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 1dt9_1_A DATA FIRST_RESID 5 DATA SEQUENCE PSAADRNVEI WKIKKLIKSL EAARGNGTSM ISLIIPPKDQ ISRVAKMLAD DATA SEQUENCE EFGTASNIKS RVNRLSVLGA ITSVQQRLKL YNKVPPNGLV VYCGTIVTEE DATA SEQUENCE GKEKKVNIDF EPFKPINTSL YLCDNKFHTE ALTALLSDDS KFGFIVIDGS DATA SEQUENCE GALFGTLQGN TREVLHKFTV DLPKKHGRGG QSALRFARLR MEKRHNYVRK DATA SEQUENCE VAETAVQLFI SGDKVNVAGL VLAGSADFKT ELSQSDMFDQ RLQSKVLKLV DATA SEQUENCE DISYGGENGF NQAIELSTEV LSNVKFIQEK KLIGRYFDEI SQDTGKYCFG DATA SEQUENCE VEDTLKALEM GAVEILIVYE NLDIMRYVLX XXXXXXXXIL YLTPEQEKDK DATA SEQUENCE SHFTXXXXXX XXXXXESMPL LEWFANNYKK FGATLEIVTD KSQEGSQFVK DATA SEQUENCE GFGGIGGILR YRVDFQGM 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 5 P HA 0.000 nan 4.420 nan 0.000 0.216 5 P C 0.000 177.272 177.300 -0.046 0.000 1.155 5 P CA 0.000 63.072 63.100 -0.046 0.000 0.800 5 P CB 0.000 31.678 31.700 -0.036 0.000 0.726 6 S N -0.373 115.292 115.700 -0.057 0.000 2.905 6 S HA 0.472 4.942 4.470 -0.000 0.000 0.292 6 S C -0.302 174.260 174.600 -0.063 0.000 0.459 6 S CA -0.092 58.079 58.200 -0.049 0.000 0.606 6 S CB -1.192 61.992 63.200 -0.027 0.000 0.856 6 S HN 0.959 nan 8.310 nan 0.000 0.665 7 A N 4.000 126.781 122.820 -0.065 0.000 2.407 7 A HA 0.760 5.080 4.320 -0.000 0.000 0.257 7 A C 1.837 179.381 177.584 -0.068 0.000 1.131 7 A CA 0.843 52.836 52.037 -0.073 0.000 0.803 7 A CB -1.172 17.787 19.000 -0.069 0.000 1.083 7 A HN 2.664 nan 8.150 nan 0.000 0.512 8 A N -1.201 121.573 122.820 -0.076 0.000 2.621 8 A HA -0.356 3.964 4.320 -0.000 0.000 0.235 8 A C 1.373 178.911 177.584 -0.077 0.000 0.477 8 A CA 2.696 54.680 52.037 -0.088 0.000 1.115 8 A CB -2.366 16.579 19.000 -0.092 0.000 1.400 8 A HN 0.925 nan 8.150 nan 0.000 0.691 9 D N -1.374 119.001 120.400 -0.041 0.000 2.213 9 D HA 0.021 4.661 4.640 -0.000 0.000 0.205 9 D C 1.895 178.183 176.300 -0.019 0.000 0.961 9 D CA 1.096 55.108 54.000 0.021 0.000 0.853 9 D CB -0.122 40.711 40.800 0.055 0.000 0.967 9 D HN 0.585 nan 8.370 nan 0.000 0.496 10 R N 0.311 120.759 120.500 -0.087 0.000 2.115 10 R HA -0.019 4.321 4.340 -0.000 0.000 0.230 10 R C 1.018 177.258 176.300 -0.099 0.000 1.111 10 R CA 0.942 56.935 56.100 -0.178 0.000 0.976 10 R CB -0.044 30.135 30.300 -0.202 0.000 0.870 10 R HN 0.196 nan 8.270 nan 0.000 0.445 11 N N 0.178 118.853 118.700 -0.043 0.000 2.463 11 N HA -0.062 4.678 4.740 -0.000 0.000 0.181 11 N C 1.621 177.173 175.510 0.070 0.000 1.078 11 N CA 0.575 53.631 53.050 0.010 0.000 0.902 11 N CB 0.390 38.859 38.487 -0.030 0.000 0.970 11 N HN 0.070 nan 8.380 nan 0.000 0.451 12 V N 1.618 121.565 119.914 0.055 0.000 2.407 12 V HA -0.109 4.011 4.120 -0.000 0.000 0.245 12 V C 2.309 178.563 176.094 0.267 0.000 1.041 12 V CA 1.295 63.665 62.300 0.117 0.000 1.040 12 V CB -0.276 31.585 31.823 0.063 0.000 0.671 12 V HN 0.106 nan 8.190 nan 0.000 0.455 13 E N 0.378 120.702 120.200 0.207 0.000 2.097 13 E HA -0.202 4.148 4.350 -0.000 0.000 0.196 13 E C 2.125 178.944 176.600 0.366 0.000 1.000 13 E CA 1.556 58.129 56.400 0.289 0.000 0.804 13 E CB -0.331 29.501 29.700 0.219 0.000 0.740 13 E HN 0.606 nan 8.360 nan 0.000 0.454 14 I N 0.542 121.318 120.570 0.344 0.000 2.226 14 I HA -0.248 3.922 4.170 -0.000 0.000 0.245 14 I C 2.579 178.801 176.117 0.175 0.000 1.100 14 I CA 1.079 62.547 61.300 0.280 0.000 1.374 14 I CB -0.524 37.607 38.000 0.219 0.000 1.057 14 I HN 0.279 nan 8.210 nan 0.000 0.413 15 W N 3.303 124.631 121.300 0.047 0.000 2.318 15 W HA -0.272 4.388 4.660 -0.000 0.000 0.313 15 W C 2.140 178.659 176.519 -0.000 0.000 1.221 15 W CA 1.686 59.037 57.345 0.010 0.000 1.266 15 W CB -0.395 29.062 29.460 -0.005 0.000 1.150 15 W HN 0.095 nan 8.180 nan 0.000 0.496 16 K N -0.234 120.053 120.400 -0.188 0.000 2.057 16 K HA -0.204 4.116 4.320 -0.000 0.000 0.207 16 K C 1.988 178.401 176.600 -0.311 0.000 1.049 16 K CA 1.707 57.811 56.287 -0.306 0.000 0.931 16 K CB -0.340 32.151 32.500 -0.015 0.000 0.714 16 K HN 0.071 nan 8.250 nan 0.000 0.440 17 I N 1.790 122.254 120.570 -0.177 0.000 2.127 17 I HA -0.295 3.874 4.170 -0.000 0.000 0.241 17 I C 2.037 178.032 176.117 -0.204 0.000 1.075 17 I CA 1.679 62.877 61.300 -0.170 0.000 1.334 17 I CB -0.899 37.050 38.000 -0.085 0.000 1.040 17 I HN 0.143 nan 8.210 nan 0.000 0.405 18 K N 0.500 120.775 120.400 -0.209 0.000 2.063 18 K HA -0.234 4.086 4.320 -0.000 0.000 0.208 18 K C 2.153 178.566 176.600 -0.313 0.000 1.048 18 K CA 1.518 57.675 56.287 -0.217 0.000 0.928 18 K CB -0.097 32.292 32.500 -0.185 0.000 0.713 18 K HN 0.015 nan 8.250 nan 0.000 0.442 19 K N 0.874 120.972 120.400 -0.502 0.000 2.026 19 K HA -0.133 4.187 4.320 -0.000 0.000 0.208 19 K C 1.872 178.282 176.600 -0.317 0.000 1.048 19 K CA 0.962 56.941 56.287 -0.514 0.000 0.929 19 K CB -0.386 31.660 32.500 -0.757 0.000 0.713 19 K HN 0.016 nan 8.250 nan 0.000 0.439 20 L N 0.849 121.893 121.223 -0.299 0.000 2.017 20 L HA -0.062 4.278 4.340 -0.000 0.000 0.208 20 L C 1.814 178.552 176.870 -0.220 0.000 1.073 20 L CA 1.672 56.364 54.840 -0.248 0.000 0.745 20 L CB -0.480 41.414 42.059 -0.276 0.000 0.894 20 L HN 0.245 nan 8.230 nan 0.000 0.432 21 I N -0.382 120.069 120.570 -0.197 0.000 2.315 21 I HA -0.337 3.833 4.170 -0.000 0.000 0.251 21 I C 2.589 178.623 176.117 -0.138 0.000 1.125 21 I CA 1.559 62.763 61.300 -0.161 0.000 1.392 21 I CB -0.500 37.430 38.000 -0.117 0.000 1.065 21 I HN 0.387 nan 8.210 nan 0.000 0.424 22 K N 1.149 121.463 120.400 -0.145 0.000 1.984 22 K HA -0.194 4.126 4.320 -0.000 0.000 0.209 22 K C 2.405 178.949 176.600 -0.093 0.000 1.046 22 K CA 2.121 58.340 56.287 -0.114 0.000 0.934 22 K CB -0.090 32.331 32.500 -0.132 0.000 0.717 22 K HN 0.359 nan 8.250 nan 0.000 0.438 23 S N 1.343 116.981 115.700 -0.103 0.000 2.382 23 S HA -0.149 4.321 4.470 -0.000 0.000 0.228 23 S C 2.164 176.742 174.600 -0.037 0.000 1.027 23 S CA 1.054 59.216 58.200 -0.064 0.000 0.991 23 S CB -0.716 62.446 63.200 -0.064 0.000 0.823 23 S HN 0.306 nan 8.310 nan 0.000 0.469 24 L N 1.149 122.321 121.223 -0.086 0.000 2.042 24 L HA -0.099 4.241 4.340 -0.000 0.000 0.210 24 L C 3.018 179.925 176.870 0.061 0.000 1.076 24 L CA 1.679 56.493 54.840 -0.042 0.000 0.749 24 L CB -0.559 41.311 42.059 -0.315 0.000 0.893 24 L HN 0.382 nan 8.230 nan 0.000 0.432 25 E N -0.210 119.979 120.200 -0.019 0.000 2.358 25 E HA -0.066 4.284 4.350 -0.000 0.000 0.195 25 E C 2.019 178.606 176.600 -0.021 0.000 1.010 25 E CA 0.835 57.224 56.400 -0.018 0.000 0.856 25 E CB 0.183 29.857 29.700 -0.044 0.000 0.795 25 E HN 0.417 nan 8.360 nan 0.000 0.504 26 A N 0.964 123.774 122.820 -0.017 0.000 2.206 26 A HA 0.216 4.536 4.320 -0.000 0.000 0.211 26 A C 1.246 178.819 177.584 -0.018 0.000 1.158 26 A CA 0.699 52.725 52.037 -0.019 0.000 0.761 26 A CB -0.004 18.986 19.000 -0.017 0.000 0.801 26 A HN 0.146 nan 8.150 nan 0.000 0.473 27 A N -0.496 122.317 122.820 -0.013 0.000 2.282 27 A HA 0.809 5.129 4.320 -0.000 0.000 0.319 27 A C 0.353 177.864 177.584 -0.122 0.000 1.121 27 A CA -0.664 51.341 52.037 -0.053 0.000 0.836 27 A CB 0.655 19.637 19.000 -0.031 0.000 1.146 27 A HN 0.343 nan 8.150 nan 0.000 0.494 28 R N 0.738 121.155 120.500 -0.139 0.000 3.179 28 R HA 0.211 4.551 4.340 -0.000 0.000 0.288 28 R C 0.436 176.666 176.300 -0.116 0.000 1.263 28 R CA 0.358 56.370 56.100 -0.147 0.000 1.013 28 R CB 0.341 30.582 30.300 -0.098 0.000 1.379 28 R HN 1.088 nan 8.270 nan 0.000 0.367 29 G N 1.514 110.230 108.800 -0.139 0.000 2.948 29 G HA2 -0.021 3.939 3.960 -0.000 0.000 0.174 29 G HA3 -0.021 3.939 3.960 -0.000 0.000 0.174 29 G C -0.276 174.584 174.900 -0.066 0.000 1.839 29 G CA 0.214 45.259 45.100 -0.093 0.000 0.908 29 G HN 0.574 nan 8.290 nan 0.000 0.419 30 N N -0.386 118.279 118.700 -0.058 0.000 2.685 30 N HA 0.510 5.249 4.740 -0.000 0.000 0.252 30 N C -0.072 175.414 175.510 -0.039 0.000 1.261 30 N CA 0.162 53.187 53.050 -0.042 0.000 0.768 30 N CB 1.029 39.498 38.487 -0.030 0.000 1.304 30 N HN 1.097 nan 8.380 nan 0.000 0.536 31 G N 0.929 109.704 108.800 -0.042 0.000 2.819 31 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.682 31 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.682 31 G C 0.236 175.113 174.900 -0.038 0.000 1.481 31 G CA -0.410 44.668 45.100 -0.036 0.000 0.904 31 G HN 1.364 nan 8.290 nan 0.000 0.563 32 T N -2.132 112.402 114.554 -0.033 0.000 2.464 32 T HA 0.147 4.497 4.350 -0.000 0.000 0.219 32 T C 1.146 175.830 174.700 -0.027 0.000 1.267 32 T CA 1.595 63.676 62.100 -0.033 0.000 3.939 32 T CB -0.510 68.342 68.868 -0.027 0.000 0.549 32 T HN 2.298 nan 8.240 nan 0.000 0.197 33 S N 1.329 117.010 115.700 -0.031 0.000 2.998 33 S HA 0.340 4.810 4.470 -0.000 0.000 0.256 33 S C 0.034 174.631 174.600 -0.005 0.000 0.970 33 S CA -0.798 57.394 58.200 -0.013 0.000 1.238 33 S CB 0.178 63.365 63.200 -0.021 0.000 1.170 33 S HN 0.580 nan 8.310 nan 0.000 0.663 34 M N 3.095 122.682 119.600 -0.022 0.000 2.072 34 M HA 0.492 4.972 4.480 -0.000 0.000 0.331 34 M C -1.221 175.160 176.300 0.136 0.000 1.004 34 M CA -0.323 54.981 55.300 0.007 0.000 0.952 34 M CB 1.249 33.735 32.600 -0.190 0.000 1.511 34 M HN 0.131 nan 8.290 nan 0.000 0.422 35 I N 2.179 122.911 120.570 0.271 0.000 2.354 35 I HA 0.320 4.490 4.170 -0.000 0.000 0.292 35 I C 0.158 176.357 176.117 0.137 0.000 0.989 35 I CA -0.206 61.170 61.300 0.126 0.000 1.188 35 I CB 1.672 39.735 38.000 0.105 0.000 1.342 35 I HN 0.530 nan 8.210 nan 0.000 0.457 36 S N 6.975 122.654 115.700 -0.036 0.000 2.520 36 S HA 0.462 4.932 4.470 -0.000 0.000 0.324 36 S C -0.535 173.907 174.600 -0.264 0.000 1.069 36 S CA -0.397 57.681 58.200 -0.202 0.000 1.121 36 S CB 0.786 63.998 63.200 0.019 0.000 0.971 36 S HN 0.388 nan 8.310 nan 0.000 0.463 37 L N 6.199 127.222 121.223 -0.335 0.000 2.316 37 L HA 0.647 4.987 4.340 -0.000 0.000 0.280 37 L C -1.209 175.502 176.870 -0.264 0.000 1.006 37 L CA -0.264 54.477 54.840 -0.165 0.000 0.836 37 L CB 0.493 42.514 42.059 -0.063 0.000 1.221 37 L HN 0.552 nan 8.230 nan 0.000 0.418 38 I N 6.193 126.651 120.570 -0.187 0.000 2.378 38 I HA 0.429 4.599 4.170 -0.000 0.000 0.291 38 I C -0.630 175.400 176.117 -0.145 0.000 0.992 38 I CA -0.429 60.749 61.300 -0.203 0.000 1.154 38 I CB 1.777 39.677 38.000 -0.166 0.000 1.315 38 I HN 0.483 nan 8.210 nan 0.000 0.448 39 I N 8.425 128.891 120.570 -0.174 0.000 2.411 39 I HA 0.328 4.498 4.170 -0.000 0.000 0.284 39 I C -2.167 173.873 176.117 -0.127 0.000 1.012 39 I CA -2.017 59.202 61.300 -0.135 0.000 1.119 39 I CB 1.691 39.605 38.000 -0.144 0.000 1.261 39 I HN 0.272 nan 8.210 nan 0.000 0.448 40 P HA 0.092 nan 4.420 nan 0.000 0.269 40 P C -2.584 174.674 177.300 -0.070 0.000 1.217 40 P CA -1.127 61.927 63.100 -0.076 0.000 0.783 40 P CB -0.356 31.312 31.700 -0.054 0.000 0.898 41 P HA 0.002 nan 4.420 nan 0.000 0.271 41 P C 0.433 177.712 177.300 -0.034 0.000 1.216 41 P CA 0.283 63.356 63.100 -0.045 0.000 0.771 41 P CB 0.461 32.142 31.700 -0.032 0.000 0.864 42 K N -0.887 119.494 120.400 -0.031 0.000 3.316 42 K HA -0.155 4.165 4.320 -0.000 0.000 0.330 42 K C 0.486 177.069 176.600 -0.027 0.000 0.731 42 K CA 1.510 57.782 56.287 -0.024 0.000 1.453 42 K CB -2.160 30.328 32.500 -0.019 0.000 1.256 42 K HN 0.694 nan 8.250 nan 0.000 0.470 43 D N 1.746 122.125 120.400 -0.035 0.000 2.370 43 D HA 0.052 4.692 4.640 -0.000 0.000 0.235 43 D C -0.122 176.155 176.300 -0.038 0.000 1.228 43 D CA 0.790 54.768 54.000 -0.037 0.000 0.884 43 D CB 0.517 41.290 40.800 -0.045 0.000 1.201 43 D HN 0.075 nan 8.370 nan 0.000 0.456 44 Q N 1.664 121.442 119.800 -0.036 0.000 2.271 44 Q HA 0.378 4.718 4.340 -0.000 0.000 0.258 44 Q C 1.039 177.016 176.000 -0.040 0.000 0.936 44 Q CA -0.488 55.295 55.803 -0.033 0.000 0.909 44 Q CB 1.780 30.501 28.738 -0.027 0.000 1.253 44 Q HN 0.438 nan 8.270 nan 0.000 0.440 45 I N 0.634 121.184 120.570 -0.034 0.000 2.151 45 I HA -0.381 3.789 4.170 -0.000 0.000 0.243 45 I C 1.858 177.952 176.117 -0.038 0.000 1.080 45 I CA 1.962 63.242 61.300 -0.034 0.000 1.339 45 I CB -0.221 37.771 38.000 -0.012 0.000 1.039 45 I HN 0.802 nan 8.210 nan 0.000 0.409 46 S N 0.752 116.433 115.700 -0.031 0.000 2.419 46 S HA -0.266 4.204 4.470 -0.000 0.000 0.235 46 S C 2.046 176.619 174.600 -0.045 0.000 1.019 46 S CA 1.192 59.372 58.200 -0.035 0.000 0.982 46 S CB -0.599 62.585 63.200 -0.028 0.000 0.789 46 S HN 0.461 nan 8.310 nan 0.000 0.490 47 R N 1.096 121.568 120.500 -0.047 0.000 2.073 47 R HA -0.069 4.271 4.340 -0.000 0.000 0.234 47 R C 2.017 178.272 176.300 -0.075 0.000 1.134 47 R CA 1.802 57.870 56.100 -0.054 0.000 0.952 47 R CB -0.679 29.590 30.300 -0.051 0.000 0.850 47 R HN 0.385 nan 8.270 nan 0.000 0.433 48 V N 1.354 121.219 119.914 -0.081 0.000 2.270 48 V HA -0.197 3.923 4.120 -0.000 0.000 0.245 48 V C 2.583 178.611 176.094 -0.110 0.000 1.043 48 V CA 1.897 64.130 62.300 -0.113 0.000 1.014 48 V CB -0.822 30.941 31.823 -0.100 0.000 0.645 48 V HN 0.595 nan 8.190 nan 0.000 0.447 49 A N -0.143 122.632 122.820 -0.075 0.000 1.986 49 A HA -0.304 4.016 4.320 -0.000 0.000 0.220 49 A C 2.352 179.895 177.584 -0.069 0.000 1.171 49 A CA 2.343 54.342 52.037 -0.063 0.000 0.640 49 A CB -0.498 18.475 19.000 -0.044 0.000 0.811 49 A HN 0.500 nan 8.150 nan 0.000 0.451 50 K N -0.892 119.466 120.400 -0.070 0.000 2.044 50 K HA -0.056 4.264 4.320 -0.000 0.000 0.204 50 K C 2.045 178.602 176.600 -0.072 0.000 1.049 50 K CA 1.350 57.600 56.287 -0.061 0.000 0.945 50 K CB -0.385 32.084 32.500 -0.052 0.000 0.724 50 K HN 0.410 nan 8.250 nan 0.000 0.440 51 M N 1.628 121.164 119.600 -0.107 0.000 2.108 51 M HA -0.176 4.303 4.480 -0.000 0.000 0.261 51 M C 2.045 178.247 176.300 -0.165 0.000 1.066 51 M CA 1.340 56.550 55.300 -0.150 0.000 1.107 51 M CB -0.565 31.903 32.600 -0.219 0.000 1.356 51 M HN 0.197 nan 8.290 nan 0.000 0.406 52 L N -0.002 121.120 121.223 -0.168 0.000 1.970 52 L HA -0.224 4.116 4.340 -0.000 0.000 0.212 52 L C 2.700 179.580 176.870 0.017 0.000 1.071 52 L CA 1.657 56.440 54.840 -0.096 0.000 0.751 52 L CB -1.232 40.788 42.059 -0.066 0.000 0.889 52 L HN 0.368 nan 8.230 nan 0.000 0.432 53 A N -0.221 122.594 122.820 -0.008 0.000 1.948 53 A HA -0.273 4.047 4.320 -0.000 0.000 0.220 53 A C 1.864 179.485 177.584 0.061 0.000 1.177 53 A CA 2.290 54.328 52.037 0.003 0.000 0.636 53 A CB -0.598 18.374 19.000 -0.047 0.000 0.815 53 A HN 0.406 nan 8.150 nan 0.000 0.449 54 D N -0.443 119.972 120.400 0.024 0.000 2.077 54 D HA -0.104 4.536 4.640 -0.000 0.000 0.196 54 D C 2.075 178.413 176.300 0.064 0.000 0.986 54 D CA 1.238 55.256 54.000 0.031 0.000 0.829 54 D CB -0.349 40.447 40.800 -0.007 0.000 0.983 54 D HN 0.438 nan 8.370 nan 0.000 0.453 55 E N 0.003 120.232 120.200 0.048 0.000 2.070 55 E HA -0.205 4.145 4.350 -0.000 0.000 0.197 55 E C 2.147 178.811 176.600 0.106 0.000 1.004 55 E CA 0.599 57.039 56.400 0.067 0.000 0.805 55 E CB -0.511 29.226 29.700 0.062 0.000 0.744 55 E HN 0.349 nan 8.360 nan 0.000 0.451 56 F N 1.241 121.193 119.950 0.003 0.000 2.095 56 F HA -0.187 4.340 4.527 -0.000 0.000 0.298 56 F C 2.332 178.136 175.800 0.007 0.000 1.104 56 F CA 1.958 59.964 58.000 0.011 0.000 1.232 56 F CB -0.471 38.533 39.000 0.005 0.000 0.987 56 F HN 0.034 nan 8.300 nan 0.000 0.475 57 G N -0.794 108.236 108.800 0.382 0.000 2.440 57 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.218 57 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.218 57 G C 1.542 176.500 174.900 0.096 0.000 1.154 57 G CA 1.496 46.743 45.100 0.244 0.000 0.767 57 G HN 0.421 nan 8.290 nan 0.000 0.552 58 T N 1.548 116.137 114.554 0.058 0.000 2.821 58 T HA 0.097 4.447 4.350 -0.000 0.000 0.267 58 T C 2.740 177.428 174.700 -0.020 0.000 1.046 58 T CA 1.356 63.467 62.100 0.019 0.000 1.139 58 T CB -0.288 68.592 68.868 0.020 0.000 0.871 58 T HN 0.375 nan 8.240 nan 0.000 0.454 59 A N 1.235 124.016 122.820 -0.064 0.000 1.969 59 A HA -0.005 4.315 4.320 -0.000 0.000 0.218 59 A C 2.574 180.062 177.584 -0.160 0.000 1.169 59 A CA 1.489 53.450 52.037 -0.126 0.000 0.635 59 A CB -0.945 17.936 19.000 -0.198 0.000 0.810 59 A HN 0.396 nan 8.150 nan 0.000 0.445 60 S N 0.315 115.908 115.700 -0.178 0.000 2.420 60 S HA -0.162 4.308 4.470 -0.000 0.000 0.237 60 S C 1.793 176.362 174.600 -0.052 0.000 1.023 60 S CA 1.438 59.565 58.200 -0.123 0.000 0.991 60 S CB -0.462 62.743 63.200 0.007 0.000 0.792 60 S HN 0.685 nan 8.310 nan 0.000 0.488 61 N N 0.907 119.586 118.700 -0.035 0.000 2.333 61 N HA 0.131 4.870 4.740 -0.000 0.000 0.178 61 N C 1.625 177.120 175.510 -0.025 0.000 1.018 61 N CA 0.452 53.491 53.050 -0.018 0.000 0.882 61 N CB -0.336 38.147 38.487 -0.007 0.000 0.984 61 N HN 0.378 nan 8.380 nan 0.000 0.434 62 I N 1.454 122.001 120.570 -0.038 0.000 2.178 62 I HA -0.361 3.809 4.170 -0.000 0.000 0.243 62 I C 0.191 176.292 176.117 -0.027 0.000 1.019 62 I CA 1.391 62.670 61.300 -0.035 0.000 1.294 62 I CB -0.245 37.725 38.000 -0.049 0.000 0.996 62 I HN 0.135 nan 8.210 nan 0.000 0.415 63 K N 1.626 122.008 120.400 -0.030 0.000 4.387 63 K HA -0.152 4.168 4.320 -0.000 0.000 0.290 63 K C -0.291 176.298 176.600 -0.018 0.000 0.936 63 K CA 0.762 57.037 56.287 -0.020 0.000 0.890 63 K CB -1.577 30.916 32.500 -0.013 0.000 1.617 63 K HN 0.437 nan 8.250 nan 0.000 0.437 64 S N 0.184 115.872 115.700 -0.020 0.000 2.589 64 S HA 0.146 4.616 4.470 -0.000 0.000 0.210 64 S C 1.001 175.591 174.600 -0.018 0.000 0.803 64 S CA -0.403 57.787 58.200 -0.017 0.000 1.061 64 S CB 0.494 63.684 63.200 -0.017 0.000 1.637 64 S HN 0.457 nan 8.310 nan 0.000 0.462 65 R N 0.424 120.914 120.500 -0.017 0.000 2.418 65 R HA -0.317 4.023 4.340 -0.000 0.000 0.161 65 R C 1.610 177.899 176.300 -0.017 0.000 0.790 65 R CA 2.614 58.705 56.100 -0.015 0.000 0.202 65 R CB -1.864 28.431 30.300 -0.009 0.000 0.596 65 R HN 0.405 nan 8.270 nan 0.000 0.227 66 V N 1.093 120.999 119.914 -0.014 0.000 2.231 66 V HA -0.316 3.804 4.120 -0.000 0.000 0.248 66 V C 2.306 178.388 176.094 -0.020 0.000 1.054 66 V CA 2.389 64.681 62.300 -0.014 0.000 1.015 66 V CB -0.766 31.050 31.823 -0.011 0.000 0.638 66 V HN 0.473 nan 8.190 nan 0.000 0.444 67 N N -0.408 118.279 118.700 -0.022 0.000 2.188 67 N HA -0.190 4.550 4.740 -0.000 0.000 0.184 67 N C 2.164 177.650 175.510 -0.039 0.000 1.018 67 N CA 1.361 54.394 53.050 -0.027 0.000 0.858 67 N CB -0.040 38.432 38.487 -0.025 0.000 0.989 67 N HN 0.400 nan 8.380 nan 0.000 0.426 68 R N 0.809 121.283 120.500 -0.044 0.000 2.075 68 R HA -0.143 4.197 4.340 -0.000 0.000 0.230 68 R C 2.378 178.633 176.300 -0.075 0.000 1.140 68 R CA 1.253 57.313 56.100 -0.068 0.000 0.928 68 R CB -0.663 29.599 30.300 -0.063 0.000 0.834 68 R HN 0.231 nan 8.270 nan 0.000 0.429 69 L N 0.929 122.123 121.223 -0.049 0.000 2.189 69 L HA -0.170 4.170 4.340 -0.000 0.000 0.214 69 L C 2.187 179.038 176.870 -0.031 0.000 1.097 69 L CA 2.135 56.953 54.840 -0.036 0.000 0.764 69 L CB -0.778 41.273 42.059 -0.014 0.000 0.900 69 L HN 0.155 nan 8.230 nan 0.000 0.436 70 S N -1.254 114.428 115.700 -0.030 0.000 2.338 70 S HA -0.131 4.339 4.470 -0.000 0.000 0.218 70 S C 1.882 176.469 174.600 -0.022 0.000 1.032 70 S CA 1.530 59.719 58.200 -0.019 0.000 0.999 70 S CB -0.428 62.760 63.200 -0.020 0.000 0.905 70 S HN 0.348 nan 8.310 nan 0.000 0.439 71 V N 2.565 122.452 119.914 -0.044 0.000 2.343 71 V HA -0.130 3.990 4.120 -0.000 0.000 0.247 71 V C 2.404 178.453 176.094 -0.075 0.000 1.051 71 V CA 1.643 63.914 62.300 -0.048 0.000 1.036 71 V CB -0.813 30.970 31.823 -0.066 0.000 0.654 71 V HN 0.445 nan 8.190 nan 0.000 0.451 72 L N 0.590 121.723 121.223 -0.149 0.000 1.989 72 L HA -0.133 4.207 4.340 -0.000 0.000 0.211 72 L C 2.738 179.598 176.870 -0.017 0.000 1.071 72 L CA 2.016 56.717 54.840 -0.233 0.000 0.749 72 L CB -1.364 40.511 42.059 -0.308 0.000 0.890 72 L HN 0.471 nan 8.230 nan 0.000 0.431 73 G N -0.541 108.268 108.800 0.016 0.000 2.442 73 G HA2 -0.269 3.690 3.960 -0.000 0.000 0.219 73 G HA3 -0.269 3.690 3.960 -0.000 0.000 0.219 73 G C 1.741 176.693 174.900 0.087 0.000 1.141 73 G CA 0.970 46.110 45.100 0.065 0.000 0.763 73 G HN 0.495 nan 8.290 nan 0.000 0.554 74 A N 1.057 123.921 122.820 0.073 0.000 1.841 74 A HA -0.017 4.303 4.320 -0.000 0.000 0.216 74 A C 2.411 180.071 177.584 0.128 0.000 1.199 74 A CA 1.517 53.613 52.037 0.099 0.000 0.621 74 A CB -0.531 18.519 19.000 0.084 0.000 0.835 74 A HN 0.354 nan 8.150 nan 0.000 0.445 75 I N -0.261 120.391 120.570 0.137 0.000 2.194 75 I HA -0.287 3.883 4.170 -0.000 0.000 0.246 75 I C 2.642 178.879 176.117 0.201 0.000 1.093 75 I CA 1.869 63.281 61.300 0.186 0.000 1.355 75 I CB -0.848 37.284 38.000 0.220 0.000 1.046 75 I HN 0.311 nan 8.210 nan 0.000 0.413 76 T N -0.268 114.423 114.554 0.228 0.000 2.652 76 T HA -0.252 4.098 4.350 -0.000 0.000 0.267 76 T C 2.112 176.889 174.700 0.128 0.000 1.039 76 T CA 1.937 64.156 62.100 0.198 0.000 1.153 76 T CB -0.416 68.573 68.868 0.202 0.000 0.863 76 T HN 0.326 nan 8.240 nan 0.000 0.428 77 S N 0.255 116.028 115.700 0.122 0.000 2.380 77 S HA -0.178 4.292 4.470 -0.000 0.000 0.229 77 S C 2.213 176.873 174.600 0.100 0.000 1.050 77 S CA 1.860 60.124 58.200 0.106 0.000 1.100 77 S CB -0.768 62.500 63.200 0.113 0.000 0.984 77 S HN 0.362 nan 8.310 nan 0.000 0.434 78 V N 1.103 121.081 119.914 0.107 0.000 2.427 78 V HA -0.157 3.963 4.120 -0.000 0.000 0.248 78 V C 2.196 178.333 176.094 0.071 0.000 1.051 78 V CA 2.372 64.725 62.300 0.089 0.000 1.048 78 V CB -0.757 31.126 31.823 0.101 0.000 0.666 78 V HN 0.615 nan 8.190 nan 0.000 0.456 79 Q N -0.853 118.989 119.800 0.071 0.000 2.096 79 Q HA -0.244 4.096 4.340 -0.000 0.000 0.204 79 Q C 2.371 178.397 176.000 0.042 0.000 0.982 79 Q CA 1.931 57.759 55.803 0.043 0.000 0.850 79 Q CB -0.258 28.498 28.738 0.031 0.000 0.901 79 Q HN 0.551 nan 8.270 nan 0.000 0.422 80 Q N 0.145 119.976 119.800 0.052 0.000 2.291 80 Q HA -0.095 4.245 4.340 -0.000 0.000 0.206 80 Q C 1.852 177.886 176.000 0.057 0.000 0.976 80 Q CA 1.221 57.053 55.803 0.047 0.000 0.875 80 Q CB 0.020 28.790 28.738 0.052 0.000 0.927 80 Q HN 0.348 nan 8.270 nan 0.000 0.450 81 R N -0.588 119.958 120.500 0.077 0.000 2.066 81 R HA 0.009 4.349 4.340 -0.000 0.000 0.224 81 R C 2.187 178.577 176.300 0.150 0.000 1.122 81 R CA 0.236 56.402 56.100 0.110 0.000 0.974 81 R CB -0.692 29.679 30.300 0.118 0.000 0.871 81 R HN 0.150 nan 8.270 nan 0.000 0.435 82 L N 2.406 123.699 121.223 0.117 0.000 2.089 82 L HA -0.193 4.147 4.340 -0.000 0.000 0.213 82 L C 1.787 178.728 176.870 0.118 0.000 1.079 82 L CA 1.816 56.728 54.840 0.119 0.000 0.758 82 L CB -0.393 41.694 42.059 0.046 0.000 0.891 82 L HN 0.061 nan 8.230 nan 0.000 0.433 83 K N -1.086 119.353 120.400 0.064 0.000 2.360 83 K HA -0.096 4.224 4.320 -0.000 0.000 0.201 83 K C 1.881 178.485 176.600 0.005 0.000 1.046 83 K CA 0.788 57.091 56.287 0.028 0.000 0.945 83 K CB -0.142 32.363 32.500 0.008 0.000 0.750 83 K HN 0.384 nan 8.250 nan 0.000 0.464 84 L N -0.172 121.049 121.223 -0.004 0.000 2.179 84 L HA -0.056 4.284 4.340 -0.000 0.000 0.208 84 L C 0.547 177.256 176.870 -0.269 0.000 1.096 84 L CA 0.802 55.555 54.840 -0.146 0.000 0.779 84 L CB -0.383 41.548 42.059 -0.213 0.000 0.922 84 L HN 0.102 nan 8.230 nan 0.000 0.443 85 Y N 1.504 121.796 120.300 -0.013 0.000 2.316 85 Y HA 0.046 4.595 4.550 -0.000 0.000 0.331 85 Y C 1.334 177.222 175.900 -0.020 0.000 1.083 85 Y CA -0.681 57.409 58.100 -0.017 0.000 1.206 85 Y CB 0.513 38.958 38.460 -0.025 0.000 1.195 85 Y HN 0.106 nan 8.280 nan 0.000 0.497 86 N N 0.819 119.564 118.700 0.075 0.000 2.446 86 N HA 0.069 4.809 4.740 -0.000 0.000 0.179 86 N C -0.341 175.199 175.510 0.050 0.000 1.054 86 N CA 0.269 53.342 53.050 0.039 0.000 0.905 86 N CB 0.362 38.855 38.487 0.010 0.000 0.973 86 N HN 0.403 nan 8.380 nan 0.000 0.448 87 K N -0.946 119.504 120.400 0.084 0.000 2.842 87 K HA 0.188 4.508 4.320 -0.000 0.000 0.291 87 K C -1.731 174.901 176.600 0.053 0.000 1.089 87 K CA -0.466 55.851 56.287 0.051 0.000 0.883 87 K CB 0.663 33.178 32.500 0.025 0.000 1.423 87 K HN -0.172 nan 8.250 nan 0.000 0.368 88 V N 5.129 125.043 119.914 0.000 0.000 2.583 88 V HA 0.087 4.207 4.120 -0.000 0.000 0.302 88 V C -1.412 174.674 176.094 -0.012 0.000 1.033 88 V CA -0.091 62.185 62.300 -0.040 0.000 1.194 88 V CB -0.393 31.393 31.823 -0.062 0.000 0.879 88 V HN 0.717 nan 8.190 nan 0.000 0.482 89 P HA 0.369 nan 4.420 nan 0.000 0.289 89 P C -2.658 174.640 177.300 -0.003 0.000 1.299 89 P CA -1.701 61.411 63.100 0.021 0.000 0.766 89 P CB 0.048 31.781 31.700 0.056 0.000 1.226 90 P HA 0.015 nan 4.420 nan 0.000 0.274 90 P C 0.281 177.587 177.300 0.009 0.000 1.246 90 P CA 0.174 63.281 63.100 0.011 0.000 0.795 90 P CB 0.180 31.894 31.700 0.023 0.000 1.006 91 N N -0.860 117.844 118.700 0.007 0.000 2.885 91 N HA -0.217 4.523 4.740 -0.000 0.000 0.215 91 N C 0.915 176.394 175.510 -0.051 0.000 0.893 91 N CA 2.322 55.374 53.050 0.005 0.000 1.147 91 N CB -1.665 36.855 38.487 0.055 0.000 0.967 91 N HN 0.918 nan 8.380 nan 0.000 0.601 92 G N 0.269 109.024 108.800 -0.076 0.000 2.337 92 G HA2 0.073 4.033 3.960 -0.000 0.000 0.197 92 G HA3 0.073 4.033 3.960 -0.000 0.000 0.197 92 G C -1.647 173.118 174.900 -0.225 0.000 1.238 92 G CA -0.070 44.949 45.100 -0.134 0.000 1.119 92 G HN 0.400 nan 8.290 nan 0.000 0.514 93 L N -0.061 120.985 121.223 -0.294 0.000 2.562 93 L HA 0.625 4.965 4.340 -0.000 0.000 0.266 93 L C -0.668 175.916 176.870 -0.476 0.000 0.949 93 L CA -0.856 53.719 54.840 -0.440 0.000 0.879 93 L CB 1.914 43.698 42.059 -0.459 0.000 1.278 93 L HN 0.648 nan 8.230 nan 0.000 0.404 94 V N 4.641 124.138 119.914 -0.695 0.000 2.581 94 V HA 0.662 4.782 4.120 -0.000 0.000 0.303 94 V C -0.473 175.268 176.094 -0.587 0.000 1.041 94 V CA -0.555 61.336 62.300 -0.681 0.000 0.907 94 V CB 2.290 33.615 31.823 -0.830 0.000 0.994 94 V HN 0.460 nan 8.190 nan 0.000 0.442 95 V N 4.326 123.933 119.914 -0.512 0.000 2.711 95 V HA 0.501 4.621 4.120 -0.000 0.000 0.304 95 V C -1.772 173.993 176.094 -0.550 0.000 1.097 95 V CA -0.658 61.432 62.300 -0.351 0.000 0.906 95 V CB 2.110 33.797 31.823 -0.227 0.000 1.015 95 V HN 0.791 nan 8.190 nan 0.000 0.427 96 Y N 2.820 123.051 120.300 -0.116 0.000 2.373 96 Y HA 0.709 5.259 4.550 -0.000 0.000 0.336 96 Y C -0.005 175.824 175.900 -0.118 0.000 0.979 96 Y CA -0.449 57.492 58.100 -0.266 0.000 1.080 96 Y CB 2.157 40.240 38.460 -0.629 0.000 1.190 96 Y HN 0.627 nan 8.280 nan 0.000 0.446 97 C N 1.735 121.137 119.300 0.170 0.000 2.994 97 C HA 0.979 5.439 4.460 -0.000 0.000 0.305 97 C C 0.201 175.424 174.990 0.388 0.000 1.251 97 C CA -0.567 58.597 59.018 0.244 0.000 1.478 97 C CB 1.451 29.287 27.740 0.161 0.000 1.922 97 C HN 1.105 nan 8.230 nan 0.000 0.472 98 G N 1.218 110.206 108.800 0.313 0.000 2.350 98 G HA2 0.432 4.392 3.960 -0.000 0.000 0.304 98 G HA3 0.432 4.392 3.960 -0.000 0.000 0.304 98 G C -1.368 173.628 174.900 0.161 0.000 1.421 98 G CA -0.477 44.765 45.100 0.236 0.000 0.934 98 G HN 0.645 nan 8.290 nan 0.000 0.632 99 T N 0.673 115.270 114.554 0.070 0.000 2.771 99 T HA 0.642 4.992 4.350 -0.000 0.000 0.281 99 T C 0.068 174.761 174.700 -0.011 0.000 0.982 99 T CA 0.030 62.154 62.100 0.040 0.000 0.978 99 T CB 0.810 69.696 68.868 0.030 0.000 0.930 99 T HN 1.081 nan 8.240 nan 0.000 0.447 100 I N 0.958 121.527 120.570 -0.001 0.000 2.892 100 I HA 0.766 4.936 4.170 -0.000 0.000 0.306 100 I C -0.330 175.779 176.117 -0.013 0.000 1.078 100 I CA -1.454 59.826 61.300 -0.034 0.000 1.032 100 I CB 1.337 39.310 38.000 -0.045 0.000 1.229 100 I HN 0.315 nan 8.210 nan 0.000 0.435 101 V N 3.173 123.073 119.914 -0.024 0.000 2.432 101 V HA 0.449 4.569 4.120 -0.000 0.000 0.271 101 V C 0.331 176.421 176.094 -0.006 0.000 1.046 101 V CA 0.511 62.803 62.300 -0.013 0.000 0.945 101 V CB 0.667 32.479 31.823 -0.018 0.000 0.992 101 V HN 1.080 nan 8.190 nan 0.000 0.471 102 T N 4.147 118.703 114.554 0.003 0.000 2.855 102 T HA 0.347 4.697 4.350 -0.000 0.000 0.275 102 T C 0.231 174.935 174.700 0.006 0.000 1.022 102 T CA -0.285 61.820 62.100 0.008 0.000 0.977 102 T CB 1.156 70.034 68.868 0.018 0.000 1.559 102 T HN 0.919 nan 8.240 nan 0.000 0.600 103 E N 0.037 120.243 120.200 0.009 0.000 2.438 103 E HA -0.023 4.327 4.350 -0.000 0.000 0.261 103 E C -0.033 176.571 176.600 0.007 0.000 1.103 103 E CA 0.487 56.892 56.400 0.008 0.000 0.959 103 E CB 0.080 29.788 29.700 0.012 0.000 0.958 103 E HN 0.715 nan 8.360 nan 0.000 0.447 104 E N 0.947 121.150 120.200 0.005 0.000 3.370 104 E HA -0.302 4.048 4.350 -0.000 0.000 0.291 104 E C 0.583 177.184 176.600 0.002 0.000 0.916 104 E CA 0.506 56.908 56.400 0.003 0.000 0.981 104 E CB -1.715 27.988 29.700 0.004 0.000 1.498 104 E HN 1.007 nan 8.360 nan 0.000 0.452 105 G N 0.529 109.330 108.800 0.001 0.000 2.168 105 G HA2 -0.367 3.593 3.960 -0.000 0.000 0.257 105 G HA3 -0.367 3.593 3.960 -0.000 0.000 0.257 105 G C 0.308 175.209 174.900 0.002 0.000 0.997 105 G CA 1.183 46.283 45.100 -0.000 0.000 0.708 105 G HN 0.191 nan 8.290 nan 0.000 0.520 106 K N 0.206 120.609 120.400 0.005 0.000 2.117 106 K HA 0.436 4.756 4.320 -0.000 0.000 0.240 106 K C 0.338 176.944 176.600 0.010 0.000 1.031 106 K CA -0.395 55.896 56.287 0.008 0.000 0.909 106 K CB 0.975 33.481 32.500 0.011 0.000 1.097 106 K HN 0.432 nan 8.250 nan 0.000 0.492 107 E N 1.003 121.212 120.200 0.013 0.000 2.216 107 E HA 0.205 4.555 4.350 -0.000 0.000 0.279 107 E C -0.817 175.799 176.600 0.026 0.000 0.997 107 E CA -0.551 55.859 56.400 0.017 0.000 0.817 107 E CB 1.601 31.312 29.700 0.018 0.000 1.096 107 E HN 0.167 nan 8.360 nan 0.000 0.393 108 K N 1.858 122.277 120.400 0.032 0.000 2.371 108 K HA 0.323 4.643 4.320 -0.000 0.000 0.251 108 K C -1.328 175.309 176.600 0.062 0.000 0.934 108 K CA -0.597 55.717 56.287 0.046 0.000 0.798 108 K CB 1.286 33.814 32.500 0.046 0.000 1.204 108 K HN 0.142 nan 8.250 nan 0.000 0.427 109 K N 2.299 122.743 120.400 0.073 0.000 2.339 109 K HA 0.314 4.634 4.320 -0.000 0.000 0.264 109 K C -1.194 175.476 176.600 0.117 0.000 0.986 109 K CA -0.829 55.514 56.287 0.093 0.000 0.866 109 K CB 1.878 34.426 32.500 0.081 0.000 1.103 109 K HN 0.401 nan 8.250 nan 0.000 0.441 110 V N 3.441 123.455 119.914 0.167 0.000 2.465 110 V HA 0.351 4.471 4.120 -0.000 0.000 0.279 110 V C -1.045 175.149 176.094 0.167 0.000 1.045 110 V CA -0.247 62.163 62.300 0.183 0.000 0.938 110 V CB 0.858 32.848 31.823 0.279 0.000 0.986 110 V HN 0.719 nan 8.190 nan 0.000 0.467 111 N N 5.883 124.657 118.700 0.124 0.000 2.762 111 N HA 0.572 5.312 4.740 -0.000 0.000 0.252 111 N C -1.392 174.187 175.510 0.116 0.000 1.269 111 N CA -0.160 52.959 53.050 0.115 0.000 0.799 111 N CB 1.083 39.631 38.487 0.102 0.000 1.173 111 N HN 0.649 nan 8.380 nan 0.000 0.516 112 I N 1.201 121.850 120.570 0.131 0.000 2.406 112 I HA 0.384 4.554 4.170 -0.000 0.000 0.290 112 I C -0.697 175.544 176.117 0.208 0.000 0.999 112 I CA -0.706 60.706 61.300 0.187 0.000 1.124 112 I CB 1.609 39.740 38.000 0.218 0.000 1.289 112 I HN 0.369 nan 8.210 nan 0.000 0.441 113 D N 5.964 126.519 120.400 0.258 0.000 2.857 113 D HA 0.787 5.426 4.640 -0.000 0.000 0.227 113 D C -0.818 175.666 176.300 0.307 0.000 1.192 113 D CA -0.541 53.557 54.000 0.163 0.000 0.857 113 D CB 1.827 42.744 40.800 0.194 0.000 1.645 113 D HN 0.371 nan 8.370 nan 0.000 0.482 114 F N -1.215 118.707 119.950 -0.046 0.000 2.866 114 F HA 0.397 4.924 4.527 -0.000 0.000 0.327 114 F C -2.056 173.691 175.800 -0.088 0.000 1.139 114 F CA -1.133 56.865 58.000 -0.003 0.000 0.920 114 F CB 1.031 40.055 39.000 0.039 0.000 1.288 114 F HN 0.465 nan 8.300 nan 0.000 0.449 115 E N 4.629 124.843 120.200 0.024 0.000 2.174 115 E HA 0.552 4.902 4.350 -0.000 0.000 0.282 115 E C -2.493 174.226 176.600 0.199 0.000 0.992 115 E CA -1.925 54.452 56.400 -0.038 0.000 0.803 115 E CB 1.807 31.533 29.700 0.044 0.000 1.090 115 E HN 0.541 nan 8.360 nan 0.000 0.396 116 P HA 0.242 nan 4.420 nan 0.000 0.335 116 P C -0.576 176.829 177.300 0.175 0.000 1.388 116 P CA -0.166 62.973 63.100 0.065 0.000 0.859 116 P CB 0.300 31.915 31.700 -0.141 0.000 2.107 117 F N -2.493 117.497 119.950 0.067 0.000 2.664 117 F HA 0.565 5.092 4.527 -0.000 0.000 0.353 117 F C -0.438 175.375 175.800 0.021 0.000 1.498 117 F CA -1.283 56.740 58.000 0.039 0.000 1.109 117 F CB 0.081 39.107 39.000 0.042 0.000 1.728 117 F HN -0.002 nan 8.300 nan 0.000 0.580 118 K N -0.097 120.330 120.400 0.045 0.000 3.036 118 K HA -0.032 4.288 4.320 -0.000 0.000 0.303 118 K C -3.165 173.416 176.600 -0.032 0.000 1.215 118 K CA -0.010 56.283 56.287 0.010 0.000 0.774 118 K CB -1.645 30.887 32.500 0.053 0.000 1.543 118 K HN 0.371 nan 8.250 nan 0.000 0.484 119 P HA 0.437 nan 4.420 nan 0.000 0.213 119 P C 0.338 177.606 177.300 -0.053 0.000 1.840 119 P CA -0.548 62.515 63.100 -0.062 0.000 1.192 119 P CB 0.337 31.982 31.700 -0.090 0.000 1.717 120 I N 0.257 120.806 120.570 -0.034 0.000 2.882 120 I HA 0.036 4.206 4.170 -0.000 0.000 0.286 120 I C 1.700 177.800 176.117 -0.029 0.000 1.139 120 I CA -0.329 60.953 61.300 -0.030 0.000 1.379 120 I CB 0.125 38.114 38.000 -0.018 0.000 1.410 120 I HN 0.406 nan 8.210 nan 0.000 0.594 121 N N 1.280 119.963 118.700 -0.029 0.000 2.578 121 N HA -0.260 4.480 4.740 -0.000 0.000 0.245 121 N C 0.895 176.391 175.510 -0.024 0.000 1.165 121 N CA 0.861 53.896 53.050 -0.025 0.000 0.747 121 N CB -0.156 38.321 38.487 -0.017 0.000 1.077 121 N HN 0.798 nan 8.380 nan 0.000 0.556 122 T N -0.711 113.824 114.554 -0.031 0.000 2.985 122 T HA -0.076 4.274 4.350 -0.000 0.000 0.266 122 T C 0.596 175.278 174.700 -0.029 0.000 1.076 122 T CA 0.951 63.035 62.100 -0.027 0.000 1.135 122 T CB -0.128 68.719 68.868 -0.034 0.000 0.890 122 T HN 0.499 nan 8.240 nan 0.000 0.480 123 S N 0.950 116.627 115.700 -0.039 0.000 4.418 123 S HA -0.183 4.287 4.470 -0.000 0.000 0.200 123 S C -0.273 174.316 174.600 -0.019 0.000 0.535 123 S CA -0.013 58.166 58.200 -0.035 0.000 1.285 123 S CB -1.165 62.019 63.200 -0.026 0.000 2.121 123 S HN 0.481 nan 8.310 nan 0.000 0.326 124 L N 5.935 127.143 121.223 -0.025 0.000 2.365 124 L HA 0.747 5.086 4.340 -0.000 0.000 0.273 124 L C -1.143 175.750 176.870 0.037 0.000 1.000 124 L CA -1.016 53.815 54.840 -0.015 0.000 0.819 124 L CB 1.810 43.840 42.059 -0.049 0.000 1.284 124 L HN 0.737 nan 8.230 nan 0.000 0.418 125 Y N 5.821 126.066 120.300 -0.091 0.000 2.422 125 Y HA 0.555 5.105 4.550 -0.000 0.000 0.344 125 Y C -1.834 174.012 175.900 -0.091 0.000 1.097 125 Y CA -0.697 57.352 58.100 -0.087 0.000 1.307 125 Y CB 0.816 39.237 38.460 -0.066 0.000 1.102 125 Y HN 0.374 nan 8.280 nan 0.000 0.520 126 L N 4.719 125.539 121.223 -0.672 0.000 2.381 126 L HA 0.639 4.979 4.340 -0.000 0.000 0.268 126 L C -1.008 175.518 176.870 -0.574 0.000 0.997 126 L CA -1.028 53.458 54.840 -0.591 0.000 0.818 126 L CB 2.258 44.003 42.059 -0.524 0.000 1.310 126 L HN 0.584 nan 8.230 nan 0.000 0.416 127 C N 1.859 120.908 119.300 -0.419 0.000 2.322 127 C HA 0.737 5.197 4.460 -0.000 0.000 0.324 127 C C -0.709 174.198 174.990 -0.139 0.000 1.249 127 C CA -0.084 58.792 59.018 -0.236 0.000 1.453 127 C CB 0.321 27.950 27.740 -0.184 0.000 2.145 127 C HN 0.872 nan 8.230 nan 0.000 0.466 128 D N 1.996 122.352 120.400 -0.073 0.000 2.812 128 D HA 0.316 4.956 4.640 -0.000 0.000 0.318 128 D C 0.492 176.779 176.300 -0.022 0.000 1.234 128 D CA -0.256 53.734 54.000 -0.017 0.000 0.989 128 D CB 1.094 41.942 40.800 0.080 0.000 1.442 128 D HN 0.562 nan 8.370 nan 0.000 0.537 129 N N -0.390 118.301 118.700 -0.015 0.000 2.416 129 N HA 0.010 4.750 4.740 -0.000 0.000 0.177 129 N C 0.073 175.509 175.510 -0.124 0.000 1.036 129 N CA 0.776 53.787 53.050 -0.066 0.000 0.901 129 N CB -0.109 38.348 38.487 -0.050 0.000 0.976 129 N HN 0.309 nan 8.380 nan 0.000 0.444 130 K N -0.702 119.662 120.400 -0.059 0.000 2.328 130 K HA 0.358 4.678 4.320 -0.000 0.000 0.246 130 K C -1.145 175.516 176.600 0.102 0.000 0.955 130 K CA -0.849 55.382 56.287 -0.093 0.000 0.817 130 K CB 1.235 33.686 32.500 -0.081 0.000 1.208 130 K HN -0.137 nan 8.250 nan 0.000 0.432 131 F N 1.627 121.640 119.950 0.106 0.000 2.459 131 F HA 0.118 4.645 4.527 -0.000 0.000 0.346 131 F C 0.803 176.725 175.800 0.204 0.000 1.128 131 F CA -0.459 57.664 58.000 0.205 0.000 1.268 131 F CB 0.732 39.747 39.000 0.026 0.000 1.161 131 F HN 0.354 nan 8.300 nan 0.000 0.583 132 H N 1.721 121.027 119.070 0.394 0.000 2.623 132 H HA 0.141 4.697 4.556 -0.000 0.000 0.299 132 H C 0.420 175.890 175.328 0.237 0.000 1.052 132 H CA -0.188 55.991 56.048 0.219 0.000 1.231 132 H CB 1.313 31.152 29.762 0.129 0.000 1.389 132 H HN 0.686 nan 8.280 nan 0.000 0.469 133 T N -0.361 114.297 114.554 0.174 0.000 3.069 133 T HA -0.021 4.329 4.350 -0.000 0.000 0.252 133 T C 1.253 175.997 174.700 0.073 0.000 1.053 133 T CA -0.195 61.973 62.100 0.114 0.000 0.964 133 T CB 0.246 69.109 68.868 -0.008 0.000 1.005 133 T HN 0.306 nan 8.240 nan 0.000 0.532 134 E N 2.495 122.735 120.200 0.066 0.000 2.233 134 E HA -0.041 4.309 4.350 -0.000 0.000 0.199 134 E C 2.226 178.850 176.600 0.041 0.000 1.004 134 E CA 1.351 57.776 56.400 0.042 0.000 0.819 134 E CB -0.745 28.983 29.700 0.048 0.000 0.738 134 E HN 0.740 nan 8.360 nan 0.000 0.478 135 A N 0.158 123.014 122.820 0.060 0.000 1.929 135 A HA -0.050 4.270 4.320 -0.000 0.000 0.216 135 A C 2.119 179.715 177.584 0.020 0.000 1.176 135 A CA 0.857 52.915 52.037 0.034 0.000 0.628 135 A CB -0.376 18.643 19.000 0.033 0.000 0.816 135 A HN 0.201 nan 8.150 nan 0.000 0.444 136 L N -0.247 121.002 121.223 0.043 0.000 2.049 136 L HA -0.120 4.220 4.340 -0.000 0.000 0.203 136 L C 2.945 179.809 176.870 -0.010 0.000 1.074 136 L CA 1.741 56.594 54.840 0.021 0.000 0.749 136 L CB -1.166 40.923 42.059 0.050 0.000 0.907 136 L HN 0.563 nan 8.230 nan 0.000 0.439 137 T N -1.743 112.808 114.554 -0.005 0.000 2.869 137 T HA -0.194 4.156 4.350 -0.000 0.000 0.270 137 T C 1.828 176.526 174.700 -0.004 0.000 1.082 137 T CA 1.044 63.137 62.100 -0.011 0.000 1.123 137 T CB -0.433 68.430 68.868 -0.009 0.000 0.856 137 T HN 0.352 nan 8.240 nan 0.000 0.499 138 A N 1.666 124.484 122.820 -0.002 0.000 1.930 138 A HA 0.225 4.545 4.320 -0.000 0.000 0.217 138 A C 2.367 179.949 177.584 -0.004 0.000 1.175 138 A CA 0.945 52.983 52.037 0.001 0.000 0.627 138 A CB -0.835 18.166 19.000 0.002 0.000 0.815 138 A HN 0.532 nan 8.150 nan 0.000 0.443 139 L N -0.344 120.862 121.223 -0.027 0.000 2.263 139 L HA -0.109 4.231 4.340 -0.000 0.000 0.216 139 L C 0.692 177.565 176.870 0.006 0.000 1.111 139 L CA 0.513 55.327 54.840 -0.043 0.000 0.773 139 L CB -0.423 41.545 42.059 -0.152 0.000 0.906 139 L HN 0.330 nan 8.230 nan 0.000 0.439 140 L N -0.435 120.792 121.223 0.007 0.000 2.727 140 L HA 0.055 4.395 4.340 -0.000 0.000 0.237 140 L C 0.899 177.788 176.870 0.031 0.000 1.370 140 L CA 0.144 55.001 54.840 0.027 0.000 1.248 140 L CB -0.164 41.903 42.059 0.013 0.000 1.556 140 L HN 0.007 nan 8.230 nan 0.000 0.420 141 S N -0.731 114.992 115.700 0.039 0.000 2.977 141 S HA 0.085 4.554 4.470 -0.000 0.000 0.250 141 S C 0.086 174.715 174.600 0.048 0.000 1.005 141 S CA -0.447 57.777 58.200 0.039 0.000 1.081 141 S CB 0.052 63.272 63.200 0.032 0.000 1.018 141 S HN 0.335 nan 8.310 nan 0.000 0.539 142 D N 2.635 123.069 120.400 0.056 0.000 2.551 142 D HA 0.210 4.850 4.640 -0.000 0.000 0.223 142 D C -0.758 175.567 176.300 0.043 0.000 1.144 142 D CA 0.029 54.063 54.000 0.056 0.000 1.025 142 D CB 0.139 40.985 40.800 0.076 0.000 1.085 142 D HN 0.265 nan 8.370 nan 0.000 0.506 143 D N 0.709 121.135 120.400 0.043 0.000 2.280 143 D HA 0.124 4.764 4.640 -0.000 0.000 0.243 143 D C -0.108 176.210 176.300 0.030 0.000 1.129 143 D CA -0.202 53.830 54.000 0.053 0.000 0.848 143 D CB 1.147 41.989 40.800 0.070 0.000 1.107 143 D HN 0.066 nan 8.370 nan 0.000 0.471 144 S N 2.388 118.097 115.700 0.015 0.000 2.549 144 S HA 0.032 4.502 4.470 -0.000 0.000 0.286 144 S C 0.438 174.975 174.600 -0.106 0.000 1.314 144 S CA -0.065 58.071 58.200 -0.106 0.000 1.062 144 S CB 0.994 64.084 63.200 -0.183 0.000 0.865 144 S HN 0.287 nan 8.310 nan 0.000 0.498 145 K N 2.354 122.645 120.400 -0.182 0.000 2.138 145 K HA 0.462 4.782 4.320 -0.000 0.000 0.263 145 K C -1.409 175.056 176.600 -0.224 0.000 0.965 145 K CA -0.364 55.891 56.287 -0.053 0.000 0.868 145 K CB 0.563 33.069 32.500 0.009 0.000 1.083 145 K HN 0.437 nan 8.250 nan 0.000 0.443 146 F N 0.040 120.071 119.950 0.135 0.000 2.538 146 F HA 0.407 4.934 4.527 -0.000 0.000 0.325 146 F C 0.802 176.737 175.800 0.224 0.000 1.066 146 F CA -0.699 57.362 58.000 0.102 0.000 0.946 146 F CB 2.090 41.093 39.000 0.005 0.000 1.199 146 F HN 0.581 nan 8.300 nan 0.000 0.473 147 G N 1.793 110.804 108.800 0.352 0.000 2.319 147 G HA2 0.544 4.503 3.960 -0.000 0.000 0.308 147 G HA3 0.544 4.503 3.960 -0.000 0.000 0.308 147 G C -1.618 173.318 174.900 0.060 0.000 1.117 147 G CA -0.216 45.185 45.100 0.503 0.000 0.903 147 G HN 0.380 nan 8.290 nan 0.000 0.436 148 F N 1.751 121.934 119.950 0.389 0.000 2.444 148 F HA 0.533 5.060 4.527 -0.000 0.000 0.342 148 F C 0.346 176.220 175.800 0.124 0.000 1.121 148 F CA -0.620 57.510 58.000 0.217 0.000 0.997 148 F CB 2.316 41.572 39.000 0.428 0.000 1.130 148 F HN 0.149 nan 8.300 nan 0.000 0.454 149 I N 4.525 125.145 120.570 0.084 0.000 2.439 149 I HA 0.333 4.503 4.170 -0.000 0.000 0.283 149 I C -1.217 174.809 176.117 -0.153 0.000 1.023 149 I CA -0.692 60.520 61.300 -0.147 0.000 1.100 149 I CB 1.662 39.529 38.000 -0.222 0.000 1.238 149 I HN 0.179 nan 8.210 nan 0.000 0.445 150 V N 7.398 127.169 119.914 -0.238 0.000 2.284 150 V HA 0.350 4.470 4.120 -0.000 0.000 0.274 150 V C 0.522 176.432 176.094 -0.306 0.000 1.023 150 V CA -0.551 61.646 62.300 -0.172 0.000 0.808 150 V CB 0.908 32.711 31.823 -0.034 0.000 1.035 150 V HN 0.442 nan 8.190 nan 0.000 0.445 151 I N 3.051 123.440 120.570 -0.302 0.000 3.211 151 I HA 0.548 4.718 4.170 -0.000 0.000 0.297 151 I C 0.237 176.200 176.117 -0.256 0.000 1.095 151 I CA 0.282 61.365 61.300 -0.362 0.000 1.239 151 I CB 1.093 38.852 38.000 -0.403 0.000 1.455 151 I HN 0.707 nan 8.210 nan 0.000 0.630 152 D N -0.888 119.318 120.400 -0.324 0.000 2.769 152 D HA 0.354 4.994 4.640 -0.000 0.000 0.309 152 D C 0.403 176.515 176.300 -0.314 0.000 1.315 152 D CA -0.009 53.881 54.000 -0.183 0.000 0.780 152 D CB 0.582 41.346 40.800 -0.061 0.000 1.312 152 D HN 0.523 nan 8.370 nan 0.000 0.437 153 G N -1.123 107.711 108.800 0.057 0.000 2.662 153 G HA2 0.079 4.039 3.960 -0.000 0.000 0.212 153 G HA3 0.079 4.039 3.960 -0.000 0.000 0.212 153 G C 0.756 175.673 174.900 0.029 0.000 1.141 153 G CA 0.778 46.034 45.100 0.259 0.000 0.797 153 G HN 0.414 nan 8.290 nan 0.000 0.531 154 S N -0.782 114.922 115.700 0.008 0.000 2.578 154 S HA 0.564 5.034 4.470 -0.000 0.000 0.231 154 S C 0.653 175.246 174.600 -0.011 0.000 0.994 154 S CA 0.155 58.348 58.200 -0.012 0.000 0.956 154 S CB 0.982 64.197 63.200 0.024 0.000 0.870 154 S HN 1.036 nan 8.310 nan 0.000 0.494 155 G N 0.170 108.978 108.800 0.013 0.000 2.343 155 G HA2 0.499 4.459 3.960 -0.000 0.000 0.298 155 G HA3 0.499 4.459 3.960 -0.000 0.000 0.298 155 G C -0.816 174.103 174.900 0.032 0.000 1.644 155 G CA -0.401 44.758 45.100 0.098 0.000 0.958 155 G HN 0.582 nan 8.290 nan 0.000 0.702 156 A N 0.296 123.062 122.820 -0.089 0.000 2.247 156 A HA 1.036 5.356 4.320 -0.000 0.000 0.313 156 A C -0.285 176.926 177.584 -0.621 0.000 1.109 156 A CA -0.572 51.170 52.037 -0.492 0.000 0.890 156 A CB 1.674 20.175 19.000 -0.831 0.000 1.239 156 A HN 2.076 nan 8.150 nan 0.000 0.506 157 L N -0.839 119.833 121.223 -0.917 0.000 2.591 157 L HA 0.669 5.009 4.340 -0.000 0.000 0.257 157 L C -2.225 174.079 176.870 -0.944 0.000 0.935 157 L CA -0.559 53.853 54.840 -0.713 0.000 0.873 157 L CB 1.701 43.530 42.059 -0.383 0.000 1.397 157 L HN 0.677 nan 8.230 nan 0.000 0.414 158 F N 2.648 122.562 119.950 -0.059 0.000 2.557 158 F HA 0.895 5.422 4.527 -0.000 0.000 0.316 158 F C 0.432 176.302 175.800 0.118 0.000 1.141 158 F CA -0.405 57.711 58.000 0.193 0.000 0.922 158 F CB 1.991 41.191 39.000 0.333 0.000 1.194 158 F HN 0.518 nan 8.300 nan 0.000 0.443 159 G N 0.350 109.430 108.800 0.466 0.000 2.682 159 G HA2 0.708 4.668 3.960 -0.000 0.000 0.303 159 G HA3 0.708 4.668 3.960 -0.000 0.000 0.303 159 G C -1.512 173.763 174.900 0.625 0.000 1.341 159 G CA -0.739 44.527 45.100 0.277 0.000 0.784 159 G HN 0.726 nan 8.290 nan 0.000 0.497 160 T N -1.942 112.926 114.554 0.524 0.000 2.909 160 T HA 0.700 5.050 4.350 -0.000 0.000 0.299 160 T C -1.173 173.827 174.700 0.502 0.000 1.073 160 T CA -0.782 61.658 62.100 0.567 0.000 0.999 160 T CB 2.041 71.114 68.868 0.342 0.000 1.098 160 T HN 0.849 nan 8.240 nan 0.000 0.477 161 L N 1.958 123.502 121.223 0.535 0.000 2.362 161 L HA 0.665 5.005 4.340 -0.000 0.000 0.275 161 L C -1.181 175.918 176.870 0.381 0.000 0.998 161 L CA -0.445 54.625 54.840 0.384 0.000 0.820 161 L CB 1.610 43.926 42.059 0.427 0.000 1.270 161 L HN 1.107 nan 8.230 nan 0.000 0.415 162 Q N 3.889 123.849 119.800 0.267 0.000 2.334 162 Q HA 0.480 4.820 4.340 -0.000 0.000 0.249 162 Q C 0.185 176.288 176.000 0.171 0.000 0.909 162 Q CA 0.312 56.254 55.803 0.232 0.000 0.823 162 Q CB 1.544 30.382 28.738 0.167 0.000 1.353 162 Q HN 1.030 nan 8.270 nan 0.000 0.433 163 G N 4.135 113.040 108.800 0.174 0.000 2.596 163 G HA2 -0.415 3.545 3.960 -0.000 0.000 0.304 163 G HA3 -0.415 3.545 3.960 -0.000 0.000 0.304 163 G C 0.329 175.290 174.900 0.102 0.000 1.189 163 G CA 0.698 45.872 45.100 0.123 0.000 0.986 163 G HN 0.670 nan 8.290 nan 0.000 0.548 164 N N 0.634 119.383 118.700 0.081 0.000 2.187 164 N HA 0.258 4.998 4.740 -0.000 0.000 0.212 164 N C 0.378 175.929 175.510 0.069 0.000 1.152 164 N CA 1.004 54.092 53.050 0.063 0.000 0.872 164 N CB 0.362 38.878 38.487 0.048 0.000 1.025 164 N HN 0.466 nan 8.380 nan 0.000 0.514 165 T N 2.015 116.622 114.554 0.087 0.000 2.863 165 T HA 0.151 4.501 4.350 -0.000 0.000 0.299 165 T C -0.035 174.738 174.700 0.121 0.000 0.973 165 T CA -0.473 61.682 62.100 0.092 0.000 0.994 165 T CB -0.216 68.704 68.868 0.086 0.000 0.961 165 T HN 0.248 nan 8.240 nan 0.000 0.552 166 R N 2.467 123.037 120.500 0.116 0.000 2.389 166 R HA 0.518 4.858 4.340 -0.000 0.000 0.295 166 R C -0.449 175.948 176.300 0.161 0.000 1.075 166 R CA -0.481 55.719 56.100 0.166 0.000 1.005 166 R CB 1.026 31.413 30.300 0.144 0.000 0.987 166 R HN 0.446 nan 8.270 nan 0.000 0.452 167 E N 2.647 122.970 120.200 0.205 0.000 2.294 167 E HA 0.154 4.504 4.350 -0.000 0.000 0.272 167 E C -1.426 175.188 176.600 0.023 0.000 0.896 167 E CA -0.715 55.748 56.400 0.105 0.000 0.802 167 E CB 2.493 32.249 29.700 0.094 0.000 1.267 167 E HN 0.428 nan 8.360 nan 0.000 0.406 168 V N 5.931 125.795 119.914 -0.084 0.000 2.408 168 V HA 0.149 4.269 4.120 -0.000 0.000 0.267 168 V C 1.077 177.127 176.094 -0.075 0.000 1.047 168 V CA 0.101 62.276 62.300 -0.209 0.000 0.937 168 V CB 0.393 32.089 31.823 -0.212 0.000 0.999 168 V HN 0.701 nan 8.190 nan 0.000 0.472 169 L N 3.005 124.209 121.223 -0.031 0.000 2.157 169 L HA 0.335 4.674 4.340 -0.000 0.000 0.201 169 L C 0.733 177.667 176.870 0.108 0.000 1.221 169 L CA 0.301 55.158 54.840 0.029 0.000 0.915 169 L CB -0.251 41.818 42.059 0.015 0.000 1.013 169 L HN 0.614 nan 8.230 nan 0.000 0.522 170 H N 0.704 119.803 119.070 0.049 0.000 2.621 170 H HA 0.445 5.001 4.556 -0.000 0.000 0.360 170 H C -1.099 174.333 175.328 0.173 0.000 1.163 170 H CA -1.258 54.836 56.048 0.077 0.000 1.194 170 H CB 1.347 31.115 29.762 0.010 0.000 1.649 170 H HN 0.180 nan 8.280 nan 0.000 0.532 171 K N 4.816 124.917 120.400 -0.498 0.000 2.731 171 K HA 0.259 4.579 4.320 -0.000 0.000 0.257 171 K C -1.411 174.979 176.600 -0.350 0.000 1.032 171 K CA -0.658 55.413 56.287 -0.359 0.000 0.983 171 K CB 0.480 32.864 32.500 -0.195 0.000 1.248 171 K HN 0.395 nan 8.250 nan 0.000 0.484 172 F N 0.018 119.849 119.950 -0.198 0.000 2.390 172 F HA 0.811 5.337 4.527 -0.000 0.000 0.314 172 F C 0.011 175.827 175.800 0.026 0.000 1.012 172 F CA -0.859 57.105 58.000 -0.059 0.000 1.122 172 F CB 1.229 40.270 39.000 0.068 0.000 1.829 172 F HN 0.444 nan 8.300 nan 0.000 0.557 173 T N -0.277 114.699 114.554 0.704 0.000 2.775 173 T HA 0.533 4.882 4.350 -0.000 0.000 0.320 173 T C -1.744 173.099 174.700 0.239 0.000 1.597 173 T CA -0.239 62.111 62.100 0.416 0.000 1.022 173 T CB 1.222 70.186 68.868 0.159 0.000 1.485 173 T HN 1.374 nan 8.240 nan 0.000 0.494 174 V N 0.227 120.170 119.914 0.048 0.000 3.130 174 V HA 0.876 4.996 4.120 -0.000 0.000 0.310 174 V C -1.503 174.519 176.094 -0.120 0.000 1.158 174 V CA -0.711 61.517 62.300 -0.119 0.000 1.029 174 V CB 2.328 33.905 31.823 -0.411 0.000 1.057 174 V HN 0.887 nan 8.190 nan 0.000 0.436 175 D N 2.196 122.539 120.400 -0.095 0.000 2.468 175 D HA 0.371 5.011 4.640 -0.000 0.000 0.272 175 D C 0.018 176.286 176.300 -0.053 0.000 1.221 175 D CA -0.270 53.697 54.000 -0.054 0.000 0.860 175 D CB 0.694 41.482 40.800 -0.021 0.000 1.190 175 D HN 0.695 nan 8.370 nan 0.000 0.509 176 L N 1.604 122.783 121.223 -0.073 0.000 2.477 176 L HA 0.072 4.412 4.340 -0.000 0.000 0.289 176 L C -1.326 175.528 176.870 -0.028 0.000 1.279 176 L CA -0.756 54.052 54.840 -0.053 0.000 0.825 176 L CB -0.086 41.955 42.059 -0.030 0.000 1.085 176 L HN 0.244 nan 8.230 nan 0.000 0.548 177 P HA 0.025 nan 4.420 nan 0.000 0.258 177 P C -0.568 176.763 177.300 0.052 0.000 1.563 177 P CA 0.258 63.337 63.100 -0.036 0.000 1.241 177 P CB 0.220 31.820 31.700 -0.166 0.000 1.811 178 K N 1.959 122.414 120.400 0.092 0.000 2.017 178 K HA -0.015 4.304 4.320 -0.000 0.000 0.207 178 K C 1.052 177.714 176.600 0.102 0.000 1.035 178 K CA 0.327 56.689 56.287 0.124 0.000 0.947 178 K CB -0.266 32.285 32.500 0.084 0.000 0.749 178 K HN 0.228 nan 8.250 nan 0.000 0.443 179 K N 0.635 121.072 120.400 0.062 0.000 2.606 179 K HA -0.180 4.140 4.320 -0.000 0.000 0.279 179 K C 0.468 176.927 176.600 -0.236 0.000 0.961 179 K CA 0.757 57.045 56.287 0.002 0.000 1.002 179 K CB 0.266 32.782 32.500 0.026 0.000 0.871 179 K HN 0.258 nan 8.250 nan 0.000 0.508 180 H N 0.227 119.189 119.070 -0.179 0.000 2.521 180 H HA 0.241 4.797 4.556 -0.000 0.000 0.267 180 H C 0.450 175.655 175.328 -0.205 0.000 0.963 180 H CA 0.663 56.496 56.048 -0.358 0.000 1.175 180 H CB 0.885 30.435 29.762 -0.354 0.000 1.450 180 H HN 0.929 nan 8.280 nan 0.000 0.472 181 G N 0.835 109.642 108.800 0.011 0.000 2.795 181 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.664 181 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.664 181 G C -0.750 174.143 174.900 -0.012 0.000 1.381 181 G CA -0.648 44.449 45.100 -0.005 0.000 0.853 181 G HN 0.314 nan 8.290 nan 0.000 0.545 182 R N 1.030 121.522 120.500 -0.013 0.000 3.171 182 R HA 0.504 4.844 4.340 -0.000 0.000 0.241 182 R C 1.504 177.794 176.300 -0.017 0.000 1.421 182 R CA 0.987 57.075 56.100 -0.019 0.000 1.444 182 R CB 0.310 30.601 30.300 -0.015 0.000 1.247 182 R HN 2.206 nan 8.270 nan 0.000 0.636 183 G N 0.812 109.600 108.800 -0.020 0.000 2.245 183 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.264 183 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.264 183 G C 0.772 175.667 174.900 -0.008 0.000 0.985 183 G CA 0.040 45.131 45.100 -0.014 0.000 0.625 183 G HN 0.666 nan 8.290 nan 0.000 0.536 184 G N 0.722 109.517 108.800 -0.008 0.000 3.084 184 G HA2 0.559 4.519 3.960 -0.000 0.000 0.254 184 G HA3 0.559 4.519 3.960 -0.000 0.000 0.254 184 G C 0.282 175.183 174.900 0.003 0.000 0.834 184 G CA 1.444 46.543 45.100 -0.001 0.000 1.999 184 G HN 1.930 nan 8.290 nan 0.000 0.611 185 Q N -2.145 117.659 119.800 0.006 0.000 2.998 185 Q HA 0.001 4.341 4.340 -0.000 0.000 0.223 185 Q C -1.015 174.999 176.000 0.023 0.000 0.978 185 Q CA -0.625 55.190 55.803 0.019 0.000 0.920 185 Q CB -0.888 27.868 28.738 0.031 0.000 2.162 185 Q HN 0.245 nan 8.270 nan 0.000 0.593 186 S N -0.339 115.385 115.700 0.040 0.000 2.603 186 S HA 0.653 5.123 4.470 -0.000 0.000 0.268 186 S C 1.050 175.698 174.600 0.081 0.000 1.317 186 S CA 0.376 58.605 58.200 0.049 0.000 1.012 186 S CB 1.157 64.385 63.200 0.048 0.000 0.926 186 S HN 0.892 nan 8.310 nan 0.000 0.539 187 A N 3.556 126.423 122.820 0.078 0.000 1.825 187 A HA 0.014 4.334 4.320 -0.000 0.000 0.214 187 A C 2.104 179.788 177.584 0.167 0.000 1.206 187 A CA 1.653 53.764 52.037 0.123 0.000 0.609 187 A CB -1.360 17.694 19.000 0.089 0.000 0.851 187 A HN 1.093 nan 8.150 nan 0.000 0.445 188 L N 0.235 121.521 121.223 0.104 0.000 2.010 188 L HA -0.257 4.083 4.340 -0.000 0.000 0.219 188 L C 2.345 179.265 176.870 0.084 0.000 1.077 188 L CA 2.986 57.874 54.840 0.081 0.000 0.773 188 L CB -0.850 41.238 42.059 0.049 0.000 0.892 188 L HN 0.475 nan 8.230 nan 0.000 0.436 189 R N -1.479 119.072 120.500 0.085 0.000 2.226 189 R HA -0.257 4.083 4.340 -0.000 0.000 0.246 189 R C 2.164 178.530 176.300 0.110 0.000 1.161 189 R CA 2.138 58.285 56.100 0.077 0.000 0.997 189 R CB -0.527 29.817 30.300 0.073 0.000 0.870 189 R HN 0.607 nan 8.270 nan 0.000 0.465 190 F N 0.019 119.961 119.950 -0.013 0.000 2.188 190 F HA 0.162 4.689 4.527 -0.000 0.000 0.289 190 F C 2.141 177.922 175.800 -0.031 0.000 1.082 190 F CA 0.967 58.947 58.000 -0.033 0.000 1.282 190 F CB -0.537 38.437 39.000 -0.043 0.000 1.060 190 F HN 0.003 nan 8.300 nan 0.000 0.493 191 A N 1.398 124.204 122.820 -0.024 0.000 1.933 191 A HA -0.184 4.136 4.320 -0.000 0.000 0.218 191 A C 2.384 179.869 177.584 -0.165 0.000 1.175 191 A CA 1.704 53.649 52.037 -0.153 0.000 0.628 191 A CB -0.960 18.049 19.000 0.016 0.000 0.814 191 A HN 0.518 nan 8.150 nan 0.000 0.444 192 R N -0.204 120.247 120.500 -0.083 0.000 2.148 192 R HA -0.163 4.177 4.340 -0.000 0.000 0.230 192 R C 2.114 178.350 176.300 -0.107 0.000 1.120 192 R CA 2.040 58.100 56.100 -0.067 0.000 0.902 192 R CB -0.786 29.497 30.300 -0.028 0.000 0.839 192 R HN 0.464 nan 8.270 nan 0.000 0.431 193 L N 0.573 121.725 121.223 -0.118 0.000 2.270 193 L HA -0.233 4.107 4.340 -0.000 0.000 0.217 193 L C 2.610 179.364 176.870 -0.193 0.000 1.107 193 L CA 1.517 56.281 54.840 -0.127 0.000 0.772 193 L CB -0.236 41.759 42.059 -0.106 0.000 0.902 193 L HN 0.304 nan 8.230 nan 0.000 0.439 194 R N 0.129 120.445 120.500 -0.306 0.000 2.060 194 R HA -0.068 4.272 4.340 -0.000 0.000 0.225 194 R C 1.467 177.674 176.300 -0.154 0.000 1.155 194 R CA 1.394 57.297 56.100 -0.329 0.000 0.930 194 R CB -0.296 29.707 30.300 -0.495 0.000 0.829 194 R HN 0.198 nan 8.270 nan 0.000 0.433 195 M N 1.435 120.968 119.600 -0.113 0.000 3.520 195 M HA 0.077 4.556 4.480 -0.000 0.000 0.188 195 M C 0.280 176.576 176.300 -0.007 0.000 1.400 195 M CA 0.740 56.019 55.300 -0.034 0.000 1.553 195 M CB -0.259 32.327 32.600 -0.025 0.000 1.333 195 M HN 0.319 nan 8.290 nan 0.000 0.452 196 E N 0.328 120.520 120.200 -0.013 0.000 2.879 196 E HA 0.075 4.425 4.350 -0.000 0.000 0.206 196 E C 1.357 177.984 176.600 0.045 0.000 0.969 196 E CA 0.294 56.688 56.400 -0.010 0.000 1.496 196 E CB 0.462 30.133 29.700 -0.048 0.000 1.454 196 E HN -0.016 nan 8.360 nan 0.000 0.750 197 K N 0.960 121.374 120.400 0.025 0.000 2.296 197 K HA 0.104 4.424 4.320 -0.000 0.000 0.200 197 K C 2.016 178.697 176.600 0.135 0.000 1.048 197 K CA 0.453 56.771 56.287 0.052 0.000 0.966 197 K CB -0.079 32.418 32.500 -0.005 0.000 0.754 197 K HN 0.105 nan 8.250 nan 0.000 0.466 198 R N 0.240 120.834 120.500 0.157 0.000 2.064 198 R HA -0.121 4.218 4.340 -0.000 0.000 0.228 198 R C 2.169 178.657 176.300 0.314 0.000 1.144 198 R CA 1.212 57.478 56.100 0.276 0.000 0.932 198 R CB -0.433 29.984 30.300 0.196 0.000 0.833 198 R HN 0.292 nan 8.270 nan 0.000 0.429 199 H N 0.638 119.789 119.070 0.136 0.000 2.472 199 H HA -0.136 4.420 4.556 -0.000 0.000 0.296 199 H C 0.544 175.945 175.328 0.122 0.000 1.120 199 H CA 1.680 57.794 56.048 0.111 0.000 1.250 199 H CB 0.020 29.821 29.762 0.065 0.000 1.366 199 H HN 0.168 nan 8.280 nan 0.000 0.524 200 N N -0.894 117.975 118.700 0.281 0.000 2.322 200 N HA 0.025 4.765 4.740 -0.000 0.000 0.216 200 N C 0.437 176.095 175.510 0.246 0.000 1.144 200 N CA 0.015 53.191 53.050 0.210 0.000 0.830 200 N CB 0.109 38.676 38.487 0.133 0.000 1.034 200 N HN 0.487 nan 8.380 nan 0.000 0.484 201 Y N -1.469 118.897 120.300 0.110 0.000 2.820 201 Y HA 0.102 4.652 4.550 -0.000 0.000 0.261 201 Y C 1.475 177.448 175.900 0.123 0.000 1.123 201 Y CA -0.062 58.111 58.100 0.122 0.000 1.217 201 Y CB 0.292 38.837 38.460 0.142 0.000 1.432 201 Y HN -0.144 nan 8.280 nan 0.000 0.461 202 V N 2.614 122.612 119.914 0.141 0.000 2.944 202 V HA -0.261 3.859 4.120 -0.000 0.000 0.265 202 V C 1.975 178.055 176.094 -0.023 0.000 1.125 202 V CA 2.317 64.612 62.300 -0.009 0.000 1.145 202 V CB -0.791 31.008 31.823 -0.039 0.000 0.725 202 V HN 0.369 nan 8.190 nan 0.000 0.510 203 R N 0.778 121.305 120.500 0.045 0.000 1.970 203 R HA 0.035 4.375 4.340 -0.000 0.000 0.200 203 R C 2.408 178.773 176.300 0.109 0.000 1.457 203 R CA 0.656 56.801 56.100 0.073 0.000 1.139 203 R CB -0.424 29.935 30.300 0.098 0.000 0.977 203 R HN 0.263 nan 8.270 nan 0.000 0.477 204 K N 0.529 120.997 120.400 0.114 0.000 2.163 204 K HA -0.191 4.129 4.320 -0.000 0.000 0.210 204 K C 1.751 178.527 176.600 0.292 0.000 1.048 204 K CA 2.136 58.485 56.287 0.102 0.000 0.928 204 K CB -0.107 32.361 32.500 -0.054 0.000 0.716 204 K HN 0.183 nan 8.250 nan 0.000 0.459 205 V N 0.670 120.779 119.914 0.326 0.000 2.249 205 V HA -0.146 3.974 4.120 -0.000 0.000 0.239 205 V C 2.263 178.532 176.094 0.292 0.000 1.038 205 V CA 1.851 64.398 62.300 0.411 0.000 1.005 205 V CB -0.732 31.064 31.823 -0.046 0.000 0.646 205 V HN 0.533 nan 8.190 nan 0.000 0.455 206 A N -0.816 122.091 122.820 0.145 0.000 2.245 206 A HA -0.228 4.092 4.320 -0.000 0.000 0.217 206 A C 1.998 179.748 177.584 0.276 0.000 1.171 206 A CA 2.032 54.204 52.037 0.225 0.000 0.688 206 A CB -0.409 18.701 19.000 0.185 0.000 0.781 206 A HN 0.575 nan 8.150 nan 0.000 0.479 207 E N -1.710 118.612 120.200 0.202 0.000 2.290 207 E HA 0.062 4.412 4.350 -0.000 0.000 0.199 207 E C 1.443 178.110 176.600 0.112 0.000 0.912 207 E CA 1.023 57.510 56.400 0.145 0.000 0.924 207 E CB 0.127 29.892 29.700 0.108 0.000 0.901 207 E HN 0.345 nan 8.360 nan 0.000 0.487 208 T N 0.074 114.704 114.554 0.126 0.000 3.252 208 T HA 0.255 4.605 4.350 -0.000 0.000 0.250 208 T C 0.972 175.516 174.700 -0.260 0.000 1.123 208 T CA 0.665 62.752 62.100 -0.022 0.000 1.006 208 T CB 0.203 69.155 68.868 0.140 0.000 0.992 208 T HN 0.178 nan 8.240 nan 0.000 0.547 209 A N 0.108 122.939 122.820 0.020 0.000 2.074 209 A HA 0.329 4.649 4.320 -0.000 0.000 0.200 209 A C 2.074 179.828 177.584 0.283 0.000 1.335 209 A CA 0.072 52.249 52.037 0.233 0.000 0.922 209 A CB -0.008 19.258 19.000 0.443 0.000 0.972 209 A HN 0.330 nan 8.150 nan 0.000 0.475 210 V N 0.247 120.271 119.914 0.183 0.000 2.667 210 V HA -0.146 3.974 4.120 -0.000 0.000 0.252 210 V C 1.924 178.060 176.094 0.070 0.000 1.065 210 V CA 1.675 64.045 62.300 0.117 0.000 1.083 210 V CB -0.562 31.297 31.823 0.061 0.000 0.692 210 V HN 0.505 nan 8.190 nan 0.000 0.468 211 Q N -0.613 119.210 119.800 0.038 0.000 2.291 211 Q HA 0.200 4.540 4.340 -0.000 0.000 0.211 211 Q C 0.899 176.871 176.000 -0.046 0.000 0.925 211 Q CA 0.417 56.213 55.803 -0.011 0.000 0.949 211 Q CB 0.427 29.147 28.738 -0.029 0.000 1.015 211 Q HN 0.436 nan 8.270 nan 0.000 0.477 212 L N -2.490 118.728 121.223 -0.009 0.000 3.821 212 L HA 0.193 4.533 4.340 -0.000 0.000 0.188 212 L C 0.753 177.569 176.870 -0.089 0.000 1.156 212 L CA 0.429 55.211 54.840 -0.096 0.000 0.888 212 L CB -0.880 41.095 42.059 -0.140 0.000 1.614 212 L HN 0.126 nan 8.230 nan 0.000 0.671 213 F N 1.826 121.796 119.950 0.033 0.000 2.063 213 F HA -0.190 4.337 4.527 -0.000 0.000 0.298 213 F C 1.877 177.688 175.800 0.018 0.000 1.109 213 F CA 1.602 59.633 58.000 0.051 0.000 1.212 213 F CB -0.373 38.685 39.000 0.096 0.000 0.973 213 F HN 0.071 nan 8.300 nan 0.000 0.480 214 I N 0.866 121.541 120.570 0.175 0.000 2.227 214 I HA 0.146 4.316 4.170 -0.000 0.000 0.297 214 I C -0.264 175.869 176.117 0.027 0.000 1.173 214 I CA 0.130 61.475 61.300 0.074 0.000 1.356 214 I CB -0.430 37.595 38.000 0.041 0.000 1.485 214 I HN -0.106 nan 8.210 nan 0.000 0.604 215 S N 4.737 120.441 115.700 0.007 0.000 2.508 215 S HA 0.640 5.110 4.470 -0.000 0.000 0.284 215 S C 0.244 174.837 174.600 -0.012 0.000 1.192 215 S CA 0.166 58.357 58.200 -0.015 0.000 1.070 215 S CB 1.443 64.622 63.200 -0.035 0.000 1.004 215 S HN 0.991 nan 8.310 nan 0.000 0.493 216 G N 3.510 112.302 108.800 -0.014 0.000 2.487 216 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.243 216 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.243 216 G C -0.362 174.532 174.900 -0.011 0.000 0.918 216 G CA -0.304 44.788 45.100 -0.013 0.000 1.260 216 G HN 0.939 nan 8.290 nan 0.000 0.408 217 D N -0.294 120.099 120.400 -0.012 0.000 2.995 217 D HA -0.032 4.608 4.640 -0.000 0.000 0.208 217 D C 0.704 176.996 176.300 -0.014 0.000 1.218 217 D CA 2.187 56.179 54.000 -0.013 0.000 0.590 217 D CB -0.262 40.529 40.800 -0.013 0.000 1.019 217 D HN 0.966 nan 8.370 nan 0.000 0.397 218 K N -1.033 119.361 120.400 -0.011 0.000 2.636 218 K HA 0.263 4.583 4.320 -0.000 0.000 0.268 218 K C -1.282 175.319 176.600 0.001 0.000 0.958 218 K CA -0.782 55.499 56.287 -0.011 0.000 0.875 218 K CB 1.113 33.604 32.500 -0.014 0.000 1.382 218 K HN 0.004 nan 8.250 nan 0.000 0.405 219 V N 2.390 122.308 119.914 0.007 0.000 2.434 219 V HA 0.158 4.278 4.120 -0.000 0.000 0.281 219 V C 0.670 176.783 176.094 0.032 0.000 1.005 219 V CA 0.692 63.015 62.300 0.039 0.000 1.089 219 V CB 0.067 31.911 31.823 0.035 0.000 0.978 219 V HN 0.819 nan 8.190 nan 0.000 0.474 220 N N 3.907 122.630 118.700 0.039 0.000 2.551 220 N HA 0.115 4.855 4.740 -0.000 0.000 0.199 220 N C -0.056 175.466 175.510 0.020 0.000 1.277 220 N CA 0.511 53.569 53.050 0.013 0.000 0.870 220 N CB -0.083 38.398 38.487 -0.009 0.000 1.028 220 N HN 0.736 nan 8.380 nan 0.000 0.452 221 V N -4.516 115.425 119.914 0.045 0.000 3.130 221 V HA 0.777 4.897 4.120 -0.000 0.000 0.310 221 V C 0.380 176.436 176.094 -0.063 0.000 1.158 221 V CA -0.830 61.480 62.300 0.016 0.000 1.029 221 V CB 1.387 33.301 31.823 0.152 0.000 1.057 221 V HN -0.061 nan 8.190 nan 0.000 0.436 222 A N -0.085 122.606 122.820 -0.214 0.000 2.348 222 A HA 0.723 5.043 4.320 -0.000 0.000 0.224 222 A C 1.300 178.723 177.584 -0.270 0.000 1.227 222 A CA 0.900 52.770 52.037 -0.278 0.000 0.885 222 A CB -0.121 18.651 19.000 -0.381 0.000 0.933 222 A HN 1.377 nan 8.150 nan 0.000 0.506 223 G N -1.587 107.120 108.800 -0.155 0.000 2.675 223 G HA2 0.396 4.356 3.960 -0.000 0.000 0.202 223 G HA3 0.396 4.356 3.960 -0.000 0.000 0.202 223 G C 0.086 175.052 174.900 0.110 0.000 1.252 223 G CA 0.307 45.511 45.100 0.173 0.000 0.627 223 G HN 0.606 nan 8.290 nan 0.000 0.921 224 L N 0.863 122.122 121.223 0.060 0.000 2.794 224 L HA -0.106 4.234 4.340 -0.000 0.000 0.613 224 L C -0.710 176.034 176.870 -0.210 0.000 1.002 224 L CA -0.014 54.754 54.840 -0.120 0.000 1.323 224 L CB -1.540 40.469 42.059 -0.083 0.000 1.787 224 L HN 0.172 nan 8.230 nan 0.000 0.859 225 V N 6.581 126.232 119.914 -0.438 0.000 2.417 225 V HA 0.465 4.585 4.120 -0.000 0.000 0.291 225 V C 0.626 176.581 176.094 -0.231 0.000 1.024 225 V CA -0.757 61.295 62.300 -0.414 0.000 0.861 225 V CB 1.935 33.314 31.823 -0.740 0.000 0.985 225 V HN 0.495 nan 8.190 nan 0.000 0.436 226 L N 4.808 125.945 121.223 -0.143 0.000 2.265 226 L HA 0.800 5.140 4.340 -0.000 0.000 0.289 226 L C 0.269 177.099 176.870 -0.066 0.000 1.033 226 L CA -0.219 54.548 54.840 -0.121 0.000 0.814 226 L CB 1.321 43.282 42.059 -0.164 0.000 1.203 226 L HN 0.764 nan 8.230 nan 0.000 0.423 227 A N 2.445 125.247 122.820 -0.031 0.000 2.365 227 A HA 0.965 5.285 4.320 -0.000 0.000 0.318 227 A C 0.103 177.656 177.584 -0.052 0.000 1.091 227 A CA 0.215 52.241 52.037 -0.020 0.000 0.763 227 A CB 1.972 20.991 19.000 0.030 0.000 1.248 227 A HN 0.828 nan 8.150 nan 0.000 0.442 228 G N -0.093 108.685 108.800 -0.037 0.000 2.927 228 G HA2 0.654 4.614 3.960 -0.000 0.000 0.111 228 G HA3 0.654 4.614 3.960 -0.000 0.000 0.111 228 G C -0.413 174.501 174.900 0.024 0.000 1.198 228 G CA 0.721 45.809 45.100 -0.020 0.000 1.382 228 G HN 2.222 nan 8.290 nan 0.000 0.663 229 S N -2.032 113.722 115.700 0.091 0.000 2.586 229 S HA 0.634 5.104 4.470 -0.000 0.000 0.277 229 S C 0.235 174.918 174.600 0.137 0.000 1.131 229 S CA 0.739 59.001 58.200 0.102 0.000 0.848 229 S CB 1.015 64.278 63.200 0.104 0.000 1.091 229 S HN 2.634 nan 8.310 nan 0.000 0.453 230 A N 1.461 124.322 122.820 0.068 0.000 2.511 230 A HA -0.030 4.289 4.320 -0.000 0.000 0.297 230 A C 0.749 178.339 177.584 0.010 0.000 1.476 230 A CA 1.260 53.312 52.037 0.025 0.000 0.757 230 A CB -2.463 16.533 19.000 -0.007 0.000 1.072 230 A HN 1.746 nan 8.150 nan 0.000 0.413 231 D N -3.445 116.977 120.400 0.036 0.000 3.059 231 D HA -0.246 4.394 4.640 -0.000 0.000 0.213 231 D C 0.216 176.571 176.300 0.090 0.000 1.144 231 D CA 1.675 55.694 54.000 0.032 0.000 0.975 231 D CB -1.705 39.092 40.800 -0.005 0.000 1.125 231 D HN 0.759 nan 8.370 nan 0.000 0.412 232 F N 0.459 120.401 119.950 -0.012 0.000 2.722 232 F HA -0.039 4.488 4.527 -0.000 0.000 0.298 232 F C 2.074 177.836 175.800 -0.062 0.000 1.175 232 F CA 1.451 59.448 58.000 -0.005 0.000 1.462 232 F CB 0.120 39.137 39.000 0.029 0.000 1.111 232 F HN 0.295 nan 8.300 nan 0.000 0.592 233 K N -3.432 117.035 120.400 0.112 0.000 2.544 233 K HA 0.152 4.472 4.320 -0.000 0.000 0.213 233 K C 1.309 177.877 176.600 -0.055 0.000 1.392 233 K CA 0.557 56.822 56.287 -0.037 0.000 0.980 233 K CB -0.326 32.136 32.500 -0.063 0.000 1.177 233 K HN -0.100 nan 8.250 nan 0.000 0.570 234 T N 1.523 116.072 114.554 -0.008 0.000 3.085 234 T HA -0.032 4.318 4.350 -0.000 0.000 0.263 234 T C 0.845 175.539 174.700 -0.010 0.000 1.127 234 T CA 0.863 62.956 62.100 -0.013 0.000 1.103 234 T CB 0.049 68.917 68.868 -0.001 0.000 0.921 234 T HN 0.337 nan 8.240 nan 0.000 0.510 235 E N 0.270 120.469 120.200 -0.002 0.000 2.411 235 E HA 0.267 4.617 4.350 -0.000 0.000 0.204 235 E C 0.776 177.357 176.600 -0.033 0.000 1.059 235 E CA -0.080 56.319 56.400 -0.000 0.000 1.112 235 E CB 0.092 29.805 29.700 0.022 0.000 1.168 235 E HN 0.237 nan 8.360 nan 0.000 0.445 236 L N -1.538 119.635 121.223 -0.084 0.000 2.966 236 L HA 0.291 4.631 4.340 -0.000 0.000 0.262 236 L C 1.486 178.227 176.870 -0.215 0.000 1.068 236 L CA 0.443 55.156 54.840 -0.213 0.000 1.004 236 L CB 0.077 41.919 42.059 -0.363 0.000 1.629 236 L HN 0.012 nan 8.230 nan 0.000 0.542 237 S N -0.202 115.439 115.700 -0.099 0.000 2.309 237 S HA -0.061 4.409 4.470 -0.000 0.000 0.206 237 S C 0.761 175.449 174.600 0.147 0.000 1.028 237 S CA 0.666 58.914 58.200 0.079 0.000 0.972 237 S CB -0.187 63.038 63.200 0.042 0.000 0.961 237 S HN 0.450 nan 8.310 nan 0.000 0.449 238 Q N 2.369 122.212 119.800 0.073 0.000 2.613 238 Q HA 0.218 4.558 4.340 -0.000 0.000 0.228 238 Q C -0.359 175.679 176.000 0.063 0.000 1.318 238 Q CA -0.267 55.576 55.803 0.066 0.000 0.907 238 Q CB -0.584 28.177 28.738 0.039 0.000 1.593 238 Q HN 0.451 nan 8.270 nan 0.000 0.559 239 S N 0.904 116.663 115.700 0.098 0.000 2.851 239 S HA 0.585 5.055 4.470 -0.000 0.000 0.313 239 S C -0.168 174.485 174.600 0.088 0.000 1.163 239 S CA -0.509 57.740 58.200 0.082 0.000 0.850 239 S CB 1.204 64.459 63.200 0.092 0.000 1.245 239 S HN 0.376 nan 8.310 nan 0.000 0.558 240 D N -0.620 119.824 120.400 0.073 0.000 2.415 240 D HA 0.162 4.802 4.640 -0.000 0.000 0.269 240 D C 1.048 177.387 176.300 0.065 0.000 1.099 240 D CA 0.171 54.206 54.000 0.059 0.000 0.865 240 D CB 0.211 41.040 40.800 0.048 0.000 1.359 240 D HN 0.466 nan 8.370 nan 0.000 0.506 241 M N 0.191 119.837 119.600 0.077 0.000 2.563 241 M HA 0.099 4.579 4.480 -0.000 0.000 0.231 241 M C 0.690 177.089 176.300 0.165 0.000 1.136 241 M CA 0.370 55.721 55.300 0.086 0.000 1.026 241 M CB 0.282 32.908 32.600 0.043 0.000 1.597 241 M HN -0.038 nan 8.290 nan 0.000 0.495 242 F N -0.263 119.684 119.950 -0.005 0.000 2.102 242 F HA 0.155 4.682 4.527 -0.000 0.000 0.245 242 F C 1.209 177.011 175.800 0.002 0.000 1.049 242 F CA 0.494 58.494 58.000 0.001 0.000 1.227 242 F CB -0.694 38.301 39.000 -0.009 0.000 1.527 242 F HN 0.255 nan 8.300 nan 0.000 0.624 243 D N 1.382 121.566 120.400 -0.360 0.000 3.670 243 D HA -0.372 4.267 4.640 -0.000 0.000 0.369 243 D C -0.411 175.636 176.300 -0.421 0.000 0.663 243 D CA 1.581 55.320 54.000 -0.434 0.000 0.924 243 D CB -1.304 39.430 40.800 -0.110 0.000 0.427 243 D HN 0.612 nan 8.370 nan 0.000 0.240 244 Q N 0.415 120.087 119.800 -0.213 0.000 2.401 244 Q HA -0.252 4.088 4.340 -0.000 0.000 0.355 244 Q C 0.374 176.271 176.000 -0.171 0.000 1.355 244 Q CA 1.008 56.719 55.803 -0.154 0.000 0.971 244 Q CB -0.668 27.994 28.738 -0.127 0.000 1.102 244 Q HN 0.583 nan 8.270 nan 0.000 0.309 245 R N -1.313 119.109 120.500 -0.131 0.000 2.991 245 R HA -0.318 4.022 4.340 -0.000 0.000 0.236 245 R C 1.245 177.463 176.300 -0.137 0.000 0.788 245 R CA 1.989 58.024 56.100 -0.108 0.000 1.764 245 R CB -1.501 28.749 30.300 -0.083 0.000 1.289 245 R HN 0.506 nan 8.270 nan 0.000 0.583 246 L N 1.342 122.421 121.223 -0.239 0.000 2.156 246 L HA -0.114 4.226 4.340 -0.000 0.000 0.208 246 L C 2.738 179.454 176.870 -0.256 0.000 1.095 246 L CA 1.972 56.641 54.840 -0.286 0.000 0.770 246 L CB -0.197 41.562 42.059 -0.501 0.000 0.914 246 L HN 0.331 nan 8.230 nan 0.000 0.439 247 Q N -1.069 118.542 119.800 -0.315 0.000 2.369 247 Q HA -0.138 4.202 4.340 -0.000 0.000 0.206 247 Q C 1.905 177.899 176.000 -0.010 0.000 0.963 247 Q CA 1.338 57.107 55.803 -0.058 0.000 0.894 247 Q CB 0.189 28.905 28.738 -0.036 0.000 0.965 247 Q HN 0.468 nan 8.270 nan 0.000 0.475 248 S N 0.730 116.398 115.700 -0.054 0.000 2.383 248 S HA -0.001 4.469 4.470 -0.000 0.000 0.227 248 S C 0.601 175.192 174.600 -0.015 0.000 1.026 248 S CA 0.884 59.066 58.200 -0.031 0.000 0.981 248 S CB 0.173 63.346 63.200 -0.045 0.000 0.818 248 S HN 0.179 nan 8.310 nan 0.000 0.472 249 K N 1.977 122.367 120.400 -0.016 0.000 3.082 249 K HA 0.427 4.747 4.320 -0.000 0.000 0.203 249 K C -1.118 175.489 176.600 0.011 0.000 1.177 249 K CA -0.180 56.106 56.287 -0.003 0.000 1.041 249 K CB 0.530 33.023 32.500 -0.011 0.000 1.312 249 K HN 0.059 nan 8.250 nan 0.000 0.526 250 V N 2.807 122.734 119.914 0.023 0.000 2.368 250 V HA 0.077 4.197 4.120 -0.000 0.000 0.266 250 V C 1.183 177.276 176.094 -0.001 0.000 1.045 250 V CA -0.287 62.026 62.300 0.020 0.000 0.899 250 V CB 1.105 32.963 31.823 0.058 0.000 1.006 250 V HN 0.349 nan 8.190 nan 0.000 0.470 251 L N 6.169 127.381 121.223 -0.019 0.000 2.071 251 L HA 0.275 4.615 4.340 -0.000 0.000 0.201 251 L C 1.018 177.861 176.870 -0.045 0.000 1.076 251 L CA 1.689 56.518 54.840 -0.018 0.000 0.755 251 L CB -0.122 41.941 42.059 0.006 0.000 0.915 251 L HN 0.476 nan 8.230 nan 0.000 0.445 252 K N -0.416 119.934 120.400 -0.083 0.000 2.281 252 K HA 0.534 4.854 4.320 -0.000 0.000 0.242 252 K C -1.307 175.252 176.600 -0.069 0.000 0.971 252 K CA -0.675 55.567 56.287 -0.075 0.000 0.834 252 K CB 2.090 34.534 32.500 -0.094 0.000 1.181 252 K HN -0.020 nan 8.250 nan 0.000 0.435 253 L N 2.808 124.002 121.223 -0.049 0.000 2.417 253 L HA 0.324 4.664 4.340 -0.000 0.000 0.259 253 L C -1.060 175.789 176.870 -0.035 0.000 1.023 253 L CA -0.857 53.957 54.840 -0.043 0.000 0.901 253 L CB 1.566 43.606 42.059 -0.032 0.000 1.227 253 L HN 0.298 nan 8.230 nan 0.000 0.454 254 V N 1.416 121.310 119.914 -0.033 0.000 2.439 254 V HA 0.287 4.407 4.120 -0.000 0.000 0.282 254 V C -0.286 175.791 176.094 -0.029 0.000 1.039 254 V CA -0.623 61.660 62.300 -0.028 0.000 0.913 254 V CB 1.897 33.711 31.823 -0.016 0.000 0.983 254 V HN 0.476 nan 8.190 nan 0.000 0.460 255 D N 5.163 125.545 120.400 -0.031 0.000 2.317 255 D HA 0.532 5.172 4.640 -0.000 0.000 0.234 255 D C -0.033 176.236 176.300 -0.052 0.000 1.112 255 D CA 0.058 54.041 54.000 -0.029 0.000 0.840 255 D CB 1.371 42.159 40.800 -0.019 0.000 1.078 255 D HN 0.507 nan 8.370 nan 0.000 0.486 256 I N -1.601 118.927 120.570 -0.069 0.000 3.023 256 I HA 0.617 4.787 4.170 -0.000 0.000 0.312 256 I C -0.126 175.919 176.117 -0.120 0.000 1.056 256 I CA -1.172 60.048 61.300 -0.134 0.000 1.033 256 I CB 2.042 39.929 38.000 -0.189 0.000 1.233 256 I HN 0.143 nan 8.210 nan 0.000 0.462 257 S N 2.214 117.791 115.700 -0.205 0.000 2.456 257 S HA 0.609 5.079 4.470 -0.000 0.000 0.316 257 S C -0.715 173.762 174.600 -0.206 0.000 1.089 257 S CA -0.519 57.630 58.200 -0.086 0.000 1.101 257 S CB 0.566 63.780 63.200 0.023 0.000 0.995 257 S HN 1.388 nan 8.310 nan 0.000 0.468 258 Y N -0.195 120.119 120.300 0.023 0.000 2.666 258 Y HA -0.060 4.490 4.550 -0.000 0.000 0.047 258 Y C -0.059 175.846 175.900 0.009 0.000 1.851 258 Y CA -0.140 57.971 58.100 0.018 0.000 1.295 258 Y CB -1.632 36.836 38.460 0.013 0.000 1.947 258 Y HN 1.018 nan 8.280 nan 0.000 0.279 259 G N 2.431 111.295 108.800 0.107 0.000 2.695 259 G HA2 0.675 4.635 3.960 -0.000 0.000 0.213 259 G HA3 0.675 4.635 3.960 -0.000 0.000 0.213 259 G C 0.652 175.588 174.900 0.060 0.000 1.406 259 G CA -0.568 44.547 45.100 0.025 0.000 1.049 259 G HN 2.352 nan 8.290 nan 0.000 0.573 260 G N -0.859 107.936 108.800 -0.008 0.000 2.402 260 G HA2 0.100 4.060 3.960 -0.000 0.000 0.206 260 G HA3 0.100 4.060 3.960 -0.000 0.000 0.206 260 G C 0.474 175.376 174.900 0.003 0.000 0.637 260 G CA 1.445 46.524 45.100 -0.035 0.000 0.974 260 G HN 1.784 nan 8.290 nan 0.000 0.308 261 E N 0.247 120.441 120.200 -0.011 0.000 5.052 261 E HA -0.302 4.048 4.350 -0.000 0.000 0.167 261 E C 1.569 178.236 176.600 0.111 0.000 1.146 261 E CA 2.527 58.934 56.400 0.011 0.000 2.262 261 E CB -1.473 28.209 29.700 -0.031 0.000 1.785 261 E HN 0.574 nan 8.360 nan 0.000 0.455 262 N N -0.669 118.112 118.700 0.135 0.000 2.336 262 N HA 0.089 4.829 4.740 -0.000 0.000 0.177 262 N C 1.553 177.143 175.510 0.134 0.000 1.018 262 N CA 1.436 54.613 53.050 0.212 0.000 0.878 262 N CB -0.286 38.422 38.487 0.369 0.000 0.997 262 N HN 0.349 nan 8.380 nan 0.000 0.433 263 G N -0.956 107.868 108.800 0.042 0.000 2.920 263 G HA2 -0.098 3.862 3.960 -0.000 0.000 0.208 263 G HA3 -0.098 3.862 3.960 -0.000 0.000 0.208 263 G C 1.113 175.977 174.900 -0.061 0.000 1.159 263 G CA -0.251 44.765 45.100 -0.140 0.000 0.784 263 G HN 0.227 nan 8.290 nan 0.000 0.535 264 F N 2.140 121.995 119.950 -0.158 0.000 2.128 264 F HA 0.002 4.529 4.527 -0.000 0.000 0.295 264 F C 2.253 177.892 175.800 -0.269 0.000 1.100 264 F CA 1.143 59.006 58.000 -0.228 0.000 1.260 264 F CB -0.047 38.839 39.000 -0.191 0.000 1.009 264 F HN 0.048 nan 8.300 nan 0.000 0.476 265 N N 0.353 118.980 118.700 -0.122 0.000 2.106 265 N HA -0.224 4.516 4.740 -0.000 0.000 0.188 265 N C 1.942 177.311 175.510 -0.235 0.000 1.029 265 N CA 1.368 54.296 53.050 -0.203 0.000 0.848 265 N CB -0.855 37.605 38.487 -0.044 0.000 1.007 265 N HN 0.484 nan 8.380 nan 0.000 0.423 266 Q N 0.760 120.449 119.800 -0.184 0.000 2.096 266 Q HA -0.108 4.232 4.340 -0.000 0.000 0.204 266 Q C 1.939 177.815 176.000 -0.207 0.000 0.982 266 Q CA 1.611 57.301 55.803 -0.190 0.000 0.850 266 Q CB -0.049 28.540 28.738 -0.248 0.000 0.901 266 Q HN 0.364 nan 8.270 nan 0.000 0.422 267 A N 1.049 123.714 122.820 -0.258 0.000 1.841 267 A HA -0.218 4.102 4.320 -0.000 0.000 0.216 267 A C 2.004 179.434 177.584 -0.256 0.000 1.199 267 A CA 1.620 53.528 52.037 -0.215 0.000 0.621 267 A CB -0.906 17.933 19.000 -0.269 0.000 0.835 267 A HN 0.480 nan 8.150 nan 0.000 0.445 268 I N -0.345 119.862 120.570 -0.605 0.000 2.194 268 I HA -0.317 3.853 4.170 -0.000 0.000 0.246 268 I C 2.556 178.545 176.117 -0.213 0.000 1.093 268 I CA 1.921 62.931 61.300 -0.484 0.000 1.355 268 I CB -0.637 36.929 38.000 -0.722 0.000 1.046 268 I HN 0.496 nan 8.210 nan 0.000 0.413 269 E N 0.465 120.549 120.200 -0.192 0.000 2.038 269 E HA -0.261 4.089 4.350 -0.000 0.000 0.195 269 E C 2.162 178.711 176.600 -0.085 0.000 1.000 269 E CA 1.229 57.560 56.400 -0.114 0.000 0.803 269 E CB -0.171 29.470 29.700 -0.097 0.000 0.750 269 E HN 0.248 nan 8.360 nan 0.000 0.448 270 L N 0.789 121.961 121.223 -0.086 0.000 2.046 270 L HA -0.136 4.204 4.340 -0.000 0.000 0.208 270 L C 2.221 179.060 176.870 -0.052 0.000 1.077 270 L CA 1.656 56.458 54.840 -0.062 0.000 0.747 270 L CB -0.470 41.552 42.059 -0.063 0.000 0.896 270 L HN -0.023 nan 8.230 nan 0.000 0.432 271 S N -1.837 113.841 115.700 -0.037 0.000 2.515 271 S HA -0.021 4.449 4.470 -0.000 0.000 0.231 271 S C 0.966 175.509 174.600 -0.096 0.000 0.987 271 S CA 0.225 58.395 58.200 -0.049 0.000 0.936 271 S CB -0.526 62.697 63.200 0.038 0.000 0.766 271 S HN 0.428 nan 8.310 nan 0.000 0.528 272 T N 2.748 117.257 114.554 -0.075 0.000 2.932 272 T HA 0.167 4.517 4.350 -0.000 0.000 0.312 272 T C 0.684 175.348 174.700 -0.060 0.000 1.071 272 T CA 0.200 62.256 62.100 -0.072 0.000 1.128 272 T CB 0.392 69.231 68.868 -0.048 0.000 0.984 272 T HN 0.291 nan 8.240 nan 0.000 0.549 273 E N -0.069 120.104 120.200 -0.044 0.000 3.592 273 E HA -0.143 4.207 4.350 -0.000 0.000 0.163 273 E C 0.064 176.651 176.600 -0.021 0.000 0.936 273 E CA 0.385 56.775 56.400 -0.017 0.000 2.693 273 E CB -1.193 28.493 29.700 -0.024 0.000 1.518 273 E HN 0.423 nan 8.360 nan 0.000 0.603 274 V N 3.440 123.324 119.914 -0.051 0.000 2.377 274 V HA 0.150 4.270 4.120 -0.000 0.000 0.254 274 V C 1.124 177.119 176.094 -0.165 0.000 1.060 274 V CA 1.712 63.974 62.300 -0.063 0.000 1.068 274 V CB -0.138 31.642 31.823 -0.072 0.000 1.113 274 V HN 0.481 nan 8.190 nan 0.000 0.484 275 L N 3.647 124.787 121.223 -0.139 0.000 1.415 275 L HA -0.100 4.240 4.340 -0.000 0.000 0.501 275 L C 1.520 178.362 176.870 -0.047 0.000 0.765 275 L CA 1.329 55.969 54.840 -0.333 0.000 2.510 275 L CB -0.872 40.770 42.059 -0.695 0.000 1.100 275 L HN 0.514 nan 8.230 nan 0.000 0.573 276 S N -0.536 115.166 115.700 0.004 0.000 2.559 276 S HA 0.345 4.815 4.470 -0.000 0.000 0.226 276 S C 0.963 175.655 174.600 0.153 0.000 1.000 276 S CA 0.142 58.389 58.200 0.078 0.000 0.948 276 S CB 0.190 63.421 63.200 0.052 0.000 0.870 276 S HN 0.401 nan 8.310 nan 0.000 0.497 277 N N 0.428 119.220 118.700 0.154 0.000 2.184 277 N HA 0.169 4.909 4.740 -0.000 0.000 0.234 277 N C 1.046 176.664 175.510 0.180 0.000 1.282 277 N CA 0.161 53.379 53.050 0.280 0.000 0.877 277 N CB 0.856 39.484 38.487 0.234 0.000 1.184 277 N HN 0.037 nan 8.380 nan 0.000 0.510 278 V N 2.445 122.426 119.914 0.111 0.000 2.313 278 V HA -0.341 3.779 4.120 -0.000 0.000 0.253 278 V C 2.645 178.742 176.094 0.006 0.000 1.070 278 V CA 1.952 64.302 62.300 0.084 0.000 1.057 278 V CB -0.302 31.617 31.823 0.160 0.000 0.653 278 V HN 0.436 nan 8.190 nan 0.000 0.450 279 K N 0.097 120.436 120.400 -0.102 0.000 1.991 279 K HA -0.137 4.183 4.320 -0.000 0.000 0.207 279 K C 2.037 178.512 176.600 -0.208 0.000 1.045 279 K CA 1.832 57.986 56.287 -0.221 0.000 0.937 279 K CB -1.442 30.826 32.500 -0.387 0.000 0.720 279 K HN 0.418 nan 8.250 nan 0.000 0.438 280 F N 1.759 121.710 119.950 0.001 0.000 2.236 280 F HA -0.127 4.400 4.527 -0.000 0.000 0.302 280 F C 2.460 178.249 175.800 -0.019 0.000 1.073 280 F CA 0.824 58.819 58.000 -0.010 0.000 1.336 280 F CB -0.429 38.571 39.000 0.001 0.000 1.040 280 F HN -0.085 nan 8.300 nan 0.000 0.507 281 I N -0.350 120.308 120.570 0.147 0.000 2.162 281 I HA -0.281 3.889 4.170 -0.000 0.000 0.238 281 I C 2.396 178.530 176.117 0.028 0.000 1.076 281 I CA 1.426 62.775 61.300 0.082 0.000 1.353 281 I CB -0.516 37.523 38.000 0.065 0.000 1.063 281 I HN 0.157 nan 8.210 nan 0.000 0.408 282 Q N 0.137 119.935 119.800 -0.002 0.000 2.167 282 Q HA -0.265 4.075 4.340 -0.000 0.000 0.202 282 Q C 2.049 178.011 176.000 -0.064 0.000 0.970 282 Q CA 1.520 57.301 55.803 -0.037 0.000 0.855 282 Q CB -0.092 28.617 28.738 -0.049 0.000 0.911 282 Q HN 0.470 nan 8.270 nan 0.000 0.438 283 E N 1.239 121.402 120.200 -0.062 0.000 2.051 283 E HA -0.193 4.157 4.350 -0.000 0.000 0.192 283 E C 1.657 178.207 176.600 -0.082 0.000 0.991 283 E CA 1.030 57.376 56.400 -0.090 0.000 0.799 283 E CB 0.185 29.850 29.700 -0.059 0.000 0.748 283 E HN 0.139 nan 8.360 nan 0.000 0.449 284 K N 0.396 120.788 120.400 -0.013 0.000 2.148 284 K HA -0.133 4.187 4.320 -0.000 0.000 0.204 284 K C 2.215 178.789 176.600 -0.044 0.000 1.050 284 K CA 0.957 57.236 56.287 -0.015 0.000 0.942 284 K CB -0.008 32.514 32.500 0.037 0.000 0.724 284 K HN 0.015 nan 8.250 nan 0.000 0.446 285 K N 1.016 121.390 120.400 -0.042 0.000 2.007 285 K HA -0.147 4.173 4.320 -0.000 0.000 0.206 285 K C 2.145 178.697 176.600 -0.081 0.000 1.047 285 K CA 0.866 57.127 56.287 -0.043 0.000 0.937 285 K CB -0.112 32.367 32.500 -0.034 0.000 0.718 285 K HN -0.008 nan 8.250 nan 0.000 0.438 286 L N 2.157 123.310 121.223 -0.117 0.000 1.956 286 L HA -0.194 4.146 4.340 -0.000 0.000 0.216 286 L C 2.100 178.838 176.870 -0.221 0.000 1.073 286 L CA 1.771 56.512 54.840 -0.164 0.000 0.762 286 L CB -0.675 41.257 42.059 -0.212 0.000 0.889 286 L HN 0.252 nan 8.230 nan 0.000 0.433 287 I N -0.252 120.126 120.570 -0.319 0.000 2.335 287 I HA -0.251 3.919 4.170 -0.000 0.000 0.251 287 I C 2.440 178.305 176.117 -0.421 0.000 1.129 287 I CA 1.195 62.194 61.300 -0.502 0.000 1.402 287 I CB -1.133 36.502 38.000 -0.608 0.000 1.069 287 I HN 0.506 nan 8.210 nan 0.000 0.424 288 G N 0.936 109.628 108.800 -0.180 0.000 2.421 288 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.216 288 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.216 288 G C 1.728 176.628 174.900 -0.000 0.000 1.171 288 G CA 0.837 45.927 45.100 -0.016 0.000 0.775 288 G HN 0.341 nan 8.290 nan 0.000 0.543 289 R N -0.879 119.603 120.500 -0.031 0.000 2.117 289 R HA -0.199 4.141 4.340 -0.000 0.000 0.243 289 R C 2.227 178.527 176.300 -0.000 0.000 1.143 289 R CA 1.764 57.857 56.100 -0.013 0.000 0.968 289 R CB -0.629 29.656 30.300 -0.024 0.000 0.863 289 R HN 0.436 nan 8.270 nan 0.000 0.444 290 Y N 0.517 120.703 120.300 -0.191 0.000 2.089 290 Y HA -0.195 4.355 4.550 -0.000 0.000 0.282 290 Y C 1.781 177.601 175.900 -0.132 0.000 1.139 290 Y CA 1.998 59.974 58.100 -0.207 0.000 1.123 290 Y CB -0.718 37.523 38.460 -0.365 0.000 0.980 290 Y HN 0.041 nan 8.280 nan 0.000 0.493 291 F N 0.388 120.260 119.950 -0.131 0.000 2.192 291 F HA -0.323 4.204 4.527 -0.000 0.000 0.301 291 F C 2.133 177.762 175.800 -0.285 0.000 1.079 291 F CA 0.914 58.749 58.000 -0.275 0.000 1.303 291 F CB -0.239 38.707 39.000 -0.089 0.000 1.024 291 F HN 0.172 nan 8.300 nan 0.000 0.494 292 D N 0.228 120.632 120.400 0.007 0.000 2.123 292 D HA -0.157 4.483 4.640 -0.000 0.000 0.196 292 D C 2.136 178.381 176.300 -0.091 0.000 0.992 292 D CA 1.069 55.050 54.000 -0.032 0.000 0.833 292 D CB -0.288 40.509 40.800 -0.005 0.000 0.954 292 D HN 0.232 nan 8.370 nan 0.000 0.455 293 E N 0.658 120.775 120.200 -0.139 0.000 2.012 293 E HA -0.152 4.198 4.350 -0.000 0.000 0.197 293 E C 2.520 178.988 176.600 -0.220 0.000 1.007 293 E CA 0.485 56.824 56.400 -0.101 0.000 0.816 293 E CB -0.592 29.071 29.700 -0.061 0.000 0.762 293 E HN 0.390 nan 8.360 nan 0.000 0.451 294 I N 1.177 121.343 120.570 -0.672 0.000 2.290 294 I HA -0.305 3.865 4.170 -0.000 0.000 0.253 294 I C 2.299 178.214 176.117 -0.337 0.000 1.112 294 I CA 1.130 61.857 61.300 -0.956 0.000 1.377 294 I CB -0.362 37.032 38.000 -1.010 0.000 1.060 294 I HN -0.025 nan 8.210 nan 0.000 0.428 295 S N -0.797 114.782 115.700 -0.202 0.000 2.421 295 S HA 0.011 4.481 4.470 -0.000 0.000 0.224 295 S C 0.990 175.571 174.600 -0.031 0.000 1.035 295 S CA 0.357 58.501 58.200 -0.094 0.000 0.953 295 S CB 0.117 63.273 63.200 -0.074 0.000 0.810 295 S HN 0.324 nan 8.310 nan 0.000 0.497 296 Q N 1.393 121.184 119.800 -0.015 0.000 2.316 296 Q HA 0.243 4.583 4.340 -0.000 0.000 0.215 296 Q C 0.424 176.453 176.000 0.048 0.000 1.020 296 Q CA -0.166 55.647 55.803 0.016 0.000 0.970 296 Q CB 0.109 28.859 28.738 0.019 0.000 1.187 296 Q HN 0.114 nan 8.270 nan 0.000 0.546 297 D N 0.415 120.845 120.400 0.049 0.000 2.234 297 D HA -0.101 4.539 4.640 -0.000 0.000 0.205 297 D C 1.718 178.063 176.300 0.074 0.000 0.962 297 D CA 1.536 55.573 54.000 0.063 0.000 0.855 297 D CB 0.053 40.880 40.800 0.045 0.000 0.951 297 D HN 0.754 nan 8.370 nan 0.000 0.500 298 T N -0.688 113.906 114.554 0.065 0.000 2.680 298 T HA -0.196 4.154 4.350 -0.000 0.000 0.268 298 T C 1.817 176.577 174.700 0.099 0.000 1.033 298 T CA 1.696 63.837 62.100 0.069 0.000 1.152 298 T CB -1.060 67.843 68.868 0.058 0.000 0.859 298 T HN 0.213 nan 8.240 nan 0.000 0.452 299 G N 1.921 110.810 108.800 0.149 0.000 2.441 299 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.298 299 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.298 299 G C -0.117 174.913 174.900 0.216 0.000 0.949 299 G CA 0.511 45.782 45.100 0.284 0.000 1.072 299 G HN 0.725 nan 8.290 nan 0.000 0.512 300 K N 0.266 120.768 120.400 0.171 0.000 2.307 300 K HA 0.487 4.807 4.320 -0.000 0.000 0.240 300 K C 0.188 176.888 176.600 0.167 0.000 1.214 300 K CA -0.387 55.962 56.287 0.103 0.000 1.149 300 K CB -0.115 32.423 32.500 0.063 0.000 1.668 300 K HN 0.718 nan 8.250 nan 0.000 0.314 301 Y N -1.767 118.538 120.300 0.009 0.000 2.705 301 Y HA 0.770 5.320 4.550 -0.000 0.000 0.332 301 Y C -0.515 175.412 175.900 0.045 0.000 1.157 301 Y CA -1.865 56.232 58.100 -0.006 0.000 1.091 301 Y CB 1.210 39.567 38.460 -0.172 0.000 1.301 301 Y HN 0.269 nan 8.280 nan 0.000 0.488 302 C N 1.723 121.190 119.300 0.280 0.000 3.289 302 C HA 0.868 5.328 4.460 -0.000 0.000 0.354 302 C C -1.882 173.243 174.990 0.226 0.000 1.201 302 C CA -0.817 58.170 59.018 -0.051 0.000 1.199 302 C CB 0.336 28.000 27.740 -0.128 0.000 1.511 302 C HN 1.630 nan 8.230 nan 0.000 0.506 303 F N 1.230 121.132 119.950 -0.080 0.000 2.807 303 F HA 0.893 5.420 4.527 -0.000 0.000 0.316 303 F C -0.083 175.675 175.800 -0.070 0.000 1.162 303 F CA 0.305 58.309 58.000 0.007 0.000 0.910 303 F CB 0.663 39.758 39.000 0.158 0.000 1.314 303 F HN 2.538 nan 8.300 nan 0.000 0.454 304 G N 0.231 109.245 108.800 0.356 0.000 2.730 304 G HA2 0.164 4.124 3.960 -0.000 0.000 0.686 304 G HA3 0.164 4.124 3.960 -0.000 0.000 0.686 304 G C -0.022 174.893 174.900 0.025 0.000 1.343 304 G CA -0.047 45.160 45.100 0.178 0.000 0.826 304 G HN 1.869 nan 8.290 nan 0.000 0.582 305 V N -0.517 119.410 119.914 0.021 0.000 2.221 305 V HA -0.058 4.062 4.120 -0.000 0.000 0.242 305 V C 2.487 178.559 176.094 -0.037 0.000 1.041 305 V CA 2.728 65.019 62.300 -0.016 0.000 0.995 305 V CB -1.396 30.423 31.823 -0.007 0.000 0.635 305 V HN 0.905 nan 8.190 nan 0.000 0.448 306 E N 2.048 122.249 120.200 0.002 0.000 2.110 306 E HA -0.300 4.050 4.350 -0.000 0.000 0.225 306 E C 1.732 178.331 176.600 -0.001 0.000 1.063 306 E CA 2.346 58.765 56.400 0.031 0.000 0.906 306 E CB -0.828 28.892 29.700 0.034 0.000 0.795 306 E HN 0.861 nan 8.360 nan 0.000 0.479 307 D N -0.559 119.771 120.400 -0.116 0.000 2.269 307 D HA -0.069 4.571 4.640 -0.000 0.000 0.208 307 D C 1.603 177.809 176.300 -0.156 0.000 0.963 307 D CA 1.228 55.107 54.000 -0.202 0.000 0.864 307 D CB -0.596 39.663 40.800 -0.902 0.000 0.936 307 D HN 0.163 nan 8.370 nan 0.000 0.505 308 T N 0.720 115.191 114.554 -0.138 0.000 2.809 308 T HA 0.031 4.381 4.350 -0.000 0.000 0.260 308 T C 2.078 176.761 174.700 -0.029 0.000 1.039 308 T CA 0.405 62.453 62.100 -0.087 0.000 1.141 308 T CB -0.256 68.564 68.868 -0.081 0.000 0.869 308 T HN 0.063 nan 8.240 nan 0.000 0.437 309 L N 0.995 122.214 121.223 -0.007 0.000 2.017 309 L HA -0.079 4.261 4.340 -0.000 0.000 0.208 309 L C 2.568 179.476 176.870 0.063 0.000 1.073 309 L CA 1.228 56.080 54.840 0.019 0.000 0.745 309 L CB -0.534 41.513 42.059 -0.020 0.000 0.894 309 L HN 0.094 nan 8.230 nan 0.000 0.432 310 K N 0.609 121.069 120.400 0.099 0.000 2.020 310 K HA -0.185 4.135 4.320 -0.000 0.000 0.212 310 K C 2.038 178.737 176.600 0.165 0.000 1.050 310 K CA 1.993 58.372 56.287 0.152 0.000 0.929 310 K CB -0.620 32.006 32.500 0.210 0.000 0.714 310 K HN 0.248 nan 8.250 nan 0.000 0.443 311 A N 0.169 123.107 122.820 0.195 0.000 1.969 311 A HA -0.052 4.268 4.320 -0.000 0.000 0.218 311 A C 2.091 179.717 177.584 0.069 0.000 1.169 311 A CA 1.364 53.507 52.037 0.177 0.000 0.635 311 A CB -0.595 18.547 19.000 0.237 0.000 0.810 311 A HN 0.343 nan 8.150 nan 0.000 0.445 312 L N -0.132 121.092 121.223 0.003 0.000 2.005 312 L HA -0.091 4.249 4.340 -0.000 0.000 0.207 312 L C 2.243 179.109 176.870 -0.007 0.000 1.072 312 L CA 2.134 56.898 54.840 -0.127 0.000 0.744 312 L CB -0.833 41.040 42.059 -0.309 0.000 0.895 312 L HN 0.369 nan 8.230 nan 0.000 0.433 313 E N 0.011 120.267 120.200 0.092 0.000 2.097 313 E HA -0.211 4.139 4.350 -0.000 0.000 0.196 313 E C 1.681 178.422 176.600 0.235 0.000 1.000 313 E CA 1.686 58.239 56.400 0.254 0.000 0.804 313 E CB -0.256 29.570 29.700 0.209 0.000 0.740 313 E HN 0.646 nan 8.360 nan 0.000 0.454 314 M N -0.859 118.844 119.600 0.173 0.000 2.165 314 M HA 0.230 4.710 4.480 -0.000 0.000 0.186 314 M C 1.593 178.007 176.300 0.189 0.000 0.956 314 M CA 0.738 56.137 55.300 0.164 0.000 1.612 314 M CB -1.119 31.563 32.600 0.138 0.000 0.986 314 M HN -0.136 nan 8.290 nan 0.000 0.783 315 G N -0.153 108.774 108.800 0.213 0.000 2.268 315 G HA2 0.340 4.300 3.960 -0.000 0.000 0.330 315 G HA3 0.340 4.300 3.960 -0.000 0.000 0.330 315 G C -0.581 174.425 174.900 0.175 0.000 1.413 315 G CA -0.035 45.212 45.100 0.245 0.000 1.094 315 G HN 0.944 nan 8.290 nan 0.000 0.581 316 A N -0.300 122.612 122.820 0.154 0.000 2.412 316 A HA 0.532 4.852 4.320 -0.000 0.000 0.334 316 A C 0.113 177.678 177.584 -0.031 0.000 1.419 316 A CA -0.373 51.719 52.037 0.093 0.000 0.930 316 A CB 0.254 19.328 19.000 0.124 0.000 1.149 316 A HN 1.629 nan 8.150 nan 0.000 0.515 317 V N 1.534 121.422 119.914 -0.043 0.000 2.455 317 V HA 0.263 4.383 4.120 -0.000 0.000 0.273 317 V C 1.079 177.155 176.094 -0.030 0.000 1.045 317 V CA -0.010 62.242 62.300 -0.081 0.000 0.976 317 V CB 0.872 32.656 31.823 -0.066 0.000 0.993 317 V HN 0.979 nan 8.190 nan 0.000 0.475 318 E N 3.657 123.838 120.200 -0.031 0.000 2.021 318 E HA -0.129 4.221 4.350 -0.000 0.000 0.200 318 E C 0.085 176.672 176.600 -0.022 0.000 1.015 318 E CA 1.906 58.300 56.400 -0.011 0.000 0.824 318 E CB 0.083 29.778 29.700 -0.009 0.000 0.762 318 E HN 0.843 nan 8.360 nan 0.000 0.454 319 I N 1.036 121.578 120.570 -0.047 0.000 2.498 319 I HA 0.194 4.364 4.170 -0.000 0.000 0.290 319 I C -0.922 175.113 176.117 -0.137 0.000 1.032 319 I CA -0.925 60.319 61.300 -0.093 0.000 1.073 319 I CB 1.985 39.917 38.000 -0.112 0.000 1.251 319 I HN 0.051 nan 8.210 nan 0.000 0.426 320 L N 7.679 128.786 121.223 -0.192 0.000 2.276 320 L HA 0.569 4.909 4.340 -0.000 0.000 0.286 320 L C -0.735 175.940 176.870 -0.326 0.000 1.061 320 L CA 0.105 54.788 54.840 -0.263 0.000 0.807 320 L CB 0.672 42.534 42.059 -0.328 0.000 1.177 320 L HN 0.420 nan 8.230 nan 0.000 0.429 321 I N 5.965 126.342 120.570 -0.322 0.000 2.389 321 I HA 0.500 4.670 4.170 -0.000 0.000 0.288 321 I C -0.977 175.006 176.117 -0.223 0.000 0.999 321 I CA -0.671 60.390 61.300 -0.398 0.000 1.129 321 I CB 1.725 39.327 38.000 -0.664 0.000 1.288 321 I HN 0.281 nan 8.210 nan 0.000 0.444 322 V N 5.870 125.631 119.914 -0.255 0.000 2.760 322 V HA 0.276 4.396 4.120 -0.000 0.000 0.309 322 V C -0.623 175.462 176.094 -0.015 0.000 1.077 322 V CA -0.962 61.283 62.300 -0.091 0.000 0.910 322 V CB 1.971 33.636 31.823 -0.264 0.000 1.008 322 V HN 0.565 nan 8.190 nan 0.000 0.424 323 Y N 3.119 123.434 120.300 0.024 0.000 2.497 323 Y HA 0.081 4.631 4.550 -0.000 0.000 0.334 323 Y C 1.766 177.604 175.900 -0.104 0.000 1.199 323 Y CA 0.314 58.419 58.100 0.008 0.000 1.425 323 Y CB 1.072 39.593 38.460 0.103 0.000 1.291 323 Y HN 0.969 nan 8.280 nan 0.000 0.562 324 E N 2.432 122.435 120.200 -0.328 0.000 2.265 324 E HA -0.178 4.172 4.350 -0.000 0.000 0.196 324 E C -0.505 175.827 176.600 -0.447 0.000 0.996 324 E CA 0.819 56.947 56.400 -0.452 0.000 0.832 324 E CB -0.031 29.574 29.700 -0.159 0.000 0.756 324 E HN 0.585 nan 8.360 nan 0.000 0.491 325 N N 0.560 118.672 118.700 -0.980 0.000 2.741 325 N HA 0.551 5.291 4.740 -0.000 0.000 0.310 325 N C -0.587 174.661 175.510 -0.436 0.000 1.295 325 N CA -0.655 52.039 53.050 -0.594 0.000 0.893 325 N CB 1.911 40.014 38.487 -0.640 0.000 1.247 325 N HN 0.151 nan 8.380 nan 0.000 0.596 326 L N 0.837 122.007 121.223 -0.088 0.000 4.229 326 L HA -0.021 4.319 4.340 -0.000 0.000 0.216 326 L C -1.301 175.622 176.870 0.089 0.000 1.065 326 L CA -0.305 54.584 54.840 0.082 0.000 1.416 326 L CB 0.232 42.337 42.059 0.078 0.000 1.749 326 L HN 0.353 nan 8.230 nan 0.000 0.731 327 D N 3.386 123.848 120.400 0.102 0.000 2.836 327 D HA 0.191 4.830 4.640 -0.000 0.000 0.221 327 D C -0.191 176.160 176.300 0.086 0.000 1.062 327 D CA 1.091 55.143 54.000 0.087 0.000 1.264 327 D CB -0.314 40.540 40.800 0.089 0.000 1.161 327 D HN 0.327 nan 8.370 nan 0.000 0.451 328 I N 1.426 122.045 120.570 0.082 0.000 2.500 328 I HA 0.164 4.334 4.170 -0.000 0.000 0.286 328 I C -0.449 175.695 176.117 0.045 0.000 1.063 328 I CA -0.736 60.613 61.300 0.081 0.000 1.062 328 I CB 1.660 39.716 38.000 0.094 0.000 1.223 328 I HN -0.167 nan 8.210 nan 0.000 0.435 329 M N 6.583 126.190 119.600 0.011 0.000 2.264 329 M HA 0.438 4.918 4.480 -0.000 0.000 0.352 329 M C -0.414 175.750 176.300 -0.227 0.000 1.173 329 M CA -0.144 55.056 55.300 -0.166 0.000 1.075 329 M CB 1.206 33.640 32.600 -0.276 0.000 1.621 329 M HN 0.409 nan 8.290 nan 0.000 0.457 330 R N 3.609 123.920 120.500 -0.316 0.000 2.320 330 R HA 0.452 4.792 4.340 -0.000 0.000 0.319 330 R C -1.758 174.353 176.300 -0.314 0.000 0.969 330 R CA -0.326 55.664 56.100 -0.184 0.000 0.857 330 R CB 0.549 30.804 30.300 -0.076 0.000 1.160 330 R HN 0.681 nan 8.270 nan 0.000 0.491 331 Y N 2.108 122.377 120.300 -0.051 0.000 2.618 331 Y HA 0.635 5.185 4.550 -0.000 0.000 0.326 331 Y C 0.403 176.252 175.900 -0.086 0.000 1.168 331 Y CA -1.206 56.869 58.100 -0.042 0.000 1.269 331 Y CB 1.387 39.835 38.460 -0.020 0.000 1.388 331 Y HN 0.167 nan 8.280 nan 0.000 0.528 332 V N 1.375 121.382 119.914 0.154 0.000 5.767 332 V HA 0.031 4.151 4.120 -0.000 0.000 0.590 332 V C -0.777 175.368 176.094 0.085 0.000 1.738 332 V CA -0.437 61.901 62.300 0.064 0.000 3.142 332 V CB -0.933 30.881 31.823 -0.014 0.000 0.117 332 V HN 0.706 nan 8.190 nan 0.000 0.528 344 L N 5.138 126.139 121.223 -0.370 0.000 2.331 344 L HA 0.583 4.923 4.340 -0.000 0.000 0.268 344 L C -1.337 175.290 176.870 -0.405 0.000 1.015 344 L CA -0.937 53.693 54.840 -0.350 0.000 0.807 344 L CB 1.605 43.625 42.059 -0.065 0.000 1.293 344 L HN 0.426 nan 8.230 nan 0.000 0.451 345 Y N 1.940 122.271 120.300 0.051 0.000 2.541 345 Y HA 0.421 4.971 4.550 -0.000 0.000 0.350 345 Y C -0.576 175.368 175.900 0.072 0.000 1.075 345 Y CA -0.936 57.180 58.100 0.028 0.000 1.302 345 Y CB 0.777 39.231 38.460 -0.009 0.000 1.094 345 Y HN 0.229 nan 8.280 nan 0.000 0.579 346 L N -0.279 121.102 121.223 0.264 0.000 2.362 346 L HA 0.955 5.295 4.340 -0.000 0.000 0.271 346 L C 0.473 177.449 176.870 0.175 0.000 1.002 346 L CA -1.114 53.847 54.840 0.202 0.000 0.818 346 L CB 1.874 44.037 42.059 0.173 0.000 1.298 346 L HN 0.376 nan 8.230 nan 0.000 0.420 347 T N -1.729 112.902 114.554 0.128 0.000 2.652 347 T HA 0.291 4.641 4.350 -0.000 0.000 0.319 347 T C -1.775 172.989 174.700 0.107 0.000 1.029 347 T CA -1.181 60.982 62.100 0.105 0.000 0.990 347 T CB 0.059 68.976 68.868 0.082 0.000 1.098 347 T HN 0.712 nan 8.240 nan 0.000 0.520 348 P HA 0.082 nan 4.420 nan 0.000 0.271 348 P C 0.614 177.952 177.300 0.064 0.000 1.535 348 P CA 0.233 63.382 63.100 0.082 0.000 0.820 348 P CB -0.712 31.029 31.700 0.067 0.000 1.606 349 E N 0.374 120.613 120.200 0.065 0.000 2.442 349 E HA -0.151 4.199 4.350 -0.000 0.000 0.195 349 E C 1.649 178.271 176.600 0.036 0.000 1.030 349 E CA -0.032 56.394 56.400 0.044 0.000 0.869 349 E CB -0.535 29.192 29.700 0.045 0.000 0.857 349 E HN 0.337 nan 8.360 nan 0.000 0.505 350 Q N 1.669 121.504 119.800 0.057 0.000 2.595 350 Q HA -0.201 4.139 4.340 -0.000 0.000 0.219 350 Q C 0.125 176.120 176.000 -0.008 0.000 0.984 350 Q CA 1.283 57.109 55.803 0.038 0.000 0.910 350 Q CB -0.557 28.260 28.738 0.131 0.000 0.956 350 Q HN 0.478 nan 8.270 nan 0.000 0.533 351 E N 0.490 120.689 120.200 -0.001 0.000 2.338 351 E HA 0.188 4.538 4.350 -0.000 0.000 0.231 351 E C -0.539 176.045 176.600 -0.027 0.000 1.231 351 E CA -0.222 56.169 56.400 -0.015 0.000 1.490 351 E CB 0.477 30.177 29.700 0.000 0.000 1.360 351 E HN 0.117 nan 8.360 nan 0.000 0.435 352 K N 0.086 120.460 120.400 -0.042 0.000 1.995 352 K HA 0.195 4.515 4.320 -0.000 0.000 0.244 352 K C -0.815 175.745 176.600 -0.067 0.000 1.045 352 K CA -0.718 55.543 56.287 -0.043 0.000 0.905 352 K CB 0.563 33.045 32.500 -0.029 0.000 1.543 352 K HN -0.210 nan 8.250 nan 0.000 0.609 353 D N 1.490 121.857 120.400 -0.055 0.000 2.911 353 D HA -0.012 4.628 4.640 -0.000 0.000 0.233 353 D C -0.584 175.667 176.300 -0.082 0.000 1.134 353 D CA 0.517 54.480 54.000 -0.062 0.000 1.011 353 D CB -0.324 40.454 40.800 -0.037 0.000 1.174 353 D HN 0.136 nan 8.370 nan 0.000 0.440 354 K N 0.812 121.137 120.400 -0.124 0.000 2.021 354 K HA 0.027 4.347 4.320 -0.000 0.000 0.238 354 K C -0.123 176.386 176.600 -0.153 0.000 1.149 354 K CA -0.092 56.103 56.287 -0.152 0.000 1.105 354 K CB -0.120 32.246 32.500 -0.224 0.000 1.246 354 K HN -0.109 nan 8.250 nan 0.000 0.307 355 S N 5.324 120.977 115.700 -0.078 0.000 3.679 355 S HA -0.059 4.411 4.470 -0.000 0.000 0.178 355 S C -0.443 174.202 174.600 0.075 0.000 0.971 355 S CA 0.196 58.386 58.200 -0.016 0.000 1.090 355 S CB -0.929 62.278 63.200 0.013 0.000 1.529 355 S HN 0.645 nan 8.310 nan 0.000 0.480 356 H N 0.445 119.548 119.070 0.055 0.000 2.796 356 H HA -0.243 4.313 4.556 -0.000 0.000 0.308 356 H C 0.388 175.889 175.328 0.287 0.000 0.975 356 H CA 1.283 57.432 56.048 0.168 0.000 1.152 356 H CB -0.522 29.399 29.762 0.266 0.000 1.023 356 H HN 0.636 nan 8.280 nan 0.000 0.764 357 F N -0.356 119.701 119.950 0.179 0.000 2.646 357 F HA 0.329 4.856 4.527 -0.000 0.000 0.363 357 F C 0.519 176.343 175.800 0.040 0.000 1.143 357 F CA 0.109 58.154 58.000 0.075 0.000 1.356 357 F CB 0.238 39.282 39.000 0.073 0.000 1.055 357 F HN 0.356 nan 8.300 nan 0.000 0.606 371 S N -0.745 114.981 115.700 0.043 0.000 2.733 371 S HA 0.261 4.731 4.470 -0.000 0.000 0.247 371 S C 0.853 175.324 174.600 -0.214 0.000 1.043 371 S CA -0.357 57.800 58.200 -0.072 0.000 1.066 371 S CB -0.356 62.889 63.200 0.074 0.000 1.045 371 S HN 0.292 nan 8.310 nan 0.000 0.586 372 M N 2.688 122.254 119.600 -0.057 0.000 2.146 372 M HA -0.011 4.469 4.480 -0.000 0.000 0.401 372 M C -2.693 173.581 176.300 -0.044 0.000 1.144 372 M CA 0.191 55.493 55.300 0.003 0.000 0.764 372 M CB 0.112 32.791 32.600 0.131 0.000 1.819 372 M HN 0.025 nan 8.290 nan 0.000 0.513 373 P HA 0.039 nan 4.420 nan 0.000 0.275 373 P C 0.474 177.823 177.300 0.083 0.000 1.228 373 P CA -0.329 62.789 63.100 0.029 0.000 0.786 373 P CB 0.665 32.412 31.700 0.080 0.000 0.927 374 L N 2.115 123.373 121.223 0.058 0.000 2.042 374 L HA -0.186 4.154 4.340 -0.000 0.000 0.210 374 L C 1.866 178.838 176.870 0.170 0.000 1.076 374 L CA 1.789 56.648 54.840 0.033 0.000 0.749 374 L CB -0.446 41.621 42.059 0.014 0.000 0.893 374 L HN 0.388 nan 8.230 nan 0.000 0.432 375 L N 0.103 121.498 121.223 0.287 0.000 2.141 375 L HA -0.215 4.125 4.340 -0.000 0.000 0.209 375 L C 2.303 179.382 176.870 0.349 0.000 1.094 375 L CA 1.747 56.801 54.840 0.357 0.000 0.763 375 L CB -0.581 41.555 42.059 0.127 0.000 0.908 375 L HN 0.271 nan 8.230 nan 0.000 0.437 376 E N -1.763 118.634 120.200 0.329 0.000 2.153 376 E HA -0.291 4.059 4.350 -0.000 0.000 0.194 376 E C 1.927 178.687 176.600 0.267 0.000 0.988 376 E CA 1.442 58.035 56.400 0.321 0.000 0.811 376 E CB -0.334 29.503 29.700 0.227 0.000 0.746 376 E HN 0.621 nan 8.360 nan 0.000 0.466 377 W N -0.168 121.169 121.300 0.062 0.000 2.408 377 W HA -0.050 4.610 4.660 -0.000 0.000 0.311 377 W C 1.623 178.191 176.519 0.082 0.000 1.190 377 W CA 1.367 58.712 57.345 -0.001 0.000 1.321 377 W CB -0.585 28.781 29.460 -0.158 0.000 1.143 377 W HN 0.041 nan 8.180 nan 0.000 0.501 378 F N 0.630 120.801 119.950 0.368 0.000 2.147 378 F HA -0.344 4.183 4.527 -0.000 0.000 0.301 378 F C 2.507 178.446 175.800 0.231 0.000 1.084 378 F CA 1.717 59.874 58.000 0.262 0.000 1.268 378 F CB -1.023 38.068 39.000 0.151 0.000 1.009 378 F HN -0.005 nan 8.300 nan 0.000 0.486 379 A N 0.528 123.578 122.820 0.383 0.000 1.855 379 A HA -0.188 4.132 4.320 -0.000 0.000 0.215 379 A C 1.945 179.715 177.584 0.310 0.000 1.191 379 A CA 1.779 54.064 52.037 0.414 0.000 0.613 379 A CB -0.765 18.442 19.000 0.344 0.000 0.829 379 A HN 0.372 nan 8.150 nan 0.000 0.442 380 N N 0.918 119.661 118.700 0.071 0.000 2.364 380 N HA -0.129 4.610 4.740 -0.000 0.000 0.183 380 N C 0.122 175.498 175.510 -0.223 0.000 1.022 380 N CA 1.531 54.530 53.050 -0.086 0.000 0.883 380 N CB -0.404 37.996 38.487 -0.145 0.000 0.965 380 N HN 0.854 nan 8.380 nan 0.000 0.438 381 N N -1.172 117.364 118.700 -0.273 0.000 2.547 381 N HA 0.012 4.752 4.740 -0.000 0.000 0.285 381 N C 0.146 175.569 175.510 -0.146 0.000 1.600 381 N CA -0.646 52.192 53.050 -0.353 0.000 0.872 381 N CB -0.717 37.413 38.487 -0.595 0.000 1.412 381 N HN 0.246 nan 8.380 nan 0.000 0.489 382 Y N -1.049 119.297 120.300 0.076 0.000 2.510 382 Y HA 0.468 5.018 4.550 -0.000 0.000 0.273 382 Y C 1.472 177.480 175.900 0.181 0.000 1.119 382 Y CA -0.187 58.105 58.100 0.319 0.000 1.286 382 Y CB 0.142 38.746 38.460 0.241 0.000 1.061 382 Y HN -0.150 nan 8.280 nan 0.000 0.542 383 K N 1.155 121.106 120.400 -0.748 0.000 2.360 383 K HA -0.061 4.258 4.320 -0.000 0.000 0.201 383 K C 0.082 176.578 176.600 -0.174 0.000 1.046 383 K CA 0.867 56.871 56.287 -0.472 0.000 0.940 383 K CB -0.091 32.114 32.500 -0.492 0.000 0.748 383 K HN 0.347 nan 8.250 nan 0.000 0.465 384 K N -0.119 120.160 120.400 -0.201 0.000 2.724 384 K HA 0.187 4.507 4.320 -0.000 0.000 0.198 384 K C -0.166 176.225 176.600 -0.348 0.000 1.099 384 K CA -0.181 55.965 56.287 -0.236 0.000 1.025 384 K CB 0.249 32.560 32.500 -0.316 0.000 1.509 384 K HN -0.060 nan 8.250 nan 0.000 0.564 385 F N -1.137 118.850 119.950 0.061 0.000 2.656 385 F HA 0.138 4.665 4.527 -0.000 0.000 0.384 385 F C 1.228 177.080 175.800 0.086 0.000 0.822 385 F CA 0.305 58.364 58.000 0.099 0.000 0.994 385 F CB 1.196 40.285 39.000 0.149 0.000 1.019 385 F HN 0.385 nan 8.300 nan 0.000 0.611 386 G N 0.115 109.079 108.800 0.273 0.000 3.732 386 G HA2 0.475 4.435 3.960 -0.000 0.000 0.220 386 G HA3 0.475 4.435 3.960 -0.000 0.000 0.220 386 G C 0.330 175.319 174.900 0.148 0.000 0.903 386 G CA 0.311 45.514 45.100 0.173 0.000 0.896 386 G HN 1.110 nan 8.290 nan 0.000 0.685 387 A N -0.358 122.585 122.820 0.205 0.000 6.474 387 A HA 0.449 4.769 4.320 -0.000 0.000 0.222 387 A C 1.157 178.862 177.584 0.201 0.000 2.357 387 A CA 1.276 53.453 52.037 0.233 0.000 0.689 387 A CB -2.084 16.999 19.000 0.138 0.000 0.859 387 A HN 2.829 nan 8.150 nan 0.000 0.354 388 T N -3.670 110.980 114.554 0.161 0.000 1.137 388 T HA 0.171 4.521 4.350 -0.000 0.000 0.704 388 T C -0.479 174.098 174.700 -0.204 0.000 0.977 388 T CA 1.044 63.133 62.100 -0.018 0.000 3.728 388 T CB -1.531 67.313 68.868 -0.039 0.000 2.113 388 T HN 2.460 nan 8.240 nan 0.000 0.377 389 L N 1.696 122.642 121.223 -0.462 0.000 2.329 389 L HA 0.748 5.088 4.340 -0.000 0.000 0.279 389 L C -0.517 176.095 176.870 -0.430 0.000 1.014 389 L CA -0.482 53.994 54.840 -0.606 0.000 0.814 389 L CB 1.666 43.050 42.059 -1.126 0.000 1.257 389 L HN 0.645 nan 8.230 nan 0.000 0.424 390 E N 5.715 125.684 120.200 -0.386 0.000 2.325 390 E HA 0.297 4.647 4.350 -0.000 0.000 0.248 390 E C -1.149 175.235 176.600 -0.360 0.000 0.912 390 E CA -0.523 55.676 56.400 -0.336 0.000 0.782 390 E CB 1.703 31.215 29.700 -0.314 0.000 1.264 390 E HN 0.443 nan 8.360 nan 0.000 0.417 391 I N 2.959 123.319 120.570 -0.350 0.000 2.441 391 I HA 0.102 4.272 4.170 -0.000 0.000 0.287 391 I C 0.519 176.482 176.117 -0.257 0.000 1.049 391 I CA -0.428 60.653 61.300 -0.365 0.000 1.381 391 I CB 0.845 38.555 38.000 -0.483 0.000 1.409 391 I HN 0.174 nan 8.210 nan 0.000 0.523 392 V N 1.871 121.668 119.914 -0.194 0.000 3.155 392 V HA 0.949 5.069 4.120 -0.000 0.000 0.313 392 V C -0.040 176.091 176.094 0.062 0.000 1.162 392 V CA -0.617 61.609 62.300 -0.123 0.000 1.048 392 V CB 1.600 33.271 31.823 -0.253 0.000 1.092 392 V HN 0.795 nan 8.190 nan 0.000 0.447 393 T N -1.940 112.679 114.554 0.110 0.000 2.807 393 T HA 0.542 4.892 4.350 -0.000 0.000 0.277 393 T C -0.190 174.638 174.700 0.214 0.000 1.006 393 T CA 0.252 62.509 62.100 0.261 0.000 1.006 393 T CB 1.699 70.713 68.868 0.244 0.000 1.274 393 T HN 0.971 nan 8.240 nan 0.000 0.569 394 D N -1.095 119.443 120.400 0.229 0.000 2.427 394 D HA 0.152 4.792 4.640 -0.000 0.000 0.224 394 D C 0.494 176.849 176.300 0.093 0.000 1.157 394 D CA -0.507 53.541 54.000 0.081 0.000 0.828 394 D CB 0.055 40.839 40.800 -0.028 0.000 0.974 394 D HN 0.225 nan 8.370 nan 0.000 0.498 395 K N 0.653 121.137 120.400 0.141 0.000 2.790 395 K HA 0.172 4.492 4.320 -0.000 0.000 0.229 395 K C 0.032 176.624 176.600 -0.014 0.000 1.040 395 K CA -0.032 56.299 56.287 0.073 0.000 1.211 395 K CB -0.504 32.086 32.500 0.149 0.000 1.002 395 K HN 0.424 nan 8.250 nan 0.000 0.479 396 S N -2.727 112.988 115.700 0.026 0.000 2.643 396 S HA 0.188 4.658 4.470 -0.000 0.000 0.270 396 S C 0.863 175.486 174.600 0.039 0.000 1.166 396 S CA -0.883 57.325 58.200 0.012 0.000 0.815 396 S CB 1.702 64.930 63.200 0.047 0.000 1.139 396 S HN 0.089 nan 8.310 nan 0.000 0.472 397 Q N 0.423 120.250 119.800 0.046 0.000 2.046 397 Q HA -0.126 4.214 4.340 -0.000 0.000 0.200 397 Q C 1.380 177.472 176.000 0.154 0.000 0.975 397 Q CA 2.137 57.982 55.803 0.070 0.000 0.836 397 Q CB -0.336 28.436 28.738 0.058 0.000 0.896 397 Q HN 0.794 nan 8.270 nan 0.000 0.428 398 E N -0.243 120.066 120.200 0.182 0.000 2.049 398 E HA -0.172 4.178 4.350 -0.000 0.000 0.198 398 E C 1.796 178.517 176.600 0.202 0.000 1.007 398 E CA 1.541 58.106 56.400 0.274 0.000 0.809 398 E CB -0.528 29.239 29.700 0.111 0.000 0.749 398 E HN 0.575 nan 8.360 nan 0.000 0.450 399 G N -0.520 108.333 108.800 0.089 0.000 2.430 399 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.216 399 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.216 399 G C 1.662 176.614 174.900 0.086 0.000 1.146 399 G CA 0.717 45.858 45.100 0.068 0.000 0.793 399 G HN 0.294 nan 8.290 nan 0.000 0.537 400 S N -0.163 115.579 115.700 0.070 0.000 2.368 400 S HA -0.101 4.369 4.470 -0.000 0.000 0.224 400 S C 2.372 177.003 174.600 0.052 0.000 1.029 400 S CA 1.562 59.771 58.200 0.014 0.000 0.988 400 S CB -0.190 63.017 63.200 0.012 0.000 0.838 400 S HN 0.505 nan 8.310 nan 0.000 0.462 401 Q N -0.869 119.035 119.800 0.172 0.000 2.172 401 Q HA 0.017 4.357 4.340 -0.000 0.000 0.200 401 Q C 1.738 177.977 176.000 0.398 0.000 0.964 401 Q CA 1.162 57.090 55.803 0.209 0.000 0.855 401 Q CB -0.216 28.648 28.738 0.210 0.000 0.918 401 Q HN 0.715 nan 8.270 nan 0.000 0.444 402 F N -0.135 120.023 119.950 0.347 0.000 2.269 402 F HA -0.193 4.334 4.527 -0.000 0.000 0.301 402 F C 1.568 177.431 175.800 0.106 0.000 1.082 402 F CA 0.778 58.952 58.000 0.290 0.000 1.360 402 F CB 0.296 39.270 39.000 -0.043 0.000 1.041 402 F HN -0.163 nan 8.300 nan 0.000 0.512 403 V N 0.036 119.930 119.914 -0.034 0.000 2.484 403 V HA -0.132 3.988 4.120 -0.000 0.000 0.236 403 V C 2.288 178.251 176.094 -0.218 0.000 1.062 403 V CA 1.504 63.647 62.300 -0.262 0.000 1.081 403 V CB -0.383 31.124 31.823 -0.527 0.000 0.751 403 V HN 0.143 nan 8.190 nan 0.000 0.484 404 K N 0.291 120.589 120.400 -0.169 0.000 2.103 404 K HA -0.160 4.160 4.320 -0.000 0.000 0.207 404 K C 1.785 178.234 176.600 -0.251 0.000 1.048 404 K CA 1.787 57.975 56.287 -0.165 0.000 0.930 404 K CB -0.385 32.041 32.500 -0.123 0.000 0.716 404 K HN 0.513 nan 8.250 nan 0.000 0.444 405 G N -1.151 107.454 108.800 -0.325 0.000 2.887 405 G HA2 0.050 4.010 3.960 -0.000 0.000 0.211 405 G HA3 0.050 4.010 3.960 -0.000 0.000 0.211 405 G C 0.476 174.629 174.900 -1.245 0.000 1.152 405 G CA -0.109 44.549 45.100 -0.737 0.000 0.769 405 G HN 0.251 nan 8.290 nan 0.000 0.541 406 F N -0.400 119.321 119.950 -0.382 0.000 2.802 406 F HA 0.361 4.888 4.527 -0.000 0.000 0.346 406 F C 1.411 176.950 175.800 -0.435 0.000 1.229 406 F CA -0.452 57.207 58.000 -0.568 0.000 1.142 406 F CB 0.841 39.370 39.000 -0.785 0.000 1.146 406 F HN 0.095 nan 8.300 nan 0.000 0.510 407 G N 0.425 109.099 108.800 -0.210 0.000 2.233 407 G HA2 -0.148 3.812 3.960 -0.000 0.000 0.270 407 G HA3 -0.148 3.812 3.960 -0.000 0.000 0.270 407 G C 1.298 176.070 174.900 -0.212 0.000 1.011 407 G CA 0.476 45.492 45.100 -0.140 0.000 0.762 407 G HN 1.330 nan 8.290 nan 0.000 0.511 408 G N -1.248 107.251 108.800 -0.501 0.000 2.361 408 G HA2 -0.049 3.911 3.960 -0.000 0.000 0.294 408 G HA3 -0.049 3.911 3.960 -0.000 0.000 0.294 408 G C 0.296 175.101 174.900 -0.158 0.000 1.004 408 G CA 1.089 45.892 45.100 -0.495 0.000 0.870 408 G HN 2.064 nan 8.290 nan 0.000 0.510 409 I N -0.661 119.710 120.570 -0.332 0.000 2.611 409 I HA 0.668 4.838 4.170 -0.000 0.000 0.287 409 I C 0.165 176.285 176.117 0.005 0.000 1.184 409 I CA 0.326 61.612 61.300 -0.023 0.000 1.054 409 I CB 1.060 39.050 38.000 -0.017 0.000 1.257 409 I HN 0.454 nan 8.210 nan 0.000 0.435 410 G N 3.768 112.634 108.800 0.111 0.000 2.634 410 G HA2 0.830 4.790 3.960 -0.000 0.000 0.309 410 G HA3 0.830 4.790 3.960 -0.000 0.000 0.309 410 G C -1.203 173.736 174.900 0.065 0.000 1.299 410 G CA -0.394 44.811 45.100 0.174 0.000 0.798 410 G HN 0.916 nan 8.290 nan 0.000 0.490 411 G N -1.237 107.688 108.800 0.207 0.000 2.673 411 G HA2 0.519 4.479 3.960 -0.000 0.000 0.292 411 G HA3 0.519 4.479 3.960 -0.000 0.000 0.292 411 G C -1.496 173.557 174.900 0.255 0.000 1.450 411 G CA -0.688 44.472 45.100 0.099 0.000 0.837 411 G HN 0.616 nan 8.290 nan 0.000 0.505 412 I N 2.259 122.912 120.570 0.139 0.000 2.291 412 I HA 0.243 4.413 4.170 -0.000 0.000 0.290 412 I C 0.393 176.536 176.117 0.043 0.000 1.050 412 I CA -0.384 61.000 61.300 0.141 0.000 1.245 412 I CB 0.748 38.801 38.000 0.089 0.000 1.405 412 I HN 0.161 nan 8.210 nan 0.000 0.478 413 L N 5.992 127.233 121.223 0.030 0.000 2.475 413 L HA 0.359 4.698 4.340 -0.000 0.000 0.253 413 L C 1.263 178.073 176.870 -0.101 0.000 1.198 413 L CA -0.477 54.315 54.840 -0.081 0.000 0.814 413 L CB 0.350 42.342 42.059 -0.112 0.000 1.134 413 L HN 0.593 nan 8.230 nan 0.000 0.478 414 R N -0.143 120.223 120.500 -0.223 0.000 2.432 414 R HA 0.164 4.504 4.340 -0.000 0.000 0.260 414 R C -1.456 174.853 176.300 0.015 0.000 0.935 414 R CA -0.066 55.979 56.100 -0.091 0.000 1.080 414 R CB 0.493 30.778 30.300 -0.026 0.000 1.155 414 R HN 0.619 nan 8.270 nan 0.000 0.531 415 Y N -3.748 116.572 120.300 0.034 0.000 2.522 415 Y HA 0.378 4.928 4.550 -0.000 0.000 0.326 415 Y C -1.030 174.875 175.900 0.008 0.000 1.198 415 Y CA -1.704 56.406 58.100 0.017 0.000 1.112 415 Y CB 0.223 38.688 38.460 0.008 0.000 1.342 415 Y HN -0.337 nan 8.280 nan 0.000 0.460 416 R N 1.509 122.136 120.500 0.211 0.000 2.758 416 R HA 0.511 4.851 4.340 -0.000 0.000 0.263 416 R C -1.005 175.379 176.300 0.139 0.000 1.010 416 R CA 0.087 56.253 56.100 0.110 0.000 1.114 416 R CB 0.918 31.257 30.300 0.064 0.000 0.985 416 R HN 0.686 nan 8.270 nan 0.000 0.439 417 V N 1.961 121.862 119.914 -0.022 0.000 2.971 417 V HA 0.193 4.313 4.120 -0.000 0.000 0.309 417 V C -0.383 175.456 176.094 -0.425 0.000 1.130 417 V CA -0.907 61.272 62.300 -0.202 0.000 0.964 417 V CB 2.445 34.075 31.823 -0.322 0.000 1.029 417 V HN 0.650 nan 8.190 nan 0.000 0.427 418 D N 1.960 122.071 120.400 -0.482 0.000 2.256 418 D HA 0.509 5.149 4.640 -0.000 0.000 0.240 418 D C -1.494 174.441 176.300 -0.608 0.000 1.062 418 D CA -0.111 53.650 54.000 -0.399 0.000 0.832 418 D CB 1.359 42.046 40.800 -0.189 0.000 1.135 418 D HN 0.253 nan 8.370 nan 0.000 0.484 419 F N 1.886 121.787 119.950 -0.082 0.000 2.443 419 F HA 0.306 4.833 4.527 -0.000 0.000 0.335 419 F C 0.472 176.235 175.800 -0.062 0.000 1.104 419 F CA -0.723 57.227 58.000 -0.082 0.000 1.013 419 F CB 1.586 40.503 39.000 -0.138 0.000 1.136 419 F HN 0.154 nan 8.300 nan 0.000 0.470 420 Q N 1.854 121.708 119.800 0.091 0.000 2.274 420 Q HA 0.628 4.968 4.340 -0.000 0.000 0.268 420 Q C -0.315 175.715 176.000 0.049 0.000 1.015 420 Q CA -1.276 54.556 55.803 0.049 0.000 0.775 420 Q CB 2.056 30.801 28.738 0.012 0.000 1.256 420 Q HN 1.028 nan 8.270 nan 0.000 0.442 421 G N 2.917 111.742 108.800 0.042 0.000 3.344 421 G HA2 -0.040 3.920 3.960 -0.000 0.000 0.677 421 G HA3 -0.040 3.920 3.960 -0.000 0.000 0.677 421 G C -0.169 174.754 174.900 0.037 0.000 1.155 421 G CA 0.187 45.308 45.100 0.035 0.000 1.137 421 G HN 1.418 nan 8.290 nan 0.000 0.571 422 M N 0.000 119.619 119.600 0.031 0.000 2.572 422 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 422 M CA 0.000 55.318 55.300 0.030 0.000 0.988 422 M CB 0.000 32.619 32.600 0.032 0.000 1.302 422 M HN 0.000 nan 8.290 nan 0.000 0.411