076 0.000 2.442 374 K HA -0.032 4.287 4.320 -0.001 0.000 0.198 374 K C 1.579 178.286 176.600 0.179 0.000 1.042 374 K CA 1.423 57.794 56.287 0.140 0.000 0.958 374 K CB -0.037 32.561 32.500 0.164 0.000 0.766 374 K HN -0.038 nan 8.250 nan 0.000 0.474 375 T N 0.286 114.839 114.554 -0.002 0.000 3.054 375 T HA 0.190 4.540 4.350 -0.001 0.000 0.259 375 T C 1.567 175.963 174.700 -0.506 0.000 1.092 375 T CA 0.572 62.438 62.100 -0.390 0.000 1.121 375 T CB -0.038 68.488 68.868 -0.570 0.000 0.912 375 T HN 0.421 nan 8.240 nan 0.000 0.489 376 A N -0.341 122.386 122.820 -0.156 0.000 2.239 376 A HA 0.310 4.630 4.320 -0.001 0.000 0.209 376 A C 0.992 178.561 177.584 -0.025 0.000 1.171 376 A CA -0.015 52.008 52.037 -0.023 0.000 0.768 376 A CB -0.663 18.364 19.000 0.046 0.000 0.790 376 A HN 0.539 nan 8.150 nan 0.000 0.478 377 C N -3.465 115.785 119.300 -0.083 0.000 3.239 377 C HA 0.516 4.975 4.460 -0.001 0.000 0.329 377 C C -0.696 174.191 174.990 -0.172 0.000 1.252 377 C CA -0.436 58.457 59.018 -0.209 0.000 1.323 377 C CB -0.003 27.502 27.740 -0.390 0.000 1.663 377 C HN 0.866 nan 8.230 nan 0.000 0.487 378 Y N 1.920 122.182 120.300 -0.063 0.000 4.729 378 Y HA -0.059 4.490 4.550 -0.001 0.000 0.239 378 Y C 0.803 176.228 175.900 -0.793 0.000 1.043 378 Y CA 2.229 60.167 58.100 -0.269 0.000 2.045 378 Y CB -1.722 36.673 38.460 -0.109 0.000 1.599 378 Y HN 2.259 nan 8.280 nan 0.000 0.655 379 G N -1.219 107.353 108.800 -0.380 0.000 2.785 379 G HA2 -0.101 3.859 3.960 -0.001 0.000 0.686 379 G HA3 -0.101 3.859 3.960 -0.001 0.000 0.686 379 G C -0.021 174.871 174.900 -0.014 0.000 1.155 379 G CA -0.144 44.831 45.100 -0.209 0.000 0.760 379 G HN 0.400 nan 8.290 nan 0.000 0.624 380 H N 0.426 119.365 119.070 -0.218 0.000 2.482 380 H HA 0.313 4.869 4.556 -0.001 0.000 0.286 380 H C 1.011 176.223 175.328 -0.192 0.000 1.017 380 H CA 1.361 57.177 56.048 -0.387 0.000 1.322 380 H CB 0.126 29.446 29.762 -0.737 0.000 1.426 380 H HN 0.417 nan 8.280 nan 0.000 0.546 381 F N -0.881 119.279 119.950 0.349 0.000 2.480 381 F HA 0.551 5.077 4.527 -0.001 0.000 0.329 381 F C 1.319 177.314 175.800 0.325 0.000 1.091 381 F CA -0.319 57.896 58.000 0.357 0.000 0.972 381 F CB 1.916 41.061 39.000 0.242 0.000 1.150 381 F HN 0.207 nan 8.300 nan 0.000 0.467 382 G N 1.892 110.991 108.800 0.498 0.000 2.799 382 G HA2 -0.182 3.777 3.960 -0.001 0.000 0.200 382 G HA3 -0.182 3.777 3.960 -0.001 0.000 0.200 382 G C 0.244 175.267 174.900 0.205 0.000 1.206 382 G CA -0.900 44.398 45.100 0.330 0.000 0.827 382 G HN 0.519 nan 8.290 nan 0.000 0.511 383 R N 2.006 122.616 120.500 0.183 0.000 2.421 383 R HA 0.392 4.732 4.340 -0.001 0.000 0.305 383 R C 1.900 178.112 176.300 -0.147 0.000 1.039 383 R CA 0.509 56.594 56.100 -0.025 0.000 1.003 383 R CB 0.885 31.095 30.300 -0.150 0.000 0.959 383 R HN 0.539 nan 8.270 nan 0.000 0.427 384 S N 2.171 117.775 115.700 -0.158 0.000 2.469 384 S HA -0.186 4.283 4.470 -0.001 0.000 0.238 384 S C 1.356 175.768 174.600 -0.314 0.000 0.998 384 S CA 1.168 59.264 58.200 -0.174 0.000 0.957 384 S CB -0.167 62.971 63.200 -0.105 0.000 0.764 384 S HN 0.799 nan 8.310 nan 0.000 0.514 385 E N 0.026 119.925 120.200 -0.501 0.000 2.472 385 E HA -0.003 4.347 4.350 -0.001 0.000 0.200 385 E C -0.614 175.566 176.600 -0.700 0.000 1.046 385 E CA 0.079 56.129 56.400 -0.584 0.000 0.871 385 E CB -0.326 28.991 29.700 -0.639 0.000 0.806 385 E HN 0.557 nan 8.360 nan 0.000 0.533 386 F N 0.771 120.384 119.950 -0.562 0.000 2.404 386 F HA 0.321 4.848 4.527 -0.001 0.000 0.339 386 F C -1.511 173.679 175.800 -1.018 0.000 1.105 386 F CA -3.253 54.118 58.000 -1.048 0.000 1.087 386 F CB 1.196 39.157 39.000 -1.731 0.000 1.143 386 F HN -0.244 nan 8.300 nan 0.000 0.491 387 P HA -0.221 nan 4.420 nan 0.000 0.216 387 P C 1.279 178.331 177.300 -0.414 0.000 1.157 387 P CA 2.241 65.091 63.100 -0.416 0.000 0.880 387 P CB -0.155 31.400 31.700 -0.241 0.000 0.791 388 W N -0.271 120.870 121.300 -0.265 0.000 2.611 388 W HA 0.023 4.683 4.660 -0.001 0.000 0.251 388 W C 1.114 177.671 176.519 0.063 0.000 1.265 388 W CA 0.506 57.686 57.345 -0.275 0.000 1.295 388 W CB -1.245 28.149 29.460 -0.110 0.000 1.129 388 W HN -0.075 nan 8.180 nan 0.000 0.630 389 E N 0.864 120.971 120.200 -0.156 0.000 2.479 389 E HA 0.073 4.422 4.350 -0.001 0.000 0.193 389 E C -0.019 176.641 176.600 0.100 0.000 1.049 389 E CA 0.133 56.563 56.400 0.050 0.000 0.870 389 E CB 0.358 30.033 29.700 -0.042 0.000 0.944 389 E HN 0.137 nan 8.360 nan 0.000 0.492 390 V N 3.894 123.873 119.914 0.108 0.000 2.348 390 V HA 0.180 4.300 4.120 -0.001 0.000 0.270 390 V C -2.271 174.060 176.094 0.394 0.000 1.037 390 V CA -1.847 60.552 62.300 0.164 0.000 0.872 390 V CB 0.858 32.734 31.823 0.088 0.000 1.002 390 V HN -0.066 nan 8.190 nan 0.000 0.464 391 P HA 0.118 nan 4.420 nan 0.000 0.268 391 P C -0.268 177.183 177.300 0.252 0.000 1.204 391 P CA -0.091 63.171 63.100 0.270 0.000 0.768 391 P CB 0.604 32.397 31.700 0.156 0.000 0.842 392 K N 2.585 123.078 120.400 0.155 0.000 2.126 392 K HA 0.107 4.426 4.320 -0.001 0.000 0.257 392 K C 1.063 177.656 176.600 -0.012 0.000 1.007 392 K CA -0.361 55.949 56.287 0.038 0.000 0.928 392 K CB 0.576 32.885 32.500 -0.319 0.000 1.013 392 K HN 0.133 nan 8.250 nan 0.000 0.473 393 K N 1.746 122.126 120.400 -0.032 0.000 2.001 393 K HA -0.059 4.260 4.320 -0.001 0.000 0.214 393 K C -0.195 176.404 176.600 -0.002 0.000 1.050 393 K CA 1.231 57.508 56.287 -0.017 0.000 0.934 393 K CB -0.492 31.991 32.500 -0.029 0.000 0.718 393 K HN 0.543 nan 8.250 nan 0.000 0.443 394 L N 0.333 121.515 121.223 -0.069 0.000 2.706 394 L HA -0.158 4.181 4.340 -0.001 0.000 0.666 394 L C 0.135 177.115 176.870 0.183 0.000 1.021 394 L CA -0.522 54.325 54.840 0.012 0.000 1.360 394 L CB -1.304 40.818 42.059 0.104 0.000 1.957 394 L HN -0.011 nan 8.230 nan 0.000 0.920 395 V N 2.465 122.433 119.914 0.089 0.000 3.510 395 V HA 0.000 4.120 4.120 -0.001 0.000 0.270 395 V C 1.005 177.258 176.094 0.266 0.000 1.201 395 V CA 0.979 63.336 62.300 0.095 0.000 1.166 395 V CB -0.925 30.904 31.823 0.010 0.000 0.825 395 V HN 0.621 nan 8.190 nan 0.000 0.484 396 F N 0.000 119.912 119.950 -0.064 0.000 2.286 396 F HA 0.000 4.527 4.527 -0.001 0.000 0.279 396 F CA 0.000 57.973 58.000 -0.045 0.000 1.383 396 F CB 0.000 38.979 39.000 -0.034 0.000 1.145 396 F HN 0.000 nan 8.300 nan 0.000 0.574