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 2x4l_1_A DATA FIRST_RESID 52 DATA SEQUENCE PWSFKDDRGT TVKLDKVPAN IVAFTGVAAA LFDYGVEVKG VFGPTTTKDG DATA SEQUENCE KPDVQAGDLD VDKVTVLGNE WGKLNVEKYA SLAPEVLITT TFDTAGTLWS DATA SEQUENCE VPEESKDKVA KLAPSVAISV FDRQLTQPLQ RMWELAESLG ADMKAKKVTD DATA SEQUENCE AKAAFDKAAA RLRAAAKAKP EIRVLAGSAS PDLFYVSGTN LSVDLEYFKA DATA SEQUENCE LGVNFVEPSE DAKKATGGWF ESLSWENVDK YPADVIIMDD RASTIQPADI DATA SEQUENCE TEGTWKQLPA VKAGQVIARS PEPILSYDKC TPLLDNLAEA IENAKKVG 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 52 P HA 0.000 nan 4.420 nan 0.000 0.216 52 P C 0.000 177.425 177.300 0.208 0.000 1.155 52 P CA 0.000 63.180 63.100 0.133 0.000 0.800 52 P CB 0.000 31.751 31.700 0.085 0.000 0.726 53 W N 1.302 122.622 121.300 0.032 0.000 2.785 53 W HA 0.681 5.341 4.660 -0.001 0.000 0.333 53 W C -1.204 175.355 176.519 0.066 0.000 1.062 53 W CA -0.297 57.076 57.345 0.046 0.000 1.233 53 W CB 2.108 31.591 29.460 0.039 0.000 1.413 53 W HN 0.478 nan 8.180 nan 0.000 0.489 54 S N 5.903 121.218 115.700 -0.642 0.000 2.541 54 S HA 0.792 5.262 4.470 -0.001 0.000 0.280 54 S C -2.057 172.038 174.600 -0.842 0.000 1.112 54 S CA -0.463 57.344 58.200 -0.655 0.000 0.925 54 S CB 0.716 63.750 63.200 -0.277 0.000 1.067 54 S HN 0.450 nan 8.310 nan 0.000 0.479 55 F N 3.487 122.879 119.950 -0.930 0.000 2.588 55 F HA 0.509 5.035 4.527 -0.002 0.000 0.314 55 F C -0.878 174.749 175.800 -0.288 0.000 1.134 55 F CA -0.593 57.078 58.000 -0.548 0.000 0.961 55 F CB 1.595 40.294 39.000 -0.502 0.000 1.239 55 F HN 0.590 nan 8.300 nan 0.000 0.448 56 K N 5.399 125.315 120.400 -0.807 0.000 2.253 56 K HA 0.283 4.602 4.320 -0.001 0.000 0.277 56 K C -0.630 175.566 176.600 -0.673 0.000 1.053 56 K CA -0.624 55.342 56.287 -0.535 0.000 0.892 56 K CB 0.515 32.785 32.500 -0.383 0.000 1.102 56 K HN 0.750 nan 8.250 nan 0.000 0.469 57 D N 2.318 122.578 120.400 -0.235 0.000 2.478 57 D HA 0.038 4.678 4.640 -0.001 0.000 0.274 57 D C 0.147 176.431 176.300 -0.027 0.000 1.234 57 D CA -0.212 53.781 54.000 -0.012 0.000 1.069 57 D CB 0.521 41.452 40.800 0.220 0.000 1.113 57 D HN 0.377 nan 8.370 nan 0.000 0.571 58 D N -1.416 119.012 120.400 0.048 0.000 2.340 58 D HA 0.052 4.691 4.640 -0.001 0.000 0.220 58 D C 1.207 177.522 176.300 0.024 0.000 1.039 58 D CA 0.191 54.204 54.000 0.021 0.000 0.866 58 D CB 0.088 40.910 40.800 0.036 0.000 0.913 58 D HN 0.335 nan 8.370 nan 0.000 0.523 59 R N -0.530 119.989 120.500 0.031 0.000 2.317 59 R HA 0.200 4.540 4.340 -0.001 0.000 0.208 59 R C 1.245 177.549 176.300 0.006 0.000 0.914 59 R CA 0.454 56.571 56.100 0.029 0.000 1.060 59 R CB 0.596 30.922 30.300 0.043 0.000 1.015 59 R HN 0.070 nan 8.270 nan 0.000 0.498 60 G N 1.433 110.222 108.800 -0.019 0.000 2.157 60 G HA2 -0.297 3.662 3.960 -0.001 0.000 0.248 60 G HA3 -0.297 3.662 3.960 -0.001 0.000 0.248 60 G C 0.261 175.135 174.900 -0.042 0.000 0.979 60 G CA 0.510 45.585 45.100 -0.040 0.000 0.650 60 G HN 0.415 nan 8.290 nan 0.000 0.529 61 T N -1.183 113.355 114.554 -0.025 0.000 2.837 61 T HA 0.638 4.987 4.350 -0.001 0.000 0.285 61 T C -0.077 174.598 174.700 -0.042 0.000 0.984 61 T CA 0.118 62.208 62.100 -0.017 0.000 1.049 61 T CB 2.220 71.099 68.868 0.018 0.000 0.947 61 T HN 0.254 nan 8.240 nan 0.000 0.472 62 T N 3.259 117.781 114.554 -0.054 0.000 2.756 62 T HA 0.465 4.815 4.350 -0.001 0.000 0.290 62 T C 0.002 174.669 174.700 -0.054 0.000 0.985 62 T CA -0.554 61.490 62.100 -0.094 0.000 0.955 62 T CB 0.785 69.586 68.868 -0.112 0.000 0.930 62 T HN 0.613 nan 8.240 nan 0.000 0.451 63 V N 5.199 125.078 119.914 -0.058 0.000 2.465 63 V HA 0.407 4.526 4.120 -0.001 0.000 0.279 63 V C 0.177 176.211 176.094 -0.100 0.000 1.045 63 V CA -0.581 61.719 62.300 -0.000 0.000 0.938 63 V CB 1.067 32.977 31.823 0.146 0.000 0.986 63 V HN 0.722 nan 8.190 nan 0.000 0.467 64 K N 6.049 126.455 120.400 0.010 0.000 2.463 64 K HA 0.715 5.034 4.320 -0.001 0.000 0.255 64 K C -1.371 175.317 176.600 0.148 0.000 0.942 64 K CA -0.535 55.766 56.287 0.024 0.000 0.814 64 K CB 2.180 34.679 32.500 -0.002 0.000 1.122 64 K HN 0.478 nan 8.250 nan 0.000 0.425 65 L N 1.428 122.810 121.223 0.265 0.000 2.323 65 L HA 0.337 4.676 4.340 -0.001 0.000 0.265 65 L C 0.375 177.360 176.870 0.192 0.000 1.012 65 L CA -0.844 54.145 54.840 0.248 0.000 0.820 65 L CB 1.758 44.016 42.059 0.331 0.000 1.334 65 L HN 0.543 nan 8.230 nan 0.000 0.427 66 D N 0.231 120.707 120.400 0.125 0.000 2.317 66 D HA -0.022 4.617 4.640 -0.001 0.000 0.211 66 D C 0.104 176.463 176.300 0.098 0.000 0.966 66 D CA 1.091 55.148 54.000 0.093 0.000 0.876 66 D CB 0.317 41.154 40.800 0.061 0.000 0.927 66 D HN 0.441 nan 8.370 nan 0.000 0.519 67 K N -1.518 118.945 120.400 0.104 0.000 2.480 67 K HA 0.522 4.842 4.320 -0.001 0.000 0.258 67 K C -0.774 175.872 176.600 0.075 0.000 0.990 67 K CA -0.956 55.378 56.287 0.078 0.000 0.857 67 K CB 1.929 34.445 32.500 0.026 0.000 1.384 67 K HN -0.348 nan 8.250 nan 0.000 0.446 68 V N 2.915 122.840 119.914 0.019 0.000 2.529 68 V HA 0.119 4.238 4.120 -0.001 0.000 0.292 68 V C -1.926 174.004 176.094 -0.273 0.000 1.028 68 V CA -1.063 61.137 62.300 -0.168 0.000 1.074 68 V CB 0.129 31.872 31.823 -0.134 0.000 0.958 68 V HN 0.743 nan 8.190 nan 0.000 0.481 69 P HA 0.140 nan 4.420 nan 0.000 0.267 69 P C 0.210 177.360 177.300 -0.250 0.000 1.209 69 P CA 0.003 62.901 63.100 -0.335 0.000 0.763 69 P CB 1.162 32.598 31.700 -0.439 0.000 0.816 70 A N 3.992 126.721 122.820 -0.152 0.000 2.030 70 A HA 0.028 4.347 4.320 -0.001 0.000 0.215 70 A C 0.713 178.244 177.584 -0.088 0.000 1.164 70 A CA 0.721 52.693 52.037 -0.109 0.000 0.697 70 A CB -0.351 18.604 19.000 -0.075 0.000 0.827 70 A HN 0.467 nan 8.150 nan 0.000 0.457 71 N N 0.625 119.274 118.700 -0.085 0.000 2.816 71 N HA 0.438 5.177 4.740 -0.001 0.000 0.236 71 N C -1.218 174.270 175.510 -0.037 0.000 1.076 71 N CA 0.028 53.047 53.050 -0.050 0.000 0.902 71 N CB 0.717 39.175 38.487 -0.048 0.000 1.149 71 N HN 0.313 nan 8.380 nan 0.000 0.506 72 I N 0.945 121.499 120.570 -0.027 0.000 2.385 72 I HA 0.345 4.514 4.170 -0.001 0.000 0.294 72 I C -0.032 176.132 176.117 0.079 0.000 0.988 72 I CA -0.886 60.414 61.300 -0.001 0.000 1.265 72 I CB 1.429 39.405 38.000 -0.040 0.000 1.388 72 I HN -0.091 nan 8.210 nan 0.000 0.480 73 V N 5.396 125.405 119.914 0.159 0.000 2.495 73 V HA 0.826 4.945 4.120 -0.001 0.000 0.298 73 V C -0.049 176.199 176.094 0.257 0.000 1.031 73 V CA -0.407 62.039 62.300 0.244 0.000 0.871 73 V CB 1.571 33.640 31.823 0.410 0.000 0.988 73 V HN 0.877 nan 8.190 nan 0.000 0.432 74 A N 3.585 126.513 122.820 0.179 0.000 2.556 74 A HA 0.818 5.138 4.320 -0.001 0.000 0.294 74 A C -0.969 176.372 177.584 -0.405 0.000 1.091 74 A CA -0.642 51.427 52.037 0.054 0.000 0.704 74 A CB 1.246 20.259 19.000 0.022 0.000 1.300 74 A HN 0.779 nan 8.150 nan 0.000 0.406 75 F N 1.610 121.057 119.950 -0.837 0.000 2.629 75 F HA 0.183 4.709 4.527 -0.002 0.000 0.369 75 F C 1.680 177.206 175.800 -0.456 0.000 1.125 75 F CA 1.434 58.782 58.000 -1.085 0.000 1.330 75 F CB 0.484 39.202 39.000 -0.470 0.000 1.071 75 F HN 0.685 nan 8.300 nan 0.000 0.595 76 T N 4.118 117.921 114.554 -1.252 0.000 2.653 76 T HA -0.190 4.160 4.350 -0.001 0.000 0.268 76 T C 2.010 176.385 174.700 -0.542 0.000 1.035 76 T CA 1.941 63.589 62.100 -0.753 0.000 1.154 76 T CB -0.853 67.606 68.868 -0.681 0.000 0.862 76 T HN 0.858 nan 8.240 nan 0.000 0.441 77 G N 0.473 108.872 108.800 -0.669 0.000 2.422 77 G HA2 -0.122 3.837 3.960 -0.001 0.000 0.218 77 G HA3 -0.122 3.837 3.960 -0.001 0.000 0.218 77 G C 1.673 176.604 174.900 0.052 0.000 1.140 77 G CA 0.698 45.748 45.100 -0.083 0.000 0.775 77 G HN 0.456 nan 8.290 nan 0.000 0.545 78 V N 1.296 121.279 119.914 0.116 0.000 2.379 78 V HA -0.043 4.076 4.120 -0.001 0.000 0.245 78 V C 3.276 179.393 176.094 0.038 0.000 1.044 78 V CA 1.760 64.125 62.300 0.109 0.000 1.036 78 V CB -0.620 31.296 31.823 0.155 0.000 0.664 78 V HN 0.445 nan 8.190 nan 0.000 0.453 79 A N 0.183 122.985 122.820 -0.031 0.000 1.940 79 A HA -0.150 4.169 4.320 -0.001 0.000 0.219 79 A C 2.418 180.011 177.584 0.016 0.000 1.176 79 A CA 2.113 54.141 52.037 -0.015 0.000 0.631 79 A CB -0.724 18.233 19.000 -0.071 0.000 0.814 79 A HN 0.564 nan 8.150 nan 0.000 0.446 80 A N -0.181 122.619 122.820 -0.033 0.000 1.902 80 A HA 0.159 4.478 4.320 -0.001 0.000 0.217 80 A C 2.505 180.112 177.584 0.039 0.000 1.181 80 A CA 2.097 54.121 52.037 -0.021 0.000 0.623 80 A CB -0.982 17.979 19.000 -0.064 0.000 0.818 80 A HN 1.036 nan 8.150 nan 0.000 0.443 81 A N -0.238 122.598 122.820 0.027 0.000 1.873 81 A HA -0.021 4.298 4.320 -0.001 0.000 0.215 81 A C 2.165 179.758 177.584 0.015 0.000 1.186 81 A CA 1.457 53.495 52.037 0.002 0.000 0.616 81 A CB -0.637 18.399 19.000 0.060 0.000 0.823 81 A HN 0.461 nan 8.150 nan 0.000 0.442 82 L N -2.013 119.270 121.223 0.100 0.000 2.083 82 L HA -0.169 4.171 4.340 -0.001 0.000 0.209 82 L C 2.462 179.380 176.870 0.080 0.000 1.083 82 L CA 1.510 56.429 54.840 0.132 0.000 0.752 82 L CB -0.544 41.565 42.059 0.084 0.000 0.899 82 L HN 0.511 nan 8.230 nan 0.000 0.433 83 F N 1.443 121.359 119.950 -0.057 0.000 2.120 83 F HA -0.290 4.236 4.527 -0.001 0.000 0.300 83 F C 2.066 177.796 175.800 -0.115 0.000 1.095 83 F CA 1.838 59.795 58.000 -0.071 0.000 1.249 83 F CB -0.168 38.789 39.000 -0.072 0.000 0.995 83 F HN 0.127 nan 8.300 nan 0.000 0.480 84 D N -1.264 119.081 120.400 -0.092 0.000 2.310 84 D HA -0.152 4.487 4.640 -0.001 0.000 0.212 84 D C 1.101 177.127 176.300 -0.458 0.000 0.965 84 D CA 1.031 54.854 54.000 -0.295 0.000 0.879 84 D CB -0.295 40.279 40.800 -0.375 0.000 0.921 84 D HN 0.389 nan 8.370 nan 0.000 0.510 85 Y N -0.499 119.725 120.300 -0.127 0.000 2.524 85 Y HA 0.351 4.901 4.550 -0.001 0.000 0.266 85 Y C 1.712 177.486 175.900 -0.210 0.000 1.180 85 Y CA -0.384 57.610 58.100 -0.178 0.000 1.244 85 Y CB 0.240 38.592 38.460 -0.181 0.000 1.125 85 Y HN -0.062 nan 8.280 nan 0.000 0.524 86 G N 0.466 109.157 108.800 -0.182 0.000 2.176 86 G HA2 -0.245 3.715 3.960 -0.001 0.000 0.252 86 G HA3 -0.245 3.715 3.960 -0.001 0.000 0.252 86 G C -0.375 174.432 174.900 -0.156 0.000 1.024 86 G CA 0.295 45.249 45.100 -0.242 0.000 0.755 86 G HN 0.146 nan 8.290 nan 0.000 0.507 87 V N 0.895 120.749 119.914 -0.100 0.000 2.347 87 V HA 0.458 4.577 4.120 -0.001 0.000 0.280 87 V C 0.607 176.683 176.094 -0.029 0.000 1.021 87 V CA -0.525 61.739 62.300 -0.059 0.000 0.847 87 V CB 1.686 33.490 31.823 -0.031 0.000 0.990 87 V HN 0.509 nan 8.190 nan 0.000 0.444 88 E N 4.718 124.902 120.200 -0.026 0.000 2.343 88 E HA 0.518 4.867 4.350 -0.001 0.000 0.269 88 E C -0.621 175.990 176.600 0.019 0.000 1.047 88 E CA -0.483 55.933 56.400 0.027 0.000 0.874 88 E CB 1.945 31.655 29.700 0.016 0.000 1.033 88 E HN 0.578 nan 8.360 nan 0.000 0.409 89 V N 1.764 121.705 119.914 0.045 0.000 2.881 89 V HA 0.419 4.539 4.120 -0.001 0.000 0.316 89 V C 0.494 176.607 176.094 0.031 0.000 1.070 89 V CA -0.724 61.593 62.300 0.028 0.000 0.976 89 V CB 1.912 33.755 31.823 0.033 0.000 1.038 89 V HN 0.715 nan 8.190 nan 0.000 0.446 90 K N 2.103 122.523 120.400 0.032 0.000 2.242 90 K HA 0.354 4.673 4.320 -0.001 0.000 0.200 90 K C 0.705 177.336 176.600 0.052 0.000 1.050 90 K CA 1.121 57.428 56.287 0.033 0.000 0.981 90 K CB 0.658 33.172 32.500 0.023 0.000 0.795 90 K HN 0.991 nan 8.250 nan 0.000 0.477 91 G N 0.917 109.767 108.800 0.083 0.000 2.659 91 G HA2 0.511 4.470 3.960 -0.001 0.000 0.296 91 G HA3 0.511 4.470 3.960 -0.001 0.000 0.296 91 G C -1.075 173.892 174.900 0.112 0.000 1.369 91 G CA -0.528 44.637 45.100 0.108 0.000 0.937 91 G HN -0.052 nan 8.290 nan 0.000 0.485 92 V N -1.238 118.727 119.914 0.086 0.000 3.040 92 V HA 0.964 5.083 4.120 -0.001 0.000 0.312 92 V C -1.004 175.159 176.094 0.116 0.000 1.115 92 V CA -1.454 60.851 62.300 0.008 0.000 0.998 92 V CB 1.477 33.224 31.823 -0.125 0.000 1.042 92 V HN 1.238 nan 8.190 nan 0.000 0.433 93 F N -0.055 119.842 119.950 -0.088 0.000 2.588 93 F HA 1.061 5.587 4.527 -0.001 0.000 0.314 93 F C -0.036 175.694 175.800 -0.116 0.000 1.134 93 F CA -0.084 57.862 58.000 -0.090 0.000 0.961 93 F CB 1.593 40.539 39.000 -0.091 0.000 1.239 93 F HN 1.435 nan 8.300 nan 0.000 0.448 94 G N 2.030 110.802 108.800 -0.047 0.000 2.361 94 G HA2 0.281 4.241 3.960 -0.001 0.000 0.331 94 G HA3 0.281 4.241 3.960 -0.001 0.000 0.331 94 G C -3.611 171.232 174.900 -0.096 0.000 1.324 94 G CA -1.245 43.796 45.100 -0.099 0.000 0.984 94 G HN 0.499 nan 8.290 nan 0.000 0.586 95 P HA 0.288 nan 4.420 nan 0.000 0.261 95 P C 0.372 177.612 177.300 -0.100 0.000 1.203 95 P CA 0.653 63.737 63.100 -0.026 0.000 0.767 95 P CB 0.903 32.625 31.700 0.037 0.000 0.785 96 T N -0.031 114.474 114.554 -0.082 0.000 3.125 96 T HA 0.107 4.457 4.350 -0.001 0.000 0.252 96 T C 0.618 175.273 174.700 -0.075 0.000 0.981 96 T CA 0.512 62.550 62.100 -0.103 0.000 1.069 96 T CB 0.155 68.961 68.868 -0.104 0.000 1.091 96 T HN 0.463 nan 8.240 nan 0.000 0.460 97 T N 1.466 115.990 114.554 -0.050 0.000 2.916 97 T HA 0.642 4.991 4.350 -0.001 0.000 0.292 97 T C -0.011 174.674 174.700 -0.025 0.000 1.055 97 T CA -0.695 61.381 62.100 -0.040 0.000 1.009 97 T CB 1.850 70.697 68.868 -0.035 0.000 1.118 97 T HN 0.230 nan 8.240 nan 0.000 0.497 98 T N -0.699 113.842 114.554 -0.022 0.000 2.824 98 T HA 0.396 4.745 4.350 -0.001 0.000 0.277 98 T C 1.101 175.794 174.700 -0.012 0.000 0.975 98 T CA -0.906 61.187 62.100 -0.013 0.000 0.966 98 T CB 0.647 69.508 68.868 -0.011 0.000 1.054 98 T HN 0.651 nan 8.240 nan 0.000 0.533 99 K N 0.153 120.549 120.400 -0.008 0.000 2.362 99 K HA -0.062 4.257 4.320 -0.001 0.000 0.200 99 K C 0.925 177.520 176.600 -0.008 0.000 1.046 99 K CA 1.012 57.295 56.287 -0.007 0.000 0.952 99 K CB -0.065 32.432 32.500 -0.005 0.000 0.753 99 K HN 0.580 nan 8.250 nan 0.000 0.466 100 D N -0.196 120.198 120.400 -0.009 0.000 2.340 100 D HA 0.018 4.658 4.640 -0.001 0.000 0.220 100 D C 1.122 177.415 176.300 -0.012 0.000 1.039 100 D CA 0.655 54.650 54.000 -0.009 0.000 0.866 100 D CB 0.736 41.531 40.800 -0.008 0.000 0.913 100 D HN 0.390 nan 8.370 nan 0.000 0.523 101 G N 1.120 109.911 108.800 -0.015 0.000 2.176 101 G HA2 -0.241 3.718 3.960 -0.001 0.000 0.253 101 G HA3 -0.241 3.718 3.960 -0.001 0.000 0.253 101 G C 0.436 175.322 174.900 -0.024 0.000 0.979 101 G CA -0.173 44.916 45.100 -0.019 0.000 0.641 101 G HN 0.137 nan 8.290 nan 0.000 0.530 102 K N 0.711 121.098 120.400 -0.023 0.000 2.126 102 K HA 0.425 4.744 4.320 -0.001 0.000 0.257 102 K C -2.483 174.095 176.600 -0.037 0.000 1.007 102 K CA -1.842 54.428 56.287 -0.028 0.000 0.928 102 K CB 0.627 33.114 32.500 -0.021 0.000 1.013 102 K HN 0.038 nan 8.250 nan 0.000 0.473 103 P HA -0.007 nan 4.420 nan 0.000 0.268 103 P C -0.456 176.814 177.300 -0.050 0.000 1.204 103 P CA 0.020 63.081 63.100 -0.065 0.000 0.768 103 P CB 0.363 32.010 31.700 -0.087 0.000 0.842 104 D N 1.466 121.834 120.400 -0.053 0.000 2.368 104 D HA -0.065 4.574 4.640 -0.001 0.000 0.240 104 D C 1.371 177.650 176.300 -0.034 0.000 1.169 104 D CA -0.058 53.920 54.000 -0.037 0.000 0.906 104 D CB 0.764 41.539 40.800 -0.042 0.000 1.187 104 D HN 0.048 nan 8.370 nan 0.000 0.435 105 V N 2.118 122.026 119.914 -0.009 0.000 2.469 105 V HA -0.250 3.870 4.120 -0.001 0.000 0.251 105 V C 1.621 177.713 176.094 -0.003 0.000 1.064 105 V CA 1.952 64.254 62.300 0.003 0.000 1.066 105 V CB -0.470 31.371 31.823 0.029 0.000 0.667 105 V HN 0.628 nan 8.190 nan 0.000 0.461 106 Q N -0.635 119.158 119.800 -0.010 0.000 2.482 106 Q HA 0.109 4.449 4.340 -0.001 0.000 0.209 106 Q C 1.969 177.909 176.000 -0.101 0.000 0.961 106 Q CA 0.859 56.645 55.803 -0.027 0.000 0.945 106 Q CB -0.087 28.638 28.738 -0.020 0.000 1.012 106 Q HN 0.755 nan 8.270 nan 0.000 0.515 107 A N 0.415 123.169 122.820 -0.110 0.000 2.218 107 A HA 0.317 4.637 4.320 -0.001 0.000 0.209 107 A C 1.342 178.837 177.584 -0.149 0.000 1.168 107 A CA 0.720 52.667 52.037 -0.151 0.000 0.804 107 A CB -0.313 18.596 19.000 -0.151 0.000 0.834 107 A HN 0.412 nan 8.150 nan 0.000 0.482 108 G N 0.338 109.080 108.800 -0.098 0.000 2.651 108 G HA2 -0.357 3.603 3.960 -0.001 0.000 0.315 108 G HA3 -0.357 3.603 3.960 -0.001 0.000 0.315 108 G C 0.282 175.091 174.900 -0.151 0.000 1.258 108 G CA 0.585 45.634 45.100 -0.086 0.000 1.002 108 G HN 0.352 nan 8.290 nan 0.000 0.551 109 D N 0.563 120.835 120.400 -0.214 0.000 2.368 109 D HA 0.273 4.912 4.640 -0.001 0.000 0.218 109 D C 1.080 176.843 176.300 -0.895 0.000 1.112 109 D CA -0.310 53.487 54.000 -0.338 0.000 0.834 109 D CB 0.178 40.932 40.800 -0.076 0.000 0.953 109 D HN 0.265 nan 8.370 nan 0.000 0.505 110 L N 1.707 122.425 121.223 -0.842 0.000 2.506 110 L HA -0.034 4.305 4.340 -0.001 0.000 0.281 110 L C 0.436 176.941 176.870 -0.609 0.000 1.228 110 L CA 0.290 54.569 54.840 -0.936 0.000 0.850 110 L CB 0.526 42.336 42.059 -0.415 0.000 1.110 110 L HN -0.181 nan 8.230 nan 0.000 0.496 111 D N 2.814 122.938 120.400 -0.460 0.000 2.416 111 D HA 0.041 4.680 4.640 -0.001 0.000 0.240 111 D C 1.116 177.336 176.300 -0.132 0.000 1.250 111 D CA 0.192 54.077 54.000 -0.192 0.000 0.967 111 D CB 0.540 41.307 40.800 -0.055 0.000 1.059 111 D HN 0.387 nan 8.370 nan 0.000 0.512 112 V N 1.246 121.079 119.914 -0.135 0.000 2.759 112 V HA -0.101 4.018 4.120 -0.001 0.000 0.256 112 V C 1.627 177.684 176.094 -0.062 0.000 1.080 112 V CA 1.583 63.823 62.300 -0.100 0.000 1.101 112 V CB -0.402 31.361 31.823 -0.100 0.000 0.698 112 V HN 0.329 nan 8.190 nan 0.000 0.477 113 D N 0.776 121.145 120.400 -0.051 0.000 2.149 113 D HA -0.167 4.473 4.640 -0.001 0.000 0.201 113 D C 2.177 178.464 176.300 -0.021 0.000 0.972 113 D CA 1.590 55.572 54.000 -0.031 0.000 0.835 113 D CB -0.148 40.637 40.800 -0.024 0.000 0.966 113 D HN 0.550 nan 8.370 nan 0.000 0.476 114 K N 0.203 120.592 120.400 -0.019 0.000 2.103 114 K HA -0.025 4.294 4.320 -0.001 0.000 0.204 114 K C 0.579 177.178 176.600 -0.001 0.000 1.052 114 K CA 0.711 56.996 56.287 -0.004 0.000 0.945 114 K CB 0.048 32.554 32.500 0.010 0.000 0.722 114 K HN 0.142 nan 8.250 nan 0.000 0.443 115 V N 0.345 120.253 119.914 -0.009 0.000 3.003 115 V HA 0.189 4.308 4.120 -0.001 0.000 0.305 115 V C -0.107 175.988 176.094 0.001 0.000 1.078 115 V CA -0.611 61.688 62.300 -0.001 0.000 1.083 115 V CB 1.342 33.156 31.823 -0.015 0.000 1.039 115 V HN 0.034 nan 8.190 nan 0.000 0.481 116 T N 3.147 117.711 114.554 0.018 0.000 2.743 116 T HA 0.444 4.794 4.350 -0.001 0.000 0.293 116 T C -0.121 174.597 174.700 0.030 0.000 0.945 116 T CA -0.173 61.941 62.100 0.023 0.000 1.030 116 T CB 1.000 69.891 68.868 0.037 0.000 0.912 116 T HN 0.660 nan 8.240 nan 0.000 0.483 117 V N 6.154 126.078 119.914 0.016 0.000 2.408 117 V HA 0.181 4.300 4.120 -0.001 0.000 0.267 117 V C 1.140 177.254 176.094 0.034 0.000 1.047 117 V CA -0.077 62.232 62.300 0.016 0.000 0.937 117 V CB 0.768 32.587 31.823 -0.006 0.000 0.999 117 V HN 0.865 nan 8.190 nan 0.000 0.472 118 L N 4.185 125.446 121.223 0.064 0.000 2.477 118 L HA 0.441 4.781 4.340 -0.001 0.000 0.220 118 L C 1.039 177.925 176.870 0.027 0.000 1.106 118 L CA 0.667 55.539 54.840 0.052 0.000 0.851 118 L CB 0.168 42.267 42.059 0.067 0.000 0.994 118 L HN 0.791 nan 8.230 nan 0.000 0.462 119 G N -1.049 107.779 108.800 0.047 0.000 2.655 119 G HA2 0.143 4.102 3.960 -0.001 0.000 0.296 119 G HA3 0.143 4.102 3.960 -0.001 0.000 0.296 119 G C -1.101 173.816 174.900 0.028 0.000 1.485 119 G CA -0.427 44.689 45.100 0.027 0.000 0.869 119 G HN -0.197 nan 8.290 nan 0.000 0.540 120 N N 0.173 118.881 118.700 0.013 0.000 2.351 120 N HA 0.192 4.932 4.740 -0.001 0.000 0.254 120 N C -0.028 175.493 175.510 0.018 0.000 1.241 120 N CA 0.075 53.127 53.050 0.002 0.000 0.883 120 N CB 0.461 38.945 38.487 -0.004 0.000 1.202 120 N HN 0.854 nan 8.380 nan 0.000 0.512 121 E N -1.893 118.333 120.200 0.043 0.000 2.437 121 E HA 0.101 4.450 4.350 -0.001 0.000 0.280 121 E C -1.223 175.461 176.600 0.141 0.000 1.044 121 E CA -1.032 55.422 56.400 0.090 0.000 0.826 121 E CB 0.742 30.490 29.700 0.081 0.000 1.358 121 E HN 0.012 nan 8.360 nan 0.000 0.459 122 W N 1.465 122.753 121.300 -0.020 0.000 2.193 122 W HA 0.361 5.020 4.660 -0.002 0.000 0.338 122 W C 1.183 177.629 176.519 -0.122 0.000 1.310 122 W CA 2.248 59.540 57.345 -0.088 0.000 1.243 122 W CB 0.639 29.962 29.460 -0.229 0.000 1.165 122 W HN 0.959 nan 8.180 nan 0.000 0.566 123 G N 3.184 111.380 108.800 -1.006 0.000 2.160 123 G HA2 -0.250 3.709 3.960 -0.001 0.000 0.244 123 G HA3 -0.250 3.709 3.960 -0.001 0.000 0.244 123 G C -0.249 174.388 174.900 -0.438 0.000 1.022 123 G CA -0.139 44.330 45.100 -1.051 0.000 0.741 123 G HN 0.378 nan 8.290 nan 0.000 0.508 124 K N -0.473 119.767 120.400 -0.267 0.000 2.471 124 K HA 0.707 5.026 4.320 -0.001 0.000 0.252 124 K C -0.933 175.579 176.600 -0.147 0.000 0.938 124 K CA -0.711 55.480 56.287 -0.159 0.000 0.796 124 K CB 2.552 35.011 32.500 -0.067 0.000 1.161 124 K HN 0.385 nan 8.250 nan 0.000 0.425 125 L N 3.236 124.340 121.223 -0.198 0.000 2.680 125 L HA 0.242 4.581 4.340 -0.001 0.000 0.260 125 L C -1.079 175.677 176.870 -0.190 0.000 0.975 125 L CA -0.480 54.204 54.840 -0.259 0.000 0.920 125 L CB 1.283 42.996 42.059 -0.577 0.000 1.234 125 L HN 0.578 nan 8.230 nan 0.000 0.429 126 N N 3.495 122.136 118.700 -0.098 0.000 2.431 126 N HA 0.072 4.812 4.740 -0.001 0.000 0.265 126 N C 0.770 176.271 175.510 -0.016 0.000 1.184 126 N CA 0.010 53.029 53.050 -0.051 0.000 0.943 126 N CB 1.821 40.297 38.487 -0.018 0.000 1.080 126 N HN 0.526 nan 8.380 nan 0.000 0.477 127 V N 4.419 124.324 119.914 -0.014 0.000 2.453 127 V HA -0.161 3.958 4.120 -0.001 0.000 0.247 127 V C 2.020 178.165 176.094 0.085 0.000 1.048 127 V CA 1.514 63.849 62.300 0.057 0.000 1.049 127 V CB -0.400 31.436 31.823 0.022 0.000 0.672 127 V HN 0.679 nan 8.190 nan 0.000 0.457 128 E N 0.230 120.451 120.200 0.035 0.000 2.077 128 E HA -0.267 4.082 4.350 -0.001 0.000 0.193 128 E C 2.198 178.815 176.600 0.030 0.000 0.989 128 E CA 1.322 57.735 56.400 0.021 0.000 0.800 128 E CB -0.128 29.576 29.700 0.006 0.000 0.746 128 E HN 0.357 nan 8.360 nan 0.000 0.452 129 K N 0.360 120.786 120.400 0.043 0.000 2.155 129 K HA -0.163 4.156 4.320 -0.001 0.000 0.203 129 K C 1.898 178.553 176.600 0.093 0.000 1.052 129 K CA 0.806 57.121 56.287 0.048 0.000 0.948 129 K CB -0.363 32.162 32.500 0.042 0.000 0.728 129 K HN 0.117 nan 8.250 nan 0.000 0.448 130 Y N 0.606 120.885 120.300 -0.035 0.000 2.145 130 Y HA -0.137 4.412 4.550 -0.001 0.000 0.286 130 Y C 1.910 177.794 175.900 -0.026 0.000 1.145 130 Y CA 1.555 59.634 58.100 -0.035 0.000 1.148 130 Y CB -0.914 37.505 38.460 -0.068 0.000 0.981 130 Y HN 0.090 nan 8.280 nan 0.000 0.507 131 A N -0.176 122.572 122.820 -0.121 0.000 1.940 131 A HA -0.235 4.084 4.320 -0.001 0.000 0.219 131 A C 2.494 179.992 177.584 -0.143 0.000 1.176 131 A CA 2.404 54.317 52.037 -0.206 0.000 0.631 131 A CB -1.446 17.496 19.000 -0.098 0.000 0.814 131 A HN 0.627 nan 8.150 nan 0.000 0.446 132 S N -0.174 115.485 115.700 -0.069 0.000 2.469 132 S HA -0.035 4.434 4.470 -0.001 0.000 0.238 132 S C 1.503 176.072 174.600 -0.052 0.000 0.998 132 S CA 1.301 59.473 58.200 -0.047 0.000 0.957 132 S CB -0.629 62.560 63.200 -0.018 0.000 0.764 132 S HN 0.486 nan 8.310 nan 0.000 0.514 133 L N 0.888 122.070 121.223 -0.068 0.000 2.599 133 L HA 0.344 4.683 4.340 -0.001 0.000 0.230 133 L C 1.425 178.242 176.870 -0.088 0.000 1.141 133 L CA 0.188 54.996 54.840 -0.053 0.000 0.877 133 L CB -0.960 41.097 42.059 -0.005 0.000 1.009 133 L HN 0.456 nan 8.230 nan 0.000 0.447 134 A N 0.352 123.095 122.820 -0.128 0.000 2.560 134 A HA -0.142 4.177 4.320 -0.001 0.000 0.299 134 A C -2.000 175.501 177.584 -0.138 0.000 1.484 134 A CA -0.238 51.724 52.037 -0.126 0.000 0.749 134 A CB -1.936 17.018 19.000 -0.077 0.000 1.072 134 A HN 0.273 nan 8.150 nan 0.000 0.426 135 P HA 0.228 nan 4.420 nan 0.000 0.271 135 P C 0.438 177.678 177.300 -0.100 0.000 1.216 135 P CA 0.232 63.230 63.100 -0.171 0.000 0.776 135 P CB 0.812 32.290 31.700 -0.370 0.000 0.881 136 E N 0.533 120.705 120.200 -0.047 0.000 2.372 136 E HA 0.207 4.556 4.350 -0.001 0.000 0.201 136 E C 0.049 176.653 176.600 0.008 0.000 0.938 136 E CA 0.056 56.436 56.400 -0.033 0.000 0.944 136 E CB 0.875 30.534 29.700 -0.068 0.000 0.937 136 E HN 0.167 nan 8.360 nan 0.000 0.495 137 V N 0.980 120.912 119.914 0.030 0.000 3.077 137 V HA 0.354 4.474 4.120 -0.001 0.000 0.299 137 V C -2.037 174.151 176.094 0.156 0.000 1.276 137 V CA -0.895 61.463 62.300 0.096 0.000 0.993 137 V CB 2.082 33.924 31.823 0.031 0.000 1.076 137 V HN 0.081 nan 8.190 nan 0.000 0.434 138 L N 6.453 127.803 121.223 0.212 0.000 2.329 138 L HA 0.759 5.099 4.340 -0.001 0.000 0.279 138 L C -1.125 175.883 176.870 0.231 0.000 1.014 138 L CA -0.349 54.642 54.840 0.251 0.000 0.814 138 L CB 1.421 43.619 42.059 0.233 0.000 1.257 138 L HN 0.667 nan 8.230 nan 0.000 0.424 139 I N 4.377 125.092 120.570 0.242 0.000 2.466 139 I HA 0.517 4.686 4.170 -0.001 0.000 0.289 139 I C -0.318 175.937 176.117 0.230 0.000 1.026 139 I CA -0.287 61.133 61.300 0.199 0.000 1.078 139 I CB 2.104 40.181 38.000 0.128 0.000 1.249 139 I HN 0.592 nan 8.210 nan 0.000 0.429 140 T N 2.708 117.398 114.554 0.226 0.000 2.671 140 T HA 0.533 4.883 4.350 -0.001 0.000 0.300 140 T C -0.466 174.330 174.700 0.161 0.000 1.238 140 T CA -0.280 61.959 62.100 0.233 0.000 1.020 140 T CB 1.814 70.876 68.868 0.323 0.000 1.503 140 T HN 0.740 nan 8.240 nan 0.000 0.497 141 T N -0.579 114.043 114.554 0.114 0.000 2.897 141 T HA 0.709 5.059 4.350 -0.001 0.000 0.278 141 T C -0.187 174.524 174.700 0.019 0.000 0.981 141 T CA -0.633 61.456 62.100 -0.019 0.000 0.973 141 T CB 1.389 70.139 68.868 -0.198 0.000 1.092 141 T HN 0.681 nan 8.240 nan 0.000 0.543 142 T N -0.365 114.106 114.554 -0.138 0.000 2.952 142 T HA 0.555 4.905 4.350 -0.001 0.000 0.305 142 T C -1.151 173.420 174.700 -0.215 0.000 1.064 142 T CA -0.750 61.337 62.100 -0.022 0.000 1.008 142 T CB 0.770 69.670 68.868 0.054 0.000 1.078 142 T HN 0.530 nan 8.240 nan 0.000 0.459 143 F N 2.944 122.843 119.950 -0.085 0.000 2.654 143 F HA 0.339 4.865 4.527 -0.000 0.000 0.303 143 F C 0.544 176.204 175.800 -0.232 0.000 1.099 143 F CA -0.635 57.307 58.000 -0.096 0.000 1.270 143 F CB 0.671 39.463 39.000 -0.347 0.000 1.024 143 F HN 0.607 nan 8.300 nan 0.000 0.548 144 D N -3.347 116.938 120.400 -0.193 0.000 2.626 144 D HA 0.171 4.810 4.640 -0.001 0.000 0.278 144 D C 0.648 176.730 176.300 -0.364 0.000 1.211 144 D CA -0.602 53.038 54.000 -0.599 0.000 0.903 144 D CB 0.654 41.298 40.800 -0.260 0.000 1.408 144 D HN -0.281 nan 8.370 nan 0.000 0.454 145 T N -0.244 114.110 114.554 -0.334 0.000 2.788 145 T HA -0.027 4.322 4.350 -0.001 0.000 0.268 145 T C 1.772 176.469 174.700 -0.005 0.000 1.044 145 T CA 1.968 64.052 62.100 -0.027 0.000 1.139 145 T CB -0.465 68.428 68.868 0.041 0.000 0.867 145 T HN 0.616 nan 8.240 nan 0.000 0.454 146 A N 0.533 123.338 122.820 -0.026 0.000 2.125 146 A HA 0.342 4.661 4.320 -0.001 0.000 0.219 146 A C 2.033 179.631 177.584 0.024 0.000 1.156 146 A CA 1.291 53.332 52.037 0.006 0.000 0.671 146 A CB -1.043 17.963 19.000 0.009 0.000 0.794 146 A HN 0.834 nan 8.150 nan 0.000 0.459 147 G N -1.301 107.515 108.800 0.026 0.000 2.160 147 G HA2 -0.238 3.721 3.960 -0.001 0.000 0.251 147 G HA3 -0.238 3.721 3.960 -0.001 0.000 0.251 147 G C 0.311 175.255 174.900 0.073 0.000 1.008 147 G CA 0.404 45.535 45.100 0.051 0.000 0.724 147 G HN 0.681 nan 8.290 nan 0.000 0.514 148 T N 1.156 115.759 114.554 0.082 0.000 2.866 148 T HA 0.266 4.615 4.350 -0.001 0.000 0.293 148 T C 1.184 175.985 174.700 0.168 0.000 1.005 148 T CA 0.161 62.330 62.100 0.115 0.000 1.162 148 T CB 0.560 69.514 68.868 0.143 0.000 0.968 148 T HN 0.360 nan 8.240 nan 0.000 0.530 149 L N 4.187 125.491 121.223 0.135 0.000 2.456 149 L HA 0.162 4.501 4.340 -0.001 0.000 0.277 149 L C 0.877 177.884 176.870 0.228 0.000 1.124 149 L CA -0.446 54.494 54.840 0.167 0.000 0.880 149 L CB 0.232 42.354 42.059 0.105 0.000 1.192 149 L HN 0.663 nan 8.230 nan 0.000 0.463 150 W N 5.093 126.431 121.300 0.064 0.000 2.322 150 W HA -0.057 4.603 4.660 -0.000 0.000 0.328 150 W C 1.098 177.564 176.519 -0.088 0.000 1.395 150 W CA 0.734 58.107 57.345 0.047 0.000 1.267 150 W CB 0.912 30.391 29.460 0.032 0.000 1.259 150 W HN 0.807 nan 8.180 nan 0.000 0.560 151 S N 2.948 118.226 115.700 -0.702 0.000 2.857 151 S HA -0.226 4.243 4.470 -0.001 0.000 0.268 151 S C -0.206 174.062 174.600 -0.553 0.000 1.297 151 S CA 0.865 58.383 58.200 -1.136 0.000 1.280 151 S CB -1.396 61.457 63.200 -0.578 0.000 1.562 151 S HN 0.366 nan 8.310 nan 0.000 0.661 152 V N 3.711 123.420 119.914 -0.342 0.000 2.488 152 V HA 0.321 4.441 4.120 -0.001 0.000 0.277 152 V C -1.864 173.969 176.094 -0.435 0.000 1.046 152 V CA -1.259 60.791 62.300 -0.417 0.000 0.986 152 V CB 0.796 32.445 31.823 -0.291 0.000 0.989 152 V HN 0.233 nan 8.190 nan 0.000 0.475 153 P HA 0.040 nan 4.420 nan 0.000 0.264 153 P C 0.639 177.794 177.300 -0.242 0.000 1.193 153 P CA 0.145 63.030 63.100 -0.358 0.000 0.763 153 P CB 0.759 32.289 31.700 -0.282 0.000 0.810 154 E N 3.658 123.742 120.200 -0.194 0.000 2.118 154 E HA -0.238 4.111 4.350 -0.001 0.000 0.195 154 E C 1.518 178.066 176.600 -0.086 0.000 0.992 154 E CA 1.417 57.753 56.400 -0.108 0.000 0.804 154 E CB -0.236 29.432 29.700 -0.055 0.000 0.741 154 E HN 0.497 nan 8.360 nan 0.000 0.458 155 E N -0.181 119.966 120.200 -0.089 0.000 2.478 155 E HA -0.074 4.275 4.350 -0.001 0.000 0.198 155 E C 0.907 177.464 176.600 -0.072 0.000 1.046 155 E CA 1.182 57.543 56.400 -0.066 0.000 0.870 155 E CB 0.102 29.767 29.700 -0.057 0.000 0.818 155 E HN 0.262 nan 8.360 nan 0.000 0.527 156 S N 0.067 115.707 115.700 -0.100 0.000 2.960 156 S HA 0.142 4.611 4.470 -0.001 0.000 0.256 156 S C 1.450 175.986 174.600 -0.106 0.000 1.017 156 S CA -0.297 57.845 58.200 -0.096 0.000 1.144 156 S CB 0.127 63.263 63.200 -0.107 0.000 1.109 156 S HN 0.283 nan 8.310 nan 0.000 0.638 157 K N 2.556 122.891 120.400 -0.109 0.000 2.147 157 K HA -0.198 4.121 4.320 -0.001 0.000 0.205 157 K C 1.461 178.024 176.600 -0.063 0.000 1.049 157 K CA 1.887 58.109 56.287 -0.108 0.000 0.936 157 K CB -0.689 31.755 32.500 -0.092 0.000 0.722 157 K HN 0.498 nan 8.250 nan 0.000 0.446 158 D N 2.055 122.430 120.400 -0.042 0.000 2.144 158 D HA -0.194 4.446 4.640 -0.001 0.000 0.200 158 D C 1.464 177.758 176.300 -0.010 0.000 0.978 158 D CA 1.236 55.225 54.000 -0.019 0.000 0.833 158 D CB -0.173 40.618 40.800 -0.014 0.000 0.961 158 D HN 0.356 nan 8.370 nan 0.000 0.470 159 K N 0.539 120.928 120.400 -0.018 0.000 2.057 159 K HA -0.039 4.281 4.320 -0.001 0.000 0.206 159 K C 2.461 179.078 176.600 0.029 0.000 1.050 159 K CA 0.907 57.194 56.287 -0.000 0.000 0.935 159 K CB -0.119 32.374 32.500 -0.011 0.000 0.715 159 K HN 0.008 nan 8.250 nan 0.000 0.439 160 V N 1.679 121.592 119.914 -0.002 0.000 2.332 160 V HA -0.269 3.851 4.120 -0.001 0.000 0.248 160 V C 2.354 178.511 176.094 0.105 0.000 1.055 160 V CA 2.108 64.429 62.300 0.034 0.000 1.038 160 V CB -0.720 30.989 31.823 -0.190 0.000 0.651 160 V HN 0.383 nan 8.190 nan 0.000 0.450 161 A N -0.592 122.251 122.820 0.039 0.000 2.070 161 A HA -0.166 4.153 4.320 -0.001 0.000 0.220 161 A C 2.181 179.805 177.584 0.066 0.000 1.159 161 A CA 1.280 53.351 52.037 0.058 0.000 0.656 161 A CB -0.337 18.682 19.000 0.031 0.000 0.800 161 A HN 0.420 nan 8.150 nan 0.000 0.453 162 K N -0.156 120.277 120.400 0.054 0.000 2.148 162 K HA 0.011 4.330 4.320 -0.001 0.000 0.204 162 K C 1.535 178.156 176.600 0.035 0.000 1.050 162 K CA 0.975 57.284 56.287 0.037 0.000 0.942 162 K CB -0.513 32.000 32.500 0.022 0.000 0.724 162 K HN 0.558 nan 8.250 nan 0.000 0.446 163 L N -0.251 121.004 121.223 0.053 0.000 2.509 163 L HA 0.115 4.454 4.340 -0.001 0.000 0.222 163 L C 0.605 177.456 176.870 -0.033 0.000 1.123 163 L CA -0.062 54.763 54.840 -0.025 0.000 0.856 163 L CB 0.153 42.137 42.059 -0.125 0.000 0.985 163 L HN -0.005 nan 8.230 nan 0.000 0.456 164 A N -0.921 121.937 122.820 0.064 0.000 2.590 164 A HA 0.588 4.907 4.320 -0.001 0.000 0.294 164 A C -2.748 174.910 177.584 0.122 0.000 1.046 164 A CA -0.910 51.174 52.037 0.079 0.000 0.684 164 A CB 0.460 19.510 19.000 0.083 0.000 1.279 164 A HN -0.214 nan 8.150 nan 0.000 0.415 165 P HA 0.424 nan 4.420 nan 0.000 0.272 165 P C -0.104 177.300 177.300 0.174 0.000 1.240 165 P CA 0.100 63.286 63.100 0.144 0.000 0.791 165 P CB 0.994 32.795 31.700 0.168 0.000 0.978 166 S N -0.650 115.151 115.700 0.168 0.000 2.600 166 S HA 0.673 5.142 4.470 -0.001 0.000 0.300 166 S C -0.687 174.037 174.600 0.207 0.000 1.087 166 S CA -0.789 57.520 58.200 0.182 0.000 0.965 166 S CB 1.341 64.628 63.200 0.146 0.000 1.089 166 S HN 0.225 nan 8.310 nan 0.000 0.496 167 V N 1.071 121.120 119.914 0.226 0.000 2.525 167 V HA 0.785 4.904 4.120 -0.001 0.000 0.299 167 V C -0.159 176.062 176.094 0.212 0.000 1.034 167 V CA -0.505 61.950 62.300 0.258 0.000 0.863 167 V CB 1.347 33.358 31.823 0.314 0.000 0.999 167 V HN 1.258 nan 8.190 nan 0.000 0.423 168 A N 6.340 129.275 122.820 0.192 0.000 2.330 168 A HA 0.885 5.204 4.320 -0.001 0.000 0.327 168 A C -0.812 176.859 177.584 0.144 0.000 1.155 168 A CA -0.531 51.596 52.037 0.151 0.000 0.803 168 A CB 0.836 19.908 19.000 0.120 0.000 1.208 168 A HN 0.605 nan 8.150 nan 0.000 0.477 169 I N 2.131 122.763 120.570 0.103 0.000 2.330 169 I HA 0.257 4.427 4.170 -0.001 0.000 0.289 169 I C 0.725 176.829 176.117 -0.022 0.000 1.001 169 I CA -0.063 61.278 61.300 0.070 0.000 1.193 169 I CB 1.128 39.170 38.000 0.069 0.000 1.345 169 I HN 0.596 nan 8.210 nan 0.000 0.461 170 S N 5.499 121.184 115.700 -0.024 0.000 2.505 170 S HA 0.330 4.799 4.470 -0.001 0.000 0.276 170 S C 0.508 175.021 174.600 -0.146 0.000 1.274 170 S CA -0.511 57.646 58.200 -0.072 0.000 1.053 170 S CB 0.444 63.646 63.200 0.003 0.000 0.919 170 S HN 0.474 nan 8.310 nan 0.000 0.490 171 V N 3.753 123.487 119.914 -0.299 0.000 2.854 171 V HA 0.551 4.671 4.120 -0.001 0.000 0.366 171 V C -0.518 175.461 176.094 -0.192 0.000 1.322 171 V CA -0.696 61.391 62.300 -0.355 0.000 1.243 171 V CB -0.756 30.703 31.823 -0.607 0.000 1.337 171 V HN 0.684 nan 8.190 nan 0.000 0.585 172 F N 2.010 121.848 119.950 -0.188 0.000 2.426 172 F HA 0.703 5.229 4.527 -0.000 0.000 0.348 172 F C 0.542 176.294 175.800 -0.079 0.000 1.124 172 F CA -0.756 57.227 58.000 -0.029 0.000 1.008 172 F CB 1.249 40.269 39.000 0.033 0.000 1.139 172 F HN 0.394 nan 8.300 nan 0.000 0.452 173 D N 3.789 123.811 120.400 -0.630 0.000 2.716 173 D HA -0.221 4.418 4.640 -0.001 0.000 0.239 173 D C -0.703 175.347 176.300 -0.417 0.000 1.125 173 D CA 1.321 54.843 54.000 -0.797 0.000 0.681 173 D CB -0.340 39.605 40.800 -1.425 0.000 1.070 173 D HN 0.929 nan 8.370 nan 0.000 0.432 174 R N -1.395 118.942 120.500 -0.271 0.000 2.728 174 R HA 0.518 4.857 4.340 -0.001 0.000 0.274 174 R C -0.849 175.369 176.300 -0.137 0.000 1.030 174 R CA -1.055 54.939 56.100 -0.176 0.000 0.876 174 R CB 0.713 30.928 30.300 -0.142 0.000 1.259 174 R HN 0.011 nan 8.270 nan 0.000 0.468 175 Q N 0.516 120.256 119.800 -0.099 0.000 2.260 175 Q HA 0.160 4.499 4.340 -0.001 0.000 0.242 175 Q C 0.770 176.680 176.000 -0.150 0.000 0.932 175 Q CA -0.573 55.183 55.803 -0.079 0.000 0.891 175 Q CB 1.559 30.302 28.738 0.008 0.000 1.222 175 Q HN 0.503 nan 8.270 nan 0.000 0.453 176 L N 2.298 123.406 121.223 -0.192 0.000 2.137 176 L HA -0.258 4.081 4.340 -0.001 0.000 0.213 176 L C 2.106 178.809 176.870 -0.278 0.000 1.085 176 L CA 2.670 57.375 54.840 -0.225 0.000 0.760 176 L CB -0.855 41.093 42.059 -0.184 0.000 0.893 176 L HN 0.956 nan 8.230 nan 0.000 0.434 177 T N -3.565 110.755 114.554 -0.389 0.000 2.881 177 T HA -0.258 4.092 4.350 -0.001 0.000 0.270 177 T C 1.685 176.281 174.700 -0.173 0.000 1.068 177 T CA 1.328 63.264 62.100 -0.274 0.000 1.131 177 T CB -0.401 68.329 68.868 -0.230 0.000 0.871 177 T HN 0.548 nan 8.240 nan 0.000 0.479 178 Q N 2.261 121.971 119.800 -0.149 0.000 1.921 178 Q HA -0.044 4.295 4.340 -0.001 0.000 0.208 178 Q C -0.492 175.451 176.000 -0.095 0.000 0.994 178 Q CA 1.968 57.709 55.803 -0.104 0.000 0.857 178 Q CB -0.824 27.858 28.738 -0.093 0.000 0.925 178 Q HN 0.390 nan 8.270 nan 0.000 0.421 179 P HA -0.175 nan 4.420 nan 0.000 0.219 179 P C 1.108 178.349 177.300 -0.099 0.000 1.146 179 P CA 1.205 64.257 63.100 -0.080 0.000 0.808 179 P CB -0.059 31.581 31.700 -0.100 0.000 0.779 180 L N 0.067 121.176 121.223 -0.189 0.000 2.017 180 L HA -0.204 4.136 4.340 -0.001 0.000 0.208 180 L C 3.064 179.820 176.870 -0.189 0.000 1.073 180 L CA 2.008 56.648 54.840 -0.334 0.000 0.745 180 L CB -1.061 40.597 42.059 -0.669 0.000 0.894 180 L HN 0.078 nan 8.230 nan 0.000 0.432 181 Q N -0.973 118.761 119.800 -0.109 0.000 2.172 181 Q HA -0.134 4.205 4.340 -0.001 0.000 0.200 181 Q C 2.173 178.208 176.000 0.059 0.000 0.964 181 Q CA 0.649 56.424 55.803 -0.047 0.000 0.855 181 Q CB -0.188 28.482 28.738 -0.113 0.000 0.918 181 Q HN 0.267 nan 8.270 nan 0.000 0.444 182 R N 0.323 120.855 120.500 0.054 0.000 2.075 182 R HA -0.048 4.292 4.340 -0.001 0.000 0.232 182 R C 2.081 178.500 176.300 0.198 0.000 1.126 182 R CA 1.553 57.741 56.100 0.145 0.000 0.963 182 R CB -0.633 29.737 30.300 0.117 0.000 0.858 182 R HN 0.387 nan 8.270 nan 0.000 0.435 183 M N 0.261 119.931 119.600 0.117 0.000 2.159 183 M HA -0.138 4.342 4.480 -0.001 0.000 0.263 183 M C 1.837 178.186 176.300 0.082 0.000 1.063 183 M CA 1.358 56.715 55.300 0.096 0.000 1.110 183 M CB -0.535 32.118 32.600 0.088 0.000 1.374 183 M HN 0.284 nan 8.290 nan 0.000 0.411 184 W N 1.383 122.594 121.300 -0.149 0.000 2.335 184 W HA -0.215 4.446 4.660 0.002 0.000 0.311 184 W C 1.615 178.022 176.519 -0.186 0.000 1.213 184 W CA 2.220 59.379 57.345 -0.310 0.000 1.274 184 W CB -0.796 28.575 29.460 -0.148 0.000 1.148 184 W HN 0.361 nan 8.180 nan 0.000 0.498 185 E N 0.449 120.884 120.200 0.393 0.000 2.085 185 E HA -0.268 4.081 4.350 -0.001 0.000 0.194 185 E C 2.101 178.810 176.600 0.182 0.000 0.994 185 E CA 1.738 58.336 56.400 0.330 0.000 0.801 185 E CB -0.713 29.203 29.700 0.361 0.000 0.743 185 E HN 0.159 nan 8.360 nan 0.000 0.453 186 L N 0.976 122.221 121.223 0.036 0.000 2.017 186 L HA -0.109 4.230 4.340 -0.001 0.000 0.208 186 L C 2.201 178.976 176.870 -0.157 0.000 1.073 186 L CA 2.076 56.705 54.840 -0.352 0.000 0.745 186 L CB -0.722 41.011 42.059 -0.544 0.000 0.894 186 L HN 0.053 nan 8.230 nan 0.000 0.432 187 A N -0.846 121.882 122.820 -0.153 0.000 1.908 187 A HA -0.279 4.041 4.320 -0.001 0.000 0.218 187 A C 2.337 179.817 177.584 -0.173 0.000 1.181 187 A CA 1.848 53.785 52.037 -0.167 0.000 0.627 187 A CB -0.797 18.036 19.000 -0.278 0.000 0.818 187 A HN 0.628 nan 8.150 nan 0.000 0.445 188 E N 0.265 120.332 120.200 -0.222 0.000 2.085 188 E HA -0.198 4.152 4.350 -0.001 0.000 0.194 188 E C 2.215 178.816 176.600 0.002 0.000 0.994 188 E CA 1.590 57.904 56.400 -0.144 0.000 0.801 188 E CB -0.125 29.488 29.700 -0.145 0.000 0.743 188 E HN 0.762 nan 8.360 nan 0.000 0.453 189 S N 0.208 115.964 115.700 0.092 0.000 2.399 189 S HA -0.104 4.365 4.470 -0.001 0.000 0.231 189 S C 1.875 176.649 174.600 0.290 0.000 1.022 189 S CA 0.736 59.090 58.200 0.257 0.000 0.983 189 S CB -0.332 63.099 63.200 0.386 0.000 0.803 189 S HN 0.313 nan 8.310 nan 0.000 0.480 190 L N 0.825 122.112 121.223 0.108 0.000 2.599 190 L HA 0.346 4.685 4.340 -0.001 0.000 0.230 190 L C 1.780 178.605 176.870 -0.075 0.000 1.141 190 L CA 0.415 55.211 54.840 -0.073 0.000 0.877 190 L CB -0.293 41.677 42.059 -0.150 0.000 1.009 190 L HN 0.652 nan 8.230 nan 0.000 0.447 191 G N -0.663 108.115 108.800 -0.037 0.000 2.183 191 G HA2 -0.139 3.820 3.960 -0.001 0.000 0.168 191 G HA3 -0.139 3.820 3.960 -0.001 0.000 0.168 191 G C 0.322 175.181 174.900 -0.067 0.000 1.008 191 G CA -0.223 44.848 45.100 -0.047 0.000 0.677 191 G HN 0.386 nan 8.290 nan 0.000 0.498 192 A N 0.052 122.816 122.820 -0.093 0.000 2.346 192 A HA 0.555 4.874 4.320 -0.001 0.000 0.252 192 A C -0.124 177.381 177.584 -0.132 0.000 1.089 192 A CA 0.270 52.234 52.037 -0.121 0.000 0.797 192 A CB 0.343 19.238 19.000 -0.174 0.000 1.047 192 A HN 0.185 nan 8.150 nan 0.000 0.494 193 D N 2.250 122.574 120.400 -0.127 0.000 2.454 193 D HA 0.304 4.943 4.640 -0.001 0.000 0.225 193 D C 0.550 176.739 176.300 -0.185 0.000 1.081 193 D CA -0.322 53.609 54.000 -0.115 0.000 0.864 193 D CB 1.207 41.965 40.800 -0.069 0.000 1.040 193 D HN 0.298 nan 8.370 nan 0.000 0.517 194 M N 0.844 120.289 119.600 -0.258 0.000 2.558 194 M HA 0.003 4.482 4.480 -0.001 0.000 0.255 194 M C 1.020 177.228 176.300 -0.154 0.000 1.113 194 M CA 0.748 55.770 55.300 -0.462 0.000 1.097 194 M CB -0.228 31.970 32.600 -0.670 0.000 1.426 194 M HN 0.093 nan 8.290 nan 0.000 0.488 195 K N 0.231 120.606 120.400 -0.041 0.000 2.410 195 K HA 0.332 4.651 4.320 -0.001 0.000 0.200 195 K C 0.346 176.955 176.600 0.015 0.000 1.023 195 K CA -0.265 56.043 56.287 0.034 0.000 1.149 195 K CB 0.360 32.889 32.500 0.048 0.000 0.859 195 K HN 0.137 nan 8.250 nan 0.000 0.514 196 A N 1.695 124.502 122.820 -0.021 0.000 2.511 196 A HA -0.025 4.294 4.320 -0.001 0.000 0.242 196 A C 1.241 178.837 177.584 0.020 0.000 1.069 196 A CA 0.091 52.122 52.037 -0.009 0.000 0.763 196 A CB 0.365 19.348 19.000 -0.029 0.000 1.001 196 A HN 0.213 nan 8.150 nan 0.000 0.498 197 K N 1.913 122.327 120.400 0.024 0.000 2.113 197 K HA -0.223 4.096 4.320 -0.001 0.000 0.208 197 K C 1.941 178.569 176.600 0.047 0.000 1.047 197 K CA 2.176 58.486 56.287 0.038 0.000 0.928 197 K CB -0.117 32.401 32.500 0.030 0.000 0.716 197 K HN 0.811 nan 8.250 nan 0.000 0.446 198 K N 0.388 120.808 120.400 0.034 0.000 2.044 198 K HA -0.165 4.154 4.320 -0.001 0.000 0.210 198 K C 1.911 178.559 176.600 0.080 0.000 1.049 198 K CA 1.818 58.130 56.287 0.042 0.000 0.927 198 K CB -0.008 32.499 32.500 0.012 0.000 0.713 198 K HN -0.005 nan 8.250 nan 0.000 0.443 199 V N 0.964 120.929 119.914 0.086 0.000 2.323 199 V HA -0.217 3.902 4.120 -0.001 0.000 0.244 199 V C 2.517 178.746 176.094 0.226 0.000 1.041 199 V CA 2.240 64.633 62.300 0.155 0.000 1.025 199 V CB -0.798 31.027 31.823 0.002 0.000 0.656 199 V HN 0.670 nan 8.190 nan 0.000 0.451 200 T N -2.400 112.261 114.554 0.179 0.000 2.915 200 T HA -0.197 4.152 4.350 -0.001 0.000 0.269 200 T C 1.511 176.289 174.700 0.130 0.000 1.071 200 T CA 1.505 63.717 62.100 0.186 0.000 1.132 200 T CB -0.406 68.548 68.868 0.142 0.000 0.878 200 T HN 0.377 nan 8.240 nan 0.000 0.479 201 D N 1.865 122.332 120.400 0.113 0.000 2.144 201 D HA 0.108 4.747 4.640 -0.001 0.000 0.200 201 D C 2.472 178.848 176.300 0.127 0.000 0.978 201 D CA 1.323 55.382 54.000 0.099 0.000 0.833 201 D CB -0.584 40.265 40.800 0.082 0.000 0.961 201 D HN 0.561 nan 8.370 nan 0.000 0.470 202 A N 0.873 123.792 122.820 0.165 0.000 1.902 202 A HA -0.200 4.119 4.320 -0.001 0.000 0.217 202 A C 2.089 179.810 177.584 0.228 0.000 1.181 202 A CA 1.862 54.030 52.037 0.218 0.000 0.623 202 A CB -0.342 18.819 19.000 0.269 0.000 0.818 202 A HN 0.078 nan 8.150 nan 0.000 0.443 203 K N 0.365 120.841 120.400 0.127 0.000 2.097 203 K HA 0.071 4.390 4.320 -0.001 0.000 0.205 203 K C 1.933 178.539 176.600 0.010 0.000 1.050 203 K CA 1.646 57.833 56.287 -0.167 0.000 0.938 203 K CB -0.649 31.657 32.500 -0.325 0.000 0.718 203 K HN 0.300 nan 8.250 nan 0.000 0.442 204 A N 0.461 123.317 122.820 0.060 0.000 1.933 204 A HA 0.004 4.323 4.320 -0.001 0.000 0.218 204 A C 2.351 180.001 177.584 0.110 0.000 1.175 204 A CA 1.899 53.979 52.037 0.071 0.000 0.628 204 A CB -0.943 18.094 19.000 0.062 0.000 0.814 204 A HN 0.412 nan 8.150 nan 0.000 0.444 205 A N -1.345 121.560 122.820 0.142 0.000 1.930 205 A HA 0.016 4.335 4.320 -0.001 0.000 0.217 205 A C 2.020 179.726 177.584 0.202 0.000 1.175 205 A CA 1.422 53.548 52.037 0.148 0.000 0.627 205 A CB -0.648 18.443 19.000 0.151 0.000 0.815 205 A HN 0.672 nan 8.150 nan 0.000 0.443 206 F N 1.151 121.172 119.950 0.118 0.000 2.146 206 F HA -0.157 4.368 4.527 -0.003 0.000 0.298 206 F C 1.666 177.550 175.800 0.140 0.000 1.096 206 F CA 2.004 60.110 58.000 0.177 0.000 1.275 206 F CB -0.071 39.089 39.000 0.266 0.000 1.008 206 F HN 0.208 nan 8.300 nan 0.000 0.480 207 D N 0.433 120.985 120.400 0.254 0.000 2.144 207 D HA -0.185 4.454 4.640 -0.001 0.000 0.200 207 D C 2.143 178.456 176.300 0.022 0.000 0.978 207 D CA 1.139 55.215 54.000 0.125 0.000 0.833 207 D CB -0.369 40.504 40.800 0.121 0.000 0.961 207 D HN 0.348 nan 8.370 nan 0.000 0.470 208 K N 0.637 121.058 120.400 0.034 0.000 2.057 208 K HA -0.075 4.244 4.320 -0.001 0.000 0.207 208 K C 1.947 178.533 176.600 -0.024 0.000 1.049 208 K CA 1.271 57.565 56.287 0.012 0.000 0.931 208 K CB 0.001 32.520 32.500 0.031 0.000 0.714 208 K HN 0.019 nan 8.250 nan 0.000 0.440 209 A N 0.821 123.615 122.820 -0.043 0.000 1.968 209 A HA 0.000 4.319 4.320 -0.001 0.000 0.217 209 A C 2.261 179.767 177.584 -0.130 0.000 1.169 209 A CA 1.521 53.515 52.037 -0.072 0.000 0.638 209 A CB -0.598 18.369 19.000 -0.054 0.000 0.812 209 A HN 0.473 nan 8.150 nan 0.000 0.446 210 A N 0.038 122.734 122.820 -0.206 0.000 1.898 210 A HA 0.184 4.503 4.320 -0.001 0.000 0.216 210 A C 2.481 179.999 177.584 -0.110 0.000 1.181 210 A CA 1.921 53.847 52.037 -0.186 0.000 0.620 210 A CB -0.972 17.938 19.000 -0.151 0.000 0.819 210 A HN 1.013 nan 8.150 nan 0.000 0.442 211 A N -0.311 122.470 122.820 -0.066 0.000 1.933 211 A HA -0.165 4.154 4.320 -0.001 0.000 0.218 211 A C 2.243 179.796 177.584 -0.052 0.000 1.175 211 A CA 1.689 53.700 52.037 -0.044 0.000 0.628 211 A CB -0.501 18.487 19.000 -0.020 0.000 0.814 211 A HN 0.570 nan 8.150 nan 0.000 0.444 212 R N -0.779 119.688 120.500 -0.055 0.000 2.081 212 R HA -0.124 4.215 4.340 -0.001 0.000 0.235 212 R C 2.006 178.263 176.300 -0.072 0.000 1.131 212 R CA 1.735 57.803 56.100 -0.053 0.000 0.960 212 R CB -0.381 29.891 30.300 -0.047 0.000 0.856 212 R HN 0.434 nan 8.270 nan 0.000 0.436 213 L N 1.306 122.471 121.223 -0.096 0.000 2.093 213 L HA -0.080 4.260 4.340 -0.001 0.000 0.208 213 L C 2.489 179.298 176.870 -0.102 0.000 1.085 213 L CA 1.641 56.410 54.840 -0.118 0.000 0.755 213 L CB -0.554 41.412 42.059 -0.154 0.000 0.904 213 L HN 0.120 nan 8.230 nan 0.000 0.435 214 R N -0.539 119.905 120.500 -0.094 0.000 2.081 214 R HA -0.163 4.176 4.340 -0.001 0.000 0.235 214 R C 2.133 178.399 176.300 -0.057 0.000 1.131 214 R CA 1.453 57.509 56.100 -0.073 0.000 0.960 214 R CB -0.347 29.915 30.300 -0.062 0.000 0.856 214 R HN 0.494 nan 8.270 nan 0.000 0.436 215 A N 0.612 123.400 122.820 -0.052 0.000 1.898 215 A HA -0.066 4.253 4.320 -0.001 0.000 0.216 215 A C 2.341 179.896 177.584 -0.048 0.000 1.181 215 A CA 1.559 53.570 52.037 -0.042 0.000 0.620 215 A CB -0.712 18.267 19.000 -0.036 0.000 0.819 215 A HN 0.534 nan 8.150 nan 0.000 0.442 216 A N -0.108 122.677 122.820 -0.060 0.000 1.902 216 A HA 0.152 4.471 4.320 -0.001 0.000 0.217 216 A C 2.481 180.023 177.584 -0.069 0.000 1.181 216 A CA 2.107 54.105 52.037 -0.065 0.000 0.623 216 A CB -0.962 17.991 19.000 -0.079 0.000 0.818 216 A HN 1.052 nan 8.150 nan 0.000 0.443 217 A N -0.541 122.233 122.820 -0.075 0.000 1.969 217 A HA -0.099 4.220 4.320 -0.001 0.000 0.218 217 A C 2.109 179.661 177.584 -0.054 0.000 1.169 217 A CA 1.801 53.793 52.037 -0.075 0.000 0.635 217 A CB -0.381 18.573 19.000 -0.075 0.000 0.810 217 A HN 0.546 nan 8.150 nan 0.000 0.445 218 K N -0.203 120.170 120.400 -0.045 0.000 2.097 218 K HA -0.046 4.273 4.320 -0.001 0.000 0.205 218 K C 2.063 178.643 176.600 -0.033 0.000 1.050 218 K CA 1.104 57.371 56.287 -0.034 0.000 0.938 218 K CB -0.273 32.210 32.500 -0.029 0.000 0.718 218 K HN 0.363 nan 8.250 nan 0.000 0.442 219 A N 0.769 123.568 122.820 -0.036 0.000 2.015 219 A HA -0.044 4.275 4.320 -0.001 0.000 0.219 219 A C 0.788 178.351 177.584 -0.036 0.000 1.163 219 A CA 1.144 53.161 52.037 -0.033 0.000 0.646 219 A CB 0.130 19.111 19.000 -0.033 0.000 0.806 219 A HN 0.086 nan 8.150 nan 0.000 0.448 220 K N -0.452 119.922 120.400 -0.044 0.000 3.163 220 K HA 0.222 4.541 4.320 -0.001 0.000 0.186 220 K C -2.476 174.092 176.600 -0.053 0.000 1.111 220 K CA -1.384 54.874 56.287 -0.048 0.000 0.918 220 K CB 1.138 33.603 32.500 -0.057 0.000 1.059 220 K HN 0.295 nan 8.250 nan 0.000 0.558 221 P HA -0.125 nan 4.420 nan 0.000 0.229 221 P C 0.828 178.103 177.300 -0.041 0.000 1.160 221 P CA 0.892 63.967 63.100 -0.041 0.000 0.777 221 P CB 0.466 32.149 31.700 -0.028 0.000 0.814 222 E N -0.127 120.050 120.200 -0.038 0.000 2.435 222 E HA -0.023 4.326 4.350 -0.001 0.000 0.195 222 E C 0.661 177.235 176.600 -0.042 0.000 1.029 222 E CA 0.201 56.581 56.400 -0.033 0.000 0.865 222 E CB -0.416 29.268 29.700 -0.026 0.000 0.833 222 E HN 0.171 nan 8.360 nan 0.000 0.510 223 I N 3.121 123.656 120.570 -0.059 0.000 2.421 223 I HA 0.116 4.285 4.170 -0.001 0.000 0.291 223 I C 0.376 176.433 176.117 -0.100 0.000 1.089 223 I CA -0.094 61.162 61.300 -0.074 0.000 1.354 223 I CB -0.012 37.938 38.000 -0.085 0.000 1.413 223 I HN -0.098 nan 8.210 nan 0.000 0.513 224 R N 4.956 125.408 120.500 -0.079 0.000 2.229 224 R HA 0.516 4.855 4.340 -0.001 0.000 0.328 224 R C -0.681 175.558 176.300 -0.101 0.000 1.009 224 R CA -0.544 55.508 56.100 -0.080 0.000 0.864 224 R CB 1.532 31.820 30.300 -0.021 0.000 1.085 224 R HN 0.330 nan 8.270 nan 0.000 0.453 225 V N 5.382 125.174 119.914 -0.202 0.000 2.394 225 V HA 0.313 4.433 4.120 -0.001 0.000 0.282 225 V C -0.189 175.922 176.094 0.029 0.000 1.031 225 V CA -0.731 61.450 62.300 -0.198 0.000 0.881 225 V CB 1.502 32.970 31.823 -0.593 0.000 0.982 225 V HN 0.596 nan 8.190 nan 0.000 0.451 226 L N 4.705 126.015 121.223 0.145 0.000 2.313 226 L HA 0.849 5.188 4.340 -0.001 0.000 0.283 226 L C 0.267 177.321 176.870 0.306 0.000 1.013 226 L CA -0.405 54.582 54.840 0.245 0.000 0.816 226 L CB 1.361 43.563 42.059 0.239 0.000 1.236 226 L HN 0.729 nan 8.230 nan 0.000 0.419 227 A N 4.044 127.059 122.820 0.325 0.000 2.252 227 A HA 0.739 5.059 4.320 -0.001 0.000 0.309 227 A C 0.056 177.734 177.584 0.157 0.000 1.285 227 A CA 0.076 52.268 52.037 0.260 0.000 0.900 227 A CB 0.512 19.650 19.000 0.230 0.000 1.157 227 A HN 0.833 nan 8.150 nan 0.000 0.536 228 G N 0.117 108.973 108.800 0.093 0.000 2.630 228 G HA2 0.615 4.574 3.960 -0.001 0.000 0.296 228 G HA3 0.615 4.574 3.960 -0.001 0.000 0.296 228 G C -0.839 173.859 174.900 -0.336 0.000 1.285 228 G CA -0.348 44.612 45.100 -0.234 0.000 0.958 228 G HN 1.061 nan 8.290 nan 0.000 0.479 229 S N -1.269 114.043 115.700 -0.646 0.000 2.572 229 S HA 0.707 5.176 4.470 -0.001 0.000 0.274 229 S C -0.452 173.867 174.600 -0.469 0.000 1.150 229 S CA -0.127 57.843 58.200 -0.382 0.000 0.944 229 S CB 1.278 64.323 63.200 -0.259 0.000 1.071 229 S HN 1.524 nan 8.310 nan 0.000 0.479 230 A N 2.923 125.612 122.820 -0.218 0.000 2.317 230 A HA 0.875 5.194 4.320 -0.001 0.000 0.327 230 A C 0.114 177.753 177.584 0.092 0.000 1.178 230 A CA -0.389 51.638 52.037 -0.016 0.000 0.817 230 A CB 0.955 20.090 19.000 0.226 0.000 1.189 230 A HN 1.363 nan 8.150 nan 0.000 0.489 231 S N 1.712 117.510 115.700 0.162 0.000 2.697 231 S HA 0.744 5.214 4.470 -0.001 0.000 0.289 231 S C -2.563 172.250 174.600 0.354 0.000 1.149 231 S CA -1.235 57.074 58.200 0.182 0.000 0.850 231 S CB 1.422 64.710 63.200 0.148 0.000 1.151 231 S HN 0.228 nan 8.310 nan 0.000 0.491 232 P HA 0.019 nan 4.420 nan 0.000 0.216 232 P C 0.473 177.992 177.300 0.364 0.000 1.153 232 P CA 1.189 64.426 63.100 0.229 0.000 0.848 232 P CB -0.025 31.732 31.700 0.095 0.000 0.787 233 D N -1.373 119.164 120.400 0.229 0.000 2.305 233 D HA 0.113 4.752 4.640 -0.001 0.000 0.206 233 D C 0.732 177.060 176.300 0.047 0.000 0.974 233 D CA 0.780 54.889 54.000 0.180 0.000 0.871 233 D CB 0.515 41.377 40.800 0.103 0.000 0.947 233 D HN 0.208 nan 8.370 nan 0.000 0.516 234 L N -0.327 120.782 121.223 -0.191 0.000 2.466 234 L HA 0.350 4.689 4.340 -0.001 0.000 0.258 234 L C -1.263 174.990 176.870 -1.028 0.000 0.973 234 L CA -1.010 53.456 54.840 -0.623 0.000 0.826 234 L CB 2.829 44.502 42.059 -0.642 0.000 1.372 234 L HN -0.234 nan 8.230 nan 0.000 0.409 235 F N 1.892 121.064 119.950 -1.296 0.000 2.427 235 F HA 0.561 5.087 4.527 -0.001 0.000 0.346 235 F C -0.978 174.382 175.800 -0.733 0.000 1.120 235 F CA -0.409 56.915 58.000 -1.126 0.000 1.033 235 F CB 0.745 39.038 39.000 -1.178 0.000 1.126 235 F HN 0.182 nan 8.300 nan 0.000 0.462 236 Y N 5.050 124.986 120.300 -0.608 0.000 2.328 236 Y HA 0.516 5.066 4.550 -0.001 0.000 0.337 236 Y C -0.373 175.332 175.900 -0.324 0.000 1.008 236 Y CA -1.155 56.717 58.100 -0.380 0.000 1.129 236 Y CB 1.253 39.269 38.460 -0.740 0.000 1.185 236 Y HN 0.251 nan 8.280 nan 0.000 0.476 237 V N 3.505 123.534 119.914 0.192 0.000 2.350 237 V HA 0.308 4.427 4.120 -0.001 0.000 0.276 237 V C 0.004 176.241 176.094 0.237 0.000 1.028 237 V CA -0.682 61.750 62.300 0.220 0.000 0.860 237 V CB 1.097 33.118 31.823 0.331 0.000 0.990 237 V HN 0.820 nan 8.190 nan 0.000 0.453 238 S N 3.243 119.046 115.700 0.172 0.000 2.586 238 S HA 0.604 5.074 4.470 -0.001 0.000 0.274 238 S C 0.624 175.291 174.600 0.112 0.000 1.281 238 S CA -0.180 58.143 58.200 0.205 0.000 1.035 238 S CB 1.500 64.794 63.200 0.156 0.000 0.962 238 S HN 0.997 nan 8.310 nan 0.000 0.512 239 G N 0.651 109.502 108.800 0.085 0.000 2.528 239 G HA2 0.371 4.330 3.960 -0.001 0.000 0.289 239 G HA3 0.371 4.330 3.960 -0.001 0.000 0.289 239 G C 1.085 175.924 174.900 -0.100 0.000 1.192 239 G CA -0.226 44.862 45.100 -0.019 0.000 0.921 239 G HN 0.718 nan 8.290 nan 0.000 0.512 240 T N -1.490 112.949 114.554 -0.192 0.000 2.904 240 T HA -0.079 4.270 4.350 -0.001 0.000 0.267 240 T C 1.140 175.704 174.700 -0.226 0.000 1.059 240 T CA 0.540 62.460 62.100 -0.300 0.000 1.137 240 T CB -0.217 68.443 68.868 -0.348 0.000 0.879 240 T HN 0.381 nan 8.240 nan 0.000 0.467 241 N N 1.214 119.791 118.700 -0.205 0.000 2.468 241 N HA 0.237 4.976 4.740 -0.001 0.000 0.265 241 N C 0.673 175.948 175.510 -0.392 0.000 1.199 241 N CA 0.100 52.994 53.050 -0.261 0.000 0.928 241 N CB -0.025 38.322 38.487 -0.233 0.000 1.059 241 N HN 0.457 nan 8.380 nan 0.000 0.467 242 L N -0.172 120.765 121.223 -0.476 0.000 2.208 242 L HA -0.231 4.108 4.340 -0.001 0.000 0.478 242 L C -0.400 176.231 176.870 -0.399 0.000 0.724 242 L CA 0.298 54.682 54.840 -0.759 0.000 2.975 242 L CB -1.509 39.674 42.059 -1.461 0.000 0.837 242 L HN 0.401 nan 8.230 nan 0.000 0.703 243 S N 0.492 116.114 115.700 -0.129 0.000 2.508 243 S HA 0.412 4.882 4.470 -0.001 0.000 0.284 243 S C 1.125 175.699 174.600 -0.044 0.000 1.192 243 S CA -0.004 58.265 58.200 0.116 0.000 1.070 243 S CB 2.371 65.658 63.200 0.145 0.000 1.004 243 S HN 0.249 nan 8.310 nan 0.000 0.493 244 V N 0.888 120.787 119.914 -0.026 0.000 2.453 244 V HA -0.117 4.002 4.120 -0.001 0.000 0.247 244 V C 1.982 177.974 176.094 -0.170 0.000 1.048 244 V CA 1.773 64.010 62.300 -0.105 0.000 1.049 244 V CB -0.814 30.944 31.823 -0.107 0.000 0.672 244 V HN 0.883 nan 8.190 nan 0.000 0.457 245 D N 1.365 121.633 120.400 -0.219 0.000 2.084 245 D HA -0.204 4.435 4.640 -0.001 0.000 0.196 245 D C 2.135 177.902 176.300 -0.888 0.000 0.985 245 D CA 2.000 55.666 54.000 -0.558 0.000 0.826 245 D CB -0.774 39.802 40.800 -0.373 0.000 0.978 245 D HN 0.498 nan 8.370 nan 0.000 0.456 246 L N 0.317 121.256 121.223 -0.473 0.000 2.083 246 L HA -0.098 4.241 4.340 -0.001 0.000 0.209 246 L C 2.714 179.390 176.870 -0.324 0.000 1.083 246 L CA 1.323 55.908 54.840 -0.425 0.000 0.752 246 L CB -0.571 41.235 42.059 -0.421 0.000 0.899 246 L HN 0.025 nan 8.230 nan 0.000 0.433 247 E N -0.616 119.448 120.200 -0.227 0.000 2.110 247 E HA -0.247 4.103 4.350 -0.001 0.000 0.193 247 E C 2.055 178.652 176.600 -0.005 0.000 0.988 247 E CA 1.295 57.622 56.400 -0.123 0.000 0.804 247 E CB -0.109 29.519 29.700 -0.120 0.000 0.745 247 E HN 0.421 nan 8.360 nan 0.000 0.458 248 Y N 0.578 120.764 120.300 -0.189 0.000 2.184 248 Y HA -0.197 4.352 4.550 -0.003 0.000 0.290 248 Y C 1.849 177.809 175.900 0.100 0.000 1.129 248 Y CA 1.116 59.173 58.100 -0.072 0.000 1.144 248 Y CB -0.355 38.049 38.460 -0.094 0.000 0.995 248 Y HN -0.065 nan 8.280 nan 0.000 0.513 249 F N 0.895 120.886 119.950 0.070 0.000 2.126 249 F HA -0.175 4.351 4.527 -0.002 0.000 0.299 249 F C 2.521 178.407 175.800 0.142 0.000 1.096 249 F CA 1.619 59.661 58.000 0.071 0.000 1.255 249 F CB -1.299 37.898 39.000 0.328 0.000 0.997 249 F HN 0.046 nan 8.300 nan 0.000 0.479 250 K N 0.443 121.054 120.400 0.353 0.000 2.063 250 K HA -0.143 4.177 4.320 -0.001 0.000 0.208 250 K C 2.245 178.918 176.600 0.121 0.000 1.048 250 K CA 1.313 57.756 56.287 0.259 0.000 0.928 250 K CB -0.308 32.264 32.500 0.120 0.000 0.713 250 K HN 0.160 nan 8.250 nan 0.000 0.442 251 A N 0.980 123.840 122.820 0.067 0.000 1.972 251 A HA -0.089 4.231 4.320 -0.001 0.000 0.219 251 A C 1.915 179.494 177.584 -0.009 0.000 1.169 251 A CA 1.148 53.205 52.037 0.034 0.000 0.635 251 A CB -0.429 18.614 19.000 0.071 0.000 0.810 251 A HN 0.348 nan 8.150 nan 0.000 0.446 252 L N -1.531 119.652 121.223 -0.066 0.000 2.599 252 L HA 0.189 4.528 4.340 -0.001 0.000 0.230 252 L C 1.595 178.442 176.870 -0.038 0.000 1.141 252 L CA 0.581 55.359 54.840 -0.104 0.000 0.877 252 L CB -0.076 41.856 42.059 -0.211 0.000 1.009 252 L HN 0.596 nan 8.230 nan 0.000 0.447 253 G N -0.589 108.218 108.800 0.011 0.000 2.168 253 G HA2 -0.213 3.746 3.960 -0.001 0.000 0.197 253 G HA3 -0.213 3.746 3.960 -0.001 0.000 0.197 253 G C 0.189 175.094 174.900 0.009 0.000 0.997 253 G CA -0.247 44.859 45.100 0.011 0.000 0.658 253 G HN 0.022 nan 8.290 nan 0.000 0.513 254 V N 1.481 121.417 119.914 0.036 0.000 2.655 254 V HA 0.270 4.389 4.120 -0.001 0.000 0.300 254 V C 0.840 176.894 176.094 -0.066 0.000 1.044 254 V CA 0.048 62.305 62.300 -0.072 0.000 1.095 254 V CB 1.425 33.179 31.823 -0.115 0.000 0.952 254 V HN 0.436 nan 8.190 nan 0.000 0.485 255 N N 4.469 123.060 118.700 -0.181 0.000 2.469 255 N HA 0.248 4.987 4.740 -0.001 0.000 0.239 255 N C -1.021 174.358 175.510 -0.218 0.000 1.053 255 N CA -0.081 52.907 53.050 -0.105 0.000 0.937 255 N CB -0.065 38.369 38.487 -0.088 0.000 1.163 255 N HN 0.391 nan 8.380 nan 0.000 0.509 256 F N 1.802 121.762 119.950 0.017 0.000 2.397 256 F HA 0.322 4.847 4.527 -0.002 0.000 0.331 256 F C 0.802 176.596 175.800 -0.010 0.000 1.090 256 F CA -0.823 57.189 58.000 0.019 0.000 1.065 256 F CB 1.158 40.178 39.000 0.034 0.000 1.184 256 F HN 0.027 nan 8.300 nan 0.000 0.499 257 V N 3.286 123.300 119.914 0.166 0.000 2.599 257 V HA 0.012 4.132 4.120 -0.001 0.000 0.300 257 V C -0.076 176.011 176.094 -0.011 0.000 1.034 257 V CA 0.137 62.450 62.300 0.021 0.000 1.115 257 V CB 0.231 32.027 31.823 -0.045 0.000 0.934 257 V HN 0.558 nan 8.190 nan 0.000 0.485 258 E N 5.651 125.794 120.200 -0.096 0.000 2.267 258 E HA 0.367 4.717 4.350 -0.001 0.000 0.248 258 E C -2.466 174.042 176.600 -0.154 0.000 0.899 258 E CA -1.784 54.567 56.400 -0.081 0.000 0.764 258 E CB 1.706 31.397 29.700 -0.014 0.000 1.227 258 E HN 0.499 nan 8.360 nan 0.000 0.421 259 P HA -0.045 nan 4.420 nan 0.000 0.267 259 P C 0.083 177.393 177.300 0.016 0.000 1.200 259 P CA 0.034 63.093 63.100 -0.069 0.000 0.772 259 P CB 0.511 32.229 31.700 0.031 0.000 0.855 260 S N 1.276 117.020 115.700 0.073 0.000 2.576 260 S HA 0.021 4.491 4.470 -0.001 0.000 0.272 260 S C 1.163 175.783 174.600 0.032 0.000 1.352 260 S CA -0.322 57.908 58.200 0.051 0.000 1.021 260 S CB 0.498 63.738 63.200 0.067 0.000 0.887 260 S HN 0.378 nan 8.310 nan 0.000 0.542 261 E N 1.032 121.238 120.200 0.011 0.000 2.118 261 E HA -0.174 4.175 4.350 -0.001 0.000 0.195 261 E C 1.491 178.097 176.600 0.010 0.000 0.992 261 E CA 1.554 57.953 56.400 -0.003 0.000 0.804 261 E CB -0.570 29.120 29.700 -0.016 0.000 0.741 261 E HN 0.908 nan 8.360 nan 0.000 0.458 262 D N 0.248 120.661 120.400 0.022 0.000 2.117 262 D HA -0.097 4.542 4.640 -0.001 0.000 0.197 262 D C 1.744 178.067 176.300 0.038 0.000 0.987 262 D CA 1.535 55.551 54.000 0.026 0.000 0.829 262 D CB -0.035 40.783 40.800 0.029 0.000 0.961 262 D HN 0.141 nan 8.370 nan 0.000 0.460 263 A N -0.202 122.654 122.820 0.060 0.000 2.121 263 A HA -0.073 4.246 4.320 -0.001 0.000 0.218 263 A C 1.795 179.424 177.584 0.075 0.000 1.154 263 A CA 0.935 53.025 52.037 0.087 0.000 0.679 263 A CB -0.163 18.922 19.000 0.141 0.000 0.795 263 A HN 0.196 nan 8.150 nan 0.000 0.458 264 K N -0.167 120.259 120.400 0.043 0.000 2.358 264 K HA 0.037 4.357 4.320 -0.001 0.000 0.197 264 K C 1.435 178.015 176.600 -0.034 0.000 1.025 264 K CA 0.487 56.778 56.287 0.007 0.000 1.104 264 K CB 0.293 32.793 32.500 0.000 0.000 0.855 264 K HN 0.656 nan 8.250 nan 0.000 0.531 265 K N 0.524 120.916 120.400 -0.013 0.000 2.283 265 K HA 0.022 4.341 4.320 -0.001 0.000 0.202 265 K C 1.785 178.367 176.600 -0.030 0.000 1.048 265 K CA 1.148 57.423 56.287 -0.020 0.000 0.948 265 K CB -0.076 32.421 32.500 -0.004 0.000 0.742 265 K HN -0.011 nan 8.250 nan 0.000 0.458 266 A N 1.842 124.642 122.820 -0.034 0.000 2.216 266 A HA -0.065 4.255 4.320 -0.001 0.000 0.214 266 A C 1.737 179.261 177.584 -0.099 0.000 1.160 266 A CA 1.396 53.408 52.037 -0.042 0.000 0.725 266 A CB -0.570 18.424 19.000 -0.011 0.000 0.784 266 A HN 0.590 nan 8.150 nan 0.000 0.472 267 T N -5.624 108.830 114.554 -0.166 0.000 3.200 267 T HA 0.445 4.795 4.350 -0.001 0.000 0.284 267 T C 1.063 175.741 174.700 -0.037 0.000 1.009 267 T CA 0.828 62.789 62.100 -0.232 0.000 0.907 267 T CB -0.046 68.394 68.868 -0.714 0.000 1.120 267 T HN 1.569 nan 8.240 nan 0.000 0.534 268 G N 0.674 109.464 108.800 -0.015 0.000 2.203 268 G HA2 0.116 4.075 3.960 -0.001 0.000 0.263 268 G HA3 0.116 4.075 3.960 -0.001 0.000 0.263 268 G C 1.067 175.959 174.900 -0.014 0.000 1.012 268 G CA 0.406 45.521 45.100 0.025 0.000 0.749 268 G HN 1.912 nan 8.290 nan 0.000 0.512 269 G N -2.884 105.884 108.800 -0.053 0.000 2.184 269 G HA2 -0.258 3.701 3.960 -0.001 0.000 0.206 269 G HA3 -0.258 3.701 3.960 -0.001 0.000 0.206 269 G C 1.041 175.857 174.900 -0.139 0.000 0.995 269 G CA 0.703 45.737 45.100 -0.110 0.000 0.651 269 G HN 0.737 nan 8.290 nan 0.000 0.511 270 W N 0.324 121.539 121.300 -0.141 0.000 2.452 270 W HA 0.471 5.130 4.660 -0.001 0.000 0.313 270 W C 1.356 177.883 176.519 0.013 0.000 1.176 270 W CA 1.783 59.084 57.345 -0.074 0.000 1.350 270 W CB -0.034 29.364 29.460 -0.102 0.000 1.148 270 W HN 0.457 nan 8.180 nan 0.000 0.498 271 F N -2.190 117.897 119.950 0.230 0.000 2.686 271 F HA 0.480 5.006 4.527 -0.002 0.000 0.311 271 F C -0.920 174.966 175.800 0.143 0.000 1.128 271 F CA -2.111 55.979 58.000 0.150 0.000 0.946 271 F CB 0.818 39.890 39.000 0.119 0.000 1.336 271 F HN -0.280 nan 8.300 nan 0.000 0.457 272 E N 1.035 121.492 120.200 0.427 0.000 2.191 272 E HA 0.566 4.915 4.350 -0.001 0.000 0.278 272 E C -1.280 175.599 176.600 0.465 0.000 0.972 272 E CA -0.759 55.844 56.400 0.339 0.000 0.804 272 E CB 1.623 31.496 29.700 0.288 0.000 1.110 272 E HN 0.690 nan 8.360 nan 0.000 0.394 273 S N 4.125 120.054 115.700 0.380 0.000 2.457 273 S HA 0.420 4.890 4.470 -0.001 0.000 0.289 273 S C -0.379 174.293 174.600 0.120 0.000 1.163 273 S CA -0.602 57.777 58.200 0.298 0.000 1.078 273 S CB 0.481 63.875 63.200 0.324 0.000 0.987 273 S HN 0.413 nan 8.310 nan 0.000 0.482 274 L N 1.997 123.224 121.223 0.007 0.000 2.354 274 L HA 0.484 4.823 4.340 -0.001 0.000 0.269 274 L C 0.306 177.083 176.870 -0.154 0.000 1.005 274 L CA -0.741 54.082 54.840 -0.028 0.000 0.819 274 L CB 2.038 44.106 42.059 0.016 0.000 1.311 274 L HN 0.506 nan 8.230 nan 0.000 0.423 275 S N 0.067 115.714 115.700 -0.089 0.000 2.579 275 S HA 0.022 4.491 4.470 -0.001 0.000 0.275 275 S C 0.598 175.145 174.600 -0.089 0.000 1.345 275 S CA -0.211 57.944 58.200 -0.075 0.000 1.031 275 S CB 0.633 63.841 63.200 0.013 0.000 0.892 275 S HN 0.559 nan 8.310 nan 0.000 0.529 276 W N 1.461 122.763 121.300 0.003 0.000 2.374 276 W HA -0.122 4.537 4.660 -0.001 0.000 0.288 276 W C 2.358 178.867 176.519 -0.016 0.000 1.218 276 W CA 0.856 58.200 57.345 -0.003 0.000 1.245 276 W CB -0.039 29.423 29.460 0.003 0.000 1.126 276 W HN 0.780 nan 8.180 nan 0.000 0.545 277 E N -0.174 120.150 120.200 0.207 0.000 2.472 277 E HA -0.185 4.165 4.350 -0.001 0.000 0.200 277 E C 0.838 177.467 176.600 0.048 0.000 1.046 277 E CA 1.044 57.513 56.400 0.116 0.000 0.871 277 E CB -0.639 29.111 29.700 0.082 0.000 0.806 277 E HN 0.286 nan 8.360 nan 0.000 0.533 278 N N 0.814 119.519 118.700 0.008 0.000 2.282 278 N HA -0.023 4.717 4.740 -0.001 0.000 0.240 278 N C 1.225 176.680 175.510 -0.092 0.000 1.182 278 N CA 0.388 53.413 53.050 -0.042 0.000 0.874 278 N CB 0.703 39.163 38.487 -0.046 0.000 1.126 278 N HN 0.099 nan 8.380 nan 0.000 0.516 279 V N -1.918 117.931 119.914 -0.109 0.000 3.141 279 V HA -0.022 4.097 4.120 -0.001 0.000 0.265 279 V C 0.929 176.925 176.094 -0.163 0.000 1.126 279 V CA 1.548 63.699 62.300 -0.249 0.000 1.141 279 V CB -0.695 30.858 31.823 -0.449 0.000 0.743 279 V HN 0.244 nan 8.190 nan 0.000 0.492 280 D N 0.158 120.497 120.400 -0.101 0.000 2.325 280 D HA -0.057 4.582 4.640 -0.001 0.000 0.234 280 D C 1.615 177.849 176.300 -0.110 0.000 1.122 280 D CA 0.384 54.333 54.000 -0.084 0.000 0.850 280 D CB 0.025 40.786 40.800 -0.064 0.000 0.921 280 D HN 0.548 nan 8.370 nan 0.000 0.513 281 K N -0.370 119.920 120.400 -0.184 0.000 2.044 281 K HA -0.177 4.142 4.320 -0.001 0.000 0.210 281 K C -0.301 176.039 176.600 -0.434 0.000 1.049 281 K CA 0.981 57.042 56.287 -0.376 0.000 0.927 281 K CB 0.007 32.154 32.500 -0.589 0.000 0.713 281 K HN 0.139 nan 8.250 nan 0.000 0.443 282 Y N 0.804 121.119 120.300 0.025 0.000 2.335 282 Y HA 0.344 4.894 4.550 -0.001 0.000 0.338 282 Y C -2.235 173.678 175.900 0.020 0.000 0.977 282 Y CA -3.179 54.943 58.100 0.037 0.000 1.114 282 Y CB 1.170 39.673 38.460 0.072 0.000 1.182 282 Y HN 0.037 nan 8.280 nan 0.000 0.463 283 P HA 0.408 nan 4.420 nan 0.000 0.276 283 P C -1.079 176.275 177.300 0.090 0.000 1.235 283 P CA -0.054 63.094 63.100 0.080 0.000 0.772 283 P CB 0.887 32.619 31.700 0.054 0.000 0.871 284 A N 2.467 125.319 122.820 0.053 0.000 2.475 284 A HA 0.467 4.786 4.320 -0.001 0.000 0.301 284 A C 0.146 177.730 177.584 0.001 0.000 1.059 284 A CA -0.505 51.557 52.037 0.043 0.000 0.710 284 A CB 1.206 20.253 19.000 0.079 0.000 1.288 284 A HN 0.430 nan 8.150 nan 0.000 0.408 285 D N 0.078 120.469 120.400 -0.014 0.000 2.323 285 D HA 0.167 4.806 4.640 -0.001 0.000 0.218 285 D C 0.064 176.344 176.300 -0.032 0.000 0.973 285 D CA 1.227 55.209 54.000 -0.031 0.000 0.890 285 D CB 0.662 41.438 40.800 -0.039 0.000 1.011 285 D HN 0.234 nan 8.370 nan 0.000 0.499 286 V N 1.947 121.844 119.914 -0.027 0.000 2.588 286 V HA 0.375 4.494 4.120 -0.001 0.000 0.304 286 V C -0.291 175.825 176.094 0.037 0.000 1.042 286 V CA -0.696 61.596 62.300 -0.014 0.000 0.877 286 V CB 2.638 34.432 31.823 -0.048 0.000 0.996 286 V HN -0.069 nan 8.190 nan 0.000 0.425 287 I N 5.845 126.465 120.570 0.084 0.000 2.404 287 I HA 0.538 4.707 4.170 -0.001 0.000 0.293 287 I C -0.277 175.965 176.117 0.208 0.000 0.992 287 I CA -0.630 60.782 61.300 0.187 0.000 1.149 287 I CB 1.785 39.937 38.000 0.253 0.000 1.315 287 I HN 0.606 nan 8.210 nan 0.000 0.446 288 I N 3.763 124.469 120.570 0.226 0.000 2.355 288 I HA 0.528 4.698 4.170 -0.001 0.000 0.288 288 I C -0.816 175.431 176.117 0.215 0.000 0.999 288 I CA -0.519 60.907 61.300 0.210 0.000 1.163 288 I CB 1.312 39.438 38.000 0.211 0.000 1.316 288 I HN 0.404 nan 8.210 nan 0.000 0.454 289 M N 4.615 124.332 119.600 0.195 0.000 2.268 289 M HA 0.310 4.790 4.480 -0.001 0.000 0.344 289 M C -0.287 176.065 176.300 0.086 0.000 1.106 289 M CA -0.376 55.010 55.300 0.144 0.000 1.010 289 M CB 1.327 34.031 32.600 0.172 0.000 1.649 289 M HN 0.646 nan 8.290 nan 0.000 0.443 290 D N 2.561 122.978 120.400 0.029 0.000 2.648 290 D HA -0.108 4.531 4.640 -0.001 0.000 0.229 290 D C 0.387 176.704 176.300 0.027 0.000 1.119 290 D CA 0.644 54.652 54.000 0.014 0.000 0.850 290 D CB 0.784 41.551 40.800 -0.054 0.000 1.169 290 D HN 0.549 nan 8.370 nan 0.000 0.489 291 D N 2.487 122.916 120.400 0.048 0.000 2.349 291 D HA -0.002 4.638 4.640 -0.001 0.000 0.214 291 D C 0.483 176.807 176.300 0.041 0.000 1.063 291 D CA -0.136 53.894 54.000 0.050 0.000 0.847 291 D CB 0.034 40.875 40.800 0.068 0.000 0.933 291 D HN 0.206 nan 8.370 nan 0.000 0.513 292 R N -0.036 120.485 120.500 0.035 0.000 2.577 292 R HA 0.567 4.906 4.340 -0.001 0.000 0.269 292 R C 1.405 177.722 176.300 0.028 0.000 1.084 292 R CA 0.089 56.215 56.100 0.044 0.000 1.163 292 R CB 0.670 31.002 30.300 0.054 0.000 1.100 292 R HN 0.029 nan 8.270 nan 0.000 0.547 293 A N 0.848 123.690 122.820 0.037 0.000 1.986 293 A HA -0.191 4.128 4.320 -0.001 0.000 0.220 293 A C 1.787 179.380 177.584 0.016 0.000 1.171 293 A CA 2.144 54.196 52.037 0.026 0.000 0.640 293 A CB -0.565 18.456 19.000 0.034 0.000 0.811 293 A HN 0.763 nan 8.150 nan 0.000 0.451 294 S N -0.989 114.717 115.700 0.010 0.000 2.603 294 S HA 0.140 4.609 4.470 -0.001 0.000 0.220 294 S C 0.761 175.355 174.600 -0.010 0.000 0.967 294 S CA 0.502 58.699 58.200 -0.006 0.000 0.920 294 S CB -0.809 62.370 63.200 -0.035 0.000 0.773 294 S HN 0.793 nan 8.310 nan 0.000 0.529 295 T N -0.344 114.204 114.554 -0.009 0.000 2.912 295 T HA 0.698 5.047 4.350 -0.001 0.000 0.288 295 T C -0.340 174.357 174.700 -0.006 0.000 1.030 295 T CA -1.076 61.019 62.100 -0.009 0.000 1.020 295 T CB 0.973 69.824 68.868 -0.029 0.000 1.056 295 T HN 0.193 nan 8.240 nan 0.000 0.480 296 I N 3.175 123.744 120.570 -0.001 0.000 2.396 296 I HA 0.177 4.346 4.170 -0.001 0.000 0.289 296 I C 0.722 176.809 176.117 -0.049 0.000 1.056 296 I CA -0.797 60.488 61.300 -0.025 0.000 1.365 296 I CB 0.801 38.783 38.000 -0.029 0.000 1.407 296 I HN 0.495 nan 8.210 nan 0.000 0.509 297 Q N 8.073 127.848 119.800 -0.043 0.000 2.354 297 Q HA 0.171 4.510 4.340 -0.001 0.000 0.244 297 Q C -1.566 174.398 176.000 -0.060 0.000 0.969 297 Q CA -1.803 53.983 55.803 -0.028 0.000 0.885 297 Q CB 0.419 29.157 28.738 0.000 0.000 1.241 297 Q HN 0.336 nan 8.270 nan 0.000 0.461 298 P HA -0.161 nan 4.420 nan 0.000 0.216 298 P C 0.753 178.092 177.300 0.066 0.000 1.150 298 P CA 1.920 65.030 63.100 0.016 0.000 0.837 298 P CB 0.089 31.938 31.700 0.248 0.000 0.786 299 A N -0.340 122.520 122.820 0.067 0.000 2.070 299 A HA -0.177 4.142 4.320 -0.001 0.000 0.220 299 A C 1.685 179.281 177.584 0.020 0.000 1.159 299 A CA 1.766 53.842 52.037 0.064 0.000 0.656 299 A CB -0.933 18.096 19.000 0.049 0.000 0.800 299 A HN 0.128 nan 8.150 nan 0.000 0.453 300 D N -0.962 119.419 120.400 -0.032 0.000 2.398 300 D HA 0.204 4.843 4.640 -0.001 0.000 0.210 300 D C 0.143 176.363 176.300 -0.133 0.000 1.094 300 D CA -0.029 53.932 54.000 -0.065 0.000 0.839 300 D CB 0.222 40.986 40.800 -0.061 0.000 0.963 300 D HN 0.408 nan 8.370 nan 0.000 0.506 301 I N 1.875 122.321 120.570 -0.208 0.000 2.452 301 I HA -0.019 4.150 4.170 -0.001 0.000 0.287 301 I C 1.594 177.579 176.117 -0.220 0.000 1.079 301 I CA 0.333 61.407 61.300 -0.377 0.000 1.387 301 I CB 1.197 38.711 38.000 -0.811 0.000 1.404 301 I HN -0.125 nan 8.210 nan 0.000 0.522 302 T N 0.387 114.790 114.554 -0.251 0.000 3.010 302 T HA 0.089 4.439 4.350 -0.001 0.000 0.257 302 T C 0.472 175.098 174.700 -0.122 0.000 1.020 302 T CA -0.422 61.602 62.100 -0.126 0.000 0.938 302 T CB -0.021 68.776 68.868 -0.119 0.000 1.049 302 T HN 0.510 nan 8.240 nan 0.000 0.522 303 E N 1.755 121.807 120.200 -0.247 0.000 2.376 303 E HA 0.427 4.776 4.350 -0.001 0.000 0.266 303 E C 1.521 178.136 176.600 0.024 0.000 1.009 303 E CA 0.343 56.625 56.400 -0.197 0.000 0.902 303 E CB 0.507 29.922 29.700 -0.474 0.000 0.972 303 E HN 0.187 nan 8.360 nan 0.000 0.439 304 G N 3.223 112.037 108.800 0.023 0.000 2.432 304 G HA2 -0.253 3.707 3.960 -0.001 0.000 0.219 304 G HA3 -0.253 3.707 3.960 -0.001 0.000 0.219 304 G C 1.238 176.181 174.900 0.072 0.000 1.135 304 G CA 1.075 46.203 45.100 0.048 0.000 0.767 304 G HN 0.635 nan 8.290 nan 0.000 0.550 305 T N -0.060 114.557 114.554 0.105 0.000 2.777 305 T HA -0.142 4.208 4.350 -0.001 0.000 0.266 305 T C 1.807 176.584 174.700 0.128 0.000 1.040 305 T CA 1.032 63.195 62.100 0.105 0.000 1.141 305 T CB -0.244 68.705 68.868 0.135 0.000 0.868 305 T HN 0.559 nan 8.240 nan 0.000 0.444 306 W N 2.517 123.845 121.300 0.046 0.000 2.355 306 W HA -0.082 4.577 4.660 -0.002 0.000 0.309 306 W C 1.620 178.151 176.519 0.019 0.000 1.206 306 W CA 1.034 58.408 57.345 0.049 0.000 1.284 306 W CB -0.272 29.259 29.460 0.118 0.000 1.145 306 W HN 0.200 nan 8.180 nan 0.000 0.502 307 K N -0.107 120.328 120.400 0.057 0.000 2.283 307 K HA -0.161 4.158 4.320 -0.001 0.000 0.202 307 K C 1.761 178.283 176.600 -0.131 0.000 1.048 307 K CA 0.946 57.203 56.287 -0.051 0.000 0.948 307 K CB -0.124 32.422 32.500 0.077 0.000 0.742 307 K HN 0.149 nan 8.250 nan 0.000 0.458 308 Q N 0.401 120.138 119.800 -0.104 0.000 2.360 308 Q HA 0.131 4.471 4.340 -0.001 0.000 0.202 308 Q C 0.358 176.272 176.000 -0.144 0.000 0.915 308 Q CA 0.159 55.902 55.803 -0.099 0.000 0.943 308 Q CB 0.166 28.873 28.738 -0.050 0.000 1.064 308 Q HN 0.326 nan 8.270 nan 0.000 0.511 309 L N 2.356 123.433 121.223 -0.244 0.000 2.499 309 L HA -0.018 4.321 4.340 -0.001 0.000 0.273 309 L C -1.192 175.550 176.870 -0.214 0.000 1.195 309 L CA -1.078 53.608 54.840 -0.257 0.000 0.882 309 L CB 0.204 42.011 42.059 -0.420 0.000 1.133 309 L HN -0.068 nan 8.230 nan 0.000 0.483 310 P HA -0.237 nan 4.420 nan 0.000 0.216 310 P C 1.235 178.464 177.300 -0.119 0.000 1.153 310 P CA 1.677 64.713 63.100 -0.107 0.000 0.858 310 P CB 0.219 31.874 31.700 -0.074 0.000 0.789 311 A N -0.868 121.868 122.820 -0.139 0.000 1.898 311 A HA -0.138 4.181 4.320 -0.001 0.000 0.216 311 A C 2.335 179.817 177.584 -0.170 0.000 1.181 311 A CA 1.753 53.714 52.037 -0.128 0.000 0.620 311 A CB -1.626 17.309 19.000 -0.108 0.000 0.819 311 A HN 0.042 nan 8.150 nan 0.000 0.442 312 V N 0.017 119.748 119.914 -0.305 0.000 2.358 312 V HA -0.247 3.872 4.120 -0.001 0.000 0.246 312 V C 2.409 178.395 176.094 -0.179 0.000 1.047 312 V CA 2.329 64.426 62.300 -0.339 0.000 1.035 312 V CB -0.661 30.735 31.823 -0.712 0.000 0.658 312 V HN 0.534 nan 8.190 nan 0.000 0.452 313 K N 0.516 120.817 120.400 -0.164 0.000 2.097 313 K HA -0.039 4.280 4.320 -0.001 0.000 0.205 313 K C 2.040 178.600 176.600 -0.067 0.000 1.050 313 K CA 1.387 57.616 56.287 -0.097 0.000 0.938 313 K CB -0.347 32.099 32.500 -0.089 0.000 0.718 313 K HN 0.467 nan 8.250 nan 0.000 0.442 314 A N 0.303 123.080 122.820 -0.071 0.000 2.235 314 A HA 0.164 4.483 4.320 -0.001 0.000 0.208 314 A C 1.347 178.910 177.584 -0.034 0.000 1.172 314 A CA 0.780 52.789 52.037 -0.047 0.000 0.786 314 A CB -0.461 18.512 19.000 -0.046 0.000 0.804 314 A HN 0.402 nan 8.150 nan 0.000 0.479 315 G N -0.960 107.820 108.800 -0.034 0.000 2.160 315 G HA2 -0.280 3.679 3.960 -0.001 0.000 0.251 315 G HA3 -0.280 3.679 3.960 -0.001 0.000 0.251 315 G C 0.180 175.079 174.900 -0.001 0.000 1.008 315 G CA 0.468 45.564 45.100 -0.008 0.000 0.724 315 G HN 0.625 nan 8.290 nan 0.000 0.514 316 Q N -0.295 119.497 119.800 -0.015 0.000 2.526 316 Q HA 0.462 4.801 4.340 -0.001 0.000 0.353 316 Q C -0.097 175.915 176.000 0.019 0.000 0.977 316 Q CA -0.171 55.628 55.803 -0.007 0.000 1.027 316 Q CB 1.222 29.945 28.738 -0.025 0.000 1.272 316 Q HN 0.319 nan 8.270 nan 0.000 0.420 317 V N 1.955 121.903 119.914 0.056 0.000 2.540 317 V HA 0.566 4.685 4.120 -0.001 0.000 0.302 317 V C -0.064 176.102 176.094 0.121 0.000 1.035 317 V CA -0.770 61.606 62.300 0.127 0.000 0.873 317 V CB 1.469 33.418 31.823 0.210 0.000 0.992 317 V HN 0.357 nan 8.190 nan 0.000 0.428 318 I N 1.610 122.255 120.570 0.125 0.000 3.457 318 I HA 1.025 5.194 4.170 -0.001 0.000 0.307 318 I C 0.123 176.316 176.117 0.127 0.000 1.138 318 I CA -1.233 60.131 61.300 0.106 0.000 0.974 318 I CB 2.020 40.059 38.000 0.065 0.000 1.324 318 I HN 0.568 nan 8.210 nan 0.000 0.485 319 A N 1.506 124.391 122.820 0.109 0.000 2.322 319 A HA 0.626 4.946 4.320 -0.001 0.000 0.269 319 A C -0.186 177.480 177.584 0.136 0.000 1.094 319 A CA -0.439 51.668 52.037 0.117 0.000 0.807 319 A CB 0.585 19.645 19.000 0.099 0.000 1.047 319 A HN 0.803 nan 8.150 nan 0.000 0.487 320 R N 0.975 121.564 120.500 0.149 0.000 2.637 320 R HA 0.524 4.863 4.340 -0.001 0.000 0.291 320 R C -1.229 175.166 176.300 0.159 0.000 0.963 320 R CA -0.303 55.910 56.100 0.187 0.000 0.901 320 R CB 1.463 31.881 30.300 0.196 0.000 1.160 320 R HN 0.614 nan 8.270 nan 0.000 0.457 321 S N 5.531 121.343 115.700 0.186 0.000 2.512 321 S HA 0.236 4.705 4.470 -0.001 0.000 0.291 321 S C -2.050 172.638 174.600 0.147 0.000 1.151 321 S CA -1.277 57.015 58.200 0.153 0.000 1.120 321 S CB 1.673 64.969 63.200 0.159 0.000 1.029 321 S HN 0.584 nan 8.310 nan 0.000 0.485 322 P HA -0.009 nan 4.420 nan 0.000 0.230 322 P C -0.082 177.296 177.300 0.131 0.000 1.158 322 P CA 0.732 63.893 63.100 0.102 0.000 0.769 322 P CB 0.190 31.910 31.700 0.033 0.000 0.807 323 E N 0.071 120.362 120.200 0.152 0.000 2.751 323 E HA 0.237 4.586 4.350 -0.001 0.000 0.219 323 E C -2.387 174.316 176.600 0.172 0.000 1.060 323 E CA -2.085 54.438 56.400 0.205 0.000 0.893 323 E CB 0.328 30.208 29.700 0.301 0.000 1.300 323 E HN 0.196 nan 8.360 nan 0.000 0.433 324 P HA -0.046 nan 4.420 nan 0.000 0.265 324 P C -0.253 177.109 177.300 0.104 0.000 1.187 324 P CA 0.325 63.494 63.100 0.115 0.000 0.766 324 P CB 0.604 32.356 31.700 0.087 0.000 0.820 325 I N 3.203 123.829 120.570 0.094 0.000 2.396 325 I HA 0.032 4.202 4.170 -0.001 0.000 0.289 325 I C 0.968 177.104 176.117 0.033 0.000 1.056 325 I CA -0.074 61.268 61.300 0.069 0.000 1.365 325 I CB 0.154 38.183 38.000 0.049 0.000 1.407 325 I HN 0.184 nan 8.210 nan 0.000 0.509 326 L N 7.054 128.291 121.223 0.023 0.000 2.821 326 L HA 0.093 4.432 4.340 -0.001 0.000 0.239 326 L C 0.511 177.361 176.870 -0.033 0.000 1.391 326 L CA -0.073 54.751 54.840 -0.028 0.000 1.231 326 L CB -1.105 40.946 42.059 -0.013 0.000 1.598 326 L HN 0.662 nan 8.230 nan 0.000 0.428 327 S N -3.095 112.560 115.700 -0.076 0.000 2.532 327 S HA 0.383 4.852 4.470 -0.001 0.000 0.301 327 S C 0.663 175.182 174.600 -0.136 0.000 1.083 327 S CA -0.785 57.334 58.200 -0.134 0.000 1.025 327 S CB 1.170 64.162 63.200 -0.347 0.000 1.056 327 S HN 0.169 nan 8.310 nan 0.000 0.494 328 Y N 1.055 121.426 120.300 0.118 0.000 2.207 328 Y HA -0.141 4.409 4.550 -0.000 0.000 0.287 328 Y C 2.462 178.456 175.900 0.157 0.000 1.156 328 Y CA 1.763 59.905 58.100 0.070 0.000 1.182 328 Y CB -0.390 38.136 38.460 0.111 0.000 0.979 328 Y HN 0.851 nan 8.280 nan 0.000 0.521 329 D N 0.394 120.918 120.400 0.206 0.000 2.104 329 D HA -0.182 4.458 4.640 -0.001 0.000 0.194 329 D C 1.512 177.899 176.300 0.144 0.000 0.994 329 D CA 1.320 55.411 54.000 0.151 0.000 0.830 329 D CB 0.168 40.993 40.800 0.043 0.000 0.959 329 D HN 0.200 nan 8.370 nan 0.000 0.452 330 K N -0.058 120.400 120.400 0.096 0.000 2.418 330 K HA 0.038 4.357 4.320 -0.001 0.000 0.195 330 K C 2.002 178.701 176.600 0.164 0.000 1.035 330 K CA 0.038 56.389 56.287 0.106 0.000 1.003 330 K CB -0.134 32.401 32.500 0.058 0.000 0.793 330 K HN 0.288 nan 8.250 nan 0.000 0.494 331 C N 0.228 119.665 119.300 0.227 0.000 2.674 331 C HA 0.043 4.502 4.460 -0.001 0.000 0.276 331 C C 2.498 177.759 174.990 0.452 0.000 1.300 331 C CA 0.220 59.448 59.018 0.350 0.000 1.732 331 C CB -0.330 27.649 27.740 0.399 0.000 2.076 331 C HN 0.449 nan 8.230 nan 0.000 0.548 332 T N 2.597 117.424 114.554 0.456 0.000 2.665 332 T HA -0.138 4.211 4.350 -0.001 0.000 0.268 332 T C -0.537 174.284 174.700 0.202 0.000 1.035 332 T CA 1.937 64.240 62.100 0.337 0.000 1.151 332 T CB -1.255 67.799 68.868 0.309 0.000 0.862 332 T HN 0.420 nan 8.240 nan 0.000 0.438 333 P HA 0.087 nan 4.420 nan 0.000 0.221 333 P C 1.446 178.821 177.300 0.126 0.000 1.150 333 P CA 0.693 63.868 63.100 0.125 0.000 0.800 333 P CB -0.250 31.517 31.700 0.112 0.000 0.787 334 L N -1.633 119.707 121.223 0.194 0.000 2.046 334 L HA -0.148 4.191 4.340 -0.001 0.000 0.208 334 L C 2.380 179.314 176.870 0.107 0.000 1.077 334 L CA 1.338 56.314 54.840 0.226 0.000 0.747 334 L CB -1.063 41.246 42.059 0.416 0.000 0.896 334 L HN -0.027 nan 8.230 nan 0.000 0.432 335 L N -0.616 120.689 121.223 0.137 0.000 2.027 335 L HA -0.182 4.158 4.340 -0.001 0.000 0.206 335 L C 2.325 179.151 176.870 -0.074 0.000 1.074 335 L CA 1.051 55.883 54.840 -0.013 0.000 0.745 335 L CB -0.629 41.424 42.059 -0.010 0.000 0.898 335 L HN 0.223 nan 8.230 nan 0.000 0.433 336 D N 0.057 120.449 120.400 -0.013 0.000 2.117 336 D HA -0.162 4.477 4.640 -0.001 0.000 0.197 336 D C 1.973 178.252 176.300 -0.035 0.000 0.987 336 D CA 1.113 55.102 54.000 -0.019 0.000 0.829 336 D CB -0.259 40.551 40.800 0.017 0.000 0.961 336 D HN 0.263 nan 8.370 nan 0.000 0.460 337 N N 0.460 119.147 118.700 -0.021 0.000 2.142 337 N HA -0.112 4.628 4.740 -0.001 0.000 0.186 337 N C 1.845 177.314 175.510 -0.069 0.000 1.023 337 N CA 0.294 53.331 53.050 -0.022 0.000 0.852 337 N CB -0.423 38.071 38.487 0.012 0.000 0.998 337 N HN 0.166 nan 8.380 nan 0.000 0.424 338 L N 1.014 122.151 121.223 -0.142 0.000 2.072 338 L HA 0.083 4.423 4.340 -0.001 0.000 0.205 338 L C 2.052 178.810 176.870 -0.186 0.000 1.079 338 L CA 1.357 56.066 54.840 -0.218 0.000 0.752 338 L CB -0.986 40.790 42.059 -0.471 0.000 0.906 338 L HN 0.110 nan 8.230 nan 0.000 0.436 339 A N -0.587 122.131 122.820 -0.170 0.000 1.892 339 A HA -0.318 4.002 4.320 -0.001 0.000 0.218 339 A C 2.334 179.865 177.584 -0.087 0.000 1.188 339 A CA 2.050 54.012 52.037 -0.124 0.000 0.631 339 A CB -0.869 18.071 19.000 -0.100 0.000 0.822 339 A HN 0.634 nan 8.150 nan 0.000 0.447 340 E N -0.241 119.919 120.200 -0.067 0.000 2.085 340 E HA -0.161 4.188 4.350 -0.001 0.000 0.194 340 E C 2.133 178.705 176.600 -0.047 0.000 0.994 340 E CA 1.197 57.570 56.400 -0.045 0.000 0.801 340 E CB -0.284 29.399 29.700 -0.027 0.000 0.743 340 E HN 0.545 nan 8.360 nan 0.000 0.453 341 A N 0.911 123.697 122.820 -0.055 0.000 1.902 341 A HA -0.141 4.178 4.320 -0.001 0.000 0.217 341 A C 2.167 179.713 177.584 -0.063 0.000 1.181 341 A CA 1.290 53.297 52.037 -0.050 0.000 0.623 341 A CB -0.535 18.436 19.000 -0.049 0.000 0.818 341 A HN 0.342 nan 8.150 nan 0.000 0.443 342 I N -0.582 119.935 120.570 -0.088 0.000 2.252 342 I HA -0.230 3.939 4.170 -0.001 0.000 0.245 342 I C 2.417 178.492 176.117 -0.070 0.000 1.102 342 I CA 1.417 62.661 61.300 -0.092 0.000 1.385 342 I CB -0.435 37.492 38.000 -0.123 0.000 1.064 342 I HN 0.406 nan 8.210 nan 0.000 0.414 343 E N 0.890 121.052 120.200 -0.062 0.000 2.118 343 E HA -0.239 4.110 4.350 -0.001 0.000 0.195 343 E C 1.342 177.918 176.600 -0.039 0.000 0.992 343 E CA 1.613 57.984 56.400 -0.048 0.000 0.804 343 E CB -0.162 29.513 29.700 -0.042 0.000 0.741 343 E HN 0.560 nan 8.360 nan 0.000 0.458 344 N N -0.428 118.250 118.700 -0.037 0.000 2.236 344 N HA 0.150 4.890 4.740 -0.001 0.000 0.196 344 N C -0.445 175.047 175.510 -0.030 0.000 1.114 344 N CA 0.005 53.038 53.050 -0.029 0.000 0.859 344 N CB 0.833 39.306 38.487 -0.023 0.000 0.982 344 N HN 0.020 nan 8.380 nan 0.000 0.493 345 A N 1.002 123.800 122.820 -0.038 0.000 2.407 345 A HA 0.248 4.567 4.320 -0.001 0.000 0.248 345 A C 0.105 177.668 177.584 -0.035 0.000 1.082 345 A CA 0.033 52.048 52.037 -0.038 0.000 0.785 345 A CB 0.373 19.345 19.000 -0.048 0.000 1.020 345 A HN 0.135 nan 8.150 nan 0.000 0.489 346 K N 1.038 121.419 120.400 -0.032 0.000 2.110 346 K HA 0.278 4.597 4.320 -0.001 0.000 0.263 346 K C -0.107 176.474 176.600 -0.032 0.000 0.975 346 K CA -0.538 55.731 56.287 -0.030 0.000 0.895 346 K CB 1.434 33.918 32.500 -0.027 0.000 1.060 346 K HN 0.678 nan 8.250 nan 0.000 0.448 347 K N 2.337 122.720 120.400 -0.029 0.000 2.349 347 K HA 0.055 4.374 4.320 -0.001 0.000 0.289 347 K C 0.399 176.983 176.600 -0.026 0.000 1.064 347 K CA -0.103 56.167 56.287 -0.028 0.000 0.947 347 K CB 0.434 32.919 32.500 -0.024 0.000 1.007 347 K HN 0.540 nan 8.250 nan 0.000 0.478 348 V N 1.227 121.124 119.914 -0.028 0.000 3.408 348 V HA 0.325 4.444 4.120 -0.001 0.000 0.263 348 V C 0.864 176.940 176.094 -0.030 0.000 1.503 348 V CA 0.194 62.475 62.300 -0.031 0.000 1.046 348 V CB -0.237 31.562 31.823 -0.039 0.000 0.851 348 V HN 0.653 nan 8.190 nan 0.000 0.435 349 G N 0.000 108.786 108.800 -0.024 0.000 5.446 349 G HA2 0.000 3.959 3.960 -0.001 0.000 0.244 349 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 349 G CA 0.000 45.090 45.100 -0.018 0.000 0.502 349 G HN 0.000 nan 8.290 nan 0.000 0.925