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 1toc_1_H DATA FIRST_RESID 16 DATA SEQUENCE IVEGQDAEVG LSPWQVMLFR KPQELLcGAS LISDRWVLTA AHcLTVDDLL DATA SEQUENCE VRIGKHSRTR YRKVEKISML DKIYIHPRYN WENLDRDIAL LKLKRPIELS DATA SEQUENCE DYIHPVCLPD KQTLLHAGFK GRVTGWGNRR ETWEVQPSVL QVVNLPLVER DATA SEQUENCE PVcKASTRIR ITDNMFcAYK KRGDAcEGDS GGPFVMKSNN RWYQMGIVSW DATA SEQUENCE GEXGcRDGKY GFYTHVFRLK KWIQKVIDRL GS 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.128 176.117 0.018 0.000 1.063 16 I CA 0.000 61.310 61.300 0.016 0.000 1.566 16 I CB 0.000 37.991 38.000 -0.015 0.000 1.214 17 V N 5.809 125.747 119.914 0.041 0.000 2.521 17 V HA 0.193 4.312 4.120 -0.000 0.000 0.286 17 V C 1.231 177.344 176.094 0.032 0.000 1.034 17 V CA 0.252 62.574 62.300 0.037 0.000 1.045 17 V CB 0.709 32.563 31.823 0.052 0.000 0.974 17 V HN 0.971 nan 8.190 nan 0.000 0.480 18 E N 2.433 122.642 120.200 0.015 0.000 3.286 18 E HA -0.175 4.175 4.350 -0.000 0.000 0.292 18 E C 0.706 177.309 176.600 0.006 0.000 0.928 18 E CA 1.029 57.433 56.400 0.006 0.000 0.982 18 E CB -1.219 28.484 29.700 0.006 0.000 1.500 18 E HN 1.049 nan 8.360 nan 0.000 0.441 19 G N -0.568 108.233 108.800 0.002 0.000 2.509 19 G HA2 0.573 4.533 3.960 -0.000 0.000 0.269 19 G HA3 0.573 4.533 3.960 -0.000 0.000 0.269 19 G C -0.098 174.789 174.900 -0.021 0.000 1.416 19 G CA 0.231 45.326 45.100 -0.008 0.000 1.052 19 G HN 0.332 nan 8.290 nan 0.000 0.542 20 Q N -1.526 118.253 119.800 -0.036 0.000 2.534 20 Q HA 0.330 4.670 4.340 -0.000 0.000 0.290 20 Q C -1.806 174.161 176.000 -0.056 0.000 0.991 20 Q CA -1.023 54.759 55.803 -0.036 0.000 0.783 20 Q CB 1.393 30.118 28.738 -0.021 0.000 1.470 20 Q HN 0.320 nan 8.270 nan 0.000 0.406 21 D N 1.073 121.447 120.400 -0.043 0.000 2.533 21 D HA 0.209 4.849 4.640 -0.000 0.000 0.236 21 D C -0.506 175.764 176.300 -0.050 0.000 1.137 21 D CA 0.732 54.704 54.000 -0.048 0.000 0.867 21 D CB 0.863 41.663 40.800 -0.001 0.000 1.170 21 D HN 0.613 nan 8.370 nan 0.000 0.474 22 A N 3.540 126.299 122.820 -0.100 0.000 2.331 22 A HA 0.205 4.524 4.320 -0.000 0.000 0.283 22 A C 0.449 178.070 177.584 0.062 0.000 1.142 22 A CA -0.580 51.407 52.037 -0.083 0.000 0.812 22 A CB 0.468 19.354 19.000 -0.191 0.000 1.074 22 A HN 0.493 nan 8.150 nan 0.000 0.497 23 E N 0.965 121.190 120.200 0.042 0.000 2.437 23 E HA 0.164 4.514 4.350 -0.000 0.000 0.263 23 E C -0.323 176.349 176.600 0.120 0.000 1.030 23 E CA -0.200 56.243 56.400 0.073 0.000 0.934 23 E CB 0.582 30.282 29.700 0.001 0.000 0.943 23 E HN 0.416 nan 8.360 nan 0.000 0.444 24 V N 2.852 122.803 119.914 0.061 0.000 2.557 24 V HA 0.083 4.203 4.120 -0.000 0.000 0.301 24 V C 1.413 177.492 176.094 -0.024 0.000 1.026 24 V CA 1.867 64.155 62.300 -0.021 0.000 1.137 24 V CB 0.287 32.028 31.823 -0.136 0.000 0.917 24 V HN 1.060 nan 8.190 nan 0.000 0.484 25 G N 4.073 112.880 108.800 0.011 0.000 2.179 25 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.260 25 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.260 25 G C 0.618 175.366 174.900 -0.253 0.000 0.977 25 G CA 0.469 45.456 45.100 -0.188 0.000 0.641 25 G HN 0.865 nan 8.290 nan 0.000 0.533 26 L N 1.663 122.768 121.223 -0.197 0.000 2.131 26 L HA 0.108 4.448 4.340 -0.000 0.000 0.210 26 L C 0.746 177.309 176.870 -0.512 0.000 1.092 26 L CA 1.157 55.828 54.840 -0.282 0.000 0.759 26 L CB 0.414 42.358 42.059 -0.192 0.000 0.903 26 L HN -0.181 nan 8.230 nan 0.000 0.435 27 S N 0.554 115.931 115.700 -0.538 0.000 2.112 27 S HA 0.516 4.986 4.470 -0.000 0.000 0.151 27 S C -1.448 172.607 174.600 -0.909 0.000 1.723 27 S CA -1.284 56.372 58.200 -0.907 0.000 1.263 27 S CB -0.153 62.720 63.200 -0.545 0.000 1.194 27 S HN -0.095 nan 8.310 nan 0.000 0.419 28 P HA -0.053 nan 4.420 nan 0.000 0.223 28 P C 0.742 177.883 177.300 -0.264 0.000 1.144 28 P CA 0.852 63.669 63.100 -0.472 0.000 0.783 28 P CB -0.200 31.295 31.700 -0.342 0.000 0.771 29 W N -0.970 120.353 121.300 0.037 0.000 3.197 29 W HA 0.411 5.071 4.660 -0.000 0.000 0.274 29 W C 0.685 177.246 176.519 0.069 0.000 1.297 29 W CA -0.699 56.677 57.345 0.051 0.000 1.662 29 W CB -1.549 27.932 29.460 0.035 0.000 1.106 29 W HN -0.169 nan 8.180 nan 0.000 0.663 30 Q N 1.839 121.702 119.800 0.104 0.000 2.330 30 Q HA 0.282 4.621 4.340 -0.000 0.000 0.279 30 Q C -0.864 175.296 176.000 0.265 0.000 1.024 30 Q CA 0.408 56.329 55.803 0.196 0.000 0.900 30 Q CB 0.955 29.738 28.738 0.075 0.000 1.221 30 Q HN 0.108 nan 8.270 nan 0.000 0.396 31 V N 6.157 126.251 119.914 0.300 0.000 2.462 31 V HA 0.245 4.364 4.120 -0.000 0.000 0.288 31 V C -0.292 175.972 176.094 0.285 0.000 1.020 31 V CA -0.637 61.816 62.300 0.255 0.000 0.857 31 V CB 1.414 33.357 31.823 0.201 0.000 1.013 31 V HN 0.934 nan 8.190 nan 0.000 0.431 32 M N 5.490 125.243 119.600 0.255 0.000 2.238 32 M HA 0.365 4.845 4.480 -0.000 0.000 0.347 32 M C -0.902 175.498 176.300 0.167 0.000 1.173 32 M CA -0.033 55.385 55.300 0.196 0.000 1.147 32 M CB 0.706 33.287 32.600 -0.032 0.000 1.547 32 M HN 0.521 nan 8.290 nan 0.000 0.455 33 L N 6.604 127.917 121.223 0.149 0.000 2.301 33 L HA 0.411 4.751 4.340 -0.000 0.000 0.278 33 L C -1.688 175.246 176.870 0.108 0.000 1.022 33 L CA -0.150 54.765 54.840 0.125 0.000 0.854 33 L CB 0.350 42.465 42.059 0.093 0.000 1.226 33 L HN 0.739 nan 8.230 nan 0.000 0.429 34 F N 4.914 124.865 119.950 0.002 0.000 2.371 34 F HA 0.470 4.997 4.527 -0.000 0.000 0.329 34 F C 0.556 176.352 175.800 -0.007 0.000 1.107 34 F CA -0.264 57.728 58.000 -0.013 0.000 1.137 34 F CB 0.898 39.881 39.000 -0.029 0.000 1.214 34 F HN 0.502 nan 8.300 nan 0.000 0.536 35 R N 3.953 124.488 120.500 0.059 0.000 2.393 35 R HA 0.263 4.603 4.340 -0.000 0.000 0.315 35 R C 0.721 177.168 176.300 0.245 0.000 0.952 35 R CA -0.558 55.601 56.100 0.099 0.000 0.842 35 R CB 1.258 31.530 30.300 -0.047 0.000 1.163 35 R HN 0.772 nan 8.270 nan 0.000 0.450 36 K N 2.382 122.892 120.400 0.184 0.000 2.242 36 K HA -0.113 4.207 4.320 -0.000 0.000 0.206 36 K C -1.365 175.306 176.600 0.117 0.000 1.045 36 K CA 0.963 57.332 56.287 0.137 0.000 0.930 36 K CB -0.982 31.557 32.500 0.064 0.000 0.726 36 K HN 0.509 nan 8.250 nan 0.000 0.462 37 P HA -0.067 nan 4.420 nan 0.000 0.270 37 P C -0.050 177.285 177.300 0.058 0.000 1.216 37 P CA 0.276 63.396 63.100 0.033 0.000 0.788 37 P CB 0.449 32.157 31.700 0.012 0.000 0.883 38 Q N 1.798 121.671 119.800 0.122 0.000 2.381 38 Q HA 0.105 4.445 4.340 -0.000 0.000 0.243 38 Q C 0.231 176.233 176.000 0.003 0.000 1.154 38 Q CA 0.180 56.179 55.803 0.327 0.000 0.899 38 Q CB -0.181 28.803 28.738 0.410 0.000 1.396 38 Q HN 0.143 nan 8.270 nan 0.000 0.485 39 E N 2.138 122.079 120.200 -0.431 0.000 2.456 39 E HA 0.157 4.506 4.350 -0.000 0.000 0.276 39 E C -1.149 174.911 176.600 -0.900 0.000 0.981 39 E CA -0.884 55.185 56.400 -0.552 0.000 0.814 39 E CB 0.605 30.168 29.700 -0.230 0.000 1.382 39 E HN 0.002 nan 8.360 nan 0.000 0.459 40 L N 2.112 123.017 121.223 -0.529 0.000 2.260 40 L HA 0.344 4.684 4.340 -0.000 0.000 0.289 40 L C 0.530 177.291 176.870 -0.181 0.000 1.057 40 L CA -0.573 54.037 54.840 -0.384 0.000 0.811 40 L CB 0.005 41.938 42.059 -0.210 0.000 1.184 40 L HN 0.115 nan 8.230 nan 0.000 0.429 41 L N 4.319 125.459 121.223 -0.139 0.000 2.200 41 L HA 0.253 4.592 4.340 -0.000 0.000 0.200 41 L C 0.782 177.661 176.870 0.015 0.000 1.072 41 L CA 1.053 55.864 54.840 -0.048 0.000 0.787 41 L CB -0.103 41.932 42.059 -0.041 0.000 0.957 41 L HN 0.816 nan 8.230 nan 0.000 0.459 42 c N -3.345 115.282 118.600 0.045 0.000 3.429 42 c HA 0.806 5.376 4.570 -0.000 0.000 0.333 42 c C 0.202 174.390 174.090 0.163 0.000 5.036 42 c CA -0.305 56.081 56.329 0.095 0.000 1.458 42 c CB 1.009 43.556 42.510 0.061 0.000 5.762 42 c HN 0.398 nan 8.230 nan 0.000 0.464 43 G N -0.507 108.397 108.800 0.174 0.000 2.576 43 G HA2 0.867 4.827 3.960 -0.000 0.000 0.290 43 G HA3 0.867 4.827 3.960 -0.000 0.000 0.290 43 G C -1.677 173.338 174.900 0.192 0.000 1.442 43 G CA 0.490 45.730 45.100 0.234 0.000 0.792 43 G HN 1.814 nan 8.290 nan 0.000 0.491 44 A N -0.621 122.326 122.820 0.211 0.000 2.515 44 A HA 0.904 5.224 4.320 -0.000 0.000 0.292 44 A C -0.267 177.448 177.584 0.218 0.000 1.065 44 A CA 0.251 52.402 52.037 0.191 0.000 0.641 44 A CB 0.798 19.899 19.000 0.167 0.000 1.306 44 A HN 2.323 nan 8.150 nan 0.000 0.441 45 S N -0.456 115.366 115.700 0.203 0.000 2.608 45 S HA 0.711 5.181 4.470 -0.000 0.000 0.291 45 S C -0.535 174.197 174.600 0.219 0.000 1.146 45 S CA -0.528 57.811 58.200 0.231 0.000 1.043 45 S CB 1.333 64.615 63.200 0.136 0.000 1.037 45 S HN 1.383 nan 8.310 nan 0.000 0.520 46 L N 3.647 125.029 121.223 0.265 0.000 2.287 46 L HA 0.435 4.774 4.340 -0.000 0.000 0.280 46 L C 0.966 177.943 176.870 0.179 0.000 1.055 46 L CA -0.795 54.172 54.840 0.212 0.000 0.863 46 L CB 0.131 42.312 42.059 0.203 0.000 1.245 46 L HN 0.885 nan 8.230 nan 0.000 0.432 47 I N 0.688 121.349 120.570 0.151 0.000 3.001 47 I HA 0.101 4.271 4.170 -0.000 0.000 0.268 47 I C 0.369 176.548 176.117 0.104 0.000 1.267 47 I CA 0.241 61.603 61.300 0.104 0.000 1.472 47 I CB -0.476 37.570 38.000 0.077 0.000 1.089 47 I HN 0.605 nan 8.210 nan 0.000 0.468 48 S N 0.327 116.106 115.700 0.132 0.000 2.678 48 S HA 0.033 4.503 4.470 -0.000 0.000 0.290 48 S C 0.293 174.949 174.600 0.093 0.000 1.047 48 S CA -0.296 57.967 58.200 0.105 0.000 0.851 48 S CB 0.830 64.131 63.200 0.168 0.000 1.058 48 S HN 0.364 nan 8.310 nan 0.000 0.451 49 D N 1.709 122.129 120.400 0.033 0.000 2.220 49 D HA -0.270 4.369 4.640 -0.000 0.000 0.198 49 D C 1.380 177.677 176.300 -0.005 0.000 1.001 49 D CA 1.636 55.642 54.000 0.009 0.000 0.875 49 D CB -0.151 40.643 40.800 -0.010 0.000 0.921 49 D HN 0.475 nan 8.370 nan 0.000 0.454 50 R N -0.524 119.973 120.500 -0.006 0.000 2.052 50 R HA 0.112 4.452 4.340 -0.000 0.000 0.224 50 R C 0.340 176.525 176.300 -0.192 0.000 1.149 50 R CA 0.703 56.715 56.100 -0.147 0.000 0.962 50 R CB -0.305 29.879 30.300 -0.194 0.000 0.856 50 R HN 0.184 nan 8.270 nan 0.000 0.433 51 W N -0.625 120.674 121.300 -0.003 0.000 2.359 51 W HA 0.522 5.182 4.660 -0.000 0.000 0.344 51 W C -0.751 175.782 176.519 0.023 0.000 1.170 51 W CA -0.721 56.624 57.345 0.001 0.000 1.296 51 W CB 1.152 30.611 29.460 -0.002 0.000 1.197 51 W HN -0.289 nan 8.180 nan 0.000 0.618 52 V N 3.579 123.717 119.914 0.374 0.000 2.638 52 V HA 0.343 4.463 4.120 -0.000 0.000 0.306 52 V C -1.171 175.062 176.094 0.232 0.000 1.052 52 V CA -1.035 61.410 62.300 0.242 0.000 0.885 52 V CB 1.600 33.530 31.823 0.178 0.000 0.999 52 V HN 0.300 nan 8.190 nan 0.000 0.424 53 L N 4.917 126.251 121.223 0.184 0.000 2.287 53 L HA 0.865 5.205 4.340 -0.000 0.000 0.287 53 L C -0.165 176.802 176.870 0.162 0.000 1.022 53 L CA 0.844 55.783 54.840 0.165 0.000 0.814 53 L CB 1.475 43.616 42.059 0.137 0.000 1.217 53 L HN 0.775 nan 8.230 nan 0.000 0.420 54 T N 3.306 117.955 114.554 0.159 0.000 2.831 54 T HA 0.845 5.194 4.350 -0.000 0.000 0.287 54 T C -1.047 173.724 174.700 0.118 0.000 1.070 54 T CA -0.135 62.045 62.100 0.133 0.000 1.010 54 T CB 1.453 70.385 68.868 0.106 0.000 1.264 54 T HN 0.879 nan 8.240 nan 0.000 0.532 55 A N 1.225 124.097 122.820 0.088 0.000 2.320 55 A HA 0.675 4.995 4.320 -0.000 0.000 0.287 55 A C 1.499 179.052 177.584 -0.051 0.000 1.181 55 A CA 0.220 52.303 52.037 0.076 0.000 0.831 55 A CB 0.002 19.097 19.000 0.159 0.000 1.102 55 A HN 1.146 nan 8.150 nan 0.000 0.513 56 A N 2.350 125.112 122.820 -0.096 0.000 1.870 56 A HA -0.281 4.039 4.320 -0.000 0.000 0.219 56 A C 1.939 179.356 177.584 -0.277 0.000 1.224 56 A CA 2.173 54.032 52.037 -0.297 0.000 0.650 56 A CB -1.384 17.165 19.000 -0.751 0.000 0.836 56 A HN 1.294 nan 8.150 nan 0.000 0.454 57 H N -1.020 118.000 119.070 -0.084 0.000 2.550 57 H HA -0.155 4.401 4.556 -0.000 0.000 0.292 57 H C 1.894 177.272 175.328 0.083 0.000 1.072 57 H CA 1.468 57.605 56.048 0.148 0.000 1.217 57 H CB -1.082 28.849 29.762 0.282 0.000 1.355 57 H HN 0.438 nan 8.280 nan 0.000 0.586 58 c N 0.900 119.109 118.600 -0.651 0.000 2.435 58 c HA 0.106 4.676 4.570 -0.000 0.000 0.279 58 c C 1.691 175.682 174.090 -0.165 0.000 1.321 58 c CA 0.090 56.163 56.329 -0.427 0.000 1.752 58 c CB -0.701 41.658 42.510 -0.252 0.000 1.959 58 c HN 0.370 nan 8.230 nan 0.000 0.500 59 L N -0.598 120.553 121.223 -0.120 0.000 2.376 59 L HA 0.453 4.792 4.340 -0.000 0.000 0.267 59 L C 0.488 177.333 176.870 -0.042 0.000 1.035 59 L CA -0.189 54.617 54.840 -0.056 0.000 0.800 59 L CB 0.664 42.702 42.059 -0.035 0.000 1.290 59 L HN 0.006 nan 8.230 nan 0.000 0.462 60 T N -1.244 113.312 114.554 0.004 0.000 2.943 60 T HA 0.145 4.495 4.350 -0.000 0.000 0.284 60 T C 1.244 175.946 174.700 0.003 0.000 1.015 60 T CA -1.128 60.975 62.100 0.006 0.000 1.042 60 T CB 0.983 69.855 68.868 0.007 0.000 1.055 60 T HN -0.063 nan 8.240 nan 0.000 0.500 61 V N 1.812 121.724 119.914 -0.002 0.000 2.527 61 V HA -0.090 4.029 4.120 -0.000 0.000 0.255 61 V C 0.696 176.787 176.094 -0.005 0.000 1.081 61 V CA 1.040 63.334 62.300 -0.010 0.000 1.092 61 V CB -0.924 30.884 31.823 -0.024 0.000 0.673 61 V HN 0.099 nan 8.190 nan 0.000 0.470 62 D N 0.750 121.149 120.400 -0.001 0.000 2.663 62 D HA 0.176 4.816 4.640 -0.000 0.000 0.243 62 D C 0.281 176.586 176.300 0.008 0.000 1.218 62 D CA 0.800 54.800 54.000 0.001 0.000 0.846 62 D CB 0.457 41.257 40.800 -0.001 0.000 1.014 62 D HN 0.775 nan 8.370 nan 0.000 0.476 63 D N -1.432 118.976 120.400 0.015 0.000 1.979 63 D HA 0.083 4.723 4.640 -0.000 0.000 0.399 63 D C 0.344 176.671 176.300 0.045 0.000 1.016 63 D CA -0.218 53.797 54.000 0.026 0.000 0.928 63 D CB 0.741 41.552 40.800 0.019 0.000 1.739 63 D HN 0.027 nan 8.370 nan 0.000 0.537 64 L N 2.202 123.448 121.223 0.037 0.000 2.305 64 L HA 0.467 4.807 4.340 -0.000 0.000 0.281 64 L C -0.449 176.458 176.870 0.061 0.000 1.085 64 L CA -0.190 54.683 54.840 0.055 0.000 0.813 64 L CB 1.177 43.259 42.059 0.038 0.000 1.157 64 L HN 0.018 nan 8.230 nan 0.000 0.436 65 L N 3.425 124.713 121.223 0.107 0.000 2.381 65 L HA 0.555 4.894 4.340 -0.000 0.000 0.268 65 L C -0.814 176.122 176.870 0.110 0.000 0.997 65 L CA -0.759 54.129 54.840 0.080 0.000 0.818 65 L CB 2.864 44.960 42.059 0.061 0.000 1.310 65 L HN 0.257 nan 8.230 nan 0.000 0.416 66 V N 3.846 123.796 119.914 0.060 0.000 2.284 66 V HA 0.369 4.489 4.120 -0.000 0.000 0.274 66 V C -0.077 176.046 176.094 0.049 0.000 1.023 66 V CA -0.584 61.761 62.300 0.075 0.000 0.808 66 V CB 1.262 33.121 31.823 0.061 0.000 1.035 66 V HN 0.655 nan 8.190 nan 0.000 0.445 67 R N 5.252 125.788 120.500 0.060 0.000 2.248 67 R HA 0.562 4.902 4.340 -0.000 0.000 0.328 67 R C -0.646 175.679 176.300 0.041 0.000 1.067 67 R CA -0.083 56.024 56.100 0.012 0.000 0.924 67 R CB 0.852 31.139 30.300 -0.022 0.000 1.013 67 R HN 0.575 nan 8.270 nan 0.000 0.454 68 I N 1.120 121.714 120.570 0.041 0.000 2.460 68 I HA 0.296 4.465 4.170 -0.000 0.000 0.298 68 I C 1.069 177.226 176.117 0.067 0.000 0.989 68 I CA -0.381 60.964 61.300 0.075 0.000 1.173 68 I CB 1.955 39.999 38.000 0.073 0.000 1.338 68 I HN 0.881 nan 8.210 nan 0.000 0.456 69 G N 3.887 112.757 108.800 0.116 0.000 2.160 69 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.244 69 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.244 69 G C 0.137 175.106 174.900 0.115 0.000 1.022 69 G CA -0.144 45.029 45.100 0.121 0.000 0.741 69 G HN 0.632 nan 8.290 nan 0.000 0.508 70 K N -1.538 118.947 120.400 0.141 0.000 2.155 70 K HA 0.594 4.913 4.320 -0.000 0.000 0.237 70 K C 1.061 177.887 176.600 0.377 0.000 1.040 70 K CA -0.380 55.964 56.287 0.096 0.000 0.912 70 K CB 0.646 33.052 32.500 -0.157 0.000 1.137 70 K HN 0.328 nan 8.250 nan 0.000 0.498 71 H N -1.252 117.952 119.070 0.223 0.000 1.874 71 H HA 0.087 4.643 4.556 -0.000 0.000 0.163 71 H C -0.073 175.480 175.328 0.375 0.000 0.956 71 H CA -0.024 56.234 56.048 0.350 0.000 0.967 71 H CB 0.529 30.384 29.762 0.154 0.000 0.950 71 H HN 0.472 nan 8.280 nan 0.000 0.345 72 S N 0.965 116.849 115.700 0.307 0.000 2.592 72 S HA 0.173 4.642 4.470 -0.000 0.000 0.271 72 S C 1.390 175.968 174.600 -0.037 0.000 1.326 72 S CA -0.305 58.002 58.200 0.179 0.000 1.024 72 S CB 1.394 64.662 63.200 0.112 0.000 0.921 72 S HN 0.497 nan 8.310 nan 0.000 0.527 73 R N 0.661 121.127 120.500 -0.057 0.000 2.073 73 R HA -0.062 4.278 4.340 -0.000 0.000 0.229 73 R C 1.844 177.996 176.300 -0.246 0.000 1.120 73 R CA 2.105 58.004 56.100 -0.335 0.000 0.967 73 R CB -0.519 29.762 30.300 -0.031 0.000 0.862 73 R HN 0.887 nan 8.270 nan 0.000 0.436 74 T N -0.764 113.739 114.554 -0.086 0.000 3.111 74 T HA 0.156 4.506 4.350 -0.000 0.000 0.236 74 T C 1.149 175.854 174.700 0.009 0.000 0.984 74 T CA -0.501 61.586 62.100 -0.021 0.000 1.195 74 T CB -0.188 68.686 68.868 0.009 0.000 0.929 74 T HN -0.201 nan 8.240 nan 0.000 0.431 75 R N 1.466 121.973 120.500 0.011 0.000 2.485 75 R HA -0.050 4.290 4.340 -0.000 0.000 0.304 75 R C 1.001 177.313 176.300 0.019 0.000 0.934 75 R CA -0.230 55.887 56.100 0.028 0.000 1.102 75 R CB 0.408 30.718 30.300 0.018 0.000 0.906 75 R HN 0.215 nan 8.270 nan 0.000 0.407 76 Y N 4.433 124.697 120.300 -0.060 0.000 2.527 76 Y HA -0.187 4.363 4.550 -0.000 0.000 0.461 76 Y C 1.367 177.223 175.900 -0.073 0.000 1.330 76 Y CA 0.346 58.397 58.100 -0.081 0.000 2.062 76 Y CB 0.492 38.901 38.460 -0.085 0.000 1.757 76 Y HN -0.091 nan 8.280 nan 0.000 0.696 77 R N 0.637 120.619 120.500 -0.864 0.000 2.411 77 R HA 0.148 4.488 4.340 -0.000 0.000 0.176 77 R C 0.305 176.402 176.300 -0.339 0.000 1.072 77 R CA 0.296 56.070 56.100 -0.543 0.000 1.132 77 R CB 0.238 30.462 30.300 -0.126 0.000 1.203 77 R HN 0.237 nan 8.270 nan 0.000 0.537 78 K N 1.355 121.597 120.400 -0.263 0.000 2.537 78 K HA 0.316 4.636 4.320 -0.000 0.000 0.206 78 K C 0.328 176.799 176.600 -0.214 0.000 1.041 78 K CA -0.160 56.020 56.287 -0.177 0.000 1.090 78 K CB 0.232 32.668 32.500 -0.106 0.000 0.833 78 K HN 0.160 nan 8.250 nan 0.000 0.493 79 V N 0.588 120.321 119.914 -0.303 0.000 2.735 79 V HA 0.012 4.132 4.120 -0.000 0.000 0.234 79 V C 0.705 176.669 176.094 -0.217 0.000 1.121 79 V CA 0.643 62.739 62.300 -0.340 0.000 1.160 79 V CB -0.434 31.084 31.823 -0.509 0.000 0.908 79 V HN 0.470 nan 8.190 nan 0.000 0.495 80 E N 2.383 122.447 120.200 -0.228 0.000 2.415 80 E HA 0.090 4.440 4.350 -0.000 0.000 0.263 80 E C -0.558 175.997 176.600 -0.075 0.000 0.995 80 E CA 0.023 56.345 56.400 -0.129 0.000 0.915 80 E CB 0.299 29.912 29.700 -0.146 0.000 0.951 80 E HN 0.364 nan 8.360 nan 0.000 0.449 81 K N 4.702 125.087 120.400 -0.025 0.000 2.499 81 K HA 0.269 4.589 4.320 -0.000 0.000 0.215 81 K C 0.038 176.639 176.600 0.002 0.000 1.041 81 K CA -0.511 55.773 56.287 -0.005 0.000 1.031 81 K CB 0.529 33.028 32.500 -0.000 0.000 1.479 81 K HN 0.573 nan 8.250 nan 0.000 0.518 82 I N 1.798 122.371 120.570 0.004 0.000 3.279 82 I HA -0.182 3.988 4.170 -0.000 0.000 0.294 82 I C 0.771 176.876 176.117 -0.021 0.000 1.263 82 I CA 0.435 61.724 61.300 -0.018 0.000 1.389 82 I CB 0.650 38.626 38.000 -0.040 0.000 1.329 82 I HN -0.049 nan 8.210 nan 0.000 0.594 83 S N 4.779 120.463 115.700 -0.027 0.000 2.586 83 S HA 0.316 4.786 4.470 -0.000 0.000 0.277 83 S C -1.556 173.028 174.600 -0.026 0.000 1.131 83 S CA -0.479 57.705 58.200 -0.026 0.000 0.848 83 S CB 0.740 63.928 63.200 -0.019 0.000 1.091 83 S HN -0.045 nan 8.310 nan 0.000 0.453 84 M N 3.285 122.864 119.600 -0.035 0.000 2.598 84 M HA 0.559 5.039 4.480 -0.000 0.000 0.317 84 M C -0.428 175.845 176.300 -0.046 0.000 1.201 84 M CA -0.719 54.561 55.300 -0.033 0.000 0.971 84 M CB 1.365 33.942 32.600 -0.038 0.000 1.657 84 M HN 0.540 nan 8.290 nan 0.000 0.470 85 L N -0.078 121.118 121.223 -0.046 0.000 2.657 85 L HA 0.360 4.700 4.340 -0.000 0.000 0.240 85 L C 0.372 177.184 176.870 -0.097 0.000 1.151 85 L CA -0.091 54.706 54.840 -0.073 0.000 0.831 85 L CB 0.573 42.599 42.059 -0.054 0.000 1.539 85 L HN 0.769 nan 8.230 nan 0.000 0.511 86 D N -1.860 118.457 120.400 -0.139 0.000 2.412 86 D HA 0.125 4.764 4.640 -0.000 0.000 0.298 86 D C -0.295 175.910 176.300 -0.159 0.000 1.136 86 D CA 0.575 54.488 54.000 -0.145 0.000 0.988 86 D CB 1.040 41.728 40.800 -0.186 0.000 1.712 86 D HN 0.073 nan 8.370 nan 0.000 0.503 87 K N 0.472 120.730 120.400 -0.237 0.000 2.502 87 K HA 0.482 4.801 4.320 -0.000 0.000 0.257 87 K C -1.025 175.366 176.600 -0.347 0.000 0.938 87 K CA -0.562 55.536 56.287 -0.315 0.000 0.819 87 K CB 2.509 34.737 32.500 -0.453 0.000 1.333 87 K HN 0.082 nan 8.250 nan 0.000 0.434 88 I N 3.230 123.631 120.570 -0.281 0.000 2.410 88 I HA 0.284 4.453 4.170 -0.000 0.000 0.286 88 I C -1.168 174.936 176.117 -0.020 0.000 1.009 88 I CA -0.887 60.341 61.300 -0.119 0.000 1.111 88 I CB 0.934 38.930 38.000 -0.006 0.000 1.262 88 I HN 0.345 nan 8.210 nan 0.000 0.443 89 Y N 6.862 127.272 120.300 0.184 0.000 2.328 89 Y HA 0.549 5.099 4.550 -0.000 0.000 0.336 89 Y C 0.236 176.335 175.900 0.332 0.000 0.960 89 Y CA -1.463 56.762 58.100 0.209 0.000 1.134 89 Y CB 1.460 39.988 38.460 0.113 0.000 1.166 89 Y HN 0.350 nan 8.280 nan 0.000 0.464 90 I N 0.477 121.321 120.570 0.458 0.000 2.648 90 I HA 0.335 4.505 4.170 -0.000 0.000 0.304 90 I C -0.311 175.978 176.117 0.287 0.000 1.009 90 I CA -0.877 60.605 61.300 0.303 0.000 1.114 90 I CB 0.638 38.697 38.000 0.098 0.000 1.293 90 I HN -0.036 nan 8.210 nan 0.000 0.449 91 H N 6.139 125.092 119.070 -0.196 0.000 2.964 91 H HA 0.151 4.707 4.556 -0.000 0.000 0.328 91 H C -1.228 174.072 175.328 -0.048 0.000 1.030 91 H CA -1.009 54.764 56.048 -0.458 0.000 1.445 91 H CB 0.782 30.089 29.762 -0.759 0.000 1.449 91 H HN 0.221 nan 8.280 nan 0.000 0.581 92 P HA -0.060 nan 4.420 nan 0.000 0.218 92 P C 0.535 177.988 177.300 0.255 0.000 1.149 92 P CA 1.390 64.597 63.100 0.179 0.000 0.817 92 P CB 0.244 31.997 31.700 0.088 0.000 0.785 93 R N -0.546 120.195 120.500 0.401 0.000 3.081 93 R HA 0.164 4.504 4.340 -0.000 0.000 0.280 93 R C 0.091 176.441 176.300 0.083 0.000 1.372 93 R CA -0.461 55.733 56.100 0.157 0.000 1.242 93 R CB -0.551 29.777 30.300 0.048 0.000 1.316 93 R HN 0.082 nan 8.270 nan 0.000 0.585 94 Y N 2.367 122.698 120.300 0.052 0.000 2.584 94 Y HA 0.043 4.593 4.550 -0.000 0.000 0.351 94 Y C -0.183 175.769 175.900 0.086 0.000 1.030 94 Y CA -2.172 55.964 58.100 0.060 0.000 1.332 94 Y CB -0.212 38.341 38.460 0.156 0.000 1.148 94 Y HN -0.219 nan 8.280 nan 0.000 0.528 95 N N 7.917 126.489 118.700 -0.212 0.000 3.188 95 N HA -0.010 4.730 4.740 -0.000 0.000 0.279 95 N C 0.365 175.567 175.510 -0.512 0.000 1.213 95 N CA -0.393 52.429 53.050 -0.380 0.000 1.138 95 N CB -0.250 38.081 38.487 -0.259 0.000 1.417 95 N HN 0.815 nan 8.380 nan 0.000 0.526 96 W N 2.375 123.146 121.300 -0.881 0.000 3.319 96 W HA 0.009 4.669 4.660 -0.000 0.000 0.297 96 W C 0.880 177.192 176.519 -0.344 0.000 1.306 96 W CA -0.416 56.521 57.345 -0.680 0.000 1.559 96 W CB -1.156 27.913 29.460 -0.653 0.000 0.990 96 W HN 0.499 nan 8.180 nan 0.000 0.746 97 E N 3.037 123.007 120.200 -0.383 0.000 2.813 97 E HA -0.389 3.961 4.350 -0.000 0.000 0.233 97 E C 0.894 177.297 176.600 -0.328 0.000 0.922 97 E CA 3.174 59.388 56.400 -0.311 0.000 1.351 97 E CB -0.779 28.753 29.700 -0.281 0.000 1.349 97 E HN 0.424 nan 8.360 nan 0.000 0.485 98 N N -0.282 118.213 118.700 -0.341 0.000 2.588 98 N HA 0.098 4.838 4.740 -0.000 0.000 0.298 98 N C -0.228 175.045 175.510 -0.394 0.000 1.718 98 N CA 0.232 53.007 53.050 -0.458 0.000 0.888 98 N CB -0.112 38.118 38.487 -0.428 0.000 1.389 98 N HN 0.451 nan 8.380 nan 0.000 0.491 99 L N -0.517 120.547 121.223 -0.265 0.000 3.829 99 L HA -0.258 4.081 4.340 -0.000 0.000 0.440 99 L C -0.387 176.523 176.870 0.065 0.000 1.192 99 L CA 0.732 55.548 54.840 -0.041 0.000 0.848 99 L CB -1.600 40.474 42.059 0.026 0.000 1.744 99 L HN 0.307 nan 8.230 nan 0.000 0.920 100 D N 1.264 121.650 120.400 -0.023 0.000 2.424 100 D HA 0.247 4.887 4.640 -0.000 0.000 0.244 100 D C 0.840 177.175 176.300 0.058 0.000 1.134 100 D CA 0.206 54.207 54.000 0.000 0.000 0.881 100 D CB 0.452 41.207 40.800 -0.075 0.000 1.191 100 D HN 0.217 nan 8.370 nan 0.000 0.445 101 R N 2.063 122.567 120.500 0.007 0.000 3.261 101 R HA -0.167 4.173 4.340 -0.000 0.000 0.257 101 R C -0.783 175.541 176.300 0.041 0.000 1.014 101 R CA 0.371 56.414 56.100 -0.095 0.000 0.681 101 R CB -1.423 28.614 30.300 -0.438 0.000 1.155 101 R HN 0.492 nan 8.270 nan 0.000 0.424 102 D N 1.471 121.952 120.400 0.135 0.000 2.688 102 D HA 0.191 4.831 4.640 -0.000 0.000 0.228 102 D C -0.112 176.211 176.300 0.038 0.000 1.116 102 D CA 0.260 54.339 54.000 0.132 0.000 1.023 102 D CB 0.043 41.028 40.800 0.307 0.000 1.100 102 D HN 0.381 nan 8.370 nan 0.000 0.487 103 I N 0.489 121.016 120.570 -0.070 0.000 2.828 103 I HA 0.662 4.832 4.170 -0.000 0.000 0.302 103 I C -1.685 174.465 176.117 0.056 0.000 1.101 103 I CA -0.616 60.702 61.300 0.030 0.000 1.031 103 I CB 1.980 40.018 38.000 0.063 0.000 1.231 103 I HN 0.160 nan 8.210 nan 0.000 0.427 104 A N 7.056 130.024 122.820 0.246 0.000 2.566 104 A HA 0.655 4.974 4.320 -0.000 0.000 0.297 104 A C -2.054 175.727 177.584 0.327 0.000 1.059 104 A CA -0.515 51.724 52.037 0.337 0.000 0.691 104 A CB 1.428 20.508 19.000 0.134 0.000 1.282 104 A HN 0.625 nan 8.150 nan 0.000 0.401 105 L N 2.061 123.477 121.223 0.321 0.000 2.307 105 L HA 0.569 4.909 4.340 -0.000 0.000 0.284 105 L C -0.996 176.029 176.870 0.259 0.000 1.023 105 L CA -0.573 54.391 54.840 0.208 0.000 0.810 105 L CB 1.562 43.574 42.059 -0.078 0.000 1.231 105 L HN 0.636 nan 8.230 nan 0.000 0.423 106 L N 4.154 125.554 121.223 0.297 0.000 2.316 106 L HA 0.436 4.776 4.340 -0.000 0.000 0.280 106 L C -0.137 176.826 176.870 0.154 0.000 1.006 106 L CA -0.475 54.468 54.840 0.171 0.000 0.836 106 L CB 1.575 43.700 42.059 0.110 0.000 1.221 106 L HN 0.486 nan 8.230 nan 0.000 0.418 107 K N 4.544 124.863 120.400 -0.136 0.000 2.284 107 K HA 0.166 4.486 4.320 -0.000 0.000 0.287 107 K C -0.187 176.201 176.600 -0.354 0.000 1.081 107 K CA -0.506 55.421 56.287 -0.599 0.000 0.910 107 K CB 0.517 32.317 32.500 -1.167 0.000 1.088 107 K HN 0.034 nan 8.250 nan 0.000 0.478 108 L N 4.703 125.762 121.223 -0.272 0.000 2.485 108 L HA 0.060 4.400 4.340 -0.000 0.000 0.275 108 L C 1.513 178.261 176.870 -0.203 0.000 1.207 108 L CA 0.016 54.754 54.840 -0.170 0.000 0.855 108 L CB 0.348 42.339 42.059 -0.113 0.000 1.114 108 L HN 0.218 nan 8.230 nan 0.000 0.485 109 K N 2.294 122.609 120.400 -0.142 0.000 2.009 109 K HA -0.088 4.232 4.320 -0.000 0.000 0.210 109 K C 1.418 177.948 176.600 -0.118 0.000 1.049 109 K CA 1.305 57.516 56.287 -0.128 0.000 0.929 109 K CB 0.261 32.708 32.500 -0.089 0.000 0.714 109 K HN 0.432 nan 8.250 nan 0.000 0.440 110 R N 0.951 121.395 120.500 -0.094 0.000 2.439 110 R HA 0.377 4.717 4.340 -0.000 0.000 0.310 110 R C -2.548 173.708 176.300 -0.075 0.000 0.955 110 R CA -2.035 54.018 56.100 -0.079 0.000 0.853 110 R CB 1.207 31.473 30.300 -0.055 0.000 1.171 110 R HN -0.020 nan 8.270 nan 0.000 0.449 111 P HA -0.126 nan 4.420 nan 0.000 0.257 111 P C -0.144 177.134 177.300 -0.037 0.000 1.162 111 P CA 0.328 63.391 63.100 -0.063 0.000 0.762 111 P CB 0.242 31.910 31.700 -0.053 0.000 0.753 112 I N 2.430 122.984 120.570 -0.027 0.000 2.932 112 I HA -0.114 4.056 4.170 -0.000 0.000 0.295 112 I C 1.198 177.312 176.117 -0.004 0.000 1.227 112 I CA 0.503 61.798 61.300 -0.009 0.000 1.429 112 I CB -0.357 37.646 38.000 0.006 0.000 1.339 112 I HN 0.403 nan 8.210 nan 0.000 0.589 113 E N 6.189 126.391 120.200 0.003 0.000 1.893 113 E HA 0.266 4.616 4.350 -0.000 0.000 0.269 113 E C -0.482 176.132 176.600 0.022 0.000 1.129 113 E CA -0.300 56.106 56.400 0.009 0.000 0.904 113 E CB -0.309 29.395 29.700 0.008 0.000 1.077 113 E HN 0.384 nan 8.360 nan 0.000 0.407 114 L N 3.196 124.431 121.223 0.019 0.000 2.573 114 L HA -0.010 4.330 4.340 -0.000 0.000 0.290 114 L C 0.428 177.338 176.870 0.067 0.000 1.247 114 L CA 0.707 55.567 54.840 0.033 0.000 0.876 114 L CB -0.099 41.965 42.059 0.009 0.000 1.123 114 L HN 0.689 nan 8.230 nan 0.000 0.505 115 S N -0.170 115.590 115.700 0.100 0.000 2.703 115 S HA 0.216 4.686 4.470 -0.000 0.000 0.273 115 S C 0.026 174.694 174.600 0.114 0.000 1.178 115 S CA -0.919 57.346 58.200 0.109 0.000 0.838 115 S CB 1.083 64.350 63.200 0.111 0.000 1.178 115 S HN 0.516 nan 8.310 nan 0.000 0.494 116 D N -0.154 120.302 120.400 0.092 0.000 2.271 116 D HA -0.017 4.623 4.640 -0.000 0.000 0.207 116 D C 0.656 176.799 176.300 -0.262 0.000 0.983 116 D CA 1.714 55.672 54.000 -0.070 0.000 0.878 116 D CB -0.245 40.492 40.800 -0.105 0.000 0.920 116 D HN 0.565 nan 8.370 nan 0.000 0.479 117 Y N -1.173 119.115 120.300 -0.021 0.000 2.483 117 Y HA 0.304 4.854 4.550 -0.000 0.000 0.258 117 Y C 0.434 176.316 175.900 -0.029 0.000 1.083 117 Y CA -0.450 57.624 58.100 -0.043 0.000 1.283 117 Y CB 0.712 39.147 38.460 -0.041 0.000 1.178 117 Y HN -0.200 nan 8.280 nan 0.000 0.515 118 I N 1.345 122.009 120.570 0.156 0.000 2.307 118 I HA 0.224 4.393 4.170 -0.000 0.000 0.287 118 I C -0.491 175.706 176.117 0.133 0.000 1.054 118 I CA -0.259 61.108 61.300 0.112 0.000 1.218 118 I CB 0.215 38.269 38.000 0.090 0.000 1.398 118 I HN 0.106 nan 8.210 nan 0.000 0.475 119 H N 7.411 126.503 119.070 0.037 0.000 2.974 119 H HA 0.452 5.008 4.556 -0.000 0.000 0.366 119 H C -2.950 172.518 175.328 0.233 0.000 1.155 119 H CA -1.701 54.402 56.048 0.092 0.000 1.186 119 H CB 3.262 33.055 29.762 0.052 0.000 1.799 119 H HN 0.205 nan 8.280 nan 0.000 0.541 120 P HA 0.051 nan 4.420 nan 0.000 0.274 120 P C 0.211 177.744 177.300 0.388 0.000 1.231 120 P CA -0.223 62.994 63.100 0.195 0.000 0.790 120 P CB 1.873 33.551 31.700 -0.037 0.000 0.951 121 V N 0.571 120.575 119.914 0.150 0.000 3.894 121 V HA 0.456 4.576 4.120 -0.000 0.000 0.268 121 V C 0.248 176.238 176.094 -0.173 0.000 0.956 121 V CA -0.164 61.991 62.300 -0.242 0.000 0.843 121 V CB -0.346 31.110 31.823 -0.611 0.000 1.198 121 V HN 0.599 nan 8.190 nan 0.000 0.393 122 C N 0.557 119.666 119.300 -0.318 0.000 2.446 122 C HA 0.606 5.065 4.460 -0.000 0.000 0.329 122 C C -0.126 174.779 174.990 -0.141 0.000 1.166 122 C CA -0.709 58.119 59.018 -0.316 0.000 1.341 122 C CB 0.232 27.499 27.740 -0.788 0.000 1.970 122 C HN 0.738 nan 8.230 nan 0.000 0.452 123 L N 5.691 126.923 121.223 0.015 0.000 2.426 123 L HA 0.306 4.646 4.340 -0.000 0.000 0.271 123 L C -1.584 175.460 176.870 0.290 0.000 1.169 123 L CA -0.846 54.071 54.840 0.128 0.000 0.836 123 L CB 0.641 42.760 42.059 0.100 0.000 1.112 123 L HN 0.446 nan 8.230 nan 0.000 0.465 124 P HA 0.130 nan 4.420 nan 0.000 0.274 124 P C -1.652 175.834 177.300 0.309 0.000 1.237 124 P CA -0.388 62.881 63.100 0.282 0.000 0.793 124 P CB 0.973 32.730 31.700 0.095 0.000 0.977 125 D N -0.276 120.216 120.400 0.152 0.000 2.547 125 D HA 0.152 4.791 4.640 -0.000 0.000 0.231 125 D C 0.835 177.123 176.300 -0.021 0.000 1.099 125 D CA -0.867 53.280 54.000 0.245 0.000 0.901 125 D CB 1.971 42.863 40.800 0.152 0.000 1.478 125 D HN 0.259 nan 8.370 nan 0.000 0.471 126 K N -0.027 120.452 120.400 0.131 0.000 2.044 126 K HA -0.355 3.964 4.320 -0.000 0.000 0.224 126 K C 1.908 178.384 176.600 -0.206 0.000 1.056 126 K CA 2.342 58.576 56.287 -0.090 0.000 0.962 126 K CB -0.137 32.435 32.500 0.119 0.000 0.730 126 K HN 0.567 nan 8.250 nan 0.000 0.453 127 Q N 0.593 120.329 119.800 -0.107 0.000 1.927 127 Q HA -0.131 4.208 4.340 -0.000 0.000 0.210 127 Q C -0.158 175.715 176.000 -0.212 0.000 1.001 127 Q CA 2.195 57.925 55.803 -0.121 0.000 0.862 127 Q CB -0.837 27.858 28.738 -0.072 0.000 0.934 127 Q HN 0.356 nan 8.270 nan 0.000 0.420 128 T N 2.227 116.619 114.554 -0.270 0.000 2.750 128 T HA 0.141 4.491 4.350 -0.000 0.000 0.277 128 T C 0.792 175.229 174.700 -0.437 0.000 0.996 128 T CA 1.003 62.840 62.100 -0.439 0.000 1.195 128 T CB -0.011 68.406 68.868 -0.753 0.000 0.963 128 T HN 0.534 nan 8.240 nan 0.000 0.516 129 L N 0.428 121.554 121.223 -0.162 0.000 2.013 129 L HA -0.164 4.176 4.340 -0.000 0.000 0.488 129 L C 0.063 176.913 176.870 -0.033 0.000 0.731 129 L CA 0.446 55.228 54.840 -0.098 0.000 2.934 129 L CB -0.797 41.127 42.059 -0.225 0.000 0.872 129 L HN 0.147 nan 8.230 nan 0.000 0.691 130 L N 3.239 124.262 121.223 -0.333 0.000 2.480 130 L HA 0.219 4.559 4.340 -0.000 0.000 0.243 130 L C -0.753 175.817 176.870 -0.499 0.000 1.315 130 L CA -0.274 54.351 54.840 -0.358 0.000 1.231 130 L CB -0.785 41.066 42.059 -0.345 0.000 1.444 130 L HN -0.333 nan 8.230 nan 0.000 0.409 131 H N 1.637 120.650 119.070 -0.094 0.000 2.589 131 H HA 0.273 4.829 4.556 -0.000 0.000 0.351 131 H C -0.099 174.970 175.328 -0.432 0.000 1.074 131 H CA -1.468 54.351 56.048 -0.381 0.000 1.203 131 H CB 1.382 30.700 29.762 -0.740 0.000 1.558 131 H HN -0.155 nan 8.280 nan 0.000 0.522 132 A N 1.339 124.055 122.820 -0.174 0.000 2.498 132 A HA 0.441 4.761 4.320 -0.000 0.000 0.239 132 A C 1.378 178.851 177.584 -0.184 0.000 1.068 132 A CA 1.061 53.016 52.037 -0.137 0.000 0.766 132 A CB -0.286 18.653 19.000 -0.101 0.000 1.003 132 A HN 1.052 nan 8.150 nan 0.000 0.497 133 G N 1.129 109.885 108.800 -0.072 0.000 2.561 133 G HA2 -0.158 3.802 3.960 -0.000 0.000 0.203 133 G HA3 -0.158 3.802 3.960 -0.000 0.000 0.203 133 G C 0.101 175.085 174.900 0.141 0.000 1.101 133 G CA -0.109 44.982 45.100 -0.016 0.000 0.711 133 G HN 0.683 nan 8.290 nan 0.000 0.511 134 F N 3.558 123.515 119.950 0.011 0.000 2.608 134 F HA 0.392 4.919 4.527 -0.000 0.000 0.380 134 F C 1.396 177.204 175.800 0.014 0.000 1.083 134 F CA -0.171 57.833 58.000 0.006 0.000 1.266 134 F CB 0.407 39.406 39.000 -0.002 0.000 1.076 134 F HN 0.153 nan 8.300 nan 0.000 0.574 135 K N 1.516 122.016 120.400 0.168 0.000 2.127 135 K HA 0.724 5.044 4.320 -0.000 0.000 0.240 135 K C 0.432 177.054 176.600 0.038 0.000 1.024 135 K CA -0.580 55.760 56.287 0.089 0.000 0.918 135 K CB 1.092 33.624 32.500 0.054 0.000 1.108 135 K HN 0.783 nan 8.250 nan 0.000 0.485 136 G N 0.066 108.819 108.800 -0.079 0.000 2.708 136 G HA2 0.468 4.428 3.960 -0.000 0.000 0.289 136 G HA3 0.468 4.428 3.960 -0.000 0.000 0.289 136 G C -1.705 172.879 174.900 -0.526 0.000 1.416 136 G CA -0.711 44.108 45.100 -0.470 0.000 0.829 136 G HN 0.458 nan 8.290 nan 0.000 0.480 137 R N 0.081 120.211 120.500 -0.616 0.000 2.439 137 R HA 0.634 4.974 4.340 -0.000 0.000 0.310 137 R C -1.571 174.491 176.300 -0.396 0.000 0.955 137 R CA -0.434 55.459 56.100 -0.345 0.000 0.853 137 R CB 1.921 32.138 30.300 -0.138 0.000 1.171 137 R HN 0.317 nan 8.270 nan 0.000 0.449 138 V N 4.005 123.777 119.914 -0.238 0.000 2.448 138 V HA 0.454 4.574 4.120 -0.000 0.000 0.295 138 V C -0.549 175.490 176.094 -0.091 0.000 1.025 138 V CA -0.458 61.770 62.300 -0.119 0.000 0.859 138 V CB 1.971 33.792 31.823 -0.003 0.000 0.988 138 V HN 0.961 nan 8.190 nan 0.000 0.431 139 T N 1.415 115.911 114.554 -0.096 0.000 2.881 139 T HA 0.856 5.206 4.350 -0.000 0.000 0.291 139 T C -0.205 174.362 174.700 -0.222 0.000 0.990 139 T CA -0.474 61.517 62.100 -0.180 0.000 0.976 139 T CB 1.670 70.409 68.868 -0.214 0.000 0.970 139 T HN 1.044 nan 8.240 nan 0.000 0.438 140 G N 0.802 109.426 108.800 -0.294 0.000 2.660 140 G HA2 0.508 4.468 3.960 -0.000 0.000 0.290 140 G HA3 0.508 4.468 3.960 -0.000 0.000 0.290 140 G C -0.834 173.847 174.900 -0.365 0.000 1.432 140 G CA -0.875 44.056 45.100 -0.281 0.000 0.807 140 G HN 0.628 nan 8.290 nan 0.000 0.485 141 W N 1.757 123.064 121.300 0.011 0.000 3.391 141 W HA 0.131 4.791 4.660 -0.000 0.000 0.372 141 W C 0.836 177.353 176.519 -0.004 0.000 1.171 141 W CA -1.157 56.183 57.345 -0.009 0.000 1.862 141 W CB 0.225 29.682 29.460 -0.006 0.000 1.048 141 W HN 0.150 nan 8.180 nan 0.000 0.726 142 G N 1.018 109.896 108.800 0.130 0.000 2.684 142 G HA2 -0.061 3.899 3.960 -0.000 0.000 0.255 142 G HA3 -0.061 3.899 3.960 -0.000 0.000 0.255 142 G C -0.262 174.670 174.900 0.055 0.000 1.219 142 G CA -0.698 44.464 45.100 0.103 0.000 0.901 142 G HN -0.303 nan 8.290 nan 0.000 0.548 143 N N -0.808 117.918 118.700 0.043 0.000 2.416 143 N HA 0.122 4.862 4.740 -0.000 0.000 0.246 143 N C 1.418 176.910 175.510 -0.030 0.000 1.260 143 N CA -0.139 52.891 53.050 -0.034 0.000 0.897 143 N CB 0.825 39.302 38.487 -0.016 0.000 1.110 143 N HN 0.520 nan 8.380 nan 0.000 0.439 144 R N 0.200 120.640 120.500 -0.099 0.000 2.200 144 R HA 0.152 4.492 4.340 -0.000 0.000 0.208 144 R C 0.110 176.410 176.300 -0.001 0.000 1.033 144 R CA 0.744 56.811 56.100 -0.055 0.000 1.000 144 R CB 0.234 30.482 30.300 -0.087 0.000 0.906 144 R HN 0.414 nan 8.270 nan 0.000 0.462 145 R N -0.646 119.872 120.500 0.031 0.000 2.855 145 R HA 0.145 4.485 4.340 -0.000 0.000 0.266 145 R C 0.222 176.711 176.300 0.314 0.000 1.034 145 R CA -0.570 55.630 56.100 0.166 0.000 0.944 145 R CB 0.982 31.419 30.300 0.229 0.000 1.219 145 R HN -0.040 nan 8.270 nan 0.000 0.474 146 E N 0.530 120.895 120.200 0.274 0.000 2.112 146 E HA -0.040 4.310 4.350 -0.000 0.000 0.190 146 E C -0.297 176.442 176.600 0.231 0.000 0.979 146 E CA 1.167 57.708 56.400 0.236 0.000 0.814 146 E CB 0.485 30.263 29.700 0.129 0.000 0.762 146 E HN 0.653 nan 8.360 nan 0.000 0.460 147 T N -2.134 112.552 114.554 0.220 0.000 2.843 147 T HA 0.251 4.601 4.350 -0.000 0.000 0.302 147 T C -1.616 173.186 174.700 0.170 0.000 1.232 147 T CA -0.969 61.072 62.100 -0.098 0.000 1.009 147 T CB 0.807 69.593 68.868 -0.138 0.000 1.254 147 T HN 0.071 nan 8.240 nan 0.000 0.504 148 W N -1.151 120.160 121.300 0.018 0.000 3.273 148 W HA 0.490 5.150 4.660 -0.000 0.000 0.395 148 W C -1.288 175.239 176.519 0.015 0.000 1.503 148 W CA -0.542 56.812 57.345 0.016 0.000 1.456 148 W CB 0.019 29.490 29.460 0.018 0.000 1.402 148 W HN -0.039 nan 8.180 nan 0.000 0.646 149 E N 1.940 122.087 120.200 -0.089 0.000 2.415 149 E HA -0.009 4.341 4.350 -0.000 0.000 0.260 149 E C 1.241 177.708 176.600 -0.221 0.000 1.016 149 E CA -0.243 56.074 56.400 -0.138 0.000 0.924 149 E CB 0.912 30.561 29.700 -0.084 0.000 0.961 149 E HN 0.152 nan 8.360 nan 0.000 0.459 150 V N 6.127 125.812 119.914 -0.382 0.000 2.300 150 V HA -0.095 4.024 4.120 -0.000 0.000 0.241 150 V C 1.265 177.167 176.094 -0.320 0.000 1.034 150 V CA 1.181 63.162 62.300 -0.532 0.000 1.021 150 V CB -0.455 30.633 31.823 -1.225 0.000 0.662 150 V HN 0.173 nan 8.190 nan 0.000 0.458 151 Q N 3.085 122.736 119.800 -0.247 0.000 2.344 151 Q HA 0.319 4.659 4.340 -0.000 0.000 0.253 151 Q C -2.212 173.759 176.000 -0.049 0.000 1.050 151 Q CA -1.683 54.052 55.803 -0.113 0.000 0.912 151 Q CB 0.149 28.843 28.738 -0.072 0.000 1.258 151 Q HN 0.155 nan 8.270 nan 0.000 0.443 152 P HA -0.125 nan 4.420 nan 0.000 0.264 152 P C 1.645 178.982 177.300 0.062 0.000 1.179 152 P CA 0.086 63.196 63.100 0.016 0.000 0.763 152 P CB 0.965 32.679 31.700 0.023 0.000 0.806 153 S N 3.163 118.892 115.700 0.047 0.000 2.338 153 S HA -0.003 4.467 4.470 -0.000 0.000 0.218 153 S C 1.109 175.779 174.600 0.116 0.000 1.032 153 S CA 0.668 58.907 58.200 0.065 0.000 0.999 153 S CB -0.497 62.734 63.200 0.051 0.000 0.905 153 S HN 0.292 nan 8.310 nan 0.000 0.439 154 V N -1.726 118.244 119.914 0.093 0.000 3.181 154 V HA 0.485 4.605 4.120 -0.000 0.000 0.314 154 V C 0.045 176.140 176.094 0.002 0.000 1.173 154 V CA -1.670 60.678 62.300 0.080 0.000 1.052 154 V CB 0.573 32.301 31.823 -0.158 0.000 1.123 154 V HN -0.472 nan 8.190 nan 0.000 0.454 155 L N 1.914 123.043 121.223 -0.157 0.000 2.554 155 L HA 0.243 4.583 4.340 -0.000 0.000 0.293 155 L C 0.145 176.723 176.870 -0.486 0.000 1.252 155 L CA 1.299 55.678 54.840 -0.769 0.000 0.862 155 L CB -0.096 41.496 42.059 -0.778 0.000 1.113 155 L HN 0.879 nan 8.230 nan 0.000 0.510 156 Q N 3.132 122.653 119.800 -0.465 0.000 2.433 156 Q HA 0.639 4.979 4.340 -0.000 0.000 0.279 156 Q C -1.377 174.484 176.000 -0.232 0.000 1.105 156 Q CA -0.684 54.963 55.803 -0.260 0.000 0.815 156 Q CB 2.362 30.999 28.738 -0.168 0.000 1.403 156 Q HN 0.580 nan 8.270 nan 0.000 0.435 157 V N 0.286 120.111 119.914 -0.149 0.000 3.040 157 V HA 0.825 4.944 4.120 -0.000 0.000 0.312 157 V C -1.625 174.434 176.094 -0.058 0.000 1.115 157 V CA -0.669 61.561 62.300 -0.118 0.000 0.998 157 V CB 2.364 34.114 31.823 -0.122 0.000 1.042 157 V HN 0.534 nan 8.190 nan 0.000 0.433 158 V N 4.749 124.639 119.914 -0.039 0.000 2.809 158 V HA 0.496 4.616 4.120 -0.000 0.000 0.290 158 V C -1.363 174.740 176.094 0.015 0.000 1.305 158 V CA -0.655 61.653 62.300 0.013 0.000 0.939 158 V CB 2.280 34.130 31.823 0.046 0.000 1.081 158 V HN 1.078 nan 8.190 nan 0.000 0.439 159 N N 6.933 125.662 118.700 0.049 0.000 2.420 159 N HA 0.653 5.393 4.740 -0.000 0.000 0.249 159 N C -0.868 174.702 175.510 0.101 0.000 1.033 159 N CA -0.189 52.882 53.050 0.035 0.000 0.944 159 N CB 1.141 39.664 38.487 0.061 0.000 1.113 159 N HN 0.592 nan 8.380 nan 0.000 0.502 160 L N 3.517 124.772 121.223 0.053 0.000 2.329 160 L HA 0.632 4.972 4.340 -0.000 0.000 0.279 160 L C -2.119 174.775 176.870 0.040 0.000 1.014 160 L CA -2.110 52.767 54.840 0.062 0.000 0.814 160 L CB 2.014 44.192 42.059 0.199 0.000 1.257 160 L HN 0.325 nan 8.230 nan 0.000 0.424 161 P HA 0.252 nan 4.420 nan 0.000 0.281 161 P C -0.965 176.370 177.300 0.058 0.000 1.249 161 P CA -0.513 62.563 63.100 -0.039 0.000 0.810 161 P CB 1.257 32.841 31.700 -0.194 0.000 1.008 162 L N 2.129 123.431 121.223 0.130 0.000 2.397 162 L HA 0.336 4.676 4.340 -0.000 0.000 0.271 162 L C 1.054 177.921 176.870 -0.004 0.000 1.148 162 L CA -0.699 54.208 54.840 0.112 0.000 0.825 162 L CB 0.733 42.834 42.059 0.069 0.000 1.117 162 L HN 0.240 nan 8.230 nan 0.000 0.456 163 V N -0.002 119.873 119.914 -0.064 0.000 2.975 163 V HA 0.373 4.493 4.120 -0.000 0.000 0.318 163 V C 0.196 176.205 176.094 -0.141 0.000 1.077 163 V CA -1.631 60.572 62.300 -0.161 0.000 1.000 163 V CB 0.265 31.859 31.823 -0.382 0.000 1.066 163 V HN -0.034 nan 8.190 nan 0.000 0.452 164 E N 1.912 122.029 120.200 -0.139 0.000 2.384 164 E HA 0.170 4.520 4.350 -0.000 0.000 0.266 164 E C 0.769 177.307 176.600 -0.104 0.000 1.012 164 E CA -0.031 56.310 56.400 -0.098 0.000 0.901 164 E CB 0.392 30.044 29.700 -0.081 0.000 0.967 164 E HN -0.015 nan 8.360 nan 0.000 0.435 165 R N 3.257 123.725 120.500 -0.053 0.000 2.091 165 R HA -0.134 4.206 4.340 -0.000 0.000 0.238 165 R C -0.770 175.514 176.300 -0.026 0.000 1.136 165 R CA 1.504 57.589 56.100 -0.026 0.000 0.959 165 R CB -1.233 29.073 30.300 0.010 0.000 0.856 165 R HN 0.484 nan 8.270 nan 0.000 0.437 166 P HA -0.132 nan 4.420 nan 0.000 0.218 166 P C 1.153 178.439 177.300 -0.022 0.000 1.146 166 P CA 1.134 64.225 63.100 -0.015 0.000 0.813 166 P CB 0.060 31.750 31.700 -0.016 0.000 0.778 167 V N -1.190 118.682 119.914 -0.070 0.000 2.488 167 V HA -0.187 3.932 4.120 -0.000 0.000 0.246 167 V C 2.488 178.510 176.094 -0.120 0.000 1.046 167 V CA 1.730 63.971 62.300 -0.099 0.000 1.053 167 V CB -1.445 30.268 31.823 -0.184 0.000 0.679 167 V HN 0.192 nan 8.190 nan 0.000 0.458 168 c N 0.035 118.535 118.600 -0.167 0.000 2.453 168 c HA -0.082 4.488 4.570 -0.000 0.000 0.277 168 c C 2.766 176.954 174.090 0.163 0.000 1.262 168 c CA 0.304 56.584 56.329 -0.081 0.000 1.718 168 c CB -0.954 41.485 42.510 -0.119 0.000 2.031 168 c HN 0.455 nan 8.230 nan 0.000 0.480 169 K N 1.825 122.295 120.400 0.116 0.000 2.063 169 K HA -0.108 4.212 4.320 -0.000 0.000 0.208 169 K C 1.987 178.651 176.600 0.108 0.000 1.048 169 K CA 1.806 58.165 56.287 0.119 0.000 0.928 169 K CB -0.716 31.824 32.500 0.066 0.000 0.713 169 K HN 0.513 nan 8.250 nan 0.000 0.442 170 A N 1.330 124.199 122.820 0.081 0.000 2.261 170 A HA -0.015 4.305 4.320 -0.000 0.000 0.208 170 A C 1.553 179.206 177.584 0.115 0.000 1.223 170 A CA 0.929 53.013 52.037 0.079 0.000 0.833 170 A CB -0.310 18.722 19.000 0.053 0.000 0.830 170 A HN 0.336 nan 8.150 nan 0.000 0.483 171 S N -1.480 114.322 115.700 0.170 0.000 2.629 171 S HA 0.094 4.564 4.470 -0.000 0.000 0.236 171 S C 0.380 175.118 174.600 0.231 0.000 1.010 171 S CA -0.262 58.070 58.200 0.220 0.000 0.981 171 S CB 0.008 63.408 63.200 0.335 0.000 0.919 171 S HN 0.012 nan 8.310 nan 0.000 0.514 172 T N 0.832 115.511 114.554 0.208 0.000 2.982 172 T HA 0.341 4.690 4.350 -0.000 0.000 0.321 172 T C 0.539 175.301 174.700 0.104 0.000 1.229 172 T CA 0.057 62.270 62.100 0.189 0.000 1.044 172 T CB 0.844 69.895 68.868 0.305 0.000 1.184 172 T HN -0.421 nan 8.240 nan 0.000 0.477 173 R N 3.513 124.048 120.500 0.058 0.000 2.092 173 R HA 0.099 4.439 4.340 -0.000 0.000 0.231 173 R C 1.133 177.415 176.300 -0.030 0.000 1.119 173 R CA 0.664 56.770 56.100 0.010 0.000 0.970 173 R CB -1.296 28.999 30.300 -0.008 0.000 0.864 173 R HN 0.682 nan 8.270 nan 0.000 0.440 174 I N 2.540 123.071 120.570 -0.065 0.000 2.993 174 I HA -0.128 4.041 4.170 -0.000 0.000 0.301 174 I C 1.221 177.252 176.117 -0.144 0.000 1.229 174 I CA 0.225 61.417 61.300 -0.181 0.000 1.435 174 I CB 0.199 37.965 38.000 -0.391 0.000 1.328 174 I HN 0.171 nan 8.210 nan 0.000 0.584 175 R N 5.407 125.797 120.500 -0.184 0.000 2.543 175 R HA 0.332 4.672 4.340 -0.000 0.000 0.277 175 R C -0.960 175.274 176.300 -0.110 0.000 1.074 175 R CA -0.281 55.743 56.100 -0.126 0.000 1.076 175 R CB 0.528 30.746 30.300 -0.136 0.000 0.993 175 R HN 0.394 nan 8.270 nan 0.000 0.459 176 I N 3.804 124.354 120.570 -0.034 0.000 2.465 176 I HA 0.192 4.362 4.170 -0.000 0.000 0.291 176 I C 0.243 176.374 176.117 0.023 0.000 1.014 176 I CA -0.576 60.739 61.300 0.025 0.000 1.093 176 I CB 1.617 39.682 38.000 0.108 0.000 1.267 176 I HN 0.189 nan 8.210 nan 0.000 0.431 177 T N 3.654 118.227 114.554 0.033 0.000 2.870 177 T HA 0.278 4.627 4.350 -0.000 0.000 0.277 177 T C 1.476 176.190 174.700 0.024 0.000 1.000 177 T CA -0.758 61.348 62.100 0.010 0.000 0.982 177 T CB 1.372 70.230 68.868 -0.017 0.000 1.249 177 T HN -0.197 nan 8.240 nan 0.000 0.589 178 D N 0.317 120.710 120.400 -0.012 0.000 2.336 178 D HA 0.105 4.745 4.640 -0.000 0.000 0.229 178 D C 0.912 177.164 176.300 -0.080 0.000 1.061 178 D CA 0.064 54.038 54.000 -0.045 0.000 0.875 178 D CB -0.204 40.560 40.800 -0.060 0.000 0.904 178 D HN 0.114 nan 8.370 nan 0.000 0.525 179 N N 0.388 119.084 118.700 -0.007 0.000 2.389 179 N HA 0.172 4.912 4.740 -0.000 0.000 0.260 179 N C -0.199 175.400 175.510 0.149 0.000 1.191 179 N CA -0.035 53.041 53.050 0.044 0.000 0.885 179 N CB 0.345 38.837 38.487 0.008 0.000 1.162 179 N HN 0.062 nan 8.380 nan 0.000 0.512 180 M N 0.094 119.797 119.600 0.172 0.000 2.356 180 M HA 0.224 4.704 4.480 -0.000 0.000 0.215 180 M C -1.058 175.379 176.300 0.229 0.000 0.978 180 M CA -0.580 54.843 55.300 0.205 0.000 0.972 180 M CB 0.134 32.876 32.600 0.236 0.000 2.529 180 M HN -0.262 nan 8.290 nan 0.000 0.447 181 F N 2.229 122.280 119.950 0.168 0.000 2.380 181 F HA 0.760 5.287 4.527 -0.000 0.000 0.319 181 F C -0.117 175.607 175.800 -0.126 0.000 1.113 181 F CA -1.283 56.752 58.000 0.058 0.000 1.056 181 F CB 0.557 39.608 39.000 0.084 0.000 1.289 181 F HN 0.238 nan 8.300 nan 0.000 0.515 182 c N 1.180 119.680 118.600 -0.165 0.000 2.971 182 c HA 1.010 5.580 4.570 -0.000 0.000 0.310 182 c C -0.687 173.293 174.090 -0.183 0.000 1.285 182 c CA -0.175 55.771 56.329 -0.639 0.000 1.593 182 c CB 0.792 42.625 42.510 -1.129 0.000 2.076 182 c HN 1.486 nan 8.230 nan 0.000 0.472 183 A N 1.134 123.861 122.820 -0.156 0.000 2.547 183 A HA 0.722 5.042 4.320 -0.000 0.000 0.297 183 A C -1.613 176.087 177.584 0.194 0.000 1.056 183 A CA -0.444 51.687 52.037 0.156 0.000 0.688 183 A CB 0.593 19.882 19.000 0.481 0.000 1.282 183 A HN 0.933 nan 8.150 nan 0.000 0.400 184 Y N 1.036 121.437 120.300 0.169 0.000 2.300 184 Y HA 0.306 4.856 4.550 -0.000 0.000 0.328 184 Y C 1.523 177.514 175.900 0.151 0.000 1.270 184 Y CA 0.365 58.554 58.100 0.149 0.000 1.352 184 Y CB 1.230 39.735 38.460 0.075 0.000 1.286 184 Y HN 0.748 nan 8.280 nan 0.000 0.536 185 K N 0.876 121.479 120.400 0.338 0.000 2.379 185 K HA 0.038 4.358 4.320 -0.000 0.000 0.194 185 K C -0.253 176.436 176.600 0.148 0.000 1.031 185 K CA 0.020 56.463 56.287 0.260 0.000 1.037 185 K CB 0.156 32.800 32.500 0.240 0.000 0.824 185 K HN 0.476 nan 8.250 nan 0.000 0.516 186 K N 2.001 122.150 120.400 -0.417 0.000 4.276 186 K HA -0.244 4.076 4.320 -0.000 0.000 0.538 186 K C -0.039 176.136 176.600 -0.709 0.000 2.296 186 K CA 1.142 56.995 56.287 -0.723 0.000 1.691 186 K CB -0.129 31.543 32.500 -1.379 0.000 1.365 186 K HN 0.301 nan 8.250 nan 0.000 0.346 187 R N 0.207 120.504 120.500 -0.338 0.000 2.748 187 R HA 0.697 5.037 4.340 -0.000 0.000 0.220 187 R C 0.358 176.672 176.300 0.023 0.000 1.404 187 R CA -0.384 55.655 56.100 -0.102 0.000 1.039 187 R CB 0.843 31.116 30.300 -0.046 0.000 1.904 187 R HN 0.851 nan 8.270 nan 0.000 0.529 188 G N 0.803 109.660 108.800 0.096 0.000 2.764 188 G HA2 0.210 4.170 3.960 -0.000 0.000 0.678 188 G HA3 0.210 4.170 3.960 -0.000 0.000 0.678 188 G C -1.870 173.130 174.900 0.168 0.000 1.341 188 G CA -0.424 44.759 45.100 0.138 0.000 0.836 188 G HN 0.678 nan 8.290 nan 0.000 0.632 189 D N 0.069 120.548 120.400 0.130 0.000 2.884 189 D HA 0.698 5.338 4.640 -0.000 0.000 0.255 189 D C 0.360 176.735 176.300 0.125 0.000 1.142 189 D CA 0.764 54.848 54.000 0.141 0.000 0.726 189 D CB 1.002 41.859 40.800 0.095 0.000 1.436 189 D HN 1.528 nan 8.370 nan 0.000 0.441 190 A N 0.831 123.749 122.820 0.164 0.000 2.346 190 A HA 0.650 4.970 4.320 -0.000 0.000 0.255 190 A C 0.343 177.998 177.584 0.118 0.000 1.113 190 A CA 0.248 52.374 52.037 0.149 0.000 0.798 190 A CB 0.297 19.427 19.000 0.216 0.000 1.073 190 A HN 0.978 nan 8.150 nan 0.000 0.502 191 c N -1.831 116.841 118.600 0.119 0.000 3.272 191 c HA 0.526 5.096 4.570 -0.000 0.000 0.363 191 c C -0.477 173.694 174.090 0.134 0.000 1.514 191 c CA -0.549 55.851 56.329 0.119 0.000 1.185 191 c CB 0.632 43.208 42.510 0.110 0.000 1.716 191 c HN 1.058 nan 8.230 nan 0.000 0.440 192 E N 0.335 120.621 120.200 0.143 0.000 2.729 192 E HA 0.374 4.724 4.350 -0.000 0.000 0.246 192 E C 0.922 177.607 176.600 0.142 0.000 0.984 192 E CA 2.234 58.725 56.400 0.151 0.000 0.951 192 E CB -0.159 29.637 29.700 0.159 0.000 0.914 192 E HN 1.468 nan 8.360 nan 0.000 0.509 193 G N 4.046 112.935 108.800 0.148 0.000 2.229 193 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.189 193 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.189 193 G C 0.320 175.316 174.900 0.161 0.000 1.000 193 G CA 0.145 45.332 45.100 0.144 0.000 0.663 193 G HN 0.585 nan 8.290 nan 0.000 0.493 194 D N 0.970 121.465 120.400 0.159 0.000 2.433 194 D HA 0.243 4.883 4.640 -0.000 0.000 0.211 194 D C 0.854 177.267 176.300 0.188 0.000 1.114 194 D CA 0.280 54.373 54.000 0.156 0.000 0.837 194 D CB 0.465 41.344 40.800 0.132 0.000 0.984 194 D HN 0.257 nan 8.370 nan 0.000 0.505 195 S N 0.504 116.331 115.700 0.212 0.000 2.670 195 S HA 0.352 4.822 4.470 -0.000 0.000 0.308 195 S C 1.541 176.255 174.600 0.191 0.000 1.232 195 S CA 0.710 59.069 58.200 0.266 0.000 1.126 195 S CB 0.567 63.972 63.200 0.342 0.000 0.897 195 S HN 0.533 nan 8.310 nan 0.000 0.508 196 G N 2.934 111.856 108.800 0.204 0.000 2.352 196 G HA2 -0.141 3.818 3.960 -0.000 0.000 0.204 196 G HA3 -0.141 3.818 3.960 -0.000 0.000 0.204 196 G C 0.442 175.446 174.900 0.175 0.000 1.004 196 G CA -0.346 44.853 45.100 0.166 0.000 0.648 196 G HN 1.132 nan 8.290 nan 0.000 0.491 197 G N 2.455 111.359 108.800 0.174 0.000 2.257 197 G HA2 0.394 4.353 3.960 -0.000 0.000 0.235 197 G HA3 0.394 4.353 3.960 -0.000 0.000 0.235 197 G C -1.539 173.451 174.900 0.150 0.000 1.225 197 G CA 0.621 45.809 45.100 0.148 0.000 0.878 197 G HN 0.471 nan 8.290 nan 0.000 0.505 198 P HA 0.177 nan 4.420 nan 0.000 0.281 198 P C -0.911 176.451 177.300 0.104 0.000 1.252 198 P CA -0.479 62.693 63.100 0.120 0.000 0.778 198 P CB 1.098 32.848 31.700 0.082 0.000 0.895 199 F N 6.198 126.111 119.950 -0.061 0.000 2.335 199 F HA 0.293 4.820 4.527 -0.000 0.000 0.365 199 F C -0.229 175.552 175.800 -0.032 0.000 1.122 199 F CA -0.652 57.270 58.000 -0.129 0.000 1.151 199 F CB 0.209 39.020 39.000 -0.315 0.000 1.282 199 F HN 0.135 nan 8.300 nan 0.000 0.513 200 V N 4.274 124.110 119.914 -0.129 0.000 2.834 200 V HA 0.637 4.757 4.120 -0.000 0.000 0.313 200 V C -0.420 175.714 176.094 0.067 0.000 1.060 200 V CA -0.923 61.377 62.300 -0.001 0.000 0.989 200 V CB 1.935 33.726 31.823 -0.054 0.000 1.041 200 V HN 0.820 nan 8.190 nan 0.000 0.459 201 M N 2.579 122.321 119.600 0.236 0.000 2.224 201 M HA 0.419 4.899 4.480 -0.000 0.000 0.281 201 M C -0.764 175.515 176.300 -0.035 0.000 1.025 201 M CA -0.498 54.864 55.300 0.104 0.000 0.954 201 M CB 2.036 34.646 32.600 0.017 0.000 1.639 201 M HN 0.923 nan 8.290 nan 0.000 0.461 202 K N 1.857 121.904 120.400 -0.588 0.000 2.368 202 K HA 0.261 4.581 4.320 -0.000 0.000 0.282 202 K C 0.262 176.576 176.600 -0.476 0.000 1.035 202 K CA 0.047 55.729 56.287 -1.009 0.000 0.973 202 K CB 1.248 32.671 32.500 -1.794 0.000 0.957 202 K HN 0.707 nan 8.250 nan 0.000 0.474 203 S N 3.408 118.947 115.700 -0.267 0.000 2.380 203 S HA -0.095 4.375 4.470 -0.000 0.000 0.168 203 S C 0.546 175.011 174.600 -0.224 0.000 1.296 203 S CA 0.972 59.044 58.200 -0.212 0.000 2.072 203 S CB -0.300 62.845 63.200 -0.093 0.000 0.456 203 S HN 0.997 nan 8.310 nan 0.000 0.388 204 N N 2.108 120.799 118.700 -0.016 0.000 2.371 204 N HA -0.332 4.408 4.740 -0.000 0.000 0.235 204 N C 0.215 175.734 175.510 0.015 0.000 1.326 204 N CA 0.210 53.272 53.050 0.019 0.000 0.785 204 N CB -1.069 37.460 38.487 0.069 0.000 1.235 204 N HN 0.467 nan 8.380 nan 0.000 0.598 205 N N -1.827 116.856 118.700 -0.028 0.000 2.713 205 N HA -0.215 4.525 4.740 -0.000 0.000 0.251 205 N C -0.873 174.594 175.510 -0.071 0.000 1.117 205 N CA 0.508 53.515 53.050 -0.072 0.000 0.770 205 N CB -0.430 38.025 38.487 -0.053 0.000 1.137 205 N HN 0.460 nan 8.380 nan 0.000 0.566 206 R N -0.872 119.636 120.500 0.013 0.000 2.404 206 R HA 0.209 4.549 4.340 -0.000 0.000 0.291 206 R C -0.268 176.005 176.300 -0.044 0.000 1.025 206 R CA -0.477 55.611 56.100 -0.021 0.000 0.991 206 R CB 0.529 30.751 30.300 -0.130 0.000 1.053 206 R HN 0.105 nan 8.270 nan 0.000 0.479 207 W N 2.897 124.151 121.300 -0.076 0.000 2.437 207 W HA 0.161 4.821 4.660 -0.000 0.000 0.312 207 W C -0.384 175.938 176.519 -0.328 0.000 1.242 207 W CA 0.032 57.321 57.345 -0.094 0.000 1.340 207 W CB 0.304 29.745 29.460 -0.031 0.000 1.327 207 W HN 0.448 nan 8.180 nan 0.000 0.476 208 Y N 1.435 121.745 120.300 0.017 0.000 2.403 208 Y HA 0.237 4.787 4.550 -0.000 0.000 0.323 208 Y C 0.418 176.270 175.900 -0.081 0.000 1.226 208 Y CA -0.995 57.068 58.100 -0.061 0.000 1.235 208 Y CB 1.186 39.609 38.460 -0.061 0.000 1.248 208 Y HN 0.241 nan 8.280 nan 0.000 0.489 209 Q N 2.576 122.402 119.800 0.044 0.000 2.368 209 Q HA 0.269 4.608 4.340 -0.000 0.000 0.263 209 Q C -0.342 175.734 176.000 0.128 0.000 1.009 209 Q CA -0.504 55.312 55.803 0.021 0.000 0.818 209 Q CB 0.858 29.544 28.738 -0.087 0.000 1.239 209 Q HN 0.798 nan 8.270 nan 0.000 0.464 210 M N 1.572 121.288 119.600 0.193 0.000 2.466 210 M HA 0.277 4.757 4.480 -0.000 0.000 0.265 210 M C 0.789 177.219 176.300 0.216 0.000 1.122 210 M CA 0.662 56.032 55.300 0.117 0.000 1.157 210 M CB 0.225 32.818 32.600 -0.012 0.000 1.352 210 M HN 0.564 nan 8.290 nan 0.000 0.464 211 G N 0.522 109.553 108.800 0.384 0.000 2.659 211 G HA2 0.691 4.651 3.960 -0.000 0.000 0.296 211 G HA3 0.691 4.651 3.960 -0.000 0.000 0.296 211 G C -1.302 173.737 174.900 0.233 0.000 1.369 211 G CA -0.618 44.707 45.100 0.376 0.000 0.937 211 G HN 0.118 nan 8.290 nan 0.000 0.485 212 I N 0.833 121.528 120.570 0.207 0.000 2.412 212 I HA 0.247 4.416 4.170 -0.000 0.000 0.296 212 I C 0.239 176.527 176.117 0.285 0.000 0.987 212 I CA -1.085 60.345 61.300 0.216 0.000 1.180 212 I CB 2.156 40.278 38.000 0.203 0.000 1.340 212 I HN 0.065 nan 8.210 nan 0.000 0.455 213 V N 5.520 125.630 119.914 0.326 0.000 2.434 213 V HA -0.057 4.063 4.120 -0.000 0.000 0.281 213 V C 0.893 177.174 176.094 0.312 0.000 1.005 213 V CA 0.709 63.270 62.300 0.435 0.000 1.089 213 V CB 0.386 32.414 31.823 0.341 0.000 0.978 213 V HN 0.985 nan 8.190 nan 0.000 0.474 214 S N 6.114 121.942 115.700 0.214 0.000 2.650 214 S HA 0.308 4.778 4.470 -0.000 0.000 0.182 214 S C 0.229 174.963 174.600 0.222 0.000 0.832 214 S CA -0.158 58.196 58.200 0.256 0.000 0.860 214 S CB 0.415 63.780 63.200 0.275 0.000 0.818 214 S HN 0.829 nan 8.310 nan 0.000 0.600 215 W N 0.695 121.991 121.300 -0.007 0.000 2.929 215 W HA 0.730 5.389 4.660 -0.000 0.000 0.345 215 W C -0.442 176.103 176.519 0.043 0.000 1.151 215 W CA -0.695 56.627 57.345 -0.039 0.000 1.111 215 W CB 0.520 29.918 29.460 -0.104 0.000 1.449 215 W HN 0.659 nan 8.180 nan 0.000 0.572 216 G N 0.437 109.415 108.800 0.295 0.000 2.556 216 G HA2 0.347 4.307 3.960 -0.000 0.000 0.294 216 G HA3 0.347 4.307 3.960 -0.000 0.000 0.294 216 G C -1.555 173.505 174.900 0.266 0.000 1.516 216 G CA -0.854 44.328 45.100 0.137 0.000 0.824 216 G HN 0.522 nan 8.290 nan 0.000 0.535 220 c N 1.726 120.369 118.600 0.071 0.000 2.508 220 c HA 0.452 5.022 4.570 -0.000 0.000 0.330 220 c C -0.312 173.807 174.090 0.048 0.000 1.435 220 c CA -0.723 55.645 56.329 0.066 0.000 1.712 220 c CB -1.696 40.869 42.510 0.092 0.000 2.741 220 c HN 0.066 nan 8.230 nan 0.000 0.562 221 R N 0.561 121.054 120.500 -0.012 0.000 6.002 221 R HA 0.008 4.348 4.340 -0.000 0.000 0.245 221 R C -2.011 174.247 176.300 -0.071 0.000 0.923 221 R CA -0.090 55.996 56.100 -0.023 0.000 1.578 221 R CB 0.722 31.019 30.300 -0.006 0.000 1.179 221 R HN -0.276 nan 8.270 nan 0.000 0.755 222 D N 1.586 121.953 120.400 -0.055 0.000 2.458 222 D HA -0.041 4.599 4.640 -0.000 0.000 0.243 222 D C 1.498 177.742 176.300 -0.093 0.000 1.146 222 D CA 0.696 54.651 54.000 -0.075 0.000 0.877 222 D CB 0.591 41.370 40.800 -0.034 0.000 1.176 222 D HN 0.251 nan 8.370 nan 0.000 0.461 223 G N 1.691 110.391 108.800 -0.167 0.000 2.175 223 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.244 223 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.244 223 G C 0.300 175.098 174.900 -0.171 0.000 0.982 223 G CA 0.015 45.042 45.100 -0.122 0.000 0.641 223 G HN 0.410 nan 8.290 nan 0.000 0.527 224 K N -0.395 119.822 120.400 -0.306 0.000 2.267 224 K HA 0.803 5.123 4.320 -0.000 0.000 0.246 224 K C -0.871 175.419 176.600 -0.517 0.000 0.954 224 K CA -0.722 55.441 56.287 -0.206 0.000 0.824 224 K CB 1.614 34.084 32.500 -0.050 0.000 1.167 224 K HN 0.219 nan 8.250 nan 0.000 0.431 225 Y N -1.454 118.767 120.300 -0.132 0.000 2.576 225 Y HA 0.479 5.029 4.550 -0.000 0.000 0.346 225 Y C 0.797 176.368 175.900 -0.548 0.000 1.018 225 Y CA -1.165 56.747 58.100 -0.313 0.000 1.050 225 Y CB 1.999 40.206 38.460 -0.420 0.000 1.280 225 Y HN 0.677 nan 8.280 nan 0.000 0.474 226 G N 0.973 109.511 108.800 -0.436 0.000 2.372 226 G HA2 0.473 4.432 3.960 -0.000 0.000 0.283 226 G HA3 0.473 4.432 3.960 -0.000 0.000 0.283 226 G C -1.489 172.563 174.900 -1.412 0.000 1.177 226 G CA -0.243 44.410 45.100 -0.746 0.000 0.842 226 G HN 0.336 nan 8.290 nan 0.000 0.503 227 F N 1.286 120.468 119.950 -1.280 0.000 2.404 227 F HA 0.427 4.954 4.527 -0.000 0.000 0.354 227 F C -0.457 174.670 175.800 -1.122 0.000 1.122 227 F CA -0.459 56.783 58.000 -1.263 0.000 1.080 227 F CB 1.528 39.592 39.000 -1.561 0.000 1.131 227 F HN 0.306 nan 8.300 nan 0.000 0.471 228 Y N 0.694 120.586 120.300 -0.679 0.000 2.377 228 Y HA 0.359 4.909 4.550 -0.000 0.000 0.339 228 Y C 0.525 176.154 175.900 -0.451 0.000 1.011 228 Y CA -1.624 56.067 58.100 -0.682 0.000 1.093 228 Y CB 1.197 38.907 38.460 -1.249 0.000 1.201 228 Y HN 0.436 nan 8.280 nan 0.000 0.455 229 T N 3.422 118.009 114.554 0.055 0.000 2.908 229 T HA -0.092 4.257 4.350 -0.000 0.000 0.301 229 T C -0.023 174.838 174.700 0.268 0.000 1.019 229 T CA 0.123 62.321 62.100 0.163 0.000 1.152 229 T CB -0.253 68.725 68.868 0.185 0.000 0.966 229 T HN 0.513 nan 8.240 nan 0.000 0.540 230 H N 4.627 123.839 119.070 0.236 0.000 3.067 230 H HA 0.139 4.695 4.556 -0.000 0.000 0.265 230 H C 1.083 176.571 175.328 0.266 0.000 1.234 230 H CA -0.364 55.899 56.048 0.359 0.000 1.452 230 H CB 0.263 30.215 29.762 0.317 0.000 1.527 230 H HN 0.402 nan 8.280 nan 0.000 0.486 231 V N 6.142 126.209 119.914 0.255 0.000 2.252 231 V HA -0.331 3.789 4.120 -0.000 0.000 0.249 231 V C 2.222 178.466 176.094 0.249 0.000 1.056 231 V CA 2.090 64.525 62.300 0.226 0.000 1.022 231 V CB -0.918 31.016 31.823 0.185 0.000 0.641 231 V HN 0.636 nan 8.190 nan 0.000 0.445 232 F N 1.374 121.374 119.950 0.083 0.000 2.087 232 F HA -0.248 4.279 4.527 -0.000 0.000 0.299 232 F C 2.612 178.550 175.800 0.231 0.000 1.100 232 F CA 1.870 59.949 58.000 0.131 0.000 1.226 232 F CB -0.336 38.700 39.000 0.060 0.000 0.983 232 F HN 0.009 nan 8.300 nan 0.000 0.479 233 R N 0.676 121.384 120.500 0.346 0.000 2.096 233 R HA -0.129 4.211 4.340 -0.000 0.000 0.240 233 R C 2.182 178.483 176.300 0.002 0.000 1.139 233 R CA 1.780 57.933 56.100 0.088 0.000 0.952 233 R CB -1.511 28.870 30.300 0.136 0.000 0.854 233 R HN 0.394 nan 8.270 nan 0.000 0.436 234 L N 1.351 122.638 121.223 0.108 0.000 2.650 234 L HA 0.078 4.418 4.340 -0.000 0.000 0.235 234 L C 2.366 179.348 176.870 0.187 0.000 1.149 234 L CA 0.207 55.145 54.840 0.163 0.000 0.887 234 L CB -0.336 41.843 42.059 0.200 0.000 1.021 234 L HN 0.163 nan 8.230 nan 0.000 0.441 235 K N 1.492 121.914 120.400 0.037 0.000 2.044 235 K HA -0.265 4.055 4.320 -0.000 0.000 0.210 235 K C 2.093 178.706 176.600 0.021 0.000 1.049 235 K CA 1.653 57.947 56.287 0.013 0.000 0.927 235 K CB 0.053 32.489 32.500 -0.107 0.000 0.713 235 K HN 0.167 nan 8.250 nan 0.000 0.443 236 K N -0.252 120.144 120.400 -0.007 0.000 2.059 236 K HA -0.233 4.087 4.320 -0.000 0.000 0.212 236 K C 1.921 178.572 176.600 0.085 0.000 1.050 236 K CA 2.118 58.416 56.287 0.018 0.000 0.927 236 K CB -0.372 32.137 32.500 0.016 0.000 0.714 236 K HN 0.347 nan 8.250 nan 0.000 0.447 237 W N 1.492 122.763 121.300 -0.048 0.000 2.353 237 W HA -0.193 4.467 4.660 -0.000 0.000 0.319 237 W C 1.535 177.989 176.519 -0.109 0.000 1.207 237 W CA 1.828 59.130 57.345 -0.072 0.000 1.291 237 W CB -0.533 28.917 29.460 -0.017 0.000 1.159 237 W HN 0.026 nan 8.180 nan 0.000 0.478 238 I N -0.750 119.815 120.570 -0.010 0.000 2.147 238 I HA -0.419 3.750 4.170 -0.000 0.000 0.245 238 I C 1.895 177.758 176.117 -0.423 0.000 1.059 238 I CA 1.159 62.262 61.300 -0.327 0.000 1.320 238 I CB -0.585 37.358 38.000 -0.095 0.000 1.021 238 I HN -0.347 nan 8.210 nan 0.000 0.415 239 Q N 0.609 120.269 119.800 -0.233 0.000 1.993 239 Q HA -0.138 4.202 4.340 -0.000 0.000 0.202 239 Q C 1.916 177.772 176.000 -0.240 0.000 0.984 239 Q CA 0.786 56.471 55.803 -0.197 0.000 0.837 239 Q CB -0.188 28.492 28.738 -0.098 0.000 0.902 239 Q HN 0.437 nan 8.270 nan 0.000 0.423 240 K N 1.074 121.340 120.400 -0.224 0.000 2.107 240 K HA -0.130 4.189 4.320 -0.000 0.000 0.211 240 K C 1.730 178.129 176.600 -0.335 0.000 1.049 240 K CA 0.432 56.585 56.287 -0.223 0.000 0.927 240 K CB 0.139 32.541 32.500 -0.162 0.000 0.714 240 K HN 0.013 nan 8.250 nan 0.000 0.452 241 V N 1.417 120.987 119.914 -0.574 0.000 2.223 241 V HA -0.204 3.916 4.120 -0.000 0.000 0.244 241 V C 2.169 178.050 176.094 -0.355 0.000 1.045 241 V CA 1.106 63.025 62.300 -0.634 0.000 1.000 241 V CB -0.157 31.064 31.823 -1.004 0.000 0.635 241 V HN 0.026 nan 8.190 nan 0.000 0.445 242 I N 0.287 120.602 120.570 -0.425 0.000 2.226 242 I HA -0.203 3.967 4.170 -0.000 0.000 0.245 242 I C 1.023 177.149 176.117 0.016 0.000 1.100 242 I CA 1.398 62.609 61.300 -0.148 0.000 1.374 242 I CB -0.527 37.297 38.000 -0.293 0.000 1.057 242 I HN 0.309 nan 8.210 nan 0.000 0.413 243 D N 1.262 121.619 120.400 -0.073 0.000 2.841 243 D HA 0.064 4.704 4.640 -0.000 0.000 0.244 243 D C 1.257 177.538 176.300 -0.033 0.000 1.228 243 D CA 0.371 54.352 54.000 -0.032 0.000 0.872 243 D CB 0.007 40.778 40.800 -0.048 0.000 1.082 243 D HN 0.297 nan 8.370 nan 0.000 0.457 244 R N -0.739 119.754 120.500 -0.012 0.000 2.676 244 R HA 0.151 4.491 4.340 -0.000 0.000 0.241 244 R C 1.387 177.709 176.300 0.036 0.000 0.964 244 R CA -0.358 55.733 56.100 -0.016 0.000 1.054 244 R CB 0.486 30.741 30.300 -0.076 0.000 1.603 244 R HN 0.059 nan 8.270 nan 0.000 0.577 245 L N 0.162 121.443 121.223 0.096 0.000 2.201 245 L HA 0.034 4.374 4.340 -0.000 0.000 0.212 245 L C 1.316 178.232 176.870 0.076 0.000 1.105 245 L CA 2.275 57.191 54.840 0.126 0.000 0.775 245 L CB -0.786 41.401 42.059 0.214 0.000 0.913 245 L HN 0.485 nan 8.230 nan 0.000 0.440 246 G N -2.151 106.687 108.800 0.062 0.000 2.341 246 G HA2 0.170 4.130 3.960 -0.000 0.000 0.059 246 G HA3 0.170 4.130 3.960 -0.000 0.000 0.059 246 G C -0.638 174.286 174.900 0.039 0.000 0.897 246 G CA 0.417 45.542 45.100 0.042 0.000 1.142 246 G HN 0.239 nan 8.290 nan 0.000 0.433 247 S N 0.000 115.723 115.700 0.038 0.000 2.498 247 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 247 S CA 0.000 58.221 58.200 0.035 0.000 1.107 247 S CB 0.000 63.215 63.200 0.026 0.000 0.593 247 S HN 0.000 nan 8.310 nan 0.000 0.517