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 3blx_1_A DATA FIRST_RESID 13 DATA SEQUENCE KYGGRFTVTL IPGDGVGKEI TDSVRTIFEA ENIPIDWETI NIKQTDHKEG DATA SEQUENCE VYEAVESLKR NKIGLKGLWH TPADQTGHGS LNVALRKQLD IYANVALFKS DATA SEQUENCE LKGVKTRIPD IDLIVIRENT EGEFSGLEHE SVPGVVESLK VMTRPKTERI DATA SEQUENCE ARFAFDFAKK YNRKSVTAVH KANIMKLGDG LFRNIITEIG QKEYPDIDVS DATA SEQUENCE SIIVDNASMQ AVAKPHQFDV LVTPSMYGTI LGNIGAALIG GPGLVAGANF DATA SEQUENCE GRDYAVFEPG SRHVGLXXKG QNVANPTAMI LSSTLMLNHL GLNEYATRIS DATA SEQUENCE KAVHETIAEG KHTTRDIGGS SSTTDFTNEI INKLSTM 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 0.000 176.685 176.600 0.141 0.000 0.988 13 K CA 0.000 56.339 56.287 0.087 0.000 0.838 13 K CB 0.000 32.529 32.500 0.048 0.000 1.064 14 Y N 1.308 121.619 120.300 0.017 0.000 2.360 14 Y HA 0.376 4.923 4.550 -0.006 0.000 0.433 14 Y C 1.280 177.168 175.900 -0.020 0.000 1.305 14 Y CA 1.625 59.728 58.100 0.005 0.000 1.980 14 Y CB 0.379 38.855 38.460 0.026 0.000 1.700 14 Y HN 0.400 nan 8.280 nan 0.000 0.700 15 G N -0.468 107.904 108.800 -0.714 0.000 5.364 15 G HA2 0.445 4.402 3.960 -0.005 0.000 0.220 15 G HA3 0.445 4.402 3.960 -0.005 0.000 0.220 15 G C -0.491 173.916 174.900 -0.822 0.000 0.838 15 G CA 0.278 45.026 45.100 -0.587 0.000 0.727 15 G HN 0.996 nan 8.290 nan 0.000 0.303 16 G N 0.042 108.067 108.800 -1.293 0.000 2.698 16 G HA2 0.595 4.552 3.960 -0.005 0.000 0.293 16 G HA3 0.595 4.552 3.960 -0.005 0.000 0.293 16 G C -1.314 173.273 174.900 -0.522 0.000 1.437 16 G CA -0.951 43.651 45.100 -0.830 0.000 0.852 16 G HN 0.231 nan 8.290 nan 0.000 0.499 17 R N 0.615 120.920 120.500 -0.325 0.000 2.343 17 R HA 0.362 4.699 4.340 -0.005 0.000 0.320 17 R C -0.981 175.209 176.300 -0.183 0.000 0.956 17 R CA -0.605 55.387 56.100 -0.180 0.000 0.836 17 R CB 1.597 31.825 30.300 -0.120 0.000 1.151 17 R HN 0.366 nan 8.270 nan 0.000 0.450 18 F N 1.349 121.285 119.950 -0.023 0.000 2.538 18 F HA 0.030 4.554 4.527 -0.006 0.000 0.371 18 F C 1.150 176.903 175.800 -0.079 0.000 1.087 18 F CA 0.516 58.501 58.000 -0.024 0.000 1.250 18 F CB 0.640 39.626 39.000 -0.024 0.000 1.110 18 F HN 0.289 nan 8.300 nan 0.000 0.570 19 T N 4.255 118.885 114.554 0.128 0.000 2.728 19 T HA 0.446 4.793 4.350 -0.005 0.000 0.296 19 T C -0.370 174.393 174.700 0.105 0.000 0.940 19 T CA -0.561 61.581 62.100 0.069 0.000 1.013 19 T CB 0.690 69.593 68.868 0.058 0.000 0.912 19 T HN 0.505 nan 8.240 nan 0.000 0.484 20 V N 2.470 122.423 119.914 0.064 0.000 2.604 20 V HA 0.625 4.742 4.120 -0.005 0.000 0.305 20 V C 0.117 176.344 176.094 0.222 0.000 1.043 20 V CA -0.654 61.725 62.300 0.132 0.000 0.888 20 V CB 1.790 33.678 31.823 0.108 0.000 0.995 20 V HN 0.768 nan 8.190 nan 0.000 0.429 21 T N 7.006 121.673 114.554 0.188 0.000 2.928 21 T HA 0.424 4.771 4.350 -0.005 0.000 0.305 21 T C -0.423 174.396 174.700 0.198 0.000 1.035 21 T CA 0.523 62.722 62.100 0.164 0.000 1.145 21 T CB 0.565 69.490 68.868 0.095 0.000 0.963 21 T HN 0.790 nan 8.240 nan 0.000 0.545 22 L N 5.194 126.513 121.223 0.160 0.000 2.376 22 L HA 0.620 4.957 4.340 -0.005 0.000 0.275 22 L C -1.141 175.723 176.870 -0.009 0.000 0.987 22 L CA -0.365 54.505 54.840 0.050 0.000 0.828 22 L CB 1.163 43.201 42.059 -0.034 0.000 1.249 22 L HN 0.624 nan 8.230 nan 0.000 0.409 23 I N 7.841 128.389 120.570 -0.037 0.000 2.495 23 I HA 0.341 4.508 4.170 -0.005 0.000 0.277 23 I C -1.779 174.265 176.117 -0.121 0.000 1.045 23 I CA -1.333 59.962 61.300 -0.008 0.000 1.135 23 I CB 1.687 39.735 38.000 0.079 0.000 1.241 23 I HN 0.500 nan 8.210 nan 0.000 0.469 24 P HA 0.075 nan 4.420 nan 0.000 0.220 24 P C 0.903 177.907 177.300 -0.492 0.000 1.152 24 P CA 0.818 63.739 63.100 -0.298 0.000 0.812 24 P CB 0.400 31.953 31.700 -0.246 0.000 0.792 25 G N 0.192 108.558 108.800 -0.723 0.000 2.484 25 G HA2 -0.146 3.810 3.960 -0.005 0.000 0.225 25 G HA3 -0.146 3.810 3.960 -0.005 0.000 0.225 25 G C -0.719 173.524 174.900 -1.095 0.000 1.250 25 G CA 0.059 44.170 45.100 -1.648 0.000 0.926 25 G HN 0.400 nan 8.290 nan 0.000 0.581 26 D N 0.400 120.156 120.400 -1.073 0.000 2.376 26 D HA 0.488 5.125 4.640 -0.005 0.000 0.281 26 D C 1.978 178.115 176.300 -0.271 0.000 1.215 26 D CA 1.152 54.873 54.000 -0.466 0.000 1.062 26 D CB -0.632 40.027 40.800 -0.236 0.000 1.124 26 D HN 1.244 nan 8.370 nan 0.000 0.550 27 G N -0.823 107.883 108.800 -0.157 0.000 2.480 27 G HA2 -0.223 3.734 3.960 -0.005 0.000 0.216 27 G HA3 -0.223 3.734 3.960 -0.005 0.000 0.216 27 G C 1.714 176.523 174.900 -0.152 0.000 1.200 27 G CA 1.588 46.609 45.100 -0.132 0.000 0.782 27 G HN 0.325 nan 8.290 nan 0.000 0.554 28 V N 1.643 121.455 119.914 -0.169 0.000 2.407 28 V HA -0.068 4.049 4.120 -0.005 0.000 0.248 28 V C 3.139 179.137 176.094 -0.162 0.000 1.055 28 V CA 1.929 64.128 62.300 -0.169 0.000 1.049 28 V CB -1.054 30.608 31.823 -0.268 0.000 0.662 28 V HN 0.469 nan 8.190 nan 0.000 0.455 29 G N -0.386 108.301 108.800 -0.189 0.000 2.442 29 G HA2 -0.323 3.634 3.960 -0.005 0.000 0.219 29 G HA3 -0.323 3.634 3.960 -0.005 0.000 0.219 29 G C 1.641 176.381 174.900 -0.266 0.000 1.141 29 G CA 1.127 46.060 45.100 -0.278 0.000 0.763 29 G HN 0.511 nan 8.290 nan 0.000 0.554 30 K N 0.409 120.665 120.400 -0.242 0.000 2.097 30 K HA -0.033 4.284 4.320 -0.005 0.000 0.205 30 K C 2.378 178.877 176.600 -0.168 0.000 1.050 30 K CA 1.244 57.408 56.287 -0.205 0.000 0.938 30 K CB -0.119 32.279 32.500 -0.170 0.000 0.718 30 K HN 0.419 nan 8.250 nan 0.000 0.442 31 E N 0.905 121.020 120.200 -0.141 0.000 2.023 31 E HA -0.225 4.122 4.350 -0.005 0.000 0.196 31 E C 2.102 178.639 176.600 -0.106 0.000 1.003 31 E CA 1.891 58.228 56.400 -0.105 0.000 0.809 31 E CB -0.375 29.276 29.700 -0.082 0.000 0.755 31 E HN 0.551 nan 8.360 nan 0.000 0.449 32 I N -0.968 119.531 120.570 -0.119 0.000 2.439 32 I HA -0.138 4.029 4.170 -0.005 0.000 0.251 32 I C 2.199 178.220 176.117 -0.159 0.000 1.139 32 I CA 1.232 62.469 61.300 -0.105 0.000 1.438 32 I CB -0.512 37.431 38.000 -0.096 0.000 1.085 32 I HN -0.075 nan 8.210 nan 0.000 0.427 33 T N 1.469 115.893 114.554 -0.217 0.000 2.746 33 T HA -0.158 4.189 4.350 -0.005 0.000 0.267 33 T C 1.467 175.979 174.700 -0.312 0.000 1.039 33 T CA 2.132 64.054 62.100 -0.298 0.000 1.142 33 T CB -0.351 68.322 68.868 -0.324 0.000 0.866 33 T HN 0.457 nan 8.240 nan 0.000 0.444 34 D N 0.500 120.762 120.400 -0.230 0.000 2.144 34 D HA -0.053 4.584 4.640 -0.005 0.000 0.199 34 D C 2.307 178.520 176.300 -0.145 0.000 0.984 34 D CA 0.914 54.800 54.000 -0.190 0.000 0.834 34 D CB -0.579 40.142 40.800 -0.132 0.000 0.955 34 D HN 0.304 nan 8.370 nan 0.000 0.465 35 S N -0.164 115.469 115.700 -0.113 0.000 2.374 35 S HA -0.160 4.307 4.470 -0.005 0.000 0.227 35 S C 2.081 176.626 174.600 -0.091 0.000 1.037 35 S CA 1.261 59.421 58.200 -0.067 0.000 1.024 35 S CB -0.284 62.904 63.200 -0.020 0.000 0.861 35 S HN 0.065 nan 8.310 nan 0.000 0.456 36 V N 1.854 121.657 119.914 -0.185 0.000 2.323 36 V HA -0.055 4.062 4.120 -0.005 0.000 0.244 36 V C 2.772 178.699 176.094 -0.279 0.000 1.041 36 V CA 1.870 64.005 62.300 -0.275 0.000 1.025 36 V CB -0.726 30.819 31.823 -0.463 0.000 0.656 36 V HN 0.436 nan 8.190 nan 0.000 0.451 37 R N -0.296 119.996 120.500 -0.347 0.000 2.119 37 R HA -0.211 4.126 4.340 -0.005 0.000 0.246 37 R C 2.381 178.722 176.300 0.068 0.000 1.146 37 R CA 2.252 58.249 56.100 -0.172 0.000 0.962 37 R CB -0.626 29.495 30.300 -0.298 0.000 0.863 37 R HN 0.540 nan 8.270 nan 0.000 0.442 38 T N 1.039 115.600 114.554 0.012 0.000 2.701 38 T HA -0.086 4.261 4.350 -0.005 0.000 0.263 38 T C 1.867 176.633 174.700 0.109 0.000 1.040 38 T CA 1.344 63.475 62.100 0.052 0.000 1.147 38 T CB -0.153 68.721 68.868 0.010 0.000 0.865 38 T HN 0.187 nan 8.240 nan 0.000 0.426 39 I N 0.193 120.836 120.570 0.121 0.000 2.335 39 I HA -0.164 4.003 4.170 -0.005 0.000 0.251 39 I C 2.031 178.341 176.117 0.322 0.000 1.129 39 I CA 1.279 62.688 61.300 0.183 0.000 1.402 39 I CB -0.376 37.736 38.000 0.186 0.000 1.069 39 I HN 0.145 nan 8.210 nan 0.000 0.424 40 F N 1.429 121.434 119.950 0.090 0.000 2.187 40 F HA -0.143 4.381 4.527 -0.005 0.000 0.295 40 F C 2.607 178.454 175.800 0.079 0.000 1.091 40 F CA 1.424 59.489 58.000 0.109 0.000 1.308 40 F CB -0.711 38.439 39.000 0.251 0.000 1.030 40 F HN 0.225 nan 8.300 nan 0.000 0.487 41 E N 0.024 120.395 120.200 0.284 0.000 2.106 41 E HA -0.125 4.222 4.350 -0.005 0.000 0.192 41 E C 2.174 178.836 176.600 0.104 0.000 0.984 41 E CA 1.140 57.638 56.400 0.164 0.000 0.806 41 E CB -0.568 29.222 29.700 0.150 0.000 0.750 41 E HN 0.203 nan 8.360 nan 0.000 0.458 42 A N 1.101 123.984 122.820 0.105 0.000 2.015 42 A HA -0.164 4.153 4.320 -0.005 0.000 0.219 42 A C 2.009 179.632 177.584 0.064 0.000 1.163 42 A CA 1.554 53.633 52.037 0.070 0.000 0.646 42 A CB -0.322 18.714 19.000 0.059 0.000 0.806 42 A HN 0.266 nan 8.150 nan 0.000 0.448 43 E N -0.694 119.549 120.200 0.071 0.000 2.479 43 E HA 0.043 4.390 4.350 -0.005 0.000 0.193 43 E C 0.112 176.767 176.600 0.092 0.000 1.049 43 E CA 0.115 56.565 56.400 0.082 0.000 0.870 43 E CB -0.308 29.436 29.700 0.073 0.000 0.944 43 E HN 0.454 nan 8.360 nan 0.000 0.492 44 N N 0.410 119.135 118.700 0.042 0.000 2.696 44 N HA -0.200 4.537 4.740 -0.005 0.000 0.256 44 N C -1.249 174.218 175.510 -0.072 0.000 1.031 44 N CA 0.474 53.536 53.050 0.019 0.000 0.730 44 N CB -1.173 37.345 38.487 0.052 0.000 0.894 44 N HN 0.265 nan 8.380 nan 0.000 0.544 45 I N 0.790 121.219 120.570 -0.236 0.000 2.428 45 I HA 0.224 4.391 4.170 -0.005 0.000 0.289 45 I C -1.351 174.592 176.117 -0.289 0.000 1.019 45 I CA -2.082 58.891 61.300 -0.545 0.000 1.351 45 I CB 1.080 38.550 38.000 -0.882 0.000 1.412 45 I HN 0.079 nan 8.210 nan 0.000 0.513 46 P HA 0.227 nan 4.420 nan 0.000 0.238 46 P C -0.585 176.693 177.300 -0.037 0.000 1.714 46 P CA 0.542 63.606 63.100 -0.060 0.000 0.908 46 P CB -0.520 31.227 31.700 0.078 0.000 1.893 47 I N 0.732 121.200 120.570 -0.169 0.000 2.436 47 I HA 0.274 4.441 4.170 -0.005 0.000 0.289 47 I C -0.293 175.554 176.117 -0.449 0.000 1.010 47 I CA -0.710 60.415 61.300 -0.291 0.000 1.098 47 I CB 2.153 39.874 38.000 -0.465 0.000 1.266 47 I HN -0.196 nan 8.210 nan 0.000 0.434 48 D N 6.081 126.278 120.400 -0.339 0.000 2.329 48 D HA 0.219 4.856 4.640 -0.005 0.000 0.232 48 D C -0.897 175.244 176.300 -0.265 0.000 1.088 48 D CA -0.170 53.670 54.000 -0.266 0.000 0.835 48 D CB 1.027 41.775 40.800 -0.088 0.000 1.078 48 D HN 0.213 nan 8.370 nan 0.000 0.495 49 W N 1.133 122.465 121.300 0.053 0.000 2.216 49 W HA 0.171 4.827 4.660 -0.006 0.000 0.326 49 W C 1.142 177.679 176.519 0.029 0.000 1.319 49 W CA -0.648 56.717 57.345 0.033 0.000 1.213 49 W CB 0.705 30.169 29.460 0.007 0.000 1.171 49 W HN 0.295 nan 8.180 nan 0.000 0.557 50 E N 2.660 123.022 120.200 0.269 0.000 2.261 50 E HA 0.079 4.426 4.350 -0.005 0.000 0.239 50 E C -0.232 176.459 176.600 0.152 0.000 0.991 50 E CA -0.293 56.206 56.400 0.165 0.000 0.847 50 E CB 0.462 30.230 29.700 0.114 0.000 1.223 50 E HN 0.310 nan 8.360 nan 0.000 0.446 51 T N 4.338 118.975 114.554 0.138 0.000 2.851 51 T HA 0.276 4.623 4.350 -0.005 0.000 0.298 51 T C 0.088 174.824 174.700 0.059 0.000 0.977 51 T CA -0.580 61.568 62.100 0.079 0.000 1.126 51 T CB 0.233 69.120 68.868 0.031 0.000 0.916 51 T HN 0.301 nan 8.240 nan 0.000 0.529 52 I N 5.815 126.417 120.570 0.052 0.000 2.404 52 I HA 0.334 4.501 4.170 -0.005 0.000 0.293 52 I C 0.141 176.307 176.117 0.082 0.000 0.992 52 I CA -1.157 60.181 61.300 0.063 0.000 1.149 52 I CB 1.484 39.520 38.000 0.059 0.000 1.315 52 I HN 0.773 nan 8.210 nan 0.000 0.446 53 N N 6.923 125.684 118.700 0.101 0.000 2.426 53 N HA 0.394 5.131 4.740 -0.005 0.000 0.257 53 N C -1.037 174.607 175.510 0.223 0.000 1.002 53 N CA -0.364 52.770 53.050 0.141 0.000 0.942 53 N CB 1.785 40.340 38.487 0.112 0.000 1.112 53 N HN 0.290 nan 8.380 nan 0.000 0.499 54 I N 1.626 122.379 120.570 0.306 0.000 2.460 54 I HA 0.296 4.463 4.170 -0.005 0.000 0.298 54 I C 1.157 177.539 176.117 0.442 0.000 0.989 54 I CA -0.689 60.842 61.300 0.383 0.000 1.173 54 I CB 1.457 39.589 38.000 0.221 0.000 1.338 54 I HN 0.373 nan 8.210 nan 0.000 0.456 55 K N 2.729 123.344 120.400 0.358 0.000 2.143 55 K HA 0.178 4.495 4.320 -0.005 0.000 0.209 55 K C 0.267 177.009 176.600 0.236 0.000 1.042 55 K CA 0.491 56.903 56.287 0.207 0.000 1.000 55 K CB -0.397 32.074 32.500 -0.049 0.000 1.134 55 K HN 0.454 nan 8.250 nan 0.000 0.456 56 Q N 0.189 120.025 119.800 0.060 0.000 2.614 56 Q HA -0.007 4.330 4.340 -0.005 0.000 0.244 56 Q C 1.065 176.802 176.000 -0.439 0.000 1.097 56 Q CA 0.777 56.532 55.803 -0.079 0.000 0.986 56 Q CB 0.191 28.896 28.738 -0.054 0.000 1.308 56 Q HN 0.373 nan 8.270 nan 0.000 0.546 57 T N -0.577 113.582 114.554 -0.658 0.000 3.155 57 T HA -0.078 4.269 4.350 -0.005 0.000 0.264 57 T C -0.186 174.244 174.700 -0.450 0.000 1.160 57 T CA 1.365 62.942 62.100 -0.872 0.000 1.075 57 T CB -0.116 68.368 68.868 -0.640 0.000 0.921 57 T HN 0.502 nan 8.240 nan 0.000 0.533 58 D N -0.905 119.341 120.400 -0.257 0.000 2.500 58 D HA 0.130 4.767 4.640 -0.005 0.000 0.217 58 D C 0.234 176.504 176.300 -0.049 0.000 1.159 58 D CA -0.309 53.610 54.000 -0.136 0.000 0.828 58 D CB 0.044 40.792 40.800 -0.088 0.000 1.039 58 D HN 0.546 nan 8.370 nan 0.000 0.512 59 H N 1.688 120.675 119.070 -0.138 0.000 3.248 59 H HA -0.028 4.524 4.556 -0.006 0.000 0.258 59 H C 1.347 176.644 175.328 -0.051 0.000 0.923 59 H CA 0.404 56.408 56.048 -0.074 0.000 1.416 59 H CB 0.661 30.395 29.762 -0.048 0.000 1.523 59 H HN -0.042 nan 8.280 nan 0.000 0.528 60 K N 3.667 124.048 120.400 -0.033 0.000 2.097 60 K HA -0.134 4.183 4.320 -0.005 0.000 0.206 60 K C 1.615 178.080 176.600 -0.224 0.000 1.049 60 K CA 1.575 57.793 56.287 -0.115 0.000 0.933 60 K CB 0.286 32.763 32.500 -0.038 0.000 0.717 60 K HN 0.699 nan 8.250 nan 0.000 0.442 61 E N -0.822 119.159 120.200 -0.365 0.000 2.274 61 E HA -0.091 4.256 4.350 -0.005 0.000 0.194 61 E C 1.959 178.360 176.600 -0.332 0.000 0.996 61 E CA 1.135 57.376 56.400 -0.266 0.000 0.840 61 E CB -0.043 29.622 29.700 -0.058 0.000 0.772 61 E HN 0.497 nan 8.360 nan 0.000 0.491 62 G N 1.294 109.601 108.800 -0.822 0.000 2.411 62 G HA2 -0.108 3.849 3.960 -0.005 0.000 0.213 62 G HA3 -0.108 3.849 3.960 -0.005 0.000 0.213 62 G C 1.830 176.623 174.900 -0.178 0.000 1.166 62 G CA 0.330 45.197 45.100 -0.388 0.000 0.802 62 G HN 0.133 nan 8.290 nan 0.000 0.533 63 V N 0.213 120.003 119.914 -0.207 0.000 2.295 63 V HA -0.223 3.894 4.120 -0.005 0.000 0.246 63 V C 2.298 178.351 176.094 -0.070 0.000 1.049 63 V CA 1.903 64.126 62.300 -0.127 0.000 1.024 63 V CB -0.724 31.020 31.823 -0.131 0.000 0.648 63 V HN 0.509 nan 8.190 nan 0.000 0.447 64 Y N 1.055 121.265 120.300 -0.151 0.000 2.207 64 Y HA -0.234 4.311 4.550 -0.009 0.000 0.287 64 Y C 2.568 178.416 175.900 -0.086 0.000 1.156 64 Y CA 1.998 60.033 58.100 -0.108 0.000 1.182 64 Y CB -0.009 38.392 38.460 -0.098 0.000 0.979 64 Y HN 0.227 nan 8.280 nan 0.000 0.521 65 E N 0.158 120.332 120.200 -0.043 0.000 2.152 65 E HA -0.093 4.254 4.350 -0.005 0.000 0.192 65 E C 2.310 178.834 176.600 -0.128 0.000 0.983 65 E CA 0.927 57.273 56.400 -0.090 0.000 0.818 65 E CB -0.408 29.310 29.700 0.031 0.000 0.758 65 E HN 0.604 nan 8.360 nan 0.000 0.467 66 A N 0.722 123.480 122.820 -0.105 0.000 1.897 66 A HA -0.081 4.236 4.320 -0.005 0.000 0.215 66 A C 2.568 180.067 177.584 -0.142 0.000 1.181 66 A CA 1.040 53.027 52.037 -0.084 0.000 0.620 66 A CB -0.580 18.388 19.000 -0.053 0.000 0.821 66 A HN 0.115 nan 8.150 nan 0.000 0.443 67 V N 0.088 119.883 119.914 -0.198 0.000 2.287 67 V HA -0.250 3.866 4.120 -0.005 0.000 0.248 67 V C 2.612 178.545 176.094 -0.268 0.000 1.053 67 V CA 2.467 64.622 62.300 -0.243 0.000 1.027 67 V CB -0.726 30.953 31.823 -0.239 0.000 0.646 67 V HN 0.593 nan 8.190 nan 0.000 0.447 68 E N -0.046 119.947 120.200 -0.345 0.000 2.110 68 E HA -0.177 4.170 4.350 -0.005 0.000 0.193 68 E C 2.471 178.976 176.600 -0.158 0.000 0.988 68 E CA 1.489 57.703 56.400 -0.310 0.000 0.804 68 E CB -0.437 28.984 29.700 -0.465 0.000 0.745 68 E HN 0.510 nan 8.360 nan 0.000 0.458 69 S N -0.942 114.683 115.700 -0.124 0.000 2.383 69 S HA -0.036 4.431 4.470 -0.005 0.000 0.227 69 S C 1.854 176.442 174.600 -0.020 0.000 1.026 69 S CA 0.700 58.873 58.200 -0.046 0.000 0.981 69 S CB -0.146 63.043 63.200 -0.017 0.000 0.818 69 S HN 0.266 nan 8.310 nan 0.000 0.472 70 L N 0.692 121.874 121.223 -0.068 0.000 2.109 70 L HA 0.002 4.338 4.340 -0.005 0.000 0.207 70 L C 2.603 179.465 176.870 -0.012 0.000 1.086 70 L CA 1.168 55.974 54.840 -0.056 0.000 0.760 70 L CB -0.331 41.620 42.059 -0.181 0.000 0.910 70 L HN 0.238 nan 8.230 nan 0.000 0.437 71 K N -0.267 120.077 120.400 -0.093 0.000 2.113 71 K HA -0.191 4.126 4.320 -0.005 0.000 0.208 71 K C 2.239 178.924 176.600 0.142 0.000 1.047 71 K CA 1.473 57.793 56.287 0.055 0.000 0.928 71 K CB -0.055 32.430 32.500 -0.026 0.000 0.716 71 K HN 0.258 nan 8.250 nan 0.000 0.446 72 R N 0.020 120.563 120.500 0.072 0.000 2.062 72 R HA 0.026 4.363 4.340 -0.005 0.000 0.226 72 R C 1.635 178.002 176.300 0.112 0.000 1.125 72 R CA 1.158 57.307 56.100 0.080 0.000 0.966 72 R CB -0.102 30.226 30.300 0.047 0.000 0.861 72 R HN 0.189 nan 8.270 nan 0.000 0.433 73 N N 0.080 118.852 118.700 0.120 0.000 2.392 73 N HA -0.008 4.729 4.740 -0.005 0.000 0.177 73 N C 0.319 175.943 175.510 0.190 0.000 1.066 73 N CA 0.321 53.457 53.050 0.143 0.000 0.895 73 N CB 0.435 38.999 38.487 0.128 0.000 0.988 73 N HN 0.019 nan 8.380 nan 0.000 0.457 74 K N -0.767 119.783 120.400 0.250 0.000 3.517 74 K HA -0.188 4.129 4.320 -0.005 0.000 0.320 74 K C 0.154 176.923 176.600 0.281 0.000 0.769 74 K CA 1.197 57.687 56.287 0.339 0.000 1.397 74 K CB -1.325 31.300 32.500 0.208 0.000 1.376 74 K HN 0.202 nan 8.250 nan 0.000 0.456 75 I N 0.651 121.354 120.570 0.221 0.000 2.562 75 I HA 0.640 4.806 4.170 -0.005 0.000 0.301 75 I C 0.796 177.021 176.117 0.181 0.000 1.003 75 I CA -0.330 61.098 61.300 0.213 0.000 1.127 75 I CB 1.670 39.803 38.000 0.222 0.000 1.304 75 I HN 0.239 nan 8.210 nan 0.000 0.446 76 G N 5.037 113.952 108.800 0.191 0.000 2.733 76 G HA2 0.590 4.547 3.960 -0.005 0.000 0.297 76 G HA3 0.590 4.547 3.960 -0.005 0.000 0.297 76 G C -1.999 173.018 174.900 0.194 0.000 1.422 76 G CA -0.441 44.752 45.100 0.155 0.000 0.942 76 G HN 0.455 nan 8.290 nan 0.000 0.510 77 L N 1.117 122.434 121.223 0.157 0.000 2.362 77 L HA 0.786 5.123 4.340 -0.005 0.000 0.275 77 L C -0.758 176.110 176.870 -0.005 0.000 0.998 77 L CA -0.924 53.976 54.840 0.100 0.000 0.820 77 L CB 2.045 44.157 42.059 0.089 0.000 1.270 77 L HN 0.682 nan 8.230 nan 0.000 0.415 78 K N 3.083 123.464 120.400 -0.032 0.000 2.482 78 K HA 0.663 4.980 4.320 -0.005 0.000 0.251 78 K C -0.493 176.039 176.600 -0.112 0.000 0.936 78 K CA -0.506 55.747 56.287 -0.058 0.000 0.791 78 K CB 2.137 34.625 32.500 -0.019 0.000 1.213 78 K HN 0.653 nan 8.250 nan 0.000 0.428 79 G N 2.531 111.219 108.800 -0.187 0.000 2.773 79 G HA2 0.431 4.388 3.960 -0.005 0.000 0.186 79 G HA3 0.431 4.388 3.960 -0.005 0.000 0.186 79 G C -1.074 173.654 174.900 -0.287 0.000 1.411 79 G CA -0.605 44.335 45.100 -0.266 0.000 1.054 79 G HN 0.345 nan 8.290 nan 0.000 0.579 80 L N -0.567 120.414 121.223 -0.402 0.000 2.333 80 L HA 0.527 4.864 4.340 -0.005 0.000 0.269 80 L C -0.885 175.688 176.870 -0.495 0.000 1.010 80 L CA -1.203 53.406 54.840 -0.385 0.000 0.818 80 L CB 1.620 43.335 42.059 -0.574 0.000 1.306 80 L HN 0.503 nan 8.230 nan 0.000 0.430 81 W N 1.760 122.951 121.300 -0.181 0.000 2.529 81 W HA 0.298 4.962 4.660 0.006 0.000 0.321 81 W C -0.028 176.393 176.519 -0.163 0.000 1.047 81 W CA -0.377 56.923 57.345 -0.075 0.000 1.216 81 W CB 1.456 30.894 29.460 -0.036 0.000 1.357 81 W HN 0.627 nan 8.180 nan 0.000 0.489 82 H N 0.572 119.730 119.070 0.147 0.000 2.605 82 H HA 0.050 4.603 4.556 -0.005 0.000 0.308 82 H C 1.081 176.478 175.328 0.114 0.000 1.080 82 H CA 0.068 56.177 56.048 0.102 0.000 1.119 82 H CB -0.171 29.621 29.762 0.049 0.000 1.479 82 H HN 0.047 nan 8.280 nan 0.000 0.537 83 T N -2.530 112.155 114.554 0.219 0.000 2.868 83 T HA 0.078 4.425 4.350 -0.005 0.000 0.292 83 T C -1.424 173.339 174.700 0.105 0.000 1.028 83 T CA -1.810 60.376 62.100 0.144 0.000 1.059 83 T CB 1.554 70.490 68.868 0.114 0.000 0.991 83 T HN -0.055 nan 8.240 nan 0.000 0.531 84 P HA 0.004 nan 4.420 nan 0.000 0.218 84 P C 1.597 178.943 177.300 0.077 0.000 1.149 84 P CA 1.182 64.325 63.100 0.071 0.000 0.817 84 P CB -0.270 31.462 31.700 0.054 0.000 0.785 85 A N 0.083 122.943 122.820 0.066 0.000 1.858 85 A HA -0.255 4.062 4.320 -0.005 0.000 0.216 85 A C 2.225 179.850 177.584 0.069 0.000 1.190 85 A CA 2.283 54.365 52.037 0.076 0.000 0.617 85 A CB -1.659 17.359 19.000 0.029 0.000 0.827 85 A HN 0.140 nan 8.150 nan 0.000 0.443 86 D N -0.765 119.662 120.400 0.045 0.000 2.149 86 D HA -0.171 4.466 4.640 -0.005 0.000 0.198 86 D C 2.133 178.451 176.300 0.029 0.000 0.990 86 D CA 1.610 55.635 54.000 0.041 0.000 0.839 86 D CB -0.164 40.715 40.800 0.132 0.000 0.948 86 D HN 0.610 nan 8.370 nan 0.000 0.460 87 Q N -1.102 118.722 119.800 0.041 0.000 2.291 87 Q HA -0.060 4.276 4.340 -0.005 0.000 0.205 87 Q C 1.715 177.747 176.000 0.053 0.000 0.970 87 Q CA 1.546 57.370 55.803 0.035 0.000 0.876 87 Q CB 0.101 28.866 28.738 0.046 0.000 0.935 87 Q HN 0.440 nan 8.270 nan 0.000 0.455 88 T N -4.924 109.680 114.554 0.084 0.000 3.022 88 T HA 0.359 4.706 4.350 -0.005 0.000 0.250 88 T C 1.288 176.030 174.700 0.070 0.000 1.060 88 T CA 0.377 62.552 62.100 0.125 0.000 1.013 88 T CB 0.961 69.966 68.868 0.228 0.000 0.982 88 T HN 0.353 nan 8.240 nan 0.000 0.508 89 G N 0.718 109.496 108.800 -0.038 0.000 2.179 89 G HA2 -0.163 3.794 3.960 -0.005 0.000 0.220 89 G HA3 -0.163 3.794 3.960 -0.005 0.000 0.220 89 G C -0.056 174.619 174.900 -0.374 0.000 0.990 89 G CA 0.000 44.954 45.100 -0.243 0.000 0.646 89 G HN 0.715 nan 8.290 nan 0.000 0.517 90 H N -0.369 118.722 119.070 0.035 0.000 3.047 90 H HA 0.666 5.218 4.556 -0.008 0.000 0.253 90 H C 1.011 176.307 175.328 -0.053 0.000 1.587 90 H CA 0.310 56.366 56.048 0.013 0.000 1.652 90 H CB 0.599 30.398 29.762 0.061 0.000 1.618 90 H HN 1.390 nan 8.280 nan 0.000 0.956 91 G N -0.733 108.123 108.800 0.093 0.000 2.764 91 G HA2 -0.250 3.707 3.960 -0.005 0.000 0.686 91 G HA3 -0.250 3.707 3.960 -0.005 0.000 0.686 91 G C 0.771 175.617 174.900 -0.090 0.000 1.258 91 G CA 0.014 45.093 45.100 -0.035 0.000 0.846 91 G HN 0.496 nan 8.290 nan 0.000 0.596 92 S N 0.523 116.153 115.700 -0.118 0.000 2.400 92 S HA -0.191 4.276 4.470 -0.005 0.000 0.234 92 S C 2.407 176.924 174.600 -0.139 0.000 1.049 92 S CA 1.690 59.821 58.200 -0.116 0.000 1.039 92 S CB -0.209 62.918 63.200 -0.121 0.000 0.856 92 S HN 0.576 nan 8.310 nan 0.000 0.465 93 L N 1.493 122.602 121.223 -0.191 0.000 2.023 93 L HA -0.119 4.218 4.340 -0.005 0.000 0.205 93 L C 2.024 178.798 176.870 -0.159 0.000 1.073 93 L CA 1.427 56.158 54.840 -0.182 0.000 0.745 93 L CB -0.681 41.242 42.059 -0.226 0.000 0.900 93 L HN 0.301 nan 8.230 nan 0.000 0.435 94 N N -0.048 118.553 118.700 -0.166 0.000 2.137 94 N HA -0.188 4.549 4.740 -0.005 0.000 0.190 94 N C 1.707 177.095 175.510 -0.203 0.000 1.017 94 N CA 1.814 54.745 53.050 -0.198 0.000 0.859 94 N CB -0.533 37.819 38.487 -0.225 0.000 1.002 94 N HN 0.465 nan 8.380 nan 0.000 0.428 95 V N -0.779 119.049 119.914 -0.144 0.000 2.719 95 V HA 0.153 4.270 4.120 -0.005 0.000 0.252 95 V C 2.138 178.172 176.094 -0.100 0.000 1.065 95 V CA 1.496 63.730 62.300 -0.110 0.000 1.086 95 V CB -0.635 31.165 31.823 -0.038 0.000 0.700 95 V HN 0.179 nan 8.190 nan 0.000 0.467 96 A N 0.441 123.197 122.820 -0.106 0.000 1.898 96 A HA 0.005 4.322 4.320 -0.005 0.000 0.216 96 A C 2.075 179.583 177.584 -0.126 0.000 1.181 96 A CA 1.911 53.887 52.037 -0.102 0.000 0.620 96 A CB -0.664 18.273 19.000 -0.105 0.000 0.819 96 A HN 0.502 nan 8.150 nan 0.000 0.442 97 L N 0.102 121.234 121.223 -0.152 0.000 2.083 97 L HA -0.136 4.201 4.340 -0.005 0.000 0.209 97 L C 2.615 179.396 176.870 -0.149 0.000 1.083 97 L CA 2.271 57.007 54.840 -0.173 0.000 0.752 97 L CB -0.868 41.079 42.059 -0.186 0.000 0.899 97 L HN 0.625 nan 8.230 nan 0.000 0.433 98 R N -0.717 119.693 120.500 -0.151 0.000 2.075 98 R HA -0.083 4.254 4.340 -0.005 0.000 0.226 98 R C 1.995 178.261 176.300 -0.057 0.000 1.114 98 R CA 0.897 56.923 56.100 -0.123 0.000 0.972 98 R CB 0.023 30.205 30.300 -0.197 0.000 0.869 98 R HN 0.166 nan 8.270 nan 0.000 0.437 99 K N 0.642 121.010 120.400 -0.054 0.000 2.067 99 K HA -0.037 4.279 4.320 -0.005 0.000 0.203 99 K C 2.181 178.771 176.600 -0.016 0.000 1.048 99 K CA 1.271 57.545 56.287 -0.021 0.000 0.954 99 K CB -0.101 32.389 32.500 -0.016 0.000 0.737 99 K HN 0.400 nan 8.250 nan 0.000 0.444 100 Q N 0.316 120.091 119.800 -0.043 0.000 2.123 100 Q HA 0.130 4.467 4.340 -0.005 0.000 0.196 100 Q C 1.998 177.969 176.000 -0.048 0.000 0.958 100 Q CA 0.641 56.416 55.803 -0.045 0.000 0.841 100 Q CB 0.247 28.939 28.738 -0.076 0.000 0.915 100 Q HN 0.177 nan 8.270 nan 0.000 0.455 101 L N 0.350 121.515 121.223 -0.096 0.000 2.585 101 L HA 0.089 4.425 4.340 -0.005 0.000 0.226 101 L C -0.090 176.853 176.870 0.120 0.000 1.113 101 L CA -0.147 54.635 54.840 -0.096 0.000 0.876 101 L CB 0.125 41.962 42.059 -0.369 0.000 1.072 101 L HN 0.204 nan 8.230 nan 0.000 0.468 102 D N 1.587 122.033 120.400 0.077 0.000 2.697 102 D HA -0.223 4.414 4.640 -0.005 0.000 0.238 102 D C -0.126 176.274 176.300 0.166 0.000 1.152 102 D CA 0.542 54.620 54.000 0.130 0.000 0.666 102 D CB -0.941 39.962 40.800 0.171 0.000 1.037 102 D HN 0.234 nan 8.370 nan 0.000 0.423 103 I N 1.838 122.432 120.570 0.040 0.000 2.308 103 I HA 0.040 4.207 4.170 -0.005 0.000 0.293 103 I C 1.320 177.383 176.117 -0.091 0.000 1.078 103 I CA -0.560 60.700 61.300 -0.067 0.000 1.292 103 I CB 0.340 38.251 38.000 -0.149 0.000 1.423 103 I HN 0.194 nan 8.210 nan 0.000 0.493 104 Y N 4.784 125.030 120.300 -0.091 0.000 2.449 104 Y HA 0.675 5.220 4.550 -0.007 0.000 0.254 104 Y C 0.574 176.361 175.900 -0.189 0.000 1.140 104 Y CA -0.611 57.423 58.100 -0.110 0.000 1.272 104 Y CB 0.171 38.596 38.460 -0.058 0.000 1.114 104 Y HN 0.377 nan 8.280 nan 0.000 0.525 105 A N 1.977 124.444 122.820 -0.588 0.000 2.335 105 A HA 0.346 4.663 4.320 -0.005 0.000 0.304 105 A C -1.240 176.071 177.584 -0.454 0.000 1.118 105 A CA -0.817 50.847 52.037 -0.621 0.000 0.757 105 A CB 0.508 18.637 19.000 -1.453 0.000 1.188 105 A HN 0.483 nan 8.150 nan 0.000 0.460 106 N N 2.571 121.099 118.700 -0.287 0.000 2.419 106 N HA 0.530 5.267 4.740 -0.005 0.000 0.277 106 N C -1.317 174.096 175.510 -0.161 0.000 1.006 106 N CA -0.224 52.700 53.050 -0.210 0.000 0.923 106 N CB 1.364 39.759 38.487 -0.154 0.000 1.140 106 N HN 0.294 nan 8.380 nan 0.000 0.488 107 V N 1.706 121.543 119.914 -0.128 0.000 2.495 107 V HA 0.742 4.859 4.120 -0.005 0.000 0.298 107 V C -0.194 175.835 176.094 -0.108 0.000 1.031 107 V CA -0.867 61.363 62.300 -0.116 0.000 0.871 107 V CB 1.107 32.878 31.823 -0.087 0.000 0.988 107 V HN 0.818 nan 8.190 nan 0.000 0.432 108 A N 5.427 128.175 122.820 -0.121 0.000 2.356 108 A HA 0.886 5.203 4.320 -0.005 0.000 0.310 108 A C -1.039 176.317 177.584 -0.379 0.000 1.075 108 A CA -0.554 51.325 52.037 -0.265 0.000 0.746 108 A CB 1.152 19.994 19.000 -0.263 0.000 1.221 108 A HN 0.804 nan 8.150 nan 0.000 0.443 109 L N 2.282 123.235 121.223 -0.451 0.000 2.280 109 L HA 0.465 4.802 4.340 -0.005 0.000 0.287 109 L C -1.301 175.297 176.870 -0.452 0.000 1.023 109 L CA -0.144 54.526 54.840 -0.283 0.000 0.819 109 L CB 0.885 42.894 42.059 -0.084 0.000 1.212 109 L HN 0.710 nan 8.230 nan 0.000 0.420 110 F N 2.686 122.665 119.950 0.049 0.000 2.344 110 F HA 0.359 4.883 4.527 -0.006 0.000 0.344 110 F C 0.539 176.368 175.800 0.048 0.000 1.140 110 F CA -0.556 57.469 58.000 0.041 0.000 1.256 110 F CB 0.577 39.592 39.000 0.024 0.000 1.573 110 F HN 0.360 nan 8.300 nan 0.000 0.547 111 K N 1.104 121.596 120.400 0.154 0.000 2.183 111 K HA 0.401 4.717 4.320 -0.005 0.000 0.274 111 K C 0.254 176.926 176.600 0.121 0.000 1.009 111 K CA -0.362 56.001 56.287 0.128 0.000 0.888 111 K CB 1.049 33.605 32.500 0.093 0.000 1.078 111 K HN 0.302 nan 8.250 nan 0.000 0.459 112 S N 2.911 118.674 115.700 0.105 0.000 2.560 112 S HA 0.120 4.587 4.470 -0.005 0.000 0.284 112 S C -0.187 174.460 174.600 0.078 0.000 1.327 112 S CA -0.335 57.918 58.200 0.089 0.000 1.055 112 S CB 0.226 63.474 63.200 0.080 0.000 0.868 112 S HN 0.363 nan 8.310 nan 0.000 0.506 113 L N 3.514 124.789 121.223 0.088 0.000 2.325 113 L HA 0.430 4.767 4.340 -0.005 0.000 0.278 113 L C 1.559 178.478 176.870 0.081 0.000 1.023 113 L CA -0.482 54.420 54.840 0.103 0.000 0.811 113 L CB 0.880 43.033 42.059 0.157 0.000 1.249 113 L HN 0.599 nan 8.230 nan 0.000 0.431 114 K N 1.959 122.403 120.400 0.074 0.000 2.074 114 K HA -0.143 4.173 4.320 -0.005 0.000 0.209 114 K C 1.072 177.711 176.600 0.064 0.000 1.048 114 K CA 1.714 58.036 56.287 0.058 0.000 0.926 114 K CB -0.060 32.471 32.500 0.052 0.000 0.713 114 K HN 0.888 nan 8.250 nan 0.000 0.444 115 G N 0.667 109.515 108.800 0.080 0.000 3.820 115 G HA2 0.299 4.256 3.960 -0.005 0.000 0.293 115 G HA3 0.299 4.256 3.960 -0.005 0.000 0.293 115 G C -0.737 174.196 174.900 0.056 0.000 1.152 115 G CA -0.371 44.769 45.100 0.067 0.000 0.921 115 G HN 0.015 nan 8.290 nan 0.000 0.544 116 V N 1.400 121.346 119.914 0.054 0.000 2.384 116 V HA 0.256 4.373 4.120 -0.005 0.000 0.287 116 V C -0.005 176.110 176.094 0.034 0.000 1.020 116 V CA -1.260 61.065 62.300 0.041 0.000 0.850 116 V CB 1.511 33.361 31.823 0.044 0.000 0.987 116 V HN 0.503 nan 8.190 nan 0.000 0.436 117 K N 2.781 123.196 120.400 0.025 0.000 2.336 117 K HA 0.385 4.702 4.320 -0.005 0.000 0.290 117 K C 0.050 176.662 176.600 0.021 0.000 1.067 117 K CA -0.152 56.148 56.287 0.022 0.000 0.962 117 K CB -0.035 32.474 32.500 0.016 0.000 1.008 117 K HN 0.715 nan 8.250 nan 0.000 0.467 118 T N -0.540 114.030 114.554 0.026 0.000 2.876 118 T HA 0.264 4.611 4.350 -0.005 0.000 0.289 118 T C 0.817 175.532 174.700 0.025 0.000 1.014 118 T CA -1.238 60.877 62.100 0.025 0.000 0.986 118 T CB 2.193 71.080 68.868 0.031 0.000 1.021 118 T HN 0.693 nan 8.240 nan 0.000 0.458 119 R N 1.474 121.986 120.500 0.019 0.000 2.127 119 R HA 0.120 4.457 4.340 -0.005 0.000 0.238 119 R C 0.198 176.516 176.300 0.030 0.000 1.134 119 R CA 1.193 57.305 56.100 0.019 0.000 0.975 119 R CB -0.195 30.111 30.300 0.011 0.000 0.865 119 R HN 0.772 nan 8.270 nan 0.000 0.447 120 I N 1.863 122.452 120.570 0.031 0.000 2.418 120 I HA 0.378 4.545 4.170 -0.005 0.000 0.287 120 I C -2.392 173.768 176.117 0.071 0.000 1.008 120 I CA -2.880 58.452 61.300 0.055 0.000 1.104 120 I CB 2.158 40.173 38.000 0.026 0.000 1.264 120 I HN 0.005 nan 8.210 nan 0.000 0.438 121 P HA 0.271 nan 4.420 nan 0.000 0.281 121 P C -1.007 176.414 177.300 0.202 0.000 1.264 121 P CA -0.219 62.953 63.100 0.121 0.000 0.824 121 P CB 0.552 32.309 31.700 0.094 0.000 1.092 122 D N -0.199 120.289 120.400 0.147 0.000 2.828 122 D HA -0.155 4.482 4.640 -0.005 0.000 0.241 122 D C -0.342 176.086 176.300 0.212 0.000 1.142 122 D CA 0.948 55.048 54.000 0.166 0.000 0.755 122 D CB -1.027 39.862 40.800 0.148 0.000 1.014 122 D HN 0.320 nan 8.370 nan 0.000 0.420 123 I N 0.571 121.206 120.570 0.108 0.000 2.428 123 I HA 0.230 4.396 4.170 -0.005 0.000 0.296 123 I C 0.637 176.813 176.117 0.099 0.000 0.985 123 I CA -0.153 61.173 61.300 0.045 0.000 1.260 123 I CB 1.528 39.523 38.000 -0.008 0.000 1.389 123 I HN -0.129 nan 8.210 nan 0.000 0.484 124 D N 6.411 126.877 120.400 0.110 0.000 2.668 124 D HA 0.332 4.969 4.640 -0.005 0.000 0.247 124 D C -1.411 174.984 176.300 0.158 0.000 1.268 124 D CA -0.342 53.740 54.000 0.136 0.000 0.842 124 D CB 0.513 41.387 40.800 0.123 0.000 1.399 124 D HN 0.273 nan 8.370 nan 0.000 0.530 125 L N -0.636 120.703 121.223 0.194 0.000 2.333 125 L HA 0.764 5.101 4.340 -0.005 0.000 0.269 125 L C -0.497 176.545 176.870 0.287 0.000 1.010 125 L CA -0.879 54.091 54.840 0.216 0.000 0.818 125 L CB 1.812 43.975 42.059 0.174 0.000 1.306 125 L HN -0.005 nan 8.230 nan 0.000 0.430 126 I N 2.001 122.710 120.570 0.231 0.000 2.474 126 I HA 0.567 4.734 4.170 -0.005 0.000 0.294 126 I C -0.944 175.272 176.117 0.166 0.000 1.005 126 I CA -1.000 60.420 61.300 0.201 0.000 1.113 126 I CB 2.240 40.347 38.000 0.179 0.000 1.289 126 I HN 0.359 nan 8.210 nan 0.000 0.436 127 V N 7.257 127.280 119.914 0.182 0.000 2.407 127 V HA 0.454 4.570 4.120 -0.005 0.000 0.291 127 V C -0.084 176.033 176.094 0.038 0.000 1.018 127 V CA -0.402 61.974 62.300 0.126 0.000 0.842 127 V CB 1.821 33.778 31.823 0.223 0.000 0.996 127 V HN 0.476 nan 8.190 nan 0.000 0.426 128 I N 6.000 126.570 120.570 -0.001 0.000 2.354 128 I HA 0.632 4.799 4.170 -0.005 0.000 0.292 128 I C 0.099 176.220 176.117 0.007 0.000 0.989 128 I CA -0.531 60.748 61.300 -0.035 0.000 1.188 128 I CB 1.599 39.583 38.000 -0.028 0.000 1.342 128 I HN 0.708 nan 8.210 nan 0.000 0.457 129 R N 5.235 125.725 120.500 -0.017 0.000 2.621 129 R HA 0.431 4.768 4.340 -0.005 0.000 0.292 129 R C -0.742 175.572 176.300 0.024 0.000 0.969 129 R CA -0.758 55.356 56.100 0.022 0.000 0.887 129 R CB 1.850 32.167 30.300 0.028 0.000 1.180 129 R HN 0.389 nan 8.270 nan 0.000 0.450 130 E N 2.074 122.322 120.200 0.080 0.000 2.384 130 E HA -0.048 4.299 4.350 -0.005 0.000 0.266 130 E C -0.727 175.958 176.600 0.142 0.000 1.012 130 E CA 0.237 56.706 56.400 0.115 0.000 0.901 130 E CB 1.013 30.807 29.700 0.157 0.000 0.967 130 E HN 0.763 nan 8.360 nan 0.000 0.435 131 N N 1.575 120.345 118.700 0.117 0.000 2.238 131 N HA 0.019 4.756 4.740 -0.005 0.000 0.235 131 N C 0.035 175.577 175.510 0.054 0.000 1.209 131 N CA 0.369 53.452 53.050 0.054 0.000 0.879 131 N CB 0.545 38.938 38.487 -0.156 0.000 1.136 131 N HN 0.389 nan 8.380 nan 0.000 0.517 132 T N -4.454 110.200 114.554 0.166 0.000 3.058 132 T HA 0.356 4.703 4.350 -0.005 0.000 0.278 132 T C 0.388 175.185 174.700 0.161 0.000 0.974 132 T CA -0.317 61.860 62.100 0.129 0.000 0.893 132 T CB 0.630 69.552 68.868 0.091 0.000 1.138 132 T HN 0.066 nan 8.240 nan 0.000 0.529 133 E N -0.557 119.752 120.200 0.182 0.000 2.415 133 E HA 0.538 4.885 4.350 -0.005 0.000 0.255 133 E C 0.833 177.440 176.600 0.011 0.000 0.936 133 E CA -0.345 56.108 56.400 0.088 0.000 0.876 133 E CB 1.310 31.047 29.700 0.062 0.000 1.696 133 E HN 0.211 nan 8.360 nan 0.000 0.435 134 G N 1.258 110.028 108.800 -0.050 0.000 2.665 134 G HA2 -0.493 3.464 3.960 -0.005 0.000 0.326 134 G HA3 -0.493 3.464 3.960 -0.005 0.000 0.326 134 G C 0.944 175.724 174.900 -0.200 0.000 1.231 134 G CA 1.074 46.086 45.100 -0.146 0.000 0.992 134 G HN 0.697 nan 8.290 nan 0.000 0.549 135 E N 0.124 120.092 120.200 -0.387 0.000 2.130 135 E HA -0.086 4.261 4.350 -0.005 0.000 0.196 135 E C 2.254 178.636 176.600 -0.363 0.000 0.998 135 E CA 1.765 57.883 56.400 -0.471 0.000 0.806 135 E CB -0.218 29.028 29.700 -0.757 0.000 0.738 135 E HN 0.567 nan 8.360 nan 0.000 0.459 136 F N -0.563 119.386 119.950 -0.001 0.000 2.797 136 F HA 0.087 4.607 4.527 -0.012 0.000 0.302 136 F C 1.467 177.279 175.800 0.020 0.000 1.130 136 F CA 0.239 58.245 58.000 0.010 0.000 1.387 136 F CB 0.632 39.595 39.000 -0.060 0.000 1.107 136 F HN 0.019 nan 8.300 nan 0.000 0.577 137 S N -1.323 114.449 115.700 0.120 0.000 3.031 137 S HA 0.361 4.828 4.470 -0.005 0.000 0.253 137 S C 0.735 175.359 174.600 0.041 0.000 0.996 137 S CA -0.251 57.999 58.200 0.083 0.000 1.098 137 S CB -0.517 62.726 63.200 0.072 0.000 1.042 137 S HN 0.143 nan 8.310 nan 0.000 0.593 138 G N 1.580 110.395 108.800 0.024 0.000 2.527 138 G HA2 0.477 4.434 3.960 -0.005 0.000 0.279 138 G HA3 0.477 4.434 3.960 -0.005 0.000 0.279 138 G C -0.615 174.295 174.900 0.017 0.000 1.374 138 G CA -0.233 44.873 45.100 0.008 0.000 1.053 138 G HN 0.694 nan 8.290 nan 0.000 0.539 139 L N -1.634 119.600 121.223 0.018 0.000 2.422 139 L HA 0.640 4.977 4.340 -0.005 0.000 0.264 139 L C -0.709 176.194 176.870 0.055 0.000 0.984 139 L CA -0.520 54.337 54.840 0.028 0.000 0.819 139 L CB 2.317 44.385 42.059 0.016 0.000 1.330 139 L HN 0.622 nan 8.230 nan 0.000 0.410 140 E N 2.212 122.450 120.200 0.063 0.000 2.266 140 E HA 0.531 4.878 4.350 -0.005 0.000 0.268 140 E C -1.755 174.936 176.600 0.151 0.000 0.879 140 E CA -0.726 55.723 56.400 0.082 0.000 0.762 140 E CB 2.002 31.711 29.700 0.014 0.000 1.199 140 E HN 0.802 nan 8.360 nan 0.000 0.422 141 H N -0.561 118.498 119.070 -0.018 0.000 2.996 141 H HA 0.452 5.004 4.556 -0.007 0.000 0.368 141 H C -1.328 173.991 175.328 -0.015 0.000 1.185 141 H CA -1.022 55.017 56.048 -0.016 0.000 1.160 141 H CB 1.621 31.375 29.762 -0.012 0.000 1.820 141 H HN 0.327 nan 8.280 nan 0.000 0.547 142 E N 2.361 122.515 120.200 -0.077 0.000 2.101 142 E HA 0.275 4.622 4.350 -0.005 0.000 0.260 142 E C -0.526 176.055 176.600 -0.031 0.000 0.897 142 E CA -0.366 55.961 56.400 -0.121 0.000 0.744 142 E CB 1.117 30.780 29.700 -0.060 0.000 1.140 142 E HN 0.677 nan 8.360 nan 0.000 0.419 143 S N 2.322 117.992 115.700 -0.050 0.000 2.499 143 S HA 0.066 4.533 4.470 -0.005 0.000 0.225 143 S C 0.325 174.940 174.600 0.026 0.000 1.050 143 S CA 0.074 58.323 58.200 0.082 0.000 0.928 143 S CB 0.837 64.179 63.200 0.237 0.000 0.803 143 S HN 0.509 nan 8.310 nan 0.000 0.506 144 V N 2.028 121.933 119.914 -0.014 0.000 2.513 144 V HA 0.639 4.756 4.120 -0.005 0.000 0.299 144 V C -3.229 172.849 176.094 -0.027 0.000 1.035 144 V CA -2.702 59.590 62.300 -0.013 0.000 0.889 144 V CB 1.317 33.133 31.823 -0.012 0.000 0.988 144 V HN -0.069 nan 8.190 nan 0.000 0.440 145 P HA 0.342 nan 4.420 nan 0.000 0.264 145 P C 0.828 178.112 177.300 -0.026 0.000 1.193 145 P CA 1.644 64.731 63.100 -0.021 0.000 0.763 145 P CB 0.812 32.504 31.700 -0.013 0.000 0.810 146 G N 1.345 110.126 108.800 -0.031 0.000 2.143 146 G HA2 -0.172 3.785 3.960 -0.005 0.000 0.249 146 G HA3 -0.172 3.785 3.960 -0.005 0.000 0.249 146 G C -0.153 174.722 174.900 -0.043 0.000 0.981 146 G CA -0.168 44.912 45.100 -0.033 0.000 0.665 146 G HN 0.539 nan 8.290 nan 0.000 0.528 147 V N 0.420 120.298 119.914 -0.059 0.000 2.482 147 V HA 0.596 4.713 4.120 -0.005 0.000 0.295 147 V C 0.045 176.065 176.094 -0.123 0.000 1.026 147 V CA -0.813 61.440 62.300 -0.079 0.000 0.856 147 V CB 1.997 33.775 31.823 -0.075 0.000 1.001 147 V HN 0.270 nan 8.190 nan 0.000 0.424 148 V N 4.275 124.119 119.914 -0.117 0.000 2.435 148 V HA 0.523 4.639 4.120 -0.005 0.000 0.290 148 V C -0.114 175.883 176.094 -0.161 0.000 1.030 148 V CA -0.496 61.714 62.300 -0.150 0.000 0.881 148 V CB 1.902 33.667 31.823 -0.096 0.000 0.983 148 V HN 0.918 nan 8.190 nan 0.000 0.445 149 E N 2.282 122.334 120.200 -0.247 0.000 2.210 149 E HA 0.558 4.905 4.350 -0.005 0.000 0.266 149 E C -1.090 175.488 176.600 -0.036 0.000 0.883 149 E CA -0.364 55.943 56.400 -0.155 0.000 0.761 149 E CB 1.791 31.364 29.700 -0.212 0.000 1.156 149 E HN 0.687 nan 8.360 nan 0.000 0.412 150 S N 3.580 119.278 115.700 -0.004 0.000 2.475 150 S HA 0.516 4.983 4.470 -0.005 0.000 0.298 150 S C -0.596 174.024 174.600 0.033 0.000 1.119 150 S CA -0.640 57.570 58.200 0.017 0.000 1.085 150 S CB 0.681 63.873 63.200 -0.014 0.000 1.028 150 S HN 0.413 nan 8.310 nan 0.000 0.489 151 L N 3.435 124.681 121.223 0.038 0.000 2.377 151 L HA 0.495 4.832 4.340 -0.005 0.000 0.270 151 L C -0.428 176.447 176.870 0.008 0.000 0.991 151 L CA -0.393 54.463 54.840 0.027 0.000 0.851 151 L CB 1.268 43.349 42.059 0.037 0.000 1.218 151 L HN 0.428 nan 8.230 nan 0.000 0.420 152 K N 2.391 122.788 120.400 -0.005 0.000 2.267 152 K HA 0.770 5.087 4.320 -0.005 0.000 0.246 152 K C -0.804 175.789 176.600 -0.011 0.000 0.954 152 K CA -0.829 55.447 56.287 -0.018 0.000 0.824 152 K CB 3.181 35.652 32.500 -0.047 0.000 1.167 152 K HN 0.331 nan 8.250 nan 0.000 0.431 153 V N -0.724 119.185 119.914 -0.008 0.000 2.715 153 V HA 0.701 4.818 4.120 -0.005 0.000 0.310 153 V C -0.773 175.324 176.094 0.005 0.000 1.054 153 V CA -1.008 61.294 62.300 0.003 0.000 0.928 153 V CB 1.588 33.417 31.823 0.011 0.000 1.007 153 V HN 0.857 nan 8.190 nan 0.000 0.437 154 M N 4.915 124.526 119.600 0.019 0.000 2.253 154 M HA 0.746 5.223 4.480 -0.005 0.000 0.314 154 M C -0.389 175.942 176.300 0.052 0.000 1.019 154 M CA 0.120 55.445 55.300 0.042 0.000 0.932 154 M CB 1.784 34.416 32.600 0.053 0.000 1.606 154 M HN 1.197 nan 8.290 nan 0.000 0.430 155 T N 1.296 115.884 114.554 0.056 0.000 2.924 155 T HA 0.500 4.847 4.350 -0.005 0.000 0.291 155 T C 0.664 175.391 174.700 0.045 0.000 1.045 155 T CA -0.779 61.347 62.100 0.043 0.000 1.015 155 T CB 1.695 70.580 68.868 0.028 0.000 1.103 155 T HN 0.952 nan 8.240 nan 0.000 0.496 156 R N 0.762 121.281 120.500 0.031 0.000 2.090 156 R HA 0.093 4.429 4.340 -0.005 0.000 0.228 156 R C -1.183 175.123 176.300 0.011 0.000 1.110 156 R CA 0.936 57.050 56.100 0.023 0.000 0.973 156 R CB -1.780 28.531 30.300 0.017 0.000 0.869 156 R HN 0.448 nan 8.270 nan 0.000 0.440 157 P HA -0.067 nan 4.420 nan 0.000 0.216 157 P C 0.627 177.906 177.300 -0.035 0.000 1.153 157 P CA 1.296 64.388 63.100 -0.014 0.000 0.848 157 P CB 0.024 31.715 31.700 -0.014 0.000 0.787 158 K N -0.836 119.551 120.400 -0.022 0.000 2.063 158 K HA -0.122 4.195 4.320 -0.005 0.000 0.208 158 K C 2.255 178.855 176.600 0.001 0.000 1.048 158 K CA 2.027 58.296 56.287 -0.030 0.000 0.928 158 K CB -1.343 31.165 32.500 0.013 0.000 0.713 158 K HN 0.191 nan 8.250 nan 0.000 0.442 159 T N -0.833 113.744 114.554 0.038 0.000 2.942 159 T HA -0.044 4.303 4.350 -0.005 0.000 0.265 159 T C 1.548 176.231 174.700 -0.030 0.000 1.062 159 T CA 0.952 63.074 62.100 0.036 0.000 1.139 159 T CB -0.086 68.830 68.868 0.079 0.000 0.883 159 T HN 0.221 nan 8.240 nan 0.000 0.468 160 E N 0.554 120.745 120.200 -0.016 0.000 2.058 160 E HA -0.127 4.220 4.350 -0.005 0.000 0.194 160 E C 2.653 179.266 176.600 0.022 0.000 0.997 160 E CA 0.954 57.357 56.400 0.006 0.000 0.801 160 E CB -0.136 29.570 29.700 0.010 0.000 0.746 160 E HN 0.440 nan 8.360 nan 0.000 0.450 161 R N 0.293 120.771 120.500 -0.037 0.000 2.094 161 R HA -0.207 4.130 4.340 -0.005 0.000 0.239 161 R C 2.448 178.797 176.300 0.081 0.000 1.137 161 R CA 1.450 57.500 56.100 -0.084 0.000 0.943 161 R CB -0.450 29.595 30.300 -0.425 0.000 0.850 161 R HN 0.153 nan 8.270 nan 0.000 0.433 162 I N 0.647 121.263 120.570 0.077 0.000 2.315 162 I HA -0.195 3.972 4.170 -0.005 0.000 0.248 162 I C 2.163 178.368 176.117 0.147 0.000 1.117 162 I CA 1.326 62.736 61.300 0.185 0.000 1.404 162 I CB -0.458 37.646 38.000 0.173 0.000 1.071 162 I HN 0.178 nan 8.210 nan 0.000 0.419 163 A N 0.618 123.465 122.820 0.046 0.000 1.859 163 A HA -0.271 4.046 4.320 -0.005 0.000 0.217 163 A C 2.473 180.127 177.584 0.117 0.000 1.198 163 A CA 2.123 54.169 52.037 0.016 0.000 0.629 163 A CB -0.750 18.292 19.000 0.070 0.000 0.830 163 A HN 0.444 nan 8.150 nan 0.000 0.446 164 R N -2.076 118.546 120.500 0.203 0.000 2.091 164 R HA -0.132 4.205 4.340 -0.005 0.000 0.238 164 R C 2.057 178.458 176.300 0.169 0.000 1.136 164 R CA 1.550 57.787 56.100 0.229 0.000 0.959 164 R CB -0.586 29.868 30.300 0.258 0.000 0.856 164 R HN 0.607 nan 8.270 nan 0.000 0.437 165 F N 1.555 121.570 119.950 0.109 0.000 2.095 165 F HA -0.251 4.275 4.527 -0.003 0.000 0.298 165 F C 2.352 178.169 175.800 0.028 0.000 1.104 165 F CA 1.713 59.778 58.000 0.109 0.000 1.232 165 F CB -0.282 38.826 39.000 0.180 0.000 0.987 165 F HN -0.001 nan 8.300 nan 0.000 0.475 166 A N -0.308 122.568 122.820 0.094 0.000 1.898 166 A HA -0.119 4.197 4.320 -0.005 0.000 0.216 166 A C 2.018 179.450 177.584 -0.253 0.000 1.181 166 A CA 1.555 53.533 52.037 -0.098 0.000 0.620 166 A CB -1.360 17.510 19.000 -0.217 0.000 0.819 166 A HN 0.422 nan 8.150 nan 0.000 0.442 167 F N 0.618 120.425 119.950 -0.238 0.000 2.113 167 F HA -0.098 4.426 4.527 -0.005 0.000 0.297 167 F C 2.074 177.655 175.800 -0.365 0.000 1.103 167 F CA 1.405 59.099 58.000 -0.510 0.000 1.248 167 F CB -0.502 37.669 39.000 -1.382 0.000 0.999 167 F HN 0.185 nan 8.300 nan 0.000 0.475 168 D N -0.575 119.759 120.400 -0.109 0.000 2.182 168 D HA -0.210 4.427 4.640 -0.005 0.000 0.201 168 D C 2.119 178.392 176.300 -0.045 0.000 0.986 168 D CA 1.064 55.069 54.000 0.009 0.000 0.847 168 D CB -0.499 40.297 40.800 -0.006 0.000 0.942 168 D HN 0.237 nan 8.370 nan 0.000 0.467 169 F N 1.377 121.167 119.950 -0.267 0.000 2.098 169 F HA -0.045 4.480 4.527 -0.004 0.000 0.294 169 F C 2.314 178.132 175.800 0.030 0.000 1.107 169 F CA 1.263 59.161 58.000 -0.169 0.000 1.234 169 F CB -0.185 38.642 39.000 -0.289 0.000 1.002 169 F HN -0.079 nan 8.300 nan 0.000 0.472 170 A N 0.245 123.195 122.820 0.216 0.000 1.903 170 A HA -0.330 3.987 4.320 -0.005 0.000 0.219 170 A C 2.117 179.747 177.584 0.076 0.000 1.191 170 A CA 2.320 54.453 52.037 0.161 0.000 0.638 170 A CB -0.942 18.151 19.000 0.155 0.000 0.823 170 A HN 0.382 nan 8.150 nan 0.000 0.451 171 K N -0.173 120.266 120.400 0.065 0.000 2.020 171 K HA -0.171 4.146 4.320 -0.005 0.000 0.212 171 K C 2.138 178.688 176.600 -0.084 0.000 1.050 171 K CA 2.174 58.485 56.287 0.040 0.000 0.929 171 K CB -0.245 32.317 32.500 0.102 0.000 0.714 171 K HN 0.477 nan 8.250 nan 0.000 0.443 172 K N -1.131 119.140 120.400 -0.216 0.000 2.211 172 K HA -0.125 4.192 4.320 -0.005 0.000 0.203 172 K C 0.603 176.811 176.600 -0.654 0.000 1.050 172 K CA 1.300 57.306 56.287 -0.470 0.000 0.945 172 K CB 0.101 32.194 32.500 -0.678 0.000 0.732 172 K HN 0.255 nan 8.250 nan 0.000 0.451 173 Y N 0.756 120.908 120.300 -0.247 0.000 2.681 173 Y HA 0.242 4.788 4.550 -0.005 0.000 0.267 173 Y C -0.332 175.515 175.900 -0.088 0.000 1.166 173 Y CA -0.658 57.318 58.100 -0.206 0.000 1.209 173 Y CB 0.261 38.515 38.460 -0.343 0.000 1.161 173 Y HN 0.035 nan 8.280 nan 0.000 0.534 174 N N 1.692 120.400 118.700 0.013 0.000 2.686 174 N HA -0.213 4.523 4.740 -0.005 0.000 0.261 174 N C -0.480 175.077 175.510 0.079 0.000 1.001 174 N CA 0.576 53.650 53.050 0.040 0.000 0.764 174 N CB -0.472 38.031 38.487 0.027 0.000 0.898 174 N HN 0.304 nan 8.380 nan 0.000 0.544 175 R N 0.583 121.145 120.500 0.103 0.000 2.486 175 R HA 0.312 4.649 4.340 -0.005 0.000 0.286 175 R C 1.324 177.695 176.300 0.119 0.000 0.999 175 R CA -0.177 55.997 56.100 0.124 0.000 0.993 175 R CB 0.816 31.213 30.300 0.161 0.000 1.084 175 R HN 0.148 nan 8.270 nan 0.000 0.487 176 K N -0.538 119.931 120.400 0.115 0.000 2.360 176 K HA 0.318 4.635 4.320 -0.005 0.000 0.196 176 K C -0.369 176.308 176.600 0.128 0.000 1.049 176 K CA 0.262 56.616 56.287 0.111 0.000 1.049 176 K CB 0.901 33.453 32.500 0.087 0.000 0.881 176 K HN 0.313 nan 8.250 nan 0.000 0.542 177 S N 0.484 116.266 115.700 0.138 0.000 2.532 177 S HA 0.471 4.938 4.470 -0.005 0.000 0.299 177 S C -1.217 173.471 174.600 0.148 0.000 1.105 177 S CA -0.702 57.587 58.200 0.148 0.000 1.018 177 S CB 2.192 65.476 63.200 0.140 0.000 1.021 177 S HN -0.172 nan 8.310 nan 0.000 0.483 178 V N 3.326 123.331 119.914 0.152 0.000 2.483 178 V HA 0.511 4.628 4.120 -0.005 0.000 0.297 178 V C -0.432 175.723 176.094 0.102 0.000 1.027 178 V CA -0.519 61.822 62.300 0.069 0.000 0.855 178 V CB 1.943 33.708 31.823 -0.097 0.000 0.995 178 V HN 0.897 nan 8.190 nan 0.000 0.424 179 T N 4.424 119.037 114.554 0.099 0.000 2.786 179 T HA 0.644 4.991 4.350 -0.005 0.000 0.283 179 T C 0.178 174.946 174.700 0.114 0.000 0.992 179 T CA -0.253 61.928 62.100 0.135 0.000 0.954 179 T CB 1.540 70.518 68.868 0.182 0.000 0.934 179 T HN 0.866 nan 8.240 nan 0.000 0.440 180 A N 3.370 126.290 122.820 0.167 0.000 2.409 180 A HA 0.601 4.918 4.320 -0.005 0.000 0.262 180 A C 0.023 177.784 177.584 0.294 0.000 1.113 180 A CA -0.442 51.757 52.037 0.269 0.000 0.790 180 A CB 0.201 19.380 19.000 0.298 0.000 1.046 180 A HN 0.692 nan 8.150 nan 0.000 0.496 181 V N 4.726 124.789 119.914 0.248 0.000 2.398 181 V HA 0.590 4.707 4.120 -0.005 0.000 0.286 181 V C -0.105 176.040 176.094 0.085 0.000 1.026 181 V CA -0.208 62.117 62.300 0.041 0.000 0.868 181 V CB 0.796 32.583 31.823 -0.061 0.000 0.982 181 V HN 1.228 nan 8.190 nan 0.000 0.443 182 H N 2.161 121.227 119.070 -0.008 0.000 2.933 182 H HA 0.647 5.200 4.556 -0.006 0.000 0.310 182 H C -0.733 174.519 175.328 -0.128 0.000 1.351 182 H CA -1.186 54.869 56.048 0.011 0.000 1.137 182 H CB 1.764 31.619 29.762 0.156 0.000 1.853 182 H HN 0.289 nan 8.280 nan 0.000 0.539 183 K N 0.074 120.548 120.400 0.123 0.000 3.237 183 K HA 0.537 4.853 4.320 -0.005 0.000 0.197 183 K C 0.150 176.876 176.600 0.210 0.000 1.133 183 K CA 0.040 56.352 56.287 0.041 0.000 0.944 183 K CB 0.186 32.663 32.500 -0.038 0.000 0.952 183 K HN 0.659 nan 8.250 nan 0.000 0.515 184 A N 0.868 123.962 122.820 0.457 0.000 2.209 184 A HA -0.126 4.191 4.320 -0.005 0.000 0.212 184 A C 1.570 179.234 177.584 0.132 0.000 1.158 184 A CA 0.962 53.126 52.037 0.211 0.000 0.742 184 A CB -0.368 18.644 19.000 0.020 0.000 0.790 184 A HN 0.669 nan 8.150 nan 0.000 0.472 185 N N 0.613 119.391 118.700 0.129 0.000 2.244 185 N HA -0.096 4.641 4.740 -0.005 0.000 0.183 185 N C 1.362 176.902 175.510 0.050 0.000 1.016 185 N CA 1.792 54.887 53.050 0.074 0.000 0.866 185 N CB -0.362 38.156 38.487 0.052 0.000 0.980 185 N HN 0.551 nan 8.380 nan 0.000 0.430 186 I N -0.285 120.314 120.570 0.049 0.000 2.899 186 I HA 0.106 4.273 4.170 -0.005 0.000 0.257 186 I C 0.568 176.711 176.117 0.043 0.000 1.115 186 I CA 0.236 61.558 61.300 0.037 0.000 1.451 186 I CB -0.017 38.000 38.000 0.028 0.000 1.251 186 I HN -0.074 nan 8.210 nan 0.000 0.456 187 M N 2.584 122.219 119.600 0.059 0.000 3.586 187 M HA 0.130 4.606 4.480 -0.005 0.000 0.225 187 M C 0.973 177.309 176.300 0.061 0.000 1.428 187 M CA 0.405 55.740 55.300 0.059 0.000 1.613 187 M CB -0.685 31.959 32.600 0.074 0.000 1.063 187 M HN 0.167 nan 8.290 nan 0.000 0.593 188 K N -0.148 120.281 120.400 0.047 0.000 2.211 188 K HA -0.159 4.158 4.320 -0.005 0.000 0.204 188 K C 1.554 178.175 176.600 0.035 0.000 1.047 188 K CA 1.059 57.370 56.287 0.040 0.000 0.935 188 K CB 0.102 32.620 32.500 0.031 0.000 0.728 188 K HN 0.285 nan 8.250 nan 0.000 0.452 189 L N 0.041 121.286 121.223 0.036 0.000 2.121 189 L HA 0.071 4.408 4.340 -0.005 0.000 0.200 189 L C 2.332 179.229 176.870 0.045 0.000 1.077 189 L CA 1.681 56.541 54.840 0.034 0.000 0.766 189 L CB -0.922 41.154 42.059 0.029 0.000 0.931 189 L HN 0.155 nan 8.230 nan 0.000 0.452 190 G N -1.363 107.467 108.800 0.050 0.000 2.404 190 G HA2 -0.225 3.732 3.960 -0.005 0.000 0.214 190 G HA3 -0.225 3.732 3.960 -0.005 0.000 0.214 190 G C 1.086 176.045 174.900 0.098 0.000 1.189 190 G CA 0.814 45.952 45.100 0.063 0.000 0.789 190 G HN 0.349 nan 8.290 nan 0.000 0.533 191 D N 0.278 120.738 120.400 0.099 0.000 2.277 191 D HA 0.068 4.704 4.640 -0.005 0.000 0.208 191 D C 2.545 178.905 176.300 0.101 0.000 0.962 191 D CA 0.864 54.951 54.000 0.145 0.000 0.865 191 D CB -0.310 40.598 40.800 0.179 0.000 0.939 191 D HN 0.285 nan 8.370 nan 0.000 0.510 192 G N 0.718 109.547 108.800 0.049 0.000 2.402 192 G HA2 -0.213 3.744 3.960 -0.005 0.000 0.216 192 G HA3 -0.213 3.744 3.960 -0.005 0.000 0.216 192 G C 1.553 176.464 174.900 0.019 0.000 1.162 192 G CA 0.379 45.476 45.100 -0.005 0.000 0.777 192 G HN 0.257 nan 8.290 nan 0.000 0.539 193 L N -0.343 120.915 121.223 0.059 0.000 2.043 193 L HA -0.001 4.336 4.340 -0.005 0.000 0.212 193 L C 2.451 179.369 176.870 0.079 0.000 1.075 193 L CA 1.816 56.694 54.840 0.062 0.000 0.752 193 L CB -0.549 41.556 42.059 0.076 0.000 0.891 193 L HN 0.235 nan 8.230 nan 0.000 0.432 194 F N 0.220 120.168 119.950 -0.004 0.000 2.075 194 F HA -0.206 4.317 4.527 -0.005 0.000 0.297 194 F C 2.817 178.616 175.800 -0.002 0.000 1.113 194 F CA 2.062 60.072 58.000 0.016 0.000 1.218 194 F CB -0.382 38.649 39.000 0.051 0.000 0.984 194 F HN 0.057 nan 8.300 nan 0.000 0.472 195 R N 0.492 121.046 120.500 0.091 0.000 2.083 195 R HA -0.212 4.125 4.340 -0.005 0.000 0.237 195 R C 1.939 178.199 176.300 -0.068 0.000 1.137 195 R CA 2.064 58.121 56.100 -0.072 0.000 0.951 195 R CB -0.571 29.477 30.300 -0.419 0.000 0.851 195 R HN 0.322 nan 8.270 nan 0.000 0.434 196 N N 0.800 119.466 118.700 -0.055 0.000 2.106 196 N HA -0.143 4.594 4.740 -0.005 0.000 0.188 196 N C 1.976 177.467 175.510 -0.031 0.000 1.029 196 N CA 1.530 54.562 53.050 -0.030 0.000 0.848 196 N CB -0.338 38.139 38.487 -0.016 0.000 1.007 196 N HN 0.295 nan 8.380 nan 0.000 0.423 197 I N 1.132 121.668 120.570 -0.058 0.000 2.226 197 I HA -0.214 3.953 4.170 -0.005 0.000 0.245 197 I C 1.855 177.945 176.117 -0.045 0.000 1.100 197 I CA 0.671 61.938 61.300 -0.055 0.000 1.374 197 I CB -0.154 37.798 38.000 -0.080 0.000 1.057 197 I HN 0.046 nan 8.210 nan 0.000 0.413 198 I N 0.823 121.323 120.570 -0.117 0.000 2.179 198 I HA -0.270 3.897 4.170 -0.005 0.000 0.242 198 I C 2.902 179.105 176.117 0.144 0.000 1.088 198 I CA 2.394 63.689 61.300 -0.008 0.000 1.357 198 I CB -1.851 36.072 38.000 -0.127 0.000 1.051 198 I HN 0.400 nan 8.210 nan 0.000 0.409 199 T N -1.460 113.140 114.554 0.077 0.000 2.867 199 T HA -0.118 4.229 4.350 -0.005 0.000 0.268 199 T C 1.641 176.370 174.700 0.048 0.000 1.057 199 T CA 1.094 63.248 62.100 0.090 0.000 1.136 199 T CB -0.337 68.571 68.868 0.067 0.000 0.874 199 T HN 0.407 nan 8.240 nan 0.000 0.466 200 E N 1.120 121.337 120.200 0.028 0.000 2.028 200 E HA 0.028 4.375 4.350 -0.005 0.000 0.191 200 E C 2.273 178.872 176.600 -0.001 0.000 0.988 200 E CA 1.265 57.671 56.400 0.010 0.000 0.799 200 E CB -0.288 29.416 29.700 0.007 0.000 0.755 200 E HN 0.475 nan 8.360 nan 0.000 0.447 201 I N 1.319 121.904 120.570 0.026 0.000 2.335 201 I HA -0.211 3.956 4.170 -0.005 0.000 0.251 201 I C 2.476 178.512 176.117 -0.135 0.000 1.129 201 I CA 1.187 62.505 61.300 0.030 0.000 1.402 201 I CB -0.766 37.319 38.000 0.143 0.000 1.069 201 I HN 0.206 nan 8.210 nan 0.000 0.424 202 G N 0.342 108.985 108.800 -0.261 0.000 2.433 202 G HA2 -0.249 3.708 3.960 -0.005 0.000 0.216 202 G HA3 -0.249 3.708 3.960 -0.005 0.000 0.216 202 G C 1.569 176.341 174.900 -0.213 0.000 1.186 202 G CA 0.431 45.212 45.100 -0.532 0.000 0.779 202 G HN 0.402 nan 8.290 nan 0.000 0.543 203 Q N -0.067 119.678 119.800 -0.092 0.000 2.123 203 Q HA 0.043 4.379 4.340 -0.005 0.000 0.199 203 Q C 2.571 178.535 176.000 -0.060 0.000 0.966 203 Q CA 1.079 56.851 55.803 -0.053 0.000 0.845 203 Q CB -0.008 28.717 28.738 -0.021 0.000 0.907 203 Q HN 0.405 nan 8.270 nan 0.000 0.439 204 K N 0.392 120.755 120.400 -0.063 0.000 2.137 204 K HA -0.054 4.263 4.320 -0.005 0.000 0.202 204 K C 1.494 178.023 176.600 -0.117 0.000 1.052 204 K CA 1.019 57.264 56.287 -0.070 0.000 0.961 204 K CB 0.262 32.733 32.500 -0.049 0.000 0.741 204 K HN 0.195 nan 8.250 nan 0.000 0.452 205 E N -0.813 119.299 120.200 -0.148 0.000 2.447 205 E HA 0.042 4.389 4.350 -0.005 0.000 0.204 205 E C -0.463 175.751 176.600 -0.644 0.000 0.977 205 E CA 0.232 56.426 56.400 -0.343 0.000 0.950 205 E CB 0.590 30.107 29.700 -0.306 0.000 0.975 205 E HN 0.219 nan 8.360 nan 0.000 0.496 206 Y N -0.153 119.993 120.300 -0.257 0.000 2.513 206 Y HA 0.252 4.799 4.550 -0.005 0.000 0.341 206 Y C -2.229 173.560 175.900 -0.184 0.000 1.075 206 Y CA -2.005 55.949 58.100 -0.242 0.000 1.190 206 Y CB 1.098 39.319 38.460 -0.398 0.000 1.111 206 Y HN 0.021 nan 8.280 nan 0.000 0.644 207 P HA -0.063 nan 4.420 nan 0.000 0.221 207 P C 0.798 178.108 177.300 0.016 0.000 1.150 207 P CA 1.338 64.426 63.100 -0.019 0.000 0.800 207 P CB 0.534 32.214 31.700 -0.034 0.000 0.787 208 D N -0.774 119.646 120.400 0.033 0.000 2.371 208 D HA 0.024 4.661 4.640 -0.005 0.000 0.221 208 D C 0.724 177.072 176.300 0.080 0.000 0.986 208 D CA 0.674 54.703 54.000 0.049 0.000 0.899 208 D CB -0.114 40.714 40.800 0.047 0.000 0.902 208 D HN 0.256 nan 8.370 nan 0.000 0.530 209 I N 1.006 121.639 120.570 0.104 0.000 2.404 209 I HA 0.116 4.282 4.170 -0.005 0.000 0.293 209 I C -0.287 175.916 176.117 0.143 0.000 0.992 209 I CA -0.917 60.474 61.300 0.150 0.000 1.149 209 I CB 1.718 39.863 38.000 0.243 0.000 1.315 209 I HN -0.389 nan 8.210 nan 0.000 0.446 210 D N 5.690 126.178 120.400 0.147 0.000 2.339 210 D HA 0.243 4.880 4.640 -0.005 0.000 0.256 210 D C -0.323 176.089 176.300 0.186 0.000 1.214 210 D CA 0.095 54.176 54.000 0.135 0.000 0.877 210 D CB 1.190 42.057 40.800 0.111 0.000 1.111 210 D HN 0.031 nan 8.370 nan 0.000 0.478 211 V N 1.887 121.911 119.914 0.182 0.000 2.644 211 V HA 0.711 4.828 4.120 -0.005 0.000 0.295 211 V C 0.513 176.706 176.094 0.164 0.000 1.053 211 V CA -0.567 61.867 62.300 0.223 0.000 0.987 211 V CB 1.454 33.412 31.823 0.225 0.000 1.006 211 V HN 0.714 nan 8.190 nan 0.000 0.472 212 S N 1.775 117.576 115.700 0.169 0.000 2.643 212 S HA 0.786 5.253 4.470 -0.005 0.000 0.270 212 S C -0.898 173.808 174.600 0.177 0.000 1.166 212 S CA -0.875 57.417 58.200 0.154 0.000 0.815 212 S CB 1.911 65.198 63.200 0.144 0.000 1.139 212 S HN 0.655 nan 8.310 nan 0.000 0.472 213 S N 0.103 115.915 115.700 0.186 0.000 2.570 213 S HA 0.835 5.302 4.470 -0.005 0.000 0.286 213 S C -1.285 173.424 174.600 0.181 0.000 1.099 213 S CA -0.721 57.629 58.200 0.250 0.000 0.913 213 S CB 1.542 64.952 63.200 0.350 0.000 1.085 213 S HN 0.859 nan 8.310 nan 0.000 0.480 214 I N 1.615 122.229 120.570 0.072 0.000 2.680 214 I HA 0.455 4.622 4.170 -0.005 0.000 0.291 214 I C -1.549 174.351 176.117 -0.361 0.000 1.244 214 I CA -0.911 60.359 61.300 -0.050 0.000 1.042 214 I CB 1.062 39.091 38.000 0.048 0.000 1.277 214 I HN 0.662 nan 8.210 nan 0.000 0.423 215 I N 7.392 127.764 120.570 -0.330 0.000 2.648 215 I HA 0.005 4.172 4.170 -0.005 0.000 0.284 215 I C 1.317 177.234 176.117 -0.335 0.000 1.153 215 I CA 0.261 61.313 61.300 -0.413 0.000 1.426 215 I CB 1.441 39.322 38.000 -0.197 0.000 1.381 215 I HN 0.533 nan 8.210 nan 0.000 0.571 216 V N 5.908 125.562 119.914 -0.433 0.000 2.392 216 V HA -0.295 3.822 4.120 -0.005 0.000 0.249 216 V C 1.908 177.829 176.094 -0.287 0.000 1.059 216 V CA 2.720 64.760 62.300 -0.433 0.000 1.051 216 V CB -0.559 30.794 31.823 -0.785 0.000 0.658 216 V HN 1.050 nan 8.190 nan 0.000 0.455 217 D N -0.516 119.742 120.400 -0.236 0.000 2.117 217 D HA -0.257 4.380 4.640 -0.005 0.000 0.197 217 D C 2.050 178.291 176.300 -0.099 0.000 0.987 217 D CA 1.918 55.830 54.000 -0.147 0.000 0.829 217 D CB -1.145 39.588 40.800 -0.113 0.000 0.961 217 D HN 0.609 nan 8.370 nan 0.000 0.460 218 N N 0.459 119.107 118.700 -0.087 0.000 2.223 218 N HA -0.168 4.569 4.740 -0.005 0.000 0.185 218 N C 1.755 177.263 175.510 -0.004 0.000 1.016 218 N CA 1.227 54.255 53.050 -0.037 0.000 0.863 218 N CB -0.079 38.394 38.487 -0.024 0.000 0.983 218 N HN 0.281 nan 8.380 nan 0.000 0.429 219 A N 0.025 122.812 122.820 -0.056 0.000 1.968 219 A HA -0.012 4.305 4.320 -0.005 0.000 0.217 219 A C 2.405 179.944 177.584 -0.075 0.000 1.169 219 A CA 1.138 53.140 52.037 -0.058 0.000 0.638 219 A CB -0.391 18.468 19.000 -0.235 0.000 0.812 219 A HN 0.317 nan 8.150 nan 0.000 0.446 220 S N -0.748 114.896 115.700 -0.094 0.000 2.355 220 S HA -0.152 4.315 4.470 -0.005 0.000 0.222 220 S C 2.060 176.643 174.600 -0.029 0.000 1.031 220 S CA 1.556 59.708 58.200 -0.079 0.000 0.993 220 S CB -0.372 62.778 63.200 -0.084 0.000 0.859 220 S HN 0.657 nan 8.310 nan 0.000 0.453 221 M N 0.985 120.577 119.600 -0.014 0.000 2.080 221 M HA -0.193 4.284 4.480 -0.005 0.000 0.260 221 M C 2.179 178.502 176.300 0.039 0.000 1.068 221 M CA 1.630 56.932 55.300 0.004 0.000 1.109 221 M CB -0.199 32.401 32.600 -0.000 0.000 1.342 221 M HN 0.161 nan 8.290 nan 0.000 0.405 222 Q N 0.088 119.941 119.800 0.088 0.000 2.226 222 Q HA -0.038 4.299 4.340 -0.005 0.000 0.204 222 Q C 1.819 177.954 176.000 0.226 0.000 0.975 222 Q CA 2.038 57.933 55.803 0.154 0.000 0.866 222 Q CB -0.345 28.556 28.738 0.271 0.000 0.915 222 Q HN 0.660 nan 8.270 nan 0.000 0.440 223 A N -0.675 122.273 122.820 0.214 0.000 1.970 223 A HA -0.047 4.269 4.320 -0.005 0.000 0.216 223 A C 1.942 179.551 177.584 0.041 0.000 1.170 223 A CA 1.313 53.450 52.037 0.166 0.000 0.645 223 A CB -0.437 18.556 19.000 -0.012 0.000 0.816 223 A HN 0.329 nan 8.150 nan 0.000 0.447 224 V N -3.960 115.962 119.914 0.012 0.000 3.235 224 V HA 0.392 4.508 4.120 -0.005 0.000 0.259 224 V C 1.973 178.066 176.094 -0.002 0.000 1.133 224 V CA 1.289 63.582 62.300 -0.012 0.000 1.128 224 V CB -0.357 31.454 31.823 -0.020 0.000 0.757 224 V HN 0.412 nan 8.190 nan 0.000 0.469 225 A N 0.905 123.732 122.820 0.012 0.000 1.944 225 A HA 0.357 4.674 4.320 -0.005 0.000 0.207 225 A C 1.426 179.018 177.584 0.013 0.000 1.265 225 A CA 0.466 52.509 52.037 0.011 0.000 0.712 225 A CB 0.206 19.212 19.000 0.011 0.000 0.915 225 A HN 0.564 nan 8.150 nan 0.000 0.470 226 K N -0.278 120.127 120.400 0.008 0.000 3.029 226 K HA 0.266 4.583 4.320 -0.005 0.000 0.169 226 K C -2.569 173.996 176.600 -0.058 0.000 1.090 226 K CA -1.430 54.854 56.287 -0.004 0.000 0.883 226 K CB 1.500 33.983 32.500 -0.030 0.000 1.080 226 K HN 0.068 nan 8.250 nan 0.000 0.613 227 P HA -0.150 nan 4.420 nan 0.000 0.221 227 P C 0.539 177.768 177.300 -0.119 0.000 1.145 227 P CA 1.225 64.289 63.100 -0.061 0.000 0.795 227 P CB 0.105 31.689 31.700 -0.193 0.000 0.775 228 H N -0.458 118.595 119.070 -0.028 0.000 2.491 228 H HA -0.091 4.462 4.556 -0.005 0.000 0.290 228 H C 2.180 177.458 175.328 -0.083 0.000 1.050 228 H CA 1.144 57.176 56.048 -0.025 0.000 1.309 228 H CB -0.479 29.270 29.762 -0.023 0.000 1.392 228 H HN 0.331 nan 8.280 nan 0.000 0.554 229 Q N 0.586 120.301 119.800 -0.141 0.000 2.364 229 Q HA -0.084 4.253 4.340 -0.005 0.000 0.207 229 Q C -0.311 175.496 176.000 -0.322 0.000 0.970 229 Q CA 0.664 56.289 55.803 -0.297 0.000 0.888 229 Q CB 0.004 28.446 28.738 -0.493 0.000 0.951 229 Q HN 0.365 nan 8.270 nan 0.000 0.469 230 F N 0.201 120.178 119.950 0.044 0.000 2.403 230 F HA 0.302 4.827 4.527 -0.004 0.000 0.326 230 F C 0.801 176.636 175.800 0.059 0.000 1.081 230 F CA -0.934 57.090 58.000 0.040 0.000 1.041 230 F CB 1.393 40.401 39.000 0.014 0.000 1.234 230 F HN -0.063 nan 8.300 nan 0.000 0.503 231 D N 0.031 120.604 120.400 0.288 0.000 3.000 231 D HA 0.137 4.774 4.640 -0.005 0.000 0.190 231 D C -0.831 175.578 176.300 0.183 0.000 1.503 231 D CA 0.567 54.688 54.000 0.200 0.000 1.496 231 D CB 0.430 41.329 40.800 0.165 0.000 1.163 231 D HN 0.084 nan 8.370 nan 0.000 0.231 232 V N 2.993 123.002 119.914 0.158 0.000 2.370 232 V HA 0.406 4.523 4.120 -0.005 0.000 0.283 232 V C -0.053 176.083 176.094 0.072 0.000 1.023 232 V CA -0.559 61.812 62.300 0.118 0.000 0.857 232 V CB 1.353 33.240 31.823 0.108 0.000 0.985 232 V HN 0.179 nan 8.190 nan 0.000 0.443 233 L N 5.848 127.093 121.223 0.037 0.000 2.275 233 L HA 0.590 4.926 4.340 -0.005 0.000 0.288 233 L C -0.526 176.354 176.870 0.017 0.000 1.046 233 L CA -0.638 54.195 54.840 -0.011 0.000 0.805 233 L CB 1.676 43.676 42.059 -0.099 0.000 1.193 233 L HN 0.361 nan 8.230 nan 0.000 0.426 234 V N 1.761 121.705 119.914 0.050 0.000 2.417 234 V HA 0.645 4.762 4.120 -0.005 0.000 0.291 234 V C 0.191 176.430 176.094 0.242 0.000 1.024 234 V CA -0.450 61.918 62.300 0.114 0.000 0.861 234 V CB 1.537 33.408 31.823 0.080 0.000 0.985 234 V HN 0.907 nan 8.190 nan 0.000 0.436 235 T N 3.135 117.811 114.554 0.203 0.000 2.883 235 T HA 0.696 5.043 4.350 -0.005 0.000 0.301 235 T C -3.142 171.518 174.700 -0.067 0.000 1.158 235 T CA -2.305 59.852 62.100 0.094 0.000 1.007 235 T CB 2.574 71.482 68.868 0.067 0.000 1.186 235 T HN 0.362 nan 8.240 nan 0.000 0.499 236 P HA 0.130 nan 4.420 nan 0.000 0.271 236 P C 1.263 178.380 177.300 -0.304 0.000 1.233 236 P CA -0.226 62.604 63.100 -0.450 0.000 0.789 236 P CB 0.346 31.629 31.700 -0.695 0.000 0.951 237 S N 1.305 116.858 115.700 -0.246 0.000 2.372 237 S HA -0.262 4.205 4.470 -0.005 0.000 0.227 237 S C 1.698 176.083 174.600 -0.360 0.000 1.044 237 S CA 1.791 59.856 58.200 -0.224 0.000 1.050 237 S CB -1.302 61.658 63.200 -0.399 0.000 0.901 237 S HN 0.502 nan 8.310 nan 0.000 0.447 238 M N -0.351 118.911 119.600 -0.564 0.000 2.374 238 M HA 0.068 4.545 4.480 -0.005 0.000 0.264 238 M C 0.974 177.036 176.300 -0.397 0.000 1.067 238 M CA 1.456 56.421 55.300 -0.558 0.000 1.103 238 M CB -1.520 30.699 32.600 -0.635 0.000 1.402 238 M HN 0.364 nan 8.290 nan 0.000 0.444 239 Y N 0.481 120.701 120.300 -0.133 0.000 2.444 239 Y HA 0.502 5.050 4.550 -0.003 0.000 0.249 239 Y C 2.492 178.338 175.900 -0.090 0.000 1.134 239 Y CA -0.190 57.842 58.100 -0.115 0.000 1.261 239 Y CB -1.109 37.269 38.460 -0.137 0.000 1.143 239 Y HN 0.252 nan 8.280 nan 0.000 0.523 240 G N -0.535 108.278 108.800 0.021 0.000 2.403 240 G HA2 -0.184 3.773 3.960 -0.005 0.000 0.216 240 G HA3 -0.184 3.773 3.960 -0.005 0.000 0.216 240 G C 1.790 176.713 174.900 0.038 0.000 1.154 240 G CA 1.447 46.565 45.100 0.030 0.000 0.784 240 G HN 0.273 nan 8.290 nan 0.000 0.538 241 T N 1.120 115.694 114.554 0.033 0.000 2.708 241 T HA -0.061 4.286 4.350 -0.005 0.000 0.266 241 T C 2.402 177.117 174.700 0.025 0.000 1.037 241 T CA 1.026 63.151 62.100 0.041 0.000 1.146 241 T CB -0.182 68.708 68.868 0.037 0.000 0.865 241 T HN 0.235 nan 8.240 nan 0.000 0.435 242 I N 0.564 121.144 120.570 0.017 0.000 2.163 242 I HA -0.129 4.038 4.170 -0.005 0.000 0.240 242 I C 2.256 178.344 176.117 -0.048 0.000 1.081 242 I CA 1.160 62.456 61.300 -0.007 0.000 1.353 242 I CB -0.346 37.656 38.000 0.003 0.000 1.054 242 I HN 0.204 nan 8.210 nan 0.000 0.407 243 L N 0.389 121.577 121.223 -0.058 0.000 2.079 243 L HA -0.175 4.161 4.340 -0.005 0.000 0.210 243 L C 2.584 179.341 176.870 -0.188 0.000 1.081 243 L CA 1.559 56.321 54.840 -0.130 0.000 0.752 243 L CB -1.113 40.869 42.059 -0.129 0.000 0.896 243 L HN 0.361 nan 8.230 nan 0.000 0.433 244 G N -0.724 108.033 108.800 -0.071 0.000 2.443 244 G HA2 -0.204 3.753 3.960 -0.005 0.000 0.219 244 G HA3 -0.204 3.753 3.960 -0.005 0.000 0.219 244 G C 1.423 176.291 174.900 -0.053 0.000 1.131 244 G CA 0.333 45.445 45.100 0.019 0.000 0.775 244 G HN 0.308 nan 8.290 nan 0.000 0.547 245 N N 0.278 118.948 118.700 -0.051 0.000 2.376 245 N HA 0.073 4.810 4.740 -0.005 0.000 0.177 245 N C 2.191 177.638 175.510 -0.104 0.000 1.024 245 N CA 0.231 53.261 53.050 -0.034 0.000 0.893 245 N CB 0.121 38.605 38.487 -0.004 0.000 0.980 245 N HN 0.303 nan 8.380 nan 0.000 0.439 246 I N 0.793 121.265 120.570 -0.163 0.000 2.226 246 I HA -0.154 4.012 4.170 -0.005 0.000 0.245 246 I C 2.447 178.395 176.117 -0.282 0.000 1.100 246 I CA 1.158 62.351 61.300 -0.178 0.000 1.374 246 I CB -0.546 37.352 38.000 -0.169 0.000 1.057 246 I HN 0.106 nan 8.210 nan 0.000 0.413 247 G N 0.484 108.941 108.800 -0.571 0.000 2.442 247 G HA2 -0.276 3.681 3.960 -0.005 0.000 0.219 247 G HA3 -0.276 3.681 3.960 -0.005 0.000 0.219 247 G C 1.819 176.437 174.900 -0.470 0.000 1.141 247 G CA 0.939 45.412 45.100 -1.046 0.000 0.763 247 G HN 0.506 nan 8.290 nan 0.000 0.554 248 A N 1.010 123.748 122.820 -0.137 0.000 1.897 248 A HA 0.395 4.712 4.320 -0.005 0.000 0.215 248 A C 2.825 180.437 177.584 0.046 0.000 1.181 248 A CA 2.008 54.144 52.037 0.165 0.000 0.620 248 A CB -0.768 18.345 19.000 0.190 0.000 0.821 248 A HN 0.760 nan 8.150 nan 0.000 0.443 249 A N -0.401 122.408 122.820 -0.018 0.000 1.902 249 A HA -0.055 4.262 4.320 -0.005 0.000 0.217 249 A C 1.973 179.546 177.584 -0.018 0.000 1.181 249 A CA 1.720 53.746 52.037 -0.019 0.000 0.623 249 A CB -0.610 18.370 19.000 -0.033 0.000 0.818 249 A HN 0.383 nan 8.150 nan 0.000 0.443 250 L N -0.191 121.004 121.223 -0.045 0.000 2.043 250 L HA -0.195 4.141 4.340 -0.005 0.000 0.212 250 L C 2.191 179.065 176.870 0.007 0.000 1.075 250 L CA 2.196 57.014 54.840 -0.036 0.000 0.752 250 L CB -0.771 41.240 42.059 -0.080 0.000 0.891 250 L HN 0.714 nan 8.230 nan 0.000 0.432 251 I N -4.706 115.891 120.570 0.046 0.000 3.928 251 I HA 0.488 4.655 4.170 -0.005 0.000 0.335 251 I C 1.207 177.359 176.117 0.060 0.000 1.325 251 I CA 0.538 61.882 61.300 0.074 0.000 1.107 251 I CB 0.025 38.105 38.000 0.133 0.000 1.014 251 I HN 0.194 nan 8.210 nan 0.000 0.400 252 G N 0.306 109.128 108.800 0.038 0.000 2.168 252 G HA2 0.179 4.136 3.960 -0.005 0.000 0.197 252 G HA3 0.179 4.136 3.960 -0.005 0.000 0.197 252 G C 0.466 175.369 174.900 0.005 0.000 0.997 252 G CA -0.318 44.794 45.100 0.020 0.000 0.658 252 G HN 1.503 nan 8.290 nan 0.000 0.513 253 G N -1.437 107.371 108.800 0.014 0.000 2.392 253 G HA2 0.421 4.378 3.960 -0.005 0.000 0.677 253 G HA3 0.421 4.378 3.960 -0.005 0.000 0.677 253 G C -1.464 173.422 174.900 -0.023 0.000 1.334 253 G CA 0.178 45.272 45.100 -0.010 0.000 0.961 253 G HN 0.389 nan 8.290 nan 0.000 0.616 254 P HA 0.021 nan 4.420 nan 0.000 0.220 254 P C 1.963 179.083 177.300 -0.299 0.000 1.148 254 P CA 1.759 64.780 63.100 -0.132 0.000 0.803 254 P CB -0.007 31.594 31.700 -0.164 0.000 0.782 255 G N -0.730 107.879 108.800 -0.317 0.000 2.586 255 G HA2 -0.147 3.810 3.960 -0.005 0.000 0.215 255 G HA3 -0.147 3.810 3.960 -0.005 0.000 0.215 255 G C 1.081 175.913 174.900 -0.113 0.000 1.128 255 G CA 0.400 45.318 45.100 -0.304 0.000 0.774 255 G HN 0.290 nan 8.290 nan 0.000 0.543 256 L N 0.132 121.317 121.223 -0.063 0.000 2.858 256 L HA 0.277 4.614 4.340 -0.005 0.000 0.251 256 L C -0.200 176.675 176.870 0.007 0.000 1.149 256 L CA -0.179 54.663 54.840 0.004 0.000 0.955 256 L CB 1.197 43.276 42.059 0.033 0.000 1.289 256 L HN -0.124 nan 8.230 nan 0.000 0.542 257 V N 1.236 121.130 119.914 -0.033 0.000 2.311 257 V HA 0.506 4.623 4.120 -0.005 0.000 0.275 257 V C 0.733 176.760 176.094 -0.111 0.000 1.022 257 V CA -0.694 61.536 62.300 -0.118 0.000 0.830 257 V CB 0.958 32.693 31.823 -0.148 0.000 1.012 257 V HN 0.221 nan 8.190 nan 0.000 0.452 258 A N 4.054 126.815 122.820 -0.099 0.000 2.386 258 A HA 0.827 5.144 4.320 -0.005 0.000 0.246 258 A C 0.652 178.184 177.584 -0.086 0.000 1.089 258 A CA 0.495 52.506 52.037 -0.043 0.000 0.790 258 A CB 0.542 19.548 19.000 0.010 0.000 1.042 258 A HN 1.187 nan 8.150 nan 0.000 0.497 259 G N -1.843 106.949 108.800 -0.014 0.000 2.677 259 G HA2 0.784 4.741 3.960 -0.005 0.000 0.291 259 G HA3 0.784 4.741 3.960 -0.005 0.000 0.291 259 G C -0.996 173.891 174.900 -0.021 0.000 1.435 259 G CA 0.197 45.270 45.100 -0.046 0.000 0.826 259 G HN 1.970 nan 8.290 nan 0.000 0.491 260 A N 0.497 123.234 122.820 -0.139 0.000 2.604 260 A HA 0.828 5.145 4.320 -0.005 0.000 0.295 260 A C -1.535 175.739 177.584 -0.517 0.000 1.067 260 A CA -0.864 50.900 52.037 -0.454 0.000 0.683 260 A CB 1.744 20.512 19.000 -0.386 0.000 1.281 260 A HN 0.598 nan 8.150 nan 0.000 0.407 261 N N 0.424 118.597 118.700 -0.878 0.000 2.352 261 N HA 0.675 5.412 4.740 -0.005 0.000 0.291 261 N C -1.924 173.072 175.510 -0.858 0.000 1.040 261 N CA 0.073 52.739 53.050 -0.641 0.000 0.864 261 N CB 1.621 39.833 38.487 -0.459 0.000 1.440 261 N HN 0.461 nan 8.380 nan 0.000 0.483 262 F N 0.002 119.667 119.950 -0.476 0.000 2.546 262 F HA 0.693 5.217 4.527 -0.005 0.000 0.320 262 F C 1.056 176.527 175.800 -0.548 0.000 1.076 262 F CA -0.584 57.168 58.000 -0.414 0.000 0.928 262 F CB 2.168 41.025 39.000 -0.239 0.000 1.189 262 F HN 0.377 nan 8.300 nan 0.000 0.465 263 G N 0.845 109.584 108.800 -0.102 0.000 3.108 263 G HA2 0.369 4.325 3.960 -0.005 0.000 0.268 263 G HA3 0.369 4.325 3.960 -0.005 0.000 0.268 263 G C 0.240 175.218 174.900 0.130 0.000 1.361 263 G CA -0.779 44.281 45.100 -0.068 0.000 1.047 263 G HN 0.644 nan 8.290 nan 0.000 0.540 264 R N -0.919 119.736 120.500 0.259 0.000 2.073 264 R HA -0.054 4.283 4.340 -0.005 0.000 0.234 264 R C 0.898 177.236 176.300 0.063 0.000 1.134 264 R CA 2.023 58.248 56.100 0.209 0.000 0.952 264 R CB -0.025 30.389 30.300 0.190 0.000 0.850 264 R HN 0.481 nan 8.270 nan 0.000 0.433 265 D N -1.663 118.665 120.400 -0.120 0.000 2.407 265 D HA 0.067 4.704 4.640 -0.005 0.000 0.208 265 D C -0.563 175.381 176.300 -0.592 0.000 1.083 265 D CA 0.421 54.158 54.000 -0.438 0.000 0.844 265 D CB 0.561 40.894 40.800 -0.777 0.000 0.967 265 D HN 0.160 nan 8.370 nan 0.000 0.506 266 Y N 0.060 120.410 120.300 0.082 0.000 2.512 266 Y HA 0.606 5.154 4.550 -0.003 0.000 0.348 266 Y C -0.259 175.604 175.900 -0.061 0.000 0.990 266 Y CA -1.338 56.776 58.100 0.023 0.000 1.033 266 Y CB 2.163 40.610 38.460 -0.022 0.000 1.259 266 Y HN -0.233 nan 8.280 nan 0.000 0.461 267 A N 1.514 124.346 122.820 0.020 0.000 2.422 267 A HA 0.855 5.172 4.320 -0.005 0.000 0.302 267 A C -1.908 175.444 177.584 -0.386 0.000 1.041 267 A CA -0.721 51.074 52.037 -0.402 0.000 0.708 267 A CB 1.431 20.083 19.000 -0.580 0.000 1.257 267 A HN 0.486 nan 8.150 nan 0.000 0.414 268 V N 2.518 122.038 119.914 -0.656 0.000 2.525 268 V HA 0.460 4.577 4.120 -0.005 0.000 0.299 268 V C -1.233 174.493 176.094 -0.613 0.000 1.034 268 V CA -0.276 61.787 62.300 -0.394 0.000 0.863 268 V CB 1.210 32.875 31.823 -0.263 0.000 0.999 268 V HN 0.749 nan 8.190 nan 0.000 0.423 269 F N 3.617 123.446 119.950 -0.201 0.000 2.399 269 F HA 0.740 5.265 4.527 -0.004 0.000 0.334 269 F C 0.468 176.194 175.800 -0.123 0.000 1.097 269 F CA -0.209 57.690 58.000 -0.168 0.000 1.076 269 F CB 1.526 40.461 39.000 -0.108 0.000 1.162 269 F HN 0.676 nan 8.300 nan 0.000 0.495 270 E N 2.246 122.462 120.200 0.025 0.000 2.389 270 E HA 0.375 4.722 4.350 -0.005 0.000 0.281 270 E C -3.300 173.290 176.600 -0.016 0.000 1.072 270 E CA -2.419 53.969 56.400 -0.019 0.000 0.845 270 E CB 1.714 31.374 29.700 -0.067 0.000 1.239 270 E HN 0.089 nan 8.360 nan 0.000 0.434 271 P HA 0.058 nan 4.420 nan 0.000 0.264 271 P C 0.771 178.072 177.300 0.002 0.000 1.193 271 P CA 0.633 63.756 63.100 0.038 0.000 0.763 271 P CB 0.759 32.551 31.700 0.154 0.000 0.810 272 G N 1.910 110.683 108.800 -0.046 0.000 2.509 272 G HA2 -0.167 3.790 3.960 -0.005 0.000 0.218 272 G HA3 -0.167 3.790 3.960 -0.005 0.000 0.218 272 G C 1.216 176.105 174.900 -0.018 0.000 1.124 272 G CA 0.436 45.484 45.100 -0.087 0.000 0.776 272 G HN 0.462 nan 8.290 nan 0.000 0.547 273 S N -0.783 114.934 115.700 0.029 0.000 2.539 273 S HA 0.236 4.703 4.470 -0.005 0.000 0.221 273 S C 1.138 175.782 174.600 0.073 0.000 0.987 273 S CA -0.391 57.856 58.200 0.078 0.000 0.929 273 S CB 0.323 63.582 63.200 0.097 0.000 0.832 273 S HN 0.318 nan 8.310 nan 0.000 0.492 274 R N 1.068 121.612 120.500 0.073 0.000 3.758 274 R HA -0.174 4.163 4.340 -0.005 0.000 0.299 274 R C -0.193 176.169 176.300 0.104 0.000 1.182 274 R CA 0.762 56.889 56.100 0.045 0.000 0.809 274 R CB -3.084 27.220 30.300 0.005 0.000 1.249 274 R HN 0.597 nan 8.270 nan 0.000 0.497 275 H N -2.217 116.844 119.070 -0.016 0.000 2.776 275 H HA -0.233 4.320 4.556 -0.005 0.000 0.300 275 H C 1.486 176.860 175.328 0.076 0.000 1.161 275 H CA 0.669 56.744 56.048 0.045 0.000 1.147 275 H CB -1.421 28.410 29.762 0.114 0.000 1.366 275 H HN 0.341 nan 8.280 nan 0.000 0.397 276 V N -2.648 117.339 119.914 0.120 0.000 2.277 276 V HA -0.300 3.817 4.120 -0.005 0.000 0.255 276 V C 2.194 178.354 176.094 0.110 0.000 1.074 276 V CA 2.383 64.742 62.300 0.099 0.000 1.058 276 V CB -0.892 30.972 31.823 0.069 0.000 0.656 276 V HN 0.511 nan 8.190 nan 0.000 0.449 277 G N -1.033 107.819 108.800 0.087 0.000 2.720 277 G HA2 0.290 4.247 3.960 -0.005 0.000 0.204 277 G HA3 0.290 4.247 3.960 -0.005 0.000 0.204 277 G C 0.714 175.654 174.900 0.067 0.000 1.113 277 G CA -0.063 45.077 45.100 0.066 0.000 0.805 277 G HN 0.401 nan 8.290 nan 0.000 0.536 282 G N 1.965 110.734 108.800 -0.050 0.000 2.352 282 G HA2 0.139 4.096 3.960 -0.005 0.000 0.302 282 G HA3 0.139 4.096 3.960 -0.005 0.000 0.302 282 G C -1.755 173.118 174.900 -0.044 0.000 1.370 282 G CA -0.891 44.185 45.100 -0.040 0.000 0.918 282 G HN 0.212 nan 8.290 nan 0.000 0.610 283 Q N 0.748 120.527 119.800 -0.035 0.000 2.293 283 Q HA 0.303 4.640 4.340 -0.005 0.000 0.251 283 Q C 1.092 177.075 176.000 -0.029 0.000 0.930 283 Q CA -0.031 55.751 55.803 -0.035 0.000 0.893 283 Q CB 0.789 29.510 28.738 -0.028 0.000 1.215 283 Q HN 0.865 nan 8.270 nan 0.000 0.425 284 N N 0.699 119.381 118.700 -0.031 0.000 2.721 284 N HA -0.235 4.502 4.740 -0.005 0.000 0.249 284 N C 0.319 175.822 175.510 -0.012 0.000 1.072 284 N CA 0.544 53.583 53.050 -0.018 0.000 0.710 284 N CB -0.331 38.151 38.487 -0.008 0.000 0.993 284 N HN 0.453 nan 8.380 nan 0.000 0.547 285 V N -3.616 116.285 119.914 -0.023 0.000 3.612 285 V HA 0.543 4.660 4.120 -0.005 0.000 0.268 285 V C 1.069 177.145 176.094 -0.030 0.000 1.365 285 V CA 0.665 62.950 62.300 -0.024 0.000 1.044 285 V CB 0.338 32.143 31.823 -0.029 0.000 0.820 285 V HN 0.383 nan 8.190 nan 0.000 0.444 286 A N 2.274 125.080 122.820 -0.023 0.000 2.498 286 A HA 0.288 4.605 4.320 -0.005 0.000 0.239 286 A C 0.398 177.983 177.584 0.003 0.000 1.068 286 A CA 0.271 52.309 52.037 0.000 0.000 0.766 286 A CB -0.273 18.734 19.000 0.012 0.000 1.003 286 A HN 0.506 nan 8.150 nan 0.000 0.497 287 N N 2.049 120.751 118.700 0.003 0.000 2.420 287 N HA 0.231 4.968 4.740 -0.005 0.000 0.262 287 N C -1.986 173.576 175.510 0.086 0.000 1.144 287 N CA -1.909 51.115 53.050 -0.043 0.000 0.952 287 N CB 1.051 39.472 38.487 -0.111 0.000 1.081 287 N HN 0.258 nan 8.380 nan 0.000 0.480 288 P HA 0.102 nan 4.420 nan 0.000 0.249 288 P C 0.833 178.231 177.300 0.164 0.000 1.229 288 P CA 0.321 63.507 63.100 0.143 0.000 0.788 288 P CB 0.334 32.135 31.700 0.169 0.000 1.072 289 T N 0.240 114.902 114.554 0.180 0.000 2.684 289 T HA -0.174 4.172 4.350 -0.005 0.000 0.267 289 T C 1.953 176.713 174.700 0.101 0.000 1.036 289 T CA 1.936 64.136 62.100 0.167 0.000 1.148 289 T CB -0.835 68.115 68.868 0.135 0.000 0.863 289 T HN 0.096 nan 8.240 nan 0.000 0.436 290 A N 1.266 124.146 122.820 0.100 0.000 1.908 290 A HA -0.139 4.178 4.320 -0.005 0.000 0.218 290 A C 2.259 179.892 177.584 0.082 0.000 1.181 290 A CA 2.101 54.193 52.037 0.091 0.000 0.627 290 A CB -0.701 18.376 19.000 0.127 0.000 0.818 290 A HN 0.426 nan 8.150 nan 0.000 0.445 291 M N -0.202 119.449 119.600 0.084 0.000 2.229 291 M HA 0.017 4.494 4.480 -0.005 0.000 0.264 291 M C 1.725 178.023 176.300 -0.003 0.000 1.063 291 M CA 1.443 56.749 55.300 0.011 0.000 1.114 291 M CB -0.535 32.038 32.600 -0.045 0.000 1.387 291 M HN 0.423 nan 8.290 nan 0.000 0.420 292 I N -1.048 119.538 120.570 0.026 0.000 2.286 292 I HA -0.266 3.901 4.170 -0.005 0.000 0.245 292 I C 2.035 178.178 176.117 0.044 0.000 1.104 292 I CA 0.956 62.272 61.300 0.027 0.000 1.397 292 I CB -0.492 37.534 38.000 0.043 0.000 1.072 292 I HN 0.245 nan 8.210 nan 0.000 0.417 293 L N 0.014 121.261 121.223 0.040 0.000 2.083 293 L HA -0.182 4.155 4.340 -0.005 0.000 0.209 293 L C 2.655 179.562 176.870 0.061 0.000 1.083 293 L CA 1.149 56.016 54.840 0.044 0.000 0.752 293 L CB -0.589 41.495 42.059 0.042 0.000 0.899 293 L HN 0.193 nan 8.230 nan 0.000 0.433 294 S N -0.912 114.825 115.700 0.062 0.000 2.383 294 S HA -0.183 4.284 4.470 -0.005 0.000 0.227 294 S C 2.217 176.846 174.600 0.048 0.000 1.026 294 S CA 1.434 59.694 58.200 0.100 0.000 0.981 294 S CB -0.128 63.133 63.200 0.102 0.000 0.818 294 S HN 0.335 nan 8.310 nan 0.000 0.472 295 S N 1.109 116.821 115.700 0.020 0.000 2.383 295 S HA -0.162 4.305 4.470 -0.005 0.000 0.229 295 S C 2.299 176.938 174.600 0.064 0.000 1.030 295 S CA 1.997 60.209 58.200 0.021 0.000 1.002 295 S CB -0.610 62.603 63.200 0.023 0.000 0.829 295 S HN 0.841 nan 8.310 nan 0.000 0.467 296 T N 0.176 114.773 114.554 0.072 0.000 2.857 296 T HA 0.092 4.438 4.350 -0.005 0.000 0.266 296 T C 1.857 176.558 174.700 0.001 0.000 1.048 296 T CA 0.911 63.048 62.100 0.062 0.000 1.139 296 T CB -0.615 68.300 68.868 0.078 0.000 0.874 296 T HN 0.365 nan 8.240 nan 0.000 0.455 297 L N 0.209 121.435 121.223 0.006 0.000 2.013 297 L HA -0.114 4.223 4.340 -0.005 0.000 0.212 297 L C 3.005 179.682 176.870 -0.320 0.000 1.073 297 L CA 2.224 57.090 54.840 0.044 0.000 0.753 297 L CB -0.666 41.568 42.059 0.292 0.000 0.890 297 L HN 0.343 nan 8.230 nan 0.000 0.432 298 M N -0.284 118.752 119.600 -0.940 0.000 2.108 298 M HA -0.247 4.230 4.480 -0.005 0.000 0.261 298 M C 2.273 178.317 176.300 -0.427 0.000 1.066 298 M CA 1.819 56.324 55.300 -1.326 0.000 1.107 298 M CB -0.015 31.975 32.600 -1.016 0.000 1.356 298 M HN 0.201 nan 8.290 nan 0.000 0.406 299 L N 0.174 121.275 121.223 -0.203 0.000 1.994 299 L HA -0.271 4.066 4.340 -0.005 0.000 0.208 299 L C 2.209 179.035 176.870 -0.074 0.000 1.071 299 L CA 1.184 55.952 54.840 -0.120 0.000 0.745 299 L CB -1.124 40.903 42.059 -0.053 0.000 0.892 299 L HN 0.346 nan 8.230 nan 0.000 0.431 300 N N -0.655 118.045 118.700 -0.001 0.000 2.037 300 N HA -0.287 4.450 4.740 -0.005 0.000 0.196 300 N C 1.833 177.389 175.510 0.077 0.000 1.034 300 N CA 1.551 54.638 53.050 0.062 0.000 0.861 300 N CB -0.710 37.867 38.487 0.149 0.000 1.039 300 N HN 0.406 nan 8.380 nan 0.000 0.427 301 H N 0.549 119.643 119.070 0.040 0.000 2.387 301 H HA 0.002 4.555 4.556 -0.005 0.000 0.299 301 H C 1.872 177.202 175.328 0.003 0.000 1.099 301 H CA 0.995 57.118 56.048 0.125 0.000 1.315 301 H CB -0.055 29.904 29.762 0.329 0.000 1.380 301 H HN 0.160 nan 8.280 nan 0.000 0.513 302 L N -0.562 120.602 121.223 -0.098 0.000 2.465 302 L HA -0.022 4.315 4.340 -0.005 0.000 0.224 302 L C 1.884 178.597 176.870 -0.262 0.000 1.145 302 L CA 0.777 55.416 54.840 -0.335 0.000 0.834 302 L CB 0.084 41.733 42.059 -0.683 0.000 0.944 302 L HN 0.588 nan 8.230 nan 0.000 0.451 303 G N -0.921 107.791 108.800 -0.147 0.000 2.195 303 G HA2 -0.276 3.681 3.960 -0.005 0.000 0.246 303 G HA3 -0.276 3.681 3.960 -0.005 0.000 0.246 303 G C 0.702 175.559 174.900 -0.071 0.000 0.984 303 G CA 0.380 45.424 45.100 -0.092 0.000 0.633 303 G HN 0.227 nan 8.290 nan 0.000 0.525 304 L N 0.088 121.263 121.223 -0.080 0.000 1.861 304 L HA 0.087 4.424 4.340 -0.005 0.000 0.236 304 L C 2.197 179.089 176.870 0.036 0.000 1.072 304 L CA 2.207 57.059 54.840 0.021 0.000 1.324 304 L CB -0.609 41.460 42.059 0.017 0.000 1.126 304 L HN 0.888 nan 8.230 nan 0.000 0.635 305 N N -1.900 116.836 118.700 0.060 0.000 2.967 305 N HA -0.253 4.484 4.740 -0.005 0.000 0.212 305 N C 0.677 176.198 175.510 0.019 0.000 0.884 305 N CA 1.524 54.597 53.050 0.038 0.000 1.030 305 N CB -1.383 37.119 38.487 0.025 0.000 1.018 305 N HN 0.579 nan 8.380 nan 0.000 0.596 306 E N -0.227 119.965 120.200 -0.012 0.000 2.031 306 E HA -0.007 4.340 4.350 -0.005 0.000 0.193 306 E C 1.433 177.968 176.600 -0.108 0.000 0.994 306 E CA 2.024 58.365 56.400 -0.099 0.000 0.800 306 E CB -0.581 29.000 29.700 -0.198 0.000 0.752 306 E HN 0.634 nan 8.360 nan 0.000 0.447 307 Y N 0.792 121.045 120.300 -0.078 0.000 2.193 307 Y HA -0.250 4.297 4.550 -0.005 0.000 0.285 307 Y C 2.380 178.225 175.900 -0.092 0.000 1.166 307 Y CA 1.092 59.125 58.100 -0.111 0.000 1.181 307 Y CB -0.461 37.885 38.460 -0.189 0.000 0.976 307 Y HN 0.095 nan 8.280 nan 0.000 0.520 308 A N -0.611 122.263 122.820 0.091 0.000 1.930 308 A HA -0.151 4.166 4.320 -0.005 0.000 0.217 308 A C 2.235 179.851 177.584 0.054 0.000 1.175 308 A CA 1.995 54.069 52.037 0.061 0.000 0.627 308 A CB -1.050 17.982 19.000 0.054 0.000 0.815 308 A HN 0.412 nan 8.150 nan 0.000 0.443 309 T N -0.214 114.362 114.554 0.037 0.000 2.777 309 T HA -0.110 4.237 4.350 -0.005 0.000 0.266 309 T C 2.058 176.777 174.700 0.031 0.000 1.040 309 T CA 1.495 63.617 62.100 0.037 0.000 1.141 309 T CB -0.199 68.679 68.868 0.017 0.000 0.868 309 T HN 0.515 nan 8.240 nan 0.000 0.444 310 R N 0.526 121.030 120.500 0.007 0.000 2.066 310 R HA 0.098 4.435 4.340 -0.005 0.000 0.232 310 R C 2.470 178.779 176.300 0.015 0.000 1.131 310 R CA 1.202 57.303 56.100 0.001 0.000 0.955 310 R CB -0.480 29.804 30.300 -0.027 0.000 0.851 310 R HN 0.365 nan 8.270 nan 0.000 0.432 311 I N 0.076 120.663 120.570 0.028 0.000 2.286 311 I HA -0.269 3.897 4.170 -0.005 0.000 0.248 311 I C 2.543 178.659 176.117 -0.002 0.000 1.115 311 I CA 1.079 62.395 61.300 0.027 0.000 1.392 311 I CB -0.296 37.745 38.000 0.069 0.000 1.065 311 I HN 0.189 nan 8.210 nan 0.000 0.418 312 S N 0.701 116.412 115.700 0.018 0.000 2.368 312 S HA -0.222 4.245 4.470 -0.005 0.000 0.224 312 S C 2.128 176.746 174.600 0.030 0.000 1.029 312 S CA 1.487 59.685 58.200 -0.004 0.000 0.988 312 S CB -0.104 63.156 63.200 0.101 0.000 0.838 312 S HN 0.313 nan 8.310 nan 0.000 0.462 313 K N 0.576 121.030 120.400 0.089 0.000 2.026 313 K HA -0.047 4.270 4.320 -0.005 0.000 0.208 313 K C 2.210 178.845 176.600 0.059 0.000 1.048 313 K CA 1.203 57.557 56.287 0.113 0.000 0.929 313 K CB -0.522 32.019 32.500 0.069 0.000 0.713 313 K HN 0.387 nan 8.250 nan 0.000 0.439 314 A N 0.803 123.624 122.820 0.002 0.000 1.908 314 A HA -0.167 4.150 4.320 -0.005 0.000 0.218 314 A C 2.237 179.776 177.584 -0.074 0.000 1.181 314 A CA 2.080 54.095 52.037 -0.036 0.000 0.627 314 A CB -0.919 18.048 19.000 -0.054 0.000 0.818 314 A HN 0.353 nan 8.150 nan 0.000 0.445 315 V N -2.506 117.334 119.914 -0.122 0.000 2.591 315 V HA -0.127 3.990 4.120 -0.005 0.000 0.249 315 V C 2.114 178.173 176.094 -0.057 0.000 1.053 315 V CA 2.122 64.330 62.300 -0.153 0.000 1.068 315 V CB -1.119 30.604 31.823 -0.168 0.000 0.689 315 V HN 0.633 nan 8.190 nan 0.000 0.462 316 H N 0.547 119.653 119.070 0.060 0.000 2.389 316 H HA -0.038 4.515 4.556 -0.005 0.000 0.299 316 H C 2.299 177.668 175.328 0.069 0.000 1.081 316 H CA 2.128 58.220 56.048 0.073 0.000 1.345 316 H CB -0.035 29.762 29.762 0.059 0.000 1.393 316 H HN 0.652 nan 8.280 nan 0.000 0.520 317 E N 0.275 120.569 120.200 0.158 0.000 2.031 317 E HA -0.130 4.217 4.350 -0.005 0.000 0.193 317 E C 1.919 178.575 176.600 0.092 0.000 0.994 317 E CA 1.582 58.043 56.400 0.102 0.000 0.800 317 E CB 0.239 29.976 29.700 0.062 0.000 0.752 317 E HN 0.289 nan 8.360 nan 0.000 0.447 318 T N 1.418 116.009 114.554 0.061 0.000 2.665 318 T HA -0.213 4.134 4.350 -0.005 0.000 0.268 318 T C 1.945 176.767 174.700 0.203 0.000 1.035 318 T CA 1.742 63.890 62.100 0.080 0.000 1.151 318 T CB -0.347 68.482 68.868 -0.066 0.000 0.862 318 T HN 0.395 nan 8.240 nan 0.000 0.438 319 I N 0.483 121.198 120.570 0.242 0.000 2.876 319 I HA 0.334 4.500 4.170 -0.005 0.000 0.264 319 I C 2.393 178.610 176.117 0.167 0.000 1.204 319 I CA 0.737 62.191 61.300 0.258 0.000 1.485 319 I CB -0.618 37.538 38.000 0.260 0.000 1.103 319 I HN 0.087 nan 8.210 nan 0.000 0.446 320 A N 0.913 123.823 122.820 0.151 0.000 1.883 320 A HA -0.125 4.192 4.320 -0.005 0.000 0.217 320 A C 1.285 178.925 177.584 0.093 0.000 1.186 320 A CA 1.255 53.359 52.037 0.112 0.000 0.624 320 A CB -0.965 18.096 19.000 0.102 0.000 0.822 320 A HN 0.679 nan 8.150 nan 0.000 0.444 321 E N -0.020 120.240 120.200 0.101 0.000 2.105 321 E HA 0.384 4.731 4.350 -0.005 0.000 0.285 321 E C 0.881 177.542 176.600 0.103 0.000 1.055 321 E CA -0.002 56.453 56.400 0.091 0.000 0.843 321 E CB 0.788 30.545 29.700 0.095 0.000 1.067 321 E HN 0.339 nan 8.360 nan 0.000 0.398 322 G N 3.981 112.825 108.800 0.074 0.000 2.657 322 G HA2 -0.201 3.756 3.960 -0.005 0.000 0.210 322 G HA3 -0.201 3.756 3.960 -0.005 0.000 0.210 322 G C 0.296 175.231 174.900 0.057 0.000 1.145 322 G CA 0.324 45.461 45.100 0.062 0.000 0.776 322 G HN 0.174 nan 8.290 nan 0.000 0.540 323 K N 0.057 120.504 120.400 0.079 0.000 2.172 323 K HA 0.404 4.721 4.320 -0.005 0.000 0.276 323 K C 0.303 176.987 176.600 0.140 0.000 1.013 323 K CA -1.019 55.281 56.287 0.022 0.000 0.913 323 K CB 0.932 33.443 32.500 0.017 0.000 1.055 323 K HN 0.398 nan 8.250 nan 0.000 0.461 324 H N -1.714 117.413 119.070 0.095 0.000 3.642 324 H HA -0.155 4.398 4.556 -0.005 0.000 0.185 324 H C -0.128 175.336 175.328 0.228 0.000 0.992 324 H CA 1.329 57.465 56.048 0.148 0.000 1.216 324 H CB -1.339 28.515 29.762 0.154 0.000 1.055 324 H HN 0.599 nan 8.280 nan 0.000 0.351 325 T N 0.571 115.255 114.554 0.217 0.000 2.932 325 T HA 0.170 4.517 4.350 -0.005 0.000 0.312 325 T C 0.889 175.534 174.700 -0.091 0.000 1.071 325 T CA 0.840 62.969 62.100 0.048 0.000 1.128 325 T CB 1.069 69.956 68.868 0.031 0.000 0.984 325 T HN 0.290 nan 8.240 nan 0.000 0.549 326 T N 1.059 115.423 114.554 -0.317 0.000 2.788 326 T HA 0.191 4.538 4.350 -0.005 0.000 0.287 326 T C 1.714 176.330 174.700 -0.140 0.000 1.007 326 T CA -0.598 61.360 62.100 -0.236 0.000 1.005 326 T CB 0.428 69.077 68.868 -0.365 0.000 1.012 326 T HN 0.695 nan 8.240 nan 0.000 0.530 327 R N 1.363 121.807 120.500 -0.093 0.000 2.189 327 R HA -0.033 4.304 4.340 -0.005 0.000 0.218 327 R C 1.214 177.477 176.300 -0.060 0.000 1.074 327 R CA 1.801 57.864 56.100 -0.062 0.000 0.991 327 R CB -0.366 29.908 30.300 -0.043 0.000 0.883 327 R HN 0.730 nan 8.270 nan 0.000 0.457 328 D N 2.080 122.434 120.400 -0.076 0.000 2.277 328 D HA -0.104 4.533 4.640 -0.005 0.000 0.208 328 D C 1.603 177.867 176.300 -0.060 0.000 0.962 328 D CA 0.684 54.646 54.000 -0.063 0.000 0.865 328 D CB -0.073 40.685 40.800 -0.069 0.000 0.939 328 D HN 0.632 nan 8.370 nan 0.000 0.510 329 I N -3.552 116.973 120.570 -0.075 0.000 3.805 329 I HA 0.545 4.712 4.170 -0.005 0.000 0.337 329 I C 1.064 177.158 176.117 -0.037 0.000 1.539 329 I CA -0.277 60.991 61.300 -0.053 0.000 1.176 329 I CB 0.455 38.419 38.000 -0.060 0.000 1.248 329 I HN 0.012 nan 8.210 nan 0.000 0.437 330 G N 0.855 109.634 108.800 -0.035 0.000 2.179 330 G HA2 -0.243 3.714 3.960 -0.005 0.000 0.260 330 G HA3 -0.243 3.714 3.960 -0.005 0.000 0.260 330 G C 0.615 175.500 174.900 -0.024 0.000 0.977 330 G CA -0.100 44.986 45.100 -0.024 0.000 0.641 330 G HN 0.824 nan 8.290 nan 0.000 0.533 331 G N -0.566 108.212 108.800 -0.036 0.000 2.516 331 G HA2 0.606 4.563 3.960 -0.005 0.000 0.276 331 G HA3 0.606 4.563 3.960 -0.005 0.000 0.276 331 G C 0.996 175.877 174.900 -0.032 0.000 1.390 331 G CA 1.014 46.096 45.100 -0.031 0.000 1.050 331 G HN 1.454 nan 8.290 nan 0.000 0.519 332 S N -2.173 113.511 115.700 -0.026 0.000 2.800 332 S HA 0.243 4.709 4.470 -0.005 0.000 0.266 332 S C 0.501 175.095 174.600 -0.010 0.000 1.029 332 S CA -0.050 58.138 58.200 -0.021 0.000 1.302 332 S CB 0.150 63.337 63.200 -0.021 0.000 1.212 332 S HN 0.477 nan 8.310 nan 0.000 0.683 333 S N 3.154 118.857 115.700 0.005 0.000 2.603 333 S HA 0.603 5.070 4.470 -0.005 0.000 0.268 333 S C 0.574 175.198 174.600 0.040 0.000 1.317 333 S CA -0.265 57.962 58.200 0.045 0.000 1.012 333 S CB 1.060 64.329 63.200 0.116 0.000 0.926 333 S HN 0.707 nan 8.310 nan 0.000 0.539 334 S N 0.071 115.807 115.700 0.061 0.000 2.669 334 S HA 0.235 4.701 4.470 -0.005 0.000 0.270 334 S C 1.506 176.155 174.600 0.082 0.000 1.225 334 S CA -0.023 58.206 58.200 0.047 0.000 0.991 334 S CB 0.727 63.952 63.200 0.041 0.000 0.987 334 S HN 0.842 nan 8.310 nan 0.000 0.552 335 T N -0.538 114.054 114.554 0.063 0.000 2.788 335 T HA -0.125 4.222 4.350 -0.005 0.000 0.268 335 T C 1.717 176.502 174.700 0.142 0.000 1.044 335 T CA 2.099 64.264 62.100 0.107 0.000 1.139 335 T CB -1.362 67.542 68.868 0.060 0.000 0.867 335 T HN 0.646 nan 8.240 nan 0.000 0.454 336 T N 1.622 116.227 114.554 0.084 0.000 2.684 336 T HA -0.110 4.237 4.350 -0.005 0.000 0.267 336 T C 1.684 176.434 174.700 0.083 0.000 1.036 336 T CA 1.704 63.843 62.100 0.065 0.000 1.148 336 T CB -0.684 68.206 68.868 0.038 0.000 0.863 336 T HN 0.496 nan 8.240 nan 0.000 0.436 337 D N 0.302 120.774 120.400 0.119 0.000 2.104 337 D HA -0.067 4.570 4.640 -0.005 0.000 0.194 337 D C 1.732 178.131 176.300 0.166 0.000 0.994 337 D CA 0.832 54.923 54.000 0.152 0.000 0.830 337 D CB -0.470 40.457 40.800 0.211 0.000 0.959 337 D HN 0.321 nan 8.370 nan 0.000 0.452 338 F N 1.749 121.727 119.950 0.048 0.000 2.134 338 F HA -0.196 4.328 4.527 -0.006 0.000 0.299 338 F C 2.363 178.160 175.800 -0.005 0.000 1.097 338 F CA 1.394 59.414 58.000 0.033 0.000 1.264 338 F CB -0.616 38.406 39.000 0.037 0.000 1.001 338 F HN -0.124 nan 8.300 nan 0.000 0.479 339 T N 0.687 115.239 114.554 -0.003 0.000 2.708 339 T HA -0.189 4.158 4.350 -0.005 0.000 0.266 339 T C 1.755 176.377 174.700 -0.130 0.000 1.037 339 T CA 1.586 63.623 62.100 -0.105 0.000 1.146 339 T CB -0.382 68.479 68.868 -0.012 0.000 0.865 339 T HN 0.241 nan 8.240 nan 0.000 0.435 340 N N 0.919 119.571 118.700 -0.080 0.000 2.142 340 N HA -0.073 4.664 4.740 -0.005 0.000 0.186 340 N C 1.928 177.344 175.510 -0.157 0.000 1.023 340 N CA 0.697 53.694 53.050 -0.088 0.000 0.852 340 N CB -0.351 38.107 38.487 -0.049 0.000 0.998 340 N HN 0.288 nan 8.380 nan 0.000 0.424 341 E N 1.154 121.210 120.200 -0.240 0.000 2.097 341 E HA -0.113 4.233 4.350 -0.005 0.000 0.196 341 E C 2.098 178.546 176.600 -0.254 0.000 1.000 341 E CA 0.618 56.816 56.400 -0.337 0.000 0.804 341 E CB -0.198 29.234 29.700 -0.446 0.000 0.740 341 E HN 0.392 nan 8.360 nan 0.000 0.454 342 I N 0.484 120.879 120.570 -0.292 0.000 2.163 342 I HA -0.269 3.898 4.170 -0.005 0.000 0.240 342 I C 2.455 178.487 176.117 -0.143 0.000 1.081 342 I CA 0.792 61.940 61.300 -0.253 0.000 1.353 342 I CB -0.249 37.547 38.000 -0.341 0.000 1.054 342 I HN 0.059 nan 8.210 nan 0.000 0.407 343 I N 0.873 121.373 120.570 -0.115 0.000 2.248 343 I HA -0.346 3.820 4.170 -0.005 0.000 0.248 343 I C 2.284 178.368 176.117 -0.056 0.000 1.107 343 I CA 1.670 62.935 61.300 -0.060 0.000 1.373 343 I CB -0.673 37.303 38.000 -0.040 0.000 1.055 343 I HN 0.374 nan 8.210 nan 0.000 0.418 344 N N 1.521 120.173 118.700 -0.081 0.000 2.084 344 N HA -0.194 4.543 4.740 -0.005 0.000 0.190 344 N C 1.677 177.154 175.510 -0.056 0.000 1.030 344 N CA 1.506 54.515 53.050 -0.069 0.000 0.849 344 N CB -0.025 38.404 38.487 -0.096 0.000 1.012 344 N HN 0.248 nan 8.380 nan 0.000 0.423 345 K N -0.460 119.899 120.400 -0.068 0.000 2.365 345 K HA -0.045 4.272 4.320 -0.005 0.000 0.199 345 K C 1.219 177.799 176.600 -0.033 0.000 1.045 345 K CA 0.324 56.583 56.287 -0.046 0.000 0.962 345 K CB 0.083 32.554 32.500 -0.048 0.000 0.759 345 K HN 0.171 nan 8.250 nan 0.000 0.469 346 L N 1.407 122.609 121.223 -0.035 0.000 2.095 346 L HA -0.097 4.240 4.340 -0.005 0.000 0.204 346 L C 2.458 179.320 176.870 -0.014 0.000 1.080 346 L CA 1.724 56.551 54.840 -0.020 0.000 0.759 346 L CB -0.961 41.090 42.059 -0.012 0.000 0.914 346 L HN 0.173 nan 8.230 nan 0.000 0.439 347 S N -1.841 113.851 115.700 -0.014 0.000 2.383 347 S HA -0.179 4.288 4.470 -0.005 0.000 0.227 347 S C 1.902 176.496 174.600 -0.011 0.000 1.026 347 S CA 1.441 59.635 58.200 -0.009 0.000 0.981 347 S CB -1.130 62.065 63.200 -0.008 0.000 0.818 347 S HN 0.568 nan 8.310 nan 0.000 0.472 348 T N -0.991 113.555 114.554 -0.013 0.000 3.113 348 T HA 0.308 4.655 4.350 -0.005 0.000 0.256 348 T C 0.600 175.293 174.700 -0.011 0.000 1.131 348 T CA -0.002 62.092 62.100 -0.011 0.000 1.074 348 T CB -0.445 68.417 68.868 -0.010 0.000 0.944 348 T HN 0.326 nan 8.240 nan 0.000 0.516 349 M N 0.000 119.592 119.600 -0.014 0.000 2.572 349 M HA 0.000 4.477 4.480 -0.005 0.000 0.227 349 M CA 0.000 55.291 55.300 -0.016 0.000 0.988 349 M CB 0.000 32.591 32.600 -0.015 0.000 1.302 349 M HN 0.000 nan 8.290 nan 0.000 0.411