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 2qjt_1_B DATA FIRST_RESID 1 DATA SEQUENCE MYDISVFIGR FQPFHKGHLH NIIIALQNSK KVIINIGSCF NTPNIKNPFS DATA SEQUENCE FEQRKQMIES DLQVAGIDLD TVVIEPLADY FYQEQKWQDE LRKNVYKHAK DATA SEQUENCE NNNSIAIVGH IKDSSSYYIR SFPEWDYIGV DNYKNFNATE FRQKFYNGII DATA SEQUENCE SKQYMCSNDP KLGTYNFLTK FMDTQVYQDL VAENNYVIEY KRLWLKAPFK DATA SEQUENCE PNFVTVDALV IVNDHILMVQ RKAHPGKDLW ALPGGFLECD ETIAQAIIRE DATA SEQUENCE LFEETNINLT HEQLAIAKRc EKVFDYPDRS VRGRTISHVG LFVFDQWPSL DATA SEQUENCE PEINAADDAK DVKWISLGSN IKNICDRMLE DHYQIITILL EEcG 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.216 176.300 -0.141 0.000 1.140 1 M CA 0.000 55.222 55.300 -0.130 0.000 0.988 1 M CB 0.000 32.462 32.600 -0.231 0.000 1.302 2 Y N 3.522 123.800 120.300 -0.036 0.000 2.379 2 Y HA 0.122 4.675 4.550 0.004 0.000 0.337 2 Y C 1.089 176.954 175.900 -0.058 0.000 1.238 2 Y CA 0.501 58.575 58.100 -0.043 0.000 1.405 2 Y CB 0.234 38.658 38.460 -0.060 0.000 1.310 2 Y HN 0.291 nan 8.280 nan 0.000 0.569 3 D N 0.869 121.336 120.400 0.111 0.000 2.149 3 D HA -0.008 4.634 4.640 0.004 0.000 0.201 3 D C 0.090 176.379 176.300 -0.018 0.000 0.972 3 D CA 1.587 55.605 54.000 0.029 0.000 0.835 3 D CB 0.345 41.158 40.800 0.021 0.000 0.966 3 D HN 0.186 nan 8.370 nan 0.000 0.476 4 I N 0.407 120.948 120.570 -0.048 0.000 2.619 4 I HA 0.141 4.313 4.170 0.004 0.000 0.292 4 I C -0.181 175.800 176.117 -0.228 0.000 1.100 4 I CA -0.636 60.571 61.300 -0.155 0.000 1.043 4 I CB 2.048 39.912 38.000 -0.226 0.000 1.239 4 I HN -0.202 nan 8.210 nan 0.000 0.420 5 S N 5.082 120.638 115.700 -0.241 0.000 2.578 5 S HA 0.846 5.319 4.470 0.004 0.000 0.301 5 S C -0.747 173.670 174.600 -0.305 0.000 1.091 5 S CA -0.642 57.378 58.200 -0.301 0.000 1.032 5 S CB 2.433 65.493 63.200 -0.233 0.000 1.064 5 S HN 0.275 nan 8.310 nan 0.000 0.508 6 V N 2.663 122.374 119.914 -0.338 0.000 2.487 6 V HA 0.628 4.751 4.120 0.004 0.000 0.298 6 V C -1.256 174.748 176.094 -0.149 0.000 1.028 6 V CA -0.564 61.538 62.300 -0.329 0.000 0.860 6 V CB 0.976 32.456 31.823 -0.572 0.000 0.991 6 V HN 0.882 nan 8.190 nan 0.000 0.427 7 F N 6.122 125.942 119.950 -0.217 0.000 2.547 7 F HA 0.813 5.343 4.527 0.004 0.000 0.316 7 F C -0.891 174.906 175.800 -0.005 0.000 1.121 7 F CA -0.825 57.109 58.000 -0.110 0.000 0.911 7 F CB 1.576 40.546 39.000 -0.051 0.000 1.179 7 F HN 0.342 nan 8.300 nan 0.000 0.443 8 I N 4.835 125.038 120.570 -0.611 0.000 2.498 8 I HA 0.828 5.000 4.170 0.004 0.000 0.290 8 I C -0.003 175.755 176.117 -0.599 0.000 1.032 8 I CA -0.293 60.806 61.300 -0.336 0.000 1.073 8 I CB 1.931 39.909 38.000 -0.038 0.000 1.251 8 I HN 0.735 nan 8.210 nan 0.000 0.426 9 G N 4.079 112.501 108.800 -0.629 0.000 2.608 9 G HA2 0.473 4.435 3.960 0.004 0.000 0.291 9 G HA3 0.473 4.435 3.960 0.004 0.000 0.291 9 G C -0.226 173.991 174.900 -1.139 0.000 1.425 9 G CA -0.641 43.719 45.100 -1.233 0.000 0.787 9 G HN 0.469 nan 8.290 nan 0.000 0.484 10 R N -0.983 118.986 120.500 -0.886 0.000 2.128 10 R HA 0.270 4.613 4.340 0.004 0.000 0.211 10 R C 0.095 176.232 176.300 -0.273 0.000 1.067 10 R CA 0.279 56.149 56.100 -0.383 0.000 1.010 10 R CB -0.113 30.105 30.300 -0.137 0.000 0.922 10 R HN 0.524 nan 8.270 nan 0.000 0.457 11 F N 1.304 121.190 119.950 -0.105 0.000 2.983 11 F HA -0.216 4.314 4.527 0.004 0.000 0.288 11 F C -0.274 175.544 175.800 0.031 0.000 0.980 11 F CA 0.058 57.959 58.000 -0.165 0.000 0.965 11 F CB -1.191 37.707 39.000 -0.169 0.000 0.967 11 F HN 0.126 nan 8.300 nan 0.000 0.800 12 Q N 0.835 120.759 119.800 0.207 0.000 2.815 12 Q HA 0.312 4.654 4.340 0.004 0.000 0.329 12 Q C -2.182 173.954 176.000 0.228 0.000 1.037 12 Q CA -1.153 54.796 55.803 0.243 0.000 1.002 12 Q CB 1.441 30.262 28.738 0.139 0.000 1.274 12 Q HN 0.215 nan 8.270 nan 0.000 0.452 13 P HA 0.291 nan 4.420 nan 0.000 0.314 13 P C -0.417 176.983 177.300 0.166 0.000 1.306 13 P CA -0.836 62.348 63.100 0.141 0.000 0.782 13 P CB 0.942 32.599 31.700 -0.072 0.000 1.337 14 F N 1.313 121.237 119.950 -0.044 0.000 2.529 14 F HA 0.263 4.792 4.527 0.004 0.000 0.365 14 F C 0.645 176.457 175.800 0.020 0.000 1.102 14 F CA 1.115 59.106 58.000 -0.014 0.000 1.271 14 F CB 0.081 38.938 39.000 -0.238 0.000 1.120 14 F HN 0.453 nan 8.300 nan 0.000 0.579 15 H N 1.863 120.711 119.070 -0.370 0.000 2.942 15 H HA 0.392 4.951 4.556 0.004 0.000 0.316 15 H C 0.342 175.211 175.328 -0.764 0.000 1.323 15 H CA -1.159 54.597 56.048 -0.488 0.000 1.144 15 H CB 0.645 30.174 29.762 -0.388 0.000 1.866 15 H HN 0.376 nan 8.280 nan 0.000 0.545 16 K N -0.041 120.084 120.400 -0.457 0.000 2.160 16 K HA -0.060 4.263 4.320 0.004 0.000 0.206 16 K C 2.008 178.253 176.600 -0.592 0.000 1.047 16 K CA 1.947 57.943 56.287 -0.485 0.000 0.930 16 K CB -0.751 31.523 32.500 -0.377 0.000 0.720 16 K HN 0.747 nan 8.250 nan 0.000 0.450 17 G N -0.930 107.271 108.800 -0.997 0.000 2.402 17 G HA2 -0.239 3.723 3.960 0.004 0.000 0.216 17 G HA3 -0.239 3.723 3.960 0.004 0.000 0.216 17 G C 1.003 175.781 174.900 -0.204 0.000 1.162 17 G CA 1.107 45.906 45.100 -0.503 0.000 0.777 17 G HN 0.444 nan 8.290 nan 0.000 0.539 18 H N -0.495 118.340 119.070 -0.392 0.000 2.319 18 H HA -0.056 4.502 4.556 0.004 0.000 0.299 18 H C 2.402 177.531 175.328 -0.331 0.000 1.092 18 H CA 1.090 56.936 56.048 -0.336 0.000 1.302 18 H CB -0.106 29.166 29.762 -0.818 0.000 1.373 18 H HN 0.278 nan 8.280 nan 0.000 0.497 19 L N 0.466 121.464 121.223 -0.375 0.000 1.990 19 L HA -0.251 4.091 4.340 0.004 0.000 0.213 19 L C 2.366 179.205 176.870 -0.052 0.000 1.072 19 L CA 2.243 57.034 54.840 -0.081 0.000 0.755 19 L CB -0.880 41.156 42.059 -0.039 0.000 0.889 19 L HN 0.324 nan 8.230 nan 0.000 0.432 20 H N -0.404 118.597 119.070 -0.115 0.000 2.321 20 H HA -0.213 4.346 4.556 0.004 0.000 0.295 20 H C 1.972 177.263 175.328 -0.063 0.000 1.102 20 H CA 2.471 58.484 56.048 -0.058 0.000 1.266 20 H CB -0.144 29.611 29.762 -0.012 0.000 1.363 20 H HN 0.424 nan 8.280 nan 0.000 0.492 21 N N -0.183 118.484 118.700 -0.055 0.000 2.396 21 N HA -0.066 4.676 4.740 0.004 0.000 0.180 21 N C 1.899 177.161 175.510 -0.413 0.000 1.028 21 N CA 1.113 54.080 53.050 -0.138 0.000 0.893 21 N CB -0.043 38.544 38.487 0.167 0.000 0.967 21 N HN 0.476 nan 8.380 nan 0.000 0.440 22 I N 0.375 120.660 120.570 -0.474 0.000 2.500 22 I HA -0.077 4.096 4.170 0.004 0.000 0.252 22 I C 1.846 177.777 176.117 -0.310 0.000 1.142 22 I CA 0.401 61.392 61.300 -0.515 0.000 1.451 22 I CB 0.078 37.838 38.000 -0.400 0.000 1.093 22 I HN 0.011 nan 8.210 nan 0.000 0.430 23 I N 0.663 121.084 120.570 -0.248 0.000 2.142 23 I HA -0.317 3.855 4.170 0.004 0.000 0.240 23 I C 2.398 178.391 176.117 -0.207 0.000 1.078 23 I CA 1.745 62.925 61.300 -0.201 0.000 1.343 23 I CB -0.353 37.542 38.000 -0.175 0.000 1.046 23 I HN 0.125 nan 8.210 nan 0.000 0.405 24 I N 1.105 121.518 120.570 -0.262 0.000 2.118 24 I HA -0.327 3.846 4.170 0.004 0.000 0.241 24 I C 2.836 178.861 176.117 -0.154 0.000 1.070 24 I CA 1.600 62.782 61.300 -0.197 0.000 1.327 24 I CB -0.709 37.172 38.000 -0.198 0.000 1.034 24 I HN 0.186 nan 8.210 nan 0.000 0.405 25 A N 0.695 123.398 122.820 -0.195 0.000 1.958 25 A HA -0.191 4.131 4.320 0.004 0.000 0.221 25 A C 2.296 179.798 177.584 -0.135 0.000 1.178 25 A CA 1.790 53.720 52.037 -0.177 0.000 0.642 25 A CB -0.905 17.943 19.000 -0.253 0.000 0.816 25 A HN 0.478 nan 8.150 nan 0.000 0.453 26 L N -1.463 119.674 121.223 -0.143 0.000 2.446 26 L HA -0.053 4.290 4.340 0.004 0.000 0.219 26 L C 2.423 179.246 176.870 -0.078 0.000 1.116 26 L CA 0.469 55.243 54.840 -0.110 0.000 0.844 26 L CB -0.257 41.728 42.059 -0.123 0.000 0.970 26 L HN 0.453 nan 8.230 nan 0.000 0.457 27 Q N -0.068 119.686 119.800 -0.077 0.000 2.436 27 Q HA -0.095 4.248 4.340 0.004 0.000 0.209 27 Q C 0.929 176.914 176.000 -0.024 0.000 0.965 27 Q CA 0.969 56.741 55.803 -0.052 0.000 0.910 27 Q CB 0.090 28.794 28.738 -0.057 0.000 0.980 27 Q HN 0.531 nan 8.270 nan 0.000 0.491 28 N N -0.911 117.784 118.700 -0.009 0.000 2.181 28 N HA 0.022 4.765 4.740 0.004 0.000 0.207 28 N C -0.656 174.926 175.510 0.119 0.000 1.182 28 N CA 0.060 53.146 53.050 0.061 0.000 0.893 28 N CB 1.246 39.783 38.487 0.084 0.000 1.032 28 N HN 0.052 nan 8.380 nan 0.000 0.513 29 S N -1.309 114.413 115.700 0.037 0.000 2.671 29 S HA 0.458 4.930 4.470 0.004 0.000 0.277 29 S C -0.124 174.464 174.600 -0.021 0.000 1.165 29 S CA -0.755 57.466 58.200 0.035 0.000 0.822 29 S CB 2.151 65.349 63.200 -0.003 0.000 1.150 29 S HN -0.070 nan 8.310 nan 0.000 0.479 30 K N -0.005 120.379 120.400 -0.026 0.000 2.308 30 K HA 0.332 4.654 4.320 0.004 0.000 0.197 30 K C 0.300 176.860 176.600 -0.066 0.000 1.049 30 K CA 0.305 56.567 56.287 -0.043 0.000 0.991 30 K CB 0.211 32.692 32.500 -0.032 0.000 0.836 30 K HN 0.540 nan 8.250 nan 0.000 0.500 31 K N 1.113 121.464 120.400 -0.081 0.000 2.468 31 K HA 0.311 4.634 4.320 0.004 0.000 0.252 31 K C -1.863 174.652 176.600 -0.141 0.000 0.932 31 K CA -0.590 55.630 56.287 -0.113 0.000 0.794 31 K CB 2.489 34.923 32.500 -0.110 0.000 1.241 31 K HN -0.173 nan 8.250 nan 0.000 0.428 32 V N 6.312 126.130 119.914 -0.161 0.000 2.459 32 V HA 0.507 4.629 4.120 0.004 0.000 0.295 32 V C -0.744 175.242 176.094 -0.179 0.000 1.029 32 V CA -0.750 61.447 62.300 -0.171 0.000 0.874 32 V CB 1.299 33.014 31.823 -0.180 0.000 0.985 32 V HN 0.688 nan 8.190 nan 0.000 0.438 33 I N 7.862 128.326 120.570 -0.176 0.000 2.307 33 I HA 0.418 4.591 4.170 0.004 0.000 0.289 33 I C -0.290 175.785 176.117 -0.070 0.000 1.021 33 I CA -0.248 60.947 61.300 -0.174 0.000 1.224 33 I CB 1.331 39.203 38.000 -0.212 0.000 1.376 33 I HN 0.429 nan 8.210 nan 0.000 0.470 34 I N 6.795 127.346 120.570 -0.031 0.000 2.304 34 I HA 0.219 4.391 4.170 0.004 0.000 0.291 34 I C -0.058 176.125 176.117 0.108 0.000 1.018 34 I CA -0.295 61.064 61.300 0.098 0.000 1.260 34 I CB 0.507 38.526 38.000 0.032 0.000 1.390 34 I HN 0.537 nan 8.210 nan 0.000 0.475 35 N N 8.176 126.959 118.700 0.138 0.000 2.424 35 N HA 0.436 5.179 4.740 0.004 0.000 0.271 35 N C -0.592 175.049 175.510 0.219 0.000 0.985 35 N CA -0.443 52.672 53.050 0.108 0.000 0.921 35 N CB 2.283 40.762 38.487 -0.014 0.000 1.149 35 N HN 0.432 nan 8.380 nan 0.000 0.492 36 I N 1.567 122.290 120.570 0.255 0.000 2.312 36 I HA 0.197 4.369 4.170 0.004 0.000 0.291 36 I C 1.299 177.490 176.117 0.123 0.000 1.031 36 I CA -0.548 60.927 61.300 0.292 0.000 1.293 36 I CB 0.782 39.041 38.000 0.432 0.000 1.403 36 I HN 0.361 nan 8.210 nan 0.000 0.484 37 G N 3.220 112.063 108.800 0.071 0.000 2.507 37 G HA2 0.317 4.280 3.960 0.004 0.000 0.271 37 G HA3 0.317 4.280 3.960 0.004 0.000 0.271 37 G C 0.271 175.193 174.900 0.037 0.000 1.189 37 G CA -0.324 44.838 45.100 0.103 0.000 0.859 37 G HN 0.742 nan 8.290 nan 0.000 0.542 38 S N -1.651 114.064 115.700 0.025 0.000 3.697 38 S HA -0.200 4.273 4.470 0.004 0.000 0.388 38 S C 0.507 175.047 174.600 -0.099 0.000 0.941 38 S CA 0.354 58.537 58.200 -0.029 0.000 1.247 38 S CB -2.345 60.880 63.200 0.042 0.000 0.904 38 S HN 0.818 nan 8.310 nan 0.000 0.518 39 C N 0.299 119.437 119.300 -0.270 0.000 2.362 39 C HA 0.695 5.158 4.460 0.004 0.000 0.363 39 C C 1.541 176.219 174.990 -0.520 0.000 1.220 39 C CA -0.170 58.497 59.018 -0.586 0.000 2.379 39 C CB -0.611 26.392 27.740 -1.228 0.000 2.351 39 C HN 0.897 nan 8.230 nan 0.000 0.582 40 F N -0.387 119.564 119.950 0.003 0.000 2.953 40 F HA -0.192 4.338 4.527 0.004 0.000 0.292 40 F C 0.494 176.255 175.800 -0.064 0.000 0.747 40 F CA 0.088 58.058 58.000 -0.051 0.000 1.222 40 F CB -1.885 37.037 39.000 -0.130 0.000 1.457 40 F HN 0.653 nan 8.300 nan 0.000 0.383 41 N N 0.536 119.277 118.700 0.068 0.000 2.492 41 N HA 0.282 5.025 4.740 0.004 0.000 0.289 41 N C 0.302 175.865 175.510 0.089 0.000 1.133 41 N CA -0.203 52.885 53.050 0.063 0.000 0.961 41 N CB 1.261 39.780 38.487 0.054 0.000 1.186 41 N HN 0.027 nan 8.380 nan 0.000 0.493 42 T N 1.170 115.776 114.554 0.087 0.000 2.856 42 T HA 0.161 4.513 4.350 0.004 0.000 0.306 42 T C -2.325 172.434 174.700 0.099 0.000 1.062 42 T CA -0.902 61.257 62.100 0.098 0.000 1.083 42 T CB 0.068 68.988 68.868 0.086 0.000 0.984 42 T HN 0.227 nan 8.240 nan 0.000 0.542 43 P HA 0.214 nan 4.420 nan 0.000 0.267 43 P C -0.993 176.356 177.300 0.083 0.000 1.209 43 P CA -0.177 62.992 63.100 0.116 0.000 0.763 43 P CB 0.182 31.983 31.700 0.170 0.000 0.816 44 N N 1.742 120.485 118.700 0.071 0.000 2.469 44 N HA 0.287 5.030 4.740 0.004 0.000 0.286 44 N C 1.063 176.611 175.510 0.062 0.000 1.275 44 N CA -1.102 51.981 53.050 0.055 0.000 0.790 44 N CB 0.497 39.022 38.487 0.063 0.000 1.446 44 N HN 0.229 nan 8.380 nan 0.000 0.501 45 I N -3.643 116.946 120.570 0.032 0.000 2.315 45 I HA -0.189 3.984 4.170 0.004 0.000 0.251 45 I C 1.098 177.360 176.117 0.242 0.000 1.125 45 I CA 1.290 62.642 61.300 0.085 0.000 1.392 45 I CB -0.266 37.716 38.000 -0.029 0.000 1.065 45 I HN 0.293 nan 8.210 nan 0.000 0.424 46 K N 1.219 121.710 120.400 0.151 0.000 2.211 46 K HA 0.079 4.401 4.320 0.004 0.000 0.201 46 K C 0.197 176.860 176.600 0.105 0.000 1.052 46 K CA 0.772 57.143 56.287 0.141 0.000 0.973 46 K CB -0.404 32.166 32.500 0.116 0.000 0.766 46 K HN 0.411 nan 8.250 nan 0.000 0.466 47 N N 1.288 120.036 118.700 0.081 0.000 2.990 47 N HA 0.108 4.851 4.740 0.004 0.000 0.288 47 N C -2.120 173.376 175.510 -0.024 0.000 1.624 47 N CA -1.161 51.914 53.050 0.041 0.000 0.961 47 N CB 1.343 39.874 38.487 0.072 0.000 1.259 47 N HN -0.062 nan 8.380 nan 0.000 0.489 48 P HA -0.106 nan 4.420 nan 0.000 0.221 48 P C -0.407 176.678 177.300 -0.359 0.000 1.150 48 P CA 0.942 63.851 63.100 -0.318 0.000 0.800 48 P CB 0.224 31.560 31.700 -0.607 0.000 0.787 49 F N 0.544 120.565 119.950 0.117 0.000 2.450 49 F HA 0.313 4.843 4.527 0.004 0.000 0.332 49 F C 1.581 177.432 175.800 0.085 0.000 1.093 49 F CA -1.193 56.851 58.000 0.075 0.000 1.003 49 F CB 0.944 39.898 39.000 -0.075 0.000 1.151 49 F HN -0.201 nan 8.300 nan 0.000 0.474 50 S N 2.361 118.240 115.700 0.299 0.000 2.617 50 S HA 0.082 4.555 4.470 0.004 0.000 0.259 50 S C 0.896 175.586 174.600 0.150 0.000 1.301 50 S CA -0.537 57.790 58.200 0.211 0.000 0.984 50 S CB 0.443 63.780 63.200 0.229 0.000 0.954 50 S HN 0.658 nan 8.310 nan 0.000 0.572 51 F N 1.562 121.512 119.950 0.000 0.000 2.069 51 F HA -0.090 4.440 4.527 0.005 0.000 0.298 51 F C 2.352 178.141 175.800 -0.017 0.000 1.113 51 F CA 2.228 60.197 58.000 -0.053 0.000 1.214 51 F CB -0.591 38.322 39.000 -0.144 0.000 0.978 51 F HN 0.629 nan 8.300 nan 0.000 0.474 52 E N 0.512 120.612 120.200 -0.167 0.000 2.085 52 E HA -0.251 4.102 4.350 0.004 0.000 0.194 52 E C 2.209 178.652 176.600 -0.261 0.000 0.994 52 E CA 1.662 57.909 56.400 -0.255 0.000 0.801 52 E CB -0.698 29.004 29.700 0.002 0.000 0.743 52 E HN 0.644 nan 8.360 nan 0.000 0.453 53 Q N 0.203 119.920 119.800 -0.138 0.000 2.096 53 Q HA -0.133 4.210 4.340 0.004 0.000 0.204 53 Q C 2.334 178.011 176.000 -0.538 0.000 0.982 53 Q CA 1.363 57.009 55.803 -0.262 0.000 0.850 53 Q CB -0.167 28.543 28.738 -0.046 0.000 0.901 53 Q HN 0.181 nan 8.270 nan 0.000 0.422 54 R N 0.590 120.859 120.500 -0.385 0.000 2.075 54 R HA -0.102 4.241 4.340 0.004 0.000 0.232 54 R C 2.294 178.312 176.300 -0.471 0.000 1.126 54 R CA 1.203 57.080 56.100 -0.371 0.000 0.963 54 R CB -0.179 30.050 30.300 -0.119 0.000 0.858 54 R HN 0.124 nan 8.270 nan 0.000 0.435 55 K N 1.312 121.373 120.400 -0.565 0.000 2.001 55 K HA -0.283 4.039 4.320 0.004 0.000 0.214 55 K C 2.070 178.399 176.600 -0.451 0.000 1.050 55 K CA 2.009 57.954 56.287 -0.569 0.000 0.934 55 K CB -0.030 32.025 32.500 -0.741 0.000 0.718 55 K HN 0.177 nan 8.250 nan 0.000 0.443 56 Q N 0.083 119.649 119.800 -0.391 0.000 2.047 56 Q HA -0.260 4.082 4.340 0.004 0.000 0.211 56 Q C 2.291 178.072 176.000 -0.366 0.000 1.005 56 Q CA 2.662 58.280 55.803 -0.308 0.000 0.866 56 Q CB -0.272 28.328 28.738 -0.231 0.000 0.938 56 Q HN 0.411 nan 8.270 nan 0.000 0.414 57 M N -0.125 119.175 119.600 -0.501 0.000 2.106 57 M HA -0.221 4.262 4.480 0.004 0.000 0.259 57 M C 2.186 178.166 176.300 -0.533 0.000 1.068 57 M CA 1.532 56.533 55.300 -0.498 0.000 1.100 57 M CB -0.355 31.875 32.600 -0.616 0.000 1.351 57 M HN 0.246 nan 8.290 nan 0.000 0.404 58 I N -0.324 119.828 120.570 -0.696 0.000 2.163 58 I HA -0.260 3.913 4.170 0.004 0.000 0.240 58 I C 2.219 177.905 176.117 -0.719 0.000 1.081 58 I CA 1.402 62.065 61.300 -1.062 0.000 1.353 58 I CB -0.506 36.843 38.000 -1.086 0.000 1.054 58 I HN 0.308 nan 8.210 nan 0.000 0.407 59 E N 0.806 120.715 120.200 -0.487 0.000 2.070 59 E HA -0.251 4.101 4.350 0.004 0.000 0.197 59 E C 2.295 178.738 176.600 -0.262 0.000 1.004 59 E CA 2.053 58.255 56.400 -0.330 0.000 0.805 59 E CB -0.143 29.404 29.700 -0.257 0.000 0.744 59 E HN 0.560 nan 8.360 nan 0.000 0.451 60 S N 0.910 116.464 115.700 -0.244 0.000 2.383 60 S HA -0.161 4.311 4.470 0.004 0.000 0.227 60 S C 1.545 176.061 174.600 -0.140 0.000 1.026 60 S CA 1.246 59.351 58.200 -0.158 0.000 0.981 60 S CB -0.105 63.026 63.200 -0.114 0.000 0.818 60 S HN 0.097 nan 8.310 nan 0.000 0.472 61 D N 1.756 122.037 120.400 -0.199 0.000 2.183 61 D HA 0.085 4.727 4.640 0.004 0.000 0.203 61 D C 1.944 178.184 176.300 -0.101 0.000 0.969 61 D CA 0.767 54.703 54.000 -0.106 0.000 0.842 61 D CB -0.292 40.484 40.800 -0.040 0.000 0.957 61 D HN 0.404 nan 8.370 nan 0.000 0.484 62 L N 0.501 121.598 121.223 -0.210 0.000 2.109 62 L HA -0.132 4.210 4.340 0.004 0.000 0.207 62 L C 2.499 179.302 176.870 -0.112 0.000 1.086 62 L CA 0.831 55.575 54.840 -0.161 0.000 0.760 62 L CB -0.380 41.542 42.059 -0.229 0.000 0.910 62 L HN -0.021 nan 8.230 nan 0.000 0.437 63 Q N -0.227 119.505 119.800 -0.114 0.000 2.061 63 Q HA -0.201 4.141 4.340 0.004 0.000 0.204 63 Q C 2.377 178.347 176.000 -0.050 0.000 0.984 63 Q CA 1.654 57.410 55.803 -0.078 0.000 0.846 63 Q CB -0.392 28.301 28.738 -0.076 0.000 0.902 63 Q HN 0.337 nan 8.270 nan 0.000 0.421 64 V N 1.088 120.979 119.914 -0.039 0.000 2.453 64 V HA -0.282 3.841 4.120 0.004 0.000 0.252 64 V C 2.126 178.217 176.094 -0.006 0.000 1.068 64 V CA 1.792 64.086 62.300 -0.011 0.000 1.070 64 V CB -0.823 31.008 31.823 0.014 0.000 0.664 64 V HN 0.401 nan 8.190 nan 0.000 0.461 65 A N -0.202 122.609 122.820 -0.014 0.000 2.167 65 A HA 0.282 4.605 4.320 0.004 0.000 0.214 65 A C 1.493 179.066 177.584 -0.019 0.000 1.151 65 A CA 0.917 52.949 52.037 -0.008 0.000 0.735 65 A CB -0.364 18.636 19.000 -0.001 0.000 0.802 65 A HN 0.557 nan 8.150 nan 0.000 0.467 66 G N 0.046 108.829 108.800 -0.029 0.000 2.377 66 G HA2 0.514 4.476 3.960 0.004 0.000 0.316 66 G HA3 0.514 4.476 3.960 0.004 0.000 0.316 66 G C -0.673 174.195 174.900 -0.053 0.000 1.115 66 G CA -0.370 44.705 45.100 -0.042 0.000 0.952 66 G HN 0.133 nan 8.290 nan 0.000 0.441 67 I N 1.879 122.407 120.570 -0.070 0.000 2.396 67 I HA 0.145 4.318 4.170 0.004 0.000 0.292 67 I C 0.163 176.227 176.117 -0.087 0.000 0.999 67 I CA -0.617 60.634 61.300 -0.082 0.000 1.310 67 I CB 1.732 39.672 38.000 -0.101 0.000 1.404 67 I HN 0.335 nan 8.210 nan 0.000 0.496 68 D N 5.840 126.193 120.400 -0.080 0.000 2.434 68 D HA 0.015 4.657 4.640 0.004 0.000 0.252 68 D C 0.838 177.082 176.300 -0.094 0.000 1.185 68 D CA 0.428 54.381 54.000 -0.077 0.000 0.886 68 D CB 0.843 41.604 40.800 -0.066 0.000 1.148 68 D HN 0.433 nan 8.370 nan 0.000 0.483 69 L N 2.924 124.089 121.223 -0.097 0.000 2.622 69 L HA -0.050 4.293 4.340 0.004 0.000 0.233 69 L C 1.181 177.987 176.870 -0.105 0.000 1.156 69 L CA 0.325 55.097 54.840 -0.114 0.000 0.866 69 L CB -0.029 41.961 42.059 -0.115 0.000 0.980 69 L HN 0.360 nan 8.230 nan 0.000 0.448 70 D N -0.692 119.656 120.400 -0.087 0.000 2.317 70 D HA -0.090 4.552 4.640 0.004 0.000 0.211 70 D C 2.033 178.279 176.300 -0.091 0.000 0.966 70 D CA 1.297 55.249 54.000 -0.080 0.000 0.876 70 D CB 0.162 40.926 40.800 -0.060 0.000 0.927 70 D HN 0.317 nan 8.370 nan 0.000 0.519 71 T N -1.980 112.514 114.554 -0.100 0.000 3.169 71 T HA 0.223 4.576 4.350 0.004 0.000 0.250 71 T C 0.451 175.068 174.700 -0.138 0.000 1.111 71 T CA -0.235 61.800 62.100 -0.108 0.000 1.010 71 T CB 0.067 68.876 68.868 -0.099 0.000 0.984 71 T HN -0.228 nan 8.240 nan 0.000 0.537 72 V N 1.757 121.578 119.914 -0.155 0.000 2.686 72 V HA 0.688 4.810 4.120 0.004 0.000 0.306 72 V C -0.504 175.465 176.094 -0.207 0.000 1.065 72 V CA -1.034 61.156 62.300 -0.183 0.000 0.894 72 V CB 2.083 33.793 31.823 -0.188 0.000 1.004 72 V HN 0.411 nan 8.190 nan 0.000 0.424 73 V N 2.553 122.319 119.914 -0.247 0.000 2.914 73 V HA 0.767 4.890 4.120 0.004 0.000 0.314 73 V C -0.852 175.129 176.094 -0.188 0.000 1.084 73 V CA -0.816 61.311 62.300 -0.287 0.000 0.963 73 V CB 2.310 33.753 31.823 -0.632 0.000 1.025 73 V HN 0.684 nan 8.190 nan 0.000 0.432 74 I N 2.317 122.831 120.570 -0.094 0.000 2.447 74 I HA 0.624 4.797 4.170 0.004 0.000 0.287 74 I C -0.679 175.551 176.117 0.188 0.000 1.023 74 I CA -0.306 61.004 61.300 0.016 0.000 1.083 74 I CB 2.002 39.967 38.000 -0.058 0.000 1.245 74 I HN 0.702 nan 8.210 nan 0.000 0.434 75 E N 7.289 127.608 120.200 0.198 0.000 2.312 75 E HA 0.518 4.871 4.350 0.004 0.000 0.267 75 E C -2.666 173.942 176.600 0.013 0.000 0.894 75 E CA -1.897 54.586 56.400 0.139 0.000 0.773 75 E CB 2.596 32.340 29.700 0.075 0.000 1.241 75 E HN 0.196 nan 8.360 nan 0.000 0.432 76 P HA 0.421 nan 4.420 nan 0.000 0.286 76 P C -0.608 176.540 177.300 -0.253 0.000 1.261 76 P CA -0.522 62.194 63.100 -0.639 0.000 0.821 76 P CB 1.168 32.120 31.700 -1.246 0.000 1.013 77 L N 1.605 122.718 121.223 -0.185 0.000 2.381 77 L HA 0.596 4.938 4.340 0.004 0.000 0.274 77 L C 0.588 177.436 176.870 -0.037 0.000 0.988 77 L CA -0.987 53.831 54.840 -0.036 0.000 0.824 77 L CB 1.953 44.032 42.059 0.033 0.000 1.263 77 L HN 0.406 nan 8.230 nan 0.000 0.410 78 A N 2.390 125.249 122.820 0.064 0.000 2.327 78 A HA 0.292 4.614 4.320 0.004 0.000 0.255 78 A C -0.395 177.083 177.584 -0.176 0.000 1.099 78 A CA -0.407 51.591 52.037 -0.066 0.000 0.801 78 A CB 0.217 19.200 19.000 -0.029 0.000 1.062 78 A HN 0.668 nan 8.150 nan 0.000 0.496 79 D N -0.493 119.657 120.400 -0.417 0.000 2.302 79 D HA 0.402 5.044 4.640 0.004 0.000 0.248 79 D C -1.271 174.460 176.300 -0.948 0.000 1.094 79 D CA 0.975 54.603 54.000 -0.620 0.000 0.897 79 D CB 0.704 40.919 40.800 -0.976 0.000 1.200 79 D HN 0.430 nan 8.370 nan 0.000 0.429 80 Y N 1.356 121.463 120.300 -0.322 0.000 2.497 80 Y HA 0.169 4.721 4.550 0.004 0.000 0.333 80 Y C 0.930 176.664 175.900 -0.278 0.000 1.046 80 Y CA -0.583 57.401 58.100 -0.193 0.000 1.160 80 Y CB -0.187 38.320 38.460 0.079 0.000 1.123 80 Y HN 0.371 nan 8.280 nan 0.000 0.638 81 F N -1.039 118.641 119.950 -0.450 0.000 2.192 81 F HA -0.300 4.230 4.527 0.004 0.000 0.301 81 F C 0.811 176.192 175.800 -0.699 0.000 1.079 81 F CA 1.483 58.943 58.000 -0.901 0.000 1.303 81 F CB -0.083 37.995 39.000 -1.537 0.000 1.024 81 F HN 0.424 nan 8.300 nan 0.000 0.494 82 Y N -1.608 118.808 120.300 0.194 0.000 2.500 82 Y HA 0.253 4.806 4.550 0.005 0.000 0.246 82 Y C 0.242 176.228 175.900 0.144 0.000 1.146 82 Y CA -0.240 57.966 58.100 0.178 0.000 1.230 82 Y CB 0.302 38.907 38.460 0.241 0.000 1.214 82 Y HN -0.041 nan 8.280 nan 0.000 0.526 83 Q N 0.648 120.597 119.800 0.249 0.000 3.180 83 Q HA 0.074 4.416 4.340 0.004 0.000 0.317 83 Q C 0.399 176.493 176.000 0.156 0.000 0.824 83 Q CA -0.052 55.865 55.803 0.191 0.000 0.926 83 Q CB 0.911 29.770 28.738 0.202 0.000 1.487 83 Q HN 0.399 nan 8.270 nan 0.000 0.389 84 E N 0.726 121.014 120.200 0.145 0.000 2.219 84 E HA -0.298 4.054 4.350 0.004 0.000 0.198 84 E C 1.656 178.387 176.600 0.219 0.000 0.998 84 E CA 1.363 57.871 56.400 0.180 0.000 0.818 84 E CB 0.446 30.232 29.700 0.143 0.000 0.741 84 E HN 0.288 nan 8.360 nan 0.000 0.477 85 Q N 0.682 120.548 119.800 0.109 0.000 2.172 85 Q HA -0.076 4.267 4.340 0.004 0.000 0.200 85 Q C 1.521 177.519 176.000 -0.003 0.000 0.964 85 Q CA 1.370 57.207 55.803 0.057 0.000 0.855 85 Q CB 0.175 28.922 28.738 0.015 0.000 0.918 85 Q HN 0.108 nan 8.270 nan 0.000 0.444 86 K N -1.321 119.005 120.400 -0.124 0.000 2.211 86 K HA -0.156 4.167 4.320 0.004 0.000 0.203 86 K C 1.569 177.925 176.600 -0.406 0.000 1.050 86 K CA 1.134 57.178 56.287 -0.404 0.000 0.945 86 K CB -0.217 31.783 32.500 -0.833 0.000 0.732 86 K HN 0.316 nan 8.250 nan 0.000 0.451 87 W N 2.082 123.219 121.300 -0.271 0.000 2.480 87 W HA -0.079 4.583 4.660 0.003 0.000 0.299 87 W C 2.003 178.635 176.519 0.188 0.000 1.187 87 W CA 1.034 58.424 57.345 0.075 0.000 1.347 87 W CB 0.063 29.680 29.460 0.261 0.000 1.121 87 W HN -0.005 nan 8.180 nan 0.000 0.533 88 Q N 0.092 120.146 119.800 0.423 0.000 2.061 88 Q HA -0.249 4.093 4.340 0.004 0.000 0.204 88 Q C 1.716 177.823 176.000 0.178 0.000 0.984 88 Q CA 2.055 58.062 55.803 0.339 0.000 0.846 88 Q CB -0.423 28.406 28.738 0.151 0.000 0.902 88 Q HN 0.226 nan 8.270 nan 0.000 0.421 89 D N 0.323 120.767 120.400 0.073 0.000 2.097 89 D HA -0.181 4.462 4.640 0.004 0.000 0.195 89 D C 1.636 177.950 176.300 0.023 0.000 0.989 89 D CA 1.071 55.099 54.000 0.047 0.000 0.827 89 D CB -0.278 40.523 40.800 0.002 0.000 0.966 89 D HN 0.317 nan 8.370 nan 0.000 0.456 90 E N -0.008 120.164 120.200 -0.047 0.000 2.118 90 E HA -0.189 4.163 4.350 0.004 0.000 0.195 90 E C 2.047 178.588 176.600 -0.098 0.000 0.992 90 E CA 0.526 56.893 56.400 -0.055 0.000 0.804 90 E CB -0.061 29.625 29.700 -0.023 0.000 0.741 90 E HN 0.077 nan 8.360 nan 0.000 0.458 91 L N 1.258 122.359 121.223 -0.202 0.000 1.994 91 L HA -0.149 4.193 4.340 0.004 0.000 0.208 91 L C 2.287 179.155 176.870 -0.003 0.000 1.071 91 L CA 1.766 56.476 54.840 -0.217 0.000 0.745 91 L CB -0.441 41.386 42.059 -0.387 0.000 0.892 91 L HN 0.009 nan 8.230 nan 0.000 0.431 92 R N -0.291 120.307 120.500 0.164 0.000 2.103 92 R HA -0.247 4.096 4.340 0.004 0.000 0.242 92 R C 2.387 178.847 176.300 0.266 0.000 1.142 92 R CA 1.947 58.244 56.100 0.328 0.000 0.960 92 R CB -0.448 30.081 30.300 0.382 0.000 0.858 92 R HN 0.396 nan 8.270 nan 0.000 0.439 93 K N 0.435 120.929 120.400 0.156 0.000 2.147 93 K HA -0.134 4.189 4.320 0.004 0.000 0.205 93 K C 1.621 178.248 176.600 0.045 0.000 1.049 93 K CA 1.411 57.764 56.287 0.110 0.000 0.936 93 K CB 0.074 32.608 32.500 0.056 0.000 0.722 93 K HN 0.081 nan 8.250 nan 0.000 0.446 94 N N 0.277 118.977 118.700 -0.000 0.000 2.106 94 N HA -0.124 4.618 4.740 0.004 0.000 0.188 94 N C 1.735 177.221 175.510 -0.040 0.000 1.029 94 N CA 1.221 54.257 53.050 -0.024 0.000 0.848 94 N CB -0.326 38.130 38.487 -0.052 0.000 1.007 94 N HN -0.018 nan 8.380 nan 0.000 0.423 95 V N 0.198 120.021 119.914 -0.152 0.000 2.427 95 V HA -0.186 3.936 4.120 0.004 0.000 0.248 95 V C 1.241 177.151 176.094 -0.307 0.000 1.051 95 V CA 1.376 63.461 62.300 -0.358 0.000 1.048 95 V CB -0.576 30.799 31.823 -0.745 0.000 0.666 95 V HN 0.284 nan 8.190 nan 0.000 0.456 96 Y N -0.391 119.917 120.300 0.014 0.000 2.466 96 Y HA 0.165 4.717 4.550 0.004 0.000 0.272 96 Y C 2.140 178.005 175.900 -0.058 0.000 1.169 96 Y CA 0.030 58.137 58.100 0.011 0.000 1.285 96 Y CB -0.256 38.243 38.460 0.064 0.000 1.078 96 Y HN 0.162 nan 8.280 nan 0.000 0.523 97 K N -0.548 119.832 120.400 -0.034 0.000 2.283 97 K HA -0.148 4.174 4.320 0.004 0.000 0.202 97 K C 0.949 177.310 176.600 -0.399 0.000 1.048 97 K CA 1.428 57.566 56.287 -0.248 0.000 0.948 97 K CB 0.116 32.381 32.500 -0.391 0.000 0.742 97 K HN 0.388 nan 8.250 nan 0.000 0.458 98 H N -1.378 117.690 119.070 -0.004 0.000 2.381 98 H HA 0.251 4.810 4.556 0.004 0.000 0.252 98 H C 0.117 175.429 175.328 -0.027 0.000 0.920 98 H CA 0.399 56.428 56.048 -0.032 0.000 1.100 98 H CB -0.057 29.660 29.762 -0.075 0.000 1.435 98 H HN 0.118 nan 8.280 nan 0.000 0.454 99 A N 1.787 124.651 122.820 0.073 0.000 2.440 99 A HA 0.433 4.756 4.320 0.004 0.000 0.251 99 A C -0.082 177.592 177.584 0.150 0.000 1.089 99 A CA 0.324 52.395 52.037 0.056 0.000 0.779 99 A CB 0.269 19.241 19.000 -0.045 0.000 1.022 99 A HN 0.305 nan 8.150 nan 0.000 0.492 100 K N 0.769 121.241 120.400 0.119 0.000 2.546 100 K HA 0.296 4.618 4.320 0.004 0.000 0.264 100 K C -0.399 176.250 176.600 0.082 0.000 0.937 100 K CA -0.541 55.811 56.287 0.108 0.000 0.833 100 K CB 1.491 34.032 32.500 0.068 0.000 1.378 100 K HN 0.883 nan 8.250 nan 0.000 0.432 101 N N 3.225 121.965 118.700 0.066 0.000 2.684 101 N HA -0.300 4.443 4.740 0.004 0.000 0.284 101 N C -1.172 174.372 175.510 0.056 0.000 1.067 101 N CA 1.006 54.084 53.050 0.047 0.000 0.791 101 N CB -0.869 37.636 38.487 0.029 0.000 0.934 101 N HN 0.867 nan 8.380 nan 0.000 0.566 102 N N -0.473 118.273 118.700 0.076 0.000 2.816 102 N HA -0.194 4.548 4.740 0.004 0.000 0.247 102 N C -1.258 174.301 175.510 0.082 0.000 1.100 102 N CA 0.444 53.542 53.050 0.080 0.000 0.687 102 N CB -1.388 37.132 38.487 0.055 0.000 1.003 102 N HN 0.628 nan 8.380 nan 0.000 0.554 103 N N 0.811 119.570 118.700 0.098 0.000 2.520 103 N HA 0.178 4.921 4.740 0.004 0.000 0.273 103 N C 0.094 175.668 175.510 0.107 0.000 1.155 103 N CA -0.236 52.863 53.050 0.081 0.000 0.967 103 N CB 0.648 39.169 38.487 0.056 0.000 1.092 103 N HN 0.199 nan 8.380 nan 0.000 0.457 104 S N 2.061 117.827 115.700 0.110 0.000 2.481 104 S HA 0.361 4.833 4.470 0.004 0.000 0.276 104 S C -0.117 174.582 174.600 0.165 0.000 1.247 104 S CA -0.564 57.745 58.200 0.182 0.000 1.053 104 S CB 0.143 63.459 63.200 0.194 0.000 0.925 104 S HN 0.357 nan 8.310 nan 0.000 0.491 105 I N 2.475 123.096 120.570 0.084 0.000 2.436 105 I HA 0.608 4.781 4.170 0.004 0.000 0.289 105 I C 0.122 176.040 176.117 -0.331 0.000 1.010 105 I CA -0.783 60.367 61.300 -0.249 0.000 1.098 105 I CB 1.734 39.351 38.000 -0.637 0.000 1.266 105 I HN 0.822 nan 8.210 nan 0.000 0.434 106 A N 7.353 129.808 122.820 -0.608 0.000 2.340 106 A HA 0.815 5.138 4.320 0.004 0.000 0.331 106 A C -0.645 176.662 177.584 -0.462 0.000 1.140 106 A CA -0.582 51.054 52.037 -0.669 0.000 0.801 106 A CB 1.130 19.333 19.000 -1.329 0.000 1.234 106 A HN 0.661 nan 8.150 nan 0.000 0.469 107 I N 1.901 122.302 120.570 -0.280 0.000 2.359 107 I HA 0.324 4.496 4.170 0.004 0.000 0.294 107 I C -0.467 175.431 176.117 -0.364 0.000 0.987 107 I CA -0.489 60.643 61.300 -0.280 0.000 1.225 107 I CB 1.814 39.728 38.000 -0.144 0.000 1.366 107 I HN 0.362 nan 8.210 nan 0.000 0.466 108 V N 7.194 126.934 119.914 -0.289 0.000 2.235 108 V HA 0.651 4.774 4.120 0.004 0.000 0.266 108 V C 0.162 176.193 176.094 -0.105 0.000 1.055 108 V CA 0.031 62.187 62.300 -0.241 0.000 0.844 108 V CB 0.523 32.284 31.823 -0.103 0.000 1.097 108 V HN 0.851 nan 8.190 nan 0.000 0.453 109 G N 3.421 112.094 108.800 -0.213 0.000 2.667 109 G HA2 0.498 4.460 3.960 0.004 0.000 0.310 109 G HA3 0.498 4.460 3.960 0.004 0.000 0.310 109 G C -1.013 173.996 174.900 0.180 0.000 1.259 109 G CA -0.948 44.164 45.100 0.022 0.000 1.019 109 G HN 0.778 nan 8.290 nan 0.000 0.496 110 H N -0.041 119.218 119.070 0.315 0.000 2.848 110 H HA 0.080 4.638 4.556 0.004 0.000 0.317 110 H C 1.286 176.819 175.328 0.342 0.000 1.046 110 H CA -0.325 55.892 56.048 0.282 0.000 1.470 110 H CB 1.348 31.241 29.762 0.218 0.000 1.483 110 H HN 0.287 nan 8.280 nan 0.000 0.548 111 I N 2.283 123.117 120.570 0.440 0.000 2.953 111 I HA -0.183 3.989 4.170 0.004 0.000 0.271 111 I C 0.188 176.450 176.117 0.241 0.000 1.286 111 I CA 1.091 62.611 61.300 0.366 0.000 1.449 111 I CB -0.590 37.582 38.000 0.287 0.000 1.086 111 I HN 0.396 nan 8.210 nan 0.000 0.483 112 K N 2.133 122.678 120.400 0.241 0.000 2.535 112 K HA 0.341 4.664 4.320 0.004 0.000 0.253 112 K C -1.147 175.550 176.600 0.162 0.000 0.953 112 K CA -0.811 55.568 56.287 0.154 0.000 0.863 112 K CB 1.475 34.040 32.500 0.108 0.000 1.111 112 K HN -0.058 nan 8.250 nan 0.000 0.431 113 D N 3.009 123.477 120.400 0.113 0.000 4.844 113 D HA -0.188 4.455 4.640 0.004 0.000 0.239 113 D C 0.274 176.635 176.300 0.102 0.000 1.115 113 D CA 1.855 55.903 54.000 0.081 0.000 1.241 113 D CB -0.730 40.105 40.800 0.058 0.000 0.748 113 D HN 1.003 nan 8.370 nan 0.000 0.368 114 S N -0.952 114.778 115.700 0.050 0.000 2.130 114 S HA -0.284 4.188 4.470 0.004 0.000 0.254 114 S C 1.572 176.247 174.600 0.124 0.000 1.284 114 S CA 1.580 59.776 58.200 -0.008 0.000 1.237 114 S CB -1.787 61.467 63.200 0.090 0.000 1.537 114 S HN 0.990 nan 8.310 nan 0.000 0.622 115 S N 2.922 118.722 115.700 0.167 0.000 2.345 115 S HA -0.094 4.379 4.470 0.004 0.000 0.220 115 S C 2.209 176.767 174.600 -0.069 0.000 1.031 115 S CA 1.671 59.899 58.200 0.047 0.000 0.996 115 S CB -1.341 61.876 63.200 0.028 0.000 0.882 115 S HN 1.750 nan 8.310 nan 0.000 0.445 116 S N 1.483 117.174 115.700 -0.015 0.000 2.353 116 S HA -0.233 4.239 4.470 0.004 0.000 0.222 116 S C 1.825 176.430 174.600 0.008 0.000 1.035 116 S CA 1.343 59.535 58.200 -0.013 0.000 1.025 116 S CB -1.339 61.866 63.200 0.008 0.000 0.902 116 S HN 0.575 nan 8.310 nan 0.000 0.440 117 Y N 1.626 121.856 120.300 -0.116 0.000 2.181 117 Y HA -0.137 4.416 4.550 0.004 0.000 0.288 117 Y C 2.127 178.020 175.900 -0.010 0.000 1.146 117 Y CA 1.386 59.398 58.100 -0.145 0.000 1.164 117 Y CB -0.650 37.634 38.460 -0.293 0.000 0.982 117 Y HN 0.337 nan 8.280 nan 0.000 0.515 118 Y N -0.961 119.458 120.300 0.198 0.000 2.220 118 Y HA -0.187 4.365 4.550 0.004 0.000 0.291 118 Y C 2.472 178.495 175.900 0.205 0.000 1.129 118 Y CA 0.885 59.194 58.100 0.348 0.000 1.161 118 Y CB -0.225 38.546 38.460 0.518 0.000 0.997 118 Y HN 0.040 nan 8.280 nan 0.000 0.522 119 I N 0.223 120.899 120.570 0.176 0.000 2.151 119 I HA -0.381 3.791 4.170 0.004 0.000 0.243 119 I C 2.318 178.431 176.117 -0.007 0.000 1.080 119 I CA 1.613 62.943 61.300 0.050 0.000 1.339 119 I CB -0.315 37.642 38.000 -0.072 0.000 1.039 119 I HN 0.226 nan 8.210 nan 0.000 0.409 120 R N -0.150 120.297 120.500 -0.088 0.000 2.057 120 R HA -0.064 4.278 4.340 0.004 0.000 0.229 120 R C 2.409 178.549 176.300 -0.268 0.000 1.136 120 R CA 1.664 57.670 56.100 -0.156 0.000 0.952 120 R CB -0.442 29.760 30.300 -0.163 0.000 0.848 120 R HN 0.211 nan 8.270 nan 0.000 0.430 121 S N 0.041 115.458 115.700 -0.472 0.000 2.436 121 S HA 0.046 4.519 4.470 0.004 0.000 0.228 121 S C 0.204 174.231 174.600 -0.954 0.000 1.014 121 S CA 0.795 58.511 58.200 -0.807 0.000 0.950 121 S CB 0.180 62.620 63.200 -1.267 0.000 0.784 121 S HN 0.143 nan 8.310 nan 0.000 0.504 122 F N 0.695 120.544 119.950 -0.168 0.000 2.523 122 F HA 0.385 4.914 4.527 0.004 0.000 0.322 122 F C -2.294 173.392 175.800 -0.191 0.000 1.361 122 F CA -2.083 55.737 58.000 -0.300 0.000 1.151 122 F CB 1.021 39.836 39.000 -0.308 0.000 1.391 122 F HN -0.024 nan 8.300 nan 0.000 0.566 123 P HA -0.182 nan 4.420 nan 0.000 0.219 123 P C 1.694 179.007 177.300 0.022 0.000 1.150 123 P CA 1.140 64.238 63.100 -0.004 0.000 0.814 123 P CB 0.179 31.857 31.700 -0.038 0.000 0.787 124 E N -0.882 119.276 120.200 -0.071 0.000 2.273 124 E HA -0.180 4.173 4.350 0.004 0.000 0.198 124 E C -0.089 176.626 176.600 0.192 0.000 1.002 124 E CA 1.016 57.409 56.400 -0.012 0.000 0.828 124 E CB -0.639 29.004 29.700 -0.095 0.000 0.747 124 E HN 0.280 nan 8.360 nan 0.000 0.491 125 W N 1.614 123.004 121.300 0.151 0.000 2.570 125 W HA 0.427 5.090 4.660 0.004 0.000 0.337 125 W C 0.116 176.696 176.519 0.101 0.000 1.067 125 W CA -1.594 55.805 57.345 0.090 0.000 1.229 125 W CB 0.482 29.948 29.460 0.010 0.000 1.355 125 W HN -0.205 nan 8.180 nan 0.000 0.555 126 D N -0.065 120.508 120.400 0.287 0.000 2.411 126 D HA 0.164 4.806 4.640 0.004 0.000 0.251 126 D C -1.085 175.330 176.300 0.192 0.000 1.201 126 D CA 0.021 54.153 54.000 0.220 0.000 0.996 126 D CB 0.704 41.645 40.800 0.235 0.000 1.101 126 D HN 0.224 nan 8.370 nan 0.000 0.504 127 Y N -0.040 120.307 120.300 0.077 0.000 2.429 127 Y HA 0.506 5.058 4.550 0.004 0.000 0.342 127 Y C -0.776 175.154 175.900 0.050 0.000 1.004 127 Y CA -0.751 57.390 58.100 0.068 0.000 1.075 127 Y CB 0.948 39.486 38.460 0.128 0.000 1.214 127 Y HN 0.188 nan 8.280 nan 0.000 0.455 128 I N 5.441 125.716 120.570 -0.493 0.000 2.420 128 I HA 0.371 4.543 4.170 0.004 0.000 0.282 128 I C 0.353 176.185 176.117 -0.476 0.000 1.019 128 I CA -0.833 60.292 61.300 -0.292 0.000 1.130 128 I CB 1.480 39.364 38.000 -0.194 0.000 1.262 128 I HN 0.847 nan 8.210 nan 0.000 0.454 129 G N 6.022 114.768 108.800 -0.091 0.000 2.378 129 G HA2 0.477 4.439 3.960 0.004 0.000 0.255 129 G HA3 0.477 4.439 3.960 0.004 0.000 0.255 129 G C -0.232 174.733 174.900 0.110 0.000 1.270 129 G CA -0.194 44.986 45.100 0.134 0.000 0.876 129 G HN 0.496 nan 8.290 nan 0.000 0.521 130 V N 0.093 120.107 119.914 0.167 0.000 2.823 130 V HA 0.945 5.067 4.120 0.004 0.000 0.312 130 V C -0.903 175.388 176.094 0.329 0.000 1.072 130 V CA -1.186 61.252 62.300 0.230 0.000 0.937 130 V CB 2.234 34.194 31.823 0.229 0.000 1.013 130 V HN 0.695 nan 8.190 nan 0.000 0.430 131 D N 1.530 122.092 120.400 0.269 0.000 2.855 131 D HA 0.298 4.940 4.640 0.004 0.000 0.247 131 D C -1.248 175.160 176.300 0.180 0.000 1.066 131 D CA -0.297 53.842 54.000 0.233 0.000 0.758 131 D CB 1.334 42.200 40.800 0.109 0.000 2.338 131 D HN 0.917 nan 8.370 nan 0.000 0.460 132 N N 0.845 119.635 118.700 0.151 0.000 2.531 132 N HA 0.274 5.017 4.740 0.004 0.000 0.290 132 N C 0.233 175.837 175.510 0.157 0.000 1.257 132 N CA -0.729 52.404 53.050 0.138 0.000 0.863 132 N CB 0.880 39.380 38.487 0.021 0.000 1.320 132 N HN 0.260 nan 8.380 nan 0.000 0.538 133 Y N 0.678 120.934 120.300 -0.074 0.000 2.283 133 Y HA -0.165 4.388 4.550 0.004 0.000 0.285 133 Y C 2.008 177.825 175.900 -0.139 0.000 1.176 133 Y CA 1.286 59.331 58.100 -0.091 0.000 1.229 133 Y CB -0.249 38.157 38.460 -0.091 0.000 0.975 133 Y HN 0.487 nan 8.280 nan 0.000 0.537 134 K N 0.346 120.730 120.400 -0.027 0.000 2.217 134 K HA -0.098 4.224 4.320 0.004 0.000 0.202 134 K C 0.074 176.447 176.600 -0.378 0.000 1.051 134 K CA 0.935 57.078 56.287 -0.240 0.000 0.952 134 K CB -0.244 32.049 32.500 -0.345 0.000 0.736 134 K HN 0.420 nan 8.250 nan 0.000 0.453 135 N N -0.767 117.800 118.700 -0.222 0.000 2.756 135 N HA -0.190 4.553 4.740 0.004 0.000 0.248 135 N C -1.212 174.156 175.510 -0.237 0.000 1.062 135 N CA 0.105 53.044 53.050 -0.185 0.000 0.696 135 N CB -1.800 36.587 38.487 -0.166 0.000 0.946 135 N HN 0.022 nan 8.380 nan 0.000 0.548 136 F N 1.092 120.931 119.950 -0.186 0.000 2.519 136 F HA 0.101 4.630 4.527 0.004 0.000 0.375 136 F C 1.241 177.004 175.800 -0.062 0.000 1.084 136 F CA -0.287 57.531 58.000 -0.303 0.000 1.147 136 F CB 0.210 38.856 39.000 -0.589 0.000 1.088 136 F HN 0.154 nan 8.300 nan 0.000 0.555 137 N N 3.144 122.004 118.700 0.267 0.000 2.437 137 N HA 0.316 5.058 4.740 0.004 0.000 0.243 137 N C 0.701 176.383 175.510 0.286 0.000 1.041 137 N CA 0.061 53.256 53.050 0.242 0.000 0.940 137 N CB 1.230 39.816 38.487 0.164 0.000 1.133 137 N HN 0.614 nan 8.380 nan 0.000 0.506 138 A N 3.139 126.102 122.820 0.239 0.000 1.873 138 A HA -0.174 4.149 4.320 0.004 0.000 0.218 138 A C 1.996 179.683 177.584 0.173 0.000 1.193 138 A CA 2.146 54.315 52.037 0.219 0.000 0.629 138 A CB -1.019 18.115 19.000 0.223 0.000 0.826 138 A HN 0.666 nan 8.150 nan 0.000 0.447 139 T N -0.721 113.919 114.554 0.143 0.000 2.652 139 T HA -0.176 4.177 4.350 0.004 0.000 0.267 139 T C 1.875 176.631 174.700 0.093 0.000 1.039 139 T CA 1.581 63.751 62.100 0.117 0.000 1.153 139 T CB -0.313 68.614 68.868 0.099 0.000 0.863 139 T HN 0.693 nan 8.240 nan 0.000 0.428 140 E N -0.177 120.079 120.200 0.094 0.000 2.147 140 E HA -0.207 4.146 4.350 0.004 0.000 0.199 140 E C 1.910 178.505 176.600 -0.010 0.000 1.005 140 E CA 1.245 57.685 56.400 0.065 0.000 0.810 140 E CB -0.247 29.521 29.700 0.114 0.000 0.736 140 E HN 0.569 nan 8.360 nan 0.000 0.460 141 F N 0.980 120.799 119.950 -0.218 0.000 2.113 141 F HA -0.065 4.464 4.527 0.004 0.000 0.297 141 F C 2.383 178.062 175.800 -0.201 0.000 1.103 141 F CA 1.406 59.163 58.000 -0.406 0.000 1.248 141 F CB -0.023 38.499 39.000 -0.796 0.000 0.999 141 F HN -0.140 nan 8.300 nan 0.000 0.475 142 R N -0.135 120.359 120.500 -0.009 0.000 2.081 142 R HA -0.158 4.184 4.340 0.004 0.000 0.235 142 R C 2.265 178.361 176.300 -0.341 0.000 1.131 142 R CA 1.393 57.368 56.100 -0.207 0.000 0.960 142 R CB -0.457 29.777 30.300 -0.110 0.000 0.856 142 R HN 0.355 nan 8.270 nan 0.000 0.436 143 Q N 0.978 120.730 119.800 -0.081 0.000 2.061 143 Q HA -0.166 4.176 4.340 0.004 0.000 0.204 143 Q C 1.918 177.903 176.000 -0.026 0.000 0.984 143 Q CA 1.571 57.391 55.803 0.028 0.000 0.846 143 Q CB -0.173 28.601 28.738 0.060 0.000 0.902 143 Q HN 0.363 nan 8.270 nan 0.000 0.421 144 K N -0.278 120.054 120.400 -0.113 0.000 2.097 144 K HA -0.116 4.206 4.320 0.004 0.000 0.206 144 K C 2.017 178.546 176.600 -0.118 0.000 1.049 144 K CA 0.917 57.133 56.287 -0.119 0.000 0.933 144 K CB -0.314 32.079 32.500 -0.179 0.000 0.717 144 K HN 0.098 nan 8.250 nan 0.000 0.442 145 F N 1.113 120.808 119.950 -0.426 0.000 2.171 145 F HA -0.196 4.334 4.527 0.004 0.000 0.300 145 F C 1.683 177.507 175.800 0.040 0.000 1.090 145 F CA 1.343 59.157 58.000 -0.310 0.000 1.293 145 F CB -0.369 38.349 39.000 -0.470 0.000 1.013 145 F HN 0.012 nan 8.300 nan 0.000 0.486 146 Y N -0.429 119.890 120.300 0.031 0.000 2.571 146 Y HA -0.086 4.466 4.550 0.004 0.000 0.294 146 Y C 1.729 177.592 175.900 -0.061 0.000 1.141 146 Y CA 0.453 58.508 58.100 -0.074 0.000 1.308 146 Y CB -0.402 38.031 38.460 -0.046 0.000 1.002 146 Y HN 0.089 nan 8.280 nan 0.000 0.551 147 N N -0.441 118.314 118.700 0.092 0.000 2.270 147 N HA 0.076 4.818 4.740 0.004 0.000 0.198 147 N C 1.196 176.736 175.510 0.050 0.000 1.117 147 N CA 0.911 53.996 53.050 0.058 0.000 0.845 147 N CB 0.884 39.392 38.487 0.036 0.000 0.980 147 N HN 0.478 nan 8.380 nan 0.000 0.486 148 G N 1.155 109.985 108.800 0.050 0.000 2.159 148 G HA2 -0.215 3.747 3.960 0.004 0.000 0.227 148 G HA3 -0.215 3.747 3.960 0.004 0.000 0.227 148 G C -0.061 174.856 174.900 0.027 0.000 0.986 148 G CA -0.379 44.744 45.100 0.037 0.000 0.651 148 G HN 0.264 nan 8.290 nan 0.000 0.523 149 I N 1.144 121.725 120.570 0.019 0.000 2.406 149 I HA 0.465 4.637 4.170 0.004 0.000 0.290 149 I C 0.224 176.349 176.117 0.013 0.000 0.999 149 I CA -1.068 60.246 61.300 0.024 0.000 1.124 149 I CB 1.660 39.658 38.000 -0.003 0.000 1.289 149 I HN -0.039 nan 8.210 nan 0.000 0.441 150 I N 5.338 125.958 120.570 0.085 0.000 2.301 150 I HA 0.112 4.285 4.170 0.004 0.000 0.292 150 I C 0.409 176.515 176.117 -0.018 0.000 1.046 150 I CA -0.028 61.296 61.300 0.040 0.000 1.282 150 I CB 0.940 39.057 38.000 0.195 0.000 1.409 150 I HN 0.519 nan 8.210 nan 0.000 0.484 151 S N 6.664 122.322 115.700 -0.070 0.000 2.519 151 S HA 0.025 4.498 4.470 0.004 0.000 0.310 151 S C 1.283 176.014 174.600 0.219 0.000 1.201 151 S CA -0.307 57.974 58.200 0.135 0.000 1.179 151 S CB 0.113 63.457 63.200 0.240 0.000 1.104 151 S HN 0.547 nan 8.310 nan 0.000 0.527 152 K N 2.491 122.935 120.400 0.074 0.000 2.103 152 K HA -0.189 4.133 4.320 0.004 0.000 0.207 152 K C 2.405 179.052 176.600 0.079 0.000 1.048 152 K CA 1.172 57.447 56.287 -0.021 0.000 0.930 152 K CB -0.073 32.432 32.500 0.009 0.000 0.716 152 K HN 0.683 nan 8.250 nan 0.000 0.444 153 Q N 0.213 120.105 119.800 0.153 0.000 2.364 153 Q HA -0.171 4.172 4.340 0.004 0.000 0.207 153 Q C 1.178 177.277 176.000 0.164 0.000 0.970 153 Q CA 1.484 57.362 55.803 0.126 0.000 0.888 153 Q CB -0.275 28.503 28.738 0.066 0.000 0.951 153 Q HN 0.466 nan 8.270 nan 0.000 0.469 154 Y N 0.321 120.701 120.300 0.134 0.000 2.420 154 Y HA 0.136 4.688 4.550 0.004 0.000 0.292 154 Y C 1.209 177.054 175.900 -0.093 0.000 1.119 154 Y CA 0.222 58.337 58.100 0.024 0.000 1.229 154 Y CB 0.291 38.722 38.460 -0.048 0.000 1.026 154 Y HN 0.052 nan 8.280 nan 0.000 0.554 155 M N -0.477 119.169 119.600 0.077 0.000 2.188 155 M HA -0.005 4.477 4.480 0.004 0.000 0.354 155 M C 1.159 177.482 176.300 0.038 0.000 1.342 155 M CA -0.067 55.236 55.300 0.005 0.000 1.117 155 M CB 0.470 32.983 32.600 -0.146 0.000 1.670 155 M HN 0.305 nan 8.290 nan 0.000 0.466 156 C N 1.134 120.469 119.300 0.058 0.000 2.413 156 C HA -0.095 4.367 4.460 0.004 0.000 0.277 156 C C 1.724 176.772 174.990 0.096 0.000 1.265 156 C CA 0.776 59.839 59.018 0.075 0.000 1.752 156 C CB -0.519 27.295 27.740 0.123 0.000 1.998 156 C HN 0.872 nan 8.230 nan 0.000 0.489 157 S N 1.212 116.996 115.700 0.140 0.000 2.480 157 S HA 0.245 4.717 4.470 0.004 0.000 0.286 157 S C 0.683 175.445 174.600 0.271 0.000 1.180 157 S CA -0.572 57.735 58.200 0.178 0.000 1.075 157 S CB 0.381 63.695 63.200 0.190 0.000 0.996 157 S HN 0.630 nan 8.310 nan 0.000 0.487 158 N N 3.114 121.941 118.700 0.211 0.000 2.515 158 N HA 0.032 4.775 4.740 0.004 0.000 0.185 158 N C -0.335 175.344 175.510 0.281 0.000 1.109 158 N CA 0.063 53.259 53.050 0.244 0.000 0.903 158 N CB 0.089 38.661 38.487 0.142 0.000 0.969 158 N HN 0.474 nan 8.380 nan 0.000 0.450 159 D N 0.529 121.044 120.400 0.192 0.000 2.392 159 D HA 0.173 4.815 4.640 0.004 0.000 0.228 159 D C -1.776 174.362 176.300 -0.269 0.000 1.074 159 D CA -2.551 51.448 54.000 -0.002 0.000 0.838 159 D CB 1.698 42.503 40.800 0.008 0.000 1.067 159 D HN -0.046 nan 8.370 nan 0.000 0.511 160 P HA -0.100 nan 4.420 nan 0.000 0.229 160 P C 0.632 177.691 177.300 -0.402 0.000 1.150 160 P CA 0.685 63.151 63.100 -1.055 0.000 0.765 160 P CB 0.424 31.639 31.700 -0.808 0.000 0.783 161 K N -0.999 119.269 120.400 -0.219 0.000 2.426 161 K HA 0.153 4.475 4.320 0.004 0.000 0.193 161 K C 0.867 177.434 176.600 -0.056 0.000 1.028 161 K CA 0.292 56.515 56.287 -0.106 0.000 1.047 161 K CB 0.122 32.578 32.500 -0.072 0.000 0.821 161 K HN 0.233 nan 8.250 nan 0.000 0.513 162 L N -0.748 120.450 121.223 -0.043 0.000 2.333 162 L HA 0.424 4.767 4.340 0.004 0.000 0.263 162 L C 0.624 177.533 176.870 0.065 0.000 1.014 162 L CA -0.692 54.155 54.840 0.011 0.000 0.820 162 L CB 1.891 43.959 42.059 0.014 0.000 1.352 162 L HN 0.240 nan 8.230 nan 0.000 0.421 163 G N 0.629 109.459 108.800 0.050 0.000 2.601 163 G HA2 -0.304 3.658 3.960 0.004 0.000 0.261 163 G HA3 -0.304 3.658 3.960 0.004 0.000 0.261 163 G C 0.631 175.586 174.900 0.091 0.000 1.289 163 G CA 0.247 45.377 45.100 0.050 0.000 0.920 163 G HN 0.635 nan 8.290 nan 0.000 0.571 164 T N -0.070 114.524 114.554 0.066 0.000 2.759 164 T HA -0.194 4.158 4.350 0.004 0.000 0.269 164 T C 1.910 176.732 174.700 0.204 0.000 1.042 164 T CA 2.417 64.549 62.100 0.054 0.000 1.140 164 T CB -0.300 68.564 68.868 -0.007 0.000 0.864 164 T HN 0.509 nan 8.240 nan 0.000 0.455 165 Y N 2.806 123.152 120.300 0.077 0.000 2.114 165 Y HA -0.199 4.354 4.550 0.004 0.000 0.282 165 Y C 2.412 178.377 175.900 0.109 0.000 1.165 165 Y CA 0.991 59.156 58.100 0.107 0.000 1.148 165 Y CB -1.040 37.479 38.460 0.098 0.000 0.972 165 Y HN 0.283 nan 8.280 nan 0.000 0.504 166 N N -0.553 118.260 118.700 0.189 0.000 2.058 166 N HA -0.262 4.480 4.740 0.004 0.000 0.191 166 N C 2.183 177.764 175.510 0.118 0.000 1.037 166 N CA 1.508 54.601 53.050 0.072 0.000 0.848 166 N CB -0.715 37.794 38.487 0.037 0.000 1.021 166 N HN 0.366 nan 8.380 nan 0.000 0.422 167 F N 1.978 121.943 119.950 0.024 0.000 2.063 167 F HA -0.216 4.314 4.527 0.004 0.000 0.298 167 F C 2.226 178.068 175.800 0.069 0.000 1.109 167 F CA 1.532 59.533 58.000 0.002 0.000 1.212 167 F CB -0.356 38.575 39.000 -0.116 0.000 0.973 167 F HN 0.052 nan 8.300 nan 0.000 0.480 168 L N -0.753 120.627 121.223 0.261 0.000 2.141 168 L HA -0.200 4.143 4.340 0.004 0.000 0.209 168 L C 2.290 179.356 176.870 0.328 0.000 1.094 168 L CA 1.562 56.577 54.840 0.291 0.000 0.763 168 L CB -1.168 41.024 42.059 0.222 0.000 0.908 168 L HN 0.180 nan 8.230 nan 0.000 0.437 169 T N -0.292 114.397 114.554 0.224 0.000 2.746 169 T HA -0.161 4.191 4.350 0.004 0.000 0.267 169 T C 1.907 176.629 174.700 0.036 0.000 1.039 169 T CA 1.229 63.409 62.100 0.133 0.000 1.142 169 T CB -0.045 68.861 68.868 0.063 0.000 0.866 169 T HN 0.320 nan 8.240 nan 0.000 0.444 170 K N 0.175 120.567 120.400 -0.013 0.000 2.116 170 K HA 0.071 4.393 4.320 0.004 0.000 0.203 170 K C 2.003 178.555 176.600 -0.080 0.000 1.052 170 K CA 0.740 56.983 56.287 -0.072 0.000 0.952 170 K CB -0.311 32.120 32.500 -0.116 0.000 0.729 170 K HN 0.284 nan 8.250 nan 0.000 0.446 171 F N 2.132 121.938 119.950 -0.240 0.000 2.171 171 F HA -0.128 4.401 4.527 0.004 0.000 0.300 171 F C 2.023 177.775 175.800 -0.080 0.000 1.090 171 F CA 1.310 59.232 58.000 -0.130 0.000 1.293 171 F CB -0.113 38.873 39.000 -0.023 0.000 1.013 171 F HN -0.097 nan 8.300 nan 0.000 0.486 172 M N -0.242 119.280 119.600 -0.130 0.000 2.539 172 M HA -0.187 4.295 4.480 0.004 0.000 0.261 172 M C 0.690 176.760 176.300 -0.383 0.000 1.069 172 M CA 1.205 56.061 55.300 -0.739 0.000 1.081 172 M CB -0.424 31.817 32.600 -0.600 0.000 1.412 172 M HN 0.070 nan 8.290 nan 0.000 0.482 173 D N 0.151 120.438 120.400 -0.189 0.000 2.339 173 D HA 0.036 4.679 4.640 0.004 0.000 0.217 173 D C 1.033 177.283 176.300 -0.082 0.000 1.050 173 D CA 0.458 54.401 54.000 -0.095 0.000 0.856 173 D CB 0.136 40.893 40.800 -0.072 0.000 0.922 173 D HN 0.358 nan 8.370 nan 0.000 0.518 174 T N -1.630 112.835 114.554 -0.148 0.000 2.874 174 T HA 0.150 4.502 4.350 0.004 0.000 0.281 174 T C 1.166 175.820 174.700 -0.076 0.000 0.994 174 T CA -0.495 61.513 62.100 -0.153 0.000 1.015 174 T CB 2.446 71.138 68.868 -0.293 0.000 1.028 174 T HN -0.298 nan 8.240 nan 0.000 0.523 175 Q N 0.579 120.342 119.800 -0.061 0.000 2.079 175 Q HA -0.026 4.316 4.340 0.004 0.000 0.200 175 Q C 2.030 178.009 176.000 -0.036 0.000 0.974 175 Q CA 1.623 57.408 55.803 -0.030 0.000 0.840 175 Q CB -1.157 27.570 28.738 -0.019 0.000 0.898 175 Q HN 0.659 nan 8.270 nan 0.000 0.430 176 V N 0.558 120.438 119.914 -0.057 0.000 2.282 176 V HA -0.318 3.805 4.120 0.004 0.000 0.249 176 V C 2.047 178.146 176.094 0.008 0.000 1.057 176 V CA 2.251 64.547 62.300 -0.008 0.000 1.032 176 V CB -0.992 30.866 31.823 0.058 0.000 0.645 176 V HN 0.516 nan 8.190 nan 0.000 0.447 177 Y N 0.792 120.939 120.300 -0.255 0.000 2.081 177 Y HA -0.325 4.227 4.550 0.004 0.000 0.280 177 Y C 2.810 178.700 175.900 -0.016 0.000 1.163 177 Y CA 2.164 60.221 58.100 -0.070 0.000 1.135 177 Y CB -0.202 38.137 38.460 -0.203 0.000 0.970 177 Y HN 0.176 nan 8.280 nan 0.000 0.498 178 Q N 0.524 120.247 119.800 -0.128 0.000 2.152 178 Q HA -0.201 4.141 4.340 0.004 0.000 0.206 178 Q C 1.733 177.631 176.000 -0.170 0.000 0.985 178 Q CA 1.887 57.590 55.803 -0.167 0.000 0.863 178 Q CB -0.525 28.191 28.738 -0.038 0.000 0.904 178 Q HN 0.646 nan 8.270 nan 0.000 0.422 179 D N -0.250 120.085 120.400 -0.108 0.000 2.149 179 D HA -0.048 4.594 4.640 0.004 0.000 0.201 179 D C 2.152 178.375 176.300 -0.128 0.000 0.972 179 D CA 0.425 54.386 54.000 -0.066 0.000 0.835 179 D CB -0.117 40.674 40.800 -0.014 0.000 0.966 179 D HN 0.214 nan 8.370 nan 0.000 0.476 180 L N 0.518 121.633 121.223 -0.179 0.000 2.017 180 L HA -0.154 4.188 4.340 0.004 0.000 0.208 180 L C 2.595 179.107 176.870 -0.597 0.000 1.073 180 L CA 0.727 55.369 54.840 -0.330 0.000 0.745 180 L CB -0.545 41.403 42.059 -0.185 0.000 0.894 180 L HN -0.078 nan 8.230 nan 0.000 0.432 181 V N 0.231 119.785 119.914 -0.601 0.000 2.287 181 V HA -0.352 3.770 4.120 0.004 0.000 0.248 181 V C 2.787 178.679 176.094 -0.337 0.000 1.053 181 V CA 1.971 63.968 62.300 -0.505 0.000 1.027 181 V CB -1.018 30.522 31.823 -0.471 0.000 0.646 181 V HN 0.512 nan 8.190 nan 0.000 0.447 182 A N -0.610 122.050 122.820 -0.265 0.000 1.883 182 A HA -0.298 4.025 4.320 0.004 0.000 0.217 182 A C 2.302 179.638 177.584 -0.413 0.000 1.186 182 A CA 2.115 54.025 52.037 -0.211 0.000 0.624 182 A CB -0.566 18.399 19.000 -0.058 0.000 0.822 182 A HN 0.634 nan 8.150 nan 0.000 0.444 183 E N -0.377 119.549 120.200 -0.457 0.000 2.077 183 E HA -0.267 4.086 4.350 0.004 0.000 0.193 183 E C 1.978 178.420 176.600 -0.265 0.000 0.989 183 E CA 1.375 57.485 56.400 -0.484 0.000 0.800 183 E CB -0.204 29.356 29.700 -0.232 0.000 0.746 183 E HN 0.612 nan 8.360 nan 0.000 0.452 184 N N 0.679 119.191 118.700 -0.313 0.000 2.104 184 N HA -0.168 4.575 4.740 0.004 0.000 0.190 184 N C 1.517 176.956 175.510 -0.118 0.000 1.024 184 N CA 1.716 54.632 53.050 -0.224 0.000 0.853 184 N CB -0.130 38.156 38.487 -0.334 0.000 1.008 184 N HN 0.168 nan 8.380 nan 0.000 0.424 185 N N -0.550 118.072 118.700 -0.129 0.000 2.120 185 N HA -0.184 4.559 4.740 0.004 0.000 0.188 185 N C 1.539 177.025 175.510 -0.040 0.000 1.024 185 N CA 0.882 53.891 53.050 -0.068 0.000 0.852 185 N CB -0.774 37.677 38.487 -0.060 0.000 1.003 185 N HN 0.438 nan 8.380 nan 0.000 0.424 186 Y N 2.011 122.203 120.300 -0.181 0.000 2.114 186 Y HA -0.210 4.342 4.550 0.004 0.000 0.282 186 Y C 2.169 178.062 175.900 -0.012 0.000 1.165 186 Y CA 1.411 59.440 58.100 -0.119 0.000 1.148 186 Y CB -0.502 37.791 38.460 -0.279 0.000 0.972 186 Y HN -0.177 nan 8.280 nan 0.000 0.504 187 V N 0.809 120.598 119.914 -0.208 0.000 2.358 187 V HA -0.308 3.814 4.120 0.004 0.000 0.246 187 V C 2.465 178.505 176.094 -0.090 0.000 1.047 187 V CA 2.097 64.279 62.300 -0.196 0.000 1.035 187 V CB -0.670 31.142 31.823 -0.018 0.000 0.658 187 V HN 0.495 nan 8.190 nan 0.000 0.452 188 I N 0.265 120.804 120.570 -0.053 0.000 2.208 188 I HA -0.249 3.923 4.170 0.004 0.000 0.245 188 I C 2.623 178.726 176.117 -0.022 0.000 1.097 188 I CA 1.908 63.200 61.300 -0.013 0.000 1.363 188 I CB -0.336 37.662 38.000 -0.004 0.000 1.051 188 I HN 0.373 nan 8.210 nan 0.000 0.413 189 E N 0.751 120.917 120.200 -0.058 0.000 2.072 189 E HA -0.262 4.091 4.350 0.004 0.000 0.190 189 E C 2.143 178.704 176.600 -0.066 0.000 0.982 189 E CA 1.386 57.753 56.400 -0.056 0.000 0.803 189 E CB -0.524 29.149 29.700 -0.045 0.000 0.755 189 E HN 0.457 nan 8.360 nan 0.000 0.453 190 Y N 1.361 121.507 120.300 -0.257 0.000 2.114 190 Y HA -0.236 4.317 4.550 0.004 0.000 0.282 190 Y C 1.889 177.835 175.900 0.076 0.000 1.165 190 Y CA 2.441 60.428 58.100 -0.188 0.000 1.148 190 Y CB -0.010 38.176 38.460 -0.458 0.000 0.972 190 Y HN 0.002 nan 8.280 nan 0.000 0.504 191 K N -0.414 120.086 120.400 0.166 0.000 2.148 191 K HA -0.183 4.140 4.320 0.004 0.000 0.204 191 K C 2.326 179.000 176.600 0.124 0.000 1.050 191 K CA 1.146 57.553 56.287 0.200 0.000 0.942 191 K CB -0.221 32.371 32.500 0.154 0.000 0.724 191 K HN 0.261 nan 8.250 nan 0.000 0.446 192 R N 1.421 121.941 120.500 0.034 0.000 2.083 192 R HA -0.131 4.212 4.340 0.004 0.000 0.237 192 R C 2.183 178.446 176.300 -0.061 0.000 1.137 192 R CA 1.299 57.394 56.100 -0.009 0.000 0.951 192 R CB -0.372 29.909 30.300 -0.032 0.000 0.851 192 R HN 0.144 nan 8.270 nan 0.000 0.434 193 L N -1.318 119.816 121.223 -0.149 0.000 2.189 193 L HA -0.202 4.141 4.340 0.004 0.000 0.214 193 L C 1.661 178.303 176.870 -0.381 0.000 1.097 193 L CA 1.368 56.014 54.840 -0.324 0.000 0.764 193 L CB -0.345 41.404 42.059 -0.515 0.000 0.900 193 L HN 0.344 nan 8.230 nan 0.000 0.436 194 W N -1.255 119.979 121.300 -0.110 0.000 3.177 194 W HA 0.169 4.832 4.660 0.004 0.000 0.309 194 W C 2.032 178.529 176.519 -0.037 0.000 1.224 194 W CA -0.491 56.820 57.345 -0.056 0.000 1.718 194 W CB 0.200 29.660 29.460 0.001 0.000 1.078 194 W HN -0.022 nan 8.180 nan 0.000 0.618 195 L N 1.542 122.845 121.223 0.134 0.000 2.261 195 L HA -0.253 4.090 4.340 0.004 0.000 0.216 195 L C 2.284 179.171 176.870 0.030 0.000 1.114 195 L CA 1.664 56.546 54.840 0.070 0.000 0.777 195 L CB -0.126 41.951 42.059 0.029 0.000 0.910 195 L HN 0.024 nan 8.230 nan 0.000 0.440 196 K N -0.162 120.241 120.400 0.005 0.000 2.098 196 K HA 0.181 4.503 4.320 0.004 0.000 0.203 196 K C 1.030 177.625 176.600 -0.010 0.000 1.051 196 K CA 0.533 56.805 56.287 -0.026 0.000 0.957 196 K CB -0.566 31.894 32.500 -0.066 0.000 0.738 196 K HN 0.141 nan 8.250 nan 0.000 0.447 197 A N 3.390 126.238 122.820 0.048 0.000 2.622 197 A HA -0.017 4.305 4.320 0.004 0.000 0.235 197 A C -1.237 176.358 177.584 0.018 0.000 1.013 197 A CA -0.728 51.372 52.037 0.106 0.000 0.765 197 A CB -0.226 18.973 19.000 0.332 0.000 0.921 197 A HN 0.319 nan 8.150 nan 0.000 0.506 198 P HA 0.018 nan 4.420 nan 0.000 0.221 198 P C -0.143 176.782 177.300 -0.625 0.000 1.150 198 P CA 1.196 64.132 63.100 -0.273 0.000 0.800 198 P CB 0.048 31.634 31.700 -0.191 0.000 0.787 199 F N -1.082 118.881 119.950 0.022 0.000 2.576 199 F HA 0.422 4.951 4.527 0.004 0.000 0.313 199 F C 0.660 176.445 175.800 -0.025 0.000 1.078 199 F CA -1.545 56.450 58.000 -0.008 0.000 0.921 199 F CB 1.310 40.297 39.000 -0.023 0.000 1.232 199 F HN -0.531 nan 8.300 nan 0.000 0.459 200 K N 3.783 124.260 120.400 0.128 0.000 2.472 200 K HA 0.127 4.449 4.320 0.004 0.000 0.280 200 K C -2.321 174.201 176.600 -0.129 0.000 1.028 200 K CA -0.885 55.398 56.287 -0.007 0.000 1.045 200 K CB 0.098 32.588 32.500 -0.016 0.000 0.902 200 K HN 0.194 nan 8.250 nan 0.000 0.478 201 P HA 0.095 nan 4.420 nan 0.000 0.276 201 P C -1.129 175.735 177.300 -0.727 0.000 1.230 201 P CA -0.302 62.374 63.100 -0.706 0.000 0.776 201 P CB 0.740 31.557 31.700 -1.472 0.000 0.888 202 N N 2.869 121.264 118.700 -0.508 0.000 2.437 202 N HA 0.243 4.985 4.740 0.004 0.000 0.259 202 N C -0.334 174.971 175.510 -0.340 0.000 0.983 202 N CA -0.220 52.616 53.050 -0.358 0.000 0.937 202 N CB 0.541 38.935 38.487 -0.154 0.000 1.122 202 N HN 0.324 nan 8.380 nan 0.000 0.499 203 F N 0.681 120.629 119.950 -0.004 0.000 2.399 203 F HA 0.264 4.793 4.527 0.004 0.000 0.342 203 F C 0.845 176.722 175.800 0.129 0.000 1.106 203 F CA -0.742 57.326 58.000 0.114 0.000 1.196 203 F CB 0.887 40.034 39.000 0.245 0.000 1.163 203 F HN 0.022 nan 8.300 nan 0.000 0.547 204 V N 1.852 121.995 119.914 0.382 0.000 2.409 204 V HA 0.527 4.649 4.120 0.004 0.000 0.291 204 V C -0.063 176.158 176.094 0.212 0.000 1.020 204 V CA -0.672 61.789 62.300 0.268 0.000 0.848 204 V CB 1.450 33.410 31.823 0.229 0.000 0.990 204 V HN 0.911 nan 8.190 nan 0.000 0.430 205 T N 1.639 116.255 114.554 0.103 0.000 2.926 205 T HA 0.890 5.242 4.350 0.004 0.000 0.289 205 T C -0.503 174.248 174.700 0.085 0.000 1.054 205 T CA -0.669 61.411 62.100 -0.033 0.000 1.015 205 T CB 2.040 70.757 68.868 -0.251 0.000 1.167 205 T HN 0.999 nan 8.240 nan 0.000 0.526 206 V N -1.567 118.371 119.914 0.039 0.000 2.962 206 V HA 0.850 4.972 4.120 0.004 0.000 0.313 206 V C -1.539 174.578 176.094 0.038 0.000 1.099 206 V CA -0.873 61.473 62.300 0.077 0.000 0.971 206 V CB 2.071 33.937 31.823 0.072 0.000 1.028 206 V HN 1.072 nan 8.190 nan 0.000 0.430 207 D N 1.132 121.559 120.400 0.045 0.000 2.559 207 D HA 0.783 5.425 4.640 0.004 0.000 0.250 207 D C -0.924 175.412 176.300 0.061 0.000 1.135 207 D CA -0.306 53.702 54.000 0.012 0.000 0.955 207 D CB 2.528 43.278 40.800 -0.084 0.000 1.442 207 D HN 1.129 nan 8.370 nan 0.000 0.471 208 A N 1.060 123.916 122.820 0.060 0.000 2.353 208 A HA 0.496 4.819 4.320 0.004 0.000 0.299 208 A C -1.376 176.284 177.584 0.126 0.000 1.089 208 A CA -0.618 51.524 52.037 0.175 0.000 0.736 208 A CB 1.088 20.132 19.000 0.074 0.000 1.195 208 A HN 0.319 nan 8.150 nan 0.000 0.447 209 L N 4.017 125.349 121.223 0.182 0.000 2.264 209 L HA 0.671 5.013 4.340 0.004 0.000 0.287 209 L C -1.160 175.858 176.870 0.247 0.000 1.039 209 L CA -0.230 54.685 54.840 0.126 0.000 0.829 209 L CB 1.058 43.142 42.059 0.040 0.000 1.211 209 L HN 0.339 nan 8.230 nan 0.000 0.427 210 V N 7.219 127.257 119.914 0.206 0.000 2.357 210 V HA 0.457 4.580 4.120 0.004 0.000 0.284 210 V C 0.139 176.448 176.094 0.359 0.000 1.018 210 V CA -0.333 62.141 62.300 0.289 0.000 0.841 210 V CB 1.305 33.227 31.823 0.164 0.000 0.991 210 V HN 0.623 nan 8.190 nan 0.000 0.437 211 I N 5.656 126.434 120.570 0.347 0.000 2.354 211 I HA 0.464 4.637 4.170 0.004 0.000 0.286 211 I C -0.618 175.664 176.117 0.274 0.000 1.007 211 I CA -0.627 60.857 61.300 0.306 0.000 1.167 211 I CB 1.831 39.937 38.000 0.176 0.000 1.320 211 I HN 0.279 nan 8.210 nan 0.000 0.458 212 V N 6.105 126.110 119.914 0.151 0.000 2.448 212 V HA 0.304 4.427 4.120 0.004 0.000 0.295 212 V C 0.106 176.189 176.094 -0.018 0.000 1.025 212 V CA -0.881 61.363 62.300 -0.094 0.000 0.859 212 V CB 1.402 32.846 31.823 -0.633 0.000 0.988 212 V HN 0.840 nan 8.190 nan 0.000 0.431 213 N N 4.036 122.783 118.700 0.078 0.000 2.686 213 N HA -0.207 4.535 4.740 0.004 0.000 0.261 213 N C 0.230 175.845 175.510 0.175 0.000 1.001 213 N CA 1.218 54.347 53.050 0.132 0.000 0.764 213 N CB -0.920 37.636 38.487 0.115 0.000 0.898 213 N HN 0.962 nan 8.380 nan 0.000 0.544 214 D N -2.182 118.273 120.400 0.093 0.000 2.811 214 D HA -0.230 4.412 4.640 0.004 0.000 0.231 214 D C -0.475 175.760 176.300 -0.109 0.000 1.157 214 D CA 1.181 55.181 54.000 0.000 0.000 0.716 214 D CB -1.369 39.397 40.800 -0.057 0.000 1.077 214 D HN 0.678 nan 8.370 nan 0.000 0.428 215 H N -0.580 118.537 119.070 0.079 0.000 2.505 215 H HA 0.533 5.091 4.556 0.003 0.000 0.338 215 H C 0.697 176.241 175.328 0.361 0.000 1.057 215 H CA -0.561 55.604 56.048 0.194 0.000 1.202 215 H CB 1.011 30.895 29.762 0.203 0.000 1.466 215 H HN 0.006 nan 8.280 nan 0.000 0.499 216 I N 3.310 124.096 120.570 0.360 0.000 2.441 216 I HA 0.007 4.179 4.170 0.004 0.000 0.287 216 I C -0.157 176.092 176.117 0.221 0.000 1.049 216 I CA -0.664 60.803 61.300 0.279 0.000 1.381 216 I CB 0.714 38.790 38.000 0.127 0.000 1.409 216 I HN 0.283 nan 8.210 nan 0.000 0.523 217 L N 8.513 129.732 121.223 -0.006 0.000 2.313 217 L HA 0.379 4.722 4.340 0.004 0.000 0.282 217 L C -0.427 176.341 176.870 -0.170 0.000 1.092 217 L CA 0.676 55.234 54.840 -0.470 0.000 0.831 217 L CB 0.119 41.713 42.059 -0.776 0.000 1.159 217 L HN 0.516 nan 8.230 nan 0.000 0.442 218 M N 6.092 125.635 119.600 -0.095 0.000 2.393 218 M HA 0.451 4.934 4.480 0.004 0.000 0.299 218 M C -0.626 175.802 176.300 0.213 0.000 1.103 218 M CA -1.023 54.343 55.300 0.109 0.000 0.910 218 M CB 2.128 34.863 32.600 0.225 0.000 1.659 218 M HN 0.425 nan 8.290 nan 0.000 0.445 219 V N 0.432 120.424 119.914 0.131 0.000 2.863 219 V HA 0.530 4.652 4.120 0.004 0.000 0.307 219 V C -0.527 175.471 176.094 -0.159 0.000 1.061 219 V CA -0.619 61.686 62.300 0.008 0.000 1.024 219 V CB 1.528 33.312 31.823 -0.065 0.000 1.049 219 V HN 1.018 nan 8.190 nan 0.000 0.471 220 Q N 2.288 121.773 119.800 -0.525 0.000 2.293 220 Q HA 0.472 4.815 4.340 0.004 0.000 0.261 220 Q C -0.527 175.174 176.000 -0.498 0.000 0.960 220 Q CA -0.764 54.484 55.803 -0.926 0.000 0.882 220 Q CB 1.460 29.338 28.738 -1.433 0.000 1.275 220 Q HN 0.835 nan 8.270 nan 0.000 0.445 221 R N 3.113 123.359 120.500 -0.424 0.000 2.340 221 R HA 0.096 4.438 4.340 0.004 0.000 0.300 221 R C 0.673 176.807 176.300 -0.277 0.000 1.069 221 R CA -0.112 55.815 56.100 -0.289 0.000 0.984 221 R CB 0.896 31.046 30.300 -0.250 0.000 1.003 221 R HN 0.641 nan 8.270 nan 0.000 0.459 222 K N 1.804 122.066 120.400 -0.229 0.000 2.137 222 K HA 0.049 4.372 4.320 0.004 0.000 0.202 222 K C 0.395 176.837 176.600 -0.264 0.000 1.052 222 K CA 0.869 57.027 56.287 -0.214 0.000 0.961 222 K CB 0.404 32.809 32.500 -0.157 0.000 0.741 222 K HN 0.641 nan 8.250 nan 0.000 0.452 223 A N -0.017 122.640 122.820 -0.272 0.000 2.344 223 A HA 0.451 4.773 4.320 0.004 0.000 0.307 223 A C -1.216 176.097 177.584 -0.451 0.000 1.151 223 A CA -0.656 51.169 52.037 -0.352 0.000 0.842 223 A CB 0.375 19.244 19.000 -0.218 0.000 1.350 223 A HN 0.342 nan 8.150 nan 0.000 0.459 224 H N 0.729 119.523 119.070 -0.460 0.000 2.615 224 H HA 0.385 4.943 4.556 0.004 0.000 0.363 224 H C -1.951 172.962 175.328 -0.692 0.000 1.148 224 H CA -0.576 55.066 56.048 -0.676 0.000 1.401 224 H CB 0.478 29.556 29.762 -1.140 0.000 1.461 224 H HN 0.505 nan 8.280 nan 0.000 0.588 225 P HA 0.145 nan 4.420 nan 0.000 0.278 225 P C 0.178 177.423 177.300 -0.093 0.000 1.266 225 P CA -0.363 62.680 63.100 -0.095 0.000 0.807 225 P CB 0.802 32.504 31.700 0.002 0.000 1.094 226 G N -0.282 108.494 108.800 -0.040 0.000 2.246 226 G HA2 -0.275 3.687 3.960 0.004 0.000 0.273 226 G HA3 -0.275 3.687 3.960 0.004 0.000 0.273 226 G C 0.203 175.024 174.900 -0.131 0.000 1.055 226 G CA 0.160 45.217 45.100 -0.071 0.000 0.851 226 G HN 0.759 nan 8.290 nan 0.000 0.500 227 K N 0.123 120.430 120.400 -0.155 0.000 2.489 227 K HA 0.236 4.559 4.320 0.004 0.000 0.278 227 K C 1.031 177.513 176.600 -0.196 0.000 1.000 227 K CA 0.599 56.734 56.287 -0.253 0.000 1.012 227 K CB 0.138 32.396 32.500 -0.403 0.000 0.903 227 K HN 0.257 nan 8.250 nan 0.000 0.485 228 D N 0.716 120.970 120.400 -0.242 0.000 2.978 228 D HA -0.220 4.423 4.640 0.004 0.000 0.205 228 D C -0.174 175.955 176.300 -0.286 0.000 1.093 228 D CA 1.088 54.937 54.000 -0.251 0.000 1.006 228 D CB -1.076 39.630 40.800 -0.156 0.000 1.116 228 D HN 0.378 nan 8.370 nan 0.000 0.419 229 L N -0.919 120.155 121.223 -0.248 0.000 2.439 229 L HA 0.445 4.787 4.340 0.004 0.000 0.259 229 L C 0.640 177.308 176.870 -0.337 0.000 1.129 229 L CA -0.750 53.976 54.840 -0.189 0.000 0.803 229 L CB 0.415 42.431 42.059 -0.073 0.000 1.161 229 L HN -0.131 nan 8.230 nan 0.000 0.462 230 W N 0.814 122.086 121.300 -0.046 0.000 2.365 230 W HA 0.611 5.273 4.660 0.004 0.000 0.316 230 W C 0.051 176.539 176.519 -0.052 0.000 1.164 230 W CA -0.028 57.295 57.345 -0.036 0.000 1.204 230 W CB 1.286 30.743 29.460 -0.004 0.000 1.213 230 W HN 0.457 nan 8.180 nan 0.000 0.539 231 A N 2.954 125.869 122.820 0.159 0.000 2.556 231 A HA 0.717 5.040 4.320 0.004 0.000 0.294 231 A C -1.123 176.608 177.584 0.244 0.000 1.091 231 A CA -0.987 51.126 52.037 0.127 0.000 0.704 231 A CB 0.955 19.897 19.000 -0.097 0.000 1.300 231 A HN 0.605 nan 8.150 nan 0.000 0.406 232 L N 2.076 123.537 121.223 0.397 0.000 2.485 232 L HA 0.217 4.560 4.340 0.004 0.000 0.275 232 L C -1.803 175.132 176.870 0.109 0.000 1.207 232 L CA -1.210 53.727 54.840 0.161 0.000 0.855 232 L CB 0.175 42.239 42.059 0.008 0.000 1.114 232 L HN 0.475 nan 8.230 nan 0.000 0.485 233 P HA 0.266 nan 4.420 nan 0.000 0.269 233 P C -0.104 177.195 177.300 -0.001 0.000 1.209 233 P CA 0.061 63.154 63.100 -0.011 0.000 0.776 233 P CB 1.162 32.820 31.700 -0.070 0.000 0.876 234 G N -0.438 108.360 108.800 -0.002 0.000 2.321 234 G HA2 0.548 4.510 3.960 0.004 0.000 0.298 234 G HA3 0.548 4.510 3.960 0.004 0.000 0.298 234 G C -1.062 173.829 174.900 -0.015 0.000 1.385 234 G CA 0.098 45.199 45.100 0.001 0.000 0.856 234 G HN 0.797 nan 8.290 nan 0.000 0.584 235 G N -1.725 107.051 108.800 -0.040 0.000 2.323 235 G HA2 0.563 4.525 3.960 0.004 0.000 0.291 235 G HA3 0.563 4.525 3.960 0.004 0.000 0.291 235 G C -1.321 173.532 174.900 -0.080 0.000 1.278 235 G CA -0.772 44.285 45.100 -0.073 0.000 0.860 235 G HN 0.865 nan 8.290 nan 0.000 0.504 236 F N 0.194 120.190 119.950 0.077 0.000 2.471 236 F HA 0.469 4.998 4.527 0.005 0.000 0.353 236 F C 0.917 176.773 175.800 0.095 0.000 1.113 236 F CA -0.164 57.896 58.000 0.100 0.000 1.262 236 F CB 1.267 40.336 39.000 0.114 0.000 1.146 236 F HN 0.370 nan 8.300 nan 0.000 0.578 237 L N 4.488 125.872 121.223 0.268 0.000 2.367 237 L HA 0.239 4.581 4.340 0.004 0.000 0.275 237 L C -0.062 176.927 176.870 0.199 0.000 1.129 237 L CA -0.013 54.936 54.840 0.181 0.000 0.839 237 L CB 0.133 42.268 42.059 0.127 0.000 1.133 237 L HN 0.467 nan 8.230 nan 0.000 0.453 238 E N 3.215 123.502 120.200 0.145 0.000 2.280 238 E HA 0.167 4.520 4.350 0.004 0.000 0.261 238 E C 0.575 177.234 176.600 0.098 0.000 1.088 238 E CA -0.382 56.093 56.400 0.126 0.000 0.915 238 E CB 1.140 30.903 29.700 0.106 0.000 1.141 238 E HN 0.790 nan 8.360 nan 0.000 0.433 239 C N 0.479 119.831 119.300 0.088 0.000 2.481 239 C HA -0.067 4.395 4.460 0.004 0.000 0.275 239 C C 1.284 176.307 174.990 0.055 0.000 1.419 239 C CA 0.666 59.727 59.018 0.072 0.000 1.773 239 C CB -0.781 27.002 27.740 0.071 0.000 1.862 239 C HN 0.676 nan 8.230 nan 0.000 0.530 240 D N 0.690 121.123 120.400 0.055 0.000 2.395 240 D HA 0.023 4.666 4.640 0.004 0.000 0.213 240 D C 0.334 176.661 176.300 0.045 0.000 1.110 240 D CA 0.059 54.086 54.000 0.046 0.000 0.835 240 D CB -0.415 40.411 40.800 0.044 0.000 0.965 240 D HN 0.729 nan 8.370 nan 0.000 0.505 241 E N -0.130 120.098 120.200 0.047 0.000 2.256 241 E HA 0.411 4.763 4.350 0.004 0.000 0.267 241 E C -0.192 176.425 176.600 0.028 0.000 0.892 241 E CA -0.982 55.445 56.400 0.044 0.000 0.775 241 E CB 1.318 31.051 29.700 0.055 0.000 1.207 241 E HN -0.013 nan 8.360 nan 0.000 0.420 242 T N -0.287 114.280 114.554 0.021 0.000 2.748 242 T HA 0.127 4.479 4.350 0.004 0.000 0.304 242 T C 1.334 176.026 174.700 -0.013 0.000 1.041 242 T CA -0.371 61.729 62.100 -0.000 0.000 1.033 242 T CB 0.401 69.271 68.868 0.003 0.000 0.995 242 T HN 0.561 nan 8.240 nan 0.000 0.536 243 I N 1.243 121.779 120.570 -0.058 0.000 2.252 243 I HA -0.079 4.094 4.170 0.004 0.000 0.245 243 I C 2.997 179.100 176.117 -0.023 0.000 1.102 243 I CA 1.554 62.801 61.300 -0.089 0.000 1.385 243 I CB -0.851 37.007 38.000 -0.238 0.000 1.064 243 I HN 0.896 nan 8.210 nan 0.000 0.414 244 A N 0.221 123.037 122.820 -0.006 0.000 1.917 244 A HA -0.306 4.016 4.320 0.004 0.000 0.219 244 A C 2.247 179.859 177.584 0.046 0.000 1.182 244 A CA 1.920 53.977 52.037 0.032 0.000 0.633 244 A CB -0.687 18.331 19.000 0.030 0.000 0.819 244 A HN 0.499 nan 8.150 nan 0.000 0.448 245 Q N -0.833 118.989 119.800 0.037 0.000 2.079 245 Q HA -0.023 4.319 4.340 0.004 0.000 0.200 245 Q C 2.458 178.483 176.000 0.043 0.000 0.974 245 Q CA 1.251 57.080 55.803 0.044 0.000 0.840 245 Q CB -0.397 28.375 28.738 0.058 0.000 0.898 245 Q HN 0.683 nan 8.270 nan 0.000 0.430 246 A N 1.105 123.949 122.820 0.041 0.000 1.908 246 A HA -0.200 4.123 4.320 0.004 0.000 0.218 246 A C 2.064 179.671 177.584 0.038 0.000 1.181 246 A CA 1.275 53.341 52.037 0.047 0.000 0.627 246 A CB -0.725 18.302 19.000 0.044 0.000 0.818 246 A HN 0.320 nan 8.150 nan 0.000 0.445 247 I N -0.255 120.340 120.570 0.041 0.000 2.208 247 I HA -0.242 3.930 4.170 0.004 0.000 0.245 247 I C 2.163 178.263 176.117 -0.028 0.000 1.097 247 I CA 0.980 62.311 61.300 0.052 0.000 1.363 247 I CB -0.250 37.832 38.000 0.137 0.000 1.051 247 I HN 0.265 nan 8.210 nan 0.000 0.413 248 I N 0.394 120.929 120.570 -0.058 0.000 2.333 248 I HA -0.198 3.974 4.170 0.004 0.000 0.246 248 I C 2.632 178.689 176.117 -0.100 0.000 1.106 248 I CA 1.238 62.414 61.300 -0.207 0.000 1.411 248 I CB -1.243 36.616 38.000 -0.234 0.000 1.082 248 I HN 0.284 nan 8.210 nan 0.000 0.420 249 R N 1.097 121.617 120.500 0.033 0.000 2.096 249 R HA -0.202 4.140 4.340 0.004 0.000 0.240 249 R C 2.032 178.384 176.300 0.087 0.000 1.139 249 R CA 1.636 57.809 56.100 0.121 0.000 0.952 249 R CB 0.001 30.368 30.300 0.112 0.000 0.854 249 R HN 0.307 nan 8.270 nan 0.000 0.436 250 E N 0.663 120.880 120.200 0.028 0.000 2.107 250 E HA -0.171 4.182 4.350 0.004 0.000 0.191 250 E C 2.024 178.600 176.600 -0.041 0.000 0.982 250 E CA 0.704 57.113 56.400 0.014 0.000 0.809 250 E CB -0.299 29.410 29.700 0.016 0.000 0.756 250 E HN 0.249 nan 8.360 nan 0.000 0.459 251 L N 0.625 121.765 121.223 -0.138 0.000 1.971 251 L HA -0.210 4.133 4.340 0.004 0.000 0.215 251 L C 2.215 178.942 176.870 -0.240 0.000 1.072 251 L CA 1.793 56.470 54.840 -0.271 0.000 0.758 251 L CB -0.977 40.777 42.059 -0.508 0.000 0.889 251 L HN 0.020 nan 8.230 nan 0.000 0.433 252 F N 0.077 120.001 119.950 -0.044 0.000 2.069 252 F HA -0.237 4.292 4.527 0.003 0.000 0.298 252 F C 2.497 178.294 175.800 -0.005 0.000 1.113 252 F CA 1.633 59.626 58.000 -0.012 0.000 1.214 252 F CB -0.521 38.497 39.000 0.030 0.000 0.978 252 F HN 0.185 nan 8.300 nan 0.000 0.474 253 E N -0.051 120.255 120.200 0.177 0.000 2.147 253 E HA -0.256 4.096 4.350 0.004 0.000 0.199 253 E C 1.818 178.451 176.600 0.055 0.000 1.005 253 E CA 1.782 58.243 56.400 0.102 0.000 0.810 253 E CB -0.248 29.499 29.700 0.079 0.000 0.736 253 E HN 0.605 nan 8.360 nan 0.000 0.460 254 E N -1.052 119.162 120.200 0.023 0.000 2.340 254 E HA -0.018 4.334 4.350 0.004 0.000 0.198 254 E C 1.779 178.363 176.600 -0.026 0.000 0.961 254 E CA 1.174 57.567 56.400 -0.011 0.000 0.905 254 E CB 0.598 30.279 29.700 -0.032 0.000 0.884 254 E HN 0.242 nan 8.360 nan 0.000 0.491 255 T N -2.419 112.119 114.554 -0.027 0.000 2.975 255 T HA 0.060 4.412 4.350 0.004 0.000 0.257 255 T C 0.642 175.353 174.700 0.018 0.000 1.003 255 T CA -0.314 61.757 62.100 -0.049 0.000 0.932 255 T CB 0.042 68.829 68.868 -0.134 0.000 1.087 255 T HN -0.057 nan 8.240 nan 0.000 0.512 256 N N 1.609 120.366 118.700 0.096 0.000 2.686 256 N HA -0.166 4.577 4.740 0.004 0.000 0.249 256 N C 0.145 175.778 175.510 0.206 0.000 1.082 256 N CA 0.584 53.738 53.050 0.174 0.000 0.725 256 N CB -1.553 36.994 38.487 0.099 0.000 1.009 256 N HN 0.680 nan 8.380 nan 0.000 0.545 257 I N 1.134 121.819 120.570 0.191 0.000 2.996 257 I HA -0.199 3.974 4.170 0.004 0.000 0.310 257 I C 0.911 177.195 176.117 0.277 0.000 1.225 257 I CA 0.476 61.878 61.300 0.169 0.000 1.442 257 I CB 0.245 38.252 38.000 0.012 0.000 1.334 257 I HN 0.080 nan 8.210 nan 0.000 0.550 258 N N 8.324 127.144 118.700 0.201 0.000 2.807 258 N HA 0.409 5.152 4.740 0.004 0.000 0.259 258 N C -1.390 174.228 175.510 0.180 0.000 1.149 258 N CA -0.029 53.126 53.050 0.175 0.000 1.042 258 N CB -0.005 38.559 38.487 0.127 0.000 1.367 258 N HN 0.504 nan 8.380 nan 0.000 0.516 259 L N 0.075 121.446 121.223 0.247 0.000 2.568 259 L HA 0.522 4.864 4.340 0.004 0.000 0.257 259 L C -0.012 177.058 176.870 0.334 0.000 1.024 259 L CA -0.975 54.001 54.840 0.227 0.000 0.854 259 L CB 2.227 44.337 42.059 0.086 0.000 1.460 259 L HN 0.291 nan 8.230 nan 0.000 0.409 260 T N -5.050 109.689 114.554 0.308 0.000 2.948 260 T HA 0.365 4.718 4.350 0.004 0.000 0.285 260 T C 0.902 175.868 174.700 0.443 0.000 1.019 260 T CA -0.597 61.686 62.100 0.305 0.000 1.013 260 T CB 1.288 70.268 68.868 0.188 0.000 1.117 260 T HN 0.578 nan 8.240 nan 0.000 0.533 261 H N 0.159 119.362 119.070 0.222 0.000 2.319 261 H HA -0.123 4.435 4.556 0.004 0.000 0.299 261 H C 2.279 177.718 175.328 0.185 0.000 1.092 261 H CA 1.914 58.099 56.048 0.227 0.000 1.302 261 H CB 0.288 30.151 29.762 0.169 0.000 1.373 261 H HN 0.918 nan 8.280 nan 0.000 0.497 262 E N 1.404 121.777 120.200 0.288 0.000 2.150 262 E HA -0.194 4.159 4.350 0.004 0.000 0.193 262 E C 1.948 178.682 176.600 0.224 0.000 0.985 262 E CA 0.952 57.479 56.400 0.212 0.000 0.814 262 E CB -0.067 29.730 29.700 0.162 0.000 0.752 262 E HN 0.509 nan 8.360 nan 0.000 0.466 263 Q N 0.226 120.190 119.800 0.274 0.000 2.167 263 Q HA -0.068 4.274 4.340 0.004 0.000 0.202 263 Q C 2.277 178.492 176.000 0.358 0.000 0.970 263 Q CA 1.341 57.350 55.803 0.342 0.000 0.855 263 Q CB 0.036 29.011 28.738 0.396 0.000 0.911 263 Q HN 0.388 nan 8.270 nan 0.000 0.438 264 L N -0.423 120.986 121.223 0.310 0.000 2.131 264 L HA -0.059 4.284 4.340 0.004 0.000 0.206 264 L C 2.427 179.465 176.870 0.281 0.000 1.087 264 L CA 0.787 55.782 54.840 0.258 0.000 0.767 264 L CB -0.457 41.590 42.059 -0.021 0.000 0.917 264 L HN 0.152 nan 8.230 nan 0.000 0.441 265 A N 0.334 123.285 122.820 0.218 0.000 1.978 265 A HA -0.177 4.145 4.320 0.004 0.000 0.220 265 A C 2.222 179.865 177.584 0.097 0.000 1.170 265 A CA 1.614 53.751 52.037 0.168 0.000 0.636 265 A CB -0.675 18.410 19.000 0.143 0.000 0.810 265 A HN 0.386 nan 8.150 nan 0.000 0.448 266 I N -0.585 120.038 120.570 0.089 0.000 2.286 266 I HA -0.168 4.004 4.170 0.004 0.000 0.245 266 I C 2.760 178.834 176.117 -0.072 0.000 1.104 266 I CA 0.952 62.271 61.300 0.031 0.000 1.397 266 I CB -0.229 37.818 38.000 0.079 0.000 1.072 266 I HN 0.309 nan 8.210 nan 0.000 0.417 267 A N 0.427 123.140 122.820 -0.178 0.000 2.168 267 A HA -0.116 4.206 4.320 0.004 0.000 0.215 267 A C 1.364 178.803 177.584 -0.241 0.000 1.152 267 A CA 0.325 52.085 52.037 -0.462 0.000 0.716 267 A CB -0.395 17.793 19.000 -1.352 0.000 0.794 267 A HN 0.266 nan 8.150 nan 0.000 0.465 268 K N 0.659 120.993 120.400 -0.111 0.000 2.383 268 K HA 0.095 4.418 4.320 0.004 0.000 0.286 268 K C 0.669 177.106 176.600 -0.272 0.000 1.051 268 K CA -0.311 55.782 56.287 -0.324 0.000 0.974 268 K CB 0.341 32.664 32.500 -0.295 0.000 0.968 268 K HN 0.161 nan 8.250 nan 0.000 0.475 269 R N 2.071 122.386 120.500 -0.308 0.000 2.156 269 R HA 0.079 4.421 4.340 0.004 0.000 0.207 269 R C 0.615 176.805 176.300 -0.184 0.000 1.040 269 R CA 0.733 56.712 56.100 -0.201 0.000 1.013 269 R CB -0.524 29.677 30.300 -0.164 0.000 0.931 269 R HN 0.890 nan 8.270 nan 0.000 0.465 270 c N -2.106 116.352 118.600 -0.238 0.000 3.034 270 c HA 0.475 5.047 4.570 0.004 0.000 0.336 270 c C -1.566 172.406 174.090 -0.197 0.000 1.304 270 c CA -1.194 55.029 56.329 -0.177 0.000 1.197 270 c CB 1.360 43.795 42.510 -0.125 0.000 1.373 270 c HN 0.291 nan 8.230 nan 0.000 0.459 271 E N 0.765 120.887 120.200 -0.129 0.000 2.238 271 E HA 0.691 5.044 4.350 0.004 0.000 0.267 271 E C -0.971 175.578 176.600 -0.086 0.000 0.887 271 E CA -0.603 55.747 56.400 -0.084 0.000 0.769 271 E CB 1.960 31.638 29.700 -0.036 0.000 1.187 271 E HN 0.555 nan 8.360 nan 0.000 0.416 272 K N 1.187 121.537 120.400 -0.084 0.000 2.375 272 K HA 0.500 4.823 4.320 0.004 0.000 0.249 272 K C -1.210 175.138 176.600 -0.421 0.000 0.942 272 K CA -0.880 55.240 56.287 -0.278 0.000 0.806 272 K CB 2.455 34.747 32.500 -0.346 0.000 1.227 272 K HN 0.192 nan 8.250 nan 0.000 0.430 273 V N 3.118 122.652 119.914 -0.633 0.000 2.439 273 V HA 0.384 4.506 4.120 0.004 0.000 0.282 273 V C -0.910 174.612 176.094 -0.955 0.000 1.039 273 V CA -0.532 61.376 62.300 -0.654 0.000 0.913 273 V CB 0.403 31.932 31.823 -0.490 0.000 0.983 273 V HN 0.519 nan 8.190 nan 0.000 0.460 274 F N 3.981 123.762 119.950 -0.282 0.000 2.403 274 F HA 0.451 4.980 4.527 0.003 0.000 0.355 274 F C 0.462 176.266 175.800 0.006 0.000 1.119 274 F CA -0.822 57.026 58.000 -0.253 0.000 1.007 274 F CB 1.591 40.395 39.000 -0.326 0.000 1.194 274 F HN 0.646 nan 8.300 nan 0.000 0.443 275 D N 1.467 122.025 120.400 0.263 0.000 2.620 275 D HA 0.002 4.645 4.640 0.004 0.000 0.260 275 D C -0.325 176.112 176.300 0.228 0.000 1.367 275 D CA -0.328 53.779 54.000 0.177 0.000 0.805 275 D CB -0.749 40.077 40.800 0.043 0.000 1.096 275 D HN 0.341 nan 8.370 nan 0.000 0.488 276 Y N 2.754 123.205 120.300 0.251 0.000 2.745 276 Y HA 0.175 4.728 4.550 0.004 0.000 0.335 276 Y C -1.408 174.421 175.900 -0.117 0.000 1.212 276 Y CA -1.475 56.585 58.100 -0.067 0.000 1.535 276 Y CB 0.856 39.091 38.460 -0.375 0.000 1.220 276 Y HN -0.160 nan 8.280 nan 0.000 0.531 277 P HA -0.141 nan 4.420 nan 0.000 0.218 277 P C 0.252 177.249 177.300 -0.505 0.000 1.148 277 P CA 1.652 64.480 63.100 -0.452 0.000 0.822 277 P CB 0.362 31.836 31.700 -0.375 0.000 0.784 278 D N -1.032 118.810 120.400 -0.930 0.000 2.370 278 D HA 0.029 4.671 4.640 0.004 0.000 0.230 278 D C 1.728 177.886 176.300 -0.236 0.000 1.143 278 D CA 0.050 53.740 54.000 -0.516 0.000 0.834 278 D CB -0.259 40.286 40.800 -0.427 0.000 0.944 278 D HN 0.361 nan 8.370 nan 0.000 0.504 279 R N -0.351 120.080 120.500 -0.115 0.000 2.115 279 R HA -0.003 4.339 4.340 0.004 0.000 0.230 279 R C 0.960 177.347 176.300 0.146 0.000 1.111 279 R CA 0.570 56.772 56.100 0.170 0.000 0.976 279 R CB -0.013 30.482 30.300 0.325 0.000 0.870 279 R HN -0.072 nan 8.270 nan 0.000 0.445 280 S N 0.216 115.964 115.700 0.081 0.000 2.482 280 S HA 0.274 4.747 4.470 0.004 0.000 0.303 280 S C 0.957 175.590 174.600 0.054 0.000 1.091 280 S CA -0.619 57.624 58.200 0.073 0.000 1.057 280 S CB 2.075 65.312 63.200 0.061 0.000 1.031 280 S HN 0.199 nan 8.310 nan 0.000 0.485 281 V N 4.247 124.195 119.914 0.056 0.000 2.720 281 V HA -0.033 4.090 4.120 0.004 0.000 0.256 281 V C 2.148 178.273 176.094 0.053 0.000 1.082 281 V CA 1.382 63.716 62.300 0.057 0.000 1.101 281 V CB -0.872 30.989 31.823 0.063 0.000 0.693 281 V HN 0.861 nan 8.190 nan 0.000 0.479 282 R N 1.237 121.751 120.500 0.023 0.000 2.152 282 R HA 0.301 4.644 4.340 0.004 0.000 0.232 282 R C 1.140 177.524 176.300 0.140 0.000 1.117 282 R CA 1.064 57.138 56.100 -0.043 0.000 0.981 282 R CB -0.207 29.912 30.300 -0.302 0.000 0.870 282 R HN 0.790 nan 8.270 nan 0.000 0.451 283 G N -0.635 108.269 108.800 0.173 0.000 2.357 283 G HA2 -0.097 3.866 3.960 0.004 0.000 0.289 283 G HA3 -0.097 3.866 3.960 0.004 0.000 0.289 283 G C -1.609 173.427 174.900 0.228 0.000 1.302 283 G CA -0.971 44.282 45.100 0.255 0.000 0.936 283 G HN 0.021 nan 8.290 nan 0.000 0.513 284 R N 0.920 121.508 120.500 0.146 0.000 2.288 284 R HA 0.515 4.858 4.340 0.004 0.000 0.330 284 R C -0.724 175.671 176.300 0.158 0.000 1.069 284 R CA 0.331 56.465 56.100 0.057 0.000 0.941 284 R CB -0.501 29.765 30.300 -0.056 0.000 0.998 284 R HN 0.543 nan 8.270 nan 0.000 0.452 285 T N 6.231 120.879 114.554 0.157 0.000 2.840 285 T HA 0.454 4.807 4.350 0.004 0.000 0.287 285 T C 0.248 175.022 174.700 0.122 0.000 0.991 285 T CA -0.455 61.764 62.100 0.198 0.000 0.964 285 T CB 1.214 70.179 68.868 0.163 0.000 0.954 285 T HN 0.432 nan 8.240 nan 0.000 0.438 286 I N 2.176 122.813 120.570 0.112 0.000 2.392 286 I HA 0.487 4.659 4.170 0.004 0.000 0.295 286 I C 0.444 176.602 176.117 0.068 0.000 0.985 286 I CA -0.427 60.911 61.300 0.064 0.000 1.221 286 I CB 1.660 39.670 38.000 0.016 0.000 1.366 286 I HN 0.463 nan 8.210 nan 0.000 0.467 287 S N 4.826 120.554 115.700 0.047 0.000 2.482 287 S HA 0.472 4.945 4.470 0.004 0.000 0.303 287 S C -0.784 173.815 174.600 -0.001 0.000 1.091 287 S CA -0.596 57.652 58.200 0.079 0.000 1.057 287 S CB 0.543 63.804 63.200 0.102 0.000 1.031 287 S HN 0.476 nan 8.310 nan 0.000 0.485 288 H N 2.855 121.967 119.070 0.070 0.000 2.504 288 H HA 0.462 5.020 4.556 0.003 0.000 0.322 288 H C -0.927 174.438 175.328 0.061 0.000 1.055 288 H CA -0.573 55.503 56.048 0.046 0.000 1.231 288 H CB 1.224 30.994 29.762 0.012 0.000 1.417 288 H HN 0.258 nan 8.280 nan 0.000 0.472 289 V N 1.629 121.652 119.914 0.182 0.000 2.443 289 V HA 0.422 4.544 4.120 0.004 0.000 0.293 289 V C 0.812 176.939 176.094 0.055 0.000 1.021 289 V CA -0.453 61.920 62.300 0.122 0.000 0.848 289 V CB 1.363 33.259 31.823 0.122 0.000 0.998 289 V HN 1.136 nan 8.190 nan 0.000 0.424 290 G N 3.923 112.701 108.800 -0.036 0.000 2.325 290 G HA2 -0.143 3.820 3.960 0.004 0.000 0.248 290 G HA3 -0.143 3.820 3.960 0.004 0.000 0.248 290 G C -0.817 174.012 174.900 -0.120 0.000 1.108 290 G CA 0.077 45.170 45.100 -0.012 0.000 0.881 290 G HN 0.908 nan 8.290 nan 0.000 0.494 291 L N 0.623 121.614 121.223 -0.387 0.000 2.272 291 L HA 0.908 5.251 4.340 0.004 0.000 0.289 291 L C -0.793 175.748 176.870 -0.548 0.000 1.032 291 L CA -1.362 53.305 54.840 -0.289 0.000 0.810 291 L CB 0.480 42.443 42.059 -0.161 0.000 1.205 291 L HN 0.113 nan 8.230 nan 0.000 0.422 292 F N 4.826 124.744 119.950 -0.053 0.000 2.536 292 F HA 0.586 5.116 4.527 0.004 0.000 0.322 292 F C -0.485 175.231 175.800 -0.139 0.000 1.144 292 F CA -0.923 57.004 58.000 -0.121 0.000 0.924 292 F CB 2.026 41.004 39.000 -0.037 0.000 1.181 292 F HN 0.068 nan 8.300 nan 0.000 0.438 293 V N 4.049 123.861 119.914 -0.170 0.000 2.407 293 V HA 0.405 4.527 4.120 0.004 0.000 0.291 293 V C -0.896 174.966 176.094 -0.387 0.000 1.018 293 V CA -0.846 61.364 62.300 -0.150 0.000 0.842 293 V CB 1.374 33.143 31.823 -0.090 0.000 0.996 293 V HN 0.501 nan 8.190 nan 0.000 0.426 294 F N 2.725 122.617 119.950 -0.097 0.000 2.347 294 F HA 0.508 5.039 4.527 0.007 0.000 0.366 294 F C 0.416 176.204 175.800 -0.020 0.000 1.107 294 F CA -0.556 57.333 58.000 -0.185 0.000 1.058 294 F CB 1.174 39.819 39.000 -0.593 0.000 1.236 294 F HN 0.408 nan 8.300 nan 0.000 0.456 295 D N 3.152 123.672 120.400 0.200 0.000 2.193 295 D HA 0.159 4.802 4.640 0.004 0.000 0.249 295 D C -0.093 176.360 176.300 0.255 0.000 1.034 295 D CA -0.047 54.063 54.000 0.183 0.000 0.902 295 D CB 1.119 41.984 40.800 0.109 0.000 1.182 295 D HN 0.461 nan 8.370 nan 0.000 0.436 296 Q N 0.493 120.406 119.800 0.189 0.000 2.426 296 Q HA -0.231 4.111 4.340 0.004 0.000 0.359 296 Q C -0.608 175.526 176.000 0.224 0.000 1.381 296 Q CA 0.725 56.623 55.803 0.158 0.000 1.060 296 Q CB -1.365 27.434 28.738 0.101 0.000 1.253 296 Q HN 0.575 nan 8.270 nan 0.000 0.363 297 W N 2.326 123.639 121.300 0.021 0.000 2.438 297 W HA 0.192 4.851 4.660 -0.002 0.000 0.324 297 W C -1.573 174.920 176.519 -0.044 0.000 1.119 297 W CA -2.003 55.344 57.345 0.004 0.000 1.221 297 W CB 1.022 30.475 29.460 -0.011 0.000 1.253 297 W HN 0.105 nan 8.180 nan 0.000 0.555 298 P HA -0.142 nan 4.420 nan 0.000 0.215 298 P C 0.156 177.372 177.300 -0.138 0.000 1.153 298 P CA 1.490 64.440 63.100 -0.250 0.000 0.853 298 P CB 0.326 31.814 31.700 -0.353 0.000 0.788 299 S N -2.062 113.572 115.700 -0.110 0.000 2.607 299 S HA 0.483 4.956 4.470 0.004 0.000 0.273 299 S C -0.640 173.949 174.600 -0.019 0.000 1.148 299 S CA -1.057 57.108 58.200 -0.058 0.000 0.833 299 S CB 0.920 64.079 63.200 -0.068 0.000 1.130 299 S HN -0.076 nan 8.310 nan 0.000 0.470 300 L N 2.046 123.131 121.223 -0.230 0.000 2.500 300 L HA 0.316 4.659 4.340 0.004 0.000 0.272 300 L C -2.142 174.587 176.870 -0.235 0.000 1.149 300 L CA -1.441 53.066 54.840 -0.555 0.000 0.897 300 L CB -0.336 41.143 42.059 -0.966 0.000 1.178 300 L HN 0.499 nan 8.230 nan 0.000 0.473 301 P HA -0.053 nan 4.420 nan 0.000 0.267 301 P C -0.324 177.152 177.300 0.293 0.000 1.201 301 P CA -0.132 63.056 63.100 0.146 0.000 0.775 301 P CB 0.480 32.276 31.700 0.161 0.000 0.854 302 E N 2.154 122.474 120.200 0.201 0.000 2.373 302 E HA 0.302 4.654 4.350 0.004 0.000 0.267 302 E C -0.418 176.290 176.600 0.179 0.000 1.032 302 E CA -0.351 56.158 56.400 0.183 0.000 0.889 302 E CB 0.204 29.971 29.700 0.113 0.000 0.984 302 E HN 0.339 nan 8.360 nan 0.000 0.425 303 I N 1.498 122.152 120.570 0.140 0.000 2.802 303 I HA 0.526 4.698 4.170 0.004 0.000 0.298 303 I C -1.305 174.836 176.117 0.040 0.000 1.176 303 I CA -1.142 60.197 61.300 0.065 0.000 1.025 303 I CB 2.193 40.169 38.000 -0.040 0.000 1.243 303 I HN 0.429 nan 8.210 nan 0.000 0.424 304 N N 3.718 122.433 118.700 0.025 0.000 2.324 304 N HA 0.491 5.234 4.740 0.004 0.000 0.285 304 N C -0.945 174.565 175.510 -0.000 0.000 1.076 304 N CA -0.571 52.488 53.050 0.014 0.000 0.864 304 N CB 2.224 40.726 38.487 0.024 0.000 1.632 304 N HN 0.957 nan 8.380 nan 0.000 0.478 305 A N 1.049 123.862 122.820 -0.013 0.000 2.546 305 A HA 0.547 4.870 4.320 0.004 0.000 0.243 305 A C 0.290 177.863 177.584 -0.018 0.000 1.063 305 A CA 0.584 52.605 52.037 -0.027 0.000 0.757 305 A CB -0.592 18.384 19.000 -0.041 0.000 0.991 305 A HN 1.154 nan 8.150 nan 0.000 0.503 306 A N 2.214 125.023 122.820 -0.018 0.000 2.568 306 A HA 0.715 5.038 4.320 0.004 0.000 0.291 306 A C 0.226 177.803 177.584 -0.013 0.000 1.159 306 A CA 0.362 52.394 52.037 -0.009 0.000 0.679 306 A CB 0.190 19.196 19.000 0.010 0.000 1.285 306 A HN 1.139 nan 8.150 nan 0.000 0.428 307 D N -0.646 119.752 120.400 -0.004 0.000 3.574 307 D HA -0.228 4.414 4.640 0.004 0.000 0.153 307 D C 0.623 176.909 176.300 -0.024 0.000 0.965 307 D CA 2.224 56.223 54.000 -0.002 0.000 1.047 307 D CB -0.552 40.257 40.800 0.015 0.000 0.492 307 D HN 0.773 nan 8.370 nan 0.000 0.492 308 D N 0.087 120.472 120.400 -0.026 0.000 2.349 308 D HA 0.204 4.846 4.640 0.004 0.000 0.224 308 D C 0.366 176.611 176.300 -0.091 0.000 1.029 308 D CA 0.609 54.575 54.000 -0.056 0.000 0.879 308 D CB -0.435 40.339 40.800 -0.044 0.000 0.906 308 D HN 0.475 nan 8.370 nan 0.000 0.528 309 A N 1.423 124.193 122.820 -0.083 0.000 2.309 309 A HA 0.294 4.617 4.320 0.004 0.000 0.290 309 A C 1.187 178.702 177.584 -0.116 0.000 1.206 309 A CA -0.658 51.311 52.037 -0.113 0.000 0.850 309 A CB 0.534 19.480 19.000 -0.091 0.000 1.118 309 A HN 0.197 nan 8.150 nan 0.000 0.523 310 K N 1.248 121.553 120.400 -0.158 0.000 2.323 310 K HA 0.224 4.546 4.320 0.004 0.000 0.197 310 K C -0.108 176.417 176.600 -0.125 0.000 1.043 310 K CA 0.611 56.816 56.287 -0.136 0.000 0.997 310 K CB 0.363 32.769 32.500 -0.156 0.000 0.807 310 K HN 0.492 nan 8.250 nan 0.000 0.497 311 D N -0.438 119.862 120.400 -0.167 0.000 2.583 311 D HA 0.416 5.058 4.640 0.004 0.000 0.248 311 D C -1.990 174.268 176.300 -0.071 0.000 1.209 311 D CA -0.748 53.192 54.000 -0.099 0.000 0.848 311 D CB 2.631 43.378 40.800 -0.089 0.000 1.431 311 D HN -0.108 nan 8.370 nan 0.000 0.436 312 V N 1.478 121.416 119.914 0.040 0.000 2.817 312 V HA 0.651 4.774 4.120 0.004 0.000 0.303 312 V C -1.645 174.488 176.094 0.066 0.000 1.151 312 V CA -0.375 61.952 62.300 0.045 0.000 0.929 312 V CB 1.736 33.521 31.823 -0.065 0.000 1.030 312 V HN 0.594 nan 8.190 nan 0.000 0.427 313 K N 4.602 125.031 120.400 0.049 0.000 2.527 313 K HA 0.451 4.774 4.320 0.004 0.000 0.260 313 K C -1.936 174.561 176.600 -0.172 0.000 0.937 313 K CA -0.493 55.782 56.287 -0.020 0.000 0.826 313 K CB 2.332 34.866 32.500 0.056 0.000 1.359 313 K HN 0.641 nan 8.250 nan 0.000 0.434 314 W N 3.754 125.078 121.300 0.040 0.000 2.345 314 W HA 0.390 5.053 4.660 0.005 0.000 0.308 314 W C -0.120 176.461 176.519 0.104 0.000 1.273 314 W CA -0.399 56.979 57.345 0.055 0.000 1.243 314 W CB 0.521 29.959 29.460 -0.037 0.000 1.260 314 W HN 0.171 nan 8.180 nan 0.000 0.509 315 I N 4.326 125.105 120.570 0.349 0.000 2.410 315 I HA 0.161 4.334 4.170 0.004 0.000 0.286 315 I C 0.350 176.549 176.117 0.137 0.000 1.009 315 I CA -1.012 60.387 61.300 0.166 0.000 1.111 315 I CB 1.363 39.338 38.000 -0.040 0.000 1.262 315 I HN 0.331 nan 8.210 nan 0.000 0.443 316 S N 6.423 122.130 115.700 0.012 0.000 2.562 316 S HA 0.339 4.811 4.470 0.004 0.000 0.281 316 S C 0.018 174.524 174.600 -0.156 0.000 1.333 316 S CA -0.705 57.282 58.200 -0.355 0.000 1.052 316 S CB 0.739 63.678 63.200 -0.435 0.000 0.884 316 S HN 0.347 nan 8.310 nan 0.000 0.506 317 L N 3.538 124.669 121.223 -0.154 0.000 2.472 317 L HA 0.457 4.800 4.340 0.004 0.000 0.273 317 L C 1.718 178.550 176.870 -0.063 0.000 1.254 317 L CA 2.026 56.822 54.840 -0.073 0.000 0.823 317 L CB -0.984 41.040 42.059 -0.059 0.000 1.096 317 L HN 1.276 nan 8.230 nan 0.000 0.521 318 G N 0.319 109.101 108.800 -0.029 0.000 2.588 318 G HA2 -0.372 3.591 3.960 0.004 0.000 0.273 318 G HA3 -0.372 3.591 3.960 0.004 0.000 0.273 318 G C 1.036 175.929 174.900 -0.013 0.000 1.211 318 G CA 0.639 45.727 45.100 -0.020 0.000 0.958 318 G HN 0.784 nan 8.290 nan 0.000 0.543 319 S N 0.664 116.350 115.700 -0.023 0.000 2.345 319 S HA -0.109 4.363 4.470 0.004 0.000 0.220 319 S C 2.157 176.741 174.600 -0.027 0.000 1.031 319 S CA 2.175 60.361 58.200 -0.022 0.000 0.996 319 S CB -0.486 62.701 63.200 -0.022 0.000 0.882 319 S HN 0.624 nan 8.310 nan 0.000 0.445 320 N N 1.339 120.018 118.700 -0.036 0.000 2.453 320 N HA 0.067 4.809 4.740 0.004 0.000 0.183 320 N C 1.405 176.880 175.510 -0.058 0.000 1.041 320 N CA 0.628 53.647 53.050 -0.051 0.000 0.900 320 N CB -0.213 38.243 38.487 -0.051 0.000 0.961 320 N HN 0.373 nan 8.380 nan 0.000 0.443 321 I N 0.944 121.501 120.570 -0.022 0.000 2.400 321 I HA -0.068 4.105 4.170 0.004 0.000 0.248 321 I C 1.671 177.830 176.117 0.070 0.000 1.109 321 I CA 0.893 62.207 61.300 0.023 0.000 1.425 321 I CB -0.442 37.589 38.000 0.052 0.000 1.094 321 I HN 0.124 nan 8.210 nan 0.000 0.425 322 K N 0.466 120.899 120.400 0.055 0.000 2.211 322 K HA -0.153 4.169 4.320 0.004 0.000 0.203 322 K C 1.799 178.357 176.600 -0.070 0.000 1.050 322 K CA 0.708 57.000 56.287 0.007 0.000 0.945 322 K CB -0.128 32.370 32.500 -0.003 0.000 0.732 322 K HN 0.245 nan 8.250 nan 0.000 0.451 323 N N 2.078 120.747 118.700 -0.051 0.000 2.069 323 N HA -0.150 4.593 4.740 0.004 0.000 0.191 323 N C 1.521 176.995 175.510 -0.059 0.000 1.031 323 N CA 1.310 54.327 53.050 -0.056 0.000 0.852 323 N CB 0.022 38.476 38.487 -0.055 0.000 1.018 323 N HN 0.300 nan 8.380 nan 0.000 0.423 324 I N -0.350 120.175 120.570 -0.075 0.000 3.812 324 I HA 0.161 4.334 4.170 0.004 0.000 0.319 324 I C 2.260 178.358 176.117 -0.031 0.000 1.353 324 I CA -0.307 60.956 61.300 -0.062 0.000 1.170 324 I CB -0.680 37.213 38.000 -0.178 0.000 1.057 324 I HN 0.054 nan 8.210 nan 0.000 0.411 325 C N 0.746 119.982 119.300 -0.108 0.000 2.419 325 C HA -0.088 4.374 4.460 0.004 0.000 0.281 325 C C 1.801 176.661 174.990 -0.216 0.000 1.336 325 C CA 0.985 59.824 59.018 -0.298 0.000 1.770 325 C CB -1.224 26.090 27.740 -0.710 0.000 1.929 325 C HN 0.750 nan 8.230 nan 0.000 0.509 326 D N -0.869 119.484 120.400 -0.078 0.000 2.427 326 D HA 0.132 4.774 4.640 0.004 0.000 0.224 326 D C 1.316 177.661 176.300 0.074 0.000 1.157 326 D CA 0.029 54.041 54.000 0.021 0.000 0.828 326 D CB -0.512 40.337 40.800 0.081 0.000 0.974 326 D HN 0.401 nan 8.370 nan 0.000 0.498 327 R N -0.149 120.407 120.500 0.092 0.000 2.600 327 R HA 0.341 4.684 4.340 0.004 0.000 0.392 327 R C 0.034 176.460 176.300 0.209 0.000 1.032 327 R CA -0.234 55.966 56.100 0.167 0.000 1.139 327 R CB 0.332 30.769 30.300 0.229 0.000 1.400 327 R HN 0.265 nan 8.270 nan 0.000 0.566 328 M N 0.817 120.506 119.600 0.148 0.000 2.409 328 M HA 0.278 4.761 4.480 0.004 0.000 0.329 328 M C -0.061 176.260 176.300 0.036 0.000 1.180 328 M CA -1.163 54.219 55.300 0.138 0.000 1.053 328 M CB 1.585 34.294 32.600 0.183 0.000 1.586 328 M HN -0.150 nan 8.290 nan 0.000 0.461 329 L N 3.349 124.518 121.223 -0.089 0.000 2.499 329 L HA 0.032 4.374 4.340 0.004 0.000 0.273 329 L C 0.593 177.363 176.870 -0.167 0.000 1.195 329 L CA 1.103 55.812 54.840 -0.218 0.000 0.882 329 L CB -0.336 41.446 42.059 -0.463 0.000 1.133 329 L HN 0.841 nan 8.230 nan 0.000 0.483 330 E N 2.060 122.243 120.200 -0.027 0.000 3.498 330 E HA -0.356 3.996 4.350 0.004 0.000 0.395 330 E C 0.144 176.857 176.600 0.188 0.000 1.577 330 E CA 1.953 58.415 56.400 0.102 0.000 1.700 330 E CB -0.576 29.191 29.700 0.112 0.000 1.647 330 E HN 0.958 nan 8.360 nan 0.000 0.442 331 D N 0.238 120.821 120.400 0.304 0.000 2.395 331 D HA 0.036 4.679 4.640 0.004 0.000 0.226 331 D C 0.838 177.277 176.300 0.233 0.000 1.146 331 D CA 0.341 54.519 54.000 0.296 0.000 0.830 331 D CB -0.546 40.533 40.800 0.466 0.000 0.958 331 D HN 0.419 nan 8.370 nan 0.000 0.501 332 H N -0.780 118.312 119.070 0.036 0.000 2.421 332 H HA -0.166 4.393 4.556 0.005 0.000 0.298 332 H C 1.157 176.478 175.328 -0.013 0.000 1.087 332 H CA 1.001 57.033 56.048 -0.027 0.000 1.330 332 H CB 0.122 29.892 29.762 0.013 0.000 1.388 332 H HN 0.182 nan 8.280 nan 0.000 0.526 333 Y N 2.211 122.560 120.300 0.082 0.000 2.097 333 Y HA -0.286 4.267 4.550 0.005 0.000 0.282 333 Y C 2.531 178.422 175.900 -0.015 0.000 1.152 333 Y CA 1.704 59.818 58.100 0.024 0.000 1.136 333 Y CB -0.216 38.253 38.460 0.015 0.000 0.975 333 Y HN 0.146 nan 8.280 nan 0.000 0.498 334 Q N -0.223 119.576 119.800 -0.002 0.000 2.135 334 Q HA -0.206 4.137 4.340 0.004 0.000 0.204 334 Q C 2.335 178.250 176.000 -0.142 0.000 0.981 334 Q CA 2.155 57.932 55.803 -0.044 0.000 0.856 334 Q CB -0.255 28.518 28.738 0.058 0.000 0.902 334 Q HN 0.563 nan 8.270 nan 0.000 0.425 335 I N 0.239 120.626 120.570 -0.304 0.000 2.202 335 I HA -0.276 3.896 4.170 0.004 0.000 0.242 335 I C 2.159 178.066 176.117 -0.350 0.000 1.091 335 I CA 1.071 61.988 61.300 -0.638 0.000 1.368 335 I CB -0.243 37.175 38.000 -0.970 0.000 1.058 335 I HN 0.202 nan 8.210 nan 0.000 0.410 336 I N 0.374 120.780 120.570 -0.273 0.000 2.163 336 I HA -0.307 3.866 4.170 0.004 0.000 0.243 336 I C 2.581 178.578 176.117 -0.201 0.000 1.085 336 I CA 1.646 62.823 61.300 -0.205 0.000 1.347 336 I CB -0.592 37.295 38.000 -0.188 0.000 1.044 336 I HN 0.230 nan 8.210 nan 0.000 0.408 337 T N 1.157 115.541 114.554 -0.284 0.000 2.652 337 T HA -0.179 4.173 4.350 0.004 0.000 0.267 337 T C 1.909 176.564 174.700 -0.075 0.000 1.039 337 T CA 1.687 63.661 62.100 -0.209 0.000 1.153 337 T CB -0.362 68.364 68.868 -0.237 0.000 0.863 337 T HN 0.221 nan 8.240 nan 0.000 0.428 338 I N 0.620 121.174 120.570 -0.027 0.000 2.163 338 I HA -0.161 4.012 4.170 0.004 0.000 0.243 338 I C 2.293 178.431 176.117 0.036 0.000 1.085 338 I CA 1.321 62.651 61.300 0.051 0.000 1.347 338 I CB -0.377 37.718 38.000 0.159 0.000 1.044 338 I HN 0.188 nan 8.210 nan 0.000 0.408 339 L N -0.089 121.144 121.223 0.017 0.000 2.201 339 L HA -0.176 4.166 4.340 0.004 0.000 0.212 339 L C 2.434 179.293 176.870 -0.018 0.000 1.105 339 L CA 0.949 55.795 54.840 0.009 0.000 0.775 339 L CB -0.340 41.719 42.059 0.000 0.000 0.913 339 L HN 0.288 nan 8.230 nan 0.000 0.440 340 L N -0.664 120.540 121.223 -0.032 0.000 2.027 340 L HA -0.181 4.161 4.340 0.004 0.000 0.206 340 L C 2.480 179.337 176.870 -0.021 0.000 1.074 340 L CA 1.313 56.136 54.840 -0.029 0.000 0.745 340 L CB -0.467 41.568 42.059 -0.041 0.000 0.898 340 L HN 0.276 nan 8.230 nan 0.000 0.433 341 E N 0.195 120.386 120.200 -0.016 0.000 2.047 341 E HA -0.222 4.131 4.350 0.004 0.000 0.191 341 E C 1.872 178.468 176.600 -0.008 0.000 0.987 341 E CA 1.304 57.699 56.400 -0.007 0.000 0.799 341 E CB 0.015 29.717 29.700 0.003 0.000 0.752 341 E HN 0.493 nan 8.360 nan 0.000 0.449 342 E N -1.175 119.021 120.200 -0.006 0.000 2.447 342 E HA 0.045 4.398 4.350 0.004 0.000 0.195 342 E C 1.086 177.670 176.600 -0.025 0.000 1.028 342 E CA -0.002 56.391 56.400 -0.012 0.000 0.876 342 E CB 0.480 30.176 29.700 -0.007 0.000 0.885 342 E HN 0.165 nan 8.360 nan 0.000 0.500 343 c N -0.970 117.613 118.600 -0.029 0.000 3.480 343 c HA 0.350 4.923 4.570 0.004 0.000 0.480 343 c C 1.167 175.229 174.090 -0.047 0.000 1.410 343 c CA -0.140 56.162 56.329 -0.046 0.000 2.172 343 c CB 0.336 42.811 42.510 -0.059 0.000 3.162 343 c HN 0.379 nan 8.230 nan 0.000 0.635 344 G N 0.000 108.779 108.800 -0.036 0.000 5.446 344 G HA2 0.000 3.962 3.960 0.004 0.000 0.244 344 G HA3 0.000 3.962 3.960 0.004 0.000 0.244 344 G CA 0.000 45.081 45.100 -0.031 0.000 0.502 344 G HN 0.000 nan 8.290 nan 0.000 0.925