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 2bgj_1_A DATA FIRST_RESID 13 DATA SEQUENCE KVLPDAQTVT SVRHWTDTLF SFRVTRPQTL RFRSGEFVMI GLLDDNGKPI DATA SEQUENCE MRAYSIASPA WDEELEFYSI KVPDGPLTSR LQHIKVGEQI ILRPKPVGTL DATA SEQUENCE VIDALLPGKR LWFLATGTGI APFASLMREP EAYEKFDEVI MMHACRTVAE DATA SEQUENCE LEYGRQLVEA LQEDPLIGEL VEGKLKYYPT TTREEFHHMG RITDNLASGK DATA SEQUENCE VFEDLGIAPM NPETDRAMVC GSLAFNVDVM KVLESYGLRE GANSEPREFV DATA SEQUENCE VEKAFVGEGI 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 13 K HA 0.000 nan 4.320 nan 0.000 0.191 13 K C 0.000 176.594 176.600 -0.011 0.000 0.988 13 K CA 0.000 56.281 56.287 -0.010 0.000 0.838 13 K CB 0.000 32.494 32.500 -0.010 0.000 1.064 14 V N 2.969 122.875 119.914 -0.013 0.000 2.416 14 V HA -0.015 4.104 4.120 -0.003 0.000 0.260 14 V C 0.682 176.771 176.094 -0.008 0.000 1.018 14 V CA 0.585 62.877 62.300 -0.014 0.000 1.120 14 V CB -1.001 30.810 31.823 -0.019 0.000 1.081 14 V HN 0.613 nan 8.190 nan 0.000 0.474 15 L N 3.750 124.970 121.223 -0.006 0.000 2.806 15 L HA 0.537 4.875 4.340 -0.003 0.000 0.242 15 L C -1.725 175.145 176.870 -0.000 0.000 1.068 15 L CA -0.065 54.774 54.840 -0.002 0.000 0.923 15 L CB -0.869 41.189 42.059 -0.001 0.000 1.364 15 L HN 0.398 nan 8.230 nan 0.000 0.511 16 P HA 0.181 nan 4.420 nan 0.000 0.282 16 P C -0.817 176.483 177.300 0.000 0.000 1.274 16 P CA 0.333 63.433 63.100 0.000 0.000 0.770 16 P CB 0.726 32.425 31.700 -0.001 0.000 0.867 17 D N 0.143 120.546 120.400 0.004 0.000 2.701 17 D HA -0.186 4.452 4.640 -0.003 0.000 0.235 17 D C 0.255 176.559 176.300 0.007 0.000 1.155 17 D CA 1.115 55.118 54.000 0.006 0.000 0.649 17 D CB -1.262 39.540 40.800 0.004 0.000 1.050 17 D HN 0.592 nan 8.370 nan 0.000 0.425 18 A N 0.439 123.264 122.820 0.007 0.000 2.450 18 A HA 0.341 4.660 4.320 -0.003 0.000 0.255 18 A C 0.721 178.317 177.584 0.020 0.000 1.096 18 A CA 0.081 52.124 52.037 0.009 0.000 0.778 18 A CB 0.872 19.876 19.000 0.006 0.000 1.031 18 A HN 0.095 nan 8.150 nan 0.000 0.494 19 Q N 0.405 120.222 119.800 0.028 0.000 2.496 19 Q HA 0.605 4.943 4.340 -0.003 0.000 0.286 19 Q C -0.926 175.104 176.000 0.051 0.000 1.103 19 Q CA -0.473 55.358 55.803 0.046 0.000 0.813 19 Q CB 1.916 30.695 28.738 0.068 0.000 1.444 19 Q HN 0.667 nan 8.270 nan 0.000 0.443 20 T N 0.242 114.834 114.554 0.063 0.000 2.807 20 T HA 0.388 4.736 4.350 -0.003 0.000 0.279 20 T C -0.132 174.623 174.700 0.091 0.000 0.993 20 T CA -0.508 61.629 62.100 0.061 0.000 0.970 20 T CB 1.311 70.207 68.868 0.046 0.000 0.950 20 T HN 0.229 nan 8.240 nan 0.000 0.441 21 V N 4.304 124.274 119.914 0.092 0.000 2.493 21 V HA 0.101 4.220 4.120 -0.003 0.000 0.292 21 V C 1.718 177.878 176.094 0.110 0.000 1.016 21 V CA 0.679 63.058 62.300 0.132 0.000 1.097 21 V CB 0.518 32.395 31.823 0.090 0.000 0.947 21 V HN 1.192 nan 8.190 nan 0.000 0.479 22 T N -0.158 114.473 114.554 0.129 0.000 2.990 22 T HA 0.233 4.581 4.350 -0.003 0.000 0.249 22 T C 0.538 175.299 174.700 0.102 0.000 1.039 22 T CA 0.441 62.599 62.100 0.097 0.000 1.036 22 T CB 0.339 69.257 68.868 0.083 0.000 0.994 22 T HN 0.832 nan 8.240 nan 0.000 0.489 23 S N -0.300 115.482 115.700 0.137 0.000 2.567 23 S HA 0.698 5.167 4.470 -0.003 0.000 0.270 23 S C -1.697 173.018 174.600 0.191 0.000 1.152 23 S CA -0.757 57.523 58.200 0.135 0.000 0.835 23 S CB 1.994 65.263 63.200 0.115 0.000 1.115 23 S HN 0.241 nan 8.310 nan 0.000 0.459 24 V N 1.162 121.174 119.914 0.162 0.000 2.888 24 V HA 0.901 5.020 4.120 -0.003 0.000 0.309 24 V C -0.805 175.359 176.094 0.117 0.000 1.114 24 V CA -0.670 61.745 62.300 0.191 0.000 0.940 24 V CB 2.223 34.139 31.823 0.155 0.000 1.021 24 V HN 1.112 nan 8.190 nan 0.000 0.426 25 R N 1.941 122.483 120.500 0.070 0.000 2.510 25 R HA 0.465 4.804 4.340 -0.003 0.000 0.287 25 R C -1.261 174.843 176.300 -0.326 0.000 1.084 25 R CA -0.312 55.707 56.100 -0.135 0.000 0.934 25 R CB 0.929 31.127 30.300 -0.169 0.000 1.201 25 R HN 0.876 nan 8.270 nan 0.000 0.431 26 H N 2.971 121.870 119.070 -0.284 0.000 2.467 26 H HA 0.183 4.738 4.556 -0.003 0.000 0.331 26 H C -0.145 174.962 175.328 -0.368 0.000 1.120 26 H CA 0.053 56.005 56.048 -0.159 0.000 1.270 26 H CB 1.325 31.051 29.762 -0.061 0.000 1.466 26 H HN 0.678 nan 8.280 nan 0.000 0.504 27 W N 0.642 122.107 121.300 0.274 0.000 3.033 27 W HA 0.004 4.662 4.660 -0.003 0.000 0.250 27 W C 0.741 177.368 176.519 0.181 0.000 1.105 27 W CA 0.399 57.881 57.345 0.228 0.000 1.655 27 W CB 0.578 30.198 29.460 0.266 0.000 1.001 27 W HN 0.522 nan 8.180 nan 0.000 0.653 28 T N -2.497 112.285 114.554 0.381 0.000 2.778 28 T HA 0.182 4.531 4.350 -0.003 0.000 0.293 28 T C 0.069 174.885 174.700 0.192 0.000 1.144 28 T CA -0.122 62.118 62.100 0.233 0.000 1.010 28 T CB 1.532 70.514 68.868 0.189 0.000 1.325 28 T HN -0.007 nan 8.240 nan 0.000 0.515 29 D N -0.104 120.367 120.400 0.120 0.000 2.371 29 D HA 0.023 4.662 4.640 -0.003 0.000 0.234 29 D C 1.359 177.705 176.300 0.076 0.000 1.049 29 D CA 0.898 54.949 54.000 0.085 0.000 0.907 29 D CB -0.520 40.306 40.800 0.044 0.000 0.891 29 D HN 0.771 nan 8.370 nan 0.000 0.531 30 T N -3.412 111.199 114.554 0.096 0.000 3.087 30 T HA 0.336 4.684 4.350 -0.003 0.000 0.283 30 T C 0.260 175.012 174.700 0.087 0.000 0.956 30 T CA -0.543 61.596 62.100 0.065 0.000 0.894 30 T CB -0.057 68.817 68.868 0.010 0.000 1.160 30 T HN 0.081 nan 8.240 nan 0.000 0.532 31 L N 2.210 123.539 121.223 0.175 0.000 2.464 31 L HA 0.806 5.144 4.340 -0.003 0.000 0.266 31 L C -1.399 175.705 176.870 0.391 0.000 0.965 31 L CA -1.355 53.575 54.840 0.150 0.000 0.833 31 L CB 2.218 44.342 42.059 0.110 0.000 1.296 31 L HN 0.369 nan 8.230 nan 0.000 0.405 32 F N 0.613 120.600 119.950 0.062 0.000 2.645 32 F HA 0.860 5.385 4.527 -0.003 0.000 0.310 32 F C -0.654 175.290 175.800 0.239 0.000 1.102 32 F CA -0.966 57.089 58.000 0.091 0.000 0.952 32 F CB 1.531 40.284 39.000 -0.412 0.000 1.326 32 F HN 0.361 nan 8.300 nan 0.000 0.456 33 S N 1.520 117.420 115.700 0.333 0.000 2.638 33 S HA 0.955 5.423 4.470 -0.003 0.000 0.302 33 S C -1.097 173.726 174.600 0.372 0.000 1.096 33 S CA -0.589 57.750 58.200 0.232 0.000 0.953 33 S CB 2.180 65.624 63.200 0.406 0.000 1.107 33 S HN 1.341 nan 8.310 nan 0.000 0.503 34 F N -1.690 118.313 119.950 0.089 0.000 2.741 34 F HA 0.834 5.359 4.527 -0.002 0.000 0.313 34 F C -1.058 174.818 175.800 0.128 0.000 1.153 34 F CA -1.397 56.683 58.000 0.133 0.000 0.931 34 F CB 1.252 40.350 39.000 0.163 0.000 1.335 34 F HN 0.651 nan 8.300 nan 0.000 0.460 35 R N 1.028 121.670 120.500 0.237 0.000 2.771 35 R HA 0.850 5.188 4.340 -0.003 0.000 0.274 35 R C -1.546 174.885 176.300 0.218 0.000 0.987 35 R CA -1.182 54.974 56.100 0.093 0.000 0.908 35 R CB 2.781 33.114 30.300 0.055 0.000 1.213 35 R HN 0.862 nan 8.270 nan 0.000 0.468 36 V N -2.289 117.719 119.914 0.158 0.000 3.114 36 V HA 0.600 4.718 4.120 -0.003 0.000 0.308 36 V C 0.052 176.205 176.094 0.098 0.000 1.168 36 V CA -1.006 61.398 62.300 0.174 0.000 1.015 36 V CB 1.869 33.843 31.823 0.252 0.000 1.050 36 V HN 0.918 nan 8.190 nan 0.000 0.433 37 T N 0.541 115.146 114.554 0.085 0.000 2.946 37 T HA 0.229 4.577 4.350 -0.003 0.000 0.311 37 T C 0.151 174.884 174.700 0.055 0.000 1.063 37 T CA -0.168 61.969 62.100 0.060 0.000 1.139 37 T CB 0.324 69.225 68.868 0.055 0.000 0.994 37 T HN 1.018 nan 8.240 nan 0.000 0.547 38 R N 2.883 123.408 120.500 0.041 0.000 2.308 38 R HA 0.305 4.643 4.340 -0.003 0.000 0.305 38 R C -2.500 173.825 176.300 0.041 0.000 1.053 38 R CA -2.135 53.987 56.100 0.037 0.000 0.957 38 R CB 0.318 30.642 30.300 0.041 0.000 1.022 38 R HN 0.484 nan 8.270 nan 0.000 0.461 39 P HA -0.067 nan 4.420 nan 0.000 0.264 39 P C 0.142 177.467 177.300 0.042 0.000 1.183 39 P CA -0.010 63.111 63.100 0.035 0.000 0.763 39 P CB 0.677 32.395 31.700 0.029 0.000 0.807 40 Q N 2.113 121.936 119.800 0.038 0.000 2.112 40 Q HA -0.151 4.188 4.340 -0.003 0.000 0.206 40 Q C 1.231 177.257 176.000 0.042 0.000 0.987 40 Q CA 2.557 58.383 55.803 0.039 0.000 0.858 40 Q CB -1.920 26.837 28.738 0.032 0.000 0.905 40 Q HN 0.598 nan 8.270 nan 0.000 0.420 41 T N -1.755 112.823 114.554 0.040 0.000 3.069 41 T HA 0.234 4.582 4.350 -0.003 0.000 0.252 41 T C 0.867 175.599 174.700 0.052 0.000 1.053 41 T CA -0.563 61.562 62.100 0.041 0.000 0.964 41 T CB 0.067 68.954 68.868 0.032 0.000 1.005 41 T HN 0.141 nan 8.240 nan 0.000 0.532 42 L N 3.995 125.254 121.223 0.060 0.000 2.584 42 L HA 0.351 4.689 4.340 -0.003 0.000 0.272 42 L C -0.270 176.681 176.870 0.136 0.000 1.195 42 L CA 0.467 55.356 54.840 0.081 0.000 0.920 42 L CB -0.025 42.071 42.059 0.061 0.000 1.173 42 L HN 0.476 nan 8.230 nan 0.000 0.489 43 R N 5.081 125.672 120.500 0.153 0.000 2.628 43 R HA 0.787 5.126 4.340 -0.003 0.000 0.288 43 R C -1.131 175.332 176.300 0.270 0.000 0.980 43 R CA -0.762 55.446 56.100 0.181 0.000 0.891 43 R CB 1.348 31.699 30.300 0.084 0.000 1.188 43 R HN 0.442 nan 8.270 nan 0.000 0.450 44 F N -1.592 118.347 119.950 -0.017 0.000 2.715 44 F HA 0.695 5.220 4.527 -0.002 0.000 0.318 44 F C -0.975 174.813 175.800 -0.019 0.000 1.141 44 F CA -1.644 56.340 58.000 -0.028 0.000 0.950 44 F CB 1.582 40.555 39.000 -0.044 0.000 1.374 44 F HN 0.425 nan 8.300 nan 0.000 0.477 45 R N 0.786 121.276 120.500 -0.016 0.000 2.460 45 R HA 0.556 4.895 4.340 -0.003 0.000 0.303 45 R C -0.717 175.544 176.300 -0.065 0.000 0.968 45 R CA -1.048 54.976 56.100 -0.127 0.000 0.889 45 R CB 1.750 32.043 30.300 -0.012 0.000 1.123 45 R HN 0.748 nan 8.270 nan 0.000 0.455 46 S N 1.192 116.790 115.700 -0.171 0.000 2.575 46 S HA 0.195 4.664 4.470 -0.003 0.000 0.295 46 S C 1.202 175.824 174.600 0.038 0.000 1.267 46 S CA 1.004 59.173 58.200 -0.051 0.000 1.074 46 S CB 0.782 63.943 63.200 -0.065 0.000 0.829 46 S HN 0.980 nan 8.310 nan 0.000 0.497 47 G N 2.987 111.826 108.800 0.064 0.000 2.428 47 G HA2 -0.152 3.807 3.960 -0.003 0.000 0.199 47 G HA3 -0.152 3.807 3.960 -0.003 0.000 0.199 47 G C -0.190 174.745 174.900 0.059 0.000 1.005 47 G CA -0.517 44.584 45.100 0.002 0.000 0.671 47 G HN 0.609 nan 8.290 nan 0.000 0.485 48 E N 0.236 120.516 120.200 0.132 0.000 2.392 48 E HA 0.549 4.897 4.350 -0.003 0.000 0.256 48 E C 0.116 176.773 176.600 0.096 0.000 1.145 48 E CA -0.118 56.331 56.400 0.082 0.000 0.929 48 E CB 0.561 30.301 29.700 0.066 0.000 0.998 48 E HN 0.534 nan 8.360 nan 0.000 0.442 49 F N -0.716 119.239 119.950 0.009 0.000 2.594 49 F HA 0.705 5.230 4.527 -0.003 0.000 0.335 49 F C -0.478 175.330 175.800 0.012 0.000 1.058 49 F CA -1.075 56.931 58.000 0.011 0.000 0.981 49 F CB 0.634 39.641 39.000 0.011 0.000 1.289 49 F HN 0.205 nan 8.300 nan 0.000 0.490 50 V N -0.868 119.231 119.914 0.308 0.000 3.156 50 V HA 0.595 4.714 4.120 -0.003 0.000 0.310 50 V C -0.882 175.362 176.094 0.249 0.000 1.234 50 V CA -1.357 61.041 62.300 0.162 0.000 1.065 50 V CB 2.046 33.907 31.823 0.063 0.000 1.088 50 V HN 0.910 nan 8.190 nan 0.000 0.451 51 M N 2.863 122.545 119.600 0.136 0.000 2.238 51 M HA 0.659 5.137 4.480 -0.003 0.000 0.350 51 M C -0.456 175.845 176.300 0.003 0.000 1.138 51 M CA -0.109 55.252 55.300 0.101 0.000 1.040 51 M CB 0.940 33.590 32.600 0.084 0.000 1.639 51 M HN 0.900 nan 8.290 nan 0.000 0.451 52 I N -0.695 119.842 120.570 -0.054 0.000 3.170 52 I HA 1.117 5.285 4.170 -0.003 0.000 0.312 52 I C 0.067 176.121 176.117 -0.106 0.000 1.085 52 I CA -0.675 60.524 61.300 -0.169 0.000 0.999 52 I CB 2.574 40.297 38.000 -0.461 0.000 1.233 52 I HN 0.691 nan 8.210 nan 0.000 0.467 53 G N 1.237 109.965 108.800 -0.120 0.000 2.325 53 G HA2 0.523 4.482 3.960 -0.003 0.000 0.295 53 G HA3 0.523 4.482 3.960 -0.003 0.000 0.295 53 G C -1.969 172.886 174.900 -0.074 0.000 1.274 53 G CA -0.848 44.205 45.100 -0.079 0.000 0.857 53 G HN 0.719 nan 8.290 nan 0.000 0.499 54 L N -0.617 120.576 121.223 -0.051 0.000 2.568 54 L HA 0.563 4.901 4.340 -0.003 0.000 0.257 54 L C -0.442 176.411 176.870 -0.029 0.000 1.024 54 L CA -0.953 53.859 54.840 -0.046 0.000 0.854 54 L CB 2.263 44.289 42.059 -0.055 0.000 1.460 54 L HN 0.435 nan 8.230 nan 0.000 0.409 55 L N 1.269 122.477 121.223 -0.025 0.000 2.371 55 L HA 0.222 4.561 4.340 -0.003 0.000 0.272 55 L C -0.232 176.628 176.870 -0.016 0.000 1.124 55 L CA -0.491 54.338 54.840 -0.017 0.000 0.816 55 L CB 1.045 43.095 42.059 -0.015 0.000 1.129 55 L HN 0.669 nan 8.230 nan 0.000 0.448 56 D N 0.640 121.033 120.400 -0.012 0.000 2.425 56 D HA -0.013 4.626 4.640 -0.003 0.000 0.274 56 D C 0.517 176.811 176.300 -0.010 0.000 1.242 56 D CA -0.376 53.618 54.000 -0.010 0.000 1.060 56 D CB 0.491 41.286 40.800 -0.007 0.000 1.112 56 D HN 0.365 nan 8.370 nan 0.000 0.561 57 D N -1.209 119.185 120.400 -0.010 0.000 2.144 57 D HA -0.116 4.522 4.640 -0.003 0.000 0.200 57 D C 0.945 177.240 176.300 -0.009 0.000 0.978 57 D CA 1.153 55.147 54.000 -0.010 0.000 0.833 57 D CB -0.422 40.372 40.800 -0.010 0.000 0.961 57 D HN 0.441 nan 8.370 nan 0.000 0.470 58 N N -0.452 118.243 118.700 -0.008 0.000 2.398 58 N HA 0.219 4.957 4.740 -0.003 0.000 0.188 58 N C 1.220 176.726 175.510 -0.006 0.000 1.122 58 N CA 0.681 53.727 53.050 -0.006 0.000 0.866 58 N CB 0.735 39.219 38.487 -0.005 0.000 0.970 58 N HN 0.147 nan 8.380 nan 0.000 0.462 59 G N -0.117 108.678 108.800 -0.007 0.000 2.157 59 G HA2 -0.318 3.640 3.960 -0.003 0.000 0.248 59 G HA3 -0.318 3.640 3.960 -0.003 0.000 0.248 59 G C -0.102 174.795 174.900 -0.006 0.000 0.979 59 G CA -0.101 44.995 45.100 -0.007 0.000 0.650 59 G HN 0.245 nan 8.290 nan 0.000 0.529 60 K N 1.319 121.716 120.400 -0.005 0.000 2.249 60 K HA 0.532 4.850 4.320 -0.003 0.000 0.280 60 K C -2.213 174.384 176.600 -0.005 0.000 1.033 60 K CA -1.853 54.431 56.287 -0.004 0.000 0.946 60 K CB 0.873 33.371 32.500 -0.002 0.000 1.005 60 K HN 0.083 nan 8.250 nan 0.000 0.469 61 P HA 0.111 nan 4.420 nan 0.000 0.271 61 P C -0.653 176.646 177.300 -0.003 0.000 1.216 61 P CA 0.075 63.172 63.100 -0.005 0.000 0.776 61 P CB 0.470 32.168 31.700 -0.002 0.000 0.881 62 I N 3.854 124.421 120.570 -0.005 0.000 2.371 62 I HA 0.289 4.457 4.170 -0.003 0.000 0.282 62 I C 0.074 176.193 176.117 0.004 0.000 1.031 62 I CA -0.414 60.886 61.300 0.000 0.000 1.180 62 I CB 0.524 38.523 38.000 -0.002 0.000 1.336 62 I HN 0.089 nan 8.210 nan 0.000 0.467 63 M N 6.080 125.688 119.600 0.013 0.000 2.363 63 M HA 0.593 5.071 4.480 -0.003 0.000 0.343 63 M C -0.310 176.015 176.300 0.043 0.000 1.165 63 M CA -0.504 54.809 55.300 0.023 0.000 1.046 63 M CB 1.700 34.315 32.600 0.024 0.000 1.648 63 M HN 0.404 nan 8.290 nan 0.000 0.452 64 R N 0.763 121.308 120.500 0.075 0.000 2.668 64 R HA 0.702 5.040 4.340 -0.003 0.000 0.272 64 R C -1.111 175.280 176.300 0.152 0.000 1.019 64 R CA -0.802 55.360 56.100 0.104 0.000 0.894 64 R CB 1.933 32.337 30.300 0.174 0.000 1.228 64 R HN 0.846 nan 8.270 nan 0.000 0.460 65 A N 2.371 125.217 122.820 0.043 0.000 2.409 65 A HA 0.527 4.846 4.320 -0.003 0.000 0.262 65 A C -1.129 176.443 177.584 -0.020 0.000 1.113 65 A CA 0.269 52.320 52.037 0.023 0.000 0.790 65 A CB 0.096 18.934 19.000 -0.271 0.000 1.046 65 A HN 0.545 nan 8.150 nan 0.000 0.496 66 Y N 0.871 121.178 120.300 0.013 0.000 2.421 66 Y HA 0.329 4.878 4.550 -0.003 0.000 0.339 66 Y C 0.497 176.520 175.900 0.205 0.000 0.996 66 Y CA -0.297 57.825 58.100 0.036 0.000 1.046 66 Y CB 2.244 40.652 38.460 -0.087 0.000 1.226 66 Y HN 0.692 nan 8.280 nan 0.000 0.445 67 S N 3.955 119.790 115.700 0.226 0.000 2.562 67 S HA 0.323 4.791 4.470 -0.003 0.000 0.281 67 S C -0.027 174.683 174.600 0.184 0.000 1.333 67 S CA -0.401 57.908 58.200 0.183 0.000 1.052 67 S CB 0.148 63.352 63.200 0.006 0.000 0.884 67 S HN 0.418 nan 8.310 nan 0.000 0.506 68 I N 2.346 122.922 120.570 0.009 0.000 2.396 68 I HA 0.163 4.332 4.170 -0.003 0.000 0.289 68 I C 1.170 177.150 176.117 -0.229 0.000 1.056 68 I CA -0.323 60.791 61.300 -0.309 0.000 1.365 68 I CB 0.907 38.585 38.000 -0.535 0.000 1.407 68 I HN 0.817 nan 8.210 nan 0.000 0.509 69 A N 4.597 127.219 122.820 -0.330 0.000 2.169 69 A HA 0.046 4.365 4.320 -0.003 0.000 0.212 69 A C 1.049 178.527 177.584 -0.178 0.000 1.153 69 A CA 0.277 52.204 52.037 -0.183 0.000 0.756 69 A CB -0.249 18.684 19.000 -0.112 0.000 0.813 69 A HN 0.719 nan 8.150 nan 0.000 0.471 70 S N 0.552 116.106 115.700 -0.244 0.000 2.617 70 S HA 0.612 5.080 4.470 -0.003 0.000 0.283 70 S C -2.799 171.696 174.600 -0.175 0.000 1.189 70 S CA -1.754 56.301 58.200 -0.241 0.000 1.036 70 S CB 1.558 64.581 63.200 -0.295 0.000 1.014 70 S HN 0.187 nan 8.310 nan 0.000 0.522 71 P HA 0.238 nan 4.420 nan 0.000 0.274 71 P C 0.663 177.633 177.300 -0.551 0.000 1.246 71 P CA -0.387 62.470 63.100 -0.405 0.000 0.795 71 P CB 0.596 31.996 31.700 -0.499 0.000 1.006 72 A N 1.896 124.345 122.820 -0.618 0.000 2.024 72 A HA -0.158 4.161 4.320 -0.003 0.000 0.220 72 A C 1.944 179.302 177.584 -0.376 0.000 1.164 72 A CA 1.483 52.989 52.037 -0.884 0.000 0.643 72 A CB -1.583 16.968 19.000 -0.749 0.000 0.806 72 A HN 0.827 nan 8.150 nan 0.000 0.451 73 W N -0.452 120.761 121.300 -0.145 0.000 2.658 73 W HA 0.140 4.799 4.660 -0.001 0.000 0.263 73 W C -0.230 176.282 176.519 -0.013 0.000 1.274 73 W CA 0.173 57.480 57.345 -0.063 0.000 1.343 73 W CB -0.735 28.699 29.460 -0.043 0.000 1.106 73 W HN 0.187 nan 8.180 nan 0.000 0.615 74 D N 2.588 122.645 120.400 -0.572 0.000 2.458 74 D HA -0.046 4.592 4.640 -0.003 0.000 0.243 74 D C 0.947 177.203 176.300 -0.074 0.000 1.146 74 D CA 0.528 54.257 54.000 -0.451 0.000 0.877 74 D CB 1.277 41.653 40.800 -0.707 0.000 1.176 74 D HN 0.150 nan 8.370 nan 0.000 0.461 75 E N 1.951 122.175 120.200 0.040 0.000 2.274 75 E HA -0.063 4.286 4.350 -0.003 0.000 0.194 75 E C 0.041 176.658 176.600 0.028 0.000 0.996 75 E CA 0.653 57.091 56.400 0.063 0.000 0.840 75 E CB 0.405 30.160 29.700 0.092 0.000 0.772 75 E HN 0.555 nan 8.360 nan 0.000 0.491 76 E N 0.120 120.314 120.200 -0.010 0.000 2.249 76 E HA 0.434 4.782 4.350 -0.003 0.000 0.263 76 E C -0.760 175.781 176.600 -0.097 0.000 0.950 76 E CA -0.592 55.794 56.400 -0.025 0.000 0.827 76 E CB 1.863 31.560 29.700 -0.005 0.000 1.220 76 E HN -0.046 nan 8.360 nan 0.000 0.411 77 L N 1.479 122.624 121.223 -0.130 0.000 2.307 77 L HA 0.402 4.740 4.340 -0.003 0.000 0.284 77 L C -0.081 176.504 176.870 -0.476 0.000 1.023 77 L CA -0.385 54.261 54.840 -0.322 0.000 0.810 77 L CB 1.311 43.184 42.059 -0.310 0.000 1.231 77 L HN 0.515 nan 8.230 nan 0.000 0.423 78 E N 2.388 122.191 120.200 -0.662 0.000 2.191 78 E HA 0.607 4.956 4.350 -0.003 0.000 0.274 78 E C -1.695 174.281 176.600 -1.040 0.000 0.948 78 E CA -0.597 55.443 56.400 -0.601 0.000 0.802 78 E CB 1.429 30.955 29.700 -0.290 0.000 1.137 78 E HN 0.301 nan 8.360 nan 0.000 0.397 79 F N 2.561 122.152 119.950 -0.598 0.000 2.569 79 F HA 0.316 4.842 4.527 -0.002 0.000 0.312 79 F C -1.083 174.413 175.800 -0.508 0.000 1.109 79 F CA -0.836 56.779 58.000 -0.643 0.000 0.919 79 F CB 1.398 39.722 39.000 -1.127 0.000 1.211 79 F HN 0.394 nan 8.300 nan 0.000 0.446 80 Y N 2.249 122.403 120.300 -0.243 0.000 2.328 80 Y HA 0.632 5.181 4.550 -0.002 0.000 0.333 80 Y C -0.637 175.137 175.900 -0.210 0.000 0.958 80 Y CA -0.880 56.974 58.100 -0.411 0.000 1.167 80 Y CB 1.463 39.547 38.460 -0.628 0.000 1.151 80 Y HN 0.515 nan 8.280 nan 0.000 0.470 81 S N 6.578 121.915 115.700 -0.606 0.000 2.526 81 S HA 0.566 5.035 4.470 -0.003 0.000 0.293 81 S C -0.873 173.446 174.600 -0.469 0.000 1.092 81 S CA -0.688 57.268 58.200 -0.407 0.000 0.980 81 S CB 0.729 63.739 63.200 -0.316 0.000 1.048 81 S HN 0.704 nan 8.310 nan 0.000 0.483 82 I N 3.392 123.798 120.570 -0.273 0.000 3.112 82 I HA 0.285 4.454 4.170 -0.003 0.000 0.284 82 I C -0.266 175.886 176.117 0.057 0.000 1.227 82 I CA 0.572 61.780 61.300 -0.154 0.000 1.369 82 I CB 0.434 38.315 38.000 -0.198 0.000 1.376 82 I HN 0.649 nan 8.210 nan 0.000 0.608 83 K N 5.157 125.594 120.400 0.062 0.000 2.507 83 K HA 0.465 4.783 4.320 -0.003 0.000 0.253 83 K C -1.498 175.100 176.600 -0.004 0.000 0.969 83 K CA -0.651 55.684 56.287 0.081 0.000 0.908 83 K CB 1.571 34.116 32.500 0.075 0.000 1.127 83 K HN 0.296 nan 8.250 nan 0.000 0.437 84 V N 4.865 124.768 119.914 -0.019 0.000 2.364 84 V HA 0.219 4.337 4.120 -0.003 0.000 0.272 84 V C -1.940 174.135 176.094 -0.031 0.000 1.036 84 V CA -2.119 60.155 62.300 -0.043 0.000 0.880 84 V CB 0.686 32.475 31.823 -0.057 0.000 0.991 84 V HN 0.630 nan 8.190 nan 0.000 0.460 85 P HA 0.127 nan 4.420 nan 0.000 0.267 85 P C -0.047 177.243 177.300 -0.017 0.000 1.209 85 P CA 0.417 63.506 63.100 -0.018 0.000 0.763 85 P CB 0.474 32.165 31.700 -0.016 0.000 0.816 86 D N 0.312 120.706 120.400 -0.010 0.000 3.079 86 D HA -0.127 4.512 4.640 -0.003 0.000 0.214 86 D C 0.737 177.030 176.300 -0.012 0.000 1.145 86 D CA 1.523 55.518 54.000 -0.008 0.000 0.958 86 D CB -1.612 39.183 40.800 -0.009 0.000 1.117 86 D HN 0.622 nan 8.370 nan 0.000 0.416 87 G N 0.867 109.658 108.800 -0.016 0.000 2.354 87 G HA2 0.346 4.304 3.960 -0.003 0.000 0.266 87 G HA3 0.346 4.304 3.960 -0.003 0.000 0.266 87 G C -1.267 173.630 174.900 -0.005 0.000 1.242 87 G CA -0.830 44.261 45.100 -0.014 0.000 0.923 87 G HN -0.054 nan 8.290 nan 0.000 0.476 88 P HA -0.195 nan 4.420 nan 0.000 0.216 88 P C 1.959 179.261 177.300 0.002 0.000 1.157 88 P CA 0.578 63.678 63.100 0.000 0.000 0.880 88 P CB 0.262 31.963 31.700 0.001 0.000 0.791 89 L N -0.896 120.335 121.223 0.013 0.000 2.034 89 L HA -0.050 4.289 4.340 -0.003 0.000 0.203 89 L C 2.176 179.054 176.870 0.014 0.000 1.074 89 L CA 2.591 57.442 54.840 0.017 0.000 0.748 89 L CB -1.726 40.363 42.059 0.050 0.000 0.905 89 L HN 0.023 nan 8.230 nan 0.000 0.439 90 T N -3.312 111.263 114.554 0.036 0.000 3.055 90 T HA -0.066 4.282 4.350 -0.003 0.000 0.265 90 T C 1.968 176.647 174.700 -0.036 0.000 1.111 90 T CA 0.860 62.991 62.100 0.051 0.000 1.118 90 T CB -0.828 68.109 68.868 0.116 0.000 0.909 90 T HN 0.503 nan 8.240 nan 0.000 0.501 91 S N 1.935 117.616 115.700 -0.032 0.000 2.399 91 S HA -0.096 4.373 4.470 -0.003 0.000 0.231 91 S C 2.155 176.731 174.600 -0.040 0.000 1.022 91 S CA 0.494 58.669 58.200 -0.042 0.000 0.983 91 S CB -0.391 62.807 63.200 -0.003 0.000 0.803 91 S HN 0.610 nan 8.310 nan 0.000 0.480 92 R N -0.085 120.397 120.500 -0.031 0.000 2.105 92 R HA 0.358 4.697 4.340 -0.003 0.000 0.214 92 R C 2.304 178.549 176.300 -0.092 0.000 1.091 92 R CA 0.696 56.791 56.100 -0.008 0.000 1.007 92 R CB -0.574 29.718 30.300 -0.013 0.000 0.912 92 R HN 0.334 nan 8.270 nan 0.000 0.450 93 L N 2.321 123.475 121.223 -0.116 0.000 2.201 93 L HA -0.172 4.167 4.340 -0.003 0.000 0.212 93 L C 2.421 179.077 176.870 -0.358 0.000 1.105 93 L CA 1.578 56.322 54.840 -0.160 0.000 0.775 93 L CB -0.292 41.730 42.059 -0.061 0.000 0.913 93 L HN 0.204 nan 8.230 nan 0.000 0.440 94 Q N -1.958 117.514 119.800 -0.546 0.000 2.291 94 Q HA -0.205 4.133 4.340 -0.003 0.000 0.206 94 Q C 0.833 176.310 176.000 -0.871 0.000 0.976 94 Q CA 1.525 56.654 55.803 -1.123 0.000 0.875 94 Q CB -0.548 27.682 28.738 -0.847 0.000 0.927 94 Q HN 0.575 nan 8.270 nan 0.000 0.450 95 H N -0.105 118.777 119.070 -0.313 0.000 2.538 95 H HA 0.259 4.813 4.556 -0.003 0.000 0.286 95 H C 0.005 175.227 175.328 -0.177 0.000 1.035 95 H CA -0.517 55.409 56.048 -0.203 0.000 1.169 95 H CB -0.104 29.570 29.762 -0.147 0.000 1.417 95 H HN 0.226 nan 8.280 nan 0.000 0.567 96 I N 1.706 122.170 120.570 -0.177 0.000 2.754 96 I HA 0.015 4.184 4.170 -0.003 0.000 0.285 96 I C -0.009 176.064 176.117 -0.074 0.000 1.166 96 I CA 0.259 61.473 61.300 -0.143 0.000 1.417 96 I CB 0.441 38.290 38.000 -0.252 0.000 1.382 96 I HN -0.111 nan 8.210 nan 0.000 0.588 97 K N 4.328 124.705 120.400 -0.039 0.000 2.395 97 K HA 0.529 4.848 4.320 -0.003 0.000 0.247 97 K C -1.306 175.300 176.600 0.012 0.000 0.973 97 K CA -0.633 55.653 56.287 -0.002 0.000 0.828 97 K CB 1.970 34.468 32.500 -0.004 0.000 1.272 97 K HN 0.292 nan 8.250 nan 0.000 0.439 98 V N 2.414 122.347 119.914 0.033 0.000 2.644 98 V HA 0.172 4.290 4.120 -0.003 0.000 0.305 98 V C 1.438 177.548 176.094 0.028 0.000 1.053 98 V CA 1.998 64.323 62.300 0.043 0.000 1.186 98 V CB 0.165 32.017 31.823 0.047 0.000 0.895 98 V HN 1.002 nan 8.190 nan 0.000 0.490 99 G N 3.418 112.237 108.800 0.031 0.000 2.232 99 G HA2 -0.177 3.781 3.960 -0.003 0.000 0.226 99 G HA3 -0.177 3.781 3.960 -0.003 0.000 0.226 99 G C 0.098 175.006 174.900 0.013 0.000 0.996 99 G CA 0.134 45.248 45.100 0.022 0.000 0.626 99 G HN 0.646 nan 8.290 nan 0.000 0.509 100 E N 0.398 120.602 120.200 0.006 0.000 2.312 100 E HA 0.591 4.939 4.350 -0.003 0.000 0.259 100 E C 0.263 176.861 176.600 -0.003 0.000 1.122 100 E CA -0.274 56.122 56.400 -0.007 0.000 0.922 100 E CB 0.628 30.313 29.700 -0.025 0.000 1.109 100 E HN 0.472 nan 8.360 nan 0.000 0.442 101 Q N 0.558 120.350 119.800 -0.013 0.000 2.359 101 Q HA 0.634 4.973 4.340 -0.003 0.000 0.275 101 Q C -0.521 175.462 176.000 -0.028 0.000 1.082 101 Q CA -0.755 55.044 55.803 -0.006 0.000 0.849 101 Q CB 2.203 30.941 28.738 -0.001 0.000 1.377 101 Q HN 0.476 nan 8.270 nan 0.000 0.452 102 I N -2.576 117.982 120.570 -0.020 0.000 2.969 102 I HA 0.565 4.734 4.170 -0.003 0.000 0.307 102 I C -0.937 175.159 176.117 -0.034 0.000 1.149 102 I CA -1.338 59.934 61.300 -0.048 0.000 1.008 102 I CB 1.626 39.586 38.000 -0.068 0.000 1.232 102 I HN 0.486 nan 8.210 nan 0.000 0.435 103 I N 3.622 124.163 120.570 -0.048 0.000 2.474 103 I HA 0.375 4.544 4.170 -0.003 0.000 0.287 103 I C -0.617 175.472 176.117 -0.047 0.000 1.048 103 I CA -0.306 60.973 61.300 -0.035 0.000 1.383 103 I CB 1.476 39.457 38.000 -0.031 0.000 1.412 103 I HN 0.429 nan 8.210 nan 0.000 0.531 104 L N 6.587 127.797 121.223 -0.023 0.000 2.441 104 L HA 0.440 4.779 4.340 -0.003 0.000 0.270 104 L C -0.471 176.397 176.870 -0.003 0.000 0.973 104 L CA -0.495 54.333 54.840 -0.020 0.000 0.842 104 L CB 1.109 43.174 42.059 0.010 0.000 1.239 104 L HN 0.534 nan 8.230 nan 0.000 0.406 105 R N 6.011 126.509 120.500 -0.002 0.000 2.248 105 R HA 0.291 4.629 4.340 -0.003 0.000 0.337 105 R C -2.145 174.155 176.300 0.001 0.000 1.085 105 R CA -1.511 54.592 56.100 0.005 0.000 0.934 105 R CB 0.876 31.184 30.300 0.013 0.000 1.034 105 R HN 0.377 nan 8.270 nan 0.000 0.465 106 P HA 0.111 nan 4.420 nan 0.000 0.220 106 P C -0.867 176.426 177.300 -0.013 0.000 1.806 106 P CA -0.017 63.077 63.100 -0.009 0.000 0.976 106 P CB 0.232 31.935 31.700 0.004 0.000 1.952 107 K N 2.390 122.774 120.400 -0.027 0.000 2.753 107 K HA 0.300 4.618 4.320 -0.003 0.000 0.185 107 K C -2.613 173.934 176.600 -0.089 0.000 1.071 107 K CA -1.506 54.758 56.287 -0.039 0.000 0.999 107 K CB 2.065 34.549 32.500 -0.027 0.000 1.244 107 K HN 0.253 nan 8.250 nan 0.000 0.594 108 P HA 0.169 nan 4.420 nan 0.000 0.276 108 P C -0.009 177.164 177.300 -0.211 0.000 1.230 108 P CA -0.288 62.722 63.100 -0.149 0.000 0.776 108 P CB 1.249 32.929 31.700 -0.034 0.000 0.888 109 V N -1.218 118.432 119.914 -0.439 0.000 3.181 109 V HA 1.003 5.122 4.120 -0.003 0.000 0.307 109 V C -0.237 175.515 176.094 -0.569 0.000 1.310 109 V CA -0.394 61.641 62.300 -0.443 0.000 1.067 109 V CB 1.299 32.856 31.823 -0.443 0.000 1.081 109 V HN 0.992 nan 8.190 nan 0.000 0.453 110 G N -0.569 108.065 108.800 -0.277 0.000 2.357 110 G HA2 0.356 4.315 3.960 -0.003 0.000 0.643 110 G HA3 0.356 4.315 3.960 -0.003 0.000 0.643 110 G C -0.134 174.800 174.900 0.057 0.000 1.358 110 G CA 0.286 45.376 45.100 -0.016 0.000 0.986 110 G HN 1.770 nan 8.290 nan 0.000 0.620 111 T N -0.039 114.588 114.554 0.123 0.000 3.085 111 T HA 0.335 4.684 4.350 -0.003 0.000 0.264 111 T C 1.104 175.880 174.700 0.127 0.000 1.019 111 T CA 0.068 62.232 62.100 0.107 0.000 0.910 111 T CB -0.452 68.479 68.868 0.104 0.000 1.059 111 T HN 0.471 nan 8.240 nan 0.000 0.542 112 L N 3.262 124.562 121.223 0.129 0.000 2.583 112 L HA 0.413 4.752 4.340 -0.003 0.000 0.239 112 L C -0.280 176.664 176.870 0.123 0.000 1.347 112 L CA -0.606 54.316 54.840 0.138 0.000 1.246 112 L CB -0.279 41.821 42.059 0.068 0.000 1.496 112 L HN 0.151 nan 8.230 nan 0.000 0.413 113 V N -2.832 117.163 119.914 0.133 0.000 2.789 113 V HA 0.406 4.524 4.120 -0.003 0.000 0.311 113 V C 1.179 177.365 176.094 0.153 0.000 1.073 113 V CA -0.814 61.559 62.300 0.122 0.000 0.921 113 V CB 2.288 34.162 31.823 0.086 0.000 1.009 113 V HN 0.278 nan 8.190 nan 0.000 0.426 114 I N 0.446 121.119 120.570 0.171 0.000 2.248 114 I HA -0.172 3.997 4.170 -0.003 0.000 0.248 114 I C 1.869 178.089 176.117 0.172 0.000 1.107 114 I CA 1.839 63.270 61.300 0.218 0.000 1.373 114 I CB -0.210 37.938 38.000 0.247 0.000 1.055 114 I HN 0.768 nan 8.210 nan 0.000 0.418 115 D N 1.157 121.626 120.400 0.116 0.000 2.309 115 D HA -0.095 4.543 4.640 -0.003 0.000 0.212 115 D C 1.848 178.197 176.300 0.082 0.000 0.968 115 D CA 1.108 55.159 54.000 0.084 0.000 0.882 115 D CB 0.027 40.861 40.800 0.057 0.000 0.918 115 D HN 0.374 nan 8.370 nan 0.000 0.503 116 A N -0.198 122.680 122.820 0.098 0.000 2.307 116 A HA 0.268 4.586 4.320 -0.003 0.000 0.218 116 A C 0.598 178.238 177.584 0.093 0.000 1.228 116 A CA -0.034 52.054 52.037 0.084 0.000 0.857 116 A CB -0.044 19.008 19.000 0.088 0.000 0.897 116 A HN 0.107 nan 8.150 nan 0.000 0.495 117 L N -0.487 120.811 121.223 0.124 0.000 2.370 117 L HA 0.448 4.787 4.340 -0.003 0.000 0.266 117 L C -0.433 176.515 176.870 0.130 0.000 1.002 117 L CA -0.897 54.028 54.840 0.141 0.000 0.818 117 L CB 2.024 44.210 42.059 0.212 0.000 1.325 117 L HN 0.088 nan 8.230 nan 0.000 0.418 118 L N 4.336 125.622 121.223 0.105 0.000 2.525 118 L HA 0.106 4.444 4.340 -0.003 0.000 0.278 118 L C -1.781 175.161 176.870 0.120 0.000 1.218 118 L CA -1.314 53.579 54.840 0.087 0.000 0.878 118 L CB 0.153 42.252 42.059 0.067 0.000 1.127 118 L HN 0.320 nan 8.230 nan 0.000 0.492 119 P HA 0.117 nan 4.420 nan 0.000 0.267 119 P C -0.184 177.130 177.300 0.024 0.000 1.200 119 P CA 0.040 63.120 63.100 -0.033 0.000 0.772 119 P CB 0.994 32.642 31.700 -0.088 0.000 0.855 120 G N 1.361 110.158 108.800 -0.006 0.000 2.650 120 G HA2 0.412 4.370 3.960 -0.003 0.000 0.310 120 G HA3 0.412 4.370 3.960 -0.003 0.000 0.310 120 G C -0.099 174.857 174.900 0.092 0.000 1.270 120 G CA -0.355 44.819 45.100 0.124 0.000 0.810 120 G HN 0.485 nan 8.290 nan 0.000 0.493 121 K N -1.307 119.213 120.400 0.200 0.000 2.391 121 K HA 0.451 4.770 4.320 -0.003 0.000 0.197 121 K C 0.783 177.531 176.600 0.246 0.000 1.087 121 K CA 0.028 56.413 56.287 0.165 0.000 1.012 121 K CB 0.777 33.318 32.500 0.068 0.000 0.925 121 K HN 0.206 nan 8.250 nan 0.000 0.547 122 R N 0.833 121.484 120.500 0.251 0.000 2.686 122 R HA 0.432 4.771 4.340 -0.003 0.000 0.283 122 R C -1.983 174.198 176.300 -0.198 0.000 0.978 122 R CA -0.969 55.137 56.100 0.009 0.000 0.897 122 R CB 1.934 32.217 30.300 -0.029 0.000 1.192 122 R HN 0.154 nan 8.270 nan 0.000 0.457 123 L N 2.874 123.736 121.223 -0.600 0.000 2.385 123 L HA 0.578 4.916 4.340 -0.003 0.000 0.273 123 L C -1.913 174.492 176.870 -0.775 0.000 0.990 123 L CA -0.368 53.981 54.840 -0.818 0.000 0.821 123 L CB 1.417 42.586 42.059 -1.484 0.000 1.279 123 L HN 0.517 nan 8.230 nan 0.000 0.412 124 W N 4.925 125.901 121.300 -0.540 0.000 2.587 124 W HA 0.580 5.239 4.660 -0.002 0.000 0.324 124 W C -1.024 175.270 176.519 -0.375 0.000 1.040 124 W CA -0.340 56.745 57.345 -0.432 0.000 1.222 124 W CB 1.383 30.710 29.460 -0.221 0.000 1.381 124 W HN 0.258 nan 8.180 nan 0.000 0.483 125 F N 4.235 124.045 119.950 -0.235 0.000 2.426 125 F HA 0.529 5.055 4.527 -0.003 0.000 0.348 125 F C 0.015 175.581 175.800 -0.390 0.000 1.124 125 F CA -1.139 56.409 58.000 -0.753 0.000 1.008 125 F CB 0.897 39.208 39.000 -1.149 0.000 1.139 125 F HN -0.140 nan 8.300 nan 0.000 0.452 126 L N 4.507 125.703 121.223 -0.044 0.000 2.342 126 L HA 0.796 5.134 4.340 -0.003 0.000 0.276 126 L C -0.395 176.728 176.870 0.421 0.000 0.997 126 L CA -0.527 54.451 54.840 0.231 0.000 0.838 126 L CB 1.438 43.625 42.059 0.213 0.000 1.224 126 L HN 0.704 nan 8.230 nan 0.000 0.416 127 A N 1.976 125.030 122.820 0.390 0.000 2.566 127 A HA 0.884 5.203 4.320 -0.003 0.000 0.292 127 A C -0.861 176.754 177.584 0.051 0.000 1.112 127 A CA -0.565 51.629 52.037 0.260 0.000 0.707 127 A CB 2.434 21.671 19.000 0.395 0.000 1.302 127 A HN 0.425 nan 8.150 nan 0.000 0.409 128 T N -0.513 113.878 114.554 -0.272 0.000 2.912 128 T HA 0.638 4.987 4.350 -0.003 0.000 0.299 128 T C 0.503 175.203 174.700 -0.000 0.000 1.052 128 T CA 1.355 63.343 62.100 -0.188 0.000 0.996 128 T CB 0.811 69.345 68.868 -0.556 0.000 1.070 128 T HN 2.747 nan 8.240 nan 0.000 0.465 129 G N 3.017 111.888 108.800 0.119 0.000 2.550 129 G HA2 -0.319 3.640 3.960 -0.003 0.000 0.277 129 G HA3 -0.319 3.640 3.960 -0.003 0.000 0.277 129 G C 1.095 176.161 174.900 0.276 0.000 1.190 129 G CA 1.121 46.305 45.100 0.141 0.000 0.971 129 G HN 1.740 nan 8.290 nan 0.000 0.559 130 T N -0.796 113.830 114.554 0.120 0.000 3.163 130 T HA 0.318 4.666 4.350 -0.003 0.000 0.260 130 T C 2.261 177.017 174.700 0.095 0.000 1.156 130 T CA 1.382 63.545 62.100 0.106 0.000 1.072 130 T CB -0.175 68.603 68.868 -0.150 0.000 0.937 130 T HN 1.812 nan 8.240 nan 0.000 0.528 131 G N 1.303 110.144 108.800 0.069 0.000 2.625 131 G HA2 -0.002 3.956 3.960 -0.003 0.000 0.214 131 G HA3 -0.002 3.956 3.960 -0.003 0.000 0.214 131 G C 1.207 176.093 174.900 -0.024 0.000 1.132 131 G CA 0.195 45.291 45.100 -0.007 0.000 0.782 131 G HN 0.633 nan 8.290 nan 0.000 0.538 132 I N 0.344 120.917 120.570 0.004 0.000 3.111 132 I HA 0.110 4.278 4.170 -0.003 0.000 0.272 132 I C 2.778 178.820 176.117 -0.125 0.000 1.268 132 I CA 0.709 61.961 61.300 -0.079 0.000 1.467 132 I CB 0.077 37.773 38.000 -0.508 0.000 1.087 132 I HN 0.201 nan 8.210 nan 0.000 0.467 133 A N 2.634 125.407 122.820 -0.079 0.000 1.869 133 A HA -0.170 4.148 4.320 -0.003 0.000 0.218 133 A C -0.033 177.421 177.584 -0.216 0.000 1.203 133 A CA 2.220 54.217 52.037 -0.067 0.000 0.638 133 A CB -2.227 16.781 19.000 0.014 0.000 0.831 133 A HN 0.405 nan 8.150 nan 0.000 0.450 134 P HA -0.099 nan 4.420 nan 0.000 0.222 134 P C 0.993 177.946 177.300 -0.579 0.000 1.147 134 P CA 0.968 63.770 63.100 -0.496 0.000 0.790 134 P CB -0.264 31.049 31.700 -0.646 0.000 0.780 135 F N -0.039 119.725 119.950 -0.309 0.000 2.569 135 F HA 0.207 4.732 4.527 -0.003 0.000 0.295 135 F C 2.563 178.198 175.800 -0.274 0.000 1.115 135 F CA 0.227 57.930 58.000 -0.494 0.000 1.450 135 F CB -0.784 37.921 39.000 -0.492 0.000 1.107 135 F HN -0.111 nan 8.300 nan 0.000 0.563 136 A N -0.410 122.358 122.820 -0.087 0.000 2.019 136 A HA -0.188 4.131 4.320 -0.003 0.000 0.219 136 A C 2.292 179.822 177.584 -0.090 0.000 1.164 136 A CA 1.960 53.933 52.037 -0.107 0.000 0.644 136 A CB -0.804 18.142 19.000 -0.090 0.000 0.805 136 A HN 0.340 nan 8.150 nan 0.000 0.449 137 S N -0.539 115.097 115.700 -0.105 0.000 2.325 137 S HA -0.017 4.452 4.470 -0.003 0.000 0.214 137 S C 1.928 176.504 174.600 -0.040 0.000 1.031 137 S CA 1.148 59.295 58.200 -0.089 0.000 0.972 137 S CB -0.477 62.681 63.200 -0.070 0.000 0.908 137 S HN 0.451 nan 8.310 nan 0.000 0.453 138 L N 0.978 122.161 121.223 -0.067 0.000 2.083 138 L HA -0.016 4.322 4.340 -0.003 0.000 0.209 138 L C 2.719 179.695 176.870 0.177 0.000 1.083 138 L CA 1.237 56.080 54.840 0.005 0.000 0.752 138 L CB -0.385 41.567 42.059 -0.179 0.000 0.899 138 L HN 0.408 nan 8.230 nan 0.000 0.433 139 M N -0.967 118.756 119.600 0.206 0.000 2.446 139 M HA -0.154 4.324 4.480 -0.003 0.000 0.263 139 M C 1.351 177.879 176.300 0.379 0.000 1.066 139 M CA 1.428 56.942 55.300 0.357 0.000 1.087 139 M CB -0.064 32.695 32.600 0.266 0.000 1.406 139 M HN 0.154 nan 8.290 nan 0.000 0.459 140 R N -0.294 120.365 120.500 0.265 0.000 2.507 140 R HA 0.101 4.440 4.340 -0.003 0.000 0.298 140 R C -0.209 176.344 176.300 0.421 0.000 0.999 140 R CA -0.118 56.174 56.100 0.320 0.000 1.082 140 R CB 0.271 30.690 30.300 0.198 0.000 1.246 140 R HN 0.027 nan 8.270 nan 0.000 0.553 141 E N 1.400 121.809 120.200 0.348 0.000 2.115 141 E HA 0.189 4.537 4.350 -0.003 0.000 0.282 141 E C -1.975 174.826 176.600 0.336 0.000 0.987 141 E CA -2.777 53.805 56.400 0.303 0.000 0.797 141 E CB 1.407 31.207 29.700 0.166 0.000 1.086 141 E HN -0.187 nan 8.360 nan 0.000 0.397 142 P HA -0.217 nan 4.420 nan 0.000 0.216 142 P C 0.821 178.246 177.300 0.209 0.000 1.154 142 P CA 1.351 64.603 63.100 0.252 0.000 0.865 142 P CB 0.285 32.059 31.700 0.122 0.000 0.789 143 E N -0.544 119.745 120.200 0.149 0.000 2.118 143 E HA -0.221 4.127 4.350 -0.003 0.000 0.195 143 E C 1.940 178.611 176.600 0.119 0.000 0.992 143 E CA 1.117 57.582 56.400 0.109 0.000 0.804 143 E CB -0.493 29.261 29.700 0.090 0.000 0.741 143 E HN 0.066 nan 8.360 nan 0.000 0.458 144 A N 0.221 123.096 122.820 0.093 0.000 1.917 144 A HA -0.213 4.106 4.320 -0.003 0.000 0.219 144 A C 1.705 179.207 177.584 -0.136 0.000 1.182 144 A CA 1.704 53.733 52.037 -0.013 0.000 0.633 144 A CB -0.847 18.023 19.000 -0.217 0.000 0.819 144 A HN 0.446 nan 8.150 nan 0.000 0.448 145 Y N -0.292 120.102 120.300 0.156 0.000 2.517 145 Y HA 0.090 4.639 4.550 -0.002 0.000 0.281 145 Y C 2.268 178.205 175.900 0.062 0.000 1.125 145 Y CA 0.797 58.956 58.100 0.098 0.000 1.283 145 Y CB -0.152 38.341 38.460 0.056 0.000 1.042 145 Y HN 0.421 nan 8.280 nan 0.000 0.547 146 E N 0.482 120.769 120.200 0.145 0.000 2.051 146 E HA -0.105 4.244 4.350 -0.003 0.000 0.189 146 E C 1.581 178.157 176.600 -0.041 0.000 0.979 146 E CA 0.907 57.338 56.400 0.052 0.000 0.803 146 E CB 0.052 29.773 29.700 0.034 0.000 0.761 146 E HN 0.242 nan 8.360 nan 0.000 0.451 147 K N 0.058 120.388 120.400 -0.117 0.000 2.426 147 K HA 0.138 4.457 4.320 -0.003 0.000 0.193 147 K C -0.078 176.048 176.600 -0.790 0.000 1.028 147 K CA 0.362 56.386 56.287 -0.439 0.000 1.047 147 K CB 0.310 32.465 32.500 -0.575 0.000 0.821 147 K HN 0.021 nan 8.250 nan 0.000 0.513 148 F N 0.005 119.929 119.950 -0.043 0.000 2.599 148 F HA 0.284 4.809 4.527 -0.003 0.000 0.311 148 F C 0.931 176.704 175.800 -0.045 0.000 1.076 148 F CA -1.056 56.905 58.000 -0.065 0.000 0.937 148 F CB 1.684 40.607 39.000 -0.128 0.000 1.282 148 F HN -0.261 nan 8.300 nan 0.000 0.460 149 D N 0.289 120.770 120.400 0.136 0.000 2.327 149 D HA 0.003 4.642 4.640 -0.003 0.000 0.205 149 D C -0.092 176.234 176.300 0.043 0.000 0.989 149 D CA 1.009 55.051 54.000 0.070 0.000 0.873 149 D CB 0.717 41.538 40.800 0.035 0.000 0.955 149 D HN 0.585 nan 8.370 nan 0.000 0.515 150 E N 0.191 120.391 120.200 0.000 0.000 2.304 150 E HA 0.354 4.702 4.350 -0.003 0.000 0.277 150 E C -1.702 174.743 176.600 -0.259 0.000 0.898 150 E CA -0.456 55.880 56.400 -0.107 0.000 0.764 150 E CB 2.626 32.234 29.700 -0.154 0.000 1.216 150 E HN -0.316 nan 8.360 nan 0.000 0.419 151 V N 5.587 125.327 119.914 -0.290 0.000 2.407 151 V HA 0.412 4.531 4.120 -0.003 0.000 0.291 151 V C -0.555 175.256 176.094 -0.472 0.000 1.018 151 V CA -0.767 61.231 62.300 -0.504 0.000 0.842 151 V CB 1.365 32.920 31.823 -0.445 0.000 0.996 151 V HN 0.588 nan 8.190 nan 0.000 0.426 152 I N 5.607 125.761 120.570 -0.692 0.000 2.355 152 I HA 0.441 4.609 4.170 -0.003 0.000 0.288 152 I C -0.194 175.742 176.117 -0.301 0.000 0.999 152 I CA -0.618 60.351 61.300 -0.552 0.000 1.163 152 I CB 1.500 38.865 38.000 -1.059 0.000 1.316 152 I HN 0.646 nan 8.210 nan 0.000 0.454 153 M N 8.268 127.850 119.600 -0.030 0.000 2.055 153 M HA 0.444 4.922 4.480 -0.003 0.000 0.347 153 M C -1.000 175.465 176.300 0.275 0.000 1.123 153 M CA 0.174 55.573 55.300 0.165 0.000 1.035 153 M CB 0.701 33.469 32.600 0.280 0.000 1.484 153 M HN 0.442 nan 8.290 nan 0.000 0.428 154 M N 4.381 124.138 119.600 0.262 0.000 2.129 154 M HA 0.316 4.794 4.480 -0.003 0.000 0.348 154 M C -0.927 175.591 176.300 0.363 0.000 1.116 154 M CA -0.199 55.300 55.300 0.332 0.000 1.022 154 M CB 1.058 33.850 32.600 0.320 0.000 1.599 154 M HN 0.609 nan 8.290 nan 0.000 0.449 155 H N 2.022 121.218 119.070 0.210 0.000 2.658 155 H HA 0.706 5.261 4.556 -0.003 0.000 0.337 155 H C -1.683 173.696 175.328 0.086 0.000 1.009 155 H CA -0.699 55.451 56.048 0.169 0.000 1.231 155 H CB 1.327 31.223 29.762 0.224 0.000 1.508 155 H HN 0.835 nan 8.280 nan 0.000 0.517 156 A N 4.759 127.589 122.820 0.015 0.000 2.330 156 A HA 0.594 4.913 4.320 -0.003 0.000 0.313 156 A C -0.903 176.547 177.584 -0.223 0.000 1.124 156 A CA -0.421 51.559 52.037 -0.095 0.000 0.774 156 A CB 0.503 19.543 19.000 0.066 0.000 1.198 156 A HN 0.728 nan 8.150 nan 0.000 0.465 157 C N 0.600 119.738 119.300 -0.269 0.000 3.108 157 C HA 0.518 4.976 4.460 -0.003 0.000 0.321 157 C C 1.770 176.669 174.990 -0.151 0.000 1.357 157 C CA -0.673 58.211 59.018 -0.224 0.000 1.562 157 C CB 1.910 29.472 27.740 -0.297 0.000 2.003 157 C HN 1.105 nan 8.230 nan 0.000 0.460 158 R N 0.236 120.673 120.500 -0.105 0.000 2.090 158 R HA 0.033 4.371 4.340 -0.003 0.000 0.228 158 R C 0.742 176.981 176.300 -0.101 0.000 1.110 158 R CA 1.391 57.445 56.100 -0.077 0.000 0.973 158 R CB -0.189 30.084 30.300 -0.045 0.000 0.869 158 R HN 0.910 nan 8.270 nan 0.000 0.440 159 T N -3.752 110.728 114.554 -0.124 0.000 2.916 159 T HA 0.290 4.639 4.350 -0.003 0.000 0.292 159 T C 1.070 175.639 174.700 -0.217 0.000 1.064 159 T CA -0.967 61.055 62.100 -0.130 0.000 1.011 159 T CB 2.078 70.908 68.868 -0.064 0.000 1.152 159 T HN -0.227 nan 8.240 nan 0.000 0.510 160 V N 1.146 120.918 119.914 -0.236 0.000 2.626 160 V HA -0.026 4.093 4.120 -0.003 0.000 0.252 160 V C 2.983 178.988 176.094 -0.148 0.000 1.067 160 V CA 2.094 64.191 62.300 -0.339 0.000 1.081 160 V CB -1.416 30.282 31.823 -0.209 0.000 0.686 160 V HN 1.066 nan 8.190 nan 0.000 0.468 161 A N -0.221 122.572 122.820 -0.045 0.000 2.014 161 A HA -0.172 4.147 4.320 -0.003 0.000 0.218 161 A C 2.126 179.755 177.584 0.074 0.000 1.163 161 A CA 1.431 53.499 52.037 0.052 0.000 0.652 161 A CB -0.327 18.721 19.000 0.079 0.000 0.808 161 A HN 0.615 nan 8.150 nan 0.000 0.449 162 E N -0.266 119.940 120.200 0.009 0.000 2.285 162 E HA 0.027 4.376 4.350 -0.003 0.000 0.194 162 E C 1.426 178.052 176.600 0.043 0.000 0.997 162 E CA 0.354 56.780 56.400 0.044 0.000 0.845 162 E CB -0.133 29.558 29.700 -0.014 0.000 0.782 162 E HN 0.616 nan 8.360 nan 0.000 0.491 163 L N 0.740 121.932 121.223 -0.052 0.000 2.478 163 L HA -0.067 4.272 4.340 -0.003 0.000 0.223 163 L C 2.257 179.164 176.870 0.060 0.000 1.140 163 L CA 0.313 55.150 54.840 -0.006 0.000 0.842 163 L CB -0.021 41.962 42.059 -0.127 0.000 0.953 163 L HN 0.044 nan 8.230 nan 0.000 0.452 164 E N 0.406 120.625 120.200 0.032 0.000 2.031 164 E HA -0.279 4.069 4.350 -0.003 0.000 0.193 164 E C 2.017 178.447 176.600 -0.284 0.000 0.994 164 E CA 1.558 57.963 56.400 0.010 0.000 0.800 164 E CB -0.359 29.455 29.700 0.190 0.000 0.752 164 E HN 0.428 nan 8.360 nan 0.000 0.447 165 Y N 0.177 119.981 120.300 -0.827 0.000 2.081 165 Y HA -0.210 4.339 4.550 -0.002 0.000 0.280 165 Y C 2.112 177.572 175.900 -0.733 0.000 1.163 165 Y CA 2.555 59.808 58.100 -1.411 0.000 1.135 165 Y CB -0.834 36.631 38.460 -1.658 0.000 0.970 165 Y HN 0.098 nan 8.280 nan 0.000 0.498 166 G N 0.108 108.620 108.800 -0.481 0.000 2.402 166 G HA2 -0.273 3.686 3.960 -0.003 0.000 0.216 166 G HA3 -0.273 3.686 3.960 -0.003 0.000 0.216 166 G C 1.818 176.486 174.900 -0.387 0.000 1.162 166 G CA 0.774 45.622 45.100 -0.421 0.000 0.777 166 G HN 0.417 nan 8.290 nan 0.000 0.539 167 R N 0.131 120.536 120.500 -0.159 0.000 2.081 167 R HA -0.069 4.269 4.340 -0.003 0.000 0.235 167 R C 2.653 178.863 176.300 -0.150 0.000 1.131 167 R CA 1.613 57.679 56.100 -0.056 0.000 0.960 167 R CB -0.330 30.086 30.300 0.193 0.000 0.856 167 R HN 0.430 nan 8.270 nan 0.000 0.436 168 Q N 0.541 120.237 119.800 -0.174 0.000 2.084 168 Q HA -0.183 4.156 4.340 -0.003 0.000 0.202 168 Q C 2.337 178.214 176.000 -0.204 0.000 0.978 168 Q CA 1.495 57.224 55.803 -0.124 0.000 0.844 168 Q CB -0.194 28.521 28.738 -0.038 0.000 0.898 168 Q HN 0.392 nan 8.270 nan 0.000 0.426 169 L N 0.370 121.362 121.223 -0.384 0.000 2.013 169 L HA -0.224 4.114 4.340 -0.003 0.000 0.212 169 L C 2.211 178.924 176.870 -0.262 0.000 1.073 169 L CA 1.228 55.847 54.840 -0.368 0.000 0.753 169 L CB -0.209 41.515 42.059 -0.559 0.000 0.890 169 L HN 0.039 nan 8.230 nan 0.000 0.432 170 V N -0.247 119.463 119.914 -0.340 0.000 2.548 170 V HA -0.231 3.888 4.120 -0.003 0.000 0.249 170 V C 2.444 178.440 176.094 -0.165 0.000 1.055 170 V CA 1.759 63.874 62.300 -0.310 0.000 1.065 170 V CB -0.325 31.104 31.823 -0.656 0.000 0.681 170 V HN 0.521 nan 8.190 nan 0.000 0.462 171 E N 1.045 121.169 120.200 -0.128 0.000 2.051 171 E HA -0.198 4.151 4.350 -0.003 0.000 0.192 171 E C 2.167 178.745 176.600 -0.038 0.000 0.991 171 E CA 1.756 58.130 56.400 -0.043 0.000 0.799 171 E CB -0.485 29.211 29.700 -0.006 0.000 0.748 171 E HN 0.500 nan 8.360 nan 0.000 0.449 172 A N 0.373 123.163 122.820 -0.050 0.000 1.940 172 A HA -0.152 4.167 4.320 -0.003 0.000 0.219 172 A C 2.308 179.873 177.584 -0.032 0.000 1.176 172 A CA 1.500 53.519 52.037 -0.030 0.000 0.631 172 A CB -0.709 18.275 19.000 -0.027 0.000 0.814 172 A HN 0.349 nan 8.150 nan 0.000 0.446 173 L N -1.274 119.918 121.223 -0.051 0.000 2.044 173 L HA -0.201 4.138 4.340 -0.003 0.000 0.205 173 L C 2.832 179.666 176.870 -0.060 0.000 1.075 173 L CA 1.472 56.281 54.840 -0.051 0.000 0.747 173 L CB -0.503 41.525 42.059 -0.053 0.000 0.903 173 L HN 0.462 nan 8.230 nan 0.000 0.435 174 Q N -0.718 119.052 119.800 -0.049 0.000 2.297 174 Q HA -0.147 4.192 4.340 -0.003 0.000 0.204 174 Q C 1.887 177.869 176.000 -0.029 0.000 0.962 174 Q CA 0.789 56.569 55.803 -0.038 0.000 0.879 174 Q CB 0.273 29.004 28.738 -0.013 0.000 0.947 174 Q HN 0.366 nan 8.270 nan 0.000 0.462 175 E N 0.785 120.971 120.200 -0.023 0.000 2.099 175 E HA -0.030 4.318 4.350 -0.003 0.000 0.191 175 E C -0.070 176.518 176.600 -0.020 0.000 0.962 175 E CA 0.323 56.714 56.400 -0.015 0.000 0.826 175 E CB -0.378 29.319 29.700 -0.004 0.000 0.788 175 E HN 0.237 nan 8.360 nan 0.000 0.461 176 D N 1.673 122.059 120.400 -0.022 0.000 2.658 176 D HA -0.081 4.557 4.640 -0.003 0.000 0.230 176 D C -1.669 174.611 176.300 -0.034 0.000 1.118 176 D CA -0.677 53.309 54.000 -0.024 0.000 0.848 176 D CB 1.135 41.920 40.800 -0.025 0.000 1.160 176 D HN -0.149 nan 8.370 nan 0.000 0.497 177 P HA -0.147 nan 4.420 nan 0.000 0.215 177 P C 1.305 178.577 177.300 -0.045 0.000 1.153 177 P CA 0.489 63.569 63.100 -0.033 0.000 0.853 177 P CB 0.088 31.773 31.700 -0.026 0.000 0.788 178 L N -0.746 120.446 121.223 -0.051 0.000 1.973 178 L HA -0.097 4.242 4.340 -0.003 0.000 0.208 178 L C 2.278 179.098 176.870 -0.084 0.000 1.073 178 L CA 1.771 56.572 54.840 -0.066 0.000 0.746 178 L CB -1.264 40.752 42.059 -0.072 0.000 0.891 178 L HN -0.172 nan 8.230 nan 0.000 0.433 179 I N -0.165 120.351 120.570 -0.090 0.000 2.163 179 I HA -0.240 3.929 4.170 -0.003 0.000 0.243 179 I C 2.570 178.608 176.117 -0.131 0.000 1.085 179 I CA 1.366 62.596 61.300 -0.117 0.000 1.347 179 I CB -1.425 36.518 38.000 -0.095 0.000 1.044 179 I HN 0.464 nan 8.210 nan 0.000 0.408 180 G N 0.420 109.163 108.800 -0.096 0.000 2.596 180 G HA2 -0.366 3.593 3.960 -0.003 0.000 0.223 180 G HA3 -0.366 3.593 3.960 -0.003 0.000 0.223 180 G C 1.547 176.394 174.900 -0.089 0.000 1.120 180 G CA 1.535 46.584 45.100 -0.086 0.000 0.752 180 G HN 0.535 nan 8.290 nan 0.000 0.596 181 E N -0.165 119.985 120.200 -0.083 0.000 2.033 181 E HA 0.046 4.395 4.350 -0.003 0.000 0.189 181 E C 2.606 179.150 176.600 -0.094 0.000 0.979 181 E CA 0.199 56.554 56.400 -0.074 0.000 0.802 181 E CB -0.222 29.443 29.700 -0.058 0.000 0.763 181 E HN 0.417 nan 8.360 nan 0.000 0.449 182 L N 0.771 121.925 121.223 -0.115 0.000 2.129 182 L HA -0.123 4.216 4.340 -0.003 0.000 0.212 182 L C 1.292 178.039 176.870 -0.205 0.000 1.087 182 L CA 0.581 55.343 54.840 -0.130 0.000 0.757 182 L CB -0.099 41.880 42.059 -0.133 0.000 0.896 182 L HN 0.078 nan 8.230 nan 0.000 0.434 183 V N 1.216 120.948 119.914 -0.303 0.000 2.847 183 V HA 0.013 4.132 4.120 -0.003 0.000 0.364 183 V C 0.574 176.557 176.094 -0.186 0.000 1.374 183 V CA -0.301 61.737 62.300 -0.435 0.000 1.542 183 V CB -0.729 30.739 31.823 -0.592 0.000 1.471 183 V HN 0.385 nan 8.190 nan 0.000 0.557 184 E N 1.362 121.499 120.200 -0.105 0.000 2.037 184 E HA 0.207 4.555 4.350 -0.003 0.000 0.253 184 E C 1.234 177.817 176.600 -0.028 0.000 1.265 184 E CA 0.427 56.794 56.400 -0.054 0.000 0.972 184 E CB -0.160 29.518 29.700 -0.036 0.000 1.054 184 E HN 0.543 nan 8.360 nan 0.000 0.432 185 G N 3.713 112.496 108.800 -0.027 0.000 2.309 185 G HA2 -0.380 3.579 3.960 -0.003 0.000 0.286 185 G HA3 -0.380 3.579 3.960 -0.003 0.000 0.286 185 G C 0.766 175.667 174.900 0.002 0.000 1.002 185 G CA 1.121 46.216 45.100 -0.010 0.000 0.786 185 G HN 0.574 nan 8.290 nan 0.000 0.511 186 K N -1.326 119.085 120.400 0.018 0.000 2.067 186 K HA 0.197 4.516 4.320 -0.003 0.000 0.203 186 K C 1.256 177.899 176.600 0.072 0.000 1.048 186 K CA 0.266 56.594 56.287 0.068 0.000 0.954 186 K CB 0.131 32.742 32.500 0.185 0.000 0.737 186 K HN 0.319 nan 8.250 nan 0.000 0.444 187 L N 2.912 124.203 121.223 0.113 0.000 2.456 187 L HA 0.037 4.376 4.340 -0.003 0.000 0.277 187 L C -0.920 175.983 176.870 0.054 0.000 1.124 187 L CA 0.680 55.590 54.840 0.117 0.000 0.880 187 L CB -0.008 42.144 42.059 0.155 0.000 1.192 187 L HN -0.066 nan 8.230 nan 0.000 0.463 188 K N 5.239 125.644 120.400 0.009 0.000 2.244 188 K HA 0.339 4.657 4.320 -0.003 0.000 0.260 188 K C -1.529 175.159 176.600 0.147 0.000 0.951 188 K CA -0.673 55.639 56.287 0.042 0.000 0.826 188 K CB 1.740 34.211 32.500 -0.048 0.000 1.108 188 K HN 0.427 nan 8.250 nan 0.000 0.433 189 Y N 2.715 123.057 120.300 0.070 0.000 2.341 189 Y HA 0.311 4.860 4.550 -0.002 0.000 0.338 189 Y C -1.776 174.257 175.900 0.222 0.000 0.965 189 Y CA -1.482 56.694 58.100 0.126 0.000 1.108 189 Y CB 0.902 39.428 38.460 0.110 0.000 1.180 189 Y HN 0.576 nan 8.280 nan 0.000 0.458 190 Y N 9.510 129.701 120.300 -0.181 0.000 2.681 190 Y HA 0.519 5.067 4.550 -0.003 0.000 0.347 190 Y C -2.885 172.848 175.900 -0.279 0.000 1.029 190 Y CA -2.785 55.170 58.100 -0.241 0.000 1.279 190 Y CB 1.131 39.522 38.460 -0.115 0.000 1.096 190 Y HN 0.451 nan 8.280 nan 0.000 0.580 191 P HA 0.388 nan 4.420 nan 0.000 0.286 191 P C -0.908 176.220 177.300 -0.287 0.000 1.261 191 P CA -0.135 62.746 63.100 -0.364 0.000 0.821 191 P CB 2.057 33.542 31.700 -0.359 0.000 1.013 192 T N -1.858 112.573 114.554 -0.204 0.000 2.900 192 T HA 0.648 4.996 4.350 -0.003 0.000 0.303 192 T C -0.271 174.323 174.700 -0.177 0.000 1.142 192 T CA -0.672 61.350 62.100 -0.129 0.000 1.007 192 T CB 1.135 69.924 68.868 -0.131 0.000 1.156 192 T HN 0.475 nan 8.240 nan 0.000 0.490 193 T N -1.252 113.223 114.554 -0.132 0.000 2.945 193 T HA 0.602 4.950 4.350 -0.003 0.000 0.286 193 T C 1.095 175.761 174.700 -0.057 0.000 1.025 193 T CA -0.174 61.829 62.100 -0.161 0.000 1.039 193 T CB 1.366 70.118 68.868 -0.194 0.000 1.068 193 T HN 0.950 nan 8.240 nan 0.000 0.497 194 T N -1.745 112.779 114.554 -0.048 0.000 3.044 194 T HA 0.372 4.720 4.350 -0.003 0.000 0.260 194 T C 1.252 175.950 174.700 -0.004 0.000 1.019 194 T CA -0.562 61.533 62.100 -0.009 0.000 0.921 194 T CB 0.165 69.036 68.868 0.005 0.000 1.053 194 T HN 0.635 nan 8.240 nan 0.000 0.533 195 R N 0.342 120.832 120.500 -0.016 0.000 3.749 195 R HA 0.337 4.676 4.340 -0.003 0.000 0.142 195 R C 0.347 176.645 176.300 -0.002 0.000 0.750 195 R CA -0.306 55.791 56.100 -0.006 0.000 1.004 195 R CB 0.244 30.538 30.300 -0.010 0.000 1.509 195 R HN 0.335 nan 8.270 nan 0.000 0.494 196 E N 2.236 122.426 120.200 -0.016 0.000 2.398 196 E HA -0.038 4.311 4.350 -0.003 0.000 0.263 196 E C -0.565 176.055 176.600 0.034 0.000 1.046 196 E CA -0.101 56.298 56.400 -0.002 0.000 0.908 196 E CB 0.683 30.366 29.700 -0.027 0.000 0.963 196 E HN -0.040 nan 8.360 nan 0.000 0.431 197 E N 2.220 122.455 120.200 0.058 0.000 2.452 197 E HA 0.058 4.406 4.350 -0.003 0.000 0.261 197 E C -0.939 175.778 176.600 0.195 0.000 0.987 197 E CA 0.780 57.236 56.400 0.092 0.000 0.926 197 E CB 0.378 30.120 29.700 0.069 0.000 0.934 197 E HN 0.313 nan 8.360 nan 0.000 0.452 198 F N 1.762 121.674 119.950 -0.064 0.000 2.708 198 F HA 0.027 4.553 4.527 -0.003 0.000 0.309 198 F C 1.227 176.936 175.800 -0.152 0.000 1.120 198 F CA -0.827 57.098 58.000 -0.125 0.000 0.978 198 F CB 0.627 39.508 39.000 -0.199 0.000 1.283 198 F HN 0.567 nan 8.300 nan 0.000 0.439 199 H N 1.514 120.170 119.070 -0.690 0.000 2.426 199 H HA -0.096 4.458 4.556 -0.002 0.000 0.298 199 H C -0.552 174.468 175.328 -0.514 0.000 1.107 199 H CA 1.895 57.572 56.048 -0.618 0.000 1.298 199 H CB -0.340 28.967 29.762 -0.759 0.000 1.377 199 H HN 0.595 nan 8.280 nan 0.000 0.519 200 H N -0.211 118.394 119.070 -0.775 0.000 2.658 200 H HA 0.524 5.078 4.556 -0.003 0.000 0.337 200 H C -0.317 174.940 175.328 -0.119 0.000 1.009 200 H CA -0.638 55.196 56.048 -0.357 0.000 1.231 200 H CB 1.710 31.174 29.762 -0.497 0.000 1.508 200 H HN 0.071 nan 8.280 nan 0.000 0.517 201 M N 1.563 121.206 119.600 0.072 0.000 2.727 201 M HA 0.601 5.079 4.480 -0.003 0.000 0.300 201 M C -0.328 175.997 176.300 0.041 0.000 1.246 201 M CA -0.610 54.722 55.300 0.054 0.000 0.835 201 M CB 2.805 35.441 32.600 0.059 0.000 1.755 201 M HN 0.894 nan 8.290 nan 0.000 0.473 202 G N 1.190 110.012 108.800 0.037 0.000 2.525 202 G HA2 -0.045 3.914 3.960 -0.003 0.000 0.685 202 G HA3 -0.045 3.914 3.960 -0.003 0.000 0.685 202 G C -1.421 173.516 174.900 0.062 0.000 1.285 202 G CA -1.093 44.037 45.100 0.050 0.000 0.849 202 G HN 0.707 nan 8.290 nan 0.000 0.653 203 R N 0.460 120.999 120.500 0.065 0.000 2.543 203 R HA 0.381 4.720 4.340 -0.003 0.000 0.277 203 R C 1.843 178.202 176.300 0.099 0.000 1.074 203 R CA -0.270 55.885 56.100 0.093 0.000 1.076 203 R CB 0.625 30.969 30.300 0.074 0.000 0.993 203 R HN 0.498 nan 8.270 nan 0.000 0.459 204 I N 1.374 122.039 120.570 0.158 0.000 2.118 204 I HA -0.392 3.776 4.170 -0.003 0.000 0.241 204 I C 2.529 178.640 176.117 -0.010 0.000 1.070 204 I CA 2.195 63.569 61.300 0.124 0.000 1.327 204 I CB -0.609 37.538 38.000 0.244 0.000 1.034 204 I HN 0.833 nan 8.210 nan 0.000 0.405 205 T N -1.415 113.099 114.554 -0.068 0.000 2.653 205 T HA -0.267 4.082 4.350 -0.003 0.000 0.268 205 T C 1.511 176.169 174.700 -0.069 0.000 1.035 205 T CA 1.932 63.963 62.100 -0.116 0.000 1.154 205 T CB -0.605 68.180 68.868 -0.139 0.000 0.862 205 T HN 0.323 nan 8.240 nan 0.000 0.441 206 D N 1.508 121.888 120.400 -0.033 0.000 2.103 206 D HA -0.034 4.604 4.640 -0.003 0.000 0.199 206 D C 2.217 178.498 176.300 -0.031 0.000 0.978 206 D CA 0.914 54.900 54.000 -0.023 0.000 0.829 206 D CB -0.451 40.349 40.800 -0.000 0.000 0.981 206 D HN 0.360 nan 8.370 nan 0.000 0.464 207 N N 0.806 119.490 118.700 -0.026 0.000 2.309 207 N HA -0.050 4.688 4.740 -0.003 0.000 0.182 207 N C 2.038 177.419 175.510 -0.215 0.000 1.018 207 N CA 0.188 53.198 53.050 -0.067 0.000 0.876 207 N CB -0.152 38.356 38.487 0.036 0.000 0.972 207 N HN 0.240 nan 8.380 nan 0.000 0.434 208 L N 0.455 121.556 121.223 -0.203 0.000 2.044 208 L HA -0.045 4.294 4.340 -0.003 0.000 0.205 208 L C 2.275 179.122 176.870 -0.038 0.000 1.075 208 L CA 0.923 55.595 54.840 -0.280 0.000 0.747 208 L CB -0.390 41.540 42.059 -0.215 0.000 0.903 208 L HN 0.094 nan 8.230 nan 0.000 0.435 209 A N 0.012 122.839 122.820 0.011 0.000 1.858 209 A HA -0.246 4.072 4.320 -0.003 0.000 0.216 209 A C 2.456 180.075 177.584 0.057 0.000 1.190 209 A CA 2.154 54.215 52.037 0.039 0.000 0.617 209 A CB -0.880 18.094 19.000 -0.043 0.000 0.827 209 A HN 0.561 nan 8.150 nan 0.000 0.443 210 S N -1.577 114.132 115.700 0.014 0.000 2.419 210 S HA 0.226 4.695 4.470 -0.003 0.000 0.233 210 S C 1.637 176.281 174.600 0.074 0.000 1.016 210 S CA 1.543 59.760 58.200 0.028 0.000 0.974 210 S CB -0.672 62.531 63.200 0.005 0.000 0.786 210 S HN 2.103 nan 8.310 nan 0.000 0.492 211 G N 1.081 109.912 108.800 0.051 0.000 2.157 211 G HA2 -0.260 3.699 3.960 -0.003 0.000 0.239 211 G HA3 -0.260 3.699 3.960 -0.003 0.000 0.239 211 G C 0.769 175.669 174.900 -0.001 0.000 0.982 211 G CA 0.446 45.654 45.100 0.181 0.000 0.650 211 G HN 0.453 nan 8.290 nan 0.000 0.527 212 K N 0.261 120.595 120.400 -0.109 0.000 2.097 212 K HA 0.072 4.390 4.320 -0.003 0.000 0.205 212 K C 2.558 179.025 176.600 -0.222 0.000 1.050 212 K CA 1.660 57.897 56.287 -0.084 0.000 0.938 212 K CB -0.368 32.115 32.500 -0.028 0.000 0.718 212 K HN 0.549 nan 8.250 nan 0.000 0.442 213 V N 1.098 120.704 119.914 -0.514 0.000 2.469 213 V HA -0.238 3.881 4.120 -0.003 0.000 0.251 213 V C 1.814 177.597 176.094 -0.517 0.000 1.064 213 V CA 1.700 63.490 62.300 -0.849 0.000 1.066 213 V CB -0.439 30.775 31.823 -1.015 0.000 0.667 213 V HN 0.176 nan 8.190 nan 0.000 0.461 214 F N 0.162 120.036 119.950 -0.125 0.000 2.234 214 F HA 0.047 4.572 4.527 -0.003 0.000 0.296 214 F C 2.494 178.269 175.800 -0.043 0.000 1.089 214 F CA 1.374 59.343 58.000 -0.053 0.000 1.343 214 F CB -0.790 38.202 39.000 -0.014 0.000 1.040 214 F HN 0.190 nan 8.300 nan 0.000 0.498 215 E N 0.750 121.027 120.200 0.128 0.000 2.072 215 E HA -0.161 4.187 4.350 -0.003 0.000 0.190 215 E C 1.521 178.161 176.600 0.066 0.000 0.982 215 E CA 1.213 57.669 56.400 0.093 0.000 0.803 215 E CB -0.156 29.594 29.700 0.083 0.000 0.755 215 E HN 0.268 nan 8.360 nan 0.000 0.453 216 D N 0.581 121.001 120.400 0.034 0.000 2.117 216 D HA -0.124 4.514 4.640 -0.003 0.000 0.197 216 D C 2.101 178.447 176.300 0.077 0.000 0.987 216 D CA 0.832 54.882 54.000 0.084 0.000 0.829 216 D CB -0.150 40.717 40.800 0.112 0.000 0.961 216 D HN 0.251 nan 8.370 nan 0.000 0.460 217 L N -0.593 120.636 121.223 0.010 0.000 2.341 217 L HA 0.134 4.473 4.340 -0.003 0.000 0.214 217 L C 1.208 178.100 176.870 0.037 0.000 1.115 217 L CA 0.498 55.353 54.840 0.024 0.000 0.820 217 L CB -0.173 41.864 42.059 -0.037 0.000 0.944 217 L HN 0.113 nan 8.230 nan 0.000 0.452 218 G N 1.887 110.717 108.800 0.050 0.000 2.248 218 G HA2 -0.246 3.712 3.960 -0.003 0.000 0.263 218 G HA3 -0.246 3.712 3.960 -0.003 0.000 0.263 218 G C -0.047 174.876 174.900 0.039 0.000 1.082 218 G CA 0.425 45.554 45.100 0.047 0.000 0.863 218 G HN 0.450 nan 8.290 nan 0.000 0.495 219 I N -2.951 117.659 120.570 0.066 0.000 2.846 219 I HA 0.915 5.084 4.170 -0.003 0.000 0.307 219 I C 0.595 176.726 176.117 0.023 0.000 1.053 219 I CA -1.291 60.036 61.300 0.044 0.000 1.050 219 I CB 1.953 39.977 38.000 0.040 0.000 1.239 219 I HN 0.542 nan 8.210 nan 0.000 0.439 220 A N 3.613 126.411 122.820 -0.037 0.000 2.531 220 A HA 0.468 4.786 4.320 -0.003 0.000 0.236 220 A C -2.337 175.066 177.584 -0.301 0.000 1.062 220 A CA -0.697 51.271 52.037 -0.115 0.000 0.760 220 A CB -1.005 17.948 19.000 -0.079 0.000 0.995 220 A HN 0.637 nan 8.150 nan 0.000 0.501 221 P HA 0.116 nan 4.420 nan 0.000 0.270 221 P C 0.193 177.043 177.300 -0.750 0.000 1.223 221 P CA -0.296 62.189 63.100 -1.026 0.000 0.785 221 P CB 0.331 31.688 31.700 -0.572 0.000 0.923 222 M N 2.393 121.391 119.600 -1.004 0.000 2.251 222 M HA -0.015 4.463 4.480 -0.003 0.000 0.343 222 M C 0.129 176.230 176.300 -0.332 0.000 1.245 222 M CA 1.047 55.979 55.300 -0.613 0.000 1.061 222 M CB -0.355 31.588 32.600 -1.094 0.000 1.723 222 M HN 0.353 nan 8.290 nan 0.000 0.449 223 N N 5.172 123.786 118.700 -0.143 0.000 2.500 223 N HA 0.344 5.082 4.740 -0.003 0.000 0.291 223 N C -2.531 172.985 175.510 0.011 0.000 1.092 223 N CA -1.659 51.365 53.050 -0.043 0.000 0.890 223 N CB 2.020 40.487 38.487 -0.033 0.000 1.466 223 N HN 0.263 nan 8.380 nan 0.000 0.507 224 P HA -0.142 nan 4.420 nan 0.000 0.218 224 P C 0.823 178.158 177.300 0.057 0.000 1.148 224 P CA 1.028 64.163 63.100 0.058 0.000 0.822 224 P CB 0.325 32.063 31.700 0.063 0.000 0.784 225 E N -0.785 119.441 120.200 0.044 0.000 2.086 225 E HA -0.194 4.154 4.350 -0.003 0.000 0.200 225 E C 1.605 178.240 176.600 0.058 0.000 1.012 225 E CA 2.413 58.837 56.400 0.041 0.000 0.812 225 E CB -0.191 29.525 29.700 0.027 0.000 0.743 225 E HN 0.393 nan 8.360 nan 0.000 0.453 226 T N -2.509 112.086 114.554 0.068 0.000 2.964 226 T HA 0.063 4.411 4.350 -0.003 0.000 0.249 226 T C 0.447 175.235 174.700 0.147 0.000 1.000 226 T CA -0.411 61.745 62.100 0.094 0.000 0.992 226 T CB 0.261 69.172 68.868 0.071 0.000 1.087 226 T HN -0.173 nan 8.240 nan 0.000 0.489 227 D N 2.357 122.843 120.400 0.143 0.000 2.302 227 D HA 0.451 5.089 4.640 -0.003 0.000 0.248 227 D C 0.066 176.477 176.300 0.186 0.000 1.094 227 D CA -0.072 54.052 54.000 0.207 0.000 0.897 227 D CB 0.954 41.880 40.800 0.209 0.000 1.200 227 D HN 0.167 nan 8.370 nan 0.000 0.429 228 R N 0.512 121.133 120.500 0.201 0.000 2.795 228 R HA 0.869 5.208 4.340 -0.003 0.000 0.275 228 R C -0.913 175.483 176.300 0.161 0.000 0.981 228 R CA -1.047 55.151 56.100 0.163 0.000 0.917 228 R CB 2.031 32.420 30.300 0.149 0.000 1.202 228 R HN 0.446 nan 8.270 nan 0.000 0.469 229 A N 2.114 125.049 122.820 0.191 0.000 2.572 229 A HA 0.781 5.100 4.320 -0.003 0.000 0.295 229 A C -1.048 176.694 177.584 0.263 0.000 1.072 229 A CA -0.753 51.398 52.037 0.190 0.000 0.691 229 A CB 1.791 20.831 19.000 0.066 0.000 1.291 229 A HN 0.576 nan 8.150 nan 0.000 0.404 230 M N 1.677 121.447 119.600 0.283 0.000 2.393 230 M HA 0.535 5.013 4.480 -0.003 0.000 0.316 230 M C -1.225 175.294 176.300 0.364 0.000 1.087 230 M CA -0.826 54.701 55.300 0.379 0.000 0.937 230 M CB 2.087 35.020 32.600 0.555 0.000 1.668 230 M HN 0.344 nan 8.290 nan 0.000 0.438 231 V N 1.756 121.896 119.914 0.376 0.000 2.448 231 V HA 0.458 4.577 4.120 -0.003 0.000 0.295 231 V C -0.978 175.370 176.094 0.423 0.000 1.025 231 V CA -0.674 61.847 62.300 0.369 0.000 0.859 231 V CB 1.795 33.728 31.823 0.183 0.000 0.988 231 V HN 1.034 nan 8.190 nan 0.000 0.431 232 C N 4.682 124.280 119.300 0.497 0.000 2.547 232 C HA 0.913 5.372 4.460 -0.003 0.000 0.327 232 C C 0.458 175.520 174.990 0.120 0.000 1.076 232 C CA 0.466 59.637 59.018 0.255 0.000 1.390 232 C CB -0.367 27.419 27.740 0.076 0.000 1.918 232 C HN 1.181 nan 8.230 nan 0.000 0.438 233 G N 3.049 111.902 108.800 0.088 0.000 2.731 233 G HA2 0.658 4.616 3.960 -0.003 0.000 0.309 233 G HA3 0.658 4.616 3.960 -0.003 0.000 0.309 233 G C -0.372 174.422 174.900 -0.177 0.000 1.273 233 G CA 0.166 45.172 45.100 -0.157 0.000 0.798 233 G HN 1.272 nan 8.290 nan 0.000 0.509 234 S N -0.706 114.838 115.700 -0.260 0.000 2.572 234 S HA 0.114 4.583 4.470 -0.003 0.000 0.267 234 S C 1.644 176.139 174.600 -0.175 0.000 1.361 234 S CA 0.331 58.234 58.200 -0.494 0.000 1.009 234 S CB 0.976 64.031 63.200 -0.243 0.000 0.888 234 S HN 1.445 nan 8.310 nan 0.000 0.553 235 L N 1.669 122.759 121.223 -0.222 0.000 2.042 235 L HA -0.008 4.331 4.340 -0.003 0.000 0.210 235 L C 2.543 179.404 176.870 -0.015 0.000 1.076 235 L CA 2.440 57.227 54.840 -0.089 0.000 0.749 235 L CB -1.417 40.587 42.059 -0.091 0.000 0.893 235 L HN 0.906 nan 8.230 nan 0.000 0.432 236 A N -0.556 122.263 122.820 -0.001 0.000 1.908 236 A HA -0.280 4.038 4.320 -0.003 0.000 0.218 236 A C 2.301 179.924 177.584 0.066 0.000 1.181 236 A CA 2.024 54.080 52.037 0.032 0.000 0.627 236 A CB -1.318 17.711 19.000 0.048 0.000 0.818 236 A HN 0.662 nan 8.150 nan 0.000 0.445 237 F N 1.371 121.296 119.950 -0.041 0.000 2.134 237 F HA -0.198 4.327 4.527 -0.003 0.000 0.299 237 F C 1.954 177.737 175.800 -0.028 0.000 1.097 237 F CA 1.996 59.983 58.000 -0.022 0.000 1.264 237 F CB -0.252 38.747 39.000 -0.002 0.000 1.001 237 F HN 0.205 nan 8.300 nan 0.000 0.479 238 N N 0.790 119.557 118.700 0.111 0.000 2.104 238 N HA -0.177 4.562 4.740 -0.003 0.000 0.190 238 N C 2.048 177.489 175.510 -0.115 0.000 1.024 238 N CA 1.829 54.873 53.050 -0.010 0.000 0.853 238 N CB -0.919 37.615 38.487 0.079 0.000 1.008 238 N HN 0.272 nan 8.380 nan 0.000 0.424 239 V N 1.874 121.745 119.914 -0.072 0.000 2.233 239 V HA -0.240 3.878 4.120 -0.003 0.000 0.247 239 V C 1.750 177.769 176.094 -0.124 0.000 1.050 239 V CA 1.898 64.156 62.300 -0.070 0.000 1.010 239 V CB -0.576 31.224 31.823 -0.038 0.000 0.637 239 V HN 0.227 nan 8.190 nan 0.000 0.444 240 D N -0.024 120.281 120.400 -0.159 0.000 2.123 240 D HA -0.132 4.506 4.640 -0.003 0.000 0.196 240 D C 2.123 178.266 176.300 -0.261 0.000 0.992 240 D CA 1.390 55.280 54.000 -0.184 0.000 0.833 240 D CB -0.320 40.376 40.800 -0.173 0.000 0.954 240 D HN 0.352 nan 8.370 nan 0.000 0.455 241 V N 0.863 120.534 119.914 -0.405 0.000 2.453 241 V HA -0.192 3.926 4.120 -0.003 0.000 0.247 241 V C 2.516 178.380 176.094 -0.385 0.000 1.048 241 V CA 1.038 63.068 62.300 -0.450 0.000 1.049 241 V CB -0.371 31.046 31.823 -0.677 0.000 0.672 241 V HN 0.184 nan 8.190 nan 0.000 0.457 242 M N -0.308 119.094 119.600 -0.330 0.000 2.080 242 M HA -0.248 4.230 4.480 -0.003 0.000 0.260 242 M C 2.373 178.542 176.300 -0.218 0.000 1.068 242 M CA 1.995 57.101 55.300 -0.324 0.000 1.109 242 M CB -0.499 32.056 32.600 -0.075 0.000 1.342 242 M HN 0.222 nan 8.290 nan 0.000 0.405 243 K N 0.298 120.608 120.400 -0.150 0.000 2.026 243 K HA -0.155 4.164 4.320 -0.003 0.000 0.208 243 K C 1.726 178.252 176.600 -0.123 0.000 1.048 243 K CA 1.559 57.784 56.287 -0.103 0.000 0.929 243 K CB -0.103 32.342 32.500 -0.091 0.000 0.713 243 K HN 0.151 nan 8.250 nan 0.000 0.439 244 V N 1.987 121.808 119.914 -0.156 0.000 2.343 244 V HA -0.262 3.857 4.120 -0.003 0.000 0.247 244 V C 2.347 178.399 176.094 -0.071 0.000 1.051 244 V CA 1.549 63.771 62.300 -0.130 0.000 1.036 244 V CB -0.356 31.394 31.823 -0.121 0.000 0.654 244 V HN 0.324 nan 8.190 nan 0.000 0.451 245 L N -0.384 120.739 121.223 -0.166 0.000 2.017 245 L HA -0.213 4.126 4.340 -0.003 0.000 0.208 245 L C 2.568 179.446 176.870 0.012 0.000 1.073 245 L CA 1.851 56.599 54.840 -0.155 0.000 0.745 245 L CB -0.695 41.020 42.059 -0.573 0.000 0.894 245 L HN 0.371 nan 8.230 nan 0.000 0.432 246 E N -0.107 120.098 120.200 0.007 0.000 2.153 246 E HA -0.195 4.154 4.350 -0.003 0.000 0.194 246 E C 2.283 178.895 176.600 0.020 0.000 0.988 246 E CA 1.396 57.850 56.400 0.091 0.000 0.811 246 E CB -0.067 29.691 29.700 0.097 0.000 0.746 246 E HN 0.530 nan 8.360 nan 0.000 0.466 247 S N 0.073 115.735 115.700 -0.063 0.000 2.399 247 S HA -0.178 4.291 4.470 -0.003 0.000 0.231 247 S C 1.713 176.193 174.600 -0.200 0.000 1.022 247 S CA 0.776 58.878 58.200 -0.163 0.000 0.983 247 S CB -0.454 62.583 63.200 -0.273 0.000 0.803 247 S HN 0.341 nan 8.310 nan 0.000 0.480 248 Y N 1.868 122.139 120.300 -0.048 0.000 2.529 248 Y HA 0.308 4.857 4.550 -0.002 0.000 0.290 248 Y C 2.032 177.919 175.900 -0.022 0.000 1.177 248 Y CA 0.228 58.300 58.100 -0.048 0.000 1.305 248 Y CB -0.058 38.352 38.460 -0.083 0.000 1.047 248 Y HN 0.515 nan 8.280 nan 0.000 0.522 249 G N -0.101 108.766 108.800 0.111 0.000 2.175 249 G HA2 -0.266 3.692 3.960 -0.003 0.000 0.244 249 G HA3 -0.266 3.692 3.960 -0.003 0.000 0.244 249 G C -0.200 174.768 174.900 0.114 0.000 0.982 249 G CA -0.296 44.858 45.100 0.090 0.000 0.641 249 G HN 0.097 nan 8.290 nan 0.000 0.527 250 L N 0.713 122.035 121.223 0.166 0.000 2.397 250 L HA 0.678 5.017 4.340 -0.003 0.000 0.271 250 L C 1.026 178.068 176.870 0.287 0.000 1.148 250 L CA 0.133 55.110 54.840 0.227 0.000 0.825 250 L CB 0.828 43.068 42.059 0.301 0.000 1.117 250 L HN 0.255 nan 8.230 nan 0.000 0.456 251 R N 1.176 121.739 120.500 0.104 0.000 2.670 251 R HA 0.407 4.745 4.340 -0.003 0.000 0.289 251 R C -0.763 175.147 176.300 -0.651 0.000 0.965 251 R CA -0.883 55.147 56.100 -0.117 0.000 0.899 251 R CB 1.725 31.977 30.300 -0.080 0.000 1.173 251 R HN 0.545 nan 8.270 nan 0.000 0.456 252 E N 0.976 120.558 120.200 -1.030 0.000 2.360 252 E HA 0.303 4.652 4.350 -0.003 0.000 0.269 252 E C -0.361 175.945 176.600 -0.490 0.000 1.022 252 E CA -0.086 55.573 56.400 -1.235 0.000 0.887 252 E CB 0.818 30.057 29.700 -0.768 0.000 0.990 252 E HN 0.722 nan 8.360 nan 0.000 0.426 253 G N 2.149 110.741 108.800 -0.346 0.000 3.107 253 G HA2 0.811 4.770 3.960 -0.003 0.000 0.233 253 G HA3 0.811 4.770 3.960 -0.003 0.000 0.233 253 G C -1.111 173.743 174.900 -0.075 0.000 1.168 253 G CA -0.121 44.887 45.100 -0.154 0.000 0.801 253 G HN 0.866 nan 8.290 nan 0.000 0.605 254 A N -2.177 120.628 122.820 -0.026 0.000 2.351 254 A HA 0.495 4.813 4.320 -0.003 0.000 0.296 254 A C 0.601 178.197 177.584 0.020 0.000 1.028 254 A CA 0.224 52.268 52.037 0.011 0.000 0.575 254 A CB -0.574 18.434 19.000 0.014 0.000 1.461 254 A HN 0.406 nan 8.150 nan 0.000 0.589 255 N N 0.447 119.164 118.700 0.028 0.000 2.149 255 N HA -0.165 4.574 4.740 -0.003 0.000 0.188 255 N C 1.985 177.504 175.510 0.016 0.000 1.019 255 N CA 1.863 54.928 53.050 0.025 0.000 0.857 255 N CB -0.058 38.444 38.487 0.026 0.000 0.997 255 N HN 0.673 nan 8.380 nan 0.000 0.426 256 S N 0.228 115.935 115.700 0.011 0.000 2.348 256 S HA -0.128 4.340 4.470 -0.003 0.000 0.221 256 S C 0.728 175.330 174.600 0.002 0.000 1.033 256 S CA 1.027 59.230 58.200 0.006 0.000 1.010 256 S CB 0.146 63.348 63.200 0.004 0.000 0.891 256 S HN 0.342 nan 8.310 nan 0.000 0.442 257 E N 1.123 121.321 120.200 -0.003 0.000 2.621 257 E HA 0.382 4.731 4.350 -0.003 0.000 0.263 257 E C -2.976 173.617 176.600 -0.012 0.000 1.033 257 E CA -2.371 54.024 56.400 -0.007 0.000 0.778 257 E CB 1.563 31.256 29.700 -0.013 0.000 1.426 257 E HN 0.232 nan 8.360 nan 0.000 0.394 258 P HA 0.074 nan 4.420 nan 0.000 0.267 258 P C -0.425 176.872 177.300 -0.005 0.000 1.205 258 P CA 0.178 63.282 63.100 0.008 0.000 0.765 258 P CB 0.986 32.704 31.700 0.030 0.000 0.828 259 R N 2.226 122.711 120.500 -0.025 0.000 2.845 259 R HA 0.297 4.636 4.340 -0.003 0.000 0.112 259 R C 0.727 177.030 176.300 0.005 0.000 1.012 259 R CA -0.356 55.723 56.100 -0.036 0.000 0.744 259 R CB -0.047 30.191 30.300 -0.104 0.000 0.926 259 R HN 0.230 nan 8.270 nan 0.000 0.376 260 E N -0.126 120.068 120.200 -0.010 0.000 2.447 260 E HA 0.155 4.503 4.350 -0.003 0.000 0.204 260 E C -0.616 176.107 176.600 0.205 0.000 0.977 260 E CA 0.229 56.689 56.400 0.101 0.000 0.950 260 E CB 0.454 30.231 29.700 0.129 0.000 0.975 260 E HN 0.247 nan 8.360 nan 0.000 0.496 261 F N -1.015 118.971 119.950 0.060 0.000 2.662 261 F HA 0.705 5.230 4.527 -0.003 0.000 0.312 261 F C -1.148 174.700 175.800 0.080 0.000 1.113 261 F CA -1.883 56.158 58.000 0.068 0.000 0.951 261 F CB 0.991 40.017 39.000 0.043 0.000 1.344 261 F HN -0.240 nan 8.300 nan 0.000 0.462 262 V N 0.411 120.584 119.914 0.431 0.000 3.049 262 V HA 0.940 5.058 4.120 -0.003 0.000 0.309 262 V C -1.109 175.207 176.094 0.369 0.000 1.148 262 V CA -0.634 61.847 62.300 0.302 0.000 0.990 262 V CB 0.888 32.832 31.823 0.202 0.000 1.039 262 V HN 1.723 nan 8.190 nan 0.000 0.430 263 V N -0.181 119.903 119.914 0.283 0.000 2.925 263 V HA 0.921 5.039 4.120 -0.003 0.000 0.311 263 V C -0.890 175.302 176.094 0.163 0.000 1.104 263 V CA -0.304 62.139 62.300 0.238 0.000 0.954 263 V CB 1.764 33.722 31.823 0.225 0.000 1.022 263 V HN 1.314 nan 8.190 nan 0.000 0.427 264 E N 2.087 122.367 120.200 0.133 0.000 2.356 264 E HA 0.480 4.828 4.350 -0.003 0.000 0.275 264 E C -1.164 175.436 176.600 0.000 0.000 0.904 264 E CA -0.963 55.473 56.400 0.060 0.000 0.757 264 E CB 2.395 32.128 29.700 0.056 0.000 1.232 264 E HN 0.822 nan 8.360 nan 0.000 0.442 265 K N 1.812 122.167 120.400 -0.076 0.000 2.339 265 K HA 0.223 4.541 4.320 -0.003 0.000 0.286 265 K C 0.492 176.969 176.600 -0.205 0.000 1.050 265 K CA 0.271 56.459 56.287 -0.164 0.000 0.956 265 K CB 1.153 33.530 32.500 -0.205 0.000 0.990 265 K HN 0.558 nan 8.250 nan 0.000 0.475 266 A N 4.558 127.250 122.820 -0.213 0.000 2.121 266 A HA -0.007 4.311 4.320 -0.003 0.000 0.218 266 A C 0.288 177.877 177.584 0.008 0.000 1.154 266 A CA 1.035 53.009 52.037 -0.104 0.000 0.679 266 A CB -0.611 18.393 19.000 0.007 0.000 0.795 266 A HN 0.746 nan 8.150 nan 0.000 0.458 267 F N -5.724 114.129 119.950 -0.161 0.000 2.878 267 F HA 0.529 5.055 4.527 -0.003 0.000 0.322 267 F C -1.318 174.416 175.800 -0.111 0.000 1.154 267 F CA -1.606 56.295 58.000 -0.165 0.000 0.896 267 F CB 0.665 39.570 39.000 -0.158 0.000 1.313 267 F HN -0.216 nan 8.300 nan 0.000 0.451 268 V N 2.246 122.202 119.914 0.071 0.000 2.481 268 V HA 0.839 4.957 4.120 -0.003 0.000 0.286 268 V C 0.640 176.835 176.094 0.168 0.000 1.042 268 V CA 0.453 62.760 62.300 0.010 0.000 0.928 268 V CB 0.269 32.092 31.823 -0.001 0.000 0.986 268 V HN 1.757 nan 8.190 nan 0.000 0.462 269 G N 4.447 113.293 108.800 0.078 0.000 2.472 269 G HA2 -0.123 3.836 3.960 -0.003 0.000 0.205 269 G HA3 -0.123 3.836 3.960 -0.003 0.000 0.205 269 G C 0.241 175.284 174.900 0.238 0.000 1.270 269 G CA 0.121 45.307 45.100 0.144 0.000 0.974 269 G HN 0.533 nan 8.290 nan 0.000 0.542 270 E N 0.636 120.978 120.200 0.237 0.000 2.060 270 E HA 0.369 4.717 4.350 -0.003 0.000 0.189 270 E C 1.463 178.263 176.600 0.332 0.000 0.974 270 E CA 1.559 58.086 56.400 0.212 0.000 0.808 270 E CB -0.195 29.568 29.700 0.104 0.000 0.768 270 E HN 2.310 nan 8.360 nan 0.000 0.453 271 G N 1.199 110.126 108.800 0.212 0.000 2.674 271 G HA2 -0.129 3.830 3.960 -0.003 0.000 0.686 271 G HA3 -0.129 3.830 3.960 -0.003 0.000 0.686 271 G C -0.313 174.489 174.900 -0.163 0.000 1.195 271 G CA -0.454 44.557 45.100 -0.149 0.000 0.776 271 G HN 0.061 nan 8.290 nan 0.000 0.654 272 I N 0.000 120.394 120.570 -0.293 0.000 2.984 272 I HA 0.000 4.168 4.170 -0.003 0.000 0.288 272 I CA 0.000 61.197 61.300 -0.172 0.000 1.566 272 I CB 0.000 37.886 38.000 -0.190 0.000 1.214 272 I HN 0.000 nan 8.210 nan 0.000 0.494