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 3nr2_1_A DATA FIRST_RESID 31 DATA SEQUENCE FDPAEKYKMD HRRRGIALIF NHERFFWHLT LPERRGTCAD RDNLTRRFSD DATA SEQUENCE LGFEVKCFND LKVEELLLKI HEVSTVSHAD ADCFVCVFLS HGEGNHIYAY DATA SEQUENCE DAKIEIQTLT GLFKGDKCHS LVGKPKIFII QAARGNXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXTNIT EVDAASVYTL PAGADFLMCY SVAEGYYSHR ETVNGSWYIQ DATA SEQUENCE DLCEMLGKYG SSLEFTELLT LVNRKVSQRR VXXXXXXXXX GKKQVPCFAS DATA SEQUENCE MLTKKLHFFP KS 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 31 F HA 0.000 nan 4.527 nan 0.000 0.279 31 F C 0.000 175.803 175.800 0.005 0.000 0.967 31 F CA 0.000 58.004 58.000 0.006 0.000 1.383 31 F CB 0.000 39.004 39.000 0.006 0.000 1.145 32 D N 7.240 127.534 120.400 -0.177 0.000 2.308 32 D HA 0.511 5.153 4.640 0.002 0.000 0.242 32 D C -2.019 174.242 176.300 -0.065 0.000 1.059 32 D CA -2.250 51.717 54.000 -0.054 0.000 0.830 32 D CB 2.547 43.297 40.800 -0.084 0.000 1.161 32 D HN 0.210 nan 8.370 nan 0.000 0.494 33 P HA 0.137 nan 4.420 nan 0.000 0.229 33 P C 0.250 177.566 177.300 0.026 0.000 1.160 33 P CA 0.425 63.583 63.100 0.096 0.000 0.777 33 P CB 0.488 32.259 31.700 0.119 0.000 0.814 34 A N -0.751 122.072 122.820 0.004 0.000 2.535 34 A HA 0.130 4.452 4.320 0.002 0.000 0.273 34 A C 0.662 178.237 177.584 -0.016 0.000 1.267 34 A CA -0.283 51.760 52.037 0.009 0.000 0.940 34 A CB -0.726 18.291 19.000 0.028 0.000 1.101 34 A HN 0.103 nan 8.150 nan 0.000 0.521 35 E N 1.353 121.512 120.200 -0.069 0.000 2.502 35 E HA 0.099 4.451 4.350 0.002 0.000 0.261 35 E C -0.243 176.297 176.600 -0.100 0.000 0.974 35 E CA 0.691 57.030 56.400 -0.102 0.000 0.936 35 E CB 0.329 29.916 29.700 -0.189 0.000 0.926 35 E HN 0.429 nan 8.360 nan 0.000 0.459 36 K N 2.605 122.965 120.400 -0.066 0.000 2.352 36 K HA 0.289 4.610 4.320 0.002 0.000 0.240 36 K C -1.228 175.332 176.600 -0.068 0.000 1.017 36 K CA -0.925 55.334 56.287 -0.048 0.000 0.851 36 K CB 0.859 33.408 32.500 0.083 0.000 1.261 36 K HN 0.349 nan 8.250 nan 0.000 0.451 37 Y N 1.559 121.873 120.300 0.023 0.000 2.425 37 Y HA 0.107 4.659 4.550 0.002 0.000 0.331 37 Y C 0.971 176.909 175.900 0.063 0.000 1.157 37 Y CA 0.055 58.175 58.100 0.034 0.000 1.372 37 Y CB 0.179 38.647 38.460 0.013 0.000 1.253 37 Y HN 0.515 nan 8.280 nan 0.000 0.536 38 K N 4.742 125.302 120.400 0.268 0.000 2.382 38 K HA 0.206 4.528 4.320 0.002 0.000 0.286 38 K C -0.024 176.739 176.600 0.271 0.000 1.062 38 K CA -0.075 56.334 56.287 0.202 0.000 1.000 38 K CB -0.434 32.155 32.500 0.148 0.000 0.954 38 K HN 0.687 nan 8.250 nan 0.000 0.470 39 M N 2.788 122.511 119.600 0.205 0.000 2.869 39 M HA 0.113 4.595 4.480 0.002 0.000 0.353 39 M C -0.676 175.733 176.300 0.182 0.000 1.224 39 M CA -0.318 55.115 55.300 0.222 0.000 0.917 39 M CB 0.115 32.812 32.600 0.161 0.000 1.322 39 M HN 0.801 nan 8.290 nan 0.000 0.516 40 D N -1.110 119.351 120.400 0.102 0.000 3.010 40 D HA 0.274 4.916 4.640 0.002 0.000 0.347 40 D C -0.103 176.147 176.300 -0.083 0.000 1.340 40 D CA -0.249 53.760 54.000 0.015 0.000 0.858 40 D CB -0.270 40.519 40.800 -0.019 0.000 1.111 40 D HN 0.179 nan 8.370 nan 0.000 0.482 41 H N -1.251 117.835 119.070 0.027 0.000 2.497 41 H HA 0.395 4.952 4.556 0.002 0.000 0.348 41 H C 1.590 176.924 175.328 0.010 0.000 1.335 41 H CA -0.659 55.402 56.048 0.022 0.000 1.395 41 H CB 1.285 31.063 29.762 0.027 0.000 1.658 41 H HN -0.082 nan 8.280 nan 0.000 0.613 42 R N 0.315 120.903 120.500 0.147 0.000 2.091 42 R HA 0.025 4.366 4.340 0.002 0.000 0.238 42 R C 0.154 176.485 176.300 0.053 0.000 1.136 42 R CA 1.491 57.635 56.100 0.072 0.000 0.959 42 R CB -0.490 29.844 30.300 0.057 0.000 0.856 42 R HN 0.637 nan 8.270 nan 0.000 0.437 43 R N -1.241 119.295 120.500 0.060 0.000 2.854 43 R HA 0.479 4.820 4.340 0.002 0.000 0.271 43 R C 1.060 177.345 176.300 -0.026 0.000 0.996 43 R CA -0.674 55.430 56.100 0.007 0.000 0.961 43 R CB 1.102 31.407 30.300 0.009 0.000 1.182 43 R HN 0.081 nan 8.270 nan 0.000 0.479 44 R N 0.277 120.703 120.500 -0.125 0.000 2.093 44 R HA 0.073 4.415 4.340 0.002 0.000 0.224 44 R C 0.340 176.510 176.300 -0.218 0.000 1.101 44 R CA 1.375 57.313 56.100 -0.271 0.000 0.979 44 R CB 0.198 30.140 30.300 -0.597 0.000 0.877 44 R HN 0.877 nan 8.270 nan 0.000 0.441 45 G N -0.698 108.064 108.800 -0.063 0.000 2.347 45 G HA2 0.001 3.963 3.960 0.002 0.000 0.341 45 G HA3 0.001 3.963 3.960 0.002 0.000 0.341 45 G C -1.226 173.878 174.900 0.341 0.000 1.287 45 G CA -0.754 44.448 45.100 0.169 0.000 0.984 45 G HN 0.064 nan 8.290 nan 0.000 0.526 46 I N 0.956 121.735 120.570 0.348 0.000 2.437 46 I HA 0.600 4.771 4.170 0.002 0.000 0.298 46 I C 0.723 176.897 176.117 0.096 0.000 0.984 46 I CA -0.671 60.785 61.300 0.259 0.000 1.214 46 I CB 1.953 40.099 38.000 0.243 0.000 1.365 46 I HN 0.886 nan 8.210 nan 0.000 0.469 47 A N 7.717 130.462 122.820 -0.126 0.000 2.394 47 A HA 0.569 4.891 4.320 0.002 0.000 0.333 47 A C -0.430 176.925 177.584 -0.381 0.000 1.397 47 A CA -0.476 51.247 52.037 -0.524 0.000 0.884 47 A CB 0.150 18.655 19.000 -0.824 0.000 1.147 47 A HN 0.663 nan 8.150 nan 0.000 0.505 48 L N 2.535 123.569 121.223 -0.316 0.000 2.426 48 L HA 0.365 4.706 4.340 0.002 0.000 0.271 48 L C -0.381 176.201 176.870 -0.480 0.000 1.169 48 L CA 0.316 54.980 54.840 -0.293 0.000 0.836 48 L CB 0.751 42.761 42.059 -0.082 0.000 1.112 48 L HN 0.550 nan 8.230 nan 0.000 0.465 49 I N 2.990 123.243 120.570 -0.528 0.000 2.512 49 I HA 0.261 4.432 4.170 0.002 0.000 0.287 49 I C -1.081 174.730 176.117 -0.510 0.000 1.069 49 I CA -0.280 60.751 61.300 -0.448 0.000 1.056 49 I CB 1.782 39.594 38.000 -0.313 0.000 1.229 49 I HN 0.303 nan 8.210 nan 0.000 0.429 50 F N 4.840 124.733 119.950 -0.095 0.000 2.332 50 F HA 0.347 4.876 4.527 0.002 0.000 0.368 50 F C 0.531 176.400 175.800 0.114 0.000 1.110 50 F CA -0.406 57.626 58.000 0.052 0.000 1.087 50 F CB 0.946 40.008 39.000 0.103 0.000 1.235 50 F HN 0.437 nan 8.300 nan 0.000 0.470 51 N N 3.486 122.244 118.700 0.097 0.000 2.425 51 N HA 0.209 4.950 4.740 0.002 0.000 0.268 51 N C -1.313 174.111 175.510 -0.143 0.000 0.991 51 N CA -0.459 52.621 53.050 0.050 0.000 0.931 51 N CB 0.600 39.079 38.487 -0.013 0.000 1.130 51 N HN 0.632 nan 8.380 nan 0.000 0.493 52 H N 2.477 121.640 119.070 0.155 0.000 2.762 52 H HA 0.080 4.637 4.556 0.002 0.000 0.310 52 H C 0.065 175.356 175.328 -0.061 0.000 1.004 52 H CA -0.295 55.791 56.048 0.064 0.000 1.267 52 H CB 2.044 31.949 29.762 0.237 0.000 1.437 52 H HN 0.760 nan 8.280 nan 0.000 0.498 53 E N 3.264 123.401 120.200 -0.106 0.000 2.206 53 E HA 0.039 4.390 4.350 0.002 0.000 0.195 53 E C 0.344 176.828 176.600 -0.193 0.000 0.935 53 E CA 0.139 56.492 56.400 -0.078 0.000 0.875 53 E CB 0.841 30.526 29.700 -0.024 0.000 0.841 53 E HN 0.581 nan 8.360 nan 0.000 0.477 54 R N -0.732 119.545 120.500 -0.372 0.000 2.867 54 R HA 0.484 4.825 4.340 0.002 0.000 0.268 54 R C -1.305 174.545 176.300 -0.750 0.000 1.014 54 R CA -0.723 55.164 56.100 -0.354 0.000 0.946 54 R CB 0.928 31.232 30.300 0.007 0.000 1.208 54 R HN -0.148 nan 8.270 nan 0.000 0.477 55 F N -0.177 119.795 119.950 0.036 0.000 2.620 55 F HA 0.427 4.955 4.527 0.002 0.000 0.320 55 F C 0.077 175.596 175.800 -0.468 0.000 1.069 55 F CA -1.329 56.495 58.000 -0.293 0.000 0.953 55 F CB 1.142 40.048 39.000 -0.156 0.000 1.322 55 F HN 0.466 nan 8.300 nan 0.000 0.479 56 F N 1.800 121.233 119.950 -0.862 0.000 2.642 56 F HA -0.096 4.432 4.527 0.002 0.000 0.371 56 F C 1.045 176.753 175.800 -0.153 0.000 1.120 56 F CA -0.403 57.311 58.000 -0.477 0.000 1.331 56 F CB 0.699 39.452 39.000 -0.413 0.000 1.044 56 F HN 0.751 nan 8.300 nan 0.000 0.594 57 W N 4.117 124.960 121.300 -0.761 0.000 2.584 57 W HA 0.020 4.681 4.660 0.002 0.000 0.264 57 W C 0.818 177.061 176.519 -0.460 0.000 1.264 57 W CA 0.576 57.623 57.345 -0.496 0.000 1.306 57 W CB -0.999 28.289 29.460 -0.288 0.000 1.110 57 W HN 0.506 nan 8.180 nan 0.000 0.606 58 H N 0.497 118.748 119.070 -1.365 0.000 2.607 58 H HA 0.096 4.653 4.556 0.002 0.000 0.288 58 H C 1.082 176.156 175.328 -0.424 0.000 1.058 58 H CA -0.271 55.312 56.048 -0.775 0.000 1.178 58 H CB 0.276 29.565 29.762 -0.788 0.000 1.340 58 H HN 0.115 nan 8.280 nan 0.000 0.591 59 L N -0.665 120.400 121.223 -0.264 0.000 2.425 59 L HA 0.040 4.382 4.340 0.002 0.000 0.215 59 L C 0.996 177.743 176.870 -0.205 0.000 1.065 59 L CA 0.930 55.645 54.840 -0.207 0.000 0.842 59 L CB 0.005 41.924 42.059 -0.233 0.000 1.033 59 L HN 0.186 nan 8.230 nan 0.000 0.474 60 T N 0.600 115.070 114.554 -0.140 0.000 4.221 60 T HA -0.168 4.184 4.350 0.002 0.000 0.343 60 T C -0.147 174.458 174.700 -0.159 0.000 0.755 60 T CA 0.222 62.263 62.100 -0.098 0.000 1.949 60 T CB -1.529 67.286 68.868 -0.089 0.000 1.874 60 T HN -0.119 nan 8.240 nan 0.000 0.890 61 L N 1.051 122.166 121.223 -0.180 0.000 2.325 61 L HA 0.628 4.969 4.340 0.002 0.000 0.278 61 L C -1.826 175.027 176.870 -0.029 0.000 1.023 61 L CA -2.216 52.450 54.840 -0.290 0.000 0.811 61 L CB 0.688 42.375 42.059 -0.621 0.000 1.249 61 L HN -0.080 nan 8.230 nan 0.000 0.431 62 P HA 0.165 nan 4.420 nan 0.000 0.272 62 P C -0.553 176.957 177.300 0.350 0.000 1.223 62 P CA -0.435 62.757 63.100 0.153 0.000 0.784 62 P CB 0.472 32.252 31.700 0.133 0.000 0.923 63 E N 1.348 121.705 120.200 0.262 0.000 2.409 63 E HA 0.080 4.431 4.350 0.002 0.000 0.257 63 E C 0.104 176.845 176.600 0.234 0.000 1.150 63 E CA -0.098 56.458 56.400 0.259 0.000 0.942 63 E CB 0.468 30.255 29.700 0.146 0.000 0.979 63 E HN 0.313 nan 8.360 nan 0.000 0.447 64 R N 1.825 122.431 120.500 0.177 0.000 3.472 64 R HA 0.159 4.501 4.340 0.002 0.000 0.322 64 R C -0.186 176.164 176.300 0.084 0.000 1.330 64 R CA -0.622 55.546 56.100 0.113 0.000 1.387 64 R CB 0.314 30.653 30.300 0.065 0.000 1.446 64 R HN 0.096 nan 8.270 nan 0.000 0.628 65 R N 0.694 121.243 120.500 0.083 0.000 2.486 65 R HA -0.115 4.226 4.340 0.002 0.000 0.304 65 R C 1.010 177.351 176.300 0.067 0.000 0.913 65 R CA 1.594 57.734 56.100 0.067 0.000 1.124 65 R CB 0.294 30.632 30.300 0.064 0.000 0.891 65 R HN 0.881 nan 8.270 nan 0.000 0.410 66 G N 1.885 110.723 108.800 0.062 0.000 2.253 66 G HA2 -0.287 3.674 3.960 0.002 0.000 0.209 66 G HA3 -0.287 3.674 3.960 0.002 0.000 0.209 66 G C 0.820 175.763 174.900 0.071 0.000 0.997 66 G CA 0.361 45.502 45.100 0.068 0.000 0.640 66 G HN 0.586 nan 8.290 nan 0.000 0.496 67 T N -0.310 114.286 114.554 0.069 0.000 3.077 67 T HA -0.017 4.335 4.350 0.002 0.000 0.269 67 T C 2.303 177.037 174.700 0.057 0.000 1.146 67 T CA 2.245 64.389 62.100 0.074 0.000 1.091 67 T CB -0.632 68.283 68.868 0.080 0.000 0.892 67 T HN 0.570 nan 8.240 nan 0.000 0.533 68 C N 0.777 120.103 119.300 0.043 0.000 2.475 68 C HA 0.369 4.830 4.460 0.002 0.000 0.279 68 C C 3.124 178.130 174.990 0.026 0.000 1.322 68 C CA 0.281 59.314 59.018 0.025 0.000 1.734 68 C CB -1.264 26.486 27.740 0.017 0.000 2.005 68 C HN 0.720 nan 8.230 nan 0.000 0.495 69 A N 0.896 123.739 122.820 0.038 0.000 1.933 69 A HA -0.196 4.125 4.320 0.002 0.000 0.218 69 A C 1.718 179.328 177.584 0.044 0.000 1.175 69 A CA 2.170 54.230 52.037 0.038 0.000 0.628 69 A CB -0.560 18.470 19.000 0.050 0.000 0.814 69 A HN 0.533 nan 8.150 nan 0.000 0.444 70 D N -0.554 119.882 120.400 0.060 0.000 2.088 70 D HA -0.181 4.460 4.640 0.002 0.000 0.191 70 D C 2.093 178.423 176.300 0.050 0.000 0.992 70 D CA 1.327 55.370 54.000 0.071 0.000 0.831 70 D CB -0.457 40.402 40.800 0.099 0.000 0.973 70 D HN 0.376 nan 8.370 nan 0.000 0.447 71 R N 0.692 121.213 120.500 0.035 0.000 2.133 71 R HA -0.197 4.144 4.340 0.002 0.000 0.245 71 R C 1.388 177.684 176.300 -0.007 0.000 1.137 71 R CA 1.958 58.059 56.100 0.002 0.000 0.947 71 R CB -0.296 29.994 30.300 -0.017 0.000 0.865 71 R HN 0.146 nan 8.270 nan 0.000 0.437 72 D N -0.525 119.873 120.400 -0.003 0.000 2.149 72 D HA -0.097 4.545 4.640 0.002 0.000 0.201 72 D C 1.602 177.902 176.300 0.001 0.000 0.972 72 D CA 0.841 54.835 54.000 -0.009 0.000 0.835 72 D CB -0.475 40.319 40.800 -0.009 0.000 0.966 72 D HN 0.434 nan 8.370 nan 0.000 0.476 73 N N 0.187 118.895 118.700 0.012 0.000 2.080 73 N HA -0.096 4.645 4.740 0.002 0.000 0.189 73 N C 2.015 177.537 175.510 0.019 0.000 1.036 73 N CA 0.437 53.493 53.050 0.009 0.000 0.846 73 N CB 0.004 38.500 38.487 0.015 0.000 1.015 73 N HN 0.029 nan 8.380 nan 0.000 0.423 74 L N 0.170 121.428 121.223 0.058 0.000 2.043 74 L HA -0.211 4.130 4.340 0.002 0.000 0.212 74 L C 2.745 179.730 176.870 0.191 0.000 1.075 74 L CA 1.550 56.484 54.840 0.158 0.000 0.752 74 L CB -0.732 41.425 42.059 0.163 0.000 0.891 74 L HN 0.326 nan 8.230 nan 0.000 0.432 75 T N -0.803 113.795 114.554 0.073 0.000 2.821 75 T HA -0.193 4.158 4.350 0.002 0.000 0.267 75 T C 2.277 176.998 174.700 0.035 0.000 1.046 75 T CA 1.750 63.874 62.100 0.040 0.000 1.139 75 T CB -0.015 68.832 68.868 -0.036 0.000 0.871 75 T HN 0.425 nan 8.240 nan 0.000 0.454 76 R N 1.136 121.640 120.500 0.008 0.000 2.082 76 R HA 0.007 4.348 4.340 0.002 0.000 0.234 76 R C 2.429 178.712 176.300 -0.028 0.000 1.136 76 R CA 2.193 58.285 56.100 -0.014 0.000 0.935 76 R CB -1.286 28.998 30.300 -0.026 0.000 0.842 76 R HN 0.469 nan 8.270 nan 0.000 0.430 77 R N -0.799 119.660 120.500 -0.068 0.000 2.096 77 R HA 0.092 4.434 4.340 0.002 0.000 0.235 77 R C 2.130 178.288 176.300 -0.236 0.000 1.127 77 R CA 1.667 57.658 56.100 -0.181 0.000 0.968 77 R CB -0.543 29.583 30.300 -0.290 0.000 0.861 77 R HN 0.574 nan 8.270 nan 0.000 0.440 78 F N -0.234 119.676 119.950 -0.066 0.000 2.456 78 F HA -0.038 4.490 4.527 0.002 0.000 0.298 78 F C 2.133 177.964 175.800 0.051 0.000 1.104 78 F CA 0.813 58.790 58.000 -0.038 0.000 1.435 78 F CB 0.169 39.060 39.000 -0.182 0.000 1.078 78 F HN -0.045 nan 8.300 nan 0.000 0.546 79 S N -0.504 115.278 115.700 0.137 0.000 2.395 79 S HA -0.143 4.329 4.470 0.002 0.000 0.225 79 S C 1.367 175.976 174.600 0.014 0.000 1.027 79 S CA 1.059 59.301 58.200 0.071 0.000 0.965 79 S CB -0.279 62.938 63.200 0.028 0.000 0.812 79 S HN 0.281 nan 8.310 nan 0.000 0.482 80 D N 1.615 122.006 120.400 -0.016 0.000 2.263 80 D HA -0.007 4.634 4.640 0.002 0.000 0.208 80 D C 1.324 177.591 176.300 -0.054 0.000 0.971 80 D CA 0.709 54.684 54.000 -0.041 0.000 0.867 80 D CB -0.225 40.540 40.800 -0.058 0.000 0.929 80 D HN 0.322 nan 8.370 nan 0.000 0.492 81 L N -1.272 119.909 121.223 -0.069 0.000 2.607 81 L HA 0.270 4.611 4.340 0.002 0.000 0.228 81 L C 1.438 178.174 176.870 -0.223 0.000 1.123 81 L CA 0.321 55.081 54.840 -0.134 0.000 0.890 81 L CB 0.423 42.350 42.059 -0.220 0.000 1.103 81 L HN 0.129 nan 8.230 nan 0.000 0.468 82 G N -1.032 107.677 108.800 -0.151 0.000 2.148 82 G HA2 -0.251 3.710 3.960 0.002 0.000 0.203 82 G HA3 -0.251 3.710 3.960 0.002 0.000 0.203 82 G C 0.051 174.796 174.900 -0.259 0.000 0.993 82 G CA -0.670 44.311 45.100 -0.198 0.000 0.661 82 G HN 0.072 nan 8.290 nan 0.000 0.518 83 F N 1.378 121.292 119.950 -0.061 0.000 2.371 83 F HA 0.502 5.030 4.527 0.002 0.000 0.329 83 F C 1.075 176.844 175.800 -0.052 0.000 1.107 83 F CA -0.480 57.483 58.000 -0.062 0.000 1.137 83 F CB 0.804 39.759 39.000 -0.075 0.000 1.214 83 F HN 0.081 nan 8.300 nan 0.000 0.536 84 E N 1.753 122.052 120.200 0.166 0.000 2.001 84 E HA 0.290 4.641 4.350 0.002 0.000 0.279 84 E C -0.822 175.797 176.600 0.031 0.000 1.045 84 E CA -0.480 55.960 56.400 0.068 0.000 0.833 84 E CB 0.830 30.558 29.700 0.047 0.000 1.077 84 E HN 0.227 nan 8.360 nan 0.000 0.397 85 V N 3.938 123.844 119.914 -0.013 0.000 2.715 85 V HA 0.060 4.181 4.120 0.002 0.000 0.299 85 V C 0.321 176.315 176.094 -0.166 0.000 1.054 85 V CA 0.045 62.281 62.300 -0.106 0.000 1.077 85 V CB 0.631 32.399 31.823 -0.091 0.000 0.972 85 V HN 0.614 nan 8.190 nan 0.000 0.484 86 K N 3.483 123.730 120.400 -0.255 0.000 2.705 86 K HA 0.415 4.736 4.320 0.002 0.000 0.238 86 K C -1.451 174.751 176.600 -0.663 0.000 0.996 86 K CA -0.427 55.616 56.287 -0.406 0.000 1.007 86 K CB 1.456 33.802 32.500 -0.256 0.000 1.206 86 K HN 0.646 nan 8.250 nan 0.000 0.488 87 C N 2.537 121.431 119.300 -0.676 0.000 2.388 87 C HA 0.576 5.037 4.460 0.002 0.000 0.362 87 C C -0.148 174.305 174.990 -0.895 0.000 1.266 87 C CA -0.719 57.926 59.018 -0.621 0.000 2.028 87 C CB -0.982 26.552 27.740 -0.343 0.000 2.440 87 C HN 0.601 nan 8.230 nan 0.000 0.547 88 F N 2.019 121.806 119.950 -0.270 0.000 2.532 88 F HA 0.446 4.974 4.527 0.002 0.000 0.321 88 F C 0.372 176.094 175.800 -0.130 0.000 1.089 88 F CA -0.640 57.266 58.000 -0.157 0.000 0.926 88 F CB 1.098 40.039 39.000 -0.098 0.000 1.168 88 F HN 0.514 nan 8.300 nan 0.000 0.459 89 N N 2.607 121.341 118.700 0.057 0.000 2.372 89 N HA 0.174 4.915 4.740 0.002 0.000 0.285 89 N C -1.095 174.364 175.510 -0.084 0.000 1.008 89 N CA -0.420 52.598 53.050 -0.054 0.000 0.880 89 N CB 1.698 40.152 38.487 -0.056 0.000 1.239 89 N HN 0.680 nan 8.380 nan 0.000 0.484 90 D N 0.711 120.964 120.400 -0.245 0.000 2.911 90 D HA -0.169 4.473 4.640 0.002 0.000 0.227 90 D C 0.292 176.628 176.300 0.060 0.000 1.164 90 D CA 0.767 54.710 54.000 -0.096 0.000 0.782 90 D CB -1.073 39.724 40.800 -0.006 0.000 1.094 90 D HN 0.519 nan 8.370 nan 0.000 0.425 91 L N -0.250 121.029 121.223 0.093 0.000 2.516 91 L HA -0.014 4.328 4.340 0.002 0.000 0.288 91 L C 1.482 178.528 176.870 0.294 0.000 1.246 91 L CA 0.756 55.703 54.840 0.178 0.000 0.844 91 L CB 0.212 42.397 42.059 0.210 0.000 1.106 91 L HN -0.166 nan 8.230 nan 0.000 0.509 92 K N 0.635 121.143 120.400 0.180 0.000 2.090 92 K HA 0.192 4.513 4.320 0.002 0.000 0.250 92 K C 1.030 177.726 176.600 0.159 0.000 1.004 92 K CA -0.828 55.585 56.287 0.211 0.000 0.919 92 K CB 1.430 34.000 32.500 0.116 0.000 1.045 92 K HN 0.276 nan 8.250 nan 0.000 0.471 93 V N 1.315 121.315 119.914 0.143 0.000 2.278 93 V HA -0.309 3.812 4.120 0.002 0.000 0.251 93 V C 2.196 178.320 176.094 0.050 0.000 1.062 93 V CA 2.089 64.441 62.300 0.087 0.000 1.038 93 V CB -0.491 31.372 31.823 0.066 0.000 0.646 93 V HN 0.819 nan 8.190 nan 0.000 0.447 94 E N -0.597 119.625 120.200 0.037 0.000 2.072 94 E HA -0.230 4.122 4.350 0.002 0.000 0.191 94 E C 2.224 178.829 176.600 0.008 0.000 0.985 94 E CA 1.296 57.702 56.400 0.011 0.000 0.801 94 E CB -0.023 29.676 29.700 -0.001 0.000 0.750 94 E HN 0.694 nan 8.360 nan 0.000 0.452 95 E N 0.436 120.648 120.200 0.019 0.000 2.077 95 E HA -0.185 4.167 4.350 0.002 0.000 0.193 95 E C 2.145 178.746 176.600 0.002 0.000 0.989 95 E CA 0.864 57.270 56.400 0.009 0.000 0.800 95 E CB -0.051 29.662 29.700 0.021 0.000 0.746 95 E HN 0.234 nan 8.360 nan 0.000 0.452 96 L N 0.378 121.617 121.223 0.027 0.000 2.046 96 L HA -0.218 4.124 4.340 0.002 0.000 0.208 96 L C 1.998 178.864 176.870 -0.006 0.000 1.077 96 L CA 0.807 55.637 54.840 -0.017 0.000 0.747 96 L CB -0.055 41.977 42.059 -0.046 0.000 0.896 96 L HN 0.186 nan 8.230 nan 0.000 0.432 97 L N -1.060 120.183 121.223 0.033 0.000 2.046 97 L HA -0.237 4.104 4.340 0.002 0.000 0.208 97 L C 2.303 179.242 176.870 0.115 0.000 1.077 97 L CA 1.441 56.342 54.840 0.101 0.000 0.747 97 L CB -1.098 40.995 42.059 0.057 0.000 0.896 97 L HN 0.188 nan 8.230 nan 0.000 0.432 98 L N -0.611 120.629 121.223 0.028 0.000 1.955 98 L HA -0.212 4.129 4.340 0.002 0.000 0.213 98 L C 2.558 179.458 176.870 0.048 0.000 1.072 98 L CA 1.670 56.517 54.840 0.011 0.000 0.755 98 L CB -1.157 40.892 42.059 -0.016 0.000 0.888 98 L HN 0.203 nan 8.230 nan 0.000 0.432 99 K N -0.378 120.021 120.400 -0.001 0.000 2.032 99 K HA -0.239 4.082 4.320 0.002 0.000 0.218 99 K C 2.214 178.879 176.600 0.108 0.000 1.054 99 K CA 1.898 58.166 56.287 -0.033 0.000 0.941 99 K CB -1.032 31.302 32.500 -0.276 0.000 0.720 99 K HN 0.325 nan 8.250 nan 0.000 0.449 100 I N 0.540 121.224 120.570 0.191 0.000 2.394 100 I HA -0.265 3.906 4.170 0.002 0.000 0.251 100 I C 2.418 178.633 176.117 0.163 0.000 1.136 100 I CA 1.156 62.624 61.300 0.279 0.000 1.425 100 I CB -0.074 38.124 38.000 0.329 0.000 1.079 100 I HN 0.301 nan 8.210 nan 0.000 0.425 101 H N -0.125 118.966 119.070 0.035 0.000 2.389 101 H HA -0.185 4.372 4.556 0.002 0.000 0.299 101 H C 1.981 177.287 175.328 -0.036 0.000 1.081 101 H CA 1.435 57.461 56.048 -0.036 0.000 1.345 101 H CB 0.141 29.882 29.762 -0.034 0.000 1.393 101 H HN 0.442 nan 8.280 nan 0.000 0.520 102 E N 0.598 120.872 120.200 0.124 0.000 2.070 102 E HA -0.151 4.201 4.350 0.002 0.000 0.197 102 E C 2.298 178.920 176.600 0.036 0.000 1.004 102 E CA 1.484 57.921 56.400 0.063 0.000 0.805 102 E CB 0.230 29.965 29.700 0.058 0.000 0.744 102 E HN 0.139 nan 8.360 nan 0.000 0.451 103 V N 0.941 120.897 119.914 0.070 0.000 2.307 103 V HA -0.245 3.876 4.120 0.002 0.000 0.245 103 V C 2.505 178.628 176.094 0.048 0.000 1.045 103 V CA 1.803 64.148 62.300 0.075 0.000 1.024 103 V CB -0.757 31.154 31.823 0.147 0.000 0.651 103 V HN 0.402 nan 8.190 nan 0.000 0.449 104 S N 1.070 116.702 115.700 -0.113 0.000 2.465 104 S HA -0.209 4.262 4.470 0.002 0.000 0.241 104 S C 1.761 176.241 174.600 -0.200 0.000 1.000 104 S CA 1.902 59.851 58.200 -0.418 0.000 0.964 104 S CB -0.672 61.963 63.200 -0.942 0.000 0.763 104 S HN 0.791 nan 8.310 nan 0.000 0.512 105 T N -0.202 114.281 114.554 -0.118 0.000 3.034 105 T HA 0.285 4.636 4.350 0.002 0.000 0.248 105 T C 0.844 175.479 174.700 -0.108 0.000 1.040 105 T CA 0.252 62.291 62.100 -0.101 0.000 1.107 105 T CB -0.949 67.881 68.868 -0.064 0.000 0.932 105 T HN 0.616 nan 8.240 nan 0.000 0.474 106 V N 1.817 121.652 119.914 -0.131 0.000 2.763 106 V HA 0.409 4.531 4.120 0.002 0.000 0.306 106 V C 0.466 176.368 176.094 -0.320 0.000 1.059 106 V CA -0.980 61.204 62.300 -0.194 0.000 1.138 106 V CB 0.601 32.303 31.823 -0.202 0.000 0.940 106 V HN 0.376 nan 8.190 nan 0.000 0.489 107 S N 3.070 118.626 115.700 -0.240 0.000 2.562 107 S HA 0.218 4.689 4.470 0.002 0.000 0.281 107 S C 0.556 174.961 174.600 -0.325 0.000 1.333 107 S CA -0.180 57.903 58.200 -0.195 0.000 1.052 107 S CB -0.076 63.069 63.200 -0.092 0.000 0.884 107 S HN 0.993 nan 8.310 nan 0.000 0.506 108 H N 3.097 122.149 119.070 -0.030 0.000 2.785 108 H HA 0.293 4.851 4.556 0.002 0.000 0.268 108 H C 1.657 176.970 175.328 -0.025 0.000 1.153 108 H CA 0.518 56.548 56.048 -0.030 0.000 1.111 108 H CB 0.080 29.820 29.762 -0.036 0.000 1.633 108 H HN 0.696 nan 8.280 nan 0.000 0.576 109 A N 1.387 124.257 122.820 0.083 0.000 2.076 109 A HA -0.164 4.157 4.320 0.002 0.000 0.220 109 A C 1.684 179.336 177.584 0.113 0.000 1.160 109 A CA 1.812 53.903 52.037 0.090 0.000 0.653 109 A CB -0.147 18.899 19.000 0.077 0.000 0.801 109 A HN 0.400 nan 8.150 nan 0.000 0.455 110 D N -1.148 119.302 120.400 0.083 0.000 2.424 110 D HA 0.456 5.098 4.640 0.002 0.000 0.220 110 D C 0.206 176.549 176.300 0.073 0.000 1.150 110 D CA 0.589 54.659 54.000 0.116 0.000 0.831 110 D CB -0.131 40.714 40.800 0.075 0.000 0.981 110 D HN 0.312 nan 8.370 nan 0.000 0.500 111 A N 0.126 122.916 122.820 -0.050 0.000 2.380 111 A HA 0.437 4.758 4.320 0.002 0.000 0.315 111 A C 0.397 177.692 177.584 -0.482 0.000 1.101 111 A CA -0.618 51.343 52.037 -0.128 0.000 0.771 111 A CB 1.692 20.715 19.000 0.039 0.000 1.287 111 A HN -0.167 nan 8.150 nan 0.000 0.436 112 D N -0.207 120.004 120.400 -0.314 0.000 2.103 112 D HA 0.031 4.672 4.640 0.002 0.000 0.199 112 D C 0.891 177.073 176.300 -0.195 0.000 0.978 112 D CA 2.313 56.143 54.000 -0.284 0.000 0.829 112 D CB -0.153 40.630 40.800 -0.029 0.000 0.981 112 D HN 0.862 nan 8.370 nan 0.000 0.464 113 C N -2.369 116.885 119.300 -0.078 0.000 3.295 113 C HA 0.693 5.155 4.460 0.002 0.000 0.341 113 C C -1.357 173.674 174.990 0.068 0.000 1.418 113 C CA -1.426 57.565 59.018 -0.045 0.000 1.240 113 C CB 0.762 28.490 27.740 -0.021 0.000 1.562 113 C HN 0.090 nan 8.230 nan 0.000 0.457 114 F N 1.088 120.890 119.950 -0.246 0.000 2.532 114 F HA 0.861 5.389 4.527 0.003 0.000 0.321 114 F C -0.925 174.568 175.800 -0.511 0.000 1.089 114 F CA -1.412 56.368 58.000 -0.367 0.000 0.926 114 F CB 1.861 40.541 39.000 -0.534 0.000 1.168 114 F HN 0.694 nan 8.300 nan 0.000 0.459 115 V N 4.919 124.002 119.914 -1.387 0.000 2.638 115 V HA 0.444 4.566 4.120 0.002 0.000 0.306 115 V C -1.065 173.985 176.094 -1.741 0.000 1.052 115 V CA -0.820 60.547 62.300 -1.555 0.000 0.885 115 V CB 1.603 32.611 31.823 -1.359 0.000 0.999 115 V HN 1.001 nan 8.190 nan 0.000 0.424 116 C N 4.982 123.324 119.300 -1.596 0.000 2.498 116 C HA 0.855 5.317 4.460 0.002 0.000 0.316 116 C C -0.381 174.247 174.990 -0.603 0.000 1.209 116 C CA -0.226 58.149 59.018 -1.071 0.000 1.518 116 C CB 1.288 28.327 27.740 -1.169 0.000 2.147 116 C HN 0.718 nan 8.230 nan 0.000 0.483 117 V N 4.781 124.426 119.914 -0.449 0.000 2.604 117 V HA 0.614 4.736 4.120 0.002 0.000 0.305 117 V C -0.921 175.069 176.094 -0.172 0.000 1.043 117 V CA -0.400 61.775 62.300 -0.208 0.000 0.888 117 V CB 1.755 33.444 31.823 -0.223 0.000 0.995 117 V HN 0.730 nan 8.190 nan 0.000 0.429 118 F N 4.288 124.357 119.950 0.199 0.000 2.507 118 F HA 0.674 5.202 4.527 0.002 0.000 0.328 118 F C -0.366 175.581 175.800 0.245 0.000 1.136 118 F CA -0.523 57.649 58.000 0.287 0.000 0.930 118 F CB 1.789 40.939 39.000 0.251 0.000 1.166 118 F HN 0.197 nan 8.300 nan 0.000 0.436 119 L N 3.743 125.225 121.223 0.432 0.000 2.324 119 L HA 0.687 5.028 4.340 0.002 0.000 0.274 119 L C -0.041 177.056 176.870 0.378 0.000 1.012 119 L CA 0.026 55.067 54.840 0.334 0.000 0.859 119 L CB 1.307 43.510 42.059 0.241 0.000 1.224 119 L HN 0.694 nan 8.230 nan 0.000 0.429 120 S N 0.420 116.302 115.700 0.302 0.000 2.680 120 S HA 0.459 4.931 4.470 0.002 0.000 0.276 120 S C -1.444 173.247 174.600 0.153 0.000 1.189 120 S CA -0.732 57.645 58.200 0.295 0.000 0.909 120 S CB 0.833 64.234 63.200 0.335 0.000 1.227 120 S HN 0.534 nan 8.310 nan 0.000 0.501 121 H N -0.077 119.130 119.070 0.227 0.000 2.488 121 H HA 0.688 5.245 4.556 0.002 0.000 0.347 121 H C 0.435 175.855 175.328 0.153 0.000 1.174 121 H CA 0.495 56.605 56.048 0.105 0.000 1.307 121 H CB 1.223 30.905 29.762 -0.133 0.000 1.517 121 H HN 0.901 nan 8.280 nan 0.000 0.554 122 G N -1.039 107.912 108.800 0.252 0.000 2.742 122 G HA2 0.504 4.466 3.960 0.002 0.000 0.296 122 G HA3 0.504 4.466 3.960 0.002 0.000 0.296 122 G C -1.494 173.403 174.900 -0.004 0.000 1.436 122 G CA -0.304 44.840 45.100 0.075 0.000 0.928 122 G HN 0.697 nan 8.290 nan 0.000 0.520 123 E N -0.374 119.759 120.200 -0.111 0.000 2.241 123 E HA 0.782 5.133 4.350 0.002 0.000 0.263 123 E C 0.828 177.257 176.600 -0.285 0.000 0.882 123 E CA 0.242 56.545 56.400 -0.160 0.000 0.769 123 E CB 0.976 30.617 29.700 -0.098 0.000 1.185 123 E HN 2.585 nan 8.360 nan 0.000 0.415 124 G N 2.392 110.859 108.800 -0.555 0.000 2.559 124 G HA2 -0.374 3.587 3.960 0.002 0.000 0.282 124 G HA3 -0.374 3.587 3.960 0.002 0.000 0.282 124 G C 0.807 175.098 174.900 -1.016 0.000 1.177 124 G CA 0.954 45.314 45.100 -1.233 0.000 0.960 124 G HN 1.672 nan 8.290 nan 0.000 0.540 125 N N 0.146 118.492 118.700 -0.590 0.000 2.275 125 N HA 0.391 5.132 4.740 0.002 0.000 0.236 125 N C 0.065 175.283 175.510 -0.487 0.000 1.154 125 N CA -0.194 52.629 53.050 -0.379 0.000 0.866 125 N CB 0.268 38.639 38.487 -0.193 0.000 1.093 125 N HN 0.689 nan 8.380 nan 0.000 0.515 126 H N 0.497 119.397 119.070 -0.284 0.000 2.492 126 H HA 0.525 5.083 4.556 0.002 0.000 0.345 126 H C -1.023 174.109 175.328 -0.327 0.000 1.136 126 H CA -0.626 55.240 56.048 -0.303 0.000 1.202 126 H CB 2.405 31.956 29.762 -0.352 0.000 1.524 126 H HN 0.110 nan 8.280 nan 0.000 0.506 127 I N 2.142 122.592 120.570 -0.201 0.000 2.646 127 I HA 0.282 4.453 4.170 0.002 0.000 0.299 127 I C -1.114 174.861 176.117 -0.237 0.000 1.036 127 I CA -0.901 60.273 61.300 -0.210 0.000 1.074 127 I CB 1.413 39.280 38.000 -0.222 0.000 1.258 127 I HN 0.574 nan 8.210 nan 0.000 0.430 128 Y N 5.159 125.417 120.300 -0.070 0.000 2.327 128 Y HA 0.540 5.091 4.550 0.002 0.000 0.336 128 Y C 0.798 176.640 175.900 -0.097 0.000 1.035 128 Y CA -0.246 57.815 58.100 -0.065 0.000 1.165 128 Y CB 1.485 39.862 38.460 -0.138 0.000 1.181 128 Y HN 0.629 nan 8.280 nan 0.000 0.494 129 A N 2.978 125.874 122.820 0.126 0.000 2.599 129 A HA 0.061 4.382 4.320 0.002 0.000 0.257 129 A C 1.011 178.899 177.584 0.507 0.000 1.641 129 A CA -0.146 51.976 52.037 0.141 0.000 0.842 129 A CB -0.341 18.800 19.000 0.235 0.000 1.599 129 A HN 0.920 nan 8.150 nan 0.000 0.585 130 Y N 0.084 120.649 120.300 0.441 0.000 2.181 130 Y HA -0.244 4.307 4.550 0.002 0.000 0.288 130 Y C 1.795 177.936 175.900 0.401 0.000 1.146 130 Y CA 2.824 61.165 58.100 0.400 0.000 1.164 130 Y CB 0.165 38.766 38.460 0.235 0.000 0.982 130 Y HN 0.724 nan 8.280 nan 0.000 0.515 131 D N -1.069 119.536 120.400 0.342 0.000 2.455 131 D HA 0.329 4.971 4.640 0.002 0.000 0.228 131 D C 0.303 176.723 176.300 0.200 0.000 1.070 131 D CA 0.752 54.876 54.000 0.207 0.000 0.881 131 D CB -0.051 40.840 40.800 0.152 0.000 1.087 131 D HN 0.209 nan 8.370 nan 0.000 0.498 132 A N 0.213 123.164 122.820 0.217 0.000 2.609 132 A HA 0.537 4.858 4.320 0.002 0.000 0.291 132 A C -0.708 176.943 177.584 0.112 0.000 1.096 132 A CA -1.017 51.120 52.037 0.168 0.000 0.684 132 A CB 1.583 20.626 19.000 0.071 0.000 1.282 132 A HN 0.069 nan 8.150 nan 0.000 0.412 133 K N 0.476 120.802 120.400 -0.123 0.000 2.180 133 K HA 0.678 5.000 4.320 0.002 0.000 0.251 133 K C -0.804 175.700 176.600 -0.161 0.000 1.014 133 K CA -0.023 56.023 56.287 -0.401 0.000 0.913 133 K CB 0.528 32.510 32.500 -0.863 0.000 1.008 133 K HN 0.547 nan 8.250 nan 0.000 0.490 134 I N 0.366 120.876 120.570 -0.100 0.000 2.686 134 I HA 0.162 4.334 4.170 0.002 0.000 0.295 134 I C -0.440 175.703 176.117 0.043 0.000 1.114 134 I CA -1.116 60.183 61.300 -0.002 0.000 1.038 134 I CB 2.312 40.288 38.000 -0.039 0.000 1.238 134 I HN 0.584 nan 8.210 nan 0.000 0.420 135 E N 4.367 124.587 120.200 0.032 0.000 2.344 135 E HA 0.195 4.546 4.350 0.002 0.000 0.270 135 E C 0.695 177.186 176.600 -0.181 0.000 1.021 135 E CA -0.137 56.141 56.400 -0.204 0.000 0.887 135 E CB 1.596 31.180 29.700 -0.192 0.000 0.997 135 E HN 0.518 nan 8.360 nan 0.000 0.429 136 I N 2.351 122.775 120.570 -0.243 0.000 2.454 136 I HA -0.272 3.899 4.170 0.002 0.000 0.254 136 I C 2.327 178.347 176.117 -0.162 0.000 1.156 136 I CA 0.883 62.051 61.300 -0.221 0.000 1.433 136 I CB -0.356 37.515 38.000 -0.215 0.000 1.082 136 I HN 0.538 nan 8.210 nan 0.000 0.432 137 Q N 0.548 120.261 119.800 -0.146 0.000 2.432 137 Q HA -0.077 4.264 4.340 0.002 0.000 0.205 137 Q C 1.834 177.797 176.000 -0.063 0.000 0.945 137 Q CA 1.503 57.236 55.803 -0.115 0.000 0.924 137 Q CB -0.998 27.670 28.738 -0.117 0.000 1.016 137 Q HN 0.547 nan 8.270 nan 0.000 0.503 138 T N -1.469 113.059 114.554 -0.044 0.000 2.985 138 T HA 0.071 4.422 4.350 0.002 0.000 0.266 138 T C 1.922 176.646 174.700 0.039 0.000 1.076 138 T CA 0.400 62.500 62.100 -0.000 0.000 1.135 138 T CB -0.228 68.650 68.868 0.017 0.000 0.890 138 T HN 0.216 nan 8.240 nan 0.000 0.480 139 L N 1.506 122.766 121.223 0.063 0.000 2.102 139 L HA 0.073 4.414 4.340 0.002 0.000 0.202 139 L C 3.337 180.412 176.870 0.341 0.000 1.076 139 L CA 1.557 56.517 54.840 0.201 0.000 0.761 139 L CB -1.046 41.145 42.059 0.220 0.000 0.921 139 L HN 0.462 nan 8.230 nan 0.000 0.444 140 T N -2.869 111.760 114.554 0.125 0.000 2.851 140 T HA -0.059 4.293 4.350 0.002 0.000 0.262 140 T C 1.936 176.816 174.700 0.300 0.000 1.043 140 T CA 0.914 63.066 62.100 0.086 0.000 1.140 140 T CB -0.849 67.783 68.868 -0.394 0.000 0.872 140 T HN 0.325 nan 8.240 nan 0.000 0.446 141 G N 1.071 109.926 108.800 0.092 0.000 2.535 141 G HA2 -0.031 3.931 3.960 0.002 0.000 0.218 141 G HA3 -0.031 3.931 3.960 0.002 0.000 0.218 141 G C 1.326 176.281 174.900 0.093 0.000 1.122 141 G CA 0.373 45.505 45.100 0.054 0.000 0.769 141 G HN 0.433 nan 8.290 nan 0.000 0.549 142 L N -0.604 120.678 121.223 0.099 0.000 2.456 142 L HA 0.248 4.589 4.340 0.002 0.000 0.224 142 L C 1.267 177.945 176.870 -0.320 0.000 1.148 142 L CA 0.970 55.712 54.840 -0.165 0.000 0.825 142 L CB -0.436 41.446 42.059 -0.296 0.000 0.937 142 L HN 0.290 nan 8.230 nan 0.000 0.450 143 F N -1.724 118.354 119.950 0.214 0.000 2.746 143 F HA 0.229 4.758 4.527 0.002 0.000 0.320 143 F C 1.081 177.088 175.800 0.346 0.000 1.097 143 F CA -0.657 57.494 58.000 0.251 0.000 1.195 143 F CB 0.029 39.231 39.000 0.337 0.000 1.056 143 F HN -0.259 nan 8.300 nan 0.000 0.562 144 K N 0.617 121.284 120.400 0.445 0.000 2.414 144 K HA 0.124 4.445 4.320 0.002 0.000 0.272 144 K C 1.499 178.254 176.600 0.260 0.000 0.993 144 K CA 0.483 56.980 56.287 0.350 0.000 0.964 144 K CB 0.565 33.158 32.500 0.155 0.000 0.925 144 K HN 0.261 nan 8.250 nan 0.000 0.487 145 G N 3.323 112.273 108.800 0.250 0.000 2.703 145 G HA2 -0.399 3.563 3.960 0.002 0.000 0.222 145 G HA3 -0.399 3.563 3.960 0.002 0.000 0.222 145 G C 1.040 176.079 174.900 0.231 0.000 1.183 145 G CA 1.736 46.963 45.100 0.212 0.000 0.775 145 G HN 0.952 nan 8.290 nan 0.000 0.615 146 D N 0.463 120.960 120.400 0.160 0.000 2.271 146 D HA -0.120 4.522 4.640 0.002 0.000 0.207 146 D C 1.733 178.158 176.300 0.207 0.000 0.983 146 D CA 1.261 55.352 54.000 0.151 0.000 0.878 146 D CB -0.237 40.612 40.800 0.081 0.000 0.920 146 D HN 0.437 nan 8.370 nan 0.000 0.479 147 K N -1.085 119.401 120.400 0.143 0.000 2.413 147 K HA 0.245 4.566 4.320 0.002 0.000 0.204 147 K C -0.330 176.238 176.600 -0.053 0.000 1.041 147 K CA -0.195 56.113 56.287 0.035 0.000 1.082 147 K CB 1.132 33.614 32.500 -0.031 0.000 0.871 147 K HN 0.060 nan 8.250 nan 0.000 0.535 148 C N 1.144 120.460 119.300 0.027 0.000 2.993 148 C HA 0.215 4.676 4.460 0.002 0.000 0.298 148 C C 0.819 175.856 174.990 0.078 0.000 0.906 148 C CA -0.636 58.358 59.018 -0.041 0.000 1.090 148 C CB -1.244 26.483 27.740 -0.022 0.000 1.656 148 C HN 0.680 nan 8.230 nan 0.000 0.648 149 H N 0.505 119.611 119.070 0.060 0.000 2.521 149 H HA -0.062 4.495 4.556 0.002 0.000 0.286 149 H C 2.041 177.415 175.328 0.077 0.000 1.034 149 H CA 1.281 57.370 56.048 0.068 0.000 1.278 149 H CB 0.212 30.008 29.762 0.056 0.000 1.386 149 H HN 0.621 nan 8.280 nan 0.000 0.567 150 S N 0.884 116.656 115.700 0.121 0.000 2.500 150 S HA -0.063 4.408 4.470 0.002 0.000 0.239 150 S C 1.726 176.396 174.600 0.118 0.000 0.989 150 S CA 0.795 59.072 58.200 0.127 0.000 0.951 150 S CB 0.001 63.281 63.200 0.134 0.000 0.759 150 S HN 0.412 nan 8.310 nan 0.000 0.523 151 L N 0.881 122.164 121.223 0.100 0.000 2.609 151 L HA 0.327 4.668 4.340 0.002 0.000 0.230 151 L C 0.830 177.746 176.870 0.075 0.000 1.087 151 L CA -0.123 54.741 54.840 0.041 0.000 0.874 151 L CB 0.392 42.449 42.059 -0.004 0.000 1.114 151 L HN 0.227 nan 8.230 nan 0.000 0.488 152 V N 1.449 121.441 119.914 0.131 0.000 2.584 152 V HA 0.194 4.315 4.120 0.002 0.000 0.303 152 V C 1.238 177.408 176.094 0.126 0.000 1.035 152 V CA 1.439 63.824 62.300 0.143 0.000 1.172 152 V CB 0.239 32.155 31.823 0.154 0.000 0.896 152 V HN 0.671 nan 8.190 nan 0.000 0.486 153 G N 4.726 113.609 108.800 0.138 0.000 2.234 153 G HA2 -0.208 3.754 3.960 0.002 0.000 0.235 153 G HA3 -0.208 3.754 3.960 0.002 0.000 0.235 153 G C 0.213 175.206 174.900 0.154 0.000 0.997 153 G CA 0.325 45.525 45.100 0.167 0.000 0.623 153 G HN 0.838 nan 8.290 nan 0.000 0.514 154 K N 1.299 121.712 120.400 0.020 0.000 2.118 154 K HA 0.551 4.872 4.320 0.002 0.000 0.254 154 K C -2.858 173.539 176.600 -0.339 0.000 0.961 154 K CA -2.113 54.074 56.287 -0.167 0.000 0.876 154 K CB 1.836 34.256 32.500 -0.134 0.000 1.077 154 K HN -0.012 nan 8.250 nan 0.000 0.440 155 P HA 0.057 nan 4.420 nan 0.000 0.268 155 P C -1.255 175.838 177.300 -0.345 0.000 1.204 155 P CA -0.105 62.663 63.100 -0.554 0.000 0.768 155 P CB 0.380 31.712 31.700 -0.613 0.000 0.842 156 K N 3.246 123.427 120.400 -0.366 0.000 2.450 156 K HA 0.499 4.821 4.320 0.002 0.000 0.257 156 K C -0.742 175.642 176.600 -0.360 0.000 0.953 156 K CA -0.499 55.511 56.287 -0.463 0.000 0.844 156 K CB 0.977 33.017 32.500 -0.766 0.000 1.103 156 K HN 0.293 nan 8.250 nan 0.000 0.429 157 I N 3.646 123.942 120.570 -0.456 0.000 2.362 157 I HA 0.337 4.509 4.170 0.002 0.000 0.289 157 I C -0.866 174.960 176.117 -0.485 0.000 0.994 157 I CA -0.325 60.804 61.300 -0.286 0.000 1.158 157 I CB 0.555 38.410 38.000 -0.240 0.000 1.315 157 I HN 0.381 nan 8.210 nan 0.000 0.451 158 F N 6.487 126.330 119.950 -0.179 0.000 2.458 158 F HA 0.590 5.119 4.527 0.002 0.000 0.336 158 F C 0.116 175.876 175.800 -0.067 0.000 1.114 158 F CA -0.588 57.337 58.000 -0.126 0.000 0.987 158 F CB 1.301 40.301 39.000 -0.001 0.000 1.130 158 F HN 0.171 nan 8.300 nan 0.000 0.458 159 I N 5.184 125.810 120.570 0.093 0.000 2.406 159 I HA 0.419 4.591 4.170 0.002 0.000 0.290 159 I C -0.756 175.485 176.117 0.206 0.000 0.999 159 I CA -0.523 60.859 61.300 0.136 0.000 1.124 159 I CB 1.709 39.791 38.000 0.136 0.000 1.289 159 I HN 0.410 nan 8.210 nan 0.000 0.441 160 I N 5.932 126.592 120.570 0.150 0.000 2.448 160 I HA 0.226 4.397 4.170 0.002 0.000 0.281 160 I C -0.434 175.795 176.117 0.187 0.000 1.027 160 I CA -0.653 60.764 61.300 0.195 0.000 1.111 160 I CB 1.593 39.666 38.000 0.121 0.000 1.236 160 I HN 0.467 nan 8.210 nan 0.000 0.452 161 Q N 5.507 125.454 119.800 0.244 0.000 2.441 161 Q HA 0.626 4.967 4.340 0.002 0.000 0.234 161 Q C -0.835 175.276 176.000 0.186 0.000 1.078 161 Q CA -0.229 55.700 55.803 0.209 0.000 0.907 161 Q CB 1.499 30.392 28.738 0.259 0.000 1.269 161 Q HN 0.780 nan 8.270 nan 0.000 0.502 162 A N 1.693 124.601 122.820 0.146 0.000 2.465 162 A HA 0.898 5.220 4.320 0.002 0.000 0.292 162 A C -1.447 176.195 177.584 0.096 0.000 1.041 162 A CA 0.051 52.167 52.037 0.132 0.000 0.718 162 A CB 1.381 20.457 19.000 0.127 0.000 1.266 162 A HN 0.610 nan 8.150 nan 0.000 0.403 163 A N 1.654 124.539 122.820 0.109 0.000 2.568 163 A HA 0.879 5.200 4.320 0.002 0.000 0.291 163 A C -0.683 176.970 177.584 0.115 0.000 1.159 163 A CA -0.738 51.340 52.037 0.068 0.000 0.679 163 A CB 0.883 19.909 19.000 0.043 0.000 1.285 163 A HN 0.853 nan 8.150 nan 0.000 0.428 164 R N -0.135 120.391 120.500 0.042 0.000 2.254 164 R HA 0.489 4.830 4.340 0.002 0.000 0.318 164 R C 0.271 176.579 176.300 0.013 0.000 1.031 164 R CA 0.350 56.455 56.100 0.009 0.000 0.905 164 R CB 1.246 31.515 30.300 -0.050 0.000 1.050 164 R HN 0.939 nan 8.270 nan 0.000 0.456 165 G N 1.586 110.353 108.800 -0.054 0.000 2.377 165 G HA2 0.310 4.272 3.960 0.002 0.000 0.299 165 G HA3 0.310 4.272 3.960 0.002 0.000 0.299 165 G C 0.299 175.155 174.900 -0.073 0.000 1.150 165 G CA 0.003 45.105 45.100 0.002 0.000 0.847 165 G HN 1.012 nan 8.290 nan 0.000 0.501 188 N N 0.507 119.235 118.700 0.047 0.000 3.091 188 N HA 0.563 5.304 4.740 0.002 0.000 0.255 188 N C 0.026 175.576 175.510 0.067 0.000 1.204 188 N CA 0.254 53.339 53.050 0.059 0.000 0.990 188 N CB -0.304 38.221 38.487 0.064 0.000 1.260 188 N HN 0.964 nan 8.380 nan 0.000 0.502 189 I N 0.280 120.887 120.570 0.061 0.000 2.779 189 I HA 0.471 4.643 4.170 0.002 0.000 0.285 189 I C 0.912 177.073 176.117 0.074 0.000 1.134 189 I CA -0.329 61.009 61.300 0.062 0.000 1.398 189 I CB 0.899 38.929 38.000 0.050 0.000 1.404 189 I HN 0.528 nan 8.210 nan 0.000 0.587 190 T N 3.430 118.029 114.554 0.076 0.000 2.833 190 T HA 0.557 4.908 4.350 0.002 0.000 0.297 190 T C -0.285 174.437 174.700 0.036 0.000 1.015 190 T CA -0.397 61.749 62.100 0.077 0.000 0.963 190 T CB 0.448 69.397 68.868 0.135 0.000 0.955 190 T HN 0.882 nan 8.240 nan 0.000 0.449 191 E N 2.451 122.659 120.200 0.014 0.000 2.373 191 E HA 0.538 4.890 4.350 0.002 0.000 0.263 191 E C -0.869 175.682 176.600 -0.081 0.000 1.073 191 E CA -0.315 56.080 56.400 -0.009 0.000 0.894 191 E CB 1.164 30.874 29.700 0.017 0.000 1.008 191 E HN 0.538 nan 8.360 nan 0.000 0.420 192 V N 4.525 124.383 119.914 -0.094 0.000 2.398 192 V HA 0.237 4.359 4.120 0.002 0.000 0.282 192 V C -1.004 175.048 176.094 -0.069 0.000 1.014 192 V CA -0.898 61.281 62.300 -0.202 0.000 0.838 192 V CB 1.393 33.074 31.823 -0.237 0.000 1.018 192 V HN 0.623 nan 8.190 nan 0.000 0.432 193 D N 3.421 123.785 120.400 -0.060 0.000 2.225 193 D HA 0.610 5.252 4.640 0.002 0.000 0.249 193 D C 0.249 176.554 176.300 0.007 0.000 1.052 193 D CA -0.142 53.863 54.000 0.009 0.000 0.909 193 D CB 2.611 43.432 40.800 0.035 0.000 1.186 193 D HN 0.600 nan 8.370 nan 0.000 0.431 194 A N 0.880 123.672 122.820 -0.046 0.000 2.327 194 A HA 0.549 4.870 4.320 0.002 0.000 0.283 194 A C 0.301 177.768 177.584 -0.194 0.000 1.127 194 A CA -0.569 51.318 52.037 -0.250 0.000 0.810 194 A CB 0.527 19.375 19.000 -0.252 0.000 1.066 194 A HN 0.632 nan 8.150 nan 0.000 0.492 195 A N 1.475 124.143 122.820 -0.253 0.000 2.540 195 A HA 0.450 4.772 4.320 0.002 0.000 0.239 195 A C 1.127 178.644 177.584 -0.112 0.000 1.061 195 A CA 0.551 52.509 52.037 -0.132 0.000 0.758 195 A CB -0.157 18.779 19.000 -0.107 0.000 0.991 195 A HN 1.834 nan 8.150 nan 0.000 0.502 196 S N 0.310 115.961 115.700 -0.082 0.000 2.612 196 S HA 0.161 4.633 4.470 0.002 0.000 0.278 196 S C 0.018 174.508 174.600 -0.183 0.000 1.082 196 S CA 0.195 58.331 58.200 -0.108 0.000 1.185 196 S CB -0.268 62.873 63.200 -0.097 0.000 1.077 196 S HN 0.513 nan 8.310 nan 0.000 0.585 197 V N 4.098 123.922 119.914 -0.149 0.000 2.465 197 V HA 0.388 4.509 4.120 0.002 0.000 0.279 197 V C -0.786 175.204 176.094 -0.173 0.000 1.045 197 V CA -0.605 61.566 62.300 -0.214 0.000 0.938 197 V CB 0.202 31.978 31.823 -0.078 0.000 0.986 197 V HN 0.413 nan 8.190 nan 0.000 0.467 198 Y N 2.798 123.001 120.300 -0.161 0.000 2.650 198 Y HA 0.108 4.660 4.550 0.002 0.000 0.342 198 Y C 1.400 177.067 175.900 -0.388 0.000 1.110 198 Y CA -0.492 57.477 58.100 -0.219 0.000 1.438 198 Y CB -0.313 38.053 38.460 -0.157 0.000 1.181 198 Y HN 0.696 nan 8.280 nan 0.000 0.526 199 T N 5.498 119.773 114.554 -0.465 0.000 2.771 199 T HA 0.471 4.822 4.350 0.002 0.000 0.277 199 T C -0.608 173.863 174.700 -0.383 0.000 0.919 199 T CA -0.537 60.910 62.100 -1.088 0.000 1.163 199 T CB -1.242 67.077 68.868 -0.915 0.000 0.876 199 T HN 0.441 nan 8.240 nan 0.000 0.545 200 L N 2.636 123.794 121.223 -0.109 0.000 2.469 200 L HA 0.896 5.238 4.340 0.002 0.000 0.256 200 L C -2.862 174.104 176.870 0.160 0.000 1.006 200 L CA -2.429 52.439 54.840 0.046 0.000 0.832 200 L CB 0.374 42.430 42.059 -0.006 0.000 1.421 200 L HN 0.245 nan 8.230 nan 0.000 0.410 201 P HA 0.764 nan 4.420 nan 0.000 0.317 201 P C -0.485 176.793 177.300 -0.036 0.000 1.307 201 P CA 0.098 63.252 63.100 0.089 0.000 0.749 201 P CB 0.974 32.719 31.700 0.076 0.000 1.377 202 A N -1.315 121.415 122.820 -0.151 0.000 2.039 202 A HA 0.713 5.034 4.320 0.002 0.000 0.205 202 A C 0.744 178.057 177.584 -0.452 0.000 2.297 202 A CA 0.792 52.577 52.037 -0.420 0.000 1.472 202 A CB -0.478 17.974 19.000 -0.914 0.000 1.030 202 A HN 0.611 nan 8.150 nan 0.000 0.511 203 G N -1.609 106.739 108.800 -0.753 0.000 3.135 203 G HA2 0.600 4.562 3.960 0.002 0.000 0.278 203 G HA3 0.600 4.562 3.960 0.002 0.000 0.278 203 G C -0.254 174.655 174.900 0.015 0.000 1.302 203 G CA 0.007 44.909 45.100 -0.330 0.000 0.880 203 G HN 1.205 nan 8.290 nan 0.000 0.574 204 A N -0.271 122.645 122.820 0.161 0.000 2.511 204 A HA 0.453 4.775 4.320 0.002 0.000 0.242 204 A C 0.642 178.486 177.584 0.434 0.000 1.069 204 A CA 1.022 53.217 52.037 0.263 0.000 0.763 204 A CB -0.290 18.827 19.000 0.194 0.000 1.001 204 A HN 0.935 nan 8.150 nan 0.000 0.498 205 D N -0.826 119.788 120.400 0.358 0.000 3.076 205 D HA -0.162 4.479 4.640 0.002 0.000 0.218 205 D C -0.666 175.789 176.300 0.257 0.000 1.156 205 D CA 1.305 55.492 54.000 0.312 0.000 0.921 205 D CB -1.545 39.395 40.800 0.233 0.000 1.113 205 D HN 0.436 nan 8.370 nan 0.000 0.418 206 F N 0.325 120.361 119.950 0.144 0.000 2.385 206 F HA 0.479 5.007 4.527 0.002 0.000 0.336 206 F C 0.629 176.527 175.800 0.163 0.000 1.100 206 F CA -0.731 57.359 58.000 0.151 0.000 1.116 206 F CB 1.024 40.105 39.000 0.134 0.000 1.166 206 F HN -0.141 nan 8.300 nan 0.000 0.511 207 L N 5.469 126.865 121.223 0.289 0.000 2.342 207 L HA 0.527 4.868 4.340 0.002 0.000 0.276 207 L C -1.160 175.872 176.870 0.270 0.000 0.997 207 L CA -0.572 54.432 54.840 0.272 0.000 0.838 207 L CB 0.745 42.940 42.059 0.226 0.000 1.224 207 L HN 0.379 nan 8.230 nan 0.000 0.416 208 M N 4.453 124.206 119.600 0.255 0.000 2.209 208 M HA 0.407 4.889 4.480 0.002 0.000 0.355 208 M C -0.898 175.406 176.300 0.006 0.000 1.171 208 M CA -0.178 55.181 55.300 0.099 0.000 1.069 208 M CB 1.000 33.664 32.600 0.106 0.000 1.622 208 M HN 0.547 nan 8.290 nan 0.000 0.459 209 C N 4.259 123.450 119.300 -0.182 0.000 2.340 209 C HA 0.635 5.096 4.460 0.002 0.000 0.323 209 C C -0.812 174.003 174.990 -0.291 0.000 1.260 209 C CA -0.905 58.094 59.018 -0.031 0.000 1.464 209 C CB -0.001 27.850 27.740 0.184 0.000 2.156 209 C HN 0.714 nan 8.230 nan 0.000 0.476 210 Y N 1.501 121.852 120.300 0.086 0.000 2.335 210 Y HA 0.300 4.851 4.550 0.002 0.000 0.338 210 Y C 1.639 177.264 175.900 -0.457 0.000 0.977 210 Y CA -0.464 57.583 58.100 -0.089 0.000 1.114 210 Y CB 1.572 40.015 38.460 -0.027 0.000 1.182 210 Y HN 0.798 nan 8.280 nan 0.000 0.463 211 S N 1.086 116.447 115.700 -0.565 0.000 2.400 211 S HA -0.072 4.399 4.470 0.002 0.000 0.232 211 S C 0.500 174.894 174.600 -0.343 0.000 1.025 211 S CA 1.065 58.659 58.200 -1.009 0.000 0.993 211 S CB -0.123 62.856 63.200 -0.369 0.000 0.808 211 S HN 0.433 nan 8.310 nan 0.000 0.478 212 V N -0.205 119.649 119.914 -0.099 0.000 3.048 212 V HA 0.731 4.853 4.120 0.002 0.000 0.303 212 V C -1.067 175.036 176.094 0.016 0.000 1.214 212 V CA -0.440 61.860 62.300 -0.001 0.000 0.984 212 V CB 1.758 33.606 31.823 0.042 0.000 1.054 212 V HN 0.631 nan 8.190 nan 0.000 0.430 213 A N 3.474 126.318 122.820 0.040 0.000 2.354 213 A HA 0.752 5.073 4.320 0.002 0.000 0.321 213 A C -0.138 177.535 177.584 0.148 0.000 1.125 213 A CA -0.636 51.425 52.037 0.040 0.000 0.799 213 A CB 1.230 20.242 19.000 0.020 0.000 1.293 213 A HN 0.953 nan 8.150 nan 0.000 0.452 214 E N -0.236 120.007 120.200 0.072 0.000 2.608 214 E HA 0.221 4.572 4.350 0.002 0.000 0.259 214 E C 1.230 177.854 176.600 0.039 0.000 0.951 214 E CA 1.570 57.990 56.400 0.034 0.000 0.945 214 E CB 0.064 29.764 29.700 0.001 0.000 0.916 214 E HN 1.585 nan 8.360 nan 0.000 0.477 215 G N 2.956 111.676 108.800 -0.133 0.000 2.195 215 G HA2 -0.288 3.673 3.960 0.002 0.000 0.246 215 G HA3 -0.288 3.673 3.960 0.002 0.000 0.246 215 G C -0.423 174.124 174.900 -0.588 0.000 0.984 215 G CA 0.445 45.331 45.100 -0.357 0.000 0.633 215 G HN 0.541 nan 8.290 nan 0.000 0.525 216 Y N -1.114 119.130 120.300 -0.092 0.000 2.753 216 Y HA 0.773 5.324 4.550 0.002 0.000 0.324 216 Y C 0.207 176.012 175.900 -0.159 0.000 1.147 216 Y CA -1.386 56.743 58.100 0.049 0.000 1.173 216 Y CB 1.063 39.601 38.460 0.130 0.000 1.361 216 Y HN 0.091 nan 8.280 nan 0.000 0.545 217 Y N -0.581 119.816 120.300 0.161 0.000 2.425 217 Y HA 0.424 4.975 4.550 0.003 0.000 0.344 217 Y C -0.142 175.703 175.900 -0.093 0.000 0.969 217 Y CA -1.217 56.858 58.100 -0.043 0.000 1.052 217 Y CB 2.185 40.533 38.460 -0.186 0.000 1.215 217 Y HN 0.429 nan 8.280 nan 0.000 0.451 218 S N 3.245 118.942 115.700 -0.005 0.000 2.489 218 S HA 0.292 4.764 4.470 0.002 0.000 0.277 218 S C -0.873 173.587 174.600 -0.233 0.000 1.230 218 S CA -0.581 57.606 58.200 -0.021 0.000 1.053 218 S CB 0.043 63.259 63.200 0.026 0.000 0.955 218 S HN 0.648 nan 8.310 nan 0.000 0.488 219 H N 3.798 122.713 119.070 -0.257 0.000 2.463 219 H HA 0.453 5.010 4.556 0.002 0.000 0.332 219 H C 0.050 175.157 175.328 -0.368 0.000 1.127 219 H CA -0.711 54.999 56.048 -0.563 0.000 1.238 219 H CB 1.211 30.030 29.762 -1.572 0.000 1.478 219 H HN 0.549 nan 8.280 nan 0.000 0.499 220 R N 2.139 122.562 120.500 -0.129 0.000 2.514 220 R HA 0.187 4.528 4.340 0.002 0.000 0.296 220 R C -1.003 175.322 176.300 0.041 0.000 1.012 220 R CA -0.548 55.557 56.100 0.008 0.000 0.897 220 R CB 1.684 32.009 30.300 0.042 0.000 1.184 220 R HN 0.724 nan 8.270 nan 0.000 0.440 221 E N 1.394 121.668 120.200 0.124 0.000 2.249 221 E HA 0.068 4.419 4.350 0.002 0.000 0.280 221 E C 0.936 177.603 176.600 0.112 0.000 1.016 221 E CA -0.165 56.322 56.400 0.146 0.000 0.830 221 E CB 1.715 31.549 29.700 0.223 0.000 1.081 221 E HN 0.682 nan 8.360 nan 0.000 0.395 222 T N -0.851 113.757 114.554 0.091 0.000 2.788 222 T HA -0.136 4.215 4.350 0.002 0.000 0.268 222 T C 1.566 176.307 174.700 0.070 0.000 1.044 222 T CA 0.967 63.111 62.100 0.074 0.000 1.139 222 T CB -0.007 68.899 68.868 0.063 0.000 0.867 222 T HN 0.229 nan 8.240 nan 0.000 0.454 223 V N 1.837 121.795 119.914 0.073 0.000 2.672 223 V HA 0.056 4.178 4.120 0.002 0.000 0.242 223 V C 2.561 178.696 176.094 0.068 0.000 1.059 223 V CA 1.004 63.340 62.300 0.061 0.000 1.081 223 V CB -0.402 31.454 31.823 0.055 0.000 0.752 223 V HN 0.426 nan 8.190 nan 0.000 0.472 224 N N 0.264 119.017 118.700 0.088 0.000 2.220 224 N HA 0.201 4.942 4.740 0.002 0.000 0.182 224 N C 1.053 176.628 175.510 0.109 0.000 1.023 224 N CA 1.437 54.544 53.050 0.095 0.000 0.856 224 N CB 0.372 38.931 38.487 0.120 0.000 0.997 224 N HN 0.548 nan 8.380 nan 0.000 0.429 225 G N -0.234 108.647 108.800 0.135 0.000 2.331 225 G HA2 -0.127 3.834 3.960 0.002 0.000 0.479 225 G HA3 -0.127 3.834 3.960 0.002 0.000 0.479 225 G C -1.251 173.768 174.900 0.198 0.000 1.262 225 G CA -0.572 44.613 45.100 0.141 0.000 1.029 225 G HN 0.116 nan 8.290 nan 0.000 0.487 226 S N 0.305 116.126 115.700 0.202 0.000 2.548 226 S HA 0.316 4.787 4.470 0.002 0.000 0.277 226 S C 1.082 175.914 174.600 0.386 0.000 1.315 226 S CA -0.049 58.304 58.200 0.255 0.000 1.050 226 S CB 0.732 64.082 63.200 0.249 0.000 0.918 226 S HN 0.497 nan 8.310 nan 0.000 0.497 227 W N 2.246 123.655 121.300 0.182 0.000 2.301 227 W HA -0.209 4.452 4.660 0.002 0.000 0.325 227 W C 2.107 178.728 176.519 0.171 0.000 1.250 227 W CA 0.931 58.367 57.345 0.153 0.000 1.261 227 W CB -1.466 28.089 29.460 0.158 0.000 1.157 227 W HN 0.922 nan 8.180 nan 0.000 0.473 228 Y N 0.842 121.358 120.300 0.360 0.000 2.030 228 Y HA -0.339 4.213 4.550 0.002 0.000 0.272 228 Y C 2.365 178.372 175.900 0.177 0.000 1.185 228 Y CA 2.407 60.648 58.100 0.235 0.000 1.120 228 Y CB -0.986 37.601 38.460 0.211 0.000 0.955 228 Y HN -0.190 nan 8.280 nan 0.000 0.495 229 I N 0.349 120.965 120.570 0.076 0.000 2.179 229 I HA -0.319 3.852 4.170 0.002 0.000 0.242 229 I C 2.442 178.543 176.117 -0.027 0.000 1.088 229 I CA 1.565 62.835 61.300 -0.050 0.000 1.357 229 I CB -1.562 36.492 38.000 0.089 0.000 1.051 229 I HN 0.430 nan 8.210 nan 0.000 0.409 230 Q N 0.615 120.454 119.800 0.066 0.000 2.062 230 Q HA -0.274 4.067 4.340 0.002 0.000 0.209 230 Q C 1.903 177.896 176.000 -0.011 0.000 0.996 230 Q CA 2.280 58.111 55.803 0.046 0.000 0.859 230 Q CB -0.090 28.704 28.738 0.093 0.000 0.920 230 Q HN 0.496 nan 8.270 nan 0.000 0.415 231 D N 0.040 120.431 120.400 -0.016 0.000 2.117 231 D HA -0.125 4.517 4.640 0.002 0.000 0.198 231 D C 1.810 178.062 176.300 -0.080 0.000 0.982 231 D CA 0.537 54.512 54.000 -0.041 0.000 0.828 231 D CB -0.262 40.530 40.800 -0.013 0.000 0.967 231 D HN 0.111 nan 8.370 nan 0.000 0.464 232 L N 0.592 121.715 121.223 -0.166 0.000 2.012 232 L HA -0.161 4.180 4.340 0.002 0.000 0.210 232 L C 2.116 178.909 176.870 -0.128 0.000 1.073 232 L CA 1.643 56.362 54.840 -0.203 0.000 0.748 232 L CB -0.663 41.158 42.059 -0.396 0.000 0.891 232 L HN 0.045 nan 8.230 nan 0.000 0.431 233 C N -0.248 118.984 119.300 -0.114 0.000 2.425 233 C HA -0.157 4.304 4.460 0.002 0.000 0.277 233 C C 2.719 177.655 174.990 -0.090 0.000 1.280 233 C CA 1.119 60.075 59.018 -0.104 0.000 1.744 233 C CB -0.954 26.745 27.740 -0.068 0.000 1.989 233 C HN 0.680 nan 8.230 nan 0.000 0.491 234 E N 0.127 120.286 120.200 -0.068 0.000 2.072 234 E HA -0.179 4.172 4.350 0.002 0.000 0.191 234 E C 2.148 178.714 176.600 -0.058 0.000 0.985 234 E CA 1.101 57.464 56.400 -0.063 0.000 0.801 234 E CB -0.028 29.644 29.700 -0.047 0.000 0.750 234 E HN 0.434 nan 8.360 nan 0.000 0.452 235 M N 0.329 119.921 119.600 -0.014 0.000 2.175 235 M HA -0.092 4.390 4.480 0.002 0.000 0.264 235 M C 2.369 178.704 176.300 0.059 0.000 1.063 235 M CA 1.025 56.373 55.300 0.080 0.000 1.119 235 M CB -0.815 31.846 32.600 0.102 0.000 1.377 235 M HN 0.223 nan 8.290 nan 0.000 0.415 236 L N -0.410 120.806 121.223 -0.012 0.000 2.083 236 L HA -0.144 4.198 4.340 0.002 0.000 0.209 236 L C 2.586 179.415 176.870 -0.068 0.000 1.083 236 L CA 1.253 56.073 54.840 -0.034 0.000 0.752 236 L CB -1.169 40.789 42.059 -0.168 0.000 0.899 236 L HN 0.375 nan 8.230 nan 0.000 0.433 237 G N 0.139 108.877 108.800 -0.103 0.000 2.480 237 G HA2 -0.252 3.709 3.960 0.002 0.000 0.216 237 G HA3 -0.252 3.709 3.960 0.002 0.000 0.216 237 G C 1.651 176.453 174.900 -0.163 0.000 1.200 237 G CA 0.646 45.674 45.100 -0.121 0.000 0.782 237 G HN 0.316 nan 8.290 nan 0.000 0.554 238 K N -1.043 119.186 120.400 -0.284 0.000 2.243 238 K HA 0.090 4.412 4.320 0.002 0.000 0.201 238 K C 1.194 177.403 176.600 -0.651 0.000 1.051 238 K CA 0.821 56.753 56.287 -0.593 0.000 0.970 238 K CB 0.162 32.045 32.500 -1.028 0.000 0.755 238 K HN 0.542 nan 8.250 nan 0.000 0.465 239 Y N -1.712 118.604 120.300 0.027 0.000 2.590 239 Y HA 0.226 4.777 4.550 0.002 0.000 0.263 239 Y C 1.915 177.872 175.900 0.094 0.000 1.069 239 Y CA -0.424 57.709 58.100 0.056 0.000 1.242 239 Y CB -0.114 38.370 38.460 0.040 0.000 1.357 239 Y HN -0.015 nan 8.280 nan 0.000 0.556 240 G N 0.822 109.742 108.800 0.199 0.000 2.503 240 G HA2 -0.312 3.650 3.960 0.002 0.000 0.221 240 G HA3 -0.312 3.650 3.960 0.002 0.000 0.221 240 G C 1.607 176.681 174.900 0.290 0.000 1.131 240 G CA 1.785 47.031 45.100 0.243 0.000 0.756 240 G HN 0.440 nan 8.290 nan 0.000 0.572 241 S N -0.263 115.569 115.700 0.220 0.000 2.558 241 S HA 0.178 4.649 4.470 0.002 0.000 0.217 241 S C 2.065 176.857 174.600 0.320 0.000 0.975 241 S CA 0.918 59.265 58.200 0.245 0.000 0.912 241 S CB 0.396 63.702 63.200 0.178 0.000 0.776 241 S HN 0.365 nan 8.310 nan 0.000 0.526 242 S N 1.471 117.352 115.700 0.303 0.000 2.783 242 S HA 0.389 4.861 4.470 0.002 0.000 0.205 242 S C 0.302 175.115 174.600 0.356 0.000 0.910 242 S CA -0.387 58.029 58.200 0.361 0.000 0.861 242 S CB -0.572 62.806 63.200 0.298 0.000 0.830 242 S HN 0.235 nan 8.310 nan 0.000 0.630 243 L N 2.879 124.258 121.223 0.260 0.000 2.482 243 L HA 0.217 4.558 4.340 0.002 0.000 0.273 243 L C 0.794 177.669 176.870 0.007 0.000 1.228 243 L CA 0.291 55.226 54.840 0.159 0.000 0.827 243 L CB -0.209 41.883 42.059 0.055 0.000 1.099 243 L HN 0.308 nan 8.230 nan 0.000 0.494 244 E N 0.628 120.716 120.200 -0.186 0.000 2.360 244 E HA -0.085 4.266 4.350 0.002 0.000 0.269 244 E C 0.608 177.043 176.600 -0.275 0.000 1.022 244 E CA -0.066 55.981 56.400 -0.589 0.000 0.887 244 E CB 0.598 30.018 29.700 -0.467 0.000 0.990 244 E HN 0.445 nan 8.360 nan 0.000 0.426 245 F N 3.136 122.809 119.950 -0.460 0.000 2.134 245 F HA -0.231 4.298 4.527 0.003 0.000 0.299 245 F C 2.465 178.094 175.800 -0.285 0.000 1.097 245 F CA 2.273 60.093 58.000 -0.300 0.000 1.264 245 F CB -0.426 38.397 39.000 -0.295 0.000 1.001 245 F HN 0.603 nan 8.300 nan 0.000 0.479 246 T N -2.837 111.522 114.554 -0.324 0.000 2.867 246 T HA -0.165 4.186 4.350 0.002 0.000 0.268 246 T C 1.908 176.377 174.700 -0.386 0.000 1.057 246 T CA 1.380 63.157 62.100 -0.538 0.000 1.136 246 T CB -0.571 68.116 68.868 -0.301 0.000 0.874 246 T HN 0.440 nan 8.240 nan 0.000 0.466 247 E N 0.487 120.550 120.200 -0.229 0.000 2.051 247 E HA -0.055 4.297 4.350 0.002 0.000 0.192 247 E C 2.123 178.614 176.600 -0.182 0.000 0.991 247 E CA 1.101 57.412 56.400 -0.147 0.000 0.799 247 E CB -0.232 29.401 29.700 -0.112 0.000 0.748 247 E HN 0.544 nan 8.360 nan 0.000 0.449 248 L N 0.781 121.866 121.223 -0.230 0.000 2.056 248 L HA -0.179 4.162 4.340 0.002 0.000 0.207 248 L C 2.315 179.014 176.870 -0.286 0.000 1.078 248 L CA 0.868 55.581 54.840 -0.213 0.000 0.749 248 L CB -0.098 41.875 42.059 -0.145 0.000 0.901 248 L HN 0.187 nan 8.230 nan 0.000 0.433 249 L N -0.545 120.377 121.223 -0.502 0.000 2.012 249 L HA -0.266 4.076 4.340 0.002 0.000 0.210 249 L C 2.728 179.531 176.870 -0.112 0.000 1.073 249 L CA 2.103 56.665 54.840 -0.463 0.000 0.748 249 L CB -0.928 40.571 42.059 -0.932 0.000 0.891 249 L HN 0.435 nan 8.230 nan 0.000 0.431 250 T N -0.779 113.755 114.554 -0.033 0.000 2.881 250 T HA -0.145 4.206 4.350 0.002 0.000 0.270 250 T C 1.844 176.575 174.700 0.051 0.000 1.068 250 T CA 0.989 63.177 62.100 0.147 0.000 1.131 250 T CB -0.126 68.852 68.868 0.183 0.000 0.871 250 T HN 0.213 nan 8.240 nan 0.000 0.479 251 L N 0.475 121.686 121.223 -0.021 0.000 2.093 251 L HA -0.001 4.341 4.340 0.002 0.000 0.208 251 L C 2.803 179.679 176.870 0.010 0.000 1.085 251 L CA 0.801 55.627 54.840 -0.023 0.000 0.755 251 L CB -0.310 41.709 42.059 -0.067 0.000 0.904 251 L HN 0.190 nan 8.230 nan 0.000 0.435 252 V N -0.258 119.664 119.914 0.013 0.000 2.427 252 V HA -0.232 3.889 4.120 0.002 0.000 0.248 252 V C 2.143 178.300 176.094 0.106 0.000 1.051 252 V CA 1.501 63.828 62.300 0.045 0.000 1.048 252 V CB -0.695 31.139 31.823 0.019 0.000 0.666 252 V HN 0.472 nan 8.190 nan 0.000 0.456 253 N N 0.322 119.099 118.700 0.128 0.000 2.149 253 N HA -0.198 4.544 4.740 0.002 0.000 0.188 253 N C 1.954 177.510 175.510 0.076 0.000 1.019 253 N CA 1.616 54.741 53.050 0.126 0.000 0.857 253 N CB -0.382 38.185 38.487 0.133 0.000 0.997 253 N HN 0.470 nan 8.380 nan 0.000 0.426 254 R N 0.884 121.417 120.500 0.055 0.000 2.057 254 R HA 0.040 4.381 4.340 0.002 0.000 0.229 254 R C 1.957 178.271 176.300 0.024 0.000 1.136 254 R CA 0.953 57.072 56.100 0.032 0.000 0.952 254 R CB 0.047 30.358 30.300 0.018 0.000 0.848 254 R HN -0.034 nan 8.270 nan 0.000 0.430 255 K N 0.251 120.664 120.400 0.022 0.000 2.063 255 K HA -0.115 4.206 4.320 0.002 0.000 0.208 255 K C 1.939 178.536 176.600 -0.005 0.000 1.048 255 K CA 1.480 57.767 56.287 0.000 0.000 0.928 255 K CB -0.159 32.341 32.500 -0.000 0.000 0.713 255 K HN 0.116 nan 8.250 nan 0.000 0.442 256 V N 1.194 121.141 119.914 0.055 0.000 2.283 256 V HA -0.178 3.943 4.120 0.002 0.000 0.243 256 V C 2.141 178.300 176.094 0.108 0.000 1.039 256 V CA 1.984 64.352 62.300 0.112 0.000 1.016 256 V CB -0.656 31.308 31.823 0.235 0.000 0.650 256 V HN 0.405 nan 8.190 nan 0.000 0.449 257 S N -0.432 115.319 115.700 0.085 0.000 2.584 257 S HA -0.145 4.327 4.470 0.002 0.000 0.240 257 S C 1.323 175.954 174.600 0.052 0.000 0.975 257 S CA 0.978 59.221 58.200 0.071 0.000 0.949 257 S CB -0.396 62.821 63.200 0.027 0.000 0.761 257 S HN 0.736 nan 8.310 nan 0.000 0.536 258 Q N 0.199 120.007 119.800 0.013 0.000 2.157 258 Q HA 0.292 4.633 4.340 0.002 0.000 0.229 258 Q C -0.477 175.470 176.000 -0.089 0.000 0.827 258 Q CA -0.256 55.535 55.803 -0.020 0.000 1.055 258 Q CB 0.710 29.434 28.738 -0.024 0.000 1.157 258 Q HN 0.513 nan 8.270 nan 0.000 0.482 259 R N -0.128 120.284 120.500 -0.147 0.000 2.474 259 R HA 0.731 5.073 4.340 0.002 0.000 0.295 259 R C 0.213 176.434 176.300 -0.132 0.000 0.980 259 R CA -0.157 55.734 56.100 -0.348 0.000 0.934 259 R CB 1.103 30.801 30.300 -1.003 0.000 1.101 259 R HN 0.011 nan 8.270 nan 0.000 0.469 260 R N 1.005 121.454 120.500 -0.084 0.000 3.076 260 R HA 0.956 5.297 4.340 0.002 0.000 0.239 260 R C -0.489 175.880 176.300 0.115 0.000 1.392 260 R CA 0.121 56.260 56.100 0.065 0.000 1.044 260 R CB 0.300 30.625 30.300 0.041 0.000 1.389 260 R HN 0.630 nan 8.270 nan 0.000 0.498 272 K N -1.033 119.365 120.400 -0.003 0.000 2.502 272 K HA 0.755 5.076 4.320 0.002 0.000 0.257 272 K C -0.905 175.801 176.600 0.177 0.000 0.938 272 K CA -1.002 55.272 56.287 -0.021 0.000 0.819 272 K CB 2.218 34.499 32.500 -0.364 0.000 1.333 272 K HN -0.013 nan 8.250 nan 0.000 0.434 273 K N 1.232 121.807 120.400 0.291 0.000 2.185 273 K HA 0.128 4.450 4.320 0.002 0.000 0.271 273 K C -0.570 176.366 176.600 0.561 0.000 1.013 273 K CA -0.486 56.051 56.287 0.417 0.000 0.943 273 K CB 1.296 34.049 32.500 0.422 0.000 0.998 273 K HN 0.724 nan 8.250 nan 0.000 0.468 274 Q N 0.765 120.847 119.800 0.470 0.000 2.316 274 Q HA 0.536 4.877 4.340 0.002 0.000 0.264 274 Q C -1.527 174.556 176.000 0.138 0.000 0.987 274 Q CA -0.602 55.437 55.803 0.392 0.000 0.852 274 Q CB 1.586 30.630 28.738 0.509 0.000 1.287 274 Q HN 0.406 nan 8.270 nan 0.000 0.448 275 V N 6.595 126.435 119.914 -0.123 0.000 2.482 275 V HA 0.451 4.572 4.120 0.002 0.000 0.295 275 V C -2.340 173.663 176.094 -0.151 0.000 1.026 275 V CA -1.637 60.498 62.300 -0.275 0.000 0.856 275 V CB 1.669 33.025 31.823 -0.778 0.000 1.001 275 V HN 0.836 nan 8.190 nan 0.000 0.424 276 P HA 0.533 nan 4.420 nan 0.000 0.279 276 P C -0.906 176.422 177.300 0.046 0.000 1.282 276 P CA -0.518 62.602 63.100 0.034 0.000 0.788 276 P CB 0.943 32.751 31.700 0.180 0.000 1.139 277 C N 1.736 121.107 119.300 0.119 0.000 3.006 277 C HA 0.781 5.243 4.460 0.002 0.000 0.359 277 C C -1.863 173.295 174.990 0.281 0.000 1.103 277 C CA -0.687 58.396 59.018 0.109 0.000 1.286 277 C CB -0.716 27.064 27.740 0.066 0.000 1.694 277 C HN 0.566 nan 8.230 nan 0.000 0.511 278 F N 3.627 123.670 119.950 0.156 0.000 2.540 278 F HA 0.883 5.411 4.527 0.002 0.000 0.317 278 F C -0.301 175.600 175.800 0.168 0.000 1.104 278 F CA -0.723 57.378 58.000 0.168 0.000 0.913 278 F CB 1.245 40.308 39.000 0.104 0.000 1.170 278 F HN 0.904 nan 8.300 nan 0.000 0.450 279 A N 2.627 125.657 122.820 0.350 0.000 2.273 279 A HA 0.624 4.945 4.320 0.002 0.000 0.315 279 A C -0.544 177.238 177.584 0.329 0.000 1.256 279 A CA -0.593 51.592 52.037 0.247 0.000 0.851 279 A CB 0.705 19.846 19.000 0.237 0.000 1.172 279 A HN 0.905 nan 8.150 nan 0.000 0.508 280 S N 2.529 118.420 115.700 0.318 0.000 2.437 280 S HA 0.596 5.067 4.470 0.002 0.000 0.305 280 S C 0.260 175.001 174.600 0.235 0.000 1.109 280 S CA -0.502 57.892 58.200 0.323 0.000 1.099 280 S CB 0.267 63.694 63.200 0.379 0.000 1.004 280 S HN 0.614 nan 8.310 nan 0.000 0.475 281 M N 5.052 124.799 119.600 0.244 0.000 2.596 281 M HA 0.314 4.795 4.480 0.002 0.000 0.364 281 M C -0.519 175.927 176.300 0.243 0.000 1.158 281 M CA -0.141 55.289 55.300 0.217 0.000 0.940 281 M CB 0.377 33.102 32.600 0.209 0.000 1.388 281 M HN 0.399 nan 8.290 nan 0.000 0.522 282 L N 0.602 121.979 121.223 0.257 0.000 2.483 282 L HA 0.085 4.426 4.340 0.002 0.000 0.275 282 L C 1.436 178.426 176.870 0.199 0.000 1.220 282 L CA 0.519 55.538 54.840 0.299 0.000 0.833 282 L CB 0.462 42.709 42.059 0.313 0.000 1.102 282 L HN 0.396 nan 8.230 nan 0.000 0.490 283 T N -2.745 111.897 114.554 0.147 0.000 3.004 283 T HA 0.286 4.637 4.350 0.002 0.000 0.266 283 T C 0.394 174.969 174.700 -0.209 0.000 0.986 283 T CA -0.299 61.802 62.100 0.002 0.000 0.902 283 T CB 0.502 69.399 68.868 0.049 0.000 1.118 283 T HN 0.505 nan 8.240 nan 0.000 0.522 284 K N 0.339 120.442 120.400 -0.495 0.000 2.283 284 K HA 0.614 4.935 4.320 0.002 0.000 0.257 284 K C -1.106 175.269 176.600 -0.375 0.000 1.066 284 K CA -1.055 54.898 56.287 -0.556 0.000 0.891 284 K CB 1.639 33.619 32.500 -0.866 0.000 1.438 284 K HN -0.083 nan 8.250 nan 0.000 0.464 285 K N 0.839 121.102 120.400 -0.228 0.000 2.185 285 K HA 0.337 4.659 4.320 0.002 0.000 0.271 285 K C -1.006 175.566 176.600 -0.046 0.000 1.013 285 K CA -0.617 55.610 56.287 -0.099 0.000 0.943 285 K CB 0.593 33.087 32.500 -0.009 0.000 0.998 285 K HN 0.185 nan 8.250 nan 0.000 0.468 286 L N 3.169 124.307 121.223 -0.142 0.000 2.342 286 L HA 0.347 4.689 4.340 0.002 0.000 0.276 286 L C -1.433 175.053 176.870 -0.640 0.000 0.997 286 L CA -0.170 54.565 54.840 -0.175 0.000 0.838 286 L CB 0.760 42.774 42.059 -0.075 0.000 1.224 286 L HN 0.620 nan 8.230 nan 0.000 0.416 287 H N 3.989 122.733 119.070 -0.544 0.000 2.731 287 H HA 0.582 5.139 4.556 0.002 0.000 0.368 287 H C -1.067 173.728 175.328 -0.888 0.000 1.168 287 H CA -0.251 55.295 56.048 -0.837 0.000 1.181 287 H CB 1.642 30.704 29.762 -1.166 0.000 1.743 287 H HN 0.442 nan 8.280 nan 0.000 0.547 288 F N 1.591 121.418 119.950 -0.206 0.000 2.664 288 F HA 0.258 4.786 4.527 0.002 0.000 0.322 288 F C -0.712 175.069 175.800 -0.032 0.000 1.324 288 F CA -0.909 57.020 58.000 -0.117 0.000 1.154 288 F CB -0.565 38.390 39.000 -0.076 0.000 1.236 288 F HN 0.308 nan 8.300 nan 0.000 0.532 289 F N 1.831 121.885 119.950 0.173 0.000 2.602 289 F HA 0.223 4.752 4.527 0.002 0.000 0.367 289 F C -1.531 174.313 175.800 0.073 0.000 1.126 289 F CA -2.641 55.415 58.000 0.093 0.000 1.321 289 F CB -0.322 38.694 39.000 0.027 0.000 1.094 289 F HN 0.073 nan 8.300 nan 0.000 0.594 290 P HA 0.063 nan 4.420 nan 0.000 0.266 290 P C 0.017 177.378 177.300 0.101 0.000 1.195 290 P CA 0.025 63.203 63.100 0.131 0.000 0.768 290 P CB 0.602 32.354 31.700 0.088 0.000 0.838 291 K N 0.352 120.786 120.400 0.058 0.000 2.314 291 K HA 0.084 4.405 4.320 0.002 0.000 0.198 291 K C 0.823 177.434 176.600 0.018 0.000 1.045 291 K CA 0.372 56.682 56.287 0.038 0.000 0.988 291 K CB 0.069 32.580 32.500 0.018 0.000 0.783 291 K HN 0.419 nan 8.250 nan 0.000 0.484 292 S N 0.000 115.708 115.700 0.013 0.000 2.498 292 S HA 0.000 4.471 4.470 0.002 0.000 0.327 292 S CA 0.000 58.202 58.200 0.003 0.000 1.107 292 S CB 0.000 63.200 63.200 0.001 0.000 0.593 292 S HN 0.000 nan 8.310 nan 0.000 0.517