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 2aci_1_D DATA FIRST_RESID 6 DATA SEQUENCE TKLGVHSEAG KLRKVMVCSP GLAHQRLTPS NCDELLFDDV IWVNQAKRDH DATA SEQUENCE FDFVTKMRER GIDVLEMHNL LTETIQNPEA LKWILDRKIT ADSVGLGLTS DATA SEQUENCE ELRSWLESLE PRKLAEYLIG GVAADDLPAS EGANILKMYR EYLGHSSFLL DATA SEQUENCE PPLPNTQFTR ATTCWIYGGV TLNPMYWPAR RQETLLTTAI YKFHPEFANA DATA SEQUENCE EFEIWYGDPD KDHGSSTLEG GDVMPIGNGV VLIGMGERSS RQAIGQVAQS DATA SEQUENCE LFAKGAAERV IVAGLPKSRA AMHLDTVFSF CDRDLVTVFP EVVKEIVPFS DATA SEQUENCE LRPDPSSPYG MNIRREEKTF LEVVAESLGL KKLRVVETGX XXXXXXREQW DATA SEQUENCE DDGNNVVCLE PGVVVGYDRN TYTNTLLRKA GVEVITISAS ELGRGRGGGH DATA SEQUENCE CMTCPIVRDP 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 0.000 174.710 174.700 0.017 0.000 1.109 6 T CA 0.000 62.106 62.100 0.011 0.000 1.349 6 T CB 0.000 68.875 68.868 0.012 0.000 0.612 7 K N 1.312 121.742 120.400 0.050 0.000 2.174 7 K HA 0.643 4.963 4.320 -0.001 0.000 0.275 7 K C 0.231 176.885 176.600 0.088 0.000 1.015 7 K CA -0.866 55.467 56.287 0.077 0.000 0.933 7 K CB 0.295 32.860 32.500 0.109 0.000 1.025 7 K HN 0.589 nan 8.250 nan 0.000 0.463 8 L N 1.686 122.951 121.223 0.069 0.000 2.506 8 L HA 0.337 4.677 4.340 -0.001 0.000 0.281 8 L C 0.738 177.678 176.870 0.116 0.000 1.228 8 L CA 0.463 55.291 54.840 -0.020 0.000 0.850 8 L CB -0.026 41.962 42.059 -0.119 0.000 1.110 8 L HN 0.860 nan 8.230 nan 0.000 0.496 9 G N 1.864 110.666 108.800 0.004 0.000 2.318 9 G HA2 0.236 4.196 3.960 -0.001 0.000 0.302 9 G HA3 0.236 4.196 3.960 -0.001 0.000 0.302 9 G C -1.698 173.021 174.900 -0.302 0.000 1.633 9 G CA -0.923 44.209 45.100 0.054 0.000 0.965 9 G HN 0.348 nan 8.290 nan 0.000 0.698 10 V N 2.913 122.619 119.914 -0.346 0.000 2.384 10 V HA 0.513 4.633 4.120 -0.001 0.000 0.287 10 V C 0.205 175.939 176.094 -0.599 0.000 1.020 10 V CA -0.748 61.321 62.300 -0.385 0.000 0.850 10 V CB 1.546 33.288 31.823 -0.136 0.000 0.987 10 V HN 0.850 nan 8.190 nan 0.000 0.436 11 H N 2.566 121.676 119.070 0.066 0.000 2.672 11 H HA 0.385 4.941 4.556 -0.001 0.000 0.277 11 H C 0.702 176.100 175.328 0.118 0.000 1.074 11 H CA 0.628 56.790 56.048 0.189 0.000 1.173 11 H CB 1.037 30.944 29.762 0.241 0.000 1.558 11 H HN 0.753 nan 8.280 nan 0.000 0.539 12 S N -0.884 114.824 115.700 0.013 0.000 2.669 12 S HA 0.206 4.676 4.470 -0.001 0.000 0.266 12 S C 0.022 174.575 174.600 -0.078 0.000 1.149 12 S CA -0.775 57.405 58.200 -0.033 0.000 0.842 12 S CB 2.146 65.334 63.200 -0.020 0.000 1.160 12 S HN -0.004 nan 8.310 nan 0.000 0.487 13 E N -0.254 119.871 120.200 -0.125 0.000 2.465 13 E HA 0.345 4.694 4.350 -0.001 0.000 0.209 13 E C 1.075 177.668 176.600 -0.011 0.000 0.951 13 E CA 0.809 57.185 56.400 -0.039 0.000 0.997 13 E CB 1.160 30.866 29.700 0.009 0.000 1.025 13 E HN 0.728 nan 8.360 nan 0.000 0.500 14 A N 0.842 123.621 122.820 -0.068 0.000 2.564 14 A HA 0.460 4.780 4.320 -0.001 0.000 0.279 14 A C 0.825 178.398 177.584 -0.018 0.000 1.232 14 A CA 0.191 52.219 52.037 -0.015 0.000 0.950 14 A CB 0.458 19.459 19.000 0.002 0.000 1.138 14 A HN 0.082 nan 8.150 nan 0.000 0.526 15 G N -0.613 108.167 108.800 -0.034 0.000 2.491 15 G HA2 0.426 4.386 3.960 -0.001 0.000 0.327 15 G HA3 0.426 4.386 3.960 -0.001 0.000 0.327 15 G C -0.194 174.673 174.900 -0.054 0.000 1.189 15 G CA -0.719 44.355 45.100 -0.042 0.000 0.956 15 G HN 0.059 nan 8.290 nan 0.000 0.491 16 K N 0.186 120.537 120.400 -0.080 0.000 2.401 16 K HA -0.104 4.216 4.320 -0.001 0.000 0.267 16 K C -0.344 176.210 176.600 -0.077 0.000 1.140 16 K CA -0.033 56.205 56.287 -0.081 0.000 1.199 16 K CB -0.144 32.284 32.500 -0.121 0.000 0.822 16 K HN 0.274 nan 8.250 nan 0.000 0.488 17 L N 5.951 127.136 121.223 -0.063 0.000 2.278 17 L HA 0.141 4.481 4.340 -0.001 0.000 0.287 17 L C 1.255 178.076 176.870 -0.082 0.000 1.072 17 L CA 0.530 55.327 54.840 -0.072 0.000 0.819 17 L CB 0.662 42.682 42.059 -0.064 0.000 1.176 17 L HN 0.556 nan 8.230 nan 0.000 0.435 18 R N 2.905 123.350 120.500 -0.092 0.000 2.146 18 R HA 0.192 4.532 4.340 -0.001 0.000 0.206 18 R C -0.013 176.221 176.300 -0.110 0.000 1.049 18 R CA 0.340 56.384 56.100 -0.093 0.000 1.029 18 R CB 0.417 30.665 30.300 -0.086 0.000 0.949 18 R HN 0.520 nan 8.270 nan 0.000 0.471 19 K N 0.791 121.111 120.400 -0.134 0.000 2.468 19 K HA 0.395 4.715 4.320 -0.001 0.000 0.252 19 K C -1.725 174.782 176.600 -0.155 0.000 0.932 19 K CA -0.532 55.664 56.287 -0.151 0.000 0.794 19 K CB 2.277 34.665 32.500 -0.187 0.000 1.241 19 K HN -0.189 nan 8.250 nan 0.000 0.428 20 V N 3.719 123.556 119.914 -0.128 0.000 2.851 20 V HA 0.427 4.547 4.120 -0.001 0.000 0.307 20 V C -0.690 175.367 176.094 -0.061 0.000 1.129 20 V CA -0.928 61.311 62.300 -0.102 0.000 0.932 20 V CB 1.746 33.506 31.823 -0.105 0.000 1.024 20 V HN 0.939 nan 8.190 nan 0.000 0.426 21 M N 5.518 125.111 119.600 -0.012 0.000 2.300 21 M HA 0.848 5.327 4.480 -0.001 0.000 0.348 21 M C -0.855 175.482 176.300 0.062 0.000 1.151 21 M CA -0.381 54.943 55.300 0.040 0.000 1.046 21 M CB 1.619 34.279 32.600 0.100 0.000 1.647 21 M HN 0.811 nan 8.290 nan 0.000 0.451 22 V N 1.798 121.763 119.914 0.084 0.000 3.156 22 V HA 0.861 4.980 4.120 -0.001 0.000 0.310 22 V C -1.694 174.504 176.094 0.174 0.000 1.234 22 V CA -0.881 61.515 62.300 0.160 0.000 1.065 22 V CB 1.716 33.659 31.823 0.199 0.000 1.088 22 V HN 1.065 nan 8.190 nan 0.000 0.451 23 C N 2.079 121.524 119.300 0.243 0.000 2.716 23 C HA 0.759 5.218 4.460 -0.001 0.000 0.366 23 C C 0.270 175.165 174.990 -0.158 0.000 1.073 23 C CA 0.388 59.465 59.018 0.097 0.000 1.260 23 C CB 0.495 28.280 27.740 0.074 0.000 1.755 23 C HN 1.667 nan 8.230 nan 0.000 0.475 24 S N 5.957 121.317 115.700 -0.567 0.000 2.614 24 S HA 0.639 5.109 4.470 -0.001 0.000 0.265 24 S C -2.769 171.572 174.600 -0.431 0.000 1.303 24 S CA -0.628 56.852 58.200 -1.200 0.000 1.000 24 S CB 0.624 63.425 63.200 -0.664 0.000 0.935 24 S HN 0.644 nan 8.310 nan 0.000 0.551 25 P HA 0.474 nan 4.420 nan 0.000 0.272 25 P C 0.301 177.413 177.300 -0.314 0.000 1.223 25 P CA 0.006 62.769 63.100 -0.563 0.000 0.784 25 P CB 0.802 32.075 31.700 -0.712 0.000 0.923 26 G N 0.509 109.304 108.800 -0.008 0.000 2.933 26 G HA2 0.208 4.167 3.960 -0.001 0.000 0.203 26 G HA3 0.208 4.167 3.960 -0.001 0.000 0.203 26 G C 0.108 175.028 174.900 0.033 0.000 1.170 26 G CA -0.428 44.636 45.100 -0.061 0.000 0.880 26 G HN 0.481 nan 8.290 nan 0.000 0.573 27 L N 0.940 122.143 121.223 -0.034 0.000 2.131 27 L HA 0.193 4.533 4.340 -0.001 0.000 0.210 27 L C 2.849 179.678 176.870 -0.068 0.000 1.092 27 L CA 2.962 57.760 54.840 -0.071 0.000 0.759 27 L CB -0.700 41.267 42.059 -0.153 0.000 0.903 27 L HN 0.577 nan 8.230 nan 0.000 0.435 28 A N -0.858 121.921 122.820 -0.067 0.000 1.902 28 A HA -0.255 4.064 4.320 -0.001 0.000 0.217 28 A C 2.044 179.480 177.584 -0.248 0.000 1.181 28 A CA 1.925 53.836 52.037 -0.210 0.000 0.623 28 A CB -1.075 17.749 19.000 -0.293 0.000 0.818 28 A HN 0.693 nan 8.150 nan 0.000 0.443 29 H N -0.100 118.847 119.070 -0.204 0.000 2.457 29 H HA -0.051 4.505 4.556 -0.001 0.000 0.294 29 H C 1.990 177.242 175.328 -0.126 0.000 1.064 29 H CA 1.536 57.443 56.048 -0.236 0.000 1.330 29 H CB -0.115 29.519 29.762 -0.212 0.000 1.395 29 H HN 0.662 nan 8.280 nan 0.000 0.541 30 Q N 0.219 120.042 119.800 0.040 0.000 2.488 30 Q HA 0.022 4.361 4.340 -0.001 0.000 0.211 30 Q C 1.524 177.542 176.000 0.029 0.000 0.967 30 Q CA 0.468 56.290 55.803 0.033 0.000 0.926 30 Q CB 0.230 28.977 28.738 0.015 0.000 0.992 30 Q HN 0.442 nan 8.270 nan 0.000 0.506 31 R N 0.181 120.678 120.500 -0.004 0.000 2.276 31 R HA 0.149 4.489 4.340 -0.001 0.000 0.196 31 R C 0.113 176.473 176.300 0.101 0.000 0.961 31 R CA -0.081 56.054 56.100 0.058 0.000 1.024 31 R CB 0.181 30.455 30.300 -0.044 0.000 0.940 31 R HN 0.167 nan 8.270 nan 0.000 0.480 32 L N 2.238 123.478 121.223 0.029 0.000 2.513 32 L HA 0.031 4.371 4.340 -0.001 0.000 0.272 32 L C 0.671 177.589 176.870 0.079 0.000 1.187 32 L CA 0.317 55.184 54.840 0.045 0.000 0.895 32 L CB 0.380 42.437 42.059 -0.003 0.000 1.147 32 L HN 0.144 nan 8.230 nan 0.000 0.483 33 T N -0.307 114.301 114.554 0.089 0.000 2.916 33 T HA 0.465 4.815 4.350 -0.001 0.000 0.292 33 T C -2.253 172.490 174.700 0.072 0.000 1.064 33 T CA -1.974 60.169 62.100 0.072 0.000 1.011 33 T CB 2.174 71.077 68.868 0.058 0.000 1.152 33 T HN 0.224 nan 8.240 nan 0.000 0.510 34 P HA 0.088 nan 4.420 nan 0.000 0.230 34 P C 1.175 178.502 177.300 0.045 0.000 1.158 34 P CA 0.446 63.579 63.100 0.055 0.000 0.769 34 P CB -0.022 31.702 31.700 0.041 0.000 0.807 35 S N -0.120 115.602 115.700 0.037 0.000 2.496 35 S HA -0.024 4.446 4.470 -0.001 0.000 0.224 35 S C 1.219 175.837 174.600 0.031 0.000 0.996 35 S CA 0.900 59.115 58.200 0.025 0.000 0.927 35 S CB -0.598 62.608 63.200 0.010 0.000 0.774 35 S HN 0.371 nan 8.310 nan 0.000 0.524 36 N N -0.119 118.613 118.700 0.053 0.000 2.143 36 N HA 0.037 4.777 4.740 -0.001 0.000 0.229 36 N C 0.876 176.437 175.510 0.085 0.000 1.294 36 N CA 0.093 53.181 53.050 0.063 0.000 0.883 36 N CB -1.164 37.368 38.487 0.075 0.000 1.148 36 N HN 0.412 nan 8.380 nan 0.000 0.511 37 C N -1.744 117.616 119.300 0.100 0.000 2.511 37 C HA 0.267 4.727 4.460 -0.001 0.000 0.277 37 C C 1.116 176.176 174.990 0.116 0.000 1.451 37 C CA -0.370 58.734 59.018 0.143 0.000 1.735 37 C CB -0.639 27.227 27.740 0.211 0.000 1.704 37 C HN 0.239 nan 8.230 nan 0.000 0.571 38 D N 1.609 122.044 120.400 0.058 0.000 2.262 38 D HA -0.051 4.589 4.640 -0.001 0.000 0.212 38 D C 1.942 178.218 176.300 -0.041 0.000 0.964 38 D CA 0.971 54.978 54.000 0.011 0.000 0.875 38 D CB -0.340 40.462 40.800 0.003 0.000 0.996 38 D HN 0.677 nan 8.370 nan 0.000 0.497 39 E N 0.248 120.435 120.200 -0.022 0.000 2.478 39 E HA -0.047 4.303 4.350 -0.001 0.000 0.198 39 E C 1.005 177.581 176.600 -0.040 0.000 1.046 39 E CA 0.355 56.724 56.400 -0.052 0.000 0.870 39 E CB 0.274 29.971 29.700 -0.005 0.000 0.818 39 E HN 0.126 nan 8.360 nan 0.000 0.527 40 L N -0.299 120.932 121.223 0.013 0.000 2.664 40 L HA 0.245 4.585 4.340 -0.001 0.000 0.233 40 L C 0.765 177.678 176.870 0.072 0.000 1.113 40 L CA 0.152 55.016 54.840 0.040 0.000 0.896 40 L CB 0.197 42.295 42.059 0.066 0.000 1.163 40 L HN 0.111 nan 8.230 nan 0.000 0.497 41 L N -0.099 121.150 121.223 0.043 0.000 3.487 41 L HA -0.269 4.071 4.340 -0.001 0.000 0.450 41 L C -1.184 175.828 176.870 0.238 0.000 1.290 41 L CA -0.146 54.735 54.840 0.069 0.000 0.874 41 L CB -0.771 41.313 42.059 0.042 0.000 1.804 41 L HN 0.124 nan 8.230 nan 0.000 0.831 42 F N 0.291 120.266 119.950 0.042 0.000 2.553 42 F HA 0.245 4.771 4.527 -0.001 0.000 0.335 42 F C 1.076 176.924 175.800 0.080 0.000 1.148 42 F CA -0.213 57.841 58.000 0.089 0.000 0.963 42 F CB 1.327 40.382 39.000 0.092 0.000 1.217 42 F HN 0.179 nan 8.300 nan 0.000 0.441 43 D N 2.383 122.723 120.400 -0.100 0.000 2.230 43 D HA -0.255 4.384 4.640 -0.001 0.000 0.189 43 D C 0.167 176.518 176.300 0.086 0.000 1.006 43 D CA 2.222 56.209 54.000 -0.022 0.000 0.853 43 D CB 0.161 40.913 40.800 -0.081 0.000 0.959 43 D HN 0.605 nan 8.370 nan 0.000 0.449 44 D N -2.563 117.934 120.400 0.162 0.000 2.626 44 D HA 0.287 4.926 4.640 -0.001 0.000 0.278 44 D C -1.438 175.061 176.300 0.333 0.000 1.211 44 D CA -0.716 53.409 54.000 0.207 0.000 0.903 44 D CB 1.660 42.537 40.800 0.128 0.000 1.408 44 D HN -0.126 nan 8.370 nan 0.000 0.454 45 V N 2.219 122.268 119.914 0.226 0.000 2.508 45 V HA 0.302 4.422 4.120 -0.001 0.000 0.281 45 V C 0.481 176.703 176.094 0.213 0.000 1.041 45 V CA -0.196 62.227 62.300 0.205 0.000 1.016 45 V CB 0.207 32.107 31.823 0.128 0.000 0.984 45 V HN 0.445 nan 8.190 nan 0.000 0.478 46 I N 1.102 121.819 120.570 0.245 0.000 2.607 46 I HA 0.511 4.680 4.170 -0.001 0.000 0.305 46 I C -0.524 175.752 176.117 0.265 0.000 0.995 46 I CA -0.886 60.565 61.300 0.252 0.000 1.148 46 I CB 1.524 39.699 38.000 0.292 0.000 1.323 46 I HN 0.654 nan 8.210 nan 0.000 0.461 47 W N 6.230 127.557 121.300 0.046 0.000 2.598 47 W HA 0.317 4.976 4.660 -0.001 0.000 0.396 47 W C 0.545 177.062 176.519 -0.003 0.000 1.142 47 W CA -0.922 56.434 57.345 0.019 0.000 1.568 47 W CB -0.243 29.226 29.460 0.016 0.000 1.637 47 W HN 0.520 nan 8.180 nan 0.000 0.417 48 V N 4.927 124.985 119.914 0.240 0.000 2.231 48 V HA -0.436 3.684 4.120 -0.001 0.000 0.250 48 V C 2.340 178.355 176.094 -0.132 0.000 1.058 48 V CA 2.418 64.727 62.300 0.016 0.000 1.022 48 V CB -0.672 31.167 31.823 0.027 0.000 0.640 48 V HN 0.505 nan 8.190 nan 0.000 0.445 49 N N -0.120 118.497 118.700 -0.139 0.000 2.289 49 N HA -0.207 4.532 4.740 -0.001 0.000 0.184 49 N C 1.912 177.136 175.510 -0.476 0.000 1.016 49 N CA 1.554 54.451 53.050 -0.255 0.000 0.872 49 N CB -0.303 38.097 38.487 -0.145 0.000 0.973 49 N HN 0.598 nan 8.380 nan 0.000 0.433 50 Q N 1.045 120.314 119.800 -0.885 0.000 2.123 50 Q HA 0.145 4.485 4.340 -0.001 0.000 0.199 50 Q C 1.796 177.568 176.000 -0.380 0.000 0.966 50 Q CA 1.374 56.658 55.803 -0.865 0.000 0.845 50 Q CB -0.371 27.534 28.738 -1.389 0.000 0.907 50 Q HN 0.284 nan 8.270 nan 0.000 0.439 51 A N 0.451 123.118 122.820 -0.256 0.000 2.015 51 A HA -0.143 4.177 4.320 -0.001 0.000 0.219 51 A C 1.940 179.481 177.584 -0.072 0.000 1.163 51 A CA 1.393 53.364 52.037 -0.111 0.000 0.646 51 A CB -0.373 18.573 19.000 -0.089 0.000 0.806 51 A HN 0.362 nan 8.150 nan 0.000 0.448 52 K N -0.561 119.756 120.400 -0.138 0.000 2.148 52 K HA -0.085 4.235 4.320 -0.001 0.000 0.204 52 K C 2.137 178.733 176.600 -0.007 0.000 1.050 52 K CA 1.247 57.477 56.287 -0.096 0.000 0.942 52 K CB -0.110 32.292 32.500 -0.163 0.000 0.724 52 K HN 0.438 nan 8.250 nan 0.000 0.446 53 R N 0.365 120.829 120.500 -0.061 0.000 2.161 53 R HA -0.034 4.305 4.340 -0.001 0.000 0.213 53 R C 1.372 177.728 176.300 0.093 0.000 1.055 53 R CA 0.905 57.008 56.100 0.005 0.000 0.996 53 R CB 0.058 30.301 30.300 -0.094 0.000 0.901 53 R HN 0.188 nan 8.270 nan 0.000 0.456 54 D N -0.335 120.098 120.400 0.055 0.000 2.183 54 D HA -0.121 4.519 4.640 -0.001 0.000 0.205 54 D C 1.747 178.147 176.300 0.166 0.000 0.962 54 D CA 0.906 54.955 54.000 0.081 0.000 0.849 54 D CB -0.181 40.636 40.800 0.027 0.000 0.978 54 D HN 0.250 nan 8.370 nan 0.000 0.488 55 H N 0.225 119.357 119.070 0.103 0.000 2.321 55 H HA -0.133 4.422 4.556 -0.001 0.000 0.300 55 H C 1.887 177.342 175.328 0.212 0.000 1.087 55 H CA 1.036 57.187 56.048 0.170 0.000 1.319 55 H CB -0.439 29.382 29.762 0.098 0.000 1.379 55 H HN 0.122 nan 8.280 nan 0.000 0.501 56 F N 1.244 121.320 119.950 0.210 0.000 2.293 56 F HA -0.137 4.390 4.527 -0.001 0.000 0.300 56 F C 2.263 178.109 175.800 0.077 0.000 1.086 56 F CA 1.652 59.723 58.000 0.118 0.000 1.375 56 F CB -0.109 38.916 39.000 0.040 0.000 1.045 56 F HN 0.224 nan 8.300 nan 0.000 0.516 57 D N -0.533 119.966 120.400 0.165 0.000 2.117 57 D HA -0.258 4.382 4.640 -0.001 0.000 0.198 57 D C 2.130 178.447 176.300 0.029 0.000 0.982 57 D CA 1.294 55.334 54.000 0.068 0.000 0.828 57 D CB -0.326 40.538 40.800 0.106 0.000 0.967 57 D HN 0.274 nan 8.370 nan 0.000 0.464 58 F N 0.677 120.567 119.950 -0.100 0.000 2.102 58 F HA -0.124 4.402 4.527 -0.001 0.000 0.298 58 F C 1.991 177.687 175.800 -0.174 0.000 1.105 58 F CA 0.944 58.866 58.000 -0.130 0.000 1.239 58 F CB -0.785 38.117 39.000 -0.164 0.000 0.991 58 F HN -0.096 nan 8.300 nan 0.000 0.474 59 V N 0.277 119.980 119.914 -0.352 0.000 2.255 59 V HA -0.369 3.751 4.120 -0.001 0.000 0.247 59 V C 2.414 178.234 176.094 -0.456 0.000 1.051 59 V CA 2.576 64.590 62.300 -0.477 0.000 1.018 59 V CB -1.273 30.356 31.823 -0.324 0.000 0.641 59 V HN 0.443 nan 8.190 nan 0.000 0.445 60 T N -0.685 113.554 114.554 -0.525 0.000 2.665 60 T HA -0.306 4.044 4.350 -0.001 0.000 0.268 60 T C 1.955 176.504 174.700 -0.251 0.000 1.035 60 T CA 1.973 63.812 62.100 -0.436 0.000 1.151 60 T CB -0.300 68.288 68.868 -0.466 0.000 0.862 60 T HN 0.392 nan 8.240 nan 0.000 0.438 61 K N 0.335 120.621 120.400 -0.190 0.000 2.152 61 K HA 0.028 4.348 4.320 -0.001 0.000 0.206 61 K C 2.192 178.709 176.600 -0.138 0.000 1.048 61 K CA 1.297 57.518 56.287 -0.110 0.000 0.933 61 K CB -0.127 32.365 32.500 -0.013 0.000 0.721 61 K HN 0.409 nan 8.250 nan 0.000 0.447 62 M N -1.084 118.376 119.600 -0.233 0.000 2.435 62 M HA 0.027 4.507 4.480 -0.001 0.000 0.265 62 M C 1.979 178.173 176.300 -0.176 0.000 1.104 62 M CA 0.700 55.874 55.300 -0.211 0.000 1.140 62 M CB 0.126 32.543 32.600 -0.305 0.000 1.372 62 M HN -0.095 nan 8.290 nan 0.000 0.456 63 R N 1.965 122.344 120.500 -0.200 0.000 2.075 63 R HA -0.137 4.203 4.340 -0.001 0.000 0.232 63 R C 1.861 178.092 176.300 -0.114 0.000 1.126 63 R CA 1.779 57.784 56.100 -0.159 0.000 0.963 63 R CB -0.422 29.766 30.300 -0.186 0.000 0.858 63 R HN 0.582 nan 8.270 nan 0.000 0.435 64 E N -0.413 119.721 120.200 -0.109 0.000 2.482 64 E HA -0.123 4.227 4.350 -0.001 0.000 0.196 64 E C 0.965 177.529 176.600 -0.061 0.000 1.047 64 E CA 0.576 56.931 56.400 -0.074 0.000 0.869 64 E CB -0.012 29.650 29.700 -0.063 0.000 0.836 64 E HN 0.288 nan 8.360 nan 0.000 0.520 65 R N 0.286 120.744 120.500 -0.070 0.000 2.393 65 R HA 0.156 4.495 4.340 -0.001 0.000 0.244 65 R C 0.499 176.766 176.300 -0.055 0.000 0.920 65 R CA 0.379 56.447 56.100 -0.054 0.000 1.076 65 R CB 0.797 31.065 30.300 -0.053 0.000 1.119 65 R HN 0.276 nan 8.270 nan 0.000 0.524 66 G N 2.047 110.809 108.800 -0.063 0.000 2.291 66 G HA2 -0.240 3.719 3.960 -0.001 0.000 0.271 66 G HA3 -0.240 3.719 3.960 -0.001 0.000 0.271 66 G C -0.163 174.695 174.900 -0.068 0.000 1.099 66 G CA -0.315 44.749 45.100 -0.059 0.000 0.919 66 G HN 0.241 nan 8.290 nan 0.000 0.496 67 I N 0.402 120.920 120.570 -0.087 0.000 2.389 67 I HA 0.213 4.382 4.170 -0.001 0.000 0.288 67 I C -0.136 175.918 176.117 -0.104 0.000 0.999 67 I CA -0.952 60.289 61.300 -0.098 0.000 1.129 67 I CB 1.662 39.592 38.000 -0.117 0.000 1.288 67 I HN 0.091 nan 8.210 nan 0.000 0.444 68 D N 6.879 127.222 120.400 -0.096 0.000 2.356 68 D HA 0.037 4.677 4.640 -0.001 0.000 0.272 68 D C -0.432 175.807 176.300 -0.102 0.000 1.337 68 D CA 0.199 54.143 54.000 -0.093 0.000 0.970 68 D CB 0.607 41.353 40.800 -0.091 0.000 1.092 68 D HN 0.072 nan 8.370 nan 0.000 0.516 69 V N 6.116 125.966 119.914 -0.106 0.000 2.372 69 V HA 0.157 4.277 4.120 -0.001 0.000 0.261 69 V C 0.649 176.703 176.094 -0.066 0.000 1.055 69 V CA -0.617 61.616 62.300 -0.111 0.000 0.930 69 V CB 0.625 32.356 31.823 -0.155 0.000 1.031 69 V HN 0.395 nan 8.190 nan 0.000 0.479 70 L N 4.420 125.615 121.223 -0.046 0.000 2.312 70 L HA 0.590 4.929 4.340 -0.001 0.000 0.281 70 L C 0.295 177.177 176.870 0.020 0.000 1.070 70 L CA -0.239 54.593 54.840 -0.014 0.000 0.805 70 L CB 1.333 43.388 42.059 -0.007 0.000 1.174 70 L HN 0.537 nan 8.230 nan 0.000 0.434 71 E N 2.806 123.028 120.200 0.036 0.000 2.183 71 E HA 0.182 4.532 4.350 -0.001 0.000 0.271 71 E C 0.238 176.872 176.600 0.057 0.000 0.919 71 E CA -0.491 55.948 56.400 0.066 0.000 0.781 71 E CB 2.159 31.907 29.700 0.079 0.000 1.140 71 E HN 0.640 nan 8.360 nan 0.000 0.402 72 M N 3.479 123.109 119.600 0.050 0.000 2.059 72 M HA -0.212 4.268 4.480 -0.001 0.000 0.259 72 M C 1.406 177.688 176.300 -0.031 0.000 1.072 72 M CA 1.760 57.052 55.300 -0.013 0.000 1.117 72 M CB -0.291 32.268 32.600 -0.068 0.000 1.320 72 M HN 0.698 nan 8.290 nan 0.000 0.408 73 H N -0.311 118.749 119.070 -0.016 0.000 2.325 73 H HA -0.219 4.337 4.556 -0.001 0.000 0.293 73 H C 1.833 177.161 175.328 0.000 0.000 1.106 73 H CA 2.506 58.543 56.048 -0.018 0.000 1.247 73 H CB -0.406 29.332 29.762 -0.040 0.000 1.359 73 H HN 0.475 nan 8.280 nan 0.000 0.488 74 N N 0.012 118.788 118.700 0.127 0.000 2.039 74 N HA -0.110 4.630 4.740 -0.001 0.000 0.193 74 N C 1.707 177.264 175.510 0.078 0.000 1.044 74 N CA 1.044 54.147 53.050 0.088 0.000 0.847 74 N CB -0.233 38.297 38.487 0.073 0.000 1.030 74 N HN 0.199 nan 8.380 nan 0.000 0.422 75 L N 0.359 121.608 121.223 0.043 0.000 2.081 75 L HA -0.184 4.155 4.340 -0.001 0.000 0.212 75 L C 2.292 179.217 176.870 0.091 0.000 1.080 75 L CA 0.786 55.629 54.840 0.005 0.000 0.754 75 L CB -0.459 41.548 42.059 -0.087 0.000 0.893 75 L HN 0.368 nan 8.230 nan 0.000 0.433 76 L N -0.657 120.600 121.223 0.056 0.000 2.141 76 L HA -0.170 4.170 4.340 -0.001 0.000 0.209 76 L C 2.431 179.348 176.870 0.078 0.000 1.094 76 L CA 1.465 56.340 54.840 0.058 0.000 0.763 76 L CB -0.370 41.684 42.059 -0.009 0.000 0.908 76 L HN 0.361 nan 8.230 nan 0.000 0.437 77 T N -0.706 113.896 114.554 0.080 0.000 2.732 77 T HA -0.156 4.194 4.350 -0.001 0.000 0.261 77 T C 1.574 176.327 174.700 0.087 0.000 1.040 77 T CA 1.193 63.335 62.100 0.070 0.000 1.145 77 T CB -0.157 68.748 68.868 0.061 0.000 0.866 77 T HN 0.388 nan 8.240 nan 0.000 0.427 78 E N 0.806 121.084 120.200 0.130 0.000 2.160 78 E HA -0.123 4.227 4.350 -0.001 0.000 0.195 78 E C 2.250 178.943 176.600 0.156 0.000 0.991 78 E CA 1.364 57.849 56.400 0.142 0.000 0.810 78 E CB -0.289 29.546 29.700 0.225 0.000 0.742 78 E HN 0.397 nan 8.360 nan 0.000 0.466 79 T N 1.441 116.130 114.554 0.225 0.000 2.735 79 T HA -0.052 4.297 4.350 -0.001 0.000 0.256 79 T C 1.917 176.669 174.700 0.086 0.000 1.042 79 T CA 0.467 62.694 62.100 0.212 0.000 1.147 79 T CB -0.219 68.815 68.868 0.277 0.000 0.865 79 T HN 0.157 nan 8.240 nan 0.000 0.421 80 I N 1.220 121.826 120.570 0.061 0.000 2.479 80 I HA -0.297 3.872 4.170 -0.001 0.000 0.258 80 I C 2.469 178.576 176.117 -0.016 0.000 1.165 80 I CA 1.337 62.641 61.300 0.008 0.000 1.422 80 I CB -0.139 37.871 38.000 0.016 0.000 1.087 80 I HN 0.251 nan 8.210 nan 0.000 0.441 81 Q N 1.079 120.881 119.800 0.004 0.000 2.112 81 Q HA -0.202 4.137 4.340 -0.001 0.000 0.206 81 Q C 1.014 176.996 176.000 -0.030 0.000 0.987 81 Q CA 1.246 57.044 55.803 -0.009 0.000 0.858 81 Q CB -0.282 28.458 28.738 0.004 0.000 0.905 81 Q HN 0.409 nan 8.270 nan 0.000 0.420 82 N N 0.226 118.899 118.700 -0.045 0.000 2.405 82 N HA 0.016 4.756 4.740 -0.001 0.000 0.260 82 N C -2.175 173.258 175.510 -0.127 0.000 1.152 82 N CA -1.450 51.556 53.050 -0.074 0.000 0.948 82 N CB 1.122 39.562 38.487 -0.079 0.000 1.111 82 N HN -0.047 nan 8.380 nan 0.000 0.485 83 P HA -0.164 nan 4.420 nan 0.000 0.217 83 P C 0.712 177.939 177.300 -0.121 0.000 1.148 83 P CA 1.370 64.421 63.100 -0.082 0.000 0.834 83 P CB 0.444 32.117 31.700 -0.045 0.000 0.783 84 E N -0.767 119.334 120.200 -0.165 0.000 2.016 84 E HA -0.123 4.227 4.350 -0.001 0.000 0.190 84 E C 2.183 178.416 176.600 -0.613 0.000 0.985 84 E CA 0.998 57.266 56.400 -0.221 0.000 0.802 84 E CB -0.643 29.008 29.700 -0.082 0.000 0.762 84 E HN 0.063 nan 8.360 nan 0.000 0.448 85 A N 2.203 124.323 122.820 -1.167 0.000 1.929 85 A HA -0.245 4.075 4.320 -0.001 0.000 0.221 85 A C 2.169 179.462 177.584 -0.486 0.000 1.211 85 A CA 1.602 52.714 52.037 -1.541 0.000 0.657 85 A CB -0.845 17.734 19.000 -0.702 0.000 0.827 85 A HN 0.316 nan 8.150 nan 0.000 0.462 86 L N -0.368 120.696 121.223 -0.265 0.000 2.109 86 L HA -0.120 4.220 4.340 -0.001 0.000 0.207 86 L C 2.233 179.075 176.870 -0.047 0.000 1.086 86 L CA 2.694 57.474 54.840 -0.100 0.000 0.760 86 L CB -0.953 41.056 42.059 -0.083 0.000 0.910 86 L HN 0.611 nan 8.230 nan 0.000 0.437 87 K N -0.816 119.555 120.400 -0.047 0.000 1.985 87 K HA -0.292 4.027 4.320 -0.001 0.000 0.210 87 K C 2.100 178.750 176.600 0.082 0.000 1.047 87 K CA 2.109 58.405 56.287 0.015 0.000 0.932 87 K CB -0.641 31.879 32.500 0.033 0.000 0.716 87 K HN 0.361 nan 8.250 nan 0.000 0.439 88 W N 1.794 123.059 121.300 -0.058 0.000 2.290 88 W HA -0.248 4.412 4.660 -0.000 0.000 0.311 88 W C 1.671 178.212 176.519 0.037 0.000 1.238 88 W CA 2.056 59.428 57.345 0.046 0.000 1.255 88 W CB -0.220 29.358 29.460 0.198 0.000 1.145 88 W HN 0.118 nan 8.180 nan 0.000 0.506 89 I N -0.571 120.046 120.570 0.078 0.000 2.277 89 I HA -0.296 3.874 4.170 -0.001 0.000 0.243 89 I C 2.327 178.378 176.117 -0.110 0.000 1.094 89 I CA 1.111 62.371 61.300 -0.067 0.000 1.393 89 I CB -0.742 37.280 38.000 0.038 0.000 1.078 89 I HN -0.057 nan 8.210 nan 0.000 0.417 90 L N 0.268 121.455 121.223 -0.060 0.000 2.093 90 L HA -0.203 4.137 4.340 -0.001 0.000 0.208 90 L C 1.968 178.794 176.870 -0.073 0.000 1.085 90 L CA 1.209 56.016 54.840 -0.055 0.000 0.755 90 L CB -0.741 41.297 42.059 -0.034 0.000 0.904 90 L HN 0.202 nan 8.230 nan 0.000 0.435 91 D N 0.067 120.417 120.400 -0.084 0.000 2.182 91 D HA -0.150 4.490 4.640 -0.001 0.000 0.201 91 D C 2.327 178.549 176.300 -0.130 0.000 0.986 91 D CA 1.149 55.098 54.000 -0.086 0.000 0.847 91 D CB 0.063 40.823 40.800 -0.065 0.000 0.942 91 D HN 0.242 nan 8.370 nan 0.000 0.467 92 R N -0.528 119.847 120.500 -0.208 0.000 2.146 92 R HA 0.170 4.510 4.340 -0.001 0.000 0.206 92 R C 2.040 178.253 176.300 -0.145 0.000 1.049 92 R CA 0.336 56.304 56.100 -0.219 0.000 1.029 92 R CB 0.163 30.231 30.300 -0.387 0.000 0.949 92 R HN -0.017 nan 8.270 nan 0.000 0.471 93 K N 0.611 120.935 120.400 -0.127 0.000 2.103 93 K HA -0.001 4.319 4.320 -0.001 0.000 0.204 93 K C -0.189 176.386 176.600 -0.041 0.000 1.052 93 K CA 0.873 57.116 56.287 -0.074 0.000 0.945 93 K CB 0.260 32.724 32.500 -0.059 0.000 0.722 93 K HN -0.069 nan 8.250 nan 0.000 0.443 94 I N 2.043 122.590 120.570 -0.039 0.000 2.287 94 I HA 0.076 4.246 4.170 -0.001 0.000 0.290 94 I C -0.263 175.842 176.117 -0.020 0.000 1.069 94 I CA -0.013 61.277 61.300 -0.017 0.000 1.237 94 I CB 1.113 39.110 38.000 -0.005 0.000 1.418 94 I HN 0.110 nan 8.210 nan 0.000 0.481 95 T N 1.807 116.351 114.554 -0.015 0.000 2.883 95 T HA 0.676 5.026 4.350 -0.001 0.000 0.296 95 T C 0.935 175.632 174.700 -0.005 0.000 1.117 95 T CA -0.336 61.755 62.100 -0.015 0.000 1.006 95 T CB 1.700 70.554 68.868 -0.023 0.000 1.191 95 T HN 0.320 nan 8.240 nan 0.000 0.508 96 A N 0.484 123.302 122.820 -0.004 0.000 2.131 96 A HA -0.023 4.297 4.320 -0.001 0.000 0.220 96 A C 1.786 179.371 177.584 0.001 0.000 1.158 96 A CA 1.639 53.677 52.037 0.001 0.000 0.665 96 A CB -0.850 18.150 19.000 0.001 0.000 0.795 96 A HN 0.866 nan 8.150 nan 0.000 0.460 97 D N -0.571 119.827 120.400 -0.002 0.000 2.197 97 D HA -0.070 4.569 4.640 -0.001 0.000 0.212 97 D C 2.574 178.875 176.300 0.001 0.000 0.963 97 D CA 1.606 55.605 54.000 -0.002 0.000 0.864 97 D CB -0.218 40.579 40.800 -0.005 0.000 1.009 97 D HN 0.559 nan 8.370 nan 0.000 0.479 98 S N -0.082 115.618 115.700 -0.000 0.000 2.355 98 S HA -0.075 4.394 4.470 -0.001 0.000 0.222 98 S C 1.903 176.512 174.600 0.015 0.000 1.031 98 S CA 1.010 59.213 58.200 0.005 0.000 0.993 98 S CB -0.241 62.956 63.200 -0.004 0.000 0.859 98 S HN 0.070 nan 8.310 nan 0.000 0.453 99 V N 0.643 120.566 119.914 0.014 0.000 3.502 99 V HA 0.489 4.609 4.120 -0.001 0.000 0.288 99 V C 0.982 177.088 176.094 0.020 0.000 1.461 99 V CA 0.226 62.539 62.300 0.022 0.000 1.029 99 V CB -0.472 31.366 31.823 0.024 0.000 0.843 99 V HN 0.930 nan 8.190 nan 0.000 0.438 100 G N 0.229 109.038 108.800 0.014 0.000 2.767 100 G HA2 -0.172 3.788 3.960 -0.001 0.000 0.686 100 G HA3 -0.172 3.788 3.960 -0.001 0.000 0.686 100 G C 0.336 175.243 174.900 0.013 0.000 1.213 100 G CA -0.140 44.969 45.100 0.015 0.000 0.803 100 G HN 0.137 nan 8.290 nan 0.000 0.603 101 L N 1.193 122.423 121.223 0.011 0.000 2.113 101 L HA -0.301 4.038 4.340 -0.001 0.000 0.237 101 L C 2.802 179.676 176.870 0.006 0.000 1.113 101 L CA 2.622 57.468 54.840 0.009 0.000 0.837 101 L CB -0.485 41.580 42.059 0.010 0.000 0.929 101 L HN 1.045 nan 8.230 nan 0.000 0.449 102 G N -1.673 107.131 108.800 0.006 0.000 3.379 102 G HA2 0.346 4.305 3.960 -0.001 0.000 0.253 102 G HA3 0.346 4.305 3.960 -0.001 0.000 0.253 102 G C 0.997 175.892 174.900 -0.007 0.000 1.262 102 G CA -0.220 44.879 45.100 -0.001 0.000 0.959 102 G HN 0.315 nan 8.290 nan 0.000 0.524 103 L N -0.691 120.531 121.223 -0.001 0.000 3.406 103 L HA 0.037 4.376 4.340 -0.001 0.000 0.309 103 L C 2.793 179.668 176.870 0.008 0.000 1.159 103 L CA 0.829 55.667 54.840 -0.003 0.000 1.122 103 L CB -0.182 41.875 42.059 -0.003 0.000 1.633 103 L HN 0.308 nan 8.230 nan 0.000 0.607 104 T N -1.841 112.718 114.554 0.009 0.000 2.592 104 T HA -0.263 4.086 4.350 -0.001 0.000 0.267 104 T C 1.887 176.598 174.700 0.018 0.000 1.060 104 T CA 2.244 64.352 62.100 0.012 0.000 1.167 104 T CB -0.648 68.224 68.868 0.007 0.000 0.863 104 T HN 0.174 nan 8.240 nan 0.000 0.431 105 S N 1.493 117.202 115.700 0.015 0.000 2.345 105 S HA -0.088 4.382 4.470 -0.001 0.000 0.220 105 S C 2.149 176.770 174.600 0.034 0.000 1.031 105 S CA 1.360 59.572 58.200 0.020 0.000 0.996 105 S CB -0.462 62.746 63.200 0.014 0.000 0.882 105 S HN 0.672 nan 8.310 nan 0.000 0.445 106 E N 1.057 121.273 120.200 0.027 0.000 2.033 106 E HA -0.176 4.173 4.350 -0.001 0.000 0.199 106 E C 2.126 178.777 176.600 0.086 0.000 1.011 106 E CA 1.141 57.562 56.400 0.035 0.000 0.815 106 E CB -0.337 29.358 29.700 -0.008 0.000 0.755 106 E HN 0.236 nan 8.360 nan 0.000 0.451 107 L N 1.304 122.571 121.223 0.072 0.000 2.012 107 L HA -0.210 4.129 4.340 -0.001 0.000 0.210 107 L C 2.461 179.429 176.870 0.163 0.000 1.073 107 L CA 1.837 56.757 54.840 0.134 0.000 0.748 107 L CB -0.554 41.553 42.059 0.079 0.000 0.891 107 L HN 0.098 nan 8.230 nan 0.000 0.431 108 R N -0.793 119.758 120.500 0.084 0.000 2.066 108 R HA -0.115 4.224 4.340 -0.001 0.000 0.232 108 R C 2.341 178.664 176.300 0.038 0.000 1.131 108 R CA 1.655 57.782 56.100 0.045 0.000 0.955 108 R CB -0.009 30.303 30.300 0.019 0.000 0.851 108 R HN 0.356 nan 8.270 nan 0.000 0.432 109 S N 0.253 115.989 115.700 0.060 0.000 2.353 109 S HA -0.209 4.261 4.470 -0.001 0.000 0.222 109 S C 1.231 175.871 174.600 0.067 0.000 1.035 109 S CA 1.442 59.673 58.200 0.051 0.000 1.025 109 S CB -0.579 62.657 63.200 0.060 0.000 0.902 109 S HN 0.540 nan 8.310 nan 0.000 0.440 110 W N 2.617 123.884 121.300 -0.055 0.000 2.315 110 W HA -0.161 4.499 4.660 -0.000 0.000 0.323 110 W C 1.783 178.250 176.519 -0.087 0.000 1.233 110 W CA 1.279 58.581 57.345 -0.073 0.000 1.267 110 W CB -0.894 28.509 29.460 -0.095 0.000 1.160 110 W HN 0.191 nan 8.180 nan 0.000 0.474 111 L N 0.368 121.410 121.223 -0.301 0.000 2.021 111 L HA -0.313 4.027 4.340 -0.001 0.000 0.215 111 L C 2.423 179.071 176.870 -0.370 0.000 1.074 111 L CA 2.258 56.798 54.840 -0.500 0.000 0.760 111 L CB -1.118 40.821 42.059 -0.199 0.000 0.889 111 L HN 0.081 nan 8.230 nan 0.000 0.433 112 E N -0.202 119.878 120.200 -0.200 0.000 2.153 112 E HA -0.169 4.181 4.350 -0.001 0.000 0.194 112 E C 1.845 178.353 176.600 -0.154 0.000 0.988 112 E CA 1.338 57.652 56.400 -0.143 0.000 0.811 112 E CB -0.054 29.599 29.700 -0.077 0.000 0.746 112 E HN 0.504 nan 8.360 nan 0.000 0.466 113 S N 0.239 115.828 115.700 -0.184 0.000 2.851 113 S HA 0.087 4.556 4.470 -0.001 0.000 0.227 113 S C 0.395 174.881 174.600 -0.190 0.000 0.958 113 S CA -0.051 58.063 58.200 -0.144 0.000 0.990 113 S CB -0.453 62.696 63.200 -0.084 0.000 0.790 113 S HN 0.030 nan 8.310 nan 0.000 0.509 114 L N 0.973 122.049 121.223 -0.244 0.000 2.331 114 L HA 0.512 4.852 4.340 -0.001 0.000 0.275 114 L C 0.329 177.128 176.870 -0.119 0.000 1.022 114 L CA -0.961 53.746 54.840 -0.222 0.000 0.812 114 L CB 0.874 42.723 42.059 -0.350 0.000 1.257 114 L HN 0.020 nan 8.230 nan 0.000 0.435 115 E N 2.605 122.761 120.200 -0.074 0.000 2.351 115 E HA 0.038 4.387 4.350 -0.001 0.000 0.266 115 E C -1.642 174.938 176.600 -0.033 0.000 1.031 115 E CA -1.460 54.915 56.400 -0.041 0.000 0.911 115 E CB 1.090 30.777 29.700 -0.021 0.000 0.986 115 E HN 0.308 nan 8.360 nan 0.000 0.446 116 P HA -0.290 nan 4.420 nan 0.000 0.226 116 P C 1.044 178.346 177.300 0.002 0.000 1.154 116 P CA 2.235 65.326 63.100 -0.015 0.000 0.918 116 P CB 0.091 31.787 31.700 -0.006 0.000 0.790 117 R N -1.275 119.228 120.500 0.006 0.000 2.275 117 R HA 0.049 4.388 4.340 -0.001 0.000 0.199 117 R C 1.916 178.224 176.300 0.014 0.000 0.989 117 R CA 1.013 57.123 56.100 0.016 0.000 1.016 117 R CB -0.345 29.961 30.300 0.009 0.000 0.918 117 R HN 0.049 nan 8.270 nan 0.000 0.473 118 K N 0.805 121.213 120.400 0.013 0.000 2.211 118 K HA 0.044 4.364 4.320 -0.001 0.000 0.201 118 K C 1.740 178.403 176.600 0.105 0.000 1.052 118 K CA 0.357 56.663 56.287 0.032 0.000 0.973 118 K CB -0.073 32.458 32.500 0.051 0.000 0.766 118 K HN 0.178 nan 8.250 nan 0.000 0.466 119 L N 0.562 121.817 121.223 0.054 0.000 2.093 119 L HA 0.071 4.410 4.340 -0.001 0.000 0.208 119 L C 1.960 178.874 176.870 0.074 0.000 1.085 119 L CA 2.010 56.875 54.840 0.042 0.000 0.755 119 L CB -0.886 41.143 42.059 -0.049 0.000 0.904 119 L HN 0.201 nan 8.230 nan 0.000 0.435 120 A N -1.010 121.841 122.820 0.052 0.000 1.877 120 A HA -0.187 4.132 4.320 -0.001 0.000 0.216 120 A C 2.203 179.835 177.584 0.080 0.000 1.186 120 A CA 1.527 53.595 52.037 0.051 0.000 0.620 120 A CB -0.633 18.407 19.000 0.065 0.000 0.822 120 A HN 0.495 nan 8.150 nan 0.000 0.443 121 E N -0.855 119.392 120.200 0.078 0.000 2.086 121 E HA -0.241 4.108 4.350 -0.001 0.000 0.200 121 E C 1.807 178.369 176.600 -0.064 0.000 1.012 121 E CA 1.784 58.184 56.400 -0.001 0.000 0.812 121 E CB -0.343 29.245 29.700 -0.187 0.000 0.743 121 E HN 0.805 nan 8.360 nan 0.000 0.453 122 Y N 0.336 120.645 120.300 0.015 0.000 2.337 122 Y HA -0.044 4.506 4.550 -0.000 0.000 0.293 122 Y C 2.404 178.295 175.900 -0.014 0.000 1.123 122 Y CA 0.519 58.626 58.100 0.011 0.000 1.201 122 Y CB -0.277 38.191 38.460 0.013 0.000 1.011 122 Y HN -0.012 nan 8.280 nan 0.000 0.545 123 L N -0.548 120.745 121.223 0.116 0.000 2.042 123 L HA -0.254 4.086 4.340 -0.001 0.000 0.210 123 L C 1.902 178.764 176.870 -0.013 0.000 1.076 123 L CA 1.574 56.436 54.840 0.037 0.000 0.749 123 L CB -0.475 41.587 42.059 0.005 0.000 0.893 123 L HN 0.276 nan 8.230 nan 0.000 0.432 124 I N -1.312 119.230 120.570 -0.045 0.000 2.867 124 I HA -0.012 4.157 4.170 -0.001 0.000 0.265 124 I C 2.314 178.391 176.117 -0.066 0.000 1.162 124 I CA 0.866 62.108 61.300 -0.096 0.000 1.471 124 I CB -0.387 37.462 38.000 -0.252 0.000 1.123 124 I HN 0.174 nan 8.210 nan 0.000 0.440 125 G N 0.551 109.331 108.800 -0.033 0.000 2.838 125 G HA2 0.394 4.353 3.960 -0.001 0.000 0.210 125 G HA3 0.394 4.353 3.960 -0.001 0.000 0.210 125 G C 0.856 175.676 174.900 -0.134 0.000 1.153 125 G CA 0.504 45.553 45.100 -0.085 0.000 0.778 125 G HN 0.533 nan 8.290 nan 0.000 0.539 126 G N -1.545 107.222 108.800 -0.055 0.000 2.758 126 G HA2 0.084 4.043 3.960 -0.001 0.000 0.686 126 G HA3 0.084 4.043 3.960 -0.001 0.000 0.686 126 G C -0.885 174.080 174.900 0.107 0.000 1.389 126 G CA -0.413 44.640 45.100 -0.078 0.000 0.845 126 G HN 0.900 nan 8.290 nan 0.000 0.572 127 V N 0.983 120.970 119.914 0.121 0.000 2.577 127 V HA 0.796 4.916 4.120 -0.001 0.000 0.303 127 V C 0.826 177.041 176.094 0.202 0.000 1.042 127 V CA 0.007 62.452 62.300 0.242 0.000 0.872 127 V CB 1.207 33.166 31.823 0.226 0.000 0.998 127 V HN 2.111 nan 8.190 nan 0.000 0.423 128 A N 3.345 126.308 122.820 0.239 0.000 2.242 128 A HA 0.863 5.182 4.320 -0.001 0.000 0.304 128 A C 1.416 179.042 177.584 0.070 0.000 1.100 128 A CA 0.276 52.479 52.037 0.278 0.000 0.860 128 A CB 0.931 20.114 19.000 0.305 0.000 1.168 128 A HN 1.278 nan 8.150 nan 0.000 0.503 129 A N -0.111 122.727 122.820 0.031 0.000 1.902 129 A HA -0.127 4.193 4.320 -0.001 0.000 0.217 129 A C 1.505 179.008 177.584 -0.134 0.000 1.181 129 A CA 1.955 53.951 52.037 -0.068 0.000 0.623 129 A CB -0.820 18.147 19.000 -0.055 0.000 0.818 129 A HN 0.826 nan 8.150 nan 0.000 0.443 130 D N 0.941 121.293 120.400 -0.080 0.000 2.116 130 D HA -0.201 4.439 4.640 -0.001 0.000 0.193 130 D C 1.008 177.207 176.300 -0.168 0.000 0.998 130 D CA 1.652 55.597 54.000 -0.091 0.000 0.836 130 D CB -0.710 40.075 40.800 -0.026 0.000 0.951 130 D HN 0.448 nan 8.370 nan 0.000 0.449 131 D N 0.732 121.024 120.400 -0.179 0.000 2.280 131 D HA -0.094 4.546 4.640 -0.001 0.000 0.206 131 D C 1.054 176.813 176.300 -0.901 0.000 0.988 131 D CA 0.507 54.306 54.000 -0.335 0.000 0.886 131 D CB -0.152 40.515 40.800 -0.222 0.000 0.914 131 D HN 0.308 nan 8.370 nan 0.000 0.473 132 L N 0.668 121.395 121.223 -0.826 0.000 2.379 132 L HA 0.309 4.648 4.340 -0.001 0.000 0.269 132 L C -1.936 174.623 176.870 -0.517 0.000 1.084 132 L CA -1.990 52.281 54.840 -0.949 0.000 0.802 132 L CB 0.726 42.421 42.059 -0.607 0.000 1.175 132 L HN -0.310 nan 8.230 nan 0.000 0.448 133 P HA 0.020 nan 4.420 nan 0.000 0.270 133 P C -0.567 176.638 177.300 -0.158 0.000 1.227 133 P CA -0.217 62.760 63.100 -0.205 0.000 0.788 133 P CB 0.474 32.099 31.700 -0.124 0.000 0.926 134 A N 1.629 124.388 122.820 -0.102 0.000 2.492 134 A HA 0.474 4.794 4.320 -0.001 0.000 0.236 134 A C 0.312 177.850 177.584 -0.078 0.000 1.078 134 A CA 1.023 53.009 52.037 -0.084 0.000 0.773 134 A CB -0.614 18.352 19.000 -0.057 0.000 1.023 134 A HN 0.653 nan 8.150 nan 0.000 0.504 135 S N -0.906 114.750 115.700 -0.073 0.000 2.688 135 S HA 0.245 4.714 4.470 -0.001 0.000 0.266 135 S C 0.251 174.814 174.600 -0.062 0.000 1.061 135 S CA 0.070 58.232 58.200 -0.063 0.000 0.844 135 S CB 0.776 63.932 63.200 -0.073 0.000 1.103 135 S HN 0.808 nan 8.310 nan 0.000 0.471 136 E N 0.457 120.625 120.200 -0.053 0.000 2.158 136 E HA 0.065 4.415 4.350 -0.001 0.000 0.191 136 E C 1.724 178.281 176.600 -0.072 0.000 0.982 136 E CA 1.091 57.459 56.400 -0.054 0.000 0.823 136 E CB -0.811 28.866 29.700 -0.040 0.000 0.766 136 E HN 0.723 nan 8.360 nan 0.000 0.468 137 G N 1.315 110.073 108.800 -0.070 0.000 2.736 137 G HA2 -0.308 3.652 3.960 -0.001 0.000 0.214 137 G HA3 -0.308 3.652 3.960 -0.001 0.000 0.214 137 G C 1.638 176.473 174.900 -0.108 0.000 1.327 137 G CA 1.328 46.380 45.100 -0.081 0.000 0.818 137 G HN 0.386 nan 8.290 nan 0.000 0.611 138 A N 0.977 123.733 122.820 -0.108 0.000 1.986 138 A HA -0.162 4.158 4.320 -0.001 0.000 0.220 138 A C 2.260 179.770 177.584 -0.122 0.000 1.171 138 A CA 2.371 54.338 52.037 -0.118 0.000 0.640 138 A CB -0.573 18.348 19.000 -0.132 0.000 0.811 138 A HN 0.453 nan 8.150 nan 0.000 0.451 139 N N 0.231 118.864 118.700 -0.112 0.000 2.135 139 N HA -0.068 4.672 4.740 -0.001 0.000 0.186 139 N C 1.425 176.855 175.510 -0.133 0.000 1.027 139 N CA 1.543 54.532 53.050 -0.101 0.000 0.849 139 N CB -0.574 37.868 38.487 -0.075 0.000 1.002 139 N HN 0.736 nan 8.380 nan 0.000 0.425 140 I N -1.421 119.048 120.570 -0.168 0.000 3.616 140 I HA 0.179 4.349 4.170 -0.001 0.000 0.306 140 I C 0.855 176.650 176.117 -0.536 0.000 1.232 140 I CA 0.484 61.631 61.300 -0.254 0.000 1.182 140 I CB -0.005 37.878 38.000 -0.196 0.000 1.007 140 I HN 0.015 nan 8.210 nan 0.000 0.479 141 L N -0.140 120.851 121.223 -0.387 0.000 2.854 141 L HA 0.309 4.649 4.340 -0.001 0.000 0.249 141 L C 1.844 178.614 176.870 -0.168 0.000 1.091 141 L CA 0.828 55.434 54.840 -0.391 0.000 0.935 141 L CB -0.129 41.805 42.059 -0.209 0.000 1.367 141 L HN -0.019 nan 8.230 nan 0.000 0.524 142 K N -0.351 119.979 120.400 -0.117 0.000 2.296 142 K HA -0.011 4.309 4.320 -0.001 0.000 0.200 142 K C 1.885 178.476 176.600 -0.015 0.000 1.048 142 K CA 1.435 57.689 56.287 -0.054 0.000 0.966 142 K CB -0.064 32.399 32.500 -0.062 0.000 0.754 142 K HN 0.375 nan 8.250 nan 0.000 0.466 143 M N 0.104 119.689 119.600 -0.026 0.000 2.175 143 M HA -0.179 4.301 4.480 -0.001 0.000 0.264 143 M C 1.288 177.764 176.300 0.294 0.000 1.063 143 M CA 1.627 56.994 55.300 0.111 0.000 1.119 143 M CB 0.015 32.660 32.600 0.075 0.000 1.377 143 M HN 0.048 nan 8.290 nan 0.000 0.415 144 Y N 0.297 120.684 120.300 0.145 0.000 2.181 144 Y HA -0.152 4.397 4.550 -0.001 0.000 0.288 144 Y C 2.638 178.595 175.900 0.096 0.000 1.146 144 Y CA 1.427 59.643 58.100 0.194 0.000 1.164 144 Y CB -1.218 37.443 38.460 0.336 0.000 0.982 144 Y HN 0.349 nan 8.280 nan 0.000 0.515 145 R N 0.670 121.308 120.500 0.231 0.000 2.148 145 R HA -0.176 4.164 4.340 -0.001 0.000 0.227 145 R C 1.978 178.288 176.300 0.016 0.000 1.103 145 R CA 1.253 57.399 56.100 0.077 0.000 0.983 145 R CB 0.004 30.320 30.300 0.028 0.000 0.874 145 R HN 0.303 nan 8.270 nan 0.000 0.451 146 E N 0.079 120.302 120.200 0.038 0.000 1.995 146 E HA -0.226 4.123 4.350 -0.001 0.000 0.207 146 E C 1.540 178.089 176.600 -0.086 0.000 1.016 146 E CA 2.250 58.596 56.400 -0.090 0.000 0.865 146 E CB -0.490 29.088 29.700 -0.203 0.000 0.797 146 E HN 0.369 nan 8.360 nan 0.000 0.491 147 Y N 0.070 120.357 120.300 -0.022 0.000 2.176 147 Y HA 0.089 4.639 4.550 -0.001 0.000 0.291 147 Y C 2.359 178.199 175.900 -0.100 0.000 1.122 147 Y CA 0.772 58.846 58.100 -0.044 0.000 1.128 147 Y CB -0.801 37.646 38.460 -0.023 0.000 1.005 147 Y HN 0.040 nan 8.280 nan 0.000 0.509 148 L N -0.085 121.168 121.223 0.049 0.000 2.265 148 L HA 0.037 4.377 4.340 -0.001 0.000 0.215 148 L C 1.504 178.163 176.870 -0.352 0.000 1.117 148 L CA 1.010 55.700 54.840 -0.249 0.000 0.782 148 L CB -1.182 40.566 42.059 -0.519 0.000 0.914 148 L HN 0.515 nan 8.230 nan 0.000 0.441 149 G N 0.293 108.968 108.800 -0.209 0.000 2.351 149 G HA2 -0.228 3.732 3.960 -0.001 0.000 0.297 149 G HA3 -0.228 3.732 3.960 -0.001 0.000 0.297 149 G C 0.176 174.983 174.900 -0.155 0.000 1.054 149 G CA -0.018 44.993 45.100 -0.148 0.000 1.123 149 G HN 0.360 nan 8.290 nan 0.000 0.512 150 H N -0.342 118.727 119.070 -0.002 0.000 2.469 150 H HA 0.555 5.111 4.556 -0.001 0.000 0.289 150 H C 1.102 176.371 175.328 -0.097 0.000 1.595 150 H CA 0.170 56.201 56.048 -0.028 0.000 1.536 150 H CB 0.531 30.303 29.762 0.016 0.000 1.726 150 H HN 0.292 nan 8.280 nan 0.000 0.794 151 S N 0.366 116.092 115.700 0.043 0.000 3.158 151 S HA 0.054 4.524 4.470 -0.001 0.000 0.215 151 S C 1.336 175.772 174.600 -0.274 0.000 1.359 151 S CA -0.175 57.903 58.200 -0.202 0.000 0.974 151 S CB -0.178 62.946 63.200 -0.127 0.000 1.336 151 S HN 0.569 nan 8.310 nan 0.000 0.488 152 S N 3.221 118.741 115.700 -0.300 0.000 2.475 152 S HA -0.184 4.285 4.470 -0.001 0.000 0.263 152 S C 0.301 174.887 174.600 -0.023 0.000 1.079 152 S CA 1.263 59.355 58.200 -0.180 0.000 1.029 152 S CB -0.733 62.345 63.200 -0.204 0.000 0.811 152 S HN 0.704 nan 8.310 nan 0.000 0.489 153 F N 1.446 121.420 119.950 0.040 0.000 2.502 153 F HA 0.255 4.782 4.527 -0.000 0.000 0.371 153 F C 0.866 176.683 175.800 0.029 0.000 1.083 153 F CA -0.824 57.197 58.000 0.036 0.000 1.174 153 F CB 0.075 39.097 39.000 0.036 0.000 1.096 153 F HN -0.046 nan 8.300 nan 0.000 0.545 154 L N 2.666 124.021 121.223 0.220 0.000 2.341 154 L HA 0.103 4.443 4.340 -0.001 0.000 0.214 154 L C 0.225 177.166 176.870 0.118 0.000 1.115 154 L CA 0.773 55.686 54.840 0.121 0.000 0.820 154 L CB -0.749 41.354 42.059 0.073 0.000 0.944 154 L HN 0.357 nan 8.230 nan 0.000 0.452 155 L N 0.847 122.156 121.223 0.143 0.000 2.410 155 L HA 0.571 4.911 4.340 -0.001 0.000 0.270 155 L C -2.617 174.286 176.870 0.055 0.000 0.983 155 L CA -1.294 53.599 54.840 0.088 0.000 0.822 155 L CB 2.464 44.565 42.059 0.070 0.000 1.285 155 L HN -0.223 nan 8.230 nan 0.000 0.409 156 P HA 0.428 nan 4.420 nan 0.000 0.293 156 P C -2.878 174.293 177.300 -0.216 0.000 1.291 156 P CA -2.109 60.931 63.100 -0.101 0.000 0.867 156 P CB 1.337 33.088 31.700 0.085 0.000 1.074 157 P HA 0.140 nan 4.420 nan 0.000 0.272 157 P C -0.431 176.763 177.300 -0.177 0.000 1.254 157 P CA 0.191 63.115 63.100 -0.294 0.000 0.795 157 P CB 0.684 32.151 31.700 -0.389 0.000 1.022 158 L N 0.112 121.236 121.223 -0.165 0.000 2.511 158 L HA 0.222 4.562 4.340 -0.001 0.000 0.252 158 L C -1.492 175.283 176.870 -0.158 0.000 1.542 158 L CA -1.387 53.390 54.840 -0.105 0.000 0.822 158 L CB 1.621 43.643 42.059 -0.061 0.000 1.050 158 L HN 0.211 nan 8.230 nan 0.000 0.516 159 P HA -0.146 nan 4.420 nan 0.000 0.221 159 P C 0.592 177.809 177.300 -0.137 0.000 1.145 159 P CA 1.289 64.018 63.100 -0.618 0.000 0.795 159 P CB 0.229 31.345 31.700 -0.973 0.000 0.775 160 N N -0.519 118.278 118.700 0.161 0.000 2.521 160 N HA -0.061 4.679 4.740 -0.001 0.000 0.188 160 N C 1.547 177.202 175.510 0.242 0.000 1.146 160 N CA 1.039 54.333 53.050 0.407 0.000 0.893 160 N CB -0.696 38.058 38.487 0.445 0.000 0.975 160 N HN 0.264 nan 8.380 nan 0.000 0.451 161 T N -1.298 113.310 114.554 0.090 0.000 2.822 161 T HA -0.307 4.042 4.350 -0.001 0.000 0.270 161 T C 1.655 176.383 174.700 0.047 0.000 1.064 161 T CA 1.006 63.136 62.100 0.050 0.000 1.131 161 T CB -0.327 68.528 68.868 -0.022 0.000 0.858 161 T HN 0.330 nan 8.240 nan 0.000 0.483 162 Q N 0.346 120.143 119.800 -0.006 0.000 2.443 162 Q HA -0.054 4.286 4.340 -0.001 0.000 0.213 162 Q C -0.459 175.348 176.000 -0.322 0.000 0.982 162 Q CA 0.714 56.436 55.803 -0.136 0.000 0.894 162 Q CB -0.217 28.405 28.738 -0.192 0.000 0.947 162 Q HN 0.638 nan 8.270 nan 0.000 0.480 163 F N 0.772 120.850 119.950 0.214 0.000 2.366 163 F HA 0.222 4.748 4.527 -0.001 0.000 0.357 163 F C 1.198 177.067 175.800 0.115 0.000 1.107 163 F CA -0.490 57.606 58.000 0.159 0.000 1.208 163 F CB 0.817 39.901 39.000 0.139 0.000 1.464 163 F HN -0.038 nan 8.300 nan 0.000 0.501 164 T N -2.407 112.282 114.554 0.225 0.000 2.881 164 T HA -0.219 4.130 4.350 -0.001 0.000 0.270 164 T C 2.190 176.978 174.700 0.146 0.000 1.068 164 T CA 1.182 63.375 62.100 0.156 0.000 1.131 164 T CB -0.132 68.814 68.868 0.131 0.000 0.871 164 T HN 0.421 nan 8.240 nan 0.000 0.479 165 R N 1.547 122.137 120.500 0.150 0.000 2.117 165 R HA -0.026 4.314 4.340 -0.001 0.000 0.243 165 R C 2.624 178.973 176.300 0.082 0.000 1.143 165 R CA 1.484 57.639 56.100 0.093 0.000 0.968 165 R CB -0.900 29.436 30.300 0.061 0.000 0.863 165 R HN 0.498 nan 8.270 nan 0.000 0.444 166 A N -0.177 122.699 122.820 0.094 0.000 1.849 166 A HA -0.221 4.098 4.320 -0.001 0.000 0.217 166 A C 2.222 179.846 177.584 0.065 0.000 1.202 166 A CA 2.405 54.477 52.037 0.058 0.000 0.629 166 A CB -1.374 17.685 19.000 0.098 0.000 0.834 166 A HN 0.625 nan 8.150 nan 0.000 0.447 167 T N -2.937 111.663 114.554 0.076 0.000 3.072 167 T HA 0.212 4.562 4.350 -0.001 0.000 0.266 167 T C 0.646 175.366 174.700 0.032 0.000 1.127 167 T CA 1.294 63.423 62.100 0.049 0.000 1.107 167 T CB -0.816 68.071 68.868 0.033 0.000 0.910 167 T HN 0.993 nan 8.240 nan 0.000 0.513 168 T N -1.553 113.034 114.554 0.055 0.000 2.885 168 T HA 0.586 4.936 4.350 -0.001 0.000 0.322 168 T C -1.211 173.519 174.700 0.051 0.000 1.387 168 T CA -1.044 61.086 62.100 0.050 0.000 1.041 168 T CB 1.267 70.211 68.868 0.127 0.000 1.287 168 T HN 0.244 nan 8.240 nan 0.000 0.491 169 C N 0.984 120.250 119.300 -0.057 0.000 2.797 169 C HA 0.750 5.210 4.460 -0.001 0.000 0.306 169 C C -1.294 173.553 174.990 -0.239 0.000 1.207 169 C CA -0.927 58.072 59.018 -0.032 0.000 1.507 169 C CB 0.985 28.741 27.740 0.028 0.000 2.028 169 C HN 0.978 nan 8.230 nan 0.000 0.475 170 W N 2.510 123.796 121.300 -0.024 0.000 2.296 170 W HA 0.666 5.326 4.660 -0.001 0.000 0.316 170 W C -0.448 176.045 176.519 -0.044 0.000 1.022 170 W CA -0.479 56.834 57.345 -0.052 0.000 1.324 170 W CB 0.517 29.896 29.460 -0.136 0.000 1.227 170 W HN 0.385 nan 8.180 nan 0.000 0.409 171 I N 5.729 126.402 120.570 0.171 0.000 2.337 171 I HA 0.273 4.443 4.170 -0.001 0.000 0.285 171 I C -0.249 176.009 176.117 0.234 0.000 1.041 171 I CA -0.731 60.588 61.300 0.032 0.000 1.199 171 I CB -0.267 37.753 38.000 0.034 0.000 1.370 171 I HN 0.487 nan 8.210 nan 0.000 0.470 172 Y N 3.170 123.591 120.300 0.202 0.000 2.918 172 Y HA -0.305 4.244 4.550 -0.001 0.000 0.464 172 Y C 1.820 177.960 175.900 0.401 0.000 1.212 172 Y CA 0.709 58.956 58.100 0.245 0.000 2.442 172 Y CB -0.902 37.770 38.460 0.354 0.000 1.248 172 Y HN 0.676 nan 8.280 nan 0.000 0.636 173 G N 1.178 110.413 108.800 0.725 0.000 3.022 173 G HA2 0.385 4.345 3.960 -0.001 0.000 0.246 173 G HA3 0.385 4.345 3.960 -0.001 0.000 0.246 173 G C 0.281 175.403 174.900 0.370 0.000 0.859 173 G CA 0.975 46.400 45.100 0.542 0.000 1.941 173 G HN 1.198 nan 8.290 nan 0.000 0.589 174 G N -2.176 106.809 108.800 0.309 0.000 2.451 174 G HA2 0.542 4.501 3.960 -0.001 0.000 0.292 174 G HA3 0.542 4.501 3.960 -0.001 0.000 0.292 174 G C -1.834 172.780 174.900 -0.477 0.000 1.427 174 G CA -0.044 44.783 45.100 -0.455 0.000 0.792 174 G HN 0.754 nan 8.290 nan 0.000 0.498 175 V N -0.545 118.831 119.914 -0.897 0.000 3.130 175 V HA 0.928 5.048 4.120 -0.001 0.000 0.310 175 V C -0.457 175.415 176.094 -0.371 0.000 1.158 175 V CA 0.136 61.871 62.300 -0.941 0.000 1.029 175 V CB 2.508 33.218 31.823 -1.854 0.000 1.057 175 V HN 1.684 nan 8.190 nan 0.000 0.436 176 T N 2.766 117.186 114.554 -0.224 0.000 2.824 176 T HA 0.621 4.971 4.350 -0.001 0.000 0.282 176 T C -0.715 173.956 174.700 -0.049 0.000 0.993 176 T CA -0.594 61.505 62.100 -0.002 0.000 0.967 176 T CB 1.216 70.176 68.868 0.153 0.000 0.960 176 T HN 0.597 nan 8.240 nan 0.000 0.441 177 L N 3.515 124.713 121.223 -0.042 0.000 2.397 177 L HA 0.356 4.695 4.340 -0.001 0.000 0.263 177 L C -0.002 176.809 176.870 -0.099 0.000 1.136 177 L CA -1.039 53.774 54.840 -0.046 0.000 1.019 177 L CB -0.504 41.537 42.059 -0.029 0.000 1.352 177 L HN 0.622 nan 8.230 nan 0.000 0.420 178 N N 3.244 121.919 118.700 -0.042 0.000 2.359 178 N HA 0.034 4.774 4.740 -0.001 0.000 0.261 178 N C -2.359 173.094 175.510 -0.095 0.000 1.267 178 N CA -0.830 52.199 53.050 -0.035 0.000 0.864 178 N CB 0.158 38.664 38.487 0.032 0.000 1.063 178 N HN 0.219 nan 8.380 nan 0.000 0.474 179 P HA 0.183 nan 4.420 nan 0.000 0.280 179 P C -0.078 177.204 177.300 -0.030 0.000 1.386 179 P CA -0.261 62.710 63.100 -0.214 0.000 0.899 179 P CB 0.439 31.911 31.700 -0.381 0.000 1.098 180 M N 2.837 122.446 119.600 0.014 0.000 2.248 180 M HA 0.039 4.518 4.480 -0.001 0.000 0.337 180 M C 1.365 177.720 176.300 0.091 0.000 1.121 180 M CA -0.097 55.260 55.300 0.094 0.000 1.155 180 M CB -0.331 32.346 32.600 0.128 0.000 1.514 180 M HN 0.384 nan 8.290 nan 0.000 0.452 181 Y N 2.361 122.653 120.300 -0.012 0.000 2.053 181 Y HA -0.160 4.390 4.550 -0.000 0.000 0.277 181 Y C 0.089 175.846 175.900 -0.237 0.000 1.159 181 Y CA 1.555 59.552 58.100 -0.171 0.000 1.125 181 Y CB -0.123 38.179 38.460 -0.262 0.000 0.969 181 Y HN 0.605 nan 8.280 nan 0.000 0.492 182 W N 1.354 122.665 121.300 0.018 0.000 2.287 182 W HA 0.219 4.879 4.660 -0.001 0.000 0.313 182 W C -1.372 175.127 176.519 -0.033 0.000 1.267 182 W CA -1.950 55.362 57.345 -0.055 0.000 1.201 182 W CB 0.365 29.864 29.460 0.064 0.000 1.196 182 W HN 0.014 nan 8.180 nan 0.000 0.536 183 P HA -0.340 nan 4.420 nan 0.000 0.213 183 P C 1.625 179.006 177.300 0.134 0.000 1.176 183 P CA 3.135 66.306 63.100 0.118 0.000 0.919 183 P CB -0.050 31.712 31.700 0.103 0.000 0.791 184 A N -0.132 122.782 122.820 0.158 0.000 1.985 184 A HA -0.302 4.018 4.320 -0.001 0.000 0.223 184 A C 2.133 179.781 177.584 0.107 0.000 1.189 184 A CA 1.955 54.057 52.037 0.109 0.000 0.658 184 A CB -1.258 17.791 19.000 0.082 0.000 0.820 184 A HN 0.155 nan 8.150 nan 0.000 0.464 185 R N -1.101 119.496 120.500 0.161 0.000 2.323 185 R HA 0.035 4.375 4.340 -0.001 0.000 0.198 185 R C 2.075 178.435 176.300 0.100 0.000 0.988 185 R CA 0.545 56.734 56.100 0.149 0.000 1.041 185 R CB -0.143 30.293 30.300 0.228 0.000 0.926 185 R HN 0.571 nan 8.270 nan 0.000 0.476 186 R N 0.341 120.889 120.500 0.079 0.000 2.090 186 R HA -0.061 4.279 4.340 -0.001 0.000 0.228 186 R C 1.974 178.286 176.300 0.020 0.000 1.110 186 R CA 0.740 56.865 56.100 0.042 0.000 0.973 186 R CB -0.055 30.265 30.300 0.034 0.000 0.869 186 R HN 0.146 nan 8.270 nan 0.000 0.440 187 Q N 0.997 120.808 119.800 0.019 0.000 2.248 187 Q HA -0.209 4.131 4.340 -0.001 0.000 0.208 187 Q C 1.671 177.666 176.000 -0.008 0.000 0.984 187 Q CA 1.503 57.303 55.803 -0.004 0.000 0.875 187 Q CB -0.044 28.693 28.738 -0.001 0.000 0.910 187 Q HN 0.541 nan 8.270 nan 0.000 0.433 188 E N -0.165 120.040 120.200 0.007 0.000 2.001 188 E HA -0.123 4.226 4.350 -0.001 0.000 0.193 188 E C 1.991 178.582 176.600 -0.015 0.000 0.994 188 E CA 1.653 58.052 56.400 -0.002 0.000 0.815 188 E CB -0.220 29.497 29.700 0.028 0.000 0.770 188 E HN 0.358 nan 8.360 nan 0.000 0.453 189 T N 1.983 116.535 114.554 -0.005 0.000 2.792 189 T HA -0.221 4.128 4.350 -0.001 0.000 0.268 189 T C 1.873 176.573 174.700 -0.001 0.000 1.059 189 T CA 1.053 63.143 62.100 -0.017 0.000 1.136 189 T CB -0.282 68.581 68.868 -0.010 0.000 0.846 189 T HN 0.005 nan 8.240 nan 0.000 0.489 190 L N 0.335 121.561 121.223 0.005 0.000 2.027 190 L HA 0.070 4.410 4.340 -0.001 0.000 0.206 190 L C 2.289 179.205 176.870 0.077 0.000 1.074 190 L CA 1.467 56.317 54.840 0.017 0.000 0.745 190 L CB -0.447 41.569 42.059 -0.071 0.000 0.898 190 L HN 0.254 nan 8.230 nan 0.000 0.433 191 L N -1.587 119.646 121.223 0.017 0.000 2.005 191 L HA -0.198 4.141 4.340 -0.001 0.000 0.207 191 L C 2.334 179.188 176.870 -0.027 0.000 1.072 191 L CA 1.754 56.606 54.840 0.020 0.000 0.744 191 L CB -1.219 40.820 42.059 -0.033 0.000 0.895 191 L HN 0.213 nan 8.230 nan 0.000 0.433 192 T N -1.076 113.398 114.554 -0.135 0.000 2.849 192 T HA -0.168 4.182 4.350 -0.001 0.000 0.270 192 T C 1.849 176.261 174.700 -0.481 0.000 1.066 192 T CA 1.751 63.633 62.100 -0.364 0.000 1.130 192 T CB -0.249 68.367 68.868 -0.420 0.000 0.864 192 T HN 0.370 nan 8.240 nan 0.000 0.481 193 T N 1.628 116.099 114.554 -0.138 0.000 2.851 193 T HA 0.115 4.464 4.350 -0.001 0.000 0.262 193 T C 2.472 177.244 174.700 0.120 0.000 1.043 193 T CA 0.883 62.997 62.100 0.022 0.000 1.140 193 T CB -0.468 68.560 68.868 0.267 0.000 0.872 193 T HN 0.423 nan 8.240 nan 0.000 0.446 194 A N 1.574 124.620 122.820 0.377 0.000 1.892 194 A HA -0.091 4.228 4.320 -0.001 0.000 0.218 194 A C 2.266 180.031 177.584 0.302 0.000 1.188 194 A CA 1.417 53.730 52.037 0.460 0.000 0.631 194 A CB -0.926 18.397 19.000 0.538 0.000 0.822 194 A HN 0.522 nan 8.150 nan 0.000 0.447 195 I N -1.734 118.922 120.570 0.144 0.000 2.264 195 I HA -0.271 3.899 4.170 -0.001 0.000 0.248 195 I C 2.253 178.523 176.117 0.256 0.000 1.111 195 I CA 1.311 62.712 61.300 0.167 0.000 1.382 195 I CB -0.363 37.620 38.000 -0.028 0.000 1.060 195 I HN 0.380 nan 8.210 nan 0.000 0.418 196 Y N 0.620 120.868 120.300 -0.087 0.000 2.337 196 Y HA -0.105 4.445 4.550 -0.000 0.000 0.293 196 Y C 2.497 178.445 175.900 0.079 0.000 1.123 196 Y CA 0.616 58.608 58.100 -0.181 0.000 1.201 196 Y CB -0.747 37.544 38.460 -0.282 0.000 1.011 196 Y HN 0.112 nan 8.280 nan 0.000 0.545 197 K N -0.664 119.771 120.400 0.058 0.000 2.031 197 K HA -0.093 4.227 4.320 -0.001 0.000 0.205 197 K C 1.427 177.801 176.600 -0.376 0.000 1.049 197 K CA 1.493 57.589 56.287 -0.318 0.000 0.939 197 K CB -0.170 31.829 32.500 -0.835 0.000 0.717 197 K HN 0.141 nan 8.250 nan 0.000 0.438 198 F N -0.352 119.643 119.950 0.074 0.000 2.343 198 F HA 0.077 4.604 4.527 -0.001 0.000 0.286 198 F C 1.396 177.310 175.800 0.189 0.000 1.057 198 F CA -0.055 58.002 58.000 0.096 0.000 1.365 198 F CB -0.715 38.318 39.000 0.054 0.000 1.114 198 F HN 0.081 nan 8.300 nan 0.000 0.545 199 H N 3.360 122.660 119.070 0.383 0.000 3.092 199 H HA -0.060 4.496 4.556 -0.001 0.000 0.332 199 H C -1.856 173.601 175.328 0.215 0.000 1.029 199 H CA -0.618 55.608 56.048 0.296 0.000 1.376 199 H CB 1.032 31.018 29.762 0.372 0.000 1.329 199 H HN -0.055 nan 8.280 nan 0.000 0.598 200 P HA -0.199 nan 4.420 nan 0.000 0.213 200 P C 1.089 178.337 177.300 -0.086 0.000 1.176 200 P CA 1.903 64.855 63.100 -0.246 0.000 0.919 200 P CB 0.091 31.559 31.700 -0.386 0.000 0.791 201 E N -2.438 117.725 120.200 -0.062 0.000 2.393 201 E HA -0.181 4.168 4.350 -0.001 0.000 0.201 201 E C 1.185 177.508 176.600 -0.461 0.000 1.025 201 E CA 0.907 57.178 56.400 -0.215 0.000 0.856 201 E CB -0.347 29.164 29.700 -0.315 0.000 0.771 201 E HN 0.345 nan 8.360 nan 0.000 0.526 202 F N -0.410 119.719 119.950 0.297 0.000 2.534 202 F HA 0.255 4.781 4.527 -0.001 0.000 0.274 202 F C 2.244 178.231 175.800 0.311 0.000 0.917 202 F CA 0.295 58.479 58.000 0.307 0.000 1.145 202 F CB -0.996 38.210 39.000 0.344 0.000 1.145 202 F HN -0.161 nan 8.300 nan 0.000 0.746 203 A N 0.048 123.110 122.820 0.403 0.000 2.194 203 A HA -0.149 4.171 4.320 -0.001 0.000 0.220 203 A C 0.741 178.375 177.584 0.084 0.000 1.162 203 A CA 1.531 53.672 52.037 0.174 0.000 0.674 203 A CB -0.973 18.074 19.000 0.078 0.000 0.789 203 A HN 0.438 nan 8.150 nan 0.000 0.470 204 N N -0.175 118.585 118.700 0.100 0.000 2.699 204 N HA 0.494 5.234 4.740 -0.001 0.000 0.317 204 N C -0.583 174.964 175.510 0.061 0.000 1.661 204 N CA 0.685 53.761 53.050 0.043 0.000 0.979 204 N CB 0.824 39.320 38.487 0.015 0.000 1.329 204 N HN 0.403 nan 8.380 nan 0.000 0.497 205 A N 0.174 123.067 122.820 0.121 0.000 2.539 205 A HA 0.534 4.853 4.320 -0.001 0.000 0.296 205 A C -0.716 176.935 177.584 0.113 0.000 1.073 205 A CA -0.641 51.499 52.037 0.171 0.000 0.700 205 A CB 1.786 20.970 19.000 0.306 0.000 1.296 205 A HN 0.162 nan 8.150 nan 0.000 0.405 206 E N 0.708 120.976 120.200 0.114 0.000 2.089 206 E HA 0.551 4.900 4.350 -0.001 0.000 0.284 206 E C -1.085 175.619 176.600 0.173 0.000 1.023 206 E CA 0.158 56.572 56.400 0.023 0.000 0.819 206 E CB 0.644 30.359 29.700 0.025 0.000 1.076 206 E HN 0.526 nan 8.360 nan 0.000 0.396 207 F N 0.253 120.205 119.950 0.003 0.000 2.773 207 F HA 0.572 5.099 4.527 -0.001 0.000 0.314 207 F C -0.992 174.662 175.800 -0.243 0.000 1.160 207 F CA -1.385 56.592 58.000 -0.039 0.000 0.920 207 F CB 1.135 40.232 39.000 0.162 0.000 1.323 207 F HN 0.109 nan 8.300 nan 0.000 0.457 208 E N 0.545 120.546 120.200 -0.332 0.000 2.235 208 E HA 0.639 4.988 4.350 -0.001 0.000 0.265 208 E C -1.276 174.939 176.600 -0.642 0.000 0.940 208 E CA -0.804 55.195 56.400 -0.669 0.000 0.819 208 E CB 1.504 30.477 29.700 -1.211 0.000 1.206 208 E HN 0.602 nan 8.360 nan 0.000 0.409 209 I N 4.272 124.577 120.570 -0.442 0.000 2.361 209 I HA 0.123 4.293 4.170 -0.001 0.000 0.282 209 I C 0.154 176.200 176.117 -0.118 0.000 1.075 209 I CA -0.281 60.862 61.300 -0.262 0.000 1.205 209 I CB -0.525 37.409 38.000 -0.109 0.000 1.406 209 I HN 0.763 nan 8.210 nan 0.000 0.481 210 W N 4.211 125.525 121.300 0.024 0.000 2.379 210 W HA -0.139 4.521 4.660 -0.001 0.000 0.307 210 W C 0.647 177.255 176.519 0.149 0.000 1.200 210 W CA 0.536 57.920 57.345 0.065 0.000 1.297 210 W CB -0.077 29.410 29.460 0.046 0.000 1.140 210 W HN 0.396 nan 8.180 nan 0.000 0.507 211 Y N -0.354 120.073 120.300 0.212 0.000 2.571 211 Y HA 0.593 5.143 4.550 -0.001 0.000 0.341 211 Y C 0.124 176.081 175.900 0.095 0.000 1.076 211 Y CA -1.031 57.151 58.100 0.137 0.000 1.029 211 Y CB 1.384 39.908 38.460 0.108 0.000 1.308 211 Y HN 0.102 nan 8.280 nan 0.000 0.461 212 G N 3.716 112.240 108.800 -0.460 0.000 2.576 212 G HA2 0.351 4.310 3.960 -0.001 0.000 0.686 212 G HA3 0.351 4.310 3.960 -0.001 0.000 0.686 212 G C -2.038 172.828 174.900 -0.057 0.000 1.242 212 G CA -0.402 44.470 45.100 -0.381 0.000 0.819 212 G HN 1.014 nan 8.290 nan 0.000 0.655 213 D N 1.700 122.145 120.400 0.075 0.000 2.219 213 D HA 0.288 4.928 4.640 -0.001 0.000 0.191 213 D C -2.191 174.236 176.300 0.210 0.000 1.272 213 D CA -0.824 53.267 54.000 0.153 0.000 0.873 213 D CB 1.698 42.566 40.800 0.113 0.000 1.730 213 D HN 0.084 nan 8.370 nan 0.000 0.519 214 P HA -0.004 nan 4.420 nan 0.000 0.229 214 P C 0.489 177.834 177.300 0.076 0.000 1.150 214 P CA 0.798 63.966 63.100 0.113 0.000 0.765 214 P CB 0.417 32.185 31.700 0.113 0.000 0.783 215 D N -1.442 119.016 120.400 0.097 0.000 2.338 215 D HA 0.004 4.644 4.640 -0.001 0.000 0.208 215 D C 0.897 177.203 176.300 0.009 0.000 0.997 215 D CA 0.433 54.460 54.000 0.044 0.000 0.880 215 D CB 0.145 40.989 40.800 0.074 0.000 0.980 215 D HN 0.220 nan 8.370 nan 0.000 0.509 216 K N 1.339 121.729 120.400 -0.016 0.000 2.126 216 K HA -0.005 4.315 4.320 -0.001 0.000 0.257 216 K C 0.689 177.194 176.600 -0.158 0.000 1.007 216 K CA -0.259 55.923 56.287 -0.174 0.000 0.928 216 K CB 1.723 33.973 32.500 -0.416 0.000 1.013 216 K HN -0.323 nan 8.250 nan 0.000 0.473 217 D N 0.630 120.921 120.400 -0.183 0.000 2.091 217 D HA -0.158 4.482 4.640 -0.001 0.000 0.199 217 D C 0.145 176.456 176.300 0.019 0.000 0.980 217 D CA 1.798 55.761 54.000 -0.061 0.000 0.831 217 D CB 0.205 40.975 40.800 -0.049 0.000 0.987 217 D HN 0.749 nan 8.370 nan 0.000 0.460 218 H N -1.944 117.125 119.070 -0.002 0.000 4.123 218 H HA -0.174 4.382 4.556 -0.001 0.000 0.146 218 H C 1.424 176.767 175.328 0.025 0.000 0.800 218 H CA 0.992 57.049 56.048 0.015 0.000 1.256 218 H CB -1.759 28.002 29.762 -0.003 0.000 0.848 218 H HN 0.389 nan 8.280 nan 0.000 0.462 219 G N 0.459 109.315 108.800 0.094 0.000 2.648 219 G HA2 -0.449 3.511 3.960 -0.001 0.000 0.357 219 G HA3 -0.449 3.511 3.960 -0.001 0.000 0.357 219 G C 1.134 176.065 174.900 0.051 0.000 1.342 219 G CA 1.639 46.769 45.100 0.050 0.000 0.978 219 G HN 0.512 nan 8.290 nan 0.000 0.532 220 S N 0.285 116.007 115.700 0.038 0.000 2.723 220 S HA 0.316 4.785 4.470 -0.001 0.000 0.231 220 S C 0.866 175.505 174.600 0.065 0.000 0.967 220 S CA 0.933 59.154 58.200 0.035 0.000 0.958 220 S CB -0.101 63.111 63.200 0.020 0.000 0.778 220 S HN 0.693 nan 8.310 nan 0.000 0.537 221 S N 2.545 118.308 115.700 0.106 0.000 2.420 221 S HA 0.502 4.971 4.470 -0.001 0.000 0.313 221 S C 0.018 174.710 174.600 0.154 0.000 1.079 221 S CA -0.638 57.651 58.200 0.147 0.000 1.104 221 S CB 0.503 63.847 63.200 0.240 0.000 0.969 221 S HN 0.515 nan 8.310 nan 0.000 0.471 222 T N 2.690 117.323 114.554 0.131 0.000 2.916 222 T HA 0.764 5.113 4.350 -0.001 0.000 0.305 222 T C -0.946 173.829 174.700 0.125 0.000 1.119 222 T CA -0.794 61.383 62.100 0.128 0.000 1.008 222 T CB 1.367 70.339 68.868 0.173 0.000 1.129 222 T HN 0.506 nan 8.240 nan 0.000 0.480 223 L N 0.545 121.842 121.223 0.124 0.000 2.465 223 L HA 0.721 5.060 4.340 -0.001 0.000 0.257 223 L C -1.509 175.429 176.870 0.112 0.000 0.988 223 L CA -0.611 54.299 54.840 0.116 0.000 0.827 223 L CB 2.181 44.325 42.059 0.142 0.000 1.397 223 L HN 0.846 nan 8.230 nan 0.000 0.410 224 E N 1.947 122.212 120.200 0.109 0.000 2.260 224 E HA 0.228 4.577 4.350 -0.001 0.000 0.266 224 E C 0.265 176.879 176.600 0.022 0.000 0.887 224 E CA -0.131 56.315 56.400 0.077 0.000 0.777 224 E CB 2.028 31.814 29.700 0.143 0.000 1.205 224 E HN 0.881 nan 8.360 nan 0.000 0.414 225 G N 2.884 111.691 108.800 0.011 0.000 2.550 225 G HA2 -0.336 3.624 3.960 -0.001 0.000 0.222 225 G HA3 -0.336 3.624 3.960 -0.001 0.000 0.222 225 G C 1.280 176.195 174.900 0.024 0.000 1.113 225 G CA 1.222 46.338 45.100 0.027 0.000 0.748 225 G HN 0.626 nan 8.290 nan 0.000 0.585 226 G N 0.398 109.139 108.800 -0.099 0.000 2.450 226 G HA2 -0.187 3.772 3.960 -0.001 0.000 0.220 226 G HA3 -0.187 3.772 3.960 -0.001 0.000 0.220 226 G C 1.456 176.404 174.900 0.080 0.000 1.130 226 G CA 1.244 46.303 45.100 -0.068 0.000 0.760 226 G HN 0.377 nan 8.290 nan 0.000 0.557 227 D N -0.247 120.210 120.400 0.094 0.000 2.234 227 D HA 0.021 4.660 4.640 -0.001 0.000 0.205 227 D C 1.120 177.492 176.300 0.120 0.000 0.962 227 D CA 0.250 54.326 54.000 0.127 0.000 0.855 227 D CB 0.200 41.071 40.800 0.118 0.000 0.951 227 D HN 0.123 nan 8.370 nan 0.000 0.500 228 V N 1.511 121.493 119.914 0.113 0.000 2.509 228 V HA 0.330 4.449 4.120 -0.001 0.000 0.284 228 V C 0.228 176.407 176.094 0.141 0.000 1.047 228 V CA -0.048 62.315 62.300 0.106 0.000 0.952 228 V CB 1.466 33.330 31.823 0.068 0.000 0.988 228 V HN -0.041 nan 8.190 nan 0.000 0.469 229 M N 7.275 126.956 119.600 0.136 0.000 2.149 229 M HA 0.347 4.826 4.480 -0.001 0.000 0.273 229 M C -2.921 173.415 176.300 0.060 0.000 0.972 229 M CA -1.221 54.169 55.300 0.150 0.000 0.984 229 M CB 3.115 35.879 32.600 0.272 0.000 1.699 229 M HN 0.337 nan 8.290 nan 0.000 0.462 230 P HA 0.208 nan 4.420 nan 0.000 0.245 230 P C 0.435 177.650 177.300 -0.143 0.000 1.740 230 P CA -0.233 62.712 63.100 -0.258 0.000 1.125 230 P CB -0.412 30.896 31.700 -0.653 0.000 1.747 231 I N -0.604 119.960 120.570 -0.010 0.000 3.334 231 I HA 0.225 4.395 4.170 -0.001 0.000 0.282 231 I C 0.731 176.836 176.117 -0.020 0.000 1.313 231 I CA 0.215 61.468 61.300 -0.078 0.000 1.396 231 I CB -0.843 37.112 38.000 -0.075 0.000 1.054 231 I HN 0.370 nan 8.210 nan 0.000 0.495 232 G N 1.996 110.902 108.800 0.178 0.000 2.610 232 G HA2 -0.293 3.666 3.960 -0.001 0.000 0.304 232 G HA3 -0.293 3.666 3.960 -0.001 0.000 0.304 232 G C 0.110 175.140 174.900 0.216 0.000 1.309 232 G CA -0.092 45.170 45.100 0.271 0.000 0.906 232 G HN 0.659 nan 8.290 nan 0.000 0.521 233 N N -0.929 117.846 118.700 0.125 0.000 2.708 233 N HA 0.097 4.836 4.740 -0.001 0.000 0.251 233 N C 1.790 177.328 175.510 0.046 0.000 1.123 233 N CA 3.073 56.162 53.050 0.065 0.000 0.739 233 N CB -1.038 37.486 38.487 0.061 0.000 1.113 233 N HN 2.735 nan 8.380 nan 0.000 0.561 234 G N -2.639 106.163 108.800 0.004 0.000 2.160 234 G HA2 -0.248 3.711 3.960 -0.001 0.000 0.251 234 G HA3 -0.248 3.711 3.960 -0.001 0.000 0.251 234 G C -0.045 174.910 174.900 0.093 0.000 1.008 234 G CA 0.465 45.499 45.100 -0.110 0.000 0.724 234 G HN 0.759 nan 8.290 nan 0.000 0.514 235 V N -0.335 119.724 119.914 0.241 0.000 2.628 235 V HA 0.735 4.855 4.120 -0.001 0.000 0.306 235 V C 0.168 176.430 176.094 0.280 0.000 1.045 235 V CA -0.893 61.548 62.300 0.236 0.000 0.905 235 V CB 2.250 34.172 31.823 0.165 0.000 0.997 235 V HN 0.265 nan 8.190 nan 0.000 0.436 236 V N 5.210 125.247 119.914 0.206 0.000 2.443 236 V HA 0.408 4.528 4.120 -0.001 0.000 0.293 236 V C -0.280 175.887 176.094 0.123 0.000 1.021 236 V CA -0.475 61.904 62.300 0.133 0.000 0.848 236 V CB 1.717 33.581 31.823 0.069 0.000 0.998 236 V HN 0.624 nan 8.190 nan 0.000 0.424 237 L N 6.524 127.838 121.223 0.151 0.000 2.315 237 L HA 0.525 4.865 4.340 -0.001 0.000 0.283 237 L C -0.547 176.407 176.870 0.139 0.000 1.089 237 L CA 0.042 54.996 54.840 0.189 0.000 0.833 237 L CB 0.634 42.868 42.059 0.293 0.000 1.170 237 L HN 0.541 nan 8.230 nan 0.000 0.442 238 I N 3.278 123.910 120.570 0.103 0.000 2.521 238 I HA 0.240 4.409 4.170 -0.001 0.000 0.277 238 I C 0.772 176.915 176.117 0.044 0.000 1.054 238 I CA -0.383 60.953 61.300 0.060 0.000 1.117 238 I CB 1.622 39.630 38.000 0.013 0.000 1.217 238 I HN 0.580 nan 8.210 nan 0.000 0.469 239 G N 6.138 114.959 108.800 0.035 0.000 2.340 239 G HA2 0.309 4.269 3.960 -0.001 0.000 0.245 239 G HA3 0.309 4.269 3.960 -0.001 0.000 0.245 239 G C -0.372 174.520 174.900 -0.014 0.000 1.294 239 G CA -0.324 44.765 45.100 -0.018 0.000 0.896 239 G HN 0.615 nan 8.290 nan 0.000 0.522 240 M N 3.874 123.456 119.600 -0.030 0.000 2.180 240 M HA 0.644 5.123 4.480 -0.001 0.000 0.350 240 M C 0.407 176.672 176.300 -0.060 0.000 1.125 240 M CA 0.053 55.330 55.300 -0.039 0.000 1.031 240 M CB 1.249 33.825 32.600 -0.040 0.000 1.623 240 M HN 0.669 nan 8.290 nan 0.000 0.451 241 G N 2.785 111.539 108.800 -0.077 0.000 2.696 241 G HA2 0.114 4.074 3.960 -0.001 0.000 0.151 241 G HA3 0.114 4.074 3.960 -0.001 0.000 0.151 241 G C -0.372 174.432 174.900 -0.160 0.000 1.197 241 G CA -0.267 44.767 45.100 -0.109 0.000 1.053 241 G HN 0.589 nan 8.290 nan 0.000 0.546 242 E N -0.337 119.735 120.200 -0.213 0.000 2.204 242 E HA 0.014 4.364 4.350 -0.001 0.000 0.195 242 E C 2.270 178.573 176.600 -0.496 0.000 0.990 242 E CA 1.290 57.502 56.400 -0.314 0.000 0.821 242 E CB 0.193 29.715 29.700 -0.297 0.000 0.750 242 E HN 0.290 nan 8.360 nan 0.000 0.477 243 R N -1.333 118.951 120.500 -0.361 0.000 2.412 243 R HA 0.298 4.637 4.340 -0.001 0.000 0.212 243 R C 0.025 176.285 176.300 -0.067 0.000 0.878 243 R CA 0.138 56.052 56.100 -0.310 0.000 1.022 243 R CB 0.598 30.826 30.300 -0.120 0.000 1.265 243 R HN -0.107 nan 8.270 nan 0.000 0.620 244 S N 1.763 117.446 115.700 -0.029 0.000 2.433 244 S HA 0.347 4.817 4.470 -0.001 0.000 0.310 244 S C 0.128 174.715 174.600 -0.022 0.000 1.097 244 S CA -0.627 57.582 58.200 0.016 0.000 1.103 244 S CB 2.027 65.249 63.200 0.037 0.000 0.992 244 S HN 0.254 nan 8.310 nan 0.000 0.469 245 S N 2.597 118.294 115.700 -0.006 0.000 2.690 245 S HA 0.403 4.873 4.470 -0.001 0.000 0.291 245 S C 1.279 175.849 174.600 -0.050 0.000 1.138 245 S CA -1.017 57.167 58.200 -0.026 0.000 1.013 245 S CB 1.012 64.214 63.200 0.003 0.000 1.053 245 S HN 0.822 nan 8.310 nan 0.000 0.539 246 R N 0.817 121.274 120.500 -0.070 0.000 2.081 246 R HA -0.159 4.180 4.340 -0.001 0.000 0.235 246 R C 1.639 177.878 176.300 -0.101 0.000 1.131 246 R CA 1.666 57.706 56.100 -0.100 0.000 0.960 246 R CB -1.024 29.201 30.300 -0.124 0.000 0.856 246 R HN 0.659 nan 8.270 nan 0.000 0.436 247 Q N 1.152 120.910 119.800 -0.070 0.000 2.133 247 Q HA -0.155 4.185 4.340 -0.001 0.000 0.208 247 Q C 2.239 178.195 176.000 -0.074 0.000 0.991 247 Q CA 2.692 58.462 55.803 -0.055 0.000 0.867 247 Q CB -0.340 28.395 28.738 -0.005 0.000 0.911 247 Q HN 0.605 nan 8.270 nan 0.000 0.417 248 A N -0.106 122.669 122.820 -0.075 0.000 1.898 248 A HA -0.036 4.284 4.320 -0.001 0.000 0.214 248 A C 2.045 179.396 177.584 -0.389 0.000 1.183 248 A CA 0.802 52.719 52.037 -0.199 0.000 0.622 248 A CB -0.421 18.580 19.000 0.001 0.000 0.824 248 A HN 0.334 nan 8.150 nan 0.000 0.444 249 I N -0.032 120.403 120.570 -0.225 0.000 2.286 249 I HA -0.198 3.971 4.170 -0.001 0.000 0.248 249 I C 2.640 178.613 176.117 -0.241 0.000 1.115 249 I CA 1.084 62.252 61.300 -0.219 0.000 1.392 249 I CB -0.665 37.255 38.000 -0.134 0.000 1.065 249 I HN 0.395 nan 8.210 nan 0.000 0.418 250 G N 0.495 109.169 108.800 -0.209 0.000 2.421 250 G HA2 -0.238 3.722 3.960 -0.001 0.000 0.216 250 G HA3 -0.238 3.722 3.960 -0.001 0.000 0.216 250 G C 1.553 176.335 174.900 -0.198 0.000 1.171 250 G CA 0.389 45.378 45.100 -0.184 0.000 0.775 250 G HN 0.428 nan 8.290 nan 0.000 0.543 251 Q N -0.143 119.517 119.800 -0.234 0.000 2.224 251 Q HA 0.006 4.346 4.340 -0.001 0.000 0.203 251 Q C 2.752 178.565 176.000 -0.311 0.000 0.970 251 Q CA 0.867 56.543 55.803 -0.211 0.000 0.865 251 Q CB -0.162 28.480 28.738 -0.161 0.000 0.922 251 Q HN 0.394 nan 8.270 nan 0.000 0.445 252 V N 1.162 120.778 119.914 -0.496 0.000 2.229 252 V HA -0.256 3.864 4.120 -0.001 0.000 0.243 252 V C 2.345 178.230 176.094 -0.348 0.000 1.042 252 V CA 1.912 63.974 62.300 -0.395 0.000 1.000 252 V CB -1.029 30.562 31.823 -0.386 0.000 0.637 252 V HN 0.403 nan 8.190 nan 0.000 0.446 253 A N -0.811 121.763 122.820 -0.409 0.000 1.917 253 A HA -0.370 3.950 4.320 -0.001 0.000 0.219 253 A C 2.235 179.411 177.584 -0.679 0.000 1.182 253 A CA 2.522 54.151 52.037 -0.679 0.000 0.633 253 A CB -0.743 17.890 19.000 -0.611 0.000 0.819 253 A HN 0.649 nan 8.150 nan 0.000 0.448 254 Q N -0.598 119.020 119.800 -0.303 0.000 2.096 254 Q HA -0.233 4.107 4.340 -0.001 0.000 0.208 254 Q C 2.339 178.304 176.000 -0.058 0.000 0.993 254 Q CA 2.302 58.056 55.803 -0.081 0.000 0.862 254 Q CB -0.270 28.463 28.738 -0.007 0.000 0.915 254 Q HN 0.635 nan 8.270 nan 0.000 0.416 255 S N -0.417 115.231 115.700 -0.086 0.000 2.371 255 S HA -0.040 4.429 4.470 -0.001 0.000 0.224 255 S C 1.924 176.437 174.600 -0.145 0.000 1.029 255 S CA 0.706 58.906 58.200 -0.001 0.000 0.978 255 S CB -0.253 63.022 63.200 0.125 0.000 0.833 255 S HN 0.469 nan 8.310 nan 0.000 0.466 256 L N 0.190 121.174 121.223 -0.400 0.000 2.129 256 L HA -0.131 4.209 4.340 -0.001 0.000 0.212 256 L C 2.145 178.855 176.870 -0.267 0.000 1.087 256 L CA 1.276 55.751 54.840 -0.608 0.000 0.757 256 L CB -0.604 41.051 42.059 -0.673 0.000 0.896 256 L HN 0.360 nan 8.230 nan 0.000 0.434 257 F N -0.318 119.554 119.950 -0.129 0.000 2.179 257 F HA 0.043 4.570 4.527 -0.001 0.000 0.292 257 F C 2.623 178.403 175.800 -0.033 0.000 1.089 257 F CA 0.457 58.416 58.000 -0.069 0.000 1.295 257 F CB -1.328 37.654 39.000 -0.031 0.000 1.041 257 F HN -0.048 nan 8.300 nan 0.000 0.487 258 A N 0.104 123.036 122.820 0.188 0.000 1.908 258 A HA -0.185 4.134 4.320 -0.001 0.000 0.218 258 A C 2.160 179.819 177.584 0.125 0.000 1.181 258 A CA 1.618 53.737 52.037 0.136 0.000 0.627 258 A CB -0.506 18.569 19.000 0.124 0.000 0.818 258 A HN 0.131 nan 8.150 nan 0.000 0.445 259 K N -1.478 119.001 120.400 0.131 0.000 2.426 259 K HA 0.137 4.457 4.320 -0.001 0.000 0.193 259 K C 1.080 177.764 176.600 0.140 0.000 1.028 259 K CA 0.746 57.145 56.287 0.187 0.000 1.047 259 K CB -0.224 32.519 32.500 0.403 0.000 0.821 259 K HN 0.849 nan 8.250 nan 0.000 0.513 260 G N 1.110 109.959 108.800 0.082 0.000 2.160 260 G HA2 -0.308 3.651 3.960 -0.001 0.000 0.244 260 G HA3 -0.308 3.651 3.960 -0.001 0.000 0.244 260 G C 0.778 175.692 174.900 0.023 0.000 1.022 260 G CA 0.485 45.622 45.100 0.062 0.000 0.741 260 G HN 0.402 nan 8.290 nan 0.000 0.508 261 A N -1.375 121.406 122.820 -0.065 0.000 2.147 261 A HA 0.811 5.131 4.320 -0.001 0.000 0.211 261 A C 1.353 178.851 177.584 -0.145 0.000 1.160 261 A CA 1.730 53.708 52.037 -0.099 0.000 0.781 261 A CB 0.256 19.075 19.000 -0.303 0.000 0.842 261 A HN 2.163 nan 8.150 nan 0.000 0.475 262 A N -0.867 121.923 122.820 -0.049 0.000 2.475 262 A HA 0.670 4.990 4.320 -0.001 0.000 0.301 262 A C 0.132 177.886 177.584 0.284 0.000 1.059 262 A CA -0.323 51.766 52.037 0.087 0.000 0.710 262 A CB 0.981 20.019 19.000 0.064 0.000 1.288 262 A HN 0.158 nan 8.150 nan 0.000 0.408 263 E N 0.049 120.372 120.200 0.205 0.000 2.206 263 E HA 0.100 4.449 4.350 -0.001 0.000 0.195 263 E C 0.613 177.292 176.600 0.131 0.000 0.935 263 E CA 0.347 56.797 56.400 0.083 0.000 0.875 263 E CB 0.522 30.223 29.700 0.003 0.000 0.841 263 E HN 0.590 nan 8.360 nan 0.000 0.477 264 R N 0.460 121.132 120.500 0.287 0.000 2.698 264 R HA 0.430 4.770 4.340 -0.001 0.000 0.275 264 R C -1.853 174.637 176.300 0.316 0.000 1.001 264 R CA -0.436 55.850 56.100 0.311 0.000 0.896 264 R CB 1.994 32.380 30.300 0.144 0.000 1.218 264 R HN -0.162 nan 8.270 nan 0.000 0.462 265 V N 5.143 125.241 119.914 0.307 0.000 2.483 265 V HA 0.428 4.548 4.120 -0.001 0.000 0.297 265 V C -0.125 176.066 176.094 0.163 0.000 1.027 265 V CA -0.656 61.739 62.300 0.158 0.000 0.855 265 V CB 1.755 33.591 31.823 0.022 0.000 0.995 265 V HN 0.678 nan 8.190 nan 0.000 0.424 266 I N 4.961 125.623 120.570 0.154 0.000 2.282 266 I HA 0.232 4.402 4.170 -0.001 0.000 0.290 266 I C -0.025 176.200 176.117 0.180 0.000 1.090 266 I CA -0.480 60.924 61.300 0.173 0.000 1.231 266 I CB 1.321 39.424 38.000 0.171 0.000 1.434 266 I HN 0.329 nan 8.210 nan 0.000 0.487 267 V N 6.015 126.041 119.914 0.187 0.000 2.485 267 V HA 0.081 4.201 4.120 -0.001 0.000 0.287 267 V C 0.988 177.187 176.094 0.174 0.000 1.022 267 V CA -0.220 62.174 62.300 0.158 0.000 1.067 267 V CB 0.930 32.854 31.823 0.168 0.000 0.967 267 V HN 0.800 nan 8.190 nan 0.000 0.479 268 A N 5.134 127.986 122.820 0.054 0.000 2.650 268 A HA 0.568 4.888 4.320 -0.001 0.000 0.320 268 A C 1.012 178.542 177.584 -0.090 0.000 1.466 268 A CA -0.001 51.967 52.037 -0.116 0.000 1.099 268 A CB -0.275 18.447 19.000 -0.463 0.000 1.136 268 A HN 1.044 nan 8.150 nan 0.000 0.532 269 G N 1.681 110.512 108.800 0.051 0.000 2.195 269 G HA2 0.349 4.309 3.960 -0.001 0.000 0.264 269 G HA3 0.349 4.309 3.960 -0.001 0.000 0.264 269 G C -0.298 174.573 174.900 -0.049 0.000 1.148 269 G CA 0.063 45.210 45.100 0.077 0.000 1.023 269 G HN 0.581 nan 8.290 nan 0.000 0.429 270 L N 5.929 127.109 121.223 -0.071 0.000 2.275 270 L HA 0.390 4.729 4.340 -0.001 0.000 0.288 270 L C -1.451 175.378 176.870 -0.068 0.000 1.046 270 L CA -1.859 52.921 54.840 -0.100 0.000 0.805 270 L CB 1.545 43.538 42.059 -0.109 0.000 1.193 270 L HN 0.396 nan 8.230 nan 0.000 0.426 271 P HA -0.040 nan 4.420 nan 0.000 0.262 271 P C -0.545 176.727 177.300 -0.047 0.000 1.182 271 P CA -0.214 62.858 63.100 -0.048 0.000 0.761 271 P CB 0.490 32.159 31.700 -0.051 0.000 0.795 272 K N 2.255 122.631 120.400 -0.040 0.000 2.489 272 K HA 0.170 4.489 4.320 -0.001 0.000 0.278 272 K C 0.300 176.878 176.600 -0.036 0.000 1.000 272 K CA 0.616 56.878 56.287 -0.042 0.000 1.012 272 K CB 0.134 32.614 32.500 -0.033 0.000 0.903 272 K HN 0.787 nan 8.250 nan 0.000 0.485 273 S N 1.475 117.152 115.700 -0.039 0.000 2.579 273 S HA 0.204 4.674 4.470 -0.001 0.000 0.290 273 S C 0.372 174.952 174.600 -0.034 0.000 1.123 273 S CA -0.965 57.218 58.200 -0.027 0.000 0.894 273 S CB 1.392 64.582 63.200 -0.016 0.000 1.095 273 S HN 0.746 nan 8.310 nan 0.000 0.450 274 R N 1.798 122.286 120.500 -0.019 0.000 2.159 274 R HA 0.056 4.395 4.340 -0.001 0.000 0.237 274 R C 0.807 177.098 176.300 -0.015 0.000 1.131 274 R CA 1.606 57.699 56.100 -0.013 0.000 0.982 274 R CB -0.461 29.842 30.300 0.004 0.000 0.868 274 R HN 0.877 nan 8.270 nan 0.000 0.453 275 A N 0.129 122.937 122.820 -0.019 0.000 2.279 275 A HA 0.573 4.893 4.320 -0.001 0.000 0.306 275 A C 1.063 178.607 177.584 -0.066 0.000 1.300 275 A CA 0.124 52.147 52.037 -0.022 0.000 0.925 275 A CB 0.465 19.461 19.000 -0.007 0.000 1.152 275 A HN 0.515 nan 8.150 nan 0.000 0.544 276 A N 3.597 126.361 122.820 -0.093 0.000 2.349 276 A HA -0.299 4.021 4.320 -0.001 0.000 0.298 276 A C 1.304 178.707 177.584 -0.303 0.000 4.354 276 A CA 2.920 54.828 52.037 -0.216 0.000 1.012 276 A CB -1.480 17.424 19.000 -0.160 0.000 0.485 276 A HN 2.263 nan 8.150 nan 0.000 0.412 277 M N -1.284 118.183 119.600 -0.220 0.000 3.844 277 M HA -0.142 4.338 4.480 -0.001 0.000 0.160 277 M C -0.495 175.694 176.300 -0.185 0.000 1.495 277 M CA 1.446 56.664 55.300 -0.137 0.000 1.034 277 M CB -1.445 31.114 32.600 -0.067 0.000 1.329 277 M HN 0.696 nan 8.290 nan 0.000 0.375 278 H N 1.919 120.980 119.070 -0.015 0.000 2.481 278 H HA 0.448 5.004 4.556 -0.001 0.000 0.339 278 H C 0.977 176.308 175.328 0.005 0.000 1.131 278 H CA -0.371 55.672 56.048 -0.009 0.000 1.301 278 H CB 0.814 30.580 29.762 0.006 0.000 1.476 278 H HN 0.595 nan 8.280 nan 0.000 0.529 279 L N 1.722 123.024 121.223 0.132 0.000 2.089 279 L HA -0.238 4.101 4.340 -0.001 0.000 0.213 279 L C 1.668 178.623 176.870 0.143 0.000 1.079 279 L CA 2.007 56.903 54.840 0.094 0.000 0.758 279 L CB -0.421 41.678 42.059 0.067 0.000 0.891 279 L HN 0.844 nan 8.230 nan 0.000 0.433 280 D N -2.382 118.077 120.400 0.098 0.000 2.363 280 D HA -0.112 4.528 4.640 -0.001 0.000 0.226 280 D C 1.410 177.689 176.300 -0.036 0.000 1.020 280 D CA 1.059 55.033 54.000 -0.044 0.000 0.892 280 D CB -0.525 40.152 40.800 -0.205 0.000 0.900 280 D HN 0.570 nan 8.370 nan 0.000 0.531 281 T N -2.423 112.159 114.554 0.047 0.000 3.069 281 T HA 0.227 4.576 4.350 -0.001 0.000 0.252 281 T C 1.300 176.023 174.700 0.039 0.000 1.053 281 T CA 0.297 62.414 62.100 0.029 0.000 0.964 281 T CB 0.147 69.049 68.868 0.056 0.000 1.005 281 T HN 0.116 nan 8.240 nan 0.000 0.532 282 V N -3.245 116.730 119.914 0.102 0.000 3.509 282 V HA 0.609 4.728 4.120 -0.001 0.000 0.286 282 V C -0.546 175.706 176.094 0.263 0.000 1.618 282 V CA -0.840 61.573 62.300 0.189 0.000 1.088 282 V CB -0.339 31.626 31.823 0.237 0.000 0.909 282 V HN 0.293 nan 8.190 nan 0.000 0.429 283 F N 0.846 120.789 119.950 -0.011 0.000 2.630 283 F HA 0.803 5.329 4.527 -0.001 0.000 0.325 283 F C -0.884 174.856 175.800 -0.100 0.000 1.184 283 F CA -0.360 57.623 58.000 -0.029 0.000 1.011 283 F CB 2.044 41.056 39.000 0.021 0.000 1.268 283 F HN -0.057 nan 8.300 nan 0.000 0.480 284 S N 5.318 120.552 115.700 -0.777 0.000 2.547 284 S HA 0.595 5.064 4.470 -0.001 0.000 0.281 284 S C -1.399 172.759 174.600 -0.735 0.000 1.118 284 S CA -0.425 57.397 58.200 -0.631 0.000 0.947 284 S CB 1.265 64.264 63.200 -0.336 0.000 1.053 284 S HN 0.406 nan 8.310 nan 0.000 0.482 285 F N 1.294 120.991 119.950 -0.423 0.000 2.410 285 F HA 0.321 4.848 4.527 -0.001 0.000 0.348 285 F C 0.992 176.700 175.800 -0.152 0.000 1.106 285 F CA -0.344 57.500 58.000 -0.259 0.000 1.163 285 F CB 0.838 39.760 39.000 -0.130 0.000 1.129 285 F HN 0.636 nan 8.300 nan 0.000 0.516 286 C N 1.224 120.560 119.300 0.059 0.000 3.580 286 C HA 0.333 4.792 4.460 -0.001 0.000 0.337 286 C C -0.254 174.777 174.990 0.069 0.000 1.412 286 C CA -0.008 59.028 59.018 0.029 0.000 1.797 286 C CB -0.630 27.086 27.740 -0.041 0.000 2.470 286 C HN 0.846 nan 8.230 nan 0.000 0.691 287 D N -0.997 119.489 120.400 0.142 0.000 2.764 287 D HA 0.130 4.769 4.640 -0.001 0.000 0.293 287 D C 0.542 176.949 176.300 0.178 0.000 1.287 287 D CA -0.544 53.527 54.000 0.118 0.000 0.768 287 D CB 0.640 41.481 40.800 0.068 0.000 1.288 287 D HN 0.112 nan 8.370 nan 0.000 0.426 288 R N 0.365 120.926 120.500 0.101 0.000 2.249 288 R HA -0.057 4.282 4.340 -0.001 0.000 0.230 288 R C 0.234 176.625 176.300 0.151 0.000 1.121 288 R CA 1.891 58.042 56.100 0.085 0.000 0.997 288 R CB -0.203 30.128 30.300 0.050 0.000 0.867 288 R HN 0.326 nan 8.270 nan 0.000 0.465 289 D N -0.582 119.912 120.400 0.156 0.000 2.602 289 D HA 0.120 4.760 4.640 -0.001 0.000 0.265 289 D C -0.175 176.187 176.300 0.103 0.000 1.454 289 D CA -0.345 53.742 54.000 0.145 0.000 0.795 289 D CB -0.148 40.702 40.800 0.083 0.000 1.140 289 D HN 0.150 nan 8.370 nan 0.000 0.486 290 L N 1.040 122.328 121.223 0.109 0.000 2.346 290 L HA 0.707 5.047 4.340 -0.001 0.000 0.274 290 L C -0.664 176.154 176.870 -0.086 0.000 1.007 290 L CA -1.063 53.783 54.840 0.012 0.000 0.818 290 L CB 2.160 44.224 42.059 0.007 0.000 1.284 290 L HN -0.026 nan 8.230 nan 0.000 0.424 291 V N -1.007 118.787 119.914 -0.200 0.000 3.048 291 V HA 0.596 4.716 4.120 -0.001 0.000 0.303 291 V C -0.258 175.673 176.094 -0.272 0.000 1.214 291 V CA -0.807 61.240 62.300 -0.421 0.000 0.984 291 V CB 1.487 32.894 31.823 -0.694 0.000 1.054 291 V HN 0.783 nan 8.190 nan 0.000 0.430 292 T N -0.064 114.306 114.554 -0.306 0.000 2.927 292 T HA 0.889 5.239 4.350 -0.001 0.000 0.281 292 T C -0.484 174.156 174.700 -0.100 0.000 0.998 292 T CA -0.779 61.220 62.100 -0.169 0.000 1.019 292 T CB 1.884 70.656 68.868 -0.161 0.000 1.061 292 T HN 1.261 nan 8.240 nan 0.000 0.518 293 V N 1.037 120.967 119.914 0.027 0.000 3.098 293 V HA 0.431 4.550 4.120 -0.001 0.000 0.294 293 V C -1.772 174.464 176.094 0.236 0.000 1.351 293 V CA -1.030 61.369 62.300 0.164 0.000 0.999 293 V CB 2.376 34.310 31.823 0.185 0.000 1.104 293 V HN 0.935 nan 8.190 nan 0.000 0.438 294 F N 7.100 127.098 119.950 0.080 0.000 2.309 294 F HA 0.552 5.079 4.527 -0.001 0.000 0.366 294 F C -1.756 174.087 175.800 0.071 0.000 1.104 294 F CA -2.701 55.345 58.000 0.076 0.000 1.179 294 F CB 1.438 40.486 39.000 0.079 0.000 1.437 294 F HN 0.316 nan 8.300 nan 0.000 0.528 295 P HA -0.310 nan 4.420 nan 0.000 0.214 295 P C 1.577 178.729 177.300 -0.246 0.000 1.164 295 P CA 2.127 65.183 63.100 -0.073 0.000 0.942 295 P CB 0.070 31.753 31.700 -0.028 0.000 0.791 296 E N -0.674 119.224 120.200 -0.502 0.000 2.301 296 E HA -0.203 4.147 4.350 -0.001 0.000 0.202 296 E C 1.372 177.731 176.600 -0.401 0.000 1.017 296 E CA 1.355 57.448 56.400 -0.511 0.000 0.831 296 E CB -0.075 29.199 29.700 -0.710 0.000 0.742 296 E HN 0.096 nan 8.360 nan 0.000 0.491 297 V N -0.949 118.738 119.914 -0.378 0.000 2.721 297 V HA -0.108 4.011 4.120 -0.001 0.000 0.236 297 V C 2.308 178.351 176.094 -0.085 0.000 1.116 297 V CA 0.697 62.913 62.300 -0.140 0.000 1.148 297 V CB -0.217 31.616 31.823 0.017 0.000 0.886 297 V HN 0.030 nan 8.190 nan 0.000 0.490 298 V N 2.465 122.361 119.914 -0.029 0.000 2.428 298 V HA -0.345 3.774 4.120 -0.001 0.000 0.255 298 V C 2.537 178.627 176.094 -0.007 0.000 1.080 298 V CA 2.661 64.952 62.300 -0.015 0.000 1.083 298 V CB -1.272 30.623 31.823 0.120 0.000 0.665 298 V HN 0.796 nan 8.190 nan 0.000 0.461 299 K N 0.025 120.411 120.400 -0.023 0.000 2.288 299 K HA -0.107 4.213 4.320 -0.001 0.000 0.201 299 K C 1.437 178.015 176.600 -0.036 0.000 1.048 299 K CA 1.237 57.513 56.287 -0.018 0.000 0.956 299 K CB -0.161 32.319 32.500 -0.034 0.000 0.746 299 K HN 0.376 nan 8.250 nan 0.000 0.461 300 E N 1.128 121.291 120.200 -0.062 0.000 2.489 300 E HA 0.136 4.485 4.350 -0.001 0.000 0.193 300 E C 0.339 176.894 176.600 -0.075 0.000 1.057 300 E CA 0.057 56.419 56.400 -0.063 0.000 0.866 300 E CB 0.026 29.685 29.700 -0.069 0.000 0.916 300 E HN 0.416 nan 8.360 nan 0.000 0.500 301 I N 1.488 121.998 120.570 -0.100 0.000 2.496 301 I HA -0.001 4.168 4.170 -0.001 0.000 0.285 301 I C 0.163 176.230 176.117 -0.084 0.000 1.080 301 I CA -0.340 60.865 61.300 -0.158 0.000 1.404 301 I CB 1.165 38.913 38.000 -0.419 0.000 1.403 301 I HN -0.300 nan 8.210 nan 0.000 0.539 302 V N 8.618 128.485 119.914 -0.078 0.000 2.240 302 V HA 0.211 4.330 4.120 -0.001 0.000 0.265 302 V C -1.915 174.036 176.094 -0.238 0.000 1.073 302 V CA -1.701 60.522 62.300 -0.129 0.000 0.857 302 V CB 0.287 32.082 31.823 -0.047 0.000 1.114 302 V HN 0.614 nan 8.190 nan 0.000 0.469 303 P HA 0.171 nan 4.420 nan 0.000 0.267 303 P C -0.980 175.992 177.300 -0.546 0.000 1.201 303 P CA 0.329 63.348 63.100 -0.136 0.000 0.775 303 P CB 0.655 32.353 31.700 -0.003 0.000 0.854 304 F N -0.649 119.340 119.950 0.065 0.000 2.619 304 F HA 0.282 4.809 4.527 -0.001 0.000 0.308 304 F C -0.049 175.791 175.800 0.066 0.000 1.097 304 F CA -0.452 57.578 58.000 0.050 0.000 0.953 304 F CB 2.003 41.022 39.000 0.033 0.000 1.287 304 F HN 0.059 nan 8.300 nan 0.000 0.446 305 S N 3.181 119.037 115.700 0.259 0.000 2.542 305 S HA 0.494 4.964 4.470 -0.001 0.000 0.245 305 S C -1.076 173.640 174.600 0.193 0.000 1.325 305 S CA -0.512 57.800 58.200 0.188 0.000 1.176 305 S CB 0.292 63.564 63.200 0.120 0.000 1.045 305 S HN 0.262 nan 8.310 nan 0.000 0.481 306 L N 3.498 124.855 121.223 0.224 0.000 2.367 306 L HA 0.483 4.823 4.340 -0.001 0.000 0.275 306 L C 0.661 177.740 176.870 0.348 0.000 1.129 306 L CA 0.622 55.627 54.840 0.276 0.000 0.839 306 L CB -0.312 41.919 42.059 0.287 0.000 1.133 306 L HN 0.487 nan 8.230 nan 0.000 0.453 307 R N 3.766 124.349 120.500 0.138 0.000 2.771 307 R HA 0.570 4.909 4.340 -0.001 0.000 0.274 307 R C -2.564 173.436 176.300 -0.500 0.000 0.987 307 R CA -1.677 54.269 56.100 -0.257 0.000 0.908 307 R CB 1.991 32.204 30.300 -0.144 0.000 1.213 307 R HN 0.392 nan 8.270 nan 0.000 0.468 308 P HA 0.060 nan 4.420 nan 0.000 0.275 308 P C -1.123 176.021 177.300 -0.259 0.000 1.228 308 P CA 0.047 62.782 63.100 -0.607 0.000 0.786 308 P CB 0.868 32.137 31.700 -0.718 0.000 0.927 309 D N 3.099 123.424 120.400 -0.125 0.000 2.402 309 D HA 0.264 4.904 4.640 -0.001 0.000 0.252 309 D C -1.941 174.309 176.300 -0.082 0.000 1.294 309 D CA -2.389 51.551 54.000 -0.099 0.000 0.948 309 D CB 1.134 41.882 40.800 -0.087 0.000 1.202 309 D HN -0.030 nan 8.370 nan 0.000 0.561 310 P HA -0.166 nan 4.420 nan 0.000 0.217 310 P C 1.267 178.531 177.300 -0.059 0.000 1.148 310 P CA 1.211 64.280 63.100 -0.052 0.000 0.828 310 P CB 0.256 31.930 31.700 -0.044 0.000 0.783 311 S N -2.187 113.470 115.700 -0.072 0.000 2.436 311 S HA 0.002 4.472 4.470 -0.001 0.000 0.228 311 S C 1.332 175.860 174.600 -0.119 0.000 1.014 311 S CA 0.100 58.253 58.200 -0.078 0.000 0.950 311 S CB -1.103 62.056 63.200 -0.068 0.000 0.784 311 S HN 0.065 nan 8.310 nan 0.000 0.504 312 S N 2.833 118.428 115.700 -0.175 0.000 2.569 312 S HA 0.196 4.665 4.470 -0.001 0.000 0.274 312 S C -1.449 172.970 174.600 -0.302 0.000 1.353 312 S CA -1.054 56.949 58.200 -0.329 0.000 1.023 312 S CB 0.536 63.434 63.200 -0.502 0.000 0.876 312 S HN 0.138 nan 8.310 nan 0.000 0.540 313 P HA -0.057 nan 4.420 nan 0.000 0.214 313 P C 0.731 177.997 177.300 -0.056 0.000 1.162 313 P CA 1.390 64.397 63.100 -0.154 0.000 0.879 313 P CB -0.115 31.539 31.700 -0.077 0.000 0.786 314 Y N -2.579 117.735 120.300 0.024 0.000 2.529 314 Y HA 0.451 5.001 4.550 -0.001 0.000 0.290 314 Y C 1.337 177.266 175.900 0.048 0.000 1.177 314 Y CA -0.099 58.020 58.100 0.032 0.000 1.305 314 Y CB -1.215 37.262 38.460 0.027 0.000 1.047 314 Y HN 0.026 nan 8.280 nan 0.000 0.522 315 G N 0.836 109.669 108.800 0.055 0.000 2.165 315 G HA2 -0.189 3.771 3.960 -0.001 0.000 0.226 315 G HA3 -0.189 3.771 3.960 -0.001 0.000 0.226 315 G C -0.237 174.751 174.900 0.147 0.000 1.035 315 G CA 0.253 45.405 45.100 0.086 0.000 0.744 315 G HN 0.633 nan 8.290 nan 0.000 0.501 316 M N -2.225 117.458 119.600 0.138 0.000 3.147 316 M HA 0.592 5.072 4.480 -0.001 0.000 0.276 316 M C -1.561 174.848 176.300 0.180 0.000 1.211 316 M CA -1.013 54.404 55.300 0.195 0.000 0.820 316 M CB 1.436 34.266 32.600 0.383 0.000 1.621 316 M HN 0.501 nan 8.290 nan 0.000 0.507 317 N N 0.666 119.465 118.700 0.164 0.000 2.367 317 N HA 0.655 5.395 4.740 -0.001 0.000 0.278 317 N C -2.158 173.443 175.510 0.151 0.000 1.117 317 N CA -0.610 52.531 53.050 0.150 0.000 0.867 317 N CB 3.296 41.817 38.487 0.057 0.000 1.649 317 N HN 0.932 nan 8.380 nan 0.000 0.479 318 I N 0.982 121.643 120.570 0.152 0.000 2.418 318 I HA 0.477 4.646 4.170 -0.001 0.000 0.287 318 I C -0.598 175.617 176.117 0.165 0.000 1.008 318 I CA -0.759 60.633 61.300 0.153 0.000 1.104 318 I CB 1.064 39.129 38.000 0.109 0.000 1.264 318 I HN 0.660 nan 8.210 nan 0.000 0.438 319 R N 6.312 126.925 120.500 0.189 0.000 2.873 319 R HA 0.596 4.936 4.340 -0.001 0.000 0.264 319 R C -0.905 175.544 176.300 0.248 0.000 1.026 319 R CA -1.084 55.119 56.100 0.172 0.000 1.002 319 R CB 1.392 31.749 30.300 0.094 0.000 1.174 319 R HN 0.552 nan 8.270 nan 0.000 0.488 320 R N 1.776 122.366 120.500 0.150 0.000 2.246 320 R HA 0.130 4.470 4.340 -0.001 0.000 0.332 320 R C -0.779 175.426 176.300 -0.157 0.000 0.974 320 R CA -0.463 55.579 56.100 -0.096 0.000 0.837 320 R CB 1.076 31.365 30.300 -0.019 0.000 1.145 320 R HN 0.664 nan 8.270 nan 0.000 0.467 321 E N 2.874 122.938 120.200 -0.227 0.000 2.398 321 E HA -0.043 4.306 4.350 -0.001 0.000 0.263 321 E C 0.400 176.913 176.600 -0.145 0.000 1.046 321 E CA 0.038 56.354 56.400 -0.139 0.000 0.908 321 E CB 1.067 30.698 29.700 -0.114 0.000 0.963 321 E HN 0.573 nan 8.360 nan 0.000 0.431 322 E N 2.230 122.378 120.200 -0.087 0.000 2.035 322 E HA -0.002 4.347 4.350 -0.001 0.000 0.191 322 E C 0.199 176.760 176.600 -0.065 0.000 0.966 322 E CA 0.555 56.913 56.400 -0.071 0.000 0.823 322 E CB -0.076 29.597 29.700 -0.045 0.000 0.791 322 E HN 0.370 nan 8.360 nan 0.000 0.459 323 K N 1.438 121.806 120.400 -0.053 0.000 2.370 323 K HA -0.045 4.275 4.320 -0.001 0.000 0.263 323 K C 0.702 177.272 176.600 -0.050 0.000 0.983 323 K CA 0.595 56.853 56.287 -0.048 0.000 0.873 323 K CB -0.252 32.219 32.500 -0.048 0.000 0.979 323 K HN 0.226 nan 8.250 nan 0.000 0.529 324 T N -1.447 113.082 114.554 -0.041 0.000 2.856 324 T HA -0.030 4.320 4.350 -0.001 0.000 0.306 324 T C 0.980 175.660 174.700 -0.033 0.000 1.062 324 T CA -0.467 61.620 62.100 -0.022 0.000 1.083 324 T CB 0.240 69.102 68.868 -0.011 0.000 0.984 324 T HN 0.512 nan 8.240 nan 0.000 0.542 325 F N 1.270 121.151 119.950 -0.114 0.000 2.184 325 F HA -0.083 4.444 4.527 -0.001 0.000 0.301 325 F C 1.749 177.468 175.800 -0.135 0.000 1.076 325 F CA 1.280 59.194 58.000 -0.143 0.000 1.295 325 F CB -0.527 38.361 39.000 -0.186 0.000 1.026 325 F HN 0.524 nan 8.300 nan 0.000 0.494 326 L N -0.232 120.776 121.223 -0.360 0.000 2.217 326 L HA -0.118 4.221 4.340 -0.001 0.000 0.211 326 L C 2.138 178.861 176.870 -0.246 0.000 1.107 326 L CA 1.337 55.957 54.840 -0.366 0.000 0.783 326 L CB -0.423 41.574 42.059 -0.105 0.000 0.919 326 L HN 0.206 nan 8.230 nan 0.000 0.442 327 E N -0.996 119.102 120.200 -0.169 0.000 2.250 327 E HA -0.078 4.272 4.350 -0.001 0.000 0.192 327 E C 1.961 178.491 176.600 -0.116 0.000 0.986 327 E CA 0.422 56.758 56.400 -0.106 0.000 0.849 327 E CB 0.287 29.948 29.700 -0.066 0.000 0.797 327 E HN 0.238 nan 8.360 nan 0.000 0.482 328 V N 0.885 120.701 119.914 -0.164 0.000 3.305 328 V HA -0.101 4.019 4.120 -0.001 0.000 0.269 328 V C 1.698 177.698 176.094 -0.158 0.000 1.157 328 V CA 0.840 63.059 62.300 -0.134 0.000 1.157 328 V CB 0.116 31.866 31.823 -0.121 0.000 0.772 328 V HN 0.108 nan 8.190 nan 0.000 0.498 329 V N -0.440 119.333 119.914 -0.236 0.000 2.806 329 V HA 0.149 4.269 4.120 -0.001 0.000 0.239 329 V C 2.500 178.582 176.094 -0.020 0.000 1.113 329 V CA 1.336 63.534 62.300 -0.169 0.000 1.137 329 V CB 0.099 31.711 31.823 -0.351 0.000 0.865 329 V HN 0.450 nan 8.190 nan 0.000 0.482 330 A N 0.037 122.839 122.820 -0.030 0.000 1.902 330 A HA -0.241 4.078 4.320 -0.001 0.000 0.217 330 A C 2.189 179.783 177.584 0.018 0.000 1.181 330 A CA 2.022 54.075 52.037 0.027 0.000 0.623 330 A CB -0.461 18.545 19.000 0.010 0.000 0.818 330 A HN 0.509 nan 8.150 nan 0.000 0.443 331 E N 0.954 121.149 120.200 -0.010 0.000 2.204 331 E HA -0.152 4.198 4.350 -0.001 0.000 0.194 331 E C 2.113 178.718 176.600 0.008 0.000 0.989 331 E CA 1.588 57.986 56.400 -0.004 0.000 0.824 331 E CB -0.347 29.343 29.700 -0.017 0.000 0.756 331 E HN 0.628 nan 8.360 nan 0.000 0.477 332 S N -0.088 115.618 115.700 0.011 0.000 2.447 332 S HA -0.058 4.412 4.470 -0.001 0.000 0.233 332 S C 1.867 176.496 174.600 0.047 0.000 1.006 332 S CA 0.586 58.805 58.200 0.032 0.000 0.957 332 S CB -0.282 62.943 63.200 0.041 0.000 0.773 332 S HN 0.332 nan 8.310 nan 0.000 0.507 333 L N 0.903 122.156 121.223 0.051 0.000 2.700 333 L HA 0.412 4.751 4.340 -0.001 0.000 0.234 333 L C 1.601 178.494 176.870 0.038 0.000 1.156 333 L CA 0.139 55.009 54.840 0.051 0.000 0.946 333 L CB -0.297 41.801 42.059 0.065 0.000 1.216 333 L HN 0.508 nan 8.230 nan 0.000 0.493 334 G N 0.868 109.686 108.800 0.030 0.000 2.203 334 G HA2 -0.303 3.657 3.960 -0.001 0.000 0.263 334 G HA3 -0.303 3.657 3.960 -0.001 0.000 0.263 334 G C -0.113 174.801 174.900 0.023 0.000 1.012 334 G CA 0.156 45.269 45.100 0.022 0.000 0.749 334 G HN 0.190 nan 8.290 nan 0.000 0.512 335 L N -0.052 121.189 121.223 0.030 0.000 2.379 335 L HA 0.595 4.935 4.340 -0.001 0.000 0.269 335 L C 1.849 178.732 176.870 0.022 0.000 1.084 335 L CA 0.085 54.945 54.840 0.033 0.000 0.802 335 L CB 1.074 43.164 42.059 0.053 0.000 1.175 335 L HN 0.308 nan 8.230 nan 0.000 0.448 336 K N 2.060 122.472 120.400 0.020 0.000 2.155 336 K HA -0.013 4.306 4.320 -0.001 0.000 0.203 336 K C -0.486 176.120 176.600 0.010 0.000 1.052 336 K CA 0.983 57.278 56.287 0.012 0.000 0.948 336 K CB -0.021 32.486 32.500 0.011 0.000 0.728 336 K HN 0.544 nan 8.250 nan 0.000 0.448 337 K N -0.049 120.361 120.400 0.017 0.000 2.669 337 K HA 0.149 4.469 4.320 -0.001 0.000 0.274 337 K C -1.285 175.328 176.600 0.023 0.000 1.057 337 K CA -0.570 55.724 56.287 0.012 0.000 1.001 337 K CB 0.327 32.830 32.500 0.005 0.000 1.384 337 K HN -0.016 nan 8.250 nan 0.000 0.418 338 L N 3.005 124.242 121.223 0.023 0.000 2.461 338 L HA 0.247 4.587 4.340 -0.001 0.000 0.272 338 L C 0.408 177.287 176.870 0.015 0.000 1.197 338 L CA -0.119 54.741 54.840 0.033 0.000 0.836 338 L CB 0.417 42.491 42.059 0.026 0.000 1.105 338 L HN 0.564 nan 8.230 nan 0.000 0.477 339 R N 2.150 122.658 120.500 0.012 0.000 2.229 339 R HA 0.402 4.742 4.340 -0.001 0.000 0.332 339 R C -0.810 175.477 176.300 -0.021 0.000 0.989 339 R CA -0.507 55.592 56.100 -0.001 0.000 0.842 339 R CB 1.519 31.820 30.300 0.002 0.000 1.119 339 R HN 0.475 nan 8.270 nan 0.000 0.456 340 V N 0.460 120.364 119.914 -0.016 0.000 2.667 340 V HA 0.628 4.748 4.120 -0.001 0.000 0.308 340 V C -0.227 175.850 176.094 -0.028 0.000 1.048 340 V CA -0.774 61.511 62.300 -0.024 0.000 0.928 340 V CB 2.092 33.924 31.823 0.015 0.000 1.004 340 V HN 0.342 nan 8.190 nan 0.000 0.444 341 V N 4.259 124.145 119.914 -0.048 0.000 2.378 341 V HA 0.415 4.535 4.120 -0.001 0.000 0.288 341 V C 0.140 176.216 176.094 -0.030 0.000 1.016 341 V CA -0.444 61.822 62.300 -0.057 0.000 0.840 341 V CB 1.243 33.008 31.823 -0.098 0.000 0.994 341 V HN 1.031 nan 8.190 nan 0.000 0.431 342 E N 3.059 123.261 120.200 0.004 0.000 2.316 342 E HA 0.410 4.760 4.350 -0.001 0.000 0.275 342 E C -0.573 176.071 176.600 0.072 0.000 1.029 342 E CA -0.121 56.318 56.400 0.065 0.000 0.871 342 E CB 1.106 30.857 29.700 0.084 0.000 1.022 342 E HN 0.597 nan 8.360 nan 0.000 0.418 343 T N 1.711 116.339 114.554 0.124 0.000 2.949 343 T HA 0.606 4.956 4.350 -0.001 0.000 0.300 343 T C -0.104 174.689 174.700 0.155 0.000 0.988 343 T CA -0.348 61.801 62.100 0.082 0.000 0.993 343 T CB 1.550 70.396 68.868 -0.036 0.000 0.984 343 T HN 0.820 nan 8.240 nan 0.000 0.442 353 E N 2.148 122.153 120.200 -0.325 0.000 2.150 353 E HA -0.133 4.217 4.350 -0.001 0.000 0.193 353 E C 0.605 177.152 176.600 -0.088 0.000 0.985 353 E CA 2.264 58.581 56.400 -0.139 0.000 0.814 353 E CB 0.351 30.004 29.700 -0.077 0.000 0.752 353 E HN 0.690 nan 8.360 nan 0.000 0.466 354 Q N -2.884 116.854 119.800 -0.104 0.000 2.781 354 Q HA 0.171 4.510 4.340 -0.001 0.000 0.364 354 Q C -1.253 174.769 176.000 0.037 0.000 0.717 354 Q CA -1.014 54.790 55.803 0.001 0.000 0.884 354 Q CB 0.157 28.918 28.738 0.039 0.000 1.208 354 Q HN 0.120 nan 8.270 nan 0.000 0.502 355 W N 2.480 123.762 121.300 -0.030 0.000 2.314 355 W HA 0.502 5.161 4.660 -0.001 0.000 0.310 355 W C -1.375 175.158 176.519 0.023 0.000 1.075 355 W CA -0.205 57.138 57.345 -0.004 0.000 1.253 355 W CB 1.327 30.789 29.460 0.003 0.000 1.238 355 W HN 0.543 nan 8.180 nan 0.000 0.440 356 D N 4.532 124.377 120.400 -0.926 0.000 2.375 356 D HA 0.130 4.770 4.640 -0.001 0.000 0.247 356 D C -1.450 174.200 176.300 -1.083 0.000 1.061 356 D CA -0.326 53.190 54.000 -0.807 0.000 0.834 356 D CB 1.758 42.451 40.800 -0.179 0.000 1.247 356 D HN 0.493 nan 8.370 nan 0.000 0.489 357 D N 1.696 121.525 120.400 -0.952 0.000 2.438 357 D HA 0.384 5.024 4.640 -0.001 0.000 0.257 357 D C 0.934 177.070 176.300 -0.273 0.000 1.148 357 D CA -0.723 52.926 54.000 -0.586 0.000 0.902 357 D CB 0.739 41.264 40.800 -0.459 0.000 1.062 357 D HN 0.415 nan 8.370 nan 0.000 0.518 358 G N 2.996 111.670 108.800 -0.211 0.000 2.650 358 G HA2 -0.139 3.821 3.960 -0.001 0.000 0.214 358 G HA3 -0.139 3.821 3.960 -0.001 0.000 0.214 358 G C 0.849 175.663 174.900 -0.142 0.000 1.136 358 G CA -0.230 44.778 45.100 -0.154 0.000 0.789 358 G HN 0.414 nan 8.290 nan 0.000 0.536 359 N N 0.973 119.594 118.700 -0.132 0.000 2.267 359 N HA -0.054 4.686 4.740 -0.001 0.000 0.226 359 N C 0.712 176.141 175.510 -0.135 0.000 1.314 359 N CA 0.446 53.421 53.050 -0.125 0.000 0.887 359 N CB 0.058 38.490 38.487 -0.091 0.000 1.120 359 N HN 0.203 nan 8.380 nan 0.000 0.440 360 N N -1.021 117.593 118.700 -0.143 0.000 2.869 360 N HA -0.172 4.568 4.740 -0.001 0.000 0.249 360 N C -0.683 174.756 175.510 -0.119 0.000 1.104 360 N CA 0.423 53.401 53.050 -0.119 0.000 0.760 360 N CB -1.298 37.139 38.487 -0.083 0.000 1.108 360 N HN 0.376 nan 8.380 nan 0.000 0.555 361 V N -2.413 117.425 119.914 -0.126 0.000 2.997 361 V HA 0.813 4.933 4.120 -0.001 0.000 0.311 361 V C 0.732 176.837 176.094 0.018 0.000 1.066 361 V CA -0.614 61.620 62.300 -0.111 0.000 1.039 361 V CB 2.100 33.852 31.823 -0.118 0.000 1.081 361 V HN -0.027 nan 8.190 nan 0.000 0.467 362 V N 2.609 122.545 119.914 0.037 0.000 2.604 362 V HA 0.514 4.633 4.120 -0.001 0.000 0.305 362 V C 0.034 176.170 176.094 0.070 0.000 1.043 362 V CA -0.393 61.972 62.300 0.109 0.000 0.888 362 V CB 1.408 33.297 31.823 0.110 0.000 0.995 362 V HN 1.287 nan 8.190 nan 0.000 0.429 363 C N 5.763 125.106 119.300 0.072 0.000 2.534 363 C HA 0.393 4.853 4.460 -0.001 0.000 0.385 363 C C 1.606 176.611 174.990 0.026 0.000 1.264 363 C CA -0.337 58.706 59.018 0.043 0.000 2.342 363 C CB 0.610 28.376 27.740 0.044 0.000 2.564 363 C HN 0.924 nan 8.230 nan 0.000 0.603 364 L N 1.023 122.253 121.223 0.011 0.000 2.609 364 L HA 0.275 4.615 4.340 -0.001 0.000 0.230 364 L C 0.632 177.492 176.870 -0.017 0.000 1.064 364 L CA 0.477 55.311 54.840 -0.010 0.000 0.873 364 L CB -0.217 41.834 42.059 -0.013 0.000 1.139 364 L HN 0.860 nan 8.230 nan 0.000 0.490 365 E N -0.984 119.213 120.200 -0.004 0.000 2.388 365 E HA 0.297 4.647 4.350 -0.001 0.000 0.281 365 E C -2.892 173.715 176.600 0.011 0.000 1.046 365 E CA -1.979 54.419 56.400 -0.003 0.000 0.825 365 E CB 1.137 30.836 29.700 -0.001 0.000 1.243 365 E HN -0.296 nan 8.360 nan 0.000 0.438 366 P HA 0.009 nan 4.420 nan 0.000 0.257 366 P C 0.659 177.976 177.300 0.028 0.000 1.162 366 P CA 2.372 65.490 63.100 0.029 0.000 0.762 366 P CB 0.200 31.925 31.700 0.042 0.000 0.753 367 G N 1.559 110.375 108.800 0.026 0.000 2.143 367 G HA2 -0.191 3.768 3.960 -0.001 0.000 0.248 367 G HA3 -0.191 3.768 3.960 -0.001 0.000 0.248 367 G C -0.095 174.811 174.900 0.010 0.000 0.991 367 G CA -0.112 44.999 45.100 0.018 0.000 0.689 367 G HN 0.554 nan 8.290 nan 0.000 0.522 368 V N 0.719 120.640 119.914 0.011 0.000 2.509 368 V HA 0.626 4.745 4.120 -0.001 0.000 0.289 368 V C 0.377 176.476 176.094 0.010 0.000 1.026 368 V CA -0.265 62.039 62.300 0.007 0.000 0.872 368 V CB 1.645 33.472 31.823 0.007 0.000 1.017 368 V HN 1.123 nan 8.190 nan 0.000 0.436 369 V N 3.253 123.169 119.914 0.004 0.000 3.103 369 V HA 0.880 5.000 4.120 -0.001 0.000 0.318 369 V C -0.604 175.494 176.094 0.006 0.000 1.114 369 V CA -0.859 61.444 62.300 0.004 0.000 1.020 369 V CB 2.375 34.188 31.823 -0.017 0.000 1.085 369 V HN 0.395 nan 8.190 nan 0.000 0.446 370 V N 1.905 121.825 119.914 0.010 0.000 2.407 370 V HA 0.881 5.001 4.120 -0.001 0.000 0.291 370 V C 0.653 176.689 176.094 -0.096 0.000 1.018 370 V CA 0.670 62.978 62.300 0.015 0.000 0.842 370 V CB 0.660 32.577 31.823 0.156 0.000 0.996 370 V HN 1.408 nan 8.190 nan 0.000 0.426 371 G N 2.877 111.607 108.800 -0.117 0.000 3.222 371 G HA2 0.619 4.578 3.960 -0.001 0.000 0.263 371 G HA3 0.619 4.578 3.960 -0.001 0.000 0.263 371 G C -1.437 173.383 174.900 -0.134 0.000 1.312 371 G CA -0.709 44.258 45.100 -0.223 0.000 0.934 371 G HN 0.435 nan 8.290 nan 0.000 0.577 372 Y N 0.335 120.581 120.300 -0.090 0.000 2.335 372 Y HA 0.202 4.752 4.550 -0.001 0.000 0.323 372 Y C 1.660 177.526 175.900 -0.057 0.000 1.224 372 Y CA -0.594 57.458 58.100 -0.080 0.000 1.241 372 Y CB 1.731 40.145 38.460 -0.076 0.000 1.235 372 Y HN 0.680 nan 8.280 nan 0.000 0.492 373 D N 0.840 121.321 120.400 0.136 0.000 2.097 373 D HA -0.236 4.404 4.640 -0.001 0.000 0.195 373 D C 1.741 178.064 176.300 0.037 0.000 0.989 373 D CA 1.480 55.514 54.000 0.056 0.000 0.827 373 D CB -0.429 40.389 40.800 0.029 0.000 0.966 373 D HN 0.645 nan 8.370 nan 0.000 0.456 374 R N 0.664 121.177 120.500 0.022 0.000 2.127 374 R HA -0.064 4.276 4.340 -0.001 0.000 0.238 374 R C 0.326 176.626 176.300 0.000 0.000 1.134 374 R CA 1.067 57.168 56.100 0.002 0.000 0.975 374 R CB -0.764 29.517 30.300 -0.031 0.000 0.865 374 R HN 0.038 nan 8.270 nan 0.000 0.447 375 N N 2.266 120.973 118.700 0.011 0.000 3.091 375 N HA -0.021 4.719 4.740 -0.001 0.000 0.301 375 N C 0.555 176.061 175.510 -0.007 0.000 1.325 375 N CA 0.760 53.793 53.050 -0.029 0.000 1.143 375 N CB 0.868 39.331 38.487 -0.041 0.000 1.450 375 N HN 0.417 nan 8.380 nan 0.000 0.542 376 T N -2.455 112.110 114.554 0.019 0.000 2.721 376 T HA -0.272 4.078 4.350 -0.001 0.000 0.268 376 T C 1.728 176.467 174.700 0.065 0.000 1.038 376 T CA 0.977 63.099 62.100 0.036 0.000 1.145 376 T CB -0.413 68.481 68.868 0.043 0.000 0.858 376 T HN 0.347 nan 8.240 nan 0.000 0.459 377 Y N 2.531 122.793 120.300 -0.063 0.000 2.092 377 Y HA -0.054 4.495 4.550 -0.001 0.000 0.282 377 Y C 2.757 178.619 175.900 -0.063 0.000 1.126 377 Y CA 1.756 59.819 58.100 -0.061 0.000 1.111 377 Y CB -1.001 37.412 38.460 -0.078 0.000 0.987 377 Y HN 0.208 nan 8.280 nan 0.000 0.489 378 T N 1.599 115.998 114.554 -0.259 0.000 2.653 378 T HA -0.251 4.099 4.350 -0.001 0.000 0.268 378 T C 1.618 176.174 174.700 -0.240 0.000 1.035 378 T CA 1.794 63.694 62.100 -0.333 0.000 1.154 378 T CB -0.430 68.323 68.868 -0.193 0.000 0.862 378 T HN 0.392 nan 8.240 nan 0.000 0.441 379 N N 0.808 119.424 118.700 -0.141 0.000 2.058 379 N HA -0.084 4.656 4.740 -0.001 0.000 0.191 379 N C 2.166 177.616 175.510 -0.100 0.000 1.037 379 N CA 1.589 54.581 53.050 -0.097 0.000 0.848 379 N CB -1.171 37.286 38.487 -0.051 0.000 1.021 379 N HN 0.362 nan 8.380 nan 0.000 0.422 380 T N 2.419 116.917 114.554 -0.092 0.000 2.649 380 T HA -0.133 4.216 4.350 -0.001 0.000 0.268 380 T C 2.083 176.711 174.700 -0.120 0.000 1.036 380 T CA 1.095 63.150 62.100 -0.076 0.000 1.157 380 T CB -0.442 68.405 68.868 -0.035 0.000 0.861 380 T HN 0.176 nan 8.240 nan 0.000 0.445 381 L N -0.088 121.002 121.223 -0.222 0.000 2.141 381 L HA -0.015 4.325 4.340 -0.001 0.000 0.209 381 L C 2.449 179.237 176.870 -0.138 0.000 1.094 381 L CA 0.852 55.566 54.840 -0.210 0.000 0.763 381 L CB -0.548 41.310 42.059 -0.336 0.000 0.908 381 L HN 0.238 nan 8.230 nan 0.000 0.437 382 L N -0.588 120.557 121.223 -0.130 0.000 2.056 382 L HA -0.142 4.198 4.340 -0.001 0.000 0.207 382 L C 2.702 179.534 176.870 -0.064 0.000 1.078 382 L CA 1.245 56.030 54.840 -0.092 0.000 0.749 382 L CB -0.385 41.621 42.059 -0.088 0.000 0.901 382 L HN 0.127 nan 8.230 nan 0.000 0.433 383 R N -0.290 120.174 120.500 -0.060 0.000 2.237 383 R HA -0.159 4.181 4.340 -0.001 0.000 0.219 383 R C 1.999 178.279 176.300 -0.034 0.000 1.080 383 R CA 0.699 56.776 56.100 -0.039 0.000 0.995 383 R CB -0.150 30.131 30.300 -0.032 0.000 0.875 383 R HN 0.090 nan 8.270 nan 0.000 0.462 384 K N 0.632 121.004 120.400 -0.046 0.000 2.365 384 K HA 0.065 4.384 4.320 -0.001 0.000 0.197 384 K C 1.263 177.844 176.600 -0.032 0.000 1.042 384 K CA 0.822 57.087 56.287 -0.037 0.000 0.987 384 K CB 0.362 32.833 32.500 -0.048 0.000 0.779 384 K HN 0.106 nan 8.250 nan 0.000 0.484 385 A N -0.704 122.094 122.820 -0.037 0.000 2.387 385 A HA 0.426 4.746 4.320 -0.001 0.000 0.234 385 A C 1.060 178.634 177.584 -0.017 0.000 1.253 385 A CA 0.274 52.294 52.037 -0.028 0.000 0.894 385 A CB -0.157 18.820 19.000 -0.038 0.000 0.963 385 A HN 0.367 nan 8.150 nan 0.000 0.508 386 G N -1.232 107.559 108.800 -0.016 0.000 2.131 386 G HA2 -0.148 3.812 3.960 -0.001 0.000 0.223 386 G HA3 -0.148 3.812 3.960 -0.001 0.000 0.223 386 G C -0.024 174.871 174.900 -0.007 0.000 0.990 386 G CA 0.022 45.117 45.100 -0.008 0.000 0.671 386 G HN 0.790 nan 8.290 nan 0.000 0.521 387 V N 0.614 120.519 119.914 -0.015 0.000 2.472 387 V HA 0.554 4.673 4.120 -0.001 0.000 0.290 387 V C 0.588 176.673 176.094 -0.014 0.000 1.037 387 V CA -0.650 61.642 62.300 -0.014 0.000 0.908 387 V CB 1.875 33.684 31.823 -0.024 0.000 0.985 387 V HN 0.430 nan 8.190 nan 0.000 0.454 388 E N 3.360 123.556 120.200 -0.008 0.000 2.259 388 E HA 0.445 4.795 4.350 -0.001 0.000 0.281 388 E C -1.375 175.220 176.600 -0.009 0.000 1.027 388 E CA -0.428 55.968 56.400 -0.006 0.000 0.838 388 E CB 1.481 31.180 29.700 -0.001 0.000 1.066 388 E HN 0.501 nan 8.360 nan 0.000 0.401 389 V N 6.597 126.504 119.914 -0.011 0.000 2.326 389 V HA 0.243 4.363 4.120 -0.001 0.000 0.281 389 V C -0.336 175.757 176.094 -0.002 0.000 1.015 389 V CA -0.862 61.430 62.300 -0.013 0.000 0.823 389 V CB 0.891 32.698 31.823 -0.026 0.000 1.009 389 V HN 0.624 nan 8.190 nan 0.000 0.436 390 I N 4.839 125.412 120.570 0.006 0.000 2.342 390 I HA 0.443 4.612 4.170 -0.001 0.000 0.291 390 I C 0.729 176.859 176.117 0.022 0.000 1.010 390 I CA 0.019 61.331 61.300 0.019 0.000 1.308 390 I CB 1.396 39.415 38.000 0.033 0.000 1.400 390 I HN 0.733 nan 8.210 nan 0.000 0.488 391 T N 5.426 119.997 114.554 0.027 0.000 2.918 391 T HA 0.882 5.231 4.350 -0.001 0.000 0.286 391 T C -0.292 174.440 174.700 0.053 0.000 1.026 391 T CA -0.731 61.390 62.100 0.035 0.000 1.031 391 T CB 2.191 71.082 68.868 0.038 0.000 1.046 391 T HN 0.525 nan 8.240 nan 0.000 0.479 392 I N -0.901 119.710 120.570 0.068 0.000 2.828 392 I HA 0.710 4.879 4.170 -0.001 0.000 0.302 392 I C -0.184 175.984 176.117 0.085 0.000 1.101 392 I CA -1.030 60.310 61.300 0.068 0.000 1.031 392 I CB 2.314 40.329 38.000 0.026 0.000 1.231 392 I HN 0.693 nan 8.210 nan 0.000 0.427 393 S N 3.116 118.836 115.700 0.033 0.000 2.533 393 S HA 0.473 4.943 4.470 -0.001 0.000 0.282 393 S C 0.708 175.245 174.600 -0.104 0.000 1.304 393 S CA 0.243 58.430 58.200 -0.022 0.000 1.063 393 S CB 0.779 63.969 63.200 -0.016 0.000 0.881 393 S HN 0.858 nan 8.310 nan 0.000 0.493 394 A N 4.139 126.794 122.820 -0.275 0.000 2.503 394 A HA 0.309 4.629 4.320 -0.001 0.000 0.263 394 A C 1.729 179.147 177.584 -0.276 0.000 1.258 394 A CA 0.013 51.721 52.037 -0.548 0.000 0.936 394 A CB -0.220 17.927 19.000 -1.421 0.000 1.070 394 A HN 0.774 nan 8.150 nan 0.000 0.522 395 S N 0.554 116.178 115.700 -0.127 0.000 2.400 395 S HA -0.124 4.346 4.470 -0.001 0.000 0.232 395 S C 1.533 176.144 174.600 0.019 0.000 1.025 395 S CA 1.653 59.832 58.200 -0.034 0.000 0.993 395 S CB 0.001 63.212 63.200 0.019 0.000 0.808 395 S HN 0.645 nan 8.310 nan 0.000 0.478 396 E N -0.027 120.187 120.200 0.022 0.000 2.354 396 E HA 0.263 4.612 4.350 -0.001 0.000 0.203 396 E C 1.651 178.308 176.600 0.095 0.000 0.841 396 E CA -0.003 56.449 56.400 0.086 0.000 1.046 396 E CB -0.620 29.131 29.700 0.086 0.000 1.040 396 E HN 0.248 nan 8.360 nan 0.000 0.504 397 L N 0.822 122.074 121.223 0.048 0.000 2.362 397 L HA 0.048 4.388 4.340 -0.001 0.000 0.219 397 L C 1.759 178.701 176.870 0.121 0.000 1.134 397 L CA 1.597 56.494 54.840 0.096 0.000 0.807 397 L CB -0.364 41.736 42.059 0.068 0.000 0.927 397 L HN 0.211 nan 8.230 nan 0.000 0.447 398 G N -2.618 106.156 108.800 -0.044 0.000 3.228 398 G HA2 -0.002 3.957 3.960 -0.001 0.000 0.245 398 G HA3 -0.002 3.957 3.960 -0.001 0.000 0.245 398 G C 1.534 176.418 174.900 -0.026 0.000 1.051 398 G CA -0.242 44.794 45.100 -0.107 0.000 0.809 398 G HN 0.176 nan 8.290 nan 0.000 0.531 399 R N 0.614 121.128 120.500 0.023 0.000 2.241 399 R HA 0.025 4.364 4.340 -0.001 0.000 0.224 399 R C 1.958 178.265 176.300 0.012 0.000 1.101 399 R CA 1.017 57.140 56.100 0.038 0.000 0.995 399 R CB -0.231 30.125 30.300 0.094 0.000 0.870 399 R HN 0.316 nan 8.270 nan 0.000 0.463 400 G N -0.128 108.683 108.800 0.019 0.000 2.961 400 G HA2 -0.070 3.890 3.960 -0.001 0.000 0.150 400 G HA3 -0.070 3.890 3.960 -0.001 0.000 0.150 400 G C 0.650 175.536 174.900 -0.024 0.000 1.864 400 G CA 0.360 45.424 45.100 -0.060 0.000 0.992 400 G HN 0.310 nan 8.290 nan 0.000 0.458 401 R N -1.804 118.684 120.500 -0.020 0.000 3.246 401 R HA 0.198 4.538 4.340 -0.001 0.000 0.144 401 R C 1.261 177.588 176.300 0.045 0.000 0.772 401 R CA 0.255 56.360 56.100 0.009 0.000 1.364 401 R CB -0.028 30.250 30.300 -0.036 0.000 1.665 401 R HN 0.530 nan 8.270 nan 0.000 0.520 402 G N 0.175 108.948 108.800 -0.046 0.000 2.599 402 G HA2 0.490 4.450 3.960 -0.001 0.000 0.264 402 G HA3 0.490 4.450 3.960 -0.001 0.000 0.264 402 G C -0.063 174.927 174.900 0.149 0.000 1.200 402 G CA 0.324 45.411 45.100 -0.021 0.000 0.896 402 G HN 0.251 nan 8.290 nan 0.000 0.536 403 G N -1.089 107.733 108.800 0.037 0.000 3.253 403 G HA2 0.503 4.462 3.960 -0.001 0.000 0.175 403 G HA3 0.503 4.462 3.960 -0.001 0.000 0.175 403 G C 1.326 176.112 174.900 -0.191 0.000 1.098 403 G CA 0.643 45.643 45.100 -0.166 0.000 0.790 403 G HN 1.166 nan 8.290 nan 0.000 0.648 404 G N -0.449 108.089 108.800 -0.438 0.000 2.808 404 G HA2 -0.416 3.544 3.960 -0.001 0.000 0.225 404 G HA3 -0.416 3.544 3.960 -0.001 0.000 0.225 404 G C 1.562 176.468 174.900 0.010 0.000 1.210 404 G CA 2.026 46.970 45.100 -0.260 0.000 0.777 404 G HN 0.618 nan 8.290 nan 0.000 0.640 405 H N -0.084 118.958 119.070 -0.047 0.000 2.319 405 H HA -0.102 4.454 4.556 -0.001 0.000 0.299 405 H C 2.631 178.000 175.328 0.068 0.000 1.092 405 H CA 1.657 57.718 56.048 0.021 0.000 1.302 405 H CB -0.424 29.335 29.762 -0.004 0.000 1.373 405 H HN 0.361 nan 8.280 nan 0.000 0.497 406 C N 0.452 119.867 119.300 0.193 0.000 2.449 406 C HA -0.038 4.421 4.460 -0.001 0.000 0.283 406 C C 2.427 177.653 174.990 0.393 0.000 1.453 406 C CA 0.513 59.649 59.018 0.197 0.000 1.779 406 C CB -1.006 26.762 27.740 0.047 0.000 1.779 406 C HN 0.512 nan 8.230 nan 0.000 0.546 407 M N -0.140 119.644 119.600 0.306 0.000 2.356 407 M HA 0.093 4.572 4.480 -0.001 0.000 0.262 407 M C 0.326 176.765 176.300 0.233 0.000 1.097 407 M CA 0.281 55.764 55.300 0.305 0.000 0.991 407 M CB 0.136 32.865 32.600 0.216 0.000 1.450 407 M HN 0.434 nan 8.290 nan 0.000 0.495 408 T N -2.766 111.877 114.554 0.149 0.000 2.886 408 T HA 0.367 4.717 4.350 -0.001 0.000 0.292 408 T C -0.919 173.794 174.700 0.022 0.000 1.012 408 T CA -0.859 61.292 62.100 0.084 0.000 0.982 408 T CB 2.163 71.067 68.868 0.060 0.000 1.018 408 T HN 0.162 nan 8.240 nan 0.000 0.451 409 C N 4.972 124.304 119.300 0.052 0.000 2.357 409 C HA 0.542 5.002 4.460 -0.001 0.000 0.300 409 C C -2.719 172.297 174.990 0.044 0.000 1.074 409 C CA -2.030 57.040 59.018 0.087 0.000 1.566 409 C CB -1.102 26.738 27.740 0.166 0.000 1.791 409 C HN 0.729 nan 8.230 nan 0.000 0.415 410 P HA 0.125 nan 4.420 nan 0.000 0.262 410 P C 0.505 177.692 177.300 -0.188 0.000 1.199 410 P CA 0.714 63.764 63.100 -0.084 0.000 0.763 410 P CB 0.381 32.038 31.700 -0.071 0.000 0.790 411 I N 2.411 122.759 120.570 -0.369 0.000 3.081 411 I HA 0.030 4.200 4.170 -0.001 0.000 0.274 411 I C 0.269 176.040 176.117 -0.577 0.000 1.178 411 I CA 0.651 61.457 61.300 -0.824 0.000 1.460 411 I CB 0.469 37.982 38.000 -0.811 0.000 1.137 411 I HN 0.047 nan 8.210 nan 0.000 0.443 412 V N 2.160 121.878 119.914 -0.325 0.000 2.532 412 V HA 0.424 4.543 4.120 -0.001 0.000 0.294 412 V C -0.609 175.401 176.094 -0.141 0.000 1.036 412 V CA -0.625 61.549 62.300 -0.209 0.000 0.876 412 V CB 2.019 33.740 31.823 -0.171 0.000 1.012 412 V HN 0.192 nan 8.190 nan 0.000 0.432 413 R N 2.321 122.751 120.500 -0.115 0.000 2.673 413 R HA 0.574 4.913 4.340 -0.001 0.000 0.281 413 R C -1.466 174.822 176.300 -0.019 0.000 0.991 413 R CA -0.624 55.427 56.100 -0.081 0.000 0.896 413 R CB 2.272 32.522 30.300 -0.084 0.000 1.201 413 R HN 0.640 nan 8.270 nan 0.000 0.457 414 D N 3.655 124.038 120.400 -0.029 0.000 2.329 414 D HA 0.304 4.944 4.640 -0.001 0.000 0.246 414 D C -2.295 174.016 176.300 0.018 0.000 1.111 414 D CA -1.391 52.599 54.000 -0.017 0.000 0.941 414 D CB 1.050 41.727 40.800 -0.207 0.000 1.169 414 D HN 0.262 nan 8.370 nan 0.000 0.441 415 P HA 0.197 nan 4.420 nan 0.000 0.274 415 P C -0.265 177.043 177.300 0.013 0.000 1.237 415 P CA -0.455 62.694 63.100 0.082 0.000 0.793 415 P CB 0.764 32.501 31.700 0.062 0.000 0.977 416 I N 0.723 121.327 120.570 0.056 0.000 4.011 416 I HA 0.264 4.434 4.170 -0.001 0.000 0.258 416 I C 0.494 176.686 176.117 0.125 0.000 1.393 416 I CA -0.004 61.341 61.300 0.076 0.000 1.045 416 I CB -0.066 37.955 38.000 0.035 0.000 1.523 416 I HN 0.478 nan 8.210 nan 0.000 0.613 417 D N -0.155 120.313 120.400 0.113 0.000 3.068 417 D HA -0.269 4.371 4.640 -0.001 0.000 0.218 417 D C -0.773 175.609 176.300 0.136 0.000 1.145 417 D CA 0.707 54.764 54.000 0.096 0.000 0.896 417 D CB -1.092 39.751 40.800 0.072 0.000 1.105 417 D HN 0.330 nan 8.370 nan 0.000 0.423 418 Y N 0.000 120.305 120.300 0.009 0.000 2.660 418 Y HA 0.000 4.550 4.550 -0.001 0.000 0.201 418 Y CA 0.000 58.105 58.100 0.008 0.000 1.940 418 Y CB 0.000 38.467 38.460 0.011 0.000 1.050 418 Y HN 0.000 nan 8.280 nan 0.000 0.758