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 1rxx_1_B DATA FIRST_RESID 6 DATA SEQUENCE TKLGVHSEAG KLRKVXVCSP GLAHQRLTPS NCDELLFDDV IWVNQAKRDH DATA SEQUENCE FDFVTKXRER GIDVLEXHNL LTETIQNPEA LKWILDRKIT ADSVGLGLTS DATA SEQUENCE ELRSWLESLE PRKLAEYLIG GVAADDLPAS EGANILKXYR EYLGHXXFLL DATA SEQUENCE PPLPNTQFTR DTTCWIYGGV TLNPXYWPAR RQETLLTTAI YKFHPEFANA DATA SEQUENCE EFEIWYGDPD KDHGSSTLEG GDVXPIGNGV VLIGXGERSS RQAIGQVAQS DATA SEQUENCE LFAKGAAERV IVAGLPKXXA AXHLDTVFSF CDRDLVTVFP EVVKEIVPFS DATA SEQUENCE LRPDPSSPYG XNIRREEKTF LEVVAESLGL KKLRVVETGG NXXXXXREQW DATA SEQUENCE DDGNNVVCLE PGVVVGYDRN TYTNTLLRKA GVEVITISAS ELGRGRGGGH DATA SEQUENCE CXTCPIVRDP IDY 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 6 T HA 0.000 nan 4.350 nan 0.000 0.228 6 T C 0.000 174.696 174.700 -0.007 0.000 1.109 6 T CA 0.000 62.094 62.100 -0.010 0.000 1.349 6 T CB 0.000 68.867 68.868 -0.002 0.000 0.612 7 K N 1.018 121.433 120.400 0.025 0.000 2.485 7 K HA 0.305 4.626 4.320 0.001 0.000 0.277 7 K C 0.366 176.992 176.600 0.042 0.000 0.990 7 K CA -0.392 55.927 56.287 0.052 0.000 0.994 7 K CB 0.176 32.736 32.500 0.100 0.000 0.906 7 K HN 0.388 nan 8.250 nan 0.000 0.488 8 L N 1.789 123.011 121.223 -0.003 0.000 2.514 8 L HA 0.107 4.447 4.340 0.001 0.000 0.280 8 L C 0.843 177.708 176.870 -0.008 0.000 1.223 8 L CA 0.401 55.148 54.840 -0.155 0.000 0.864 8 L CB -0.055 41.823 42.059 -0.303 0.000 1.118 8 L HN 0.914 nan 8.230 nan 0.000 0.494 9 G N 2.020 110.763 108.800 -0.094 0.000 2.351 9 G HA2 0.275 4.236 3.960 0.001 0.000 0.296 9 G HA3 0.275 4.236 3.960 0.001 0.000 0.296 9 G C -1.785 172.990 174.900 -0.209 0.000 1.685 9 G CA -0.796 44.311 45.100 0.011 0.000 0.936 9 G HN 0.313 nan 8.290 nan 0.000 0.714 10 V N 3.456 123.189 119.914 -0.302 0.000 2.334 10 V HA 0.424 4.545 4.120 0.001 0.000 0.281 10 V C 0.376 176.170 176.094 -0.499 0.000 1.016 10 V CA -0.706 61.421 62.300 -0.289 0.000 0.832 10 V CB 1.240 33.013 31.823 -0.084 0.000 0.999 10 V HN 0.859 nan 8.190 nan 0.000 0.439 11 H N 2.573 121.694 119.070 0.085 0.000 2.586 11 H HA 0.320 4.877 4.556 0.001 0.000 0.273 11 H C 0.743 176.139 175.328 0.114 0.000 0.997 11 H CA 0.624 56.786 56.048 0.191 0.000 1.177 11 H CB 0.952 30.848 29.762 0.224 0.000 1.471 11 H HN 0.720 nan 8.280 nan 0.000 0.538 12 S N -0.865 114.849 115.700 0.024 0.000 2.669 12 S HA 0.177 4.648 4.470 0.001 0.000 0.266 12 S C 0.191 174.729 174.600 -0.104 0.000 1.149 12 S CA -0.844 57.325 58.200 -0.052 0.000 0.842 12 S CB 2.214 65.398 63.200 -0.028 0.000 1.160 12 S HN -0.033 nan 8.310 nan 0.000 0.487 13 E N -0.028 120.053 120.200 -0.199 0.000 2.364 13 E HA 0.320 4.671 4.350 0.001 0.000 0.196 13 E C 1.391 177.954 176.600 -0.061 0.000 0.990 13 E CA 0.961 57.283 56.400 -0.130 0.000 0.886 13 E CB 0.631 30.175 29.700 -0.261 0.000 0.866 13 E HN 0.709 nan 8.360 nan 0.000 0.493 14 A N 0.750 123.513 122.820 -0.096 0.000 2.419 14 A HA 0.382 4.702 4.320 0.001 0.000 0.233 14 A C 1.270 178.847 177.584 -0.011 0.000 1.217 14 A CA 0.386 52.407 52.037 -0.026 0.000 0.944 14 A CB 0.195 19.188 19.000 -0.013 0.000 1.025 14 A HN 0.129 nan 8.150 nan 0.000 0.524 15 G N 0.460 109.254 108.800 -0.010 0.000 2.699 15 G HA2 0.349 4.310 3.960 0.001 0.000 0.246 15 G HA3 0.349 4.310 3.960 0.001 0.000 0.246 15 G C -0.229 174.677 174.900 0.010 0.000 1.219 15 G CA -0.533 44.573 45.100 0.010 0.000 0.866 15 G HN 0.200 nan 8.290 nan 0.000 0.572 16 K N -0.057 120.349 120.400 0.010 0.000 2.472 16 K HA 0.020 4.341 4.320 0.001 0.000 0.280 16 K C -0.153 176.445 176.600 -0.003 0.000 1.028 16 K CA -0.309 55.978 56.287 0.001 0.000 1.045 16 K CB 1.149 33.648 32.500 -0.002 0.000 0.902 16 K HN 0.230 nan 8.250 nan 0.000 0.478 17 L N 3.897 125.112 121.223 -0.014 0.000 2.281 17 L HA 0.152 4.493 4.340 0.001 0.000 0.285 17 L C 0.894 177.739 176.870 -0.042 0.000 1.074 17 L CA 0.345 55.169 54.840 -0.027 0.000 0.817 17 L CB 0.764 42.806 42.059 -0.029 0.000 1.168 17 L HN 0.460 nan 8.230 nan 0.000 0.434 18 R N 2.584 123.053 120.500 -0.051 0.000 2.221 18 R HA 0.338 4.679 4.340 0.001 0.000 0.195 18 R C -0.283 175.966 176.300 -0.086 0.000 0.956 18 R CA 0.390 56.453 56.100 -0.062 0.000 1.064 18 R CB 0.324 30.591 30.300 -0.055 0.000 1.049 18 R HN 0.496 nan 8.270 nan 0.000 0.534 19 K N 0.597 120.933 120.400 -0.107 0.000 2.535 19 K HA 0.420 4.741 4.320 0.001 0.000 0.251 19 K C -1.383 175.141 176.600 -0.127 0.000 0.942 19 K CA -0.606 55.604 56.287 -0.128 0.000 0.798 19 K CB 1.883 34.278 32.500 -0.174 0.000 1.267 19 K HN -0.070 nan 8.250 nan 0.000 0.434 23 C N 1.564 120.976 119.300 0.188 0.000 2.607 23 C HA 0.820 5.281 4.460 0.001 0.000 0.350 23 C C 0.205 175.069 174.990 -0.211 0.000 1.101 23 C CA 0.600 59.651 59.018 0.055 0.000 1.282 23 C CB 0.594 28.336 27.740 0.003 0.000 1.825 23 C HN 1.819 nan 8.230 nan 0.000 0.460 24 S N 5.434 120.993 115.700 -0.236 0.000 2.592 24 S HA 0.608 5.079 4.470 0.001 0.000 0.271 24 S C -2.470 171.932 174.600 -0.331 0.000 1.326 24 S CA -0.502 57.331 58.200 -0.611 0.000 1.024 24 S CB 0.772 63.812 63.200 -0.267 0.000 0.921 24 S HN 0.713 nan 8.310 nan 0.000 0.527 25 P HA 0.407 nan 4.420 nan 0.000 0.269 25 P C 0.195 177.361 177.300 -0.223 0.000 1.215 25 P CA 0.073 62.852 63.100 -0.535 0.000 0.780 25 P CB 0.826 32.143 31.700 -0.639 0.000 0.898 26 G N 0.326 109.132 108.800 0.011 0.000 2.696 26 G HA2 0.112 4.073 3.960 0.001 0.000 0.151 26 G HA3 0.112 4.073 3.960 0.001 0.000 0.151 26 G C 0.121 175.042 174.900 0.036 0.000 1.197 26 G CA -0.328 44.755 45.100 -0.029 0.000 1.053 26 G HN 0.463 nan 8.290 nan 0.000 0.546 27 L N 1.367 122.579 121.223 -0.019 0.000 2.079 27 L HA 0.133 4.473 4.340 0.001 0.000 0.210 27 L C 3.089 179.909 176.870 -0.084 0.000 1.081 27 L CA 3.233 58.039 54.840 -0.057 0.000 0.752 27 L CB -0.856 41.139 42.059 -0.106 0.000 0.896 27 L HN 0.690 nan 8.230 nan 0.000 0.433 28 A N -1.044 121.705 122.820 -0.118 0.000 1.892 28 A HA -0.283 4.038 4.320 0.001 0.000 0.218 28 A C 2.180 179.523 177.584 -0.401 0.000 1.188 28 A CA 2.069 53.918 52.037 -0.314 0.000 0.631 28 A CB -1.083 17.649 19.000 -0.446 0.000 0.822 28 A HN 0.737 nan 8.150 nan 0.000 0.447 29 H N -0.843 118.089 119.070 -0.231 0.000 2.462 29 H HA -0.049 4.508 4.556 0.002 0.000 0.292 29 H C 2.045 177.306 175.328 -0.111 0.000 1.049 29 H CA 1.356 57.266 56.048 -0.229 0.000 1.334 29 H CB -0.103 29.527 29.762 -0.220 0.000 1.404 29 H HN 0.686 nan 8.280 nan 0.000 0.544 30 Q N 0.814 120.624 119.800 0.017 0.000 2.224 30 Q HA -0.059 4.282 4.340 0.001 0.000 0.203 30 Q C 1.813 177.821 176.000 0.014 0.000 0.970 30 Q CA 0.700 56.517 55.803 0.024 0.000 0.865 30 Q CB 0.084 28.828 28.738 0.010 0.000 0.922 30 Q HN 0.406 nan 8.270 nan 0.000 0.445 31 R N 0.048 120.519 120.500 -0.047 0.000 2.313 31 R HA 0.135 4.476 4.340 0.001 0.000 0.199 31 R C 0.097 176.423 176.300 0.044 0.000 0.958 31 R CA -0.034 56.055 56.100 -0.019 0.000 1.047 31 R CB 0.070 30.221 30.300 -0.248 0.000 0.955 31 R HN 0.163 nan 8.270 nan 0.000 0.481 32 L N 1.741 122.968 121.223 0.007 0.000 2.380 32 L HA 0.129 4.470 4.340 0.001 0.000 0.273 32 L C 0.610 177.535 176.870 0.090 0.000 1.138 32 L CA 0.138 55.005 54.840 0.045 0.000 0.832 32 L CB 0.979 43.056 42.059 0.031 0.000 1.124 32 L HN 0.110 nan 8.230 nan 0.000 0.454 33 T N -0.776 113.839 114.554 0.102 0.000 2.903 33 T HA 0.388 4.738 4.350 0.001 0.000 0.299 33 T C -2.303 172.445 174.700 0.080 0.000 1.093 33 T CA -1.877 60.275 62.100 0.085 0.000 1.002 33 T CB 2.175 71.089 68.868 0.077 0.000 1.127 33 T HN 0.181 nan 8.240 nan 0.000 0.488 34 P HA -0.123 nan 4.420 nan 0.000 0.218 34 P C 1.613 178.942 177.300 0.049 0.000 1.146 34 P CA 1.305 64.440 63.100 0.057 0.000 0.813 34 P CB 0.122 31.847 31.700 0.042 0.000 0.778 35 S N -0.479 115.247 115.700 0.043 0.000 2.478 35 S HA -0.046 4.424 4.470 0.001 0.000 0.222 35 S C 1.531 176.154 174.600 0.037 0.000 1.008 35 S CA 0.794 59.013 58.200 0.032 0.000 0.928 35 S CB -0.918 62.295 63.200 0.021 0.000 0.781 35 S HN 0.127 nan 8.310 nan 0.000 0.518 36 N N -0.081 118.655 118.700 0.061 0.000 2.205 36 N HA 0.161 4.901 4.740 0.001 0.000 0.201 36 N C 1.370 176.930 175.510 0.083 0.000 1.128 36 N CA 0.188 53.284 53.050 0.076 0.000 0.867 36 N CB -1.338 37.225 38.487 0.126 0.000 0.996 36 N HN 0.307 nan 8.380 nan 0.000 0.503 37 C N 1.034 120.386 119.300 0.087 0.000 2.393 37 C HA -0.118 4.343 4.460 0.001 0.000 0.276 37 C C 1.975 177.015 174.990 0.084 0.000 1.215 37 C CA 1.324 60.411 59.018 0.115 0.000 1.743 37 C CB -0.708 27.108 27.740 0.125 0.000 2.044 37 C HN 0.471 nan 8.230 nan 0.000 0.464 38 D N 0.307 120.730 120.400 0.037 0.000 2.117 38 D HA -0.129 4.511 4.640 0.001 0.000 0.197 38 D C 2.030 178.292 176.300 -0.063 0.000 0.987 38 D CA 1.580 55.573 54.000 -0.011 0.000 0.829 38 D CB -0.671 40.116 40.800 -0.022 0.000 0.961 38 D HN 0.797 nan 8.370 nan 0.000 0.460 39 E N -0.057 120.118 120.200 -0.042 0.000 2.358 39 E HA -0.085 4.266 4.350 0.001 0.000 0.195 39 E C 1.279 177.849 176.600 -0.051 0.000 1.010 39 E CA 0.366 56.722 56.400 -0.073 0.000 0.856 39 E CB -0.003 29.677 29.700 -0.034 0.000 0.795 39 E HN 0.071 nan 8.360 nan 0.000 0.504 40 L N 0.932 122.158 121.223 0.005 0.000 2.628 40 L HA 0.284 4.625 4.340 0.001 0.000 0.229 40 L C 0.316 177.218 176.870 0.052 0.000 1.137 40 L CA 0.090 54.944 54.840 0.023 0.000 0.909 40 L CB -0.573 41.507 42.059 0.034 0.000 1.137 40 L HN 0.254 nan 8.230 nan 0.000 0.470 41 L N -1.293 119.932 121.223 0.003 0.000 3.678 41 L HA -0.287 4.053 4.340 0.001 0.000 0.425 41 L C -0.254 176.736 176.870 0.200 0.000 1.240 41 L CA 0.445 55.291 54.840 0.011 0.000 0.876 41 L CB -1.880 40.145 42.059 -0.055 0.000 1.766 41 L HN 0.107 nan 8.230 nan 0.000 0.917 42 F N -0.492 119.476 119.950 0.030 0.000 2.551 42 F HA 0.352 4.880 4.527 0.001 0.000 0.316 42 F C 1.371 177.219 175.800 0.080 0.000 1.089 42 F CA -0.700 57.354 58.000 0.090 0.000 0.915 42 F CB 1.251 40.295 39.000 0.074 0.000 1.186 42 F HN -0.108 nan 8.300 nan 0.000 0.456 43 D N 1.489 121.745 120.400 -0.241 0.000 2.084 43 D HA -0.104 4.537 4.640 0.001 0.000 0.194 43 D C 0.085 176.396 176.300 0.019 0.000 0.990 43 D CA 1.693 55.627 54.000 -0.110 0.000 0.826 43 D CB 0.218 40.913 40.800 -0.176 0.000 0.971 43 D HN 0.459 nan 8.370 nan 0.000 0.453 44 D N -1.466 118.989 120.400 0.090 0.000 2.677 44 D HA 0.204 4.844 4.640 0.001 0.000 0.298 44 D C -1.086 175.391 176.300 0.295 0.000 1.250 44 D CA -0.600 53.499 54.000 0.165 0.000 0.888 44 D CB 2.277 43.135 40.800 0.097 0.000 1.397 44 D HN -0.314 nan 8.370 nan 0.000 0.461 45 V N 1.746 121.787 119.914 0.211 0.000 2.607 45 V HA 0.414 4.535 4.120 0.001 0.000 0.289 45 V C 0.483 176.708 176.094 0.219 0.000 1.053 45 V CA -0.262 62.165 62.300 0.212 0.000 0.996 45 V CB 0.991 32.897 31.823 0.138 0.000 0.995 45 V HN 0.369 nan 8.190 nan 0.000 0.476 46 I N 0.107 120.824 120.570 0.245 0.000 2.892 46 I HA 0.534 4.705 4.170 0.001 0.000 0.306 46 I C -0.960 175.319 176.117 0.271 0.000 1.078 46 I CA -0.956 60.489 61.300 0.242 0.000 1.032 46 I CB 1.914 40.063 38.000 0.247 0.000 1.229 46 I HN 0.649 nan 8.210 nan 0.000 0.435 47 W N 5.265 126.594 121.300 0.049 0.000 2.510 47 W HA 0.369 5.029 4.660 0.001 0.000 0.388 47 W C 0.547 177.075 176.519 0.014 0.000 1.092 47 W CA -0.965 56.397 57.345 0.029 0.000 1.562 47 W CB -0.110 29.363 29.460 0.023 0.000 1.603 47 W HN 0.492 nan 8.180 nan 0.000 0.396 48 V N 4.988 125.046 119.914 0.240 0.000 2.250 48 V HA -0.448 3.673 4.120 0.001 0.000 0.250 48 V C 2.308 178.332 176.094 -0.115 0.000 1.060 48 V CA 2.499 64.822 62.300 0.038 0.000 1.030 48 V CB -0.629 31.235 31.823 0.069 0.000 0.643 48 V HN 0.496 nan 8.190 nan 0.000 0.445 49 N N -0.257 118.359 118.700 -0.139 0.000 2.149 49 N HA -0.204 4.537 4.740 0.001 0.000 0.188 49 N C 1.891 177.115 175.510 -0.476 0.000 1.019 49 N CA 1.653 54.551 53.050 -0.253 0.000 0.857 49 N CB -0.423 37.996 38.487 -0.114 0.000 0.997 49 N HN 0.588 nan 8.380 nan 0.000 0.426 50 Q N 0.941 120.171 119.800 -0.949 0.000 2.079 50 Q HA 0.118 4.459 4.340 0.001 0.000 0.200 50 Q C 1.854 177.633 176.000 -0.369 0.000 0.974 50 Q CA 1.618 56.912 55.803 -0.849 0.000 0.840 50 Q CB -0.518 27.425 28.738 -1.324 0.000 0.898 50 Q HN 0.311 nan 8.270 nan 0.000 0.430 51 A N 0.790 123.451 122.820 -0.266 0.000 1.908 51 A HA -0.241 4.080 4.320 0.001 0.000 0.218 51 A C 2.013 179.552 177.584 -0.076 0.000 1.181 51 A CA 1.852 53.816 52.037 -0.123 0.000 0.627 51 A CB -0.516 18.415 19.000 -0.115 0.000 0.818 51 A HN 0.405 nan 8.150 nan 0.000 0.445 52 K N -0.716 119.613 120.400 -0.118 0.000 2.057 52 K HA -0.132 4.189 4.320 0.001 0.000 0.207 52 K C 2.292 178.917 176.600 0.042 0.000 1.049 52 K CA 1.499 57.755 56.287 -0.052 0.000 0.931 52 K CB -0.215 32.217 32.500 -0.113 0.000 0.714 52 K HN 0.426 nan 8.250 nan 0.000 0.440 53 R N 0.803 121.286 120.500 -0.028 0.000 2.096 53 R HA -0.112 4.228 4.340 0.001 0.000 0.235 53 R C 1.759 178.129 176.300 0.117 0.000 1.127 53 R CA 1.370 57.505 56.100 0.058 0.000 0.968 53 R CB -0.161 30.114 30.300 -0.041 0.000 0.861 53 R HN 0.233 nan 8.270 nan 0.000 0.440 54 D N -0.558 119.874 120.400 0.054 0.000 2.149 54 D HA -0.141 4.500 4.640 0.001 0.000 0.201 54 D C 1.735 178.128 176.300 0.155 0.000 0.972 54 D CA 1.251 55.295 54.000 0.072 0.000 0.835 54 D CB -0.225 40.589 40.800 0.024 0.000 0.966 54 D HN 0.336 nan 8.370 nan 0.000 0.476 55 H N -0.311 118.830 119.070 0.119 0.000 2.389 55 H HA -0.053 4.504 4.556 0.001 0.000 0.299 55 H C 1.898 177.381 175.328 0.258 0.000 1.081 55 H CA 1.184 57.357 56.048 0.208 0.000 1.345 55 H CB -0.370 29.473 29.762 0.135 0.000 1.393 55 H HN 0.106 nan 8.280 nan 0.000 0.520 56 F N 0.553 120.579 119.950 0.126 0.000 2.134 56 F HA -0.202 4.326 4.527 0.001 0.000 0.299 56 F C 2.166 177.969 175.800 0.005 0.000 1.097 56 F CA 1.724 59.752 58.000 0.047 0.000 1.264 56 F CB -0.089 38.927 39.000 0.027 0.000 1.001 56 F HN 0.320 nan 8.300 nan 0.000 0.479 57 D N -0.359 119.948 120.400 -0.154 0.000 2.178 57 D HA -0.265 4.376 4.640 0.001 0.000 0.201 57 D C 2.008 178.239 176.300 -0.115 0.000 0.980 57 D CA 1.239 55.108 54.000 -0.217 0.000 0.842 57 D CB -0.392 40.378 40.800 -0.050 0.000 0.948 57 D HN 0.335 nan 8.370 nan 0.000 0.472 58 F N 0.460 120.285 119.950 -0.209 0.000 2.128 58 F HA -0.035 4.493 4.527 0.001 0.000 0.295 58 F C 1.989 177.649 175.800 -0.233 0.000 1.100 58 F CA 0.851 58.732 58.000 -0.199 0.000 1.260 58 F CB -0.728 38.140 39.000 -0.219 0.000 1.009 58 F HN -0.097 nan 8.300 nan 0.000 0.476 59 V N 0.210 119.853 119.914 -0.451 0.000 2.343 59 V HA -0.314 3.807 4.120 0.001 0.000 0.247 59 V C 2.350 178.216 176.094 -0.380 0.000 1.051 59 V CA 2.477 64.490 62.300 -0.478 0.000 1.036 59 V CB -1.147 30.555 31.823 -0.201 0.000 0.654 59 V HN 0.438 nan 8.190 nan 0.000 0.451 60 T N -0.880 113.412 114.554 -0.438 0.000 2.821 60 T HA -0.091 4.260 4.350 0.001 0.000 0.267 60 T C 1.073 175.616 174.700 -0.262 0.000 1.046 60 T CA 0.867 62.724 62.100 -0.405 0.000 1.139 60 T CB -0.071 68.421 68.868 -0.626 0.000 0.871 60 T HN 0.456 nan 8.240 nan 0.000 0.454 64 E N 1.322 121.463 120.200 -0.099 0.000 2.401 64 E HA -0.101 4.250 4.350 0.001 0.000 0.199 64 E C 0.682 177.245 176.600 -0.061 0.000 1.023 64 E CA 0.885 57.240 56.400 -0.075 0.000 0.859 64 E CB 0.104 29.757 29.700 -0.078 0.000 0.780 64 E HN 0.138 nan 8.360 nan 0.000 0.523 65 R N -0.546 119.914 120.500 -0.066 0.000 2.609 65 R HA 0.173 4.514 4.340 0.001 0.000 0.326 65 R C 0.678 176.947 176.300 -0.052 0.000 1.090 65 R CA 0.363 56.431 56.100 -0.053 0.000 1.072 65 R CB 0.787 31.056 30.300 -0.052 0.000 1.330 65 R HN 0.143 nan 8.270 nan 0.000 0.572 66 G N 1.536 110.303 108.800 -0.055 0.000 2.153 66 G HA2 -0.291 3.670 3.960 0.001 0.000 0.252 66 G HA3 -0.291 3.670 3.960 0.001 0.000 0.252 66 G C 0.223 175.088 174.900 -0.059 0.000 0.994 66 G CA -0.044 45.025 45.100 -0.051 0.000 0.698 66 G HN 0.313 nan 8.290 nan 0.000 0.521 67 I N 0.692 121.218 120.570 -0.073 0.000 2.474 67 I HA 0.253 4.424 4.170 0.001 0.000 0.287 67 I C 0.251 176.318 176.117 -0.085 0.000 1.048 67 I CA -0.569 60.683 61.300 -0.081 0.000 1.383 67 I CB 1.052 38.993 38.000 -0.099 0.000 1.412 67 I HN 0.055 nan 8.210 nan 0.000 0.531 68 D N 6.199 126.550 120.400 -0.081 0.000 2.339 68 D HA 0.235 4.876 4.640 0.001 0.000 0.241 68 D C -0.823 175.426 176.300 -0.085 0.000 1.183 68 D CA -0.121 53.832 54.000 -0.078 0.000 0.859 68 D CB 0.982 41.733 40.800 -0.081 0.000 1.067 68 D HN 0.081 nan 8.370 nan 0.000 0.484 69 V N 5.778 125.644 119.914 -0.080 0.000 2.328 69 V HA 0.264 4.385 4.120 0.001 0.000 0.278 69 V C 0.322 176.395 176.094 -0.035 0.000 1.021 69 V CA -0.778 61.474 62.300 -0.080 0.000 0.838 69 V CB 0.961 32.709 31.823 -0.124 0.000 0.999 69 V HN 0.473 nan 8.190 nan 0.000 0.447 70 L N 4.432 125.646 121.223 -0.016 0.000 2.276 70 L HA 0.566 4.907 4.340 0.001 0.000 0.286 70 L C 0.430 177.331 176.870 0.052 0.000 1.061 70 L CA -0.143 54.706 54.840 0.015 0.000 0.807 70 L CB 1.380 43.455 42.059 0.026 0.000 1.177 70 L HN 0.582 nan 8.230 nan 0.000 0.429 74 N N 1.050 119.828 118.700 0.132 0.000 2.135 74 N HA -0.012 4.728 4.740 0.001 0.000 0.186 74 N C 1.757 177.319 175.510 0.086 0.000 1.027 74 N CA 1.175 54.281 53.050 0.093 0.000 0.849 74 N CB 0.014 38.546 38.487 0.075 0.000 1.002 74 N HN 0.255 nan 8.380 nan 0.000 0.425 75 L N 0.844 122.092 121.223 0.041 0.000 2.042 75 L HA -0.109 4.231 4.340 0.001 0.000 0.210 75 L C 2.412 179.337 176.870 0.091 0.000 1.076 75 L CA 0.801 55.636 54.840 -0.009 0.000 0.749 75 L CB -0.407 41.596 42.059 -0.094 0.000 0.893 75 L HN 0.192 nan 8.230 nan 0.000 0.432 76 L N -0.505 120.746 121.223 0.046 0.000 2.017 76 L HA -0.212 4.128 4.340 0.001 0.000 0.208 76 L C 2.574 179.488 176.870 0.074 0.000 1.073 76 L CA 1.798 56.666 54.840 0.045 0.000 0.745 76 L CB -0.451 41.596 42.059 -0.021 0.000 0.894 76 L HN 0.311 nan 8.230 nan 0.000 0.432 77 T N -0.208 114.391 114.554 0.075 0.000 2.737 77 T HA -0.239 4.112 4.350 0.001 0.000 0.269 77 T C 1.598 176.347 174.700 0.081 0.000 1.040 77 T CA 1.809 63.950 62.100 0.068 0.000 1.142 77 T CB -0.125 68.782 68.868 0.066 0.000 0.861 77 T HN 0.466 nan 8.240 nan 0.000 0.456 78 E N 0.054 120.334 120.200 0.133 0.000 2.170 78 E HA -0.025 4.326 4.350 0.001 0.000 0.191 78 E C 2.466 179.145 176.600 0.132 0.000 0.981 78 E CA 0.961 57.446 56.400 0.142 0.000 0.830 78 E CB -0.099 29.739 29.700 0.230 0.000 0.775 78 E HN 0.331 nan 8.360 nan 0.000 0.470 79 T N 1.445 116.124 114.554 0.209 0.000 2.708 79 T HA -0.148 4.203 4.350 0.001 0.000 0.266 79 T C 1.765 176.496 174.700 0.053 0.000 1.037 79 T CA 0.843 63.047 62.100 0.173 0.000 1.146 79 T CB -0.199 68.794 68.868 0.209 0.000 0.865 79 T HN 0.010 nan 8.240 nan 0.000 0.435 80 I N 1.501 122.096 120.570 0.040 0.000 2.800 80 I HA -0.113 4.058 4.170 0.001 0.000 0.266 80 I C 2.198 178.305 176.117 -0.016 0.000 1.249 80 I CA 1.163 62.463 61.300 -0.000 0.000 1.458 80 I CB -0.512 37.495 38.000 0.013 0.000 1.093 80 I HN 0.306 nan 8.210 nan 0.000 0.466 81 Q N -0.477 119.322 119.800 -0.002 0.000 2.451 81 Q HA -0.016 4.324 4.340 0.001 0.000 0.206 81 Q C 0.558 176.543 176.000 -0.025 0.000 0.947 81 Q CA -0.024 55.772 55.803 -0.011 0.000 0.937 81 Q CB -0.029 28.709 28.738 -0.000 0.000 1.025 81 Q HN 0.356 nan 8.270 nan 0.000 0.511 82 N N 0.960 119.637 118.700 -0.039 0.000 2.414 82 N HA 0.083 4.823 4.740 0.001 0.000 0.256 82 N C -2.248 173.202 175.510 -0.099 0.000 1.029 82 N CA -2.021 50.995 53.050 -0.055 0.000 0.948 82 N CB 1.484 39.943 38.487 -0.047 0.000 1.102 82 N HN -0.207 nan 8.380 nan 0.000 0.496 83 P HA -0.165 nan 4.420 nan 0.000 0.216 83 P C 0.893 178.129 177.300 -0.107 0.000 1.150 83 P CA 1.211 64.269 63.100 -0.068 0.000 0.843 83 P CB 0.370 32.048 31.700 -0.036 0.000 0.787 84 E N -0.673 119.443 120.200 -0.141 0.000 2.150 84 E HA -0.147 4.204 4.350 0.001 0.000 0.193 84 E C 1.879 178.170 176.600 -0.516 0.000 0.985 84 E CA 0.990 57.272 56.400 -0.196 0.000 0.814 84 E CB -0.351 29.302 29.700 -0.079 0.000 0.752 84 E HN 0.094 nan 8.360 nan 0.000 0.466 85 A N 1.300 123.642 122.820 -0.797 0.000 1.929 85 A HA -0.092 4.228 4.320 0.001 0.000 0.216 85 A C 2.169 179.565 177.584 -0.313 0.000 1.176 85 A CA 0.561 51.956 52.037 -1.070 0.000 0.628 85 A CB -0.535 17.986 19.000 -0.799 0.000 0.816 85 A HN 0.354 nan 8.150 nan 0.000 0.444 86 L N -0.360 120.756 121.223 -0.178 0.000 1.994 86 L HA -0.220 4.121 4.340 0.001 0.000 0.208 86 L C 2.644 179.508 176.870 -0.009 0.000 1.071 86 L CA 2.372 57.179 54.840 -0.055 0.000 0.745 86 L CB -0.453 41.575 42.059 -0.051 0.000 0.892 86 L HN 0.522 nan 8.230 nan 0.000 0.431 87 K N -0.730 119.653 120.400 -0.027 0.000 2.059 87 K HA -0.310 4.011 4.320 0.001 0.000 0.212 87 K C 2.033 178.675 176.600 0.070 0.000 1.050 87 K CA 2.455 58.749 56.287 0.012 0.000 0.927 87 K CB -0.538 31.967 32.500 0.009 0.000 0.714 87 K HN 0.418 nan 8.250 nan 0.000 0.447 88 W N 1.359 122.589 121.300 -0.118 0.000 2.338 88 W HA -0.187 4.474 4.660 0.001 0.000 0.304 88 W C 1.633 178.148 176.519 -0.007 0.000 1.212 88 W CA 1.751 59.077 57.345 -0.032 0.000 1.264 88 W CB -0.108 29.352 29.460 -0.000 0.000 1.142 88 W HN 0.050 nan 8.180 nan 0.000 0.512 89 I N -0.003 120.771 120.570 0.339 0.000 2.163 89 I HA -0.332 3.839 4.170 0.001 0.000 0.240 89 I C 2.430 178.541 176.117 -0.010 0.000 1.081 89 I CA 1.283 62.690 61.300 0.178 0.000 1.353 89 I CB -0.950 37.176 38.000 0.209 0.000 1.054 89 I HN -0.037 nan 8.210 nan 0.000 0.407 90 L N 0.431 121.659 121.223 0.008 0.000 2.079 90 L HA -0.255 4.086 4.340 0.001 0.000 0.210 90 L C 2.147 178.987 176.870 -0.050 0.000 1.081 90 L CA 1.277 56.108 54.840 -0.015 0.000 0.752 90 L CB -0.796 41.261 42.059 -0.003 0.000 0.896 90 L HN 0.290 nan 8.230 nan 0.000 0.433 91 D N 0.060 120.414 120.400 -0.077 0.000 2.149 91 D HA -0.160 4.481 4.640 0.001 0.000 0.198 91 D C 2.341 178.554 176.300 -0.144 0.000 0.990 91 D CA 1.247 55.185 54.000 -0.103 0.000 0.839 91 D CB -0.029 40.698 40.800 -0.121 0.000 0.948 91 D HN 0.321 nan 8.370 nan 0.000 0.460 92 R N -0.101 120.268 120.500 -0.218 0.000 2.173 92 R HA 0.117 4.458 4.340 0.001 0.000 0.208 92 R C 2.104 178.327 176.300 -0.128 0.000 1.035 92 R CA 0.426 56.391 56.100 -0.224 0.000 1.004 92 R CB 0.181 30.248 30.300 -0.388 0.000 0.917 92 R HN 0.044 nan 8.270 nan 0.000 0.462 93 K N 0.815 121.160 120.400 -0.090 0.000 2.262 93 K HA 0.112 4.433 4.320 0.001 0.000 0.200 93 K C 0.121 176.710 176.600 -0.018 0.000 1.049 93 K CA 0.614 56.877 56.287 -0.040 0.000 0.979 93 K CB 0.485 32.977 32.500 -0.013 0.000 0.773 93 K HN 0.020 nan 8.250 nan 0.000 0.474 94 I N 2.467 123.025 120.570 -0.021 0.000 2.428 94 I HA 0.113 4.283 4.170 0.001 0.000 0.279 94 I C -0.417 175.693 176.117 -0.012 0.000 1.040 94 I CA -0.618 60.680 61.300 -0.004 0.000 1.171 94 I CB 1.525 39.531 38.000 0.010 0.000 1.312 94 I HN 0.095 nan 8.210 nan 0.000 0.470 95 T N 1.206 115.754 114.554 -0.011 0.000 2.864 95 T HA 0.623 4.974 4.350 0.001 0.000 0.289 95 T C 0.985 175.683 174.700 -0.003 0.000 1.082 95 T CA -0.190 61.902 62.100 -0.013 0.000 1.009 95 T CB 2.020 70.874 68.868 -0.023 0.000 1.234 95 T HN 0.324 nan 8.240 nan 0.000 0.526 96 A N 0.613 123.430 122.820 -0.004 0.000 1.902 96 A HA -0.051 4.270 4.320 0.001 0.000 0.217 96 A C 1.879 179.465 177.584 0.004 0.000 1.181 96 A CA 1.845 53.883 52.037 0.002 0.000 0.623 96 A CB -1.173 17.827 19.000 -0.000 0.000 0.818 96 A HN 0.892 nan 8.150 nan 0.000 0.443 97 D N -0.314 120.085 120.400 -0.002 0.000 2.263 97 D HA -0.102 4.539 4.640 0.001 0.000 0.208 97 D C 2.261 178.563 176.300 0.003 0.000 0.971 97 D CA 1.655 55.654 54.000 -0.002 0.000 0.867 97 D CB -0.037 40.758 40.800 -0.008 0.000 0.929 97 D HN 0.632 nan 8.370 nan 0.000 0.492 98 S N -1.044 114.659 115.700 0.005 0.000 2.502 98 S HA 0.037 4.508 4.470 0.001 0.000 0.228 98 S C 1.873 176.488 174.600 0.024 0.000 1.061 98 S CA 0.023 58.231 58.200 0.013 0.000 0.935 98 S CB 0.199 63.406 63.200 0.010 0.000 0.809 98 S HN 0.047 nan 8.310 nan 0.000 0.510 99 V N 1.111 121.039 119.914 0.023 0.000 3.085 99 V HA 0.520 4.641 4.120 0.001 0.000 0.245 99 V C 1.237 177.352 176.094 0.034 0.000 1.114 99 V CA 0.780 63.100 62.300 0.032 0.000 1.108 99 V CB -0.342 31.499 31.823 0.030 0.000 0.798 99 V HN 0.922 nan 8.190 nan 0.000 0.471 100 G N -0.809 108.007 108.800 0.026 0.000 2.525 100 G HA2 -0.077 3.884 3.960 0.001 0.000 0.685 100 G HA3 -0.077 3.884 3.960 0.001 0.000 0.685 100 G C -0.082 174.831 174.900 0.022 0.000 1.285 100 G CA -0.255 44.862 45.100 0.029 0.000 0.849 100 G HN 0.047 nan 8.290 nan 0.000 0.653 101 L N 1.100 122.336 121.223 0.020 0.000 1.989 101 L HA 0.003 4.344 4.340 0.001 0.000 0.211 101 L C 2.924 179.801 176.870 0.012 0.000 1.071 101 L CA 2.213 57.061 54.840 0.014 0.000 0.749 101 L CB -0.382 41.685 42.059 0.013 0.000 0.890 101 L HN 0.860 nan 8.230 nan 0.000 0.431 102 G N -1.238 107.571 108.800 0.014 0.000 3.061 102 G HA2 0.132 4.093 3.960 0.001 0.000 0.208 102 G HA3 0.132 4.093 3.960 0.001 0.000 0.208 102 G C 1.192 176.094 174.900 0.002 0.000 1.175 102 G CA 0.046 45.149 45.100 0.006 0.000 0.812 102 G HN 0.283 nan 8.290 nan 0.000 0.523 103 L N -0.456 120.772 121.223 0.008 0.000 2.948 103 L HA 0.092 4.433 4.340 0.001 0.000 0.259 103 L C 2.844 179.722 176.870 0.013 0.000 1.136 103 L CA 0.828 55.671 54.840 0.004 0.000 0.959 103 L CB 0.019 42.082 42.059 0.006 0.000 1.370 103 L HN 0.216 nan 8.230 nan 0.000 0.552 104 T N -2.659 111.904 114.554 0.015 0.000 2.665 104 T HA -0.198 4.153 4.350 0.001 0.000 0.268 104 T C 1.933 176.646 174.700 0.023 0.000 1.035 104 T CA 2.006 64.117 62.100 0.018 0.000 1.151 104 T CB -0.488 68.387 68.868 0.012 0.000 0.862 104 T HN 0.171 nan 8.240 nan 0.000 0.438 105 S N 2.040 117.751 115.700 0.018 0.000 2.357 105 S HA -0.094 4.377 4.470 0.001 0.000 0.221 105 S C 2.220 176.841 174.600 0.034 0.000 1.031 105 S CA 1.339 59.552 58.200 0.022 0.000 0.982 105 S CB -0.376 62.832 63.200 0.015 0.000 0.853 105 S HN 0.906 nan 8.310 nan 0.000 0.458 106 E N 1.796 122.011 120.200 0.026 0.000 2.031 106 E HA -0.107 4.244 4.350 0.001 0.000 0.193 106 E C 2.133 178.780 176.600 0.079 0.000 0.994 106 E CA 0.887 57.308 56.400 0.035 0.000 0.800 106 E CB -0.678 29.020 29.700 -0.004 0.000 0.752 106 E HN 0.328 nan 8.360 nan 0.000 0.447 107 L N 1.215 122.476 121.223 0.063 0.000 2.021 107 L HA -0.236 4.104 4.340 0.001 0.000 0.215 107 L C 2.906 179.881 176.870 0.175 0.000 1.074 107 L CA 2.318 57.230 54.840 0.120 0.000 0.760 107 L CB -0.397 41.705 42.059 0.071 0.000 0.889 107 L HN 0.237 nan 8.230 nan 0.000 0.433 108 R N -0.913 119.647 120.500 0.100 0.000 2.090 108 R HA -0.110 4.231 4.340 0.001 0.000 0.228 108 R C 2.319 178.659 176.300 0.067 0.000 1.110 108 R CA 1.576 57.718 56.100 0.070 0.000 0.973 108 R CB -0.042 30.280 30.300 0.038 0.000 0.869 108 R HN 0.287 nan 8.270 nan 0.000 0.440 109 S N 0.047 115.798 115.700 0.085 0.000 2.356 109 S HA -0.177 4.294 4.470 0.001 0.000 0.223 109 S C 1.207 175.873 174.600 0.110 0.000 1.032 109 S CA 1.315 59.561 58.200 0.076 0.000 1.005 109 S CB -0.451 62.795 63.200 0.076 0.000 0.867 109 S HN 0.584 nan 8.310 nan 0.000 0.449 110 W N 2.408 123.685 121.300 -0.037 0.000 2.355 110 W HA -0.032 4.629 4.660 0.001 0.000 0.309 110 W C 1.663 178.149 176.519 -0.055 0.000 1.206 110 W CA 0.980 58.295 57.345 -0.049 0.000 1.284 110 W CB -0.584 28.833 29.460 -0.071 0.000 1.145 110 W HN 0.168 nan 8.180 nan 0.000 0.502 111 L N 0.536 121.702 121.223 -0.096 0.000 2.012 111 L HA -0.250 4.091 4.340 0.001 0.000 0.210 111 L C 2.386 179.084 176.870 -0.286 0.000 1.073 111 L CA 2.011 56.632 54.840 -0.365 0.000 0.748 111 L CB -1.017 40.982 42.059 -0.101 0.000 0.891 111 L HN 0.013 nan 8.230 nan 0.000 0.431 112 E N -0.402 119.717 120.200 -0.134 0.000 2.331 112 E HA -0.182 4.168 4.350 0.001 0.000 0.199 112 E C 2.068 178.599 176.600 -0.115 0.000 1.008 112 E CA 1.216 57.557 56.400 -0.099 0.000 0.843 112 E CB 0.026 29.699 29.700 -0.045 0.000 0.761 112 E HN 0.528 nan 8.360 nan 0.000 0.507 113 S N -0.278 115.324 115.700 -0.164 0.000 2.524 113 S HA 0.075 4.545 4.470 0.001 0.000 0.216 113 S C 0.898 175.395 174.600 -0.173 0.000 0.987 113 S CA -0.284 57.836 58.200 -0.133 0.000 0.909 113 S CB -0.022 63.123 63.200 -0.093 0.000 0.781 113 S HN 0.026 nan 8.310 nan 0.000 0.521 114 L N 1.950 123.006 121.223 -0.279 0.000 2.464 114 L HA 0.289 4.630 4.340 0.001 0.000 0.264 114 L C 0.583 177.378 176.870 -0.125 0.000 1.199 114 L CA -0.301 54.393 54.840 -0.244 0.000 0.818 114 L CB 0.266 42.112 42.059 -0.354 0.000 1.102 114 L HN 0.281 nan 8.230 nan 0.000 0.473 115 E N 1.893 122.045 120.200 -0.081 0.000 2.383 115 E HA 0.047 4.398 4.350 0.001 0.000 0.264 115 E C -1.641 174.936 176.600 -0.039 0.000 1.050 115 E CA -1.456 54.916 56.400 -0.047 0.000 0.896 115 E CB 0.645 30.327 29.700 -0.030 0.000 0.982 115 E HN 0.364 nan 8.360 nan 0.000 0.424 116 P HA -0.316 nan 4.420 nan 0.000 0.218 116 P C 1.172 178.472 177.300 -0.000 0.000 1.165 116 P CA 1.971 65.064 63.100 -0.012 0.000 0.922 116 P CB 0.048 31.747 31.700 -0.002 0.000 0.794 117 R N -0.149 120.351 120.500 -0.000 0.000 2.096 117 R HA -0.098 4.242 4.340 0.001 0.000 0.235 117 R C 2.166 178.461 176.300 -0.008 0.000 1.127 117 R CA 1.617 57.720 56.100 0.005 0.000 0.968 117 R CB -0.882 29.413 30.300 -0.008 0.000 0.861 117 R HN 0.095 nan 8.270 nan 0.000 0.440 118 K N 0.648 121.035 120.400 -0.022 0.000 2.097 118 K HA -0.012 4.309 4.320 0.001 0.000 0.205 118 K C 2.112 178.728 176.600 0.026 0.000 1.050 118 K CA 0.967 57.232 56.287 -0.037 0.000 0.938 118 K CB -0.100 32.397 32.500 -0.006 0.000 0.718 118 K HN 0.182 nan 8.250 nan 0.000 0.442 119 L N 0.569 121.811 121.223 0.031 0.000 2.083 119 L HA -0.129 4.212 4.340 0.001 0.000 0.209 119 L C 2.104 179.015 176.870 0.069 0.000 1.083 119 L CA 1.957 56.825 54.840 0.047 0.000 0.752 119 L CB -0.821 41.217 42.059 -0.036 0.000 0.899 119 L HN 0.180 nan 8.230 nan 0.000 0.433 120 A N -0.158 122.687 122.820 0.042 0.000 1.898 120 A HA -0.221 4.100 4.320 0.001 0.000 0.216 120 A C 2.013 179.635 177.584 0.063 0.000 1.181 120 A CA 1.507 53.571 52.037 0.045 0.000 0.620 120 A CB -0.479 18.552 19.000 0.052 0.000 0.819 120 A HN 0.589 nan 8.150 nan 0.000 0.442 121 E N -1.504 118.732 120.200 0.059 0.000 2.153 121 E HA -0.199 4.151 4.350 0.001 0.000 0.194 121 E C 1.654 178.232 176.600 -0.035 0.000 0.988 121 E CA 1.347 57.765 56.400 0.030 0.000 0.811 121 E CB -0.252 29.364 29.700 -0.140 0.000 0.746 121 E HN 0.802 nan 8.360 nan 0.000 0.466 122 Y N 0.410 120.727 120.300 0.028 0.000 2.286 122 Y HA -0.055 4.496 4.550 0.002 0.000 0.293 122 Y C 2.033 177.941 175.900 0.014 0.000 1.124 122 Y CA 0.641 58.762 58.100 0.034 0.000 1.178 122 Y CB -0.118 38.374 38.460 0.053 0.000 1.010 122 Y HN -0.006 nan 8.280 nan 0.000 0.536 123 L N -0.815 120.498 121.223 0.150 0.000 2.191 123 L HA -0.218 4.123 4.340 0.001 0.000 0.212 123 L C 1.819 178.699 176.870 0.017 0.000 1.103 123 L CA 1.424 56.306 54.840 0.071 0.000 0.769 123 L CB -0.377 41.706 42.059 0.041 0.000 0.908 123 L HN 0.264 nan 8.230 nan 0.000 0.438 124 I N -1.296 119.267 120.570 -0.012 0.000 3.081 124 I HA 0.013 4.184 4.170 0.001 0.000 0.274 124 I C 2.218 178.298 176.117 -0.060 0.000 1.178 124 I CA 0.690 61.949 61.300 -0.068 0.000 1.460 124 I CB -0.098 37.796 38.000 -0.177 0.000 1.137 124 I HN 0.136 nan 8.210 nan 0.000 0.443 125 G N 0.512 109.298 108.800 -0.023 0.000 3.042 125 G HA2 0.397 4.357 3.960 0.001 0.000 0.212 125 G HA3 0.397 4.357 3.960 0.001 0.000 0.212 125 G C 0.842 175.689 174.900 -0.089 0.000 1.166 125 G CA 0.445 45.503 45.100 -0.071 0.000 0.767 125 G HN 0.513 nan 8.290 nan 0.000 0.546 126 G N -1.416 107.376 108.800 -0.015 0.000 2.814 126 G HA2 0.030 3.990 3.960 0.001 0.000 0.677 126 G HA3 0.030 3.990 3.960 0.001 0.000 0.677 126 G C -0.780 174.209 174.900 0.148 0.000 1.429 126 G CA -0.371 44.718 45.100 -0.017 0.000 0.868 126 G HN 0.888 nan 8.290 nan 0.000 0.553 127 V N 0.726 120.720 119.914 0.134 0.000 2.577 127 V HA 0.793 4.913 4.120 0.001 0.000 0.303 127 V C 0.763 176.972 176.094 0.192 0.000 1.042 127 V CA -0.017 62.391 62.300 0.179 0.000 0.872 127 V CB 1.338 33.233 31.823 0.120 0.000 0.998 127 V HN 2.093 nan 8.190 nan 0.000 0.423 128 A N 3.152 126.098 122.820 0.210 0.000 2.282 128 A HA 0.837 5.158 4.320 0.001 0.000 0.319 128 A C 1.349 178.962 177.584 0.049 0.000 1.121 128 A CA 0.157 52.349 52.037 0.259 0.000 0.836 128 A CB 1.310 20.500 19.000 0.316 0.000 1.146 128 A HN 1.361 nan 8.150 nan 0.000 0.494 129 A N 0.472 123.304 122.820 0.020 0.000 1.948 129 A HA -0.189 4.132 4.320 0.001 0.000 0.220 129 A C 1.402 178.923 177.584 -0.106 0.000 1.177 129 A CA 2.111 54.110 52.037 -0.062 0.000 0.636 129 A CB -0.693 18.276 19.000 -0.050 0.000 0.815 129 A HN 0.839 nan 8.150 nan 0.000 0.449 130 D N 0.154 120.520 120.400 -0.055 0.000 2.263 130 D HA -0.129 4.512 4.640 0.001 0.000 0.208 130 D C 0.605 176.845 176.300 -0.101 0.000 0.971 130 D CA 1.319 55.284 54.000 -0.057 0.000 0.867 130 D CB -0.304 40.497 40.800 0.001 0.000 0.929 130 D HN 0.474 nan 8.370 nan 0.000 0.492 131 D N 0.409 120.719 120.400 -0.150 0.000 2.323 131 D HA 0.039 4.680 4.640 0.001 0.000 0.209 131 D C 1.108 177.020 176.300 -0.646 0.000 0.973 131 D CA 0.137 53.990 54.000 -0.245 0.000 0.874 131 D CB 0.571 41.260 40.800 -0.185 0.000 0.930 131 D HN 0.233 nan 8.370 nan 0.000 0.521 132 L N 2.380 123.230 121.223 -0.621 0.000 2.418 132 L HA 0.219 4.560 4.340 0.001 0.000 0.265 132 L C -1.876 174.704 176.870 -0.483 0.000 1.143 132 L CA -1.590 52.781 54.840 -0.781 0.000 0.809 132 L CB 0.508 42.249 42.059 -0.531 0.000 1.124 132 L HN -0.192 nan 8.230 nan 0.000 0.456 133 P HA 0.094 nan 4.420 nan 0.000 0.275 133 P C -0.702 176.501 177.300 -0.160 0.000 1.227 133 P CA -0.464 62.505 63.100 -0.218 0.000 0.781 133 P CB 0.818 32.438 31.700 -0.135 0.000 0.906 134 A N 2.431 125.188 122.820 -0.105 0.000 2.608 134 A HA 0.226 4.547 4.320 0.001 0.000 0.246 134 A C 0.677 178.214 177.584 -0.078 0.000 0.998 134 A CA 1.054 53.042 52.037 -0.082 0.000 0.796 134 A CB -0.948 18.019 19.000 -0.054 0.000 0.895 134 A HN 0.667 nan 8.150 nan 0.000 0.508 135 S N 1.138 116.789 115.700 -0.081 0.000 2.587 135 S HA 0.407 4.878 4.470 0.001 0.000 0.269 135 S C 0.520 175.078 174.600 -0.070 0.000 1.154 135 S CA -0.019 58.139 58.200 -0.071 0.000 0.824 135 S CB 0.825 63.977 63.200 -0.081 0.000 1.118 135 S HN 0.700 nan 8.310 nan 0.000 0.462 136 E N 1.387 121.551 120.200 -0.060 0.000 2.028 136 E HA 0.006 4.357 4.350 0.001 0.000 0.191 136 E C 1.983 178.536 176.600 -0.078 0.000 0.988 136 E CA 1.217 57.578 56.400 -0.064 0.000 0.799 136 E CB -0.656 29.012 29.700 -0.052 0.000 0.755 136 E HN 0.786 nan 8.360 nan 0.000 0.447 137 G N 1.639 110.399 108.800 -0.067 0.000 2.586 137 G HA2 -0.371 3.590 3.960 0.001 0.000 0.218 137 G HA3 -0.371 3.590 3.960 0.001 0.000 0.218 137 G C 1.732 176.580 174.900 -0.085 0.000 1.216 137 G CA 1.581 46.641 45.100 -0.066 0.000 0.786 137 G HN 0.381 nan 8.290 nan 0.000 0.583 138 A N 1.132 123.898 122.820 -0.090 0.000 1.940 138 A HA -0.248 4.073 4.320 0.001 0.000 0.221 138 A C 2.299 179.820 177.584 -0.105 0.000 1.190 138 A CA 2.475 54.451 52.037 -0.102 0.000 0.647 138 A CB -0.692 18.233 19.000 -0.126 0.000 0.821 138 A HN 0.418 nan 8.150 nan 0.000 0.457 139 N N 0.246 118.883 118.700 -0.105 0.000 2.120 139 N HA -0.159 4.582 4.740 0.001 0.000 0.188 139 N C 1.763 177.177 175.510 -0.161 0.000 1.024 139 N CA 1.788 54.772 53.050 -0.109 0.000 0.852 139 N CB -0.638 37.795 38.487 -0.090 0.000 1.003 139 N HN 0.785 nan 8.380 nan 0.000 0.424 140 I N -1.518 118.927 120.570 -0.208 0.000 2.226 140 I HA -0.210 3.961 4.170 0.001 0.000 0.245 140 I C 1.753 177.545 176.117 -0.542 0.000 1.100 140 I CA 1.321 62.386 61.300 -0.392 0.000 1.374 140 I CB -0.660 37.120 38.000 -0.367 0.000 1.057 140 I HN -0.001 nan 8.210 nan 0.000 0.413 141 L N 0.948 122.005 121.223 -0.277 0.000 2.012 141 L HA -0.118 4.223 4.340 0.001 0.000 0.210 141 L C 1.939 178.757 176.870 -0.086 0.000 1.073 141 L CA 1.355 56.129 54.840 -0.109 0.000 0.748 141 L CB -0.683 41.364 42.059 -0.020 0.000 0.891 141 L HN 0.248 nan 8.230 nan 0.000 0.431 145 R N 1.260 121.818 120.500 0.098 0.000 2.066 145 R HA -0.161 4.180 4.340 0.001 0.000 0.232 145 R C 1.805 178.089 176.300 -0.027 0.000 1.131 145 R CA 2.292 58.407 56.100 0.025 0.000 0.955 145 R CB 0.073 30.359 30.300 -0.023 0.000 0.851 145 R HN 0.266 nan 8.270 nan 0.000 0.432 146 E N -0.370 119.795 120.200 -0.059 0.000 2.015 146 E HA -0.169 4.182 4.350 0.001 0.000 0.191 146 E C 1.727 178.179 176.600 -0.247 0.000 0.991 146 E CA 1.702 57.989 56.400 -0.188 0.000 0.802 146 E CB -0.311 29.215 29.700 -0.289 0.000 0.759 146 E HN 0.426 nan 8.360 nan 0.000 0.447 147 Y N -0.525 119.752 120.300 -0.039 0.000 2.314 147 Y HA 0.055 4.606 4.550 0.001 0.000 0.293 147 Y C 1.722 177.588 175.900 -0.057 0.000 1.129 147 Y CA 0.825 58.901 58.100 -0.039 0.000 1.201 147 Y CB 0.265 38.708 38.460 -0.030 0.000 0.999 147 Y HN 0.043 nan 8.280 nan 0.000 0.541 148 L N -2.069 119.170 121.223 0.026 0.000 2.817 148 L HA 0.361 4.702 4.340 0.001 0.000 0.248 148 L C 1.519 178.388 176.870 -0.002 0.000 1.133 148 L CA 0.475 55.273 54.840 -0.070 0.000 0.935 148 L CB 0.343 42.179 42.059 -0.372 0.000 1.266 148 L HN 0.257 nan 8.230 nan 0.000 0.535 149 G N 0.029 108.834 108.800 0.009 0.000 2.155 149 G HA2 -0.283 3.677 3.960 0.001 0.000 0.257 149 G HA3 -0.283 3.677 3.960 0.001 0.000 0.257 149 G C 0.328 175.296 174.900 0.113 0.000 0.983 149 G CA 0.237 45.360 45.100 0.039 0.000 0.676 149 G HN 0.491 nan 8.290 nan 0.000 0.528 154 L N 1.217 122.560 121.223 0.200 0.000 2.010 154 L HA -0.145 4.196 4.340 0.001 0.000 0.219 154 L C 0.553 177.496 176.870 0.122 0.000 1.077 154 L CA 1.864 56.774 54.840 0.118 0.000 0.773 154 L CB -0.582 41.521 42.059 0.073 0.000 0.892 154 L HN 0.380 nan 8.230 nan 0.000 0.436 155 L N -0.116 121.190 121.223 0.138 0.000 2.325 155 L HA 0.429 4.770 4.340 0.001 0.000 0.281 155 L C -2.217 174.701 176.870 0.081 0.000 1.004 155 L CA -2.269 52.629 54.840 0.097 0.000 0.823 155 L CB 1.112 43.221 42.059 0.084 0.000 1.236 155 L HN -0.120 nan 8.230 nan 0.000 0.415 156 P HA 0.272 nan 4.420 nan 0.000 0.275 156 P C -2.524 174.692 177.300 -0.141 0.000 1.227 156 P CA -1.294 61.803 63.100 -0.005 0.000 0.781 156 P CB 0.028 31.763 31.700 0.060 0.000 0.906 157 P HA 0.099 nan 4.420 nan 0.000 0.272 157 P C -0.607 176.564 177.300 -0.215 0.000 1.223 157 P CA 0.333 63.246 63.100 -0.313 0.000 0.784 157 P CB 0.680 32.094 31.700 -0.478 0.000 0.923 158 L N 3.739 124.841 121.223 -0.201 0.000 2.709 158 L HA 0.242 4.583 4.340 0.001 0.000 0.236 158 L C -1.118 175.605 176.870 -0.245 0.000 1.266 158 L CA -1.565 53.184 54.840 -0.152 0.000 0.987 158 L CB 1.137 43.147 42.059 -0.082 0.000 1.306 158 L HN 0.241 nan 8.230 nan 0.000 0.467 159 P HA -0.176 nan 4.420 nan 0.000 0.221 159 P C 0.612 177.712 177.300 -0.333 0.000 1.145 159 P CA 1.334 63.907 63.100 -0.878 0.000 0.795 159 P CB 0.211 31.116 31.700 -1.326 0.000 0.775 160 N N -0.593 118.128 118.700 0.035 0.000 2.521 160 N HA -0.053 4.688 4.740 0.001 0.000 0.188 160 N C 1.526 177.131 175.510 0.159 0.000 1.146 160 N CA 0.939 54.167 53.050 0.297 0.000 0.893 160 N CB -0.465 38.268 38.487 0.409 0.000 0.975 160 N HN 0.283 nan 8.380 nan 0.000 0.451 161 T N -1.457 113.117 114.554 0.034 0.000 2.881 161 T HA -0.270 4.081 4.350 0.001 0.000 0.270 161 T C 1.706 176.401 174.700 -0.007 0.000 1.068 161 T CA 0.859 62.967 62.100 0.013 0.000 1.131 161 T CB -0.258 68.581 68.868 -0.050 0.000 0.871 161 T HN 0.285 nan 8.240 nan 0.000 0.479 162 Q N 0.511 120.258 119.800 -0.087 0.000 2.248 162 Q HA -0.118 4.223 4.340 0.001 0.000 0.208 162 Q C -0.173 175.699 176.000 -0.215 0.000 0.984 162 Q CA 0.990 56.655 55.803 -0.229 0.000 0.875 162 Q CB -0.290 28.210 28.738 -0.396 0.000 0.910 162 Q HN 0.615 nan 8.270 nan 0.000 0.433 163 F N 1.575 121.633 119.950 0.181 0.000 2.509 163 F HA 0.169 4.697 4.527 0.001 0.000 0.344 163 F C 1.403 177.264 175.800 0.101 0.000 1.197 163 F CA 0.046 58.132 58.000 0.144 0.000 1.294 163 F CB 0.236 39.316 39.000 0.133 0.000 1.643 163 F HN 0.015 nan 8.300 nan 0.000 0.596 164 T N -2.548 112.138 114.554 0.219 0.000 2.946 164 T HA -0.269 4.082 4.350 0.001 0.000 0.271 164 T C 2.131 176.913 174.700 0.136 0.000 1.104 164 T CA 1.289 63.481 62.100 0.152 0.000 1.114 164 T CB -0.244 68.708 68.868 0.140 0.000 0.867 164 T HN 0.444 nan 8.240 nan 0.000 0.513 165 R N 1.225 121.807 120.500 0.135 0.000 2.148 165 R HA -0.063 4.277 4.340 0.001 0.000 0.223 165 R C 1.683 178.014 176.300 0.053 0.000 1.088 165 R CA 1.449 57.587 56.100 0.064 0.000 0.985 165 R CB -0.342 29.957 30.300 -0.003 0.000 0.880 165 R HN 0.331 nan 8.270 nan 0.000 0.451 166 D N -0.404 120.041 120.400 0.075 0.000 2.092 166 D HA -0.162 4.479 4.640 0.001 0.000 0.193 166 D C 1.854 178.189 176.300 0.058 0.000 0.994 166 D CA 2.298 56.326 54.000 0.046 0.000 0.828 166 D CB -0.468 40.391 40.800 0.100 0.000 0.963 166 D HN 0.459 nan 8.370 nan 0.000 0.450 167 T N -2.582 112.012 114.554 0.066 0.000 3.014 167 T HA 0.037 4.387 4.350 0.001 0.000 0.263 167 T C 1.042 175.754 174.700 0.020 0.000 1.078 167 T CA 0.777 62.902 62.100 0.043 0.000 1.135 167 T CB -0.127 68.759 68.868 0.029 0.000 0.895 167 T HN 0.212 nan 8.240 nan 0.000 0.480 168 T N -1.126 113.446 114.554 0.031 0.000 2.903 168 T HA 0.642 4.993 4.350 0.001 0.000 0.299 168 T C -1.171 173.541 174.700 0.019 0.000 1.093 168 T CA -0.943 61.166 62.100 0.014 0.000 1.002 168 T CB 1.627 70.536 68.868 0.069 0.000 1.127 168 T HN 0.230 nan 8.240 nan 0.000 0.488 169 C N 2.127 121.386 119.300 -0.068 0.000 2.397 169 C HA 0.592 5.053 4.460 0.001 0.000 0.325 169 C C -0.950 173.952 174.990 -0.147 0.000 1.201 169 C CA -1.018 57.985 59.018 -0.026 0.000 1.377 169 C CB -0.022 27.732 27.740 0.023 0.000 2.038 169 C HN 0.963 nan 8.230 nan 0.000 0.457 170 W N 4.315 125.611 121.300 -0.007 0.000 2.342 170 W HA 0.620 5.281 4.660 0.002 0.000 0.310 170 W C -0.039 176.465 176.519 -0.024 0.000 1.128 170 W CA -0.524 56.801 57.345 -0.033 0.000 1.322 170 W CB 0.440 29.835 29.460 -0.107 0.000 1.251 170 W HN 0.408 nan 8.180 nan 0.000 0.439 171 I N 6.467 127.184 120.570 0.245 0.000 2.371 171 I HA 0.213 4.384 4.170 0.001 0.000 0.282 171 I C -0.085 176.169 176.117 0.230 0.000 1.031 171 I CA -0.966 60.367 61.300 0.055 0.000 1.180 171 I CB -0.223 37.788 38.000 0.018 0.000 1.336 171 I HN 0.610 nan 8.210 nan 0.000 0.467 172 Y N 3.979 124.352 120.300 0.122 0.000 2.885 172 Y HA -0.343 4.207 4.550 0.001 0.000 0.466 172 Y C 1.916 177.981 175.900 0.276 0.000 1.189 172 Y CA 0.960 59.102 58.100 0.071 0.000 2.539 172 Y CB -1.126 37.460 38.460 0.211 0.000 1.224 172 Y HN 0.650 nan 8.280 nan 0.000 0.631 173 G N 1.182 110.398 108.800 0.694 0.000 3.375 173 G HA2 0.437 4.397 3.960 0.001 0.000 0.247 173 G HA3 0.437 4.397 3.960 0.001 0.000 0.247 173 G C 0.153 175.300 174.900 0.412 0.000 1.343 173 G CA 0.813 46.242 45.100 0.548 0.000 1.368 173 G HN 0.997 nan 8.290 nan 0.000 0.549 174 G N -2.000 107.050 108.800 0.417 0.000 2.600 174 G HA2 0.550 4.511 3.960 0.001 0.000 0.293 174 G HA3 0.550 4.511 3.960 0.001 0.000 0.293 174 G C -1.901 172.811 174.900 -0.314 0.000 1.408 174 G CA -0.340 44.514 45.100 -0.410 0.000 0.782 174 G HN 0.603 nan 8.290 nan 0.000 0.482 175 V N -0.336 119.089 119.914 -0.816 0.000 3.007 175 V HA 0.885 5.006 4.120 0.001 0.000 0.311 175 V C -0.181 175.705 176.094 -0.348 0.000 1.120 175 V CA 0.050 61.832 62.300 -0.863 0.000 0.980 175 V CB 2.407 32.990 31.823 -2.066 0.000 1.033 175 V HN 1.447 nan 8.190 nan 0.000 0.429 176 T N 3.659 118.110 114.554 -0.171 0.000 2.888 176 T HA 0.699 5.049 4.350 0.001 0.000 0.284 176 T C -0.657 174.013 174.700 -0.050 0.000 1.017 176 T CA -0.648 61.464 62.100 0.019 0.000 1.022 176 T CB 1.393 70.352 68.868 0.152 0.000 1.013 176 T HN 0.560 nan 8.240 nan 0.000 0.465 177 L N 3.190 124.394 121.223 -0.032 0.000 2.335 177 L HA 0.375 4.716 4.340 0.001 0.000 0.268 177 L C -0.200 176.631 176.870 -0.065 0.000 1.037 177 L CA -1.062 53.751 54.840 -0.045 0.000 0.895 177 L CB 0.238 42.274 42.059 -0.039 0.000 1.266 177 L HN 0.621 nan 8.230 nan 0.000 0.439 178 N N 4.676 123.367 118.700 -0.015 0.000 2.440 178 N HA 0.159 4.900 4.740 0.001 0.000 0.265 178 N C -2.141 173.345 175.510 -0.040 0.000 1.239 178 N CA -0.847 52.206 53.050 0.005 0.000 0.909 178 N CB 0.398 38.916 38.487 0.052 0.000 1.066 178 N HN 0.328 nan 8.380 nan 0.000 0.474 182 W N 5.191 126.545 121.300 0.089 0.000 2.356 182 W HA 0.329 4.990 4.660 0.001 0.000 0.311 182 W C -1.725 174.791 176.519 -0.005 0.000 1.328 182 W CA -1.279 56.062 57.345 -0.007 0.000 1.251 182 W CB 0.487 30.011 29.460 0.107 0.000 1.280 182 W HN 0.053 nan 8.180 nan 0.000 0.524 183 P HA -0.311 nan 4.420 nan 0.000 0.217 183 P C 1.550 178.932 177.300 0.137 0.000 1.151 183 P CA 2.625 65.799 63.100 0.122 0.000 0.849 183 P CB 0.100 31.851 31.700 0.085 0.000 0.787 184 A N -0.195 122.725 122.820 0.168 0.000 2.024 184 A HA -0.206 4.115 4.320 0.001 0.000 0.220 184 A C 2.097 179.750 177.584 0.115 0.000 1.164 184 A CA 1.321 53.427 52.037 0.114 0.000 0.643 184 A CB -0.902 18.148 19.000 0.084 0.000 0.806 184 A HN 0.149 nan 8.150 nan 0.000 0.451 185 R N -0.790 119.812 120.500 0.171 0.000 2.307 185 R HA 0.037 4.378 4.340 0.001 0.000 0.199 185 R C 1.779 178.147 176.300 0.112 0.000 1.000 185 R CA 0.553 56.746 56.100 0.155 0.000 1.023 185 R CB -0.145 30.291 30.300 0.227 0.000 0.908 185 R HN 0.502 nan 8.270 nan 0.000 0.473 186 R N 0.385 120.944 120.500 0.098 0.000 2.237 186 R HA -0.055 4.286 4.340 0.001 0.000 0.219 186 R C 1.853 178.184 176.300 0.052 0.000 1.080 186 R CA 0.608 56.751 56.100 0.071 0.000 0.995 186 R CB 0.050 30.389 30.300 0.065 0.000 0.875 186 R HN 0.137 nan 8.270 nan 0.000 0.462 187 Q N 0.882 120.711 119.800 0.049 0.000 2.124 187 Q HA -0.167 4.174 4.340 0.001 0.000 0.202 187 Q C 1.629 177.646 176.000 0.029 0.000 0.977 187 Q CA 1.499 57.322 55.803 0.033 0.000 0.850 187 Q CB 0.043 28.797 28.738 0.026 0.000 0.901 187 Q HN 0.522 nan 8.270 nan 0.000 0.429 188 E N -0.197 120.022 120.200 0.032 0.000 2.047 188 E HA -0.100 4.251 4.350 0.001 0.000 0.191 188 E C 1.920 178.521 176.600 0.003 0.000 0.987 188 E CA 1.465 57.874 56.400 0.014 0.000 0.799 188 E CB -0.096 29.624 29.700 0.033 0.000 0.752 188 E HN 0.261 nan 8.360 nan 0.000 0.449 189 T N 1.713 116.279 114.554 0.019 0.000 2.929 189 T HA -0.127 4.224 4.350 0.001 0.000 0.271 189 T C 1.799 176.515 174.700 0.026 0.000 1.085 189 T CA 0.665 62.766 62.100 0.001 0.000 1.125 189 T CB -0.127 68.750 68.868 0.016 0.000 0.874 189 T HN 0.040 nan 8.240 nan 0.000 0.494 190 L N 0.858 122.117 121.223 0.060 0.000 2.044 190 L HA 0.098 4.439 4.340 0.001 0.000 0.205 190 L C 2.075 179.053 176.870 0.181 0.000 1.075 190 L CA 1.575 56.497 54.840 0.136 0.000 0.747 190 L CB -0.501 41.604 42.059 0.077 0.000 0.903 190 L HN 0.208 nan 8.230 nan 0.000 0.435 191 L N -1.176 120.096 121.223 0.082 0.000 2.093 191 L HA -0.161 4.180 4.340 0.001 0.000 0.208 191 L C 2.340 179.181 176.870 -0.048 0.000 1.085 191 L CA 1.576 56.448 54.840 0.053 0.000 0.755 191 L CB -1.267 40.791 42.059 -0.002 0.000 0.904 191 L HN 0.248 nan 8.230 nan 0.000 0.435 192 T N -1.151 113.318 114.554 -0.142 0.000 2.821 192 T HA -0.147 4.204 4.350 0.001 0.000 0.267 192 T C 1.940 176.321 174.700 -0.531 0.000 1.046 192 T CA 1.778 63.648 62.100 -0.383 0.000 1.139 192 T CB -0.231 68.379 68.868 -0.430 0.000 0.871 192 T HN 0.342 nan 8.240 nan 0.000 0.454 193 T N 1.975 116.379 114.554 -0.250 0.000 2.788 193 T HA -0.012 4.339 4.350 0.001 0.000 0.268 193 T C 2.406 176.994 174.700 -0.187 0.000 1.044 193 T CA 1.082 63.094 62.100 -0.146 0.000 1.139 193 T CB -0.482 68.446 68.868 0.100 0.000 0.867 193 T HN 0.432 nan 8.240 nan 0.000 0.454 194 A N 1.211 123.969 122.820 -0.103 0.000 1.902 194 A HA -0.032 4.289 4.320 0.001 0.000 0.217 194 A C 2.280 179.881 177.584 0.028 0.000 1.181 194 A CA 1.208 53.174 52.037 -0.118 0.000 0.623 194 A CB -0.773 18.314 19.000 0.144 0.000 0.818 194 A HN 0.519 nan 8.150 nan 0.000 0.443 195 I N -1.655 118.892 120.570 -0.037 0.000 2.179 195 I HA -0.265 3.906 4.170 0.001 0.000 0.242 195 I C 2.239 178.413 176.117 0.094 0.000 1.088 195 I CA 1.322 62.641 61.300 0.030 0.000 1.357 195 I CB -0.460 37.466 38.000 -0.124 0.000 1.051 195 I HN 0.353 nan 8.210 nan 0.000 0.409 196 Y N 0.906 121.075 120.300 -0.218 0.000 2.421 196 Y HA -0.172 4.379 4.550 0.001 0.000 0.292 196 Y C 2.482 178.394 175.900 0.021 0.000 1.136 196 Y CA 0.809 58.760 58.100 -0.250 0.000 1.255 196 Y CB -0.805 37.482 38.460 -0.288 0.000 0.991 196 Y HN 0.173 nan 8.280 nan 0.000 0.552 197 K N -0.974 119.424 120.400 -0.003 0.000 2.044 197 K HA -0.027 4.294 4.320 0.001 0.000 0.204 197 K C 1.310 177.644 176.600 -0.443 0.000 1.045 197 K CA 1.120 57.199 56.287 -0.346 0.000 0.951 197 K CB -0.134 31.890 32.500 -0.793 0.000 0.738 197 K HN 0.129 nan 8.250 nan 0.000 0.443 198 F N -0.790 119.145 119.950 -0.025 0.000 2.622 198 F HA 0.149 4.676 4.527 0.001 0.000 0.288 198 F C 0.930 176.789 175.800 0.098 0.000 1.120 198 F CA -0.349 57.654 58.000 0.005 0.000 1.423 198 F CB -0.238 38.727 39.000 -0.059 0.000 1.127 198 F HN 0.041 nan 8.300 nan 0.000 0.588 199 H N 2.145 121.393 119.070 0.298 0.000 2.815 199 H HA 0.063 4.620 4.556 0.001 0.000 0.350 199 H C -1.748 173.726 175.328 0.243 0.000 1.080 199 H CA -1.174 55.046 56.048 0.287 0.000 1.433 199 H CB 0.941 30.934 29.762 0.386 0.000 1.432 199 H HN -0.201 nan 8.280 nan 0.000 0.592 200 P HA -0.214 nan 4.420 nan 0.000 0.215 200 P C 0.994 178.332 177.300 0.064 0.000 1.157 200 P CA 1.611 64.630 63.100 -0.134 0.000 0.874 200 P CB 0.245 31.776 31.700 -0.282 0.000 0.790 201 E N -2.123 118.243 120.200 0.276 0.000 2.267 201 E HA -0.153 4.198 4.350 0.001 0.000 0.197 201 E C 1.363 177.732 176.600 -0.385 0.000 0.998 201 E CA 1.132 57.440 56.400 -0.153 0.000 0.830 201 E CB -0.325 29.070 29.700 -0.508 0.000 0.751 201 E HN 0.410 nan 8.360 nan 0.000 0.491 202 F N -0.751 119.375 119.950 0.295 0.000 2.619 202 F HA 0.281 4.808 4.527 0.001 0.000 0.281 202 F C 2.261 178.243 175.800 0.303 0.000 1.065 202 F CA 0.259 58.461 58.000 0.337 0.000 1.304 202 F CB -0.579 38.657 39.000 0.393 0.000 1.059 202 F HN -0.122 nan 8.300 nan 0.000 0.648 203 A N 0.614 123.637 122.820 0.337 0.000 1.917 203 A HA -0.199 4.122 4.320 0.001 0.000 0.219 203 A C 1.617 179.228 177.584 0.045 0.000 1.182 203 A CA 2.162 54.274 52.037 0.126 0.000 0.633 203 A CB -0.687 18.351 19.000 0.063 0.000 0.819 203 A HN 0.378 nan 8.150 nan 0.000 0.448 204 N N -0.423 118.311 118.700 0.057 0.000 2.235 204 N HA 0.326 5.067 4.740 0.001 0.000 0.209 204 N C -0.031 175.491 175.510 0.021 0.000 1.122 204 N CA 0.695 53.752 53.050 0.011 0.000 0.845 204 N CB 0.332 38.820 38.487 0.001 0.000 1.004 204 N HN 0.462 nan 8.380 nan 0.000 0.499 205 A N 0.675 123.547 122.820 0.087 0.000 2.306 205 A HA 0.335 4.656 4.320 0.001 0.000 0.314 205 A C 0.181 177.816 177.584 0.086 0.000 1.164 205 A CA -0.521 51.597 52.037 0.134 0.000 0.822 205 A CB 1.045 20.195 19.000 0.249 0.000 1.130 205 A HN 0.104 nan 8.150 nan 0.000 0.496 206 E N 1.027 121.276 120.200 0.082 0.000 2.223 206 E HA 0.481 4.832 4.350 0.001 0.000 0.282 206 E C -1.150 175.559 176.600 0.182 0.000 1.046 206 E CA 0.337 56.745 56.400 0.014 0.000 0.857 206 E CB 0.517 30.235 29.700 0.030 0.000 1.055 206 E HN 0.535 nan 8.360 nan 0.000 0.409 207 F N -0.380 119.574 119.950 0.007 0.000 2.769 207 F HA 0.460 4.987 4.527 0.001 0.000 0.313 207 F C -1.108 174.576 175.800 -0.195 0.000 1.146 207 F CA -1.375 56.611 58.000 -0.023 0.000 0.934 207 F CB 1.069 40.160 39.000 0.152 0.000 1.283 207 F HN 0.124 nan 8.300 nan 0.000 0.443 208 E N 1.165 121.268 120.200 -0.162 0.000 2.212 208 E HA 0.613 4.964 4.350 0.001 0.000 0.270 208 E C -1.092 175.168 176.600 -0.566 0.000 0.956 208 E CA -0.738 55.357 56.400 -0.508 0.000 0.825 208 E CB 1.605 30.718 29.700 -0.978 0.000 1.167 208 E HN 0.654 nan 8.360 nan 0.000 0.400 209 I N 4.633 124.985 120.570 -0.363 0.000 2.307 209 I HA 0.098 4.269 4.170 0.001 0.000 0.287 209 I C 0.175 176.215 176.117 -0.129 0.000 1.054 209 I CA -0.282 60.874 61.300 -0.240 0.000 1.218 209 I CB 0.417 38.363 38.000 -0.091 0.000 1.398 209 I HN 0.731 nan 8.210 nan 0.000 0.475 210 W N 5.353 126.682 121.300 0.048 0.000 2.402 210 W HA -0.100 4.561 4.660 0.001 0.000 0.286 210 W C 0.561 177.182 176.519 0.169 0.000 1.221 210 W CA 0.173 57.569 57.345 0.085 0.000 1.257 210 W CB 0.121 29.617 29.460 0.060 0.000 1.120 210 W HN 0.470 nan 8.180 nan 0.000 0.551 211 Y N -0.780 119.625 120.300 0.175 0.000 2.638 211 Y HA 0.456 5.007 4.550 0.001 0.000 0.334 211 Y C -0.040 175.884 175.900 0.040 0.000 1.182 211 Y CA -0.858 57.303 58.100 0.102 0.000 1.102 211 Y CB 0.487 38.998 38.460 0.084 0.000 1.343 211 Y HN 0.084 nan 8.280 nan 0.000 0.463 212 G N 3.403 111.684 108.800 -0.864 0.000 2.650 212 G HA2 0.355 4.316 3.960 0.001 0.000 0.686 212 G HA3 0.355 4.316 3.960 0.001 0.000 0.686 212 G C -1.900 172.885 174.900 -0.192 0.000 1.205 212 G CA -0.271 44.432 45.100 -0.662 0.000 0.781 212 G HN 1.374 nan 8.290 nan 0.000 0.648 213 D N 1.250 121.647 120.400 -0.005 0.000 2.400 213 D HA 0.403 5.044 4.640 0.001 0.000 0.197 213 D C -1.094 175.315 176.300 0.182 0.000 1.295 213 D CA -0.524 53.542 54.000 0.111 0.000 0.878 213 D CB 1.617 42.468 40.800 0.085 0.000 1.659 213 D HN 0.224 nan 8.370 nan 0.000 0.546 214 P HA -0.046 nan 4.420 nan 0.000 0.226 214 P C 0.072 177.398 177.300 0.044 0.000 1.146 214 P CA 0.679 63.843 63.100 0.106 0.000 0.773 214 P CB 0.465 32.248 31.700 0.139 0.000 0.772 215 D N -0.449 119.974 120.400 0.039 0.000 2.340 215 D HA 0.075 4.715 4.640 0.001 0.000 0.217 215 D C 0.803 177.071 176.300 -0.054 0.000 1.081 215 D CA 0.433 54.419 54.000 -0.022 0.000 0.842 215 D CB 0.336 41.133 40.800 -0.004 0.000 0.934 215 D HN 0.367 nan 8.370 nan 0.000 0.511 216 K N -0.205 120.144 120.400 -0.086 0.000 2.378 216 K HA 0.228 4.548 4.320 0.001 0.000 0.244 216 K C -0.041 176.385 176.600 -0.289 0.000 1.039 216 K CA -0.523 55.626 56.287 -0.229 0.000 0.863 216 K CB 2.345 34.624 32.500 -0.368 0.000 1.326 216 K HN -0.387 nan 8.250 nan 0.000 0.460 217 D N -0.755 119.452 120.400 -0.320 0.000 2.262 217 D HA 0.011 4.651 4.640 0.001 0.000 0.212 217 D C 0.085 176.309 176.300 -0.126 0.000 0.964 217 D CA 1.345 55.235 54.000 -0.183 0.000 0.875 217 D CB 0.285 41.024 40.800 -0.103 0.000 0.996 217 D HN 0.687 nan 8.370 nan 0.000 0.497 218 H N -1.810 117.250 119.070 -0.016 0.000 4.444 218 H HA -0.237 4.319 4.556 0.001 0.000 0.136 218 H C 1.567 176.901 175.328 0.009 0.000 0.754 218 H CA 1.262 57.314 56.048 0.006 0.000 1.246 218 H CB -1.680 28.085 29.762 0.005 0.000 0.823 218 H HN 0.355 nan 8.280 nan 0.000 0.476 219 G N 0.247 109.085 108.800 0.063 0.000 2.699 219 G HA2 -0.473 3.488 3.960 0.001 0.000 0.351 219 G HA3 -0.473 3.488 3.960 0.001 0.000 0.351 219 G C 1.312 176.227 174.900 0.025 0.000 1.191 219 G CA 2.146 47.261 45.100 0.025 0.000 0.953 219 G HN 0.569 nan 8.290 nan 0.000 0.557 220 S N 0.801 116.517 115.700 0.026 0.000 2.593 220 S HA 0.397 4.868 4.470 0.001 0.000 0.217 220 S C 0.891 175.519 174.600 0.048 0.000 0.966 220 S CA 0.697 58.909 58.200 0.020 0.000 0.914 220 S CB 0.267 63.471 63.200 0.006 0.000 0.776 220 S HN 0.567 nan 8.310 nan 0.000 0.523 221 S N 3.254 119.008 115.700 0.091 0.000 2.448 221 S HA 0.404 4.875 4.470 0.001 0.000 0.279 221 S C 0.283 174.957 174.600 0.124 0.000 1.195 221 S CA -0.481 57.793 58.200 0.124 0.000 1.051 221 S CB 0.544 63.882 63.200 0.229 0.000 0.948 221 S HN 0.558 nan 8.310 nan 0.000 0.493 222 T N 1.828 116.437 114.554 0.093 0.000 2.912 222 T HA 0.716 5.066 4.350 0.001 0.000 0.299 222 T C -0.900 173.849 174.700 0.082 0.000 1.052 222 T CA -0.824 61.335 62.100 0.098 0.000 0.996 222 T CB 1.100 70.051 68.868 0.137 0.000 1.070 222 T HN 0.423 nan 8.240 nan 0.000 0.465 223 L N 1.409 122.690 121.223 0.097 0.000 2.455 223 L HA 0.616 4.957 4.340 0.001 0.000 0.264 223 L C -1.141 175.792 176.870 0.105 0.000 0.968 223 L CA -0.608 54.284 54.840 0.086 0.000 0.827 223 L CB 2.252 44.371 42.059 0.100 0.000 1.317 223 L HN 0.881 nan 8.230 nan 0.000 0.407 224 E N 1.815 122.087 120.200 0.120 0.000 2.272 224 E HA 0.257 4.607 4.350 0.001 0.000 0.269 224 E C 0.454 177.098 176.600 0.074 0.000 0.877 224 E CA -0.332 56.142 56.400 0.122 0.000 0.755 224 E CB 2.234 32.069 29.700 0.226 0.000 1.192 224 E HN 0.833 nan 8.360 nan 0.000 0.422 225 G N 2.581 111.397 108.800 0.026 0.000 2.597 225 G HA2 -0.348 3.613 3.960 0.001 0.000 0.222 225 G HA3 -0.348 3.613 3.960 0.001 0.000 0.222 225 G C 1.275 176.195 174.900 0.034 0.000 1.135 225 G CA 1.178 46.293 45.100 0.025 0.000 0.759 225 G HN 0.661 nan 8.290 nan 0.000 0.595 226 G N -0.067 108.693 108.800 -0.067 0.000 2.479 226 G HA2 -0.119 3.842 3.960 0.001 0.000 0.220 226 G HA3 -0.119 3.842 3.960 0.001 0.000 0.220 226 G C 1.348 176.343 174.900 0.160 0.000 1.115 226 G CA 1.188 46.295 45.100 0.011 0.000 0.757 226 G HN 0.411 nan 8.290 nan 0.000 0.560 227 D N -0.553 119.946 120.400 0.166 0.000 2.354 227 D HA 0.140 4.780 4.640 0.001 0.000 0.209 227 D C 1.148 177.526 176.300 0.131 0.000 1.015 227 D CA 0.102 54.198 54.000 0.161 0.000 0.867 227 D CB 0.834 41.716 40.800 0.137 0.000 0.933 227 D HN 0.141 nan 8.370 nan 0.000 0.520 231 I N -1.274 119.254 120.570 -0.071 0.000 3.291 231 I HA 0.450 4.621 4.170 0.001 0.000 0.279 231 I C 0.757 176.849 176.117 -0.043 0.000 1.294 231 I CA 0.843 62.058 61.300 -0.141 0.000 1.428 231 I CB -0.299 37.616 38.000 -0.142 0.000 1.070 231 I HN 0.638 nan 8.210 nan 0.000 0.478 232 G N 1.530 110.427 108.800 0.162 0.000 2.525 232 G HA2 -0.201 3.760 3.960 0.001 0.000 0.685 232 G HA3 -0.201 3.760 3.960 0.001 0.000 0.685 232 G C -0.092 174.928 174.900 0.200 0.000 1.290 232 G CA -0.279 44.970 45.100 0.249 0.000 0.915 232 G HN 0.429 nan 8.290 nan 0.000 0.548 233 N N -0.911 117.862 118.700 0.122 0.000 2.725 233 N HA 0.067 4.808 4.740 0.001 0.000 0.249 233 N C 1.833 177.367 175.510 0.040 0.000 1.103 233 N CA 3.116 56.205 53.050 0.065 0.000 0.707 233 N CB -1.030 37.495 38.487 0.064 0.000 1.043 233 N HN 2.673 nan 8.380 nan 0.000 0.553 234 G N -2.968 105.814 108.800 -0.030 0.000 2.175 234 G HA2 -0.312 3.649 3.960 0.001 0.000 0.265 234 G HA3 -0.312 3.649 3.960 0.001 0.000 0.265 234 G C 0.161 175.123 174.900 0.104 0.000 0.979 234 G CA 0.621 45.663 45.100 -0.097 0.000 0.663 234 G HN 0.639 nan 8.290 nan 0.000 0.533 235 V N -0.024 120.016 119.914 0.210 0.000 2.612 235 V HA 0.725 4.846 4.120 0.001 0.000 0.301 235 V C 0.391 176.637 176.094 0.254 0.000 1.046 235 V CA -0.668 61.758 62.300 0.211 0.000 0.946 235 V CB 2.030 33.940 31.823 0.145 0.000 1.003 235 V HN 0.332 nan 8.190 nan 0.000 0.459 236 V N 4.869 124.890 119.914 0.179 0.000 2.623 236 V HA 0.464 4.584 4.120 0.001 0.000 0.304 236 V C -0.505 175.653 176.094 0.107 0.000 1.054 236 V CA -0.536 61.826 62.300 0.104 0.000 0.882 236 V CB 1.821 33.669 31.823 0.042 0.000 1.002 236 V HN 0.617 nan 8.190 nan 0.000 0.424 237 L N 5.651 126.950 121.223 0.126 0.000 2.289 237 L HA 0.643 4.983 4.340 0.001 0.000 0.285 237 L C -0.693 176.253 176.870 0.127 0.000 1.049 237 L CA -0.321 54.623 54.840 0.173 0.000 0.804 237 L CB 1.344 43.571 42.059 0.279 0.000 1.195 237 L HN 0.490 nan 8.230 nan 0.000 0.428 238 I N 2.368 122.997 120.570 0.098 0.000 2.500 238 I HA 0.339 4.510 4.170 0.001 0.000 0.286 238 I C 0.612 176.749 176.117 0.032 0.000 1.063 238 I CA -0.413 60.919 61.300 0.053 0.000 1.062 238 I CB 1.912 39.912 38.000 0.001 0.000 1.223 238 I HN 0.643 nan 8.210 nan 0.000 0.435 242 E N 0.225 120.286 120.200 -0.231 0.000 2.265 242 E HA -0.022 4.329 4.350 0.001 0.000 0.196 242 E C 2.127 178.445 176.600 -0.472 0.000 0.996 242 E CA 0.722 56.931 56.400 -0.319 0.000 0.832 242 E CB 0.129 29.634 29.700 -0.325 0.000 0.756 242 E HN 0.299 nan 8.360 nan 0.000 0.491 243 R N -0.380 119.884 120.500 -0.392 0.000 2.344 243 R HA 0.245 4.586 4.340 0.001 0.000 0.209 243 R C 0.300 176.546 176.300 -0.089 0.000 0.886 243 R CA 0.084 55.993 56.100 -0.320 0.000 1.040 243 R CB 0.804 30.933 30.300 -0.284 0.000 1.114 243 R HN -0.142 nan 8.270 nan 0.000 0.547 244 S N 1.335 116.990 115.700 -0.075 0.000 2.596 244 S HA 0.297 4.767 4.470 0.001 0.000 0.318 244 S C -0.189 174.381 174.600 -0.049 0.000 1.097 244 S CA -0.568 57.619 58.200 -0.021 0.000 1.080 244 S CB 2.039 65.240 63.200 0.001 0.000 0.991 244 S HN 0.240 nan 8.310 nan 0.000 0.471 245 S N 2.721 118.401 115.700 -0.033 0.000 2.654 245 S HA 0.371 4.841 4.470 0.001 0.000 0.283 245 S C 1.266 175.819 174.600 -0.077 0.000 1.180 245 S CA -0.975 57.197 58.200 -0.048 0.000 1.021 245 S CB 0.933 64.124 63.200 -0.015 0.000 1.018 245 S HN 0.819 nan 8.310 nan 0.000 0.532 246 R N 1.064 121.508 120.500 -0.094 0.000 2.127 246 R HA -0.167 4.174 4.340 0.001 0.000 0.238 246 R C 1.647 177.874 176.300 -0.123 0.000 1.134 246 R CA 1.564 57.589 56.100 -0.125 0.000 0.975 246 R CB -0.799 29.416 30.300 -0.142 0.000 0.865 246 R HN 0.660 nan 8.270 nan 0.000 0.447 247 Q N 1.160 120.908 119.800 -0.086 0.000 2.084 247 Q HA -0.052 4.288 4.340 0.001 0.000 0.202 247 Q C 2.311 178.264 176.000 -0.078 0.000 0.978 247 Q CA 2.196 57.959 55.803 -0.067 0.000 0.844 247 Q CB -0.204 28.522 28.738 -0.020 0.000 0.898 247 Q HN 0.547 nan 8.270 nan 0.000 0.426 248 A N 0.351 123.122 122.820 -0.083 0.000 1.854 248 A HA -0.111 4.210 4.320 0.001 0.000 0.214 248 A C 2.092 179.450 177.584 -0.376 0.000 1.192 248 A CA 1.032 52.956 52.037 -0.189 0.000 0.611 248 A CB -0.665 18.285 19.000 -0.082 0.000 0.832 248 A HN 0.322 nan 8.150 nan 0.000 0.442 249 I N 0.096 120.514 120.570 -0.252 0.000 2.194 249 I HA -0.288 3.883 4.170 0.001 0.000 0.246 249 I C 2.662 178.615 176.117 -0.274 0.000 1.093 249 I CA 1.320 62.470 61.300 -0.250 0.000 1.355 249 I CB -0.639 37.264 38.000 -0.163 0.000 1.046 249 I HN 0.415 nan 8.210 nan 0.000 0.413 250 G N -0.178 108.481 108.800 -0.235 0.000 2.418 250 G HA2 -0.241 3.720 3.960 0.001 0.000 0.217 250 G HA3 -0.241 3.720 3.960 0.001 0.000 0.217 250 G C 1.571 176.330 174.900 -0.235 0.000 1.158 250 G CA 0.427 45.393 45.100 -0.224 0.000 0.771 250 G HN 0.423 nan 8.290 nan 0.000 0.545 251 Q N -0.311 119.340 119.800 -0.248 0.000 2.119 251 Q HA -0.005 4.336 4.340 0.001 0.000 0.201 251 Q C 2.812 178.632 176.000 -0.300 0.000 0.972 251 Q CA 0.967 56.653 55.803 -0.194 0.000 0.847 251 Q CB -0.132 28.563 28.738 -0.072 0.000 0.903 251 Q HN 0.385 nan 8.270 nan 0.000 0.433 252 V N 0.844 120.435 119.914 -0.539 0.000 2.358 252 V HA -0.255 3.866 4.120 0.001 0.000 0.246 252 V C 2.221 178.092 176.094 -0.372 0.000 1.047 252 V CA 1.819 63.844 62.300 -0.457 0.000 1.035 252 V CB -0.792 30.735 31.823 -0.493 0.000 0.658 252 V HN 0.387 nan 8.190 nan 0.000 0.452 253 A N -0.854 121.701 122.820 -0.441 0.000 1.898 253 A HA -0.293 4.028 4.320 0.001 0.000 0.216 253 A C 2.238 179.327 177.584 -0.825 0.000 1.181 253 A CA 2.021 53.621 52.037 -0.728 0.000 0.620 253 A CB -0.542 18.074 19.000 -0.640 0.000 0.819 253 A HN 0.590 nan 8.150 nan 0.000 0.442 254 Q N -0.404 119.175 119.800 -0.368 0.000 2.124 254 Q HA -0.170 4.171 4.340 0.001 0.000 0.202 254 Q C 2.285 178.264 176.000 -0.036 0.000 0.977 254 Q CA 1.900 57.645 55.803 -0.096 0.000 0.850 254 Q CB -0.201 28.538 28.738 0.001 0.000 0.901 254 Q HN 0.638 nan 8.270 nan 0.000 0.429 255 S N -0.189 115.476 115.700 -0.059 0.000 2.355 255 S HA -0.089 4.382 4.470 0.001 0.000 0.222 255 S C 1.929 176.534 174.600 0.008 0.000 1.031 255 S CA 0.918 59.154 58.200 0.060 0.000 0.993 255 S CB -0.262 63.035 63.200 0.160 0.000 0.859 255 S HN 0.476 nan 8.310 nan 0.000 0.453 256 L N 0.222 121.308 121.223 -0.228 0.000 2.083 256 L HA -0.062 4.279 4.340 0.001 0.000 0.209 256 L C 2.368 179.219 176.870 -0.031 0.000 1.083 256 L CA 1.097 55.710 54.840 -0.379 0.000 0.752 256 L CB -0.608 41.121 42.059 -0.550 0.000 0.899 256 L HN 0.307 nan 8.230 nan 0.000 0.433 257 F N 0.227 120.135 119.950 -0.070 0.000 2.113 257 F HA -0.101 4.427 4.527 0.001 0.000 0.297 257 F C 2.667 178.473 175.800 0.010 0.000 1.103 257 F CA 0.677 58.662 58.000 -0.026 0.000 1.248 257 F CB -1.425 37.575 39.000 -0.001 0.000 0.999 257 F HN 0.008 nan 8.300 nan 0.000 0.475 258 A N -0.380 122.584 122.820 0.241 0.000 2.024 258 A HA -0.212 4.109 4.320 0.001 0.000 0.220 258 A C 1.935 179.614 177.584 0.159 0.000 1.164 258 A CA 1.728 53.868 52.037 0.172 0.000 0.643 258 A CB -0.583 18.509 19.000 0.154 0.000 0.806 258 A HN 0.242 nan 8.150 nan 0.000 0.451 259 K N -1.659 118.848 120.400 0.179 0.000 2.372 259 K HA 0.332 4.653 4.320 0.001 0.000 0.200 259 K C 1.035 177.731 176.600 0.158 0.000 1.022 259 K CA 0.660 57.069 56.287 0.203 0.000 1.125 259 K CB 0.169 32.887 32.500 0.363 0.000 0.855 259 K HN 0.600 nan 8.250 nan 0.000 0.524 260 G N 0.664 109.537 108.800 0.121 0.000 2.175 260 G HA2 -0.368 3.593 3.960 0.001 0.000 0.265 260 G HA3 -0.368 3.593 3.960 0.001 0.000 0.265 260 G C 1.044 175.973 174.900 0.049 0.000 0.979 260 G CA 0.515 45.662 45.100 0.079 0.000 0.663 260 G HN 0.391 nan 8.290 nan 0.000 0.533 261 A N -0.990 121.842 122.820 0.019 0.000 2.172 261 A HA 0.623 4.944 4.320 0.001 0.000 0.216 261 A C 1.432 178.950 177.584 -0.111 0.000 1.154 261 A CA 2.033 54.031 52.037 -0.064 0.000 0.701 261 A CB -0.114 18.652 19.000 -0.390 0.000 0.789 261 A HN 2.312 nan 8.150 nan 0.000 0.465 262 A N -1.668 121.153 122.820 0.000 0.000 2.604 262 A HA 0.625 4.946 4.320 0.001 0.000 0.295 262 A C 0.049 177.724 177.584 0.152 0.000 1.067 262 A CA -0.241 51.838 52.037 0.070 0.000 0.683 262 A CB 0.552 19.651 19.000 0.164 0.000 1.281 262 A HN 0.123 nan 8.150 nan 0.000 0.407 263 E N -0.194 120.053 120.200 0.079 0.000 2.251 263 E HA 0.132 4.483 4.350 0.001 0.000 0.194 263 E C 0.619 177.219 176.600 0.001 0.000 0.964 263 E CA 0.405 56.789 56.400 -0.027 0.000 0.868 263 E CB 0.552 30.231 29.700 -0.035 0.000 0.828 263 E HN 0.509 nan 8.360 nan 0.000 0.481 264 R N 0.260 120.869 120.500 0.182 0.000 2.668 264 R HA 0.419 4.760 4.340 0.001 0.000 0.272 264 R C -1.959 174.517 176.300 0.293 0.000 1.019 264 R CA -0.460 55.783 56.100 0.237 0.000 0.894 264 R CB 2.059 32.434 30.300 0.125 0.000 1.228 264 R HN -0.149 nan 8.270 nan 0.000 0.460 265 V N 5.298 125.395 119.914 0.306 0.000 2.444 265 V HA 0.455 4.576 4.120 0.001 0.000 0.294 265 V C -0.304 175.886 176.094 0.160 0.000 1.022 265 V CA -0.620 61.780 62.300 0.167 0.000 0.850 265 V CB 1.773 33.618 31.823 0.037 0.000 0.992 265 V HN 0.635 nan 8.190 nan 0.000 0.426 266 I N 5.347 126.006 120.570 0.148 0.000 2.312 266 I HA 0.315 4.485 4.170 0.001 0.000 0.290 266 I C -0.175 176.045 176.117 0.172 0.000 1.008 266 I CA -0.602 60.800 61.300 0.169 0.000 1.226 266 I CB 1.727 39.830 38.000 0.171 0.000 1.371 266 I HN 0.283 nan 8.210 nan 0.000 0.468 267 V N 6.703 126.728 119.914 0.184 0.000 2.405 267 V HA 0.264 4.385 4.120 0.001 0.000 0.264 267 V C 0.775 176.972 176.094 0.172 0.000 1.048 267 V CA -0.481 61.913 62.300 0.156 0.000 0.966 267 V CB 0.889 32.807 31.823 0.158 0.000 1.015 267 V HN 0.813 nan 8.190 nan 0.000 0.477 268 A N 4.633 127.480 122.820 0.045 0.000 2.415 268 A HA 0.613 4.934 4.320 0.001 0.000 0.309 268 A C 0.855 178.364 177.584 -0.125 0.000 1.356 268 A CA -0.022 51.907 52.037 -0.181 0.000 0.998 268 A CB 0.018 18.704 19.000 -0.522 0.000 1.145 268 A HN 0.977 nan 8.150 nan 0.000 0.545 269 G N 2.626 111.423 108.800 -0.004 0.000 2.372 269 G HA2 0.481 4.441 3.960 0.001 0.000 0.286 269 G HA3 0.481 4.441 3.960 0.001 0.000 0.286 269 G C -0.178 174.684 174.900 -0.064 0.000 1.153 269 G CA -0.360 44.765 45.100 0.042 0.000 0.985 269 G HN 0.701 nan 8.290 nan 0.000 0.429 270 L N 4.952 126.123 121.223 -0.087 0.000 2.305 270 L HA 0.353 4.694 4.340 0.001 0.000 0.281 270 L C -1.379 175.456 176.870 -0.059 0.000 1.085 270 L CA -1.762 53.021 54.840 -0.096 0.000 0.813 270 L CB 1.313 43.312 42.059 -0.100 0.000 1.157 270 L HN 0.397 nan 8.230 nan 0.000 0.436 271 P HA 0.336 nan 4.420 nan 0.000 0.271 271 P C -0.787 176.495 177.300 -0.029 0.000 1.218 271 P CA -0.319 62.764 63.100 -0.029 0.000 0.780 271 P CB 1.437 33.121 31.700 -0.027 0.000 0.901 279 L N 1.466 122.782 121.223 0.155 0.000 2.051 279 L HA -0.188 4.153 4.340 0.001 0.000 0.214 279 L C 1.866 178.854 176.870 0.197 0.000 1.076 279 L CA 2.679 57.599 54.840 0.133 0.000 0.758 279 L CB -0.458 41.680 42.059 0.131 0.000 0.890 279 L HN 0.892 nan 8.230 nan 0.000 0.433 280 D N -2.353 118.155 120.400 0.181 0.000 2.371 280 D HA -0.139 4.501 4.640 0.001 0.000 0.221 280 D C 1.672 177.999 176.300 0.044 0.000 0.986 280 D CA 1.205 55.258 54.000 0.088 0.000 0.899 280 D CB -0.682 40.170 40.800 0.087 0.000 0.902 280 D HN 0.566 nan 8.370 nan 0.000 0.530 281 T N -2.174 112.427 114.554 0.079 0.000 3.065 281 T HA 0.066 4.417 4.350 0.001 0.000 0.252 281 T C 1.695 176.405 174.700 0.017 0.000 1.099 281 T CA 0.663 62.778 62.100 0.026 0.000 1.063 281 T CB -0.096 68.787 68.868 0.025 0.000 0.948 281 T HN 0.132 nan 8.240 nan 0.000 0.506 282 V N -3.043 116.930 119.914 0.099 0.000 3.477 282 V HA 0.612 4.733 4.120 0.001 0.000 0.297 282 V C -0.157 176.101 176.094 0.273 0.000 1.433 282 V CA -0.808 61.602 62.300 0.185 0.000 1.052 282 V CB -0.514 31.459 31.823 0.251 0.000 0.895 282 V HN 0.366 nan 8.190 nan 0.000 0.438 283 F N 0.467 120.424 119.950 0.012 0.000 2.605 283 F HA 0.782 5.310 4.527 0.002 0.000 0.320 283 F C -0.932 174.820 175.800 -0.081 0.000 1.159 283 F CA -0.191 57.804 58.000 -0.009 0.000 0.999 283 F CB 1.929 40.972 39.000 0.072 0.000 1.258 283 F HN -0.072 nan 8.300 nan 0.000 0.464 284 S N 4.769 120.005 115.700 -0.772 0.000 2.541 284 S HA 0.612 5.083 4.470 0.001 0.000 0.271 284 S C -1.385 172.777 174.600 -0.730 0.000 1.133 284 S CA -0.540 57.276 58.200 -0.641 0.000 0.876 284 S CB 1.417 64.396 63.200 -0.368 0.000 1.105 284 S HN 0.472 nan 8.310 nan 0.000 0.470 285 F N 0.549 120.230 119.950 -0.450 0.000 2.375 285 F HA 0.376 4.903 4.527 0.001 0.000 0.333 285 F C 1.121 176.810 175.800 -0.185 0.000 1.104 285 F CA -0.199 57.625 58.000 -0.293 0.000 1.149 285 F CB 0.978 39.868 39.000 -0.183 0.000 1.190 285 F HN 0.648 nan 8.300 nan 0.000 0.533 286 C N -0.360 118.959 119.300 0.032 0.000 3.836 286 C HA 0.289 4.749 4.460 0.001 0.000 0.470 286 C C -0.260 174.748 174.990 0.030 0.000 1.496 286 C CA -0.068 58.950 59.018 0.001 0.000 2.135 286 C CB -0.036 27.668 27.740 -0.060 0.000 3.162 286 C HN 0.825 nan 8.230 nan 0.000 0.666 287 D N -0.688 119.753 120.400 0.068 0.000 2.665 287 D HA 0.184 4.824 4.640 0.001 0.000 0.287 287 D C 0.623 176.981 176.300 0.096 0.000 1.266 287 D CA -0.635 53.397 54.000 0.053 0.000 0.830 287 D CB 0.896 41.704 40.800 0.013 0.000 1.356 287 D HN -0.093 nan 8.370 nan 0.000 0.437 288 R N 0.249 120.774 120.500 0.042 0.000 2.140 288 R HA -0.195 4.146 4.340 0.001 0.000 0.250 288 R C 0.384 176.729 176.300 0.075 0.000 1.150 288 R CA 2.519 58.635 56.100 0.027 0.000 0.966 288 R CB -0.075 30.210 30.300 -0.026 0.000 0.869 288 R HN 0.493 nan 8.270 nan 0.000 0.445 289 D N -0.919 119.513 120.400 0.052 0.000 2.650 289 D HA 0.071 4.712 4.640 0.001 0.000 0.265 289 D C -0.173 176.130 176.300 0.006 0.000 1.339 289 D CA -0.240 53.786 54.000 0.044 0.000 0.816 289 D CB -0.073 40.727 40.800 0.000 0.000 1.091 289 D HN 0.141 nan 8.370 nan 0.000 0.483 290 L N 1.254 122.476 121.223 -0.002 0.000 2.386 290 L HA 0.623 4.964 4.340 0.001 0.000 0.271 290 L C -1.263 175.485 176.870 -0.202 0.000 0.993 290 L CA -0.817 53.974 54.840 -0.082 0.000 0.819 290 L CB 2.080 44.104 42.059 -0.057 0.000 1.294 290 L HN -0.006 nan 8.230 nan 0.000 0.414 291 V N 0.321 120.072 119.914 -0.272 0.000 3.049 291 V HA 0.692 4.813 4.120 0.001 0.000 0.309 291 V C -0.177 175.748 176.094 -0.283 0.000 1.148 291 V CA -0.514 61.520 62.300 -0.443 0.000 0.990 291 V CB 1.684 33.080 31.823 -0.713 0.000 1.039 291 V HN 0.849 nan 8.190 nan 0.000 0.430 292 T N 0.118 114.493 114.554 -0.298 0.000 2.934 292 T HA 0.869 5.220 4.350 0.001 0.000 0.283 292 T C -0.509 174.127 174.700 -0.106 0.000 1.005 292 T CA -0.731 61.265 62.100 -0.174 0.000 1.041 292 T CB 1.750 70.520 68.868 -0.164 0.000 1.042 292 T HN 1.327 nan 8.240 nan 0.000 0.505 293 V N 1.405 121.321 119.914 0.003 0.000 3.098 293 V HA 0.445 4.565 4.120 0.001 0.000 0.294 293 V C -1.743 174.459 176.094 0.179 0.000 1.351 293 V CA -1.050 61.324 62.300 0.124 0.000 0.999 293 V CB 2.365 34.267 31.823 0.131 0.000 1.104 293 V HN 0.954 nan 8.190 nan 0.000 0.438 294 F N 7.607 127.588 119.950 0.051 0.000 2.329 294 F HA 0.546 5.073 4.527 0.001 0.000 0.362 294 F C -1.689 174.142 175.800 0.052 0.000 1.113 294 F CA -2.584 55.444 58.000 0.047 0.000 1.212 294 F CB 1.403 40.437 39.000 0.057 0.000 1.509 294 F HN 0.344 nan 8.300 nan 0.000 0.546 295 P HA -0.296 nan 4.420 nan 0.000 0.219 295 P C 1.517 178.648 177.300 -0.282 0.000 1.153 295 P CA 1.840 64.851 63.100 -0.147 0.000 0.865 295 P CB 0.191 31.830 31.700 -0.101 0.000 0.788 296 E N -0.882 118.954 120.200 -0.606 0.000 2.085 296 E HA -0.159 4.192 4.350 0.001 0.000 0.194 296 E C 1.693 178.064 176.600 -0.382 0.000 0.994 296 E CA 1.271 57.321 56.400 -0.585 0.000 0.801 296 E CB -0.207 28.909 29.700 -0.973 0.000 0.743 296 E HN 0.022 nan 8.360 nan 0.000 0.453 297 V N -0.413 119.288 119.914 -0.356 0.000 2.374 297 V HA -0.143 3.978 4.120 0.001 0.000 0.241 297 V C 2.263 178.320 176.094 -0.061 0.000 1.034 297 V CA 0.934 63.193 62.300 -0.068 0.000 1.037 297 V CB -0.007 31.913 31.823 0.162 0.000 0.682 297 V HN 0.156 nan 8.190 nan 0.000 0.463 298 V N 1.902 121.802 119.914 -0.023 0.000 2.439 298 V HA -0.323 3.797 4.120 0.001 0.000 0.253 298 V C 2.411 178.498 176.094 -0.010 0.000 1.074 298 V CA 2.534 64.828 62.300 -0.009 0.000 1.076 298 V CB -1.092 30.794 31.823 0.106 0.000 0.664 298 V HN 0.784 nan 8.190 nan 0.000 0.461 299 K N -0.228 120.153 120.400 -0.032 0.000 2.486 299 K HA -0.053 4.268 4.320 0.001 0.000 0.194 299 K C 1.266 177.844 176.600 -0.036 0.000 1.033 299 K CA 1.016 57.289 56.287 -0.023 0.000 1.004 299 K CB 0.047 32.524 32.500 -0.040 0.000 0.798 299 K HN 0.364 nan 8.250 nan 0.000 0.495 300 E N 0.877 121.043 120.200 -0.057 0.000 2.498 300 E HA 0.201 4.552 4.350 0.001 0.000 0.203 300 E C 0.306 176.861 176.600 -0.075 0.000 1.013 300 E CA -0.187 56.179 56.400 -0.057 0.000 0.927 300 E CB 0.359 30.025 29.700 -0.056 0.000 1.012 300 E HN 0.332 nan 8.360 nan 0.000 0.482 301 I N 1.679 122.180 120.570 -0.115 0.000 2.692 301 I HA -0.037 4.134 4.170 0.001 0.000 0.284 301 I C 0.139 176.180 176.117 -0.127 0.000 1.159 301 I CA -0.038 61.144 61.300 -0.198 0.000 1.423 301 I CB 0.844 38.560 38.000 -0.473 0.000 1.380 301 I HN -0.298 nan 8.210 nan 0.000 0.580 302 V N 8.451 128.299 119.914 -0.110 0.000 2.347 302 V HA 0.320 4.440 4.120 0.001 0.000 0.280 302 V C -2.131 173.847 176.094 -0.194 0.000 1.021 302 V CA -1.557 60.654 62.300 -0.149 0.000 0.847 302 V CB 1.379 33.130 31.823 -0.120 0.000 0.990 302 V HN 0.592 nan 8.190 nan 0.000 0.444 303 P HA 0.495 nan 4.420 nan 0.000 0.290 303 P C -1.290 175.795 177.300 -0.359 0.000 1.276 303 P CA -0.400 62.652 63.100 -0.080 0.000 0.808 303 P CB 0.959 32.731 31.700 0.121 0.000 0.966 304 F N 0.245 120.231 119.950 0.060 0.000 2.529 304 F HA 0.347 4.875 4.527 0.001 0.000 0.320 304 F C 0.794 176.633 175.800 0.065 0.000 1.118 304 F CA -0.473 57.557 58.000 0.049 0.000 0.915 304 F CB 2.112 41.130 39.000 0.029 0.000 1.161 304 F HN 0.123 nan 8.300 nan 0.000 0.445 305 S N 3.162 118.994 115.700 0.220 0.000 2.462 305 S HA 0.663 5.133 4.470 0.001 0.000 0.294 305 S C -1.257 173.459 174.600 0.194 0.000 1.144 305 S CA -0.427 57.876 58.200 0.172 0.000 1.088 305 S CB 0.926 64.191 63.200 0.109 0.000 1.009 305 S HN 0.456 nan 8.310 nan 0.000 0.484 306 L N 5.390 126.738 121.223 0.208 0.000 2.343 306 L HA 0.624 4.965 4.340 0.001 0.000 0.278 306 L C -0.664 176.404 176.870 0.331 0.000 0.996 306 L CA -0.050 54.941 54.840 0.251 0.000 0.831 306 L CB 1.120 43.311 42.059 0.220 0.000 1.232 306 L HN 0.639 nan 8.230 nan 0.000 0.413 307 R N 4.249 124.869 120.500 0.199 0.000 2.854 307 R HA 0.655 4.996 4.340 0.001 0.000 0.271 307 R C -2.580 173.541 176.300 -0.299 0.000 0.994 307 R CA -1.977 54.066 56.100 -0.095 0.000 0.945 307 R CB 1.277 31.520 30.300 -0.094 0.000 1.194 307 R HN 0.374 nan 8.270 nan 0.000 0.476 308 P HA 0.013 nan 4.420 nan 0.000 0.267 308 P C -1.145 176.023 177.300 -0.221 0.000 1.209 308 P CA 0.301 63.046 63.100 -0.592 0.000 0.763 308 P CB 0.479 31.752 31.700 -0.712 0.000 0.816 309 D N 4.052 124.399 120.400 -0.088 0.000 2.476 309 D HA 0.260 4.901 4.640 0.001 0.000 0.251 309 D C -2.076 174.196 176.300 -0.047 0.000 1.291 309 D CA -2.273 51.689 54.000 -0.063 0.000 0.939 309 D CB 1.177 41.946 40.800 -0.051 0.000 1.221 309 D HN 0.006 nan 8.370 nan 0.000 0.567 310 P HA -0.060 nan 4.420 nan 0.000 0.222 310 P C 0.819 178.097 177.300 -0.036 0.000 1.147 310 P CA 0.743 63.825 63.100 -0.030 0.000 0.790 310 P CB 0.252 31.936 31.700 -0.027 0.000 0.780 311 S N -2.340 113.330 115.700 -0.050 0.000 2.679 311 S HA 0.214 4.684 4.470 0.001 0.000 0.233 311 S C 0.525 175.073 174.600 -0.086 0.000 0.951 311 S CA -0.394 57.773 58.200 -0.055 0.000 0.973 311 S CB -0.778 62.393 63.200 -0.048 0.000 0.778 311 S HN -0.030 nan 8.310 nan 0.000 0.477 312 S N 0.728 116.361 115.700 -0.111 0.000 2.526 312 S HA 0.620 5.091 4.470 0.001 0.000 0.293 312 S C -2.111 172.386 174.600 -0.171 0.000 1.092 312 S CA -1.449 56.627 58.200 -0.206 0.000 0.980 312 S CB 1.383 64.377 63.200 -0.343 0.000 1.048 312 S HN 0.045 nan 8.310 nan 0.000 0.483 313 P HA -0.129 nan 4.420 nan 0.000 0.215 313 P C 0.640 177.958 177.300 0.029 0.000 1.163 313 P CA 1.533 64.599 63.100 -0.057 0.000 0.894 313 P CB -0.144 31.536 31.700 -0.033 0.000 0.791 314 Y N -2.193 118.128 120.300 0.035 0.000 2.471 314 Y HA 0.493 5.043 4.550 0.001 0.000 0.286 314 Y C 1.125 177.064 175.900 0.064 0.000 1.188 314 Y CA -0.506 57.621 58.100 0.044 0.000 1.286 314 Y CB -1.068 37.414 38.460 0.037 0.000 1.072 314 Y HN 0.007 nan 8.280 nan 0.000 0.517 318 I N 0.738 121.415 120.570 0.178 0.000 2.569 318 I HA 0.588 4.759 4.170 0.001 0.000 0.296 318 I C -0.976 175.245 176.117 0.174 0.000 1.028 318 I CA -0.688 60.719 61.300 0.179 0.000 1.082 318 I CB 1.127 39.223 38.000 0.160 0.000 1.264 318 I HN 0.467 nan 8.210 nan 0.000 0.429 319 R N 6.333 126.951 120.500 0.197 0.000 2.574 319 R HA 0.389 4.729 4.340 0.001 0.000 0.288 319 R C -0.943 175.461 176.300 0.175 0.000 1.004 319 R CA -0.899 55.297 56.100 0.160 0.000 0.895 319 R CB 1.720 32.073 30.300 0.088 0.000 1.191 319 R HN 0.678 nan 8.270 nan 0.000 0.444 320 R N 1.698 122.276 120.500 0.129 0.000 2.491 320 R HA 0.086 4.426 4.340 0.001 0.000 0.283 320 R C -0.248 175.959 176.300 -0.156 0.000 1.072 320 R CA -0.107 55.887 56.100 -0.178 0.000 1.048 320 R CB 0.757 30.944 30.300 -0.189 0.000 0.983 320 R HN 0.388 nan 8.270 nan 0.000 0.450 321 E N 2.800 122.865 120.200 -0.225 0.000 2.343 321 E HA -0.004 4.347 4.350 0.001 0.000 0.269 321 E C 0.286 176.814 176.600 -0.120 0.000 1.047 321 E CA -0.246 56.082 56.400 -0.119 0.000 0.874 321 E CB 1.322 30.970 29.700 -0.088 0.000 1.033 321 E HN 0.611 nan 8.360 nan 0.000 0.409 322 E N 1.613 121.771 120.200 -0.071 0.000 2.076 322 E HA -0.029 4.322 4.350 0.001 0.000 0.190 322 E C 0.122 176.690 176.600 -0.054 0.000 0.979 322 E CA 0.953 57.318 56.400 -0.058 0.000 0.807 322 E CB 0.165 29.843 29.700 -0.037 0.000 0.761 322 E HN 0.359 nan 8.360 nan 0.000 0.454 323 K N 1.044 121.416 120.400 -0.046 0.000 2.149 323 K HA 0.122 4.442 4.320 0.001 0.000 0.245 323 K C 0.749 177.328 176.600 -0.036 0.000 1.024 323 K CA -0.043 56.221 56.287 -0.038 0.000 0.899 323 K CB 0.206 32.684 32.500 -0.036 0.000 1.038 323 K HN 0.061 nan 8.250 nan 0.000 0.496 324 T N -1.721 112.819 114.554 -0.024 0.000 2.734 324 T HA -0.058 4.292 4.350 0.001 0.000 0.314 324 T C 0.949 175.659 174.700 0.017 0.000 1.057 324 T CA -0.281 61.819 62.100 0.001 0.000 1.047 324 T CB 0.190 69.059 68.868 0.002 0.000 0.991 324 T HN 0.513 nan 8.240 nan 0.000 0.540 325 F N 0.745 120.632 119.950 -0.104 0.000 2.186 325 F HA 0.123 4.651 4.527 0.001 0.000 0.299 325 F C 1.938 177.669 175.800 -0.115 0.000 1.090 325 F CA 1.038 58.960 58.000 -0.130 0.000 1.307 325 F CB -0.534 38.359 39.000 -0.178 0.000 1.019 325 F HN 0.484 nan 8.300 nan 0.000 0.489 326 L N -0.132 120.980 121.223 -0.185 0.000 2.201 326 L HA -0.156 4.185 4.340 0.001 0.000 0.212 326 L C 2.217 178.976 176.870 -0.186 0.000 1.105 326 L CA 1.382 56.082 54.840 -0.233 0.000 0.775 326 L CB -0.555 41.474 42.059 -0.050 0.000 0.913 326 L HN 0.172 nan 8.230 nan 0.000 0.440 327 E N -0.692 119.433 120.200 -0.126 0.000 2.076 327 E HA -0.139 4.211 4.350 0.001 0.000 0.190 327 E C 2.264 178.798 176.600 -0.108 0.000 0.979 327 E CA 0.818 57.165 56.400 -0.088 0.000 0.807 327 E CB 0.079 29.747 29.700 -0.054 0.000 0.761 327 E HN 0.179 nan 8.360 nan 0.000 0.454 328 V N 0.818 120.647 119.914 -0.141 0.000 2.287 328 V HA -0.253 3.868 4.120 0.001 0.000 0.248 328 V C 2.272 178.272 176.094 -0.157 0.000 1.053 328 V CA 1.456 63.681 62.300 -0.125 0.000 1.027 328 V CB -0.407 31.354 31.823 -0.104 0.000 0.646 328 V HN 0.152 nan 8.190 nan 0.000 0.447 329 V N 0.232 119.959 119.914 -0.313 0.000 2.407 329 V HA -0.241 3.880 4.120 0.001 0.000 0.248 329 V C 2.681 178.742 176.094 -0.056 0.000 1.055 329 V CA 1.836 64.009 62.300 -0.212 0.000 1.049 329 V CB -1.199 30.411 31.823 -0.354 0.000 0.662 329 V HN 0.556 nan 8.190 nan 0.000 0.455 330 A N 0.210 122.988 122.820 -0.071 0.000 1.865 330 A HA -0.290 4.031 4.320 0.001 0.000 0.217 330 A C 2.366 179.945 177.584 -0.008 0.000 1.191 330 A CA 2.048 54.074 52.037 -0.019 0.000 0.623 330 A CB -0.616 18.364 19.000 -0.033 0.000 0.826 330 A HN 0.593 nan 8.150 nan 0.000 0.444 331 E N 0.825 121.014 120.200 -0.020 0.000 2.118 331 E HA -0.203 4.147 4.350 0.001 0.000 0.195 331 E C 2.097 178.703 176.600 0.009 0.000 0.992 331 E CA 1.948 58.346 56.400 -0.004 0.000 0.804 331 E CB -0.320 29.374 29.700 -0.010 0.000 0.741 331 E HN 0.650 nan 8.360 nan 0.000 0.458 332 S N 0.170 115.874 115.700 0.008 0.000 2.469 332 S HA -0.076 4.395 4.470 0.001 0.000 0.238 332 S C 1.910 176.532 174.600 0.037 0.000 0.998 332 S CA 0.734 58.951 58.200 0.028 0.000 0.957 332 S CB -0.305 62.917 63.200 0.036 0.000 0.764 332 S HN 0.364 nan 8.310 nan 0.000 0.514 333 L N 0.673 121.914 121.223 0.030 0.000 2.667 333 L HA 0.385 4.726 4.340 0.001 0.000 0.232 333 L C 1.572 178.439 176.870 -0.006 0.000 1.138 333 L CA 0.168 55.019 54.840 0.017 0.000 0.921 333 L CB -0.357 41.715 42.059 0.022 0.000 1.180 333 L HN 0.524 nan 8.230 nan 0.000 0.487 334 G N 1.130 109.941 108.800 0.019 0.000 2.198 334 G HA2 -0.267 3.694 3.960 0.001 0.000 0.260 334 G HA3 -0.267 3.694 3.960 0.001 0.000 0.260 334 G C 0.049 174.953 174.900 0.007 0.000 1.025 334 G CA 0.067 45.192 45.100 0.042 0.000 0.769 334 G HN 0.245 nan 8.290 nan 0.000 0.507 335 L N -0.724 120.492 121.223 -0.012 0.000 2.344 335 L HA 0.430 4.771 4.340 0.001 0.000 0.272 335 L C 1.693 178.562 176.870 -0.001 0.000 1.035 335 L CA -0.865 53.962 54.840 -0.021 0.000 0.807 335 L CB 1.406 43.453 42.059 -0.021 0.000 1.237 335 L HN 0.058 nan 8.230 nan 0.000 0.442 336 K N 1.670 122.071 120.400 0.002 0.000 2.062 336 K HA -0.036 4.285 4.320 0.001 0.000 0.205 336 K C 0.179 176.777 176.600 -0.004 0.000 1.051 336 K CA 1.234 57.524 56.287 0.005 0.000 0.941 336 K CB 0.398 32.904 32.500 0.009 0.000 0.719 336 K HN 0.705 nan 8.250 nan 0.000 0.440 337 K N -0.870 119.525 120.400 -0.008 0.000 2.607 337 K HA 0.282 4.603 4.320 0.001 0.000 0.287 337 K C -1.347 175.244 176.600 -0.015 0.000 0.996 337 K CA -0.809 55.469 56.287 -0.014 0.000 0.876 337 K CB 0.907 33.398 32.500 -0.013 0.000 1.496 337 K HN -0.118 nan 8.250 nan 0.000 0.415 338 L N 1.636 122.846 121.223 -0.021 0.000 2.322 338 L HA 0.517 4.858 4.340 0.001 0.000 0.279 338 L C 0.186 177.036 176.870 -0.033 0.000 1.036 338 L CA -1.053 53.772 54.840 -0.026 0.000 0.807 338 L CB 1.567 43.603 42.059 -0.038 0.000 1.226 338 L HN 0.519 nan 8.230 nan 0.000 0.433 339 R N 1.528 122.005 120.500 -0.039 0.000 2.441 339 R HA 0.543 4.884 4.340 0.001 0.000 0.284 339 R C -1.133 175.130 176.300 -0.061 0.000 1.070 339 R CA -0.486 55.589 56.100 -0.042 0.000 1.047 339 R CB 1.459 31.735 30.300 -0.040 0.000 1.016 339 R HN 0.306 nan 8.270 nan 0.000 0.477 340 V N 3.389 123.272 119.914 -0.052 0.000 2.588 340 V HA 0.316 4.437 4.120 0.001 0.000 0.304 340 V C -0.427 175.632 176.094 -0.059 0.000 1.042 340 V CA -0.864 61.402 62.300 -0.058 0.000 0.877 340 V CB 2.141 33.947 31.823 -0.028 0.000 0.996 340 V HN 0.424 nan 8.190 nan 0.000 0.425 341 V N 4.205 124.071 119.914 -0.079 0.000 2.357 341 V HA 0.382 4.503 4.120 0.001 0.000 0.284 341 V C 0.116 176.169 176.094 -0.068 0.000 1.018 341 V CA -0.573 61.675 62.300 -0.088 0.000 0.841 341 V CB 1.555 33.304 31.823 -0.122 0.000 0.991 341 V HN 0.942 nan 8.190 nan 0.000 0.437 342 E N 2.939 123.113 120.200 -0.043 0.000 2.343 342 E HA 0.666 5.017 4.350 0.001 0.000 0.269 342 E C -0.538 176.055 176.600 -0.011 0.000 1.047 342 E CA -0.277 56.120 56.400 -0.004 0.000 0.874 342 E CB 1.458 31.169 29.700 0.018 0.000 1.033 342 E HN 0.719 nan 8.360 nan 0.000 0.409 343 T N 0.194 114.770 114.554 0.037 0.000 2.840 343 T HA 0.604 4.955 4.350 0.001 0.000 0.317 343 T C -0.104 174.665 174.700 0.115 0.000 1.401 343 T CA -0.426 61.676 62.100 0.002 0.000 1.028 343 T CB 1.697 70.519 68.868 -0.076 0.000 1.317 343 T HN 0.874 nan 8.240 nan 0.000 0.495 344 G N -0.408 108.381 108.800 -0.017 0.000 2.760 344 G HA2 0.333 4.294 3.960 0.001 0.000 0.246 344 G HA3 0.333 4.294 3.960 0.001 0.000 0.246 344 G C 0.530 175.740 174.900 0.517 0.000 1.359 344 G CA 0.510 45.708 45.100 0.164 0.000 0.861 344 G HN 2.181 nan 8.290 nan 0.000 0.541 345 G N -1.009 108.337 108.800 0.911 0.000 2.738 345 G HA2 0.161 4.122 3.960 0.001 0.000 0.195 345 G HA3 0.161 4.122 3.960 0.001 0.000 0.195 345 G C 0.519 175.721 174.900 0.502 0.000 1.001 345 G CA 0.761 46.258 45.100 0.663 0.000 0.759 345 G HN 2.597 nan 8.290 nan 0.000 0.494 353 E N 1.668 121.758 120.200 -0.184 0.000 2.196 353 E HA -0.293 4.058 4.350 0.001 0.000 0.222 353 E C 0.430 177.010 176.600 -0.034 0.000 1.072 353 E CA 2.702 59.059 56.400 -0.072 0.000 0.902 353 E CB 0.183 29.867 29.700 -0.026 0.000 0.780 353 E HN 0.706 nan 8.360 nan 0.000 0.467 354 Q N -2.037 117.748 119.800 -0.024 0.000 2.648 354 Q HA 0.246 4.587 4.340 0.001 0.000 0.300 354 Q C -1.427 174.638 176.000 0.109 0.000 0.954 354 Q CA -1.001 54.841 55.803 0.065 0.000 0.757 354 Q CB 0.450 29.248 28.738 0.101 0.000 1.482 354 Q HN 0.172 nan 8.270 nan 0.000 0.437 355 W N 2.601 123.909 121.300 0.012 0.000 2.202 355 W HA 0.421 5.082 4.660 0.001 0.000 0.332 355 W C -1.011 175.548 176.519 0.068 0.000 1.263 355 W CA 1.075 58.447 57.345 0.045 0.000 1.223 355 W CB 0.943 30.426 29.460 0.039 0.000 1.128 355 W HN 0.873 nan 8.180 nan 0.000 0.573 356 D N 3.046 122.854 120.400 -0.988 0.000 2.653 356 D HA 0.156 4.797 4.640 0.001 0.000 0.258 356 D C -2.081 173.376 176.300 -1.405 0.000 1.252 356 D CA -0.692 52.677 54.000 -1.053 0.000 0.777 356 D CB 1.443 42.061 40.800 -0.302 0.000 1.339 356 D HN 0.247 nan 8.370 nan 0.000 0.422 357 D N -0.079 119.749 120.400 -0.954 0.000 2.389 357 D HA 0.389 5.030 4.640 0.001 0.000 0.256 357 D C 0.530 176.687 176.300 -0.239 0.000 1.239 357 D CA -0.536 53.156 54.000 -0.514 0.000 0.925 357 D CB 1.157 41.767 40.800 -0.316 0.000 1.145 357 D HN 0.548 nan 8.370 nan 0.000 0.542 358 G N 2.919 111.600 108.800 -0.197 0.000 3.181 358 G HA2 -0.074 3.887 3.960 0.001 0.000 0.219 358 G HA3 -0.074 3.887 3.960 0.001 0.000 0.219 358 G C 0.851 175.677 174.900 -0.123 0.000 1.182 358 G CA -0.315 44.703 45.100 -0.136 0.000 0.791 358 G HN 0.320 nan 8.290 nan 0.000 0.537 359 N N 1.048 119.682 118.700 -0.111 0.000 2.288 359 N HA -0.011 4.730 4.740 0.001 0.000 0.237 359 N C 0.945 176.388 175.510 -0.112 0.000 1.311 359 N CA 0.148 53.135 53.050 -0.104 0.000 0.909 359 N CB 0.053 38.499 38.487 -0.068 0.000 1.167 359 N HN 0.248 nan 8.380 nan 0.000 0.476 360 N N -1.043 117.582 118.700 -0.125 0.000 2.776 360 N HA -0.188 4.553 4.740 0.001 0.000 0.250 360 N C -0.535 174.915 175.510 -0.100 0.000 1.112 360 N CA 0.316 53.306 53.050 -0.101 0.000 0.733 360 N CB -1.095 37.359 38.487 -0.055 0.000 1.097 360 N HN 0.359 nan 8.380 nan 0.000 0.558 361 V N -2.001 117.839 119.914 -0.124 0.000 3.003 361 V HA 0.579 4.700 4.120 0.001 0.000 0.305 361 V C 0.924 177.020 176.094 0.002 0.000 1.078 361 V CA -0.543 61.691 62.300 -0.110 0.000 1.083 361 V CB 1.883 33.642 31.823 -0.106 0.000 1.039 361 V HN -0.006 nan 8.190 nan 0.000 0.481 362 V N 4.497 124.437 119.914 0.043 0.000 2.398 362 V HA 0.414 4.535 4.120 0.001 0.000 0.286 362 V C 0.186 176.336 176.094 0.093 0.000 1.026 362 V CA -0.459 61.925 62.300 0.141 0.000 0.868 362 V CB 1.032 32.957 31.823 0.170 0.000 0.982 362 V HN 1.344 nan 8.190 nan 0.000 0.443 363 C N 7.014 126.371 119.300 0.096 0.000 2.514 363 C HA 0.406 4.867 4.460 0.001 0.000 0.392 363 C C 1.451 176.467 174.990 0.044 0.000 1.294 363 C CA -0.429 58.623 59.018 0.056 0.000 1.957 363 C CB -0.671 27.103 27.740 0.057 0.000 2.541 363 C HN 0.989 nan 8.230 nan 0.000 0.569 364 L N 3.882 125.119 121.223 0.025 0.000 2.298 364 L HA 0.267 4.608 4.340 0.001 0.000 0.209 364 L C 1.046 177.916 176.870 0.000 0.000 1.084 364 L CA 0.618 55.462 54.840 0.006 0.000 0.816 364 L CB -0.394 41.663 42.059 -0.004 0.000 0.967 364 L HN 0.860 nan 8.230 nan 0.000 0.460 365 E N -1.735 118.467 120.200 0.003 0.000 2.422 365 E HA 0.328 4.679 4.350 0.001 0.000 0.280 365 E C -2.874 173.728 176.600 0.004 0.000 1.091 365 E CA -2.195 54.206 56.400 0.001 0.000 0.849 365 E CB 0.762 30.459 29.700 -0.004 0.000 1.353 365 E HN -0.311 nan 8.360 nan 0.000 0.449 366 P HA 0.022 nan 4.420 nan 0.000 0.260 366 P C 0.682 177.982 177.300 0.001 0.000 1.172 366 P CA 2.108 65.210 63.100 0.004 0.000 0.760 366 P CB 0.226 31.926 31.700 0.001 0.000 0.773 367 G N 1.715 110.516 108.800 0.001 0.000 2.180 367 G HA2 -0.237 3.724 3.960 0.001 0.000 0.263 367 G HA3 -0.237 3.724 3.960 0.001 0.000 0.263 367 G C 0.042 174.937 174.900 -0.009 0.000 0.989 367 G CA 0.037 45.133 45.100 -0.007 0.000 0.692 367 G HN 0.540 nan 8.290 nan 0.000 0.526 368 V N 0.201 120.112 119.914 -0.005 0.000 2.407 368 V HA 0.698 4.819 4.120 0.001 0.000 0.291 368 V C 0.002 176.096 176.094 0.000 0.000 1.018 368 V CA -0.703 61.594 62.300 -0.005 0.000 0.842 368 V CB 1.805 33.625 31.823 -0.005 0.000 0.996 368 V HN 0.206 nan 8.190 nan 0.000 0.426 369 V N 5.382 125.293 119.914 -0.004 0.000 2.962 369 V HA 0.607 4.728 4.120 0.001 0.000 0.313 369 V C -0.696 175.399 176.094 0.002 0.000 1.099 369 V CA -0.548 61.751 62.300 -0.002 0.000 0.971 369 V CB 2.940 34.750 31.823 -0.022 0.000 1.028 369 V HN 0.555 nan 8.190 nan 0.000 0.430 370 V N 3.119 123.041 119.914 0.014 0.000 2.417 370 V HA 0.913 5.033 4.120 0.001 0.000 0.291 370 V C 0.502 176.547 176.094 -0.082 0.000 1.024 370 V CA 0.252 62.562 62.300 0.016 0.000 0.861 370 V CB 1.179 33.079 31.823 0.128 0.000 0.985 370 V HN 1.042 nan 8.190 nan 0.000 0.436 371 G N 2.677 111.413 108.800 -0.106 0.000 3.022 371 G HA2 0.614 4.575 3.960 0.001 0.000 0.284 371 G HA3 0.614 4.575 3.960 0.001 0.000 0.284 371 G C -1.686 173.139 174.900 -0.126 0.000 1.375 371 G CA -0.687 44.297 45.100 -0.193 0.000 0.902 371 G HN 0.447 nan 8.290 nan 0.000 0.538 372 Y N 0.473 120.737 120.300 -0.060 0.000 2.334 372 Y HA 0.191 4.741 4.550 0.001 0.000 0.328 372 Y C 1.592 177.473 175.900 -0.032 0.000 1.130 372 Y CA -0.677 57.393 58.100 -0.050 0.000 1.163 372 Y CB 1.934 40.369 38.460 -0.043 0.000 1.207 372 Y HN 0.710 nan 8.280 nan 0.000 0.471 373 D N 1.337 121.833 120.400 0.160 0.000 2.144 373 D HA -0.245 4.395 4.640 0.001 0.000 0.199 373 D C 1.644 177.981 176.300 0.061 0.000 0.984 373 D CA 1.481 55.529 54.000 0.079 0.000 0.834 373 D CB -0.286 40.546 40.800 0.052 0.000 0.955 373 D HN 0.689 nan 8.370 nan 0.000 0.465 374 R N 0.478 121.013 120.500 0.059 0.000 2.120 374 R HA -0.031 4.309 4.340 0.001 0.000 0.234 374 R C 0.497 176.826 176.300 0.049 0.000 1.123 374 R CA 0.948 57.076 56.100 0.047 0.000 0.975 374 R CB -0.846 29.474 30.300 0.032 0.000 0.866 374 R HN -0.022 nan 8.270 nan 0.000 0.446 375 N N 2.223 120.953 118.700 0.051 0.000 3.127 375 N HA -0.036 4.705 4.740 0.001 0.000 0.317 375 N C 0.404 175.920 175.510 0.009 0.000 1.242 375 N CA 0.854 53.909 53.050 0.009 0.000 1.203 375 N CB 0.802 39.282 38.487 -0.013 0.000 1.462 375 N HN 0.460 nan 8.380 nan 0.000 0.546 376 T N -2.397 112.180 114.554 0.038 0.000 2.746 376 T HA -0.222 4.129 4.350 0.001 0.000 0.267 376 T C 1.762 176.507 174.700 0.074 0.000 1.039 376 T CA 0.738 62.868 62.100 0.049 0.000 1.142 376 T CB -0.474 68.430 68.868 0.061 0.000 0.866 376 T HN 0.344 nan 8.240 nan 0.000 0.444 377 Y N 2.741 123.017 120.300 -0.039 0.000 2.049 377 Y HA -0.131 4.420 4.550 0.001 0.000 0.277 377 Y C 2.727 178.595 175.900 -0.053 0.000 1.143 377 Y CA 1.855 59.929 58.100 -0.044 0.000 1.115 377 Y CB -1.131 37.297 38.460 -0.054 0.000 0.975 377 Y HN 0.223 nan 8.280 nan 0.000 0.487 378 T N 1.418 115.793 114.554 -0.299 0.000 2.699 378 T HA -0.224 4.127 4.350 0.001 0.000 0.268 378 T C 1.661 176.221 174.700 -0.232 0.000 1.036 378 T CA 1.691 63.579 62.100 -0.353 0.000 1.147 378 T CB -0.413 68.319 68.868 -0.227 0.000 0.862 378 T HN 0.377 nan 8.240 nan 0.000 0.446 379 N N 0.688 119.307 118.700 -0.134 0.000 2.149 379 N HA -0.072 4.669 4.740 0.001 0.000 0.188 379 N C 2.046 177.497 175.510 -0.099 0.000 1.019 379 N CA 1.272 54.264 53.050 -0.095 0.000 0.857 379 N CB -0.760 37.698 38.487 -0.047 0.000 0.997 379 N HN 0.378 nan 8.380 nan 0.000 0.426 380 T N 1.869 116.361 114.554 -0.103 0.000 2.788 380 T HA 0.011 4.362 4.350 0.001 0.000 0.268 380 T C 2.090 176.717 174.700 -0.122 0.000 1.044 380 T CA 0.591 62.643 62.100 -0.080 0.000 1.139 380 T CB -0.150 68.703 68.868 -0.025 0.000 0.867 380 T HN 0.161 nan 8.240 nan 0.000 0.454 381 L N 0.275 121.362 121.223 -0.227 0.000 2.046 381 L HA -0.065 4.275 4.340 0.001 0.000 0.208 381 L C 2.393 179.177 176.870 -0.143 0.000 1.077 381 L CA 0.681 55.392 54.840 -0.215 0.000 0.747 381 L CB -0.586 41.274 42.059 -0.332 0.000 0.896 381 L HN 0.220 nan 8.230 nan 0.000 0.432 382 L N -0.087 121.052 121.223 -0.140 0.000 2.083 382 L HA -0.167 4.174 4.340 0.001 0.000 0.209 382 L C 2.715 179.540 176.870 -0.074 0.000 1.083 382 L CA 1.669 56.447 54.840 -0.103 0.000 0.752 382 L CB -0.951 41.048 42.059 -0.099 0.000 0.899 382 L HN 0.152 nan 8.230 nan 0.000 0.433 383 R N -0.669 119.790 120.500 -0.067 0.000 2.066 383 R HA -0.163 4.178 4.340 0.001 0.000 0.232 383 R C 2.220 178.496 176.300 -0.041 0.000 1.131 383 R CA 1.224 57.297 56.100 -0.046 0.000 0.955 383 R CB -0.197 30.081 30.300 -0.036 0.000 0.851 383 R HN 0.129 nan 8.270 nan 0.000 0.432 384 K N 0.039 120.411 120.400 -0.047 0.000 2.211 384 K HA -0.075 4.246 4.320 0.001 0.000 0.204 384 K C 1.466 178.043 176.600 -0.038 0.000 1.047 384 K CA 1.343 57.607 56.287 -0.037 0.000 0.935 384 K CB 0.086 32.562 32.500 -0.039 0.000 0.728 384 K HN 0.176 nan 8.250 nan 0.000 0.452 385 A N -0.600 122.190 122.820 -0.049 0.000 2.278 385 A HA 0.276 4.597 4.320 0.001 0.000 0.212 385 A C 1.141 178.703 177.584 -0.036 0.000 1.213 385 A CA 0.621 52.630 52.037 -0.045 0.000 0.840 385 A CB -0.325 18.639 19.000 -0.060 0.000 0.866 385 A HN 0.384 nan 8.150 nan 0.000 0.489 386 G N -1.727 107.054 108.800 -0.032 0.000 2.141 386 G HA2 -0.173 3.788 3.960 0.001 0.000 0.231 386 G HA3 -0.173 3.788 3.960 0.001 0.000 0.231 386 G C 0.042 174.927 174.900 -0.024 0.000 0.984 386 G CA 0.054 45.140 45.100 -0.024 0.000 0.660 386 G HN 0.786 nan 8.290 nan 0.000 0.525 387 V N 0.849 120.744 119.914 -0.032 0.000 2.439 387 V HA 0.509 4.630 4.120 0.001 0.000 0.282 387 V C 0.607 176.684 176.094 -0.027 0.000 1.039 387 V CA -0.608 61.674 62.300 -0.030 0.000 0.913 387 V CB 1.848 33.646 31.823 -0.041 0.000 0.983 387 V HN 0.411 nan 8.190 nan 0.000 0.460 388 E N 3.765 123.953 120.200 -0.021 0.000 2.180 388 E HA 0.352 4.703 4.350 0.001 0.000 0.283 388 E C -1.255 175.334 176.600 -0.018 0.000 1.061 388 E CA -0.378 56.011 56.400 -0.017 0.000 0.861 388 E CB 1.290 30.982 29.700 -0.013 0.000 1.056 388 E HN 0.507 nan 8.360 nan 0.000 0.407 389 V N 7.070 126.972 119.914 -0.020 0.000 2.311 389 V HA 0.203 4.324 4.120 0.001 0.000 0.275 389 V C 0.054 176.142 176.094 -0.009 0.000 1.022 389 V CA -0.772 61.516 62.300 -0.020 0.000 0.830 389 V CB 0.784 32.589 31.823 -0.030 0.000 1.012 389 V HN 0.662 nan 8.190 nan 0.000 0.452 390 I N 5.006 125.575 120.570 -0.002 0.000 2.428 390 I HA 0.400 4.570 4.170 0.001 0.000 0.289 390 I C 0.761 176.888 176.117 0.016 0.000 1.019 390 I CA 0.293 61.598 61.300 0.010 0.000 1.351 390 I CB 1.460 39.473 38.000 0.022 0.000 1.412 390 I HN 0.697 nan 8.210 nan 0.000 0.513 391 T N 5.018 119.587 114.554 0.025 0.000 2.912 391 T HA 0.887 5.237 4.350 0.001 0.000 0.288 391 T C -0.232 174.503 174.700 0.059 0.000 1.030 391 T CA -0.754 61.369 62.100 0.039 0.000 1.020 391 T CB 2.447 71.341 68.868 0.044 0.000 1.056 391 T HN 0.511 nan 8.240 nan 0.000 0.480 392 I N -1.754 118.871 120.570 0.092 0.000 3.145 392 I HA 0.764 4.934 4.170 0.001 0.000 0.313 392 I C -0.208 175.984 176.117 0.125 0.000 1.122 392 I CA -1.257 60.101 61.300 0.096 0.000 0.987 392 I CB 2.083 40.131 38.000 0.080 0.000 1.236 392 I HN 0.664 nan 8.210 nan 0.000 0.453 393 S N 1.115 116.852 115.700 0.062 0.000 2.548 393 S HA 0.594 5.065 4.470 0.001 0.000 0.277 393 S C 0.594 175.127 174.600 -0.111 0.000 1.315 393 S CA 0.119 58.318 58.200 -0.003 0.000 1.050 393 S CB 1.172 64.363 63.200 -0.014 0.000 0.918 393 S HN 0.821 nan 8.310 nan 0.000 0.497 394 A N 3.852 126.494 122.820 -0.296 0.000 2.390 394 A HA 0.276 4.597 4.320 0.001 0.000 0.232 394 A C 1.878 179.276 177.584 -0.310 0.000 1.233 394 A CA 0.172 51.811 52.037 -0.663 0.000 0.907 394 A CB -0.386 17.884 19.000 -1.217 0.000 0.967 394 A HN 0.769 nan 8.150 nan 0.000 0.512 395 S N 0.724 116.340 115.700 -0.139 0.000 2.374 395 S HA -0.172 4.299 4.470 0.001 0.000 0.227 395 S C 1.646 176.244 174.600 -0.005 0.000 1.037 395 S CA 1.897 60.072 58.200 -0.041 0.000 1.024 395 S CB -0.065 63.148 63.200 0.021 0.000 0.861 395 S HN 0.693 nan 8.310 nan 0.000 0.456 396 E N -0.189 120.006 120.200 -0.008 0.000 2.306 396 E HA 0.225 4.576 4.350 0.001 0.000 0.201 396 E C 1.955 178.583 176.600 0.045 0.000 0.874 396 E CA -0.025 56.402 56.400 0.045 0.000 0.972 396 E CB -0.671 29.059 29.700 0.050 0.000 0.957 396 E HN 0.256 nan 8.360 nan 0.000 0.492 397 L N 0.992 122.222 121.223 0.011 0.000 2.042 397 L HA -0.022 4.319 4.340 0.001 0.000 0.210 397 L C 1.834 178.783 176.870 0.132 0.000 1.076 397 L CA 2.055 56.945 54.840 0.084 0.000 0.749 397 L CB -0.984 41.144 42.059 0.115 0.000 0.893 397 L HN 0.204 nan 8.230 nan 0.000 0.432 398 G N -1.985 106.759 108.800 -0.093 0.000 4.291 398 G HA2 0.114 4.074 3.960 0.001 0.000 0.304 398 G HA3 0.114 4.074 3.960 0.001 0.000 0.304 398 G C 1.305 176.167 174.900 -0.064 0.000 1.264 398 G CA -0.352 44.709 45.100 -0.065 0.000 1.039 398 G HN 0.184 nan 8.290 nan 0.000 0.578 399 R N -0.417 120.083 120.500 -0.000 0.000 2.285 399 R HA 0.124 4.465 4.340 0.001 0.000 0.213 399 R C 1.461 177.764 176.300 0.005 0.000 1.068 399 R CA 1.536 57.642 56.100 0.011 0.000 1.004 399 R CB 0.075 30.412 30.300 0.061 0.000 0.873 399 R HN 0.417 nan 8.270 nan 0.000 0.467 400 G N -0.285 108.514 108.800 -0.002 0.000 3.193 400 G HA2 0.128 4.089 3.960 0.001 0.000 0.186 400 G HA3 0.128 4.089 3.960 0.001 0.000 0.186 400 G C -0.867 174.020 174.900 -0.022 0.000 1.536 400 G CA -0.402 44.678 45.100 -0.034 0.000 0.943 400 G HN 0.311 nan 8.290 nan 0.000 0.781 401 R N -0.235 120.215 120.500 -0.083 0.000 2.541 401 R HA 0.620 4.960 4.340 0.001 0.000 0.254 401 R C 0.639 176.855 176.300 -0.140 0.000 1.130 401 R CA 0.265 56.293 56.100 -0.120 0.000 1.152 401 R CB -0.090 30.089 30.300 -0.203 0.000 1.222 401 R HN 1.538 nan 8.270 nan 0.000 0.579 402 G N -1.040 107.658 108.800 -0.170 0.000 3.488 402 G HA2 0.047 4.008 3.960 0.001 0.000 0.612 402 G HA3 0.047 4.008 3.960 0.001 0.000 0.612 402 G C 0.053 175.023 174.900 0.117 0.000 1.622 402 G CA -0.166 44.853 45.100 -0.134 0.000 1.268 402 G HN 0.882 nan 8.290 nan 0.000 0.593 403 G N 0.230 109.050 108.800 0.033 0.000 3.234 403 G HA2 0.747 4.708 3.960 0.001 0.000 0.159 403 G HA3 0.747 4.708 3.960 0.001 0.000 0.159 403 G C 1.483 176.276 174.900 -0.178 0.000 1.175 403 G CA 0.583 45.574 45.100 -0.182 0.000 0.900 403 G HN 1.681 nan 8.290 nan 0.000 0.621 404 G N -1.107 107.458 108.800 -0.392 0.000 2.469 404 G HA2 -0.273 3.688 3.960 0.001 0.000 0.219 404 G HA3 -0.273 3.688 3.960 0.001 0.000 0.219 404 G C 1.514 176.441 174.900 0.046 0.000 1.150 404 G CA 1.651 46.609 45.100 -0.238 0.000 0.763 404 G HN 0.583 nan 8.290 nan 0.000 0.561 405 H N -0.122 118.928 119.070 -0.034 0.000 2.293 405 H HA -0.057 4.500 4.556 0.001 0.000 0.300 405 H C 1.435 176.808 175.328 0.075 0.000 1.082 405 H CA 1.152 57.218 56.048 0.030 0.000 1.308 405 H CB -0.324 29.439 29.762 0.002 0.000 1.375 405 H HN 0.273 nan 8.280 nan 0.000 0.495 409 C N 3.696 123.047 119.300 0.086 0.000 2.437 409 C HA 0.690 5.151 4.460 0.001 0.000 0.307 409 C C -2.753 172.292 174.990 0.093 0.000 1.093 409 C CA -1.529 57.556 59.018 0.111 0.000 1.463 409 C CB -0.587 27.267 27.740 0.189 0.000 1.926 409 C HN 0.794 nan 8.230 nan 0.000 0.420 410 P HA 0.290 nan 4.420 nan 0.000 0.268 410 P C 0.392 177.630 177.300 -0.104 0.000 1.205 410 P CA 0.241 63.330 63.100 -0.018 0.000 0.771 410 P CB 0.631 32.323 31.700 -0.014 0.000 0.858 411 I N 0.712 121.102 120.570 -0.300 0.000 4.033 411 I HA 0.094 4.265 4.170 0.001 0.000 0.296 411 I C -0.002 175.785 176.117 -0.549 0.000 1.210 411 I CA 0.317 61.154 61.300 -0.773 0.000 1.341 411 I CB 0.492 38.033 38.000 -0.766 0.000 1.369 411 I HN 0.005 nan 8.210 nan 0.000 0.453 412 V N 2.896 122.631 119.914 -0.299 0.000 2.409 412 V HA 0.456 4.577 4.120 0.001 0.000 0.290 412 V C -0.532 175.517 176.094 -0.076 0.000 1.017 412 V CA -0.508 61.692 62.300 -0.166 0.000 0.841 412 V CB 1.877 33.615 31.823 -0.141 0.000 1.003 412 V HN 0.219 nan 8.190 nan 0.000 0.426 413 R N 2.911 123.404 120.500 -0.011 0.000 2.514 413 R HA 0.394 4.735 4.340 0.001 0.000 0.296 413 R C -1.201 175.185 176.300 0.144 0.000 1.012 413 R CA -0.639 55.478 56.100 0.029 0.000 0.897 413 R CB 1.600 31.899 30.300 -0.001 0.000 1.184 413 R HN 0.677 nan 8.270 nan 0.000 0.440 414 D N 5.187 125.653 120.400 0.111 0.000 2.378 414 D HA 0.121 4.762 4.640 0.001 0.000 0.238 414 D C -1.981 174.403 176.300 0.140 0.000 1.180 414 D CA -0.997 53.077 54.000 0.123 0.000 0.895 414 D CB 0.677 41.505 40.800 0.047 0.000 1.192 414 D HN 0.327 nan 8.370 nan 0.000 0.438 415 P HA 0.192 nan 4.420 nan 0.000 0.275 415 P C 0.510 177.848 177.300 0.063 0.000 1.266 415 P CA -0.239 62.938 63.100 0.128 0.000 0.793 415 P CB 1.311 33.048 31.700 0.061 0.000 1.074 416 I N -1.292 119.309 120.570 0.052 0.000 3.534 416 I HA 0.198 4.369 4.170 0.001 0.000 0.251 416 I C 0.721 176.854 176.117 0.027 0.000 1.136 416 I CA 0.819 62.132 61.300 0.021 0.000 1.475 416 I CB 0.505 38.498 38.000 -0.011 0.000 1.526 416 I HN 0.300 nan 8.210 nan 0.000 0.454 417 D N -2.644 117.774 120.400 0.029 0.000 3.037 417 D HA 0.080 4.721 4.640 0.001 0.000 0.347 417 D C -1.403 174.941 176.300 0.073 0.000 1.437 417 D CA -0.370 53.676 54.000 0.077 0.000 0.783 417 D CB 0.252 41.087 40.800 0.059 0.000 1.384 417 D HN -0.017 nan 8.370 nan 0.000 0.478 418 Y N 0.000 120.307 120.300 0.012 0.000 2.660 418 Y HA 0.000 4.551 4.550 0.001 0.000 0.201 418 Y CA 0.000 58.108 58.100 0.013 0.000 1.940 418 Y CB 0.000 38.465 38.460 0.007 0.000 1.050 418 Y HN 0.000 nan 8.280 nan 0.000 0.758