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 1a99_1_D DATA FIRST_RESID 29 DATA SEQUENCE QKTLHIYNWS DYIAPDTVAN FEKETGIKVV YDVFDSNEVL EGKLMAGSTG DATA SEQUENCE FDLVVPSASF LERQLTAGVF QPLDKSKLPE WKNLDPELLK LVAKHDPDNK DATA SEQUENCE FAMPYMWATT GIGYNVDKVK AVLGENAPVD SWDLILKPEN LEKLKScGVS DATA SEQUENCE FLDAPEEVFA TVLNYLGKDP NSTKADDYTG PATDLLLKLR PNIRYFHSSQ DATA SEQUENCE YINDLANGDI cVAIGWAGDV WQASNRAKEA KNGVNVSFSI PKEGAMAFFD DATA SEQUENCE VFAMPADAKN KDEAYQFLNY LLRPDVVAHI SDHVFYANAN KAATPLVSAE DATA SEQUENCE VRENPGIYPP ADVRAKLFTL KVQDPKIDRV RTRAWTKVKS G 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 29 Q HA 0.000 nan 4.340 nan 0.000 0.214 29 Q C 0.000 176.021 176.000 0.034 0.000 1.003 29 Q CA 0.000 55.817 55.803 0.023 0.000 1.022 29 Q CB 0.000 28.752 28.738 0.023 0.000 1.108 30 K N 1.672 122.095 120.400 0.038 0.000 2.234 30 K HA 0.584 4.904 4.320 -0.000 0.000 0.282 30 K C 0.192 176.839 176.600 0.079 0.000 1.039 30 K CA -0.173 56.149 56.287 0.058 0.000 0.928 30 K CB 0.960 33.494 32.500 0.057 0.000 1.039 30 K HN 0.579 nan 8.250 nan 0.000 0.470 31 T N -0.021 114.594 114.554 0.102 0.000 2.924 31 T HA 0.596 4.946 4.350 -0.000 0.000 0.291 31 T C -0.580 174.224 174.700 0.173 0.000 1.045 31 T CA -1.027 61.152 62.100 0.133 0.000 1.015 31 T CB 1.258 70.223 68.868 0.162 0.000 1.103 31 T HN 0.392 nan 8.240 nan 0.000 0.496 32 L N 1.604 122.932 121.223 0.175 0.000 2.470 32 L HA 0.444 4.784 4.340 -0.000 0.000 0.268 32 L C -1.497 175.470 176.870 0.163 0.000 0.964 32 L CA -0.802 54.139 54.840 0.169 0.000 0.839 32 L CB 1.940 44.059 42.059 0.100 0.000 1.276 32 L HN 0.861 nan 8.230 nan 0.000 0.403 33 H N 4.671 123.784 119.070 0.071 0.000 2.541 33 H HA 0.551 5.107 4.556 -0.000 0.000 0.316 33 H C -0.633 174.892 175.328 0.327 0.000 1.043 33 H CA 0.002 56.142 56.048 0.152 0.000 1.232 33 H CB 1.379 31.127 29.762 -0.023 0.000 1.406 33 H HN 0.367 nan 8.280 nan 0.000 0.469 34 I N 3.115 123.896 120.570 0.351 0.000 2.465 34 I HA 0.156 4.326 4.170 -0.000 0.000 0.291 34 I C -1.096 174.988 176.117 -0.055 0.000 1.014 34 I CA -0.942 60.456 61.300 0.164 0.000 1.093 34 I CB 1.558 39.571 38.000 0.022 0.000 1.267 34 I HN 0.474 nan 8.210 nan 0.000 0.431 35 Y N 6.906 126.877 120.300 -0.548 0.000 2.388 35 Y HA 0.464 5.014 4.550 -0.000 0.000 0.328 35 Y C -0.693 174.963 175.900 -0.407 0.000 0.963 35 Y CA -1.031 56.578 58.100 -0.819 0.000 1.240 35 Y CB 1.091 38.663 38.460 -1.480 0.000 1.118 35 Y HN 0.578 nan 8.280 nan 0.000 0.484 36 N N 3.200 121.556 118.700 -0.573 0.000 2.455 36 N HA 0.302 5.042 4.740 -0.000 0.000 0.278 36 N C -1.214 173.680 175.510 -1.027 0.000 1.291 36 N CA -0.718 51.976 53.050 -0.593 0.000 0.780 36 N CB 1.339 39.651 38.487 -0.291 0.000 1.520 36 N HN 0.438 nan 8.380 nan 0.000 0.486 37 W N 1.475 122.143 121.300 -1.054 0.000 2.209 37 W HA 0.045 4.705 4.660 -0.000 0.000 0.344 37 W C 1.165 177.381 176.519 -0.504 0.000 1.285 37 W CA -0.167 56.526 57.345 -1.086 0.000 1.267 37 W CB 0.223 29.157 29.460 -0.877 0.000 1.167 37 W HN 0.318 nan 8.180 nan 0.000 0.574 38 S N 1.449 117.043 115.700 -0.176 0.000 2.593 38 S HA 0.105 4.575 4.470 -0.000 0.000 0.269 38 S C 0.143 174.805 174.600 0.102 0.000 1.334 38 S CA -0.420 57.782 58.200 0.004 0.000 1.015 38 S CB 0.840 64.052 63.200 0.019 0.000 0.912 38 S HN 0.621 nan 8.310 nan 0.000 0.541 39 D N -0.026 120.474 120.400 0.168 0.000 2.686 39 D HA -0.181 4.459 4.640 -0.000 0.000 0.235 39 D C -0.815 175.669 176.300 0.307 0.000 1.160 39 D CA 0.943 55.067 54.000 0.207 0.000 0.645 39 D CB -1.096 39.797 40.800 0.155 0.000 1.039 39 D HN 0.667 nan 8.370 nan 0.000 0.423 40 Y N -0.148 120.247 120.300 0.158 0.000 2.721 40 Y HA 0.529 5.079 4.550 -0.000 0.000 0.251 40 Y C -0.043 176.017 175.900 0.267 0.000 1.136 40 Y CA -0.613 57.572 58.100 0.142 0.000 1.142 40 Y CB 0.463 38.985 38.460 0.102 0.000 1.212 40 Y HN 0.234 nan 8.280 nan 0.000 0.565 41 I N -0.225 120.540 120.570 0.324 0.000 3.021 41 I HA 0.646 4.816 4.170 -0.000 0.000 0.305 41 I C -1.097 175.081 176.117 0.102 0.000 1.434 41 I CA -1.025 60.408 61.300 0.221 0.000 0.969 41 I CB 1.740 39.881 38.000 0.235 0.000 1.328 41 I HN -0.033 nan 8.210 nan 0.000 0.486 42 A N 5.293 128.106 122.820 -0.011 0.000 2.351 42 A HA 0.546 4.866 4.320 -0.000 0.000 0.257 42 A C -2.102 175.429 177.584 -0.088 0.000 1.087 42 A CA -1.110 50.820 52.037 -0.178 0.000 0.798 42 A CB -0.097 18.588 19.000 -0.524 0.000 1.033 42 A HN 0.592 nan 8.150 nan 0.000 0.488 43 P HA -0.151 nan 4.420 nan 0.000 0.218 43 P C 0.309 177.612 177.300 0.005 0.000 1.146 43 P CA 1.793 64.891 63.100 -0.004 0.000 0.813 43 P CB 0.113 31.838 31.700 0.041 0.000 0.778 44 D N -3.712 116.701 120.400 0.021 0.000 2.433 44 D HA 0.022 4.662 4.640 -0.000 0.000 0.211 44 D C 1.219 177.588 176.300 0.115 0.000 1.114 44 D CA 0.366 54.407 54.000 0.069 0.000 0.837 44 D CB -1.265 39.586 40.800 0.086 0.000 0.984 44 D HN -0.026 nan 8.370 nan 0.000 0.505 45 T N 0.559 115.193 114.554 0.133 0.000 2.653 45 T HA -0.144 4.206 4.350 -0.000 0.000 0.268 45 T C 2.002 176.859 174.700 0.261 0.000 1.035 45 T CA 1.631 63.870 62.100 0.232 0.000 1.154 45 T CB -0.251 68.739 68.868 0.203 0.000 0.862 45 T HN 0.069 nan 8.240 nan 0.000 0.441 46 V N 1.048 121.044 119.914 0.136 0.000 2.591 46 V HA -0.007 4.113 4.120 -0.000 0.000 0.249 46 V C 2.753 178.941 176.094 0.156 0.000 1.053 46 V CA 1.255 63.645 62.300 0.150 0.000 1.068 46 V CB -0.973 30.822 31.823 -0.047 0.000 0.689 46 V HN 0.523 nan 8.190 nan 0.000 0.462 47 A N 0.640 123.516 122.820 0.094 0.000 1.877 47 A HA -0.215 4.105 4.320 -0.000 0.000 0.216 47 A C 2.065 179.691 177.584 0.071 0.000 1.186 47 A CA 2.021 54.101 52.037 0.071 0.000 0.620 47 A CB -0.658 18.372 19.000 0.050 0.000 0.822 47 A HN 0.571 nan 8.150 nan 0.000 0.443 48 N N -0.649 118.111 118.700 0.099 0.000 2.043 48 N HA -0.176 4.564 4.740 -0.000 0.000 0.193 48 N C 1.452 176.970 175.510 0.012 0.000 1.037 48 N CA 1.744 54.849 53.050 0.092 0.000 0.851 48 N CB -0.761 37.838 38.487 0.188 0.000 1.027 48 N HN 0.571 nan 8.380 nan 0.000 0.422 49 F N 1.963 121.774 119.950 -0.233 0.000 2.216 49 F HA -0.106 4.421 4.527 -0.000 0.000 0.300 49 F C 2.049 177.709 175.800 -0.234 0.000 1.085 49 F CA 1.309 58.966 58.000 -0.571 0.000 1.326 49 F CB -0.037 38.554 39.000 -0.681 0.000 1.027 49 F HN 0.067 nan 8.300 nan 0.000 0.497 50 E N 0.113 120.280 120.200 -0.055 0.000 2.106 50 E HA -0.171 4.179 4.350 -0.000 0.000 0.192 50 E C 2.161 178.660 176.600 -0.169 0.000 0.984 50 E CA 0.851 57.182 56.400 -0.115 0.000 0.806 50 E CB -0.046 29.674 29.700 0.034 0.000 0.750 50 E HN 0.304 nan 8.360 nan 0.000 0.458 51 K N 0.955 121.288 120.400 -0.111 0.000 2.009 51 K HA -0.207 4.113 4.320 -0.000 0.000 0.210 51 K C 2.100 178.621 176.600 -0.132 0.000 1.049 51 K CA 1.241 57.475 56.287 -0.089 0.000 0.929 51 K CB -0.362 32.111 32.500 -0.045 0.000 0.714 51 K HN 0.200 nan 8.250 nan 0.000 0.440 52 E N 0.486 120.581 120.200 -0.175 0.000 2.153 52 E HA -0.143 4.207 4.350 -0.000 0.000 0.194 52 E C 1.396 177.848 176.600 -0.246 0.000 0.988 52 E CA 1.706 57.999 56.400 -0.179 0.000 0.811 52 E CB 0.190 29.803 29.700 -0.145 0.000 0.746 52 E HN 0.418 nan 8.360 nan 0.000 0.466 53 T N -4.758 109.550 114.554 -0.411 0.000 2.971 53 T HA 0.311 4.661 4.350 -0.000 0.000 0.252 53 T C 1.470 176.018 174.700 -0.254 0.000 1.022 53 T CA 0.521 62.389 62.100 -0.388 0.000 0.980 53 T CB 0.752 69.211 68.868 -0.683 0.000 1.044 53 T HN 0.284 nan 8.240 nan 0.000 0.501 54 G N 1.701 110.367 108.800 -0.224 0.000 2.162 54 G HA2 -0.220 3.739 3.960 -0.000 0.000 0.260 54 G HA3 -0.220 3.739 3.960 -0.000 0.000 0.260 54 G C 0.002 174.850 174.900 -0.088 0.000 0.976 54 G CA 0.240 45.267 45.100 -0.121 0.000 0.655 54 G HN 0.676 nan 8.290 nan 0.000 0.533 55 I N 0.805 121.299 120.570 -0.127 0.000 2.395 55 I HA 0.285 4.455 4.170 -0.000 0.000 0.289 55 I C 0.774 176.927 176.117 0.060 0.000 1.023 55 I CA -0.406 60.893 61.300 -0.001 0.000 1.350 55 I CB 1.328 39.382 38.000 0.090 0.000 1.409 55 I HN 0.043 nan 8.210 nan 0.000 0.507 56 K N 5.902 126.344 120.400 0.071 0.000 2.258 56 K HA 0.455 4.775 4.320 -0.000 0.000 0.284 56 K C -1.158 175.495 176.600 0.088 0.000 1.051 56 K CA -0.431 55.897 56.287 0.068 0.000 0.923 56 K CB 0.947 33.474 32.500 0.044 0.000 1.046 56 K HN 0.395 nan 8.250 nan 0.000 0.474 57 V N 4.961 124.926 119.914 0.085 0.000 2.435 57 V HA 0.255 4.375 4.120 -0.000 0.000 0.290 57 V C -0.464 175.625 176.094 -0.007 0.000 1.030 57 V CA -0.932 61.397 62.300 0.048 0.000 0.881 57 V CB 1.722 33.578 31.823 0.054 0.000 0.983 57 V HN 0.503 nan 8.190 nan 0.000 0.445 58 V N 5.612 125.458 119.914 -0.113 0.000 2.328 58 V HA 0.331 4.451 4.120 -0.000 0.000 0.278 58 V C -0.867 175.241 176.094 0.023 0.000 1.021 58 V CA -0.600 61.595 62.300 -0.174 0.000 0.838 58 V CB 0.982 32.418 31.823 -0.644 0.000 0.999 58 V HN 0.764 nan 8.190 nan 0.000 0.447 59 Y N 4.001 124.294 120.300 -0.012 0.000 2.331 59 Y HA 0.627 5.177 4.550 -0.000 0.000 0.338 59 Y C -0.257 175.722 175.900 0.131 0.000 0.976 59 Y CA -0.491 57.643 58.100 0.057 0.000 1.137 59 Y CB 1.304 39.780 38.460 0.026 0.000 1.172 59 Y HN 0.632 nan 8.280 nan 0.000 0.478 60 D N 4.085 124.433 120.400 -0.087 0.000 2.575 60 D HA 0.543 5.183 4.640 -0.000 0.000 0.236 60 D C -1.268 174.950 176.300 -0.137 0.000 1.075 60 D CA -0.254 53.782 54.000 0.060 0.000 0.860 60 D CB 2.300 43.316 40.800 0.361 0.000 1.475 60 D HN 0.413 nan 8.370 nan 0.000 0.474 61 V N -0.305 119.578 119.914 -0.052 0.000 3.019 61 V HA 0.950 5.070 4.120 -0.000 0.000 0.317 61 V C -0.575 175.423 176.094 -0.159 0.000 1.094 61 V CA -0.795 61.355 62.300 -0.251 0.000 1.000 61 V CB 1.517 33.237 31.823 -0.172 0.000 1.060 61 V HN 0.528 nan 8.190 nan 0.000 0.443 62 F N -0.321 119.342 119.950 -0.478 0.000 2.711 62 F HA 0.866 5.393 4.527 -0.000 0.000 0.313 62 F C -0.584 174.983 175.800 -0.388 0.000 1.141 62 F CA -0.676 57.045 58.000 -0.465 0.000 0.941 62 F CB 1.732 40.239 39.000 -0.821 0.000 1.349 62 F HN 0.559 nan 8.300 nan 0.000 0.464 63 D N -0.111 120.264 120.400 -0.042 0.000 2.636 63 D HA 0.259 4.899 4.640 -0.000 0.000 0.270 63 D C -0.679 175.759 176.300 0.230 0.000 1.430 63 D CA 0.190 54.245 54.000 0.092 0.000 0.796 63 D CB 0.241 41.173 40.800 0.221 0.000 1.117 63 D HN 0.739 nan 8.370 nan 0.000 0.480 64 S N -0.688 115.035 115.700 0.038 0.000 2.572 64 S HA 0.323 4.793 4.470 -0.000 0.000 0.274 64 S C 0.241 174.657 174.600 -0.307 0.000 1.150 64 S CA -0.654 57.550 58.200 0.006 0.000 0.944 64 S CB 1.589 64.807 63.200 0.030 0.000 1.071 64 S HN -0.128 nan 8.310 nan 0.000 0.479 65 N N 2.160 120.656 118.700 -0.341 0.000 2.289 65 N HA -0.090 4.650 4.740 -0.000 0.000 0.184 65 N C 1.121 176.292 175.510 -0.564 0.000 1.016 65 N CA 1.525 54.143 53.050 -0.720 0.000 0.872 65 N CB -0.148 37.396 38.487 -1.571 0.000 0.973 65 N HN 0.764 nan 8.380 nan 0.000 0.433 66 E N 0.032 120.058 120.200 -0.291 0.000 2.072 66 E HA -0.053 4.297 4.350 -0.000 0.000 0.191 66 E C 2.118 178.646 176.600 -0.119 0.000 0.985 66 E CA 0.494 56.845 56.400 -0.082 0.000 0.801 66 E CB -0.162 29.547 29.700 0.015 0.000 0.750 66 E HN 0.055 nan 8.360 nan 0.000 0.452 67 V N 1.225 121.037 119.914 -0.170 0.000 2.343 67 V HA -0.246 3.874 4.120 -0.000 0.000 0.247 67 V C 2.271 178.220 176.094 -0.242 0.000 1.051 67 V CA 1.492 63.696 62.300 -0.159 0.000 1.036 67 V CB -0.512 31.226 31.823 -0.142 0.000 0.654 67 V HN 0.306 nan 8.190 nan 0.000 0.451 68 L N 0.083 121.011 121.223 -0.492 0.000 1.994 68 L HA -0.249 4.091 4.340 -0.000 0.000 0.208 68 L C 2.700 179.420 176.870 -0.250 0.000 1.071 68 L CA 2.554 57.069 54.840 -0.543 0.000 0.745 68 L CB -0.391 41.082 42.059 -0.977 0.000 0.892 68 L HN 0.487 nan 8.230 nan 0.000 0.431 69 E N -0.574 119.516 120.200 -0.184 0.000 2.130 69 E HA -0.214 4.136 4.350 -0.000 0.000 0.196 69 E C 1.944 178.512 176.600 -0.053 0.000 0.998 69 E CA 1.387 57.757 56.400 -0.050 0.000 0.806 69 E CB -0.238 29.511 29.700 0.081 0.000 0.738 69 E HN 0.595 nan 8.360 nan 0.000 0.459 70 G N 0.921 109.684 108.800 -0.061 0.000 2.421 70 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.216 70 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.216 70 G C 1.460 176.330 174.900 -0.051 0.000 1.171 70 G CA 0.955 46.028 45.100 -0.044 0.000 0.775 70 G HN 0.197 nan 8.290 nan 0.000 0.543 71 K N -0.027 120.336 120.400 -0.061 0.000 2.097 71 K HA 0.066 4.386 4.320 -0.000 0.000 0.206 71 K C 2.528 179.095 176.600 -0.054 0.000 1.049 71 K CA 0.702 56.958 56.287 -0.051 0.000 0.933 71 K CB -0.305 32.167 32.500 -0.046 0.000 0.717 71 K HN 0.271 nan 8.250 nan 0.000 0.442 72 L N 0.483 121.664 121.223 -0.071 0.000 2.056 72 L HA -0.153 4.187 4.340 -0.000 0.000 0.207 72 L C 2.507 179.311 176.870 -0.110 0.000 1.078 72 L CA 0.855 55.635 54.840 -0.100 0.000 0.749 72 L CB -0.299 41.672 42.059 -0.147 0.000 0.901 72 L HN 0.221 nan 8.230 nan 0.000 0.433 73 M N -0.813 118.733 119.600 -0.090 0.000 2.319 73 M HA -0.050 4.430 4.480 -0.000 0.000 0.265 73 M C 2.353 178.616 176.300 -0.062 0.000 1.068 73 M CA 1.331 56.584 55.300 -0.079 0.000 1.118 73 M CB -1.119 31.446 32.600 -0.060 0.000 1.395 73 M HN 0.239 nan 8.290 nan 0.000 0.435 74 A N 0.135 122.924 122.820 -0.053 0.000 2.167 74 A HA 0.405 4.725 4.320 -0.000 0.000 0.214 74 A C 1.299 178.855 177.584 -0.046 0.000 1.151 74 A CA 0.942 52.953 52.037 -0.044 0.000 0.735 74 A CB -0.749 18.228 19.000 -0.037 0.000 0.802 74 A HN 0.572 nan 8.150 nan 0.000 0.467 75 G N -1.615 107.153 108.800 -0.054 0.000 2.814 75 G HA2 0.120 4.080 3.960 -0.000 0.000 0.677 75 G HA3 0.120 4.080 3.960 -0.000 0.000 0.677 75 G C 0.230 175.103 174.900 -0.044 0.000 1.429 75 G CA -0.143 44.927 45.100 -0.050 0.000 0.868 75 G HN 1.577 nan 8.290 nan 0.000 0.553 76 S N -1.356 114.319 115.700 -0.041 0.000 3.447 76 S HA -0.246 4.224 4.470 -0.000 0.000 0.371 76 S C 1.837 176.400 174.600 -0.061 0.000 0.951 76 S CA 2.121 60.292 58.200 -0.049 0.000 1.269 76 S CB -1.852 61.316 63.200 -0.054 0.000 0.919 76 S HN 2.534 nan 8.310 nan 0.000 0.516 77 T N -1.511 113.023 114.554 -0.034 0.000 2.915 77 T HA 0.262 4.612 4.350 -0.000 0.000 0.269 77 T C 1.834 176.442 174.700 -0.152 0.000 1.071 77 T CA 1.191 63.279 62.100 -0.020 0.000 1.132 77 T CB -0.509 68.431 68.868 0.120 0.000 0.878 77 T HN 2.122 nan 8.240 nan 0.000 0.479 78 G N 0.670 109.363 108.800 -0.180 0.000 2.147 78 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.244 78 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.244 78 G C -0.189 174.397 174.900 -0.523 0.000 1.005 78 G CA 0.020 44.902 45.100 -0.363 0.000 0.713 78 G HN 0.554 nan 8.290 nan 0.000 0.515 79 F N -0.079 119.822 119.950 -0.082 0.000 2.538 79 F HA 0.540 5.067 4.527 -0.000 0.000 0.325 79 F C 1.013 176.833 175.800 0.033 0.000 1.066 79 F CA -1.052 56.949 58.000 0.000 0.000 0.946 79 F CB 1.526 40.528 39.000 0.003 0.000 1.199 79 F HN -0.056 nan 8.300 nan 0.000 0.473 80 D N 1.457 122.033 120.400 0.292 0.000 2.338 80 D HA 0.181 4.821 4.640 -0.000 0.000 0.208 80 D C 0.028 176.440 176.300 0.186 0.000 0.997 80 D CA 0.945 55.055 54.000 0.183 0.000 0.880 80 D CB 0.979 41.865 40.800 0.143 0.000 0.980 80 D HN 0.177 nan 8.370 nan 0.000 0.509 81 L N 0.870 122.229 121.223 0.226 0.000 2.422 81 L HA 0.462 4.802 4.340 -0.000 0.000 0.264 81 L C -0.781 176.162 176.870 0.122 0.000 0.984 81 L CA -1.027 53.935 54.840 0.203 0.000 0.819 81 L CB 2.957 45.187 42.059 0.285 0.000 1.330 81 L HN -0.235 nan 8.230 nan 0.000 0.410 82 V N -0.069 119.861 119.914 0.027 0.000 3.114 82 V HA 0.638 4.758 4.120 -0.000 0.000 0.308 82 V C -0.849 175.098 176.094 -0.246 0.000 1.168 82 V CA -0.685 61.562 62.300 -0.089 0.000 1.015 82 V CB 2.207 34.050 31.823 0.034 0.000 1.050 82 V HN 0.365 nan 8.190 nan 0.000 0.433 83 V N 2.961 122.726 119.914 -0.249 0.000 2.271 83 V HA 0.421 4.541 4.120 -0.000 0.000 0.259 83 V C -2.212 173.981 176.094 0.166 0.000 1.030 83 V CA -1.134 61.038 62.300 -0.213 0.000 0.957 83 V CB 0.551 32.138 31.823 -0.393 0.000 1.186 83 V HN 0.872 nan 8.190 nan 0.000 0.471 84 P HA 0.313 nan 4.420 nan 0.000 0.276 84 P C 0.051 177.547 177.300 0.327 0.000 1.252 84 P CA -0.057 63.169 63.100 0.210 0.000 0.802 84 P CB 1.320 33.134 31.700 0.190 0.000 1.035 85 S N 0.134 116.046 115.700 0.353 0.000 2.603 85 S HA 0.282 4.752 4.470 -0.000 0.000 0.268 85 S C 1.723 176.513 174.600 0.316 0.000 1.317 85 S CA -0.024 58.380 58.200 0.341 0.000 1.012 85 S CB 0.631 64.023 63.200 0.321 0.000 0.926 85 S HN 0.557 nan 8.310 nan 0.000 0.539 86 A N 2.296 125.283 122.820 0.279 0.000 1.908 86 A HA -0.136 4.184 4.320 -0.000 0.000 0.218 86 A C 2.298 179.796 177.584 -0.145 0.000 1.181 86 A CA 2.109 54.250 52.037 0.174 0.000 0.627 86 A CB -1.241 17.953 19.000 0.323 0.000 0.818 86 A HN 0.883 nan 8.150 nan 0.000 0.445 87 S N -0.892 114.613 115.700 -0.325 0.000 2.382 87 S HA -0.141 4.329 4.470 -0.000 0.000 0.228 87 S C 1.668 176.168 174.600 -0.166 0.000 1.027 87 S CA 1.480 59.385 58.200 -0.492 0.000 0.991 87 S CB -0.789 62.272 63.200 -0.231 0.000 0.823 87 S HN 0.387 nan 8.310 nan 0.000 0.469 88 F N 1.492 121.429 119.950 -0.021 0.000 2.259 88 F HA 0.188 4.715 4.527 -0.000 0.000 0.298 88 F C 2.329 178.172 175.800 0.072 0.000 1.088 88 F CA 0.314 58.335 58.000 0.034 0.000 1.358 88 F CB -0.392 38.645 39.000 0.061 0.000 1.040 88 F HN 0.183 nan 8.300 nan 0.000 0.505 89 L N 0.756 122.144 121.223 0.275 0.000 2.046 89 L HA -0.230 4.110 4.340 -0.000 0.000 0.208 89 L C 2.281 179.273 176.870 0.204 0.000 1.077 89 L CA 2.119 57.133 54.840 0.291 0.000 0.747 89 L CB -0.913 41.289 42.059 0.238 0.000 0.896 89 L HN 0.298 nan 8.230 nan 0.000 0.432 90 E N -0.111 120.174 120.200 0.142 0.000 2.097 90 E HA -0.314 4.036 4.350 -0.000 0.000 0.196 90 E C 2.353 178.983 176.600 0.049 0.000 1.000 90 E CA 1.595 58.067 56.400 0.120 0.000 0.804 90 E CB -0.149 29.664 29.700 0.188 0.000 0.740 90 E HN 0.398 nan 8.360 nan 0.000 0.454 91 R N -0.065 120.449 120.500 0.022 0.000 2.066 91 R HA -0.148 4.192 4.340 -0.000 0.000 0.232 91 R C 2.429 178.712 176.300 -0.027 0.000 1.131 91 R CA 1.893 57.981 56.100 -0.020 0.000 0.955 91 R CB -0.041 30.221 30.300 -0.063 0.000 0.851 91 R HN 0.265 nan 8.270 nan 0.000 0.432 92 Q N 0.312 120.114 119.800 0.002 0.000 2.224 92 Q HA -0.144 4.196 4.340 -0.000 0.000 0.203 92 Q C 2.030 177.922 176.000 -0.181 0.000 0.970 92 Q CA 1.460 57.204 55.803 -0.098 0.000 0.865 92 Q CB -0.096 28.585 28.738 -0.095 0.000 0.922 92 Q HN 0.377 nan 8.270 nan 0.000 0.445 93 L N -2.436 118.736 121.223 -0.085 0.000 2.313 93 L HA 0.082 4.422 4.340 -0.000 0.000 0.214 93 L C 1.806 178.567 176.870 -0.182 0.000 1.119 93 L CA 1.309 56.032 54.840 -0.195 0.000 0.809 93 L CB -0.840 41.017 42.059 -0.336 0.000 0.933 93 L HN -0.131 nan 8.230 nan 0.000 0.449 94 T N 0.439 114.927 114.554 -0.110 0.000 2.915 94 T HA 0.018 4.368 4.350 -0.000 0.000 0.269 94 T C 1.877 176.530 174.700 -0.079 0.000 1.071 94 T CA 1.262 63.316 62.100 -0.076 0.000 1.132 94 T CB -0.324 68.516 68.868 -0.048 0.000 0.878 94 T HN 0.547 nan 8.240 nan 0.000 0.479 95 A N 0.623 123.381 122.820 -0.103 0.000 2.238 95 A HA 0.501 4.821 4.320 -0.000 0.000 0.208 95 A C 1.872 179.391 177.584 -0.109 0.000 1.177 95 A CA 0.635 52.611 52.037 -0.101 0.000 0.804 95 A CB -0.884 18.045 19.000 -0.119 0.000 0.823 95 A HN 0.705 nan 8.150 nan 0.000 0.482 96 G N -1.313 107.415 108.800 -0.120 0.000 2.221 96 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.265 96 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.265 96 G C 0.743 175.575 174.900 -0.113 0.000 1.041 96 G CA 0.410 45.462 45.100 -0.081 0.000 0.807 96 G HN 0.603 nan 8.290 nan 0.000 0.502 97 V N -1.092 118.659 119.914 -0.272 0.000 2.719 97 V HA 0.231 4.351 4.120 -0.000 0.000 0.252 97 V C 1.159 177.045 176.094 -0.347 0.000 1.065 97 V CA 1.369 63.420 62.300 -0.415 0.000 1.086 97 V CB -0.378 31.020 31.823 -0.708 0.000 0.700 97 V HN 0.356 nan 8.190 nan 0.000 0.467 98 F N 0.192 120.178 119.950 0.060 0.000 2.507 98 F HA 0.560 5.087 4.527 -0.000 0.000 0.327 98 F C 0.411 176.406 175.800 0.326 0.000 1.068 98 F CA -1.732 56.372 58.000 0.174 0.000 0.965 98 F CB 1.101 40.224 39.000 0.205 0.000 1.192 98 F HN 0.054 nan 8.300 nan 0.000 0.476 99 Q N 1.865 121.976 119.800 0.517 0.000 2.235 99 Q HA 0.617 4.957 4.340 -0.000 0.000 0.256 99 Q C -2.905 173.245 176.000 0.250 0.000 0.951 99 Q CA -2.180 53.839 55.803 0.360 0.000 0.890 99 Q CB 1.370 30.236 28.738 0.214 0.000 1.279 99 Q HN 0.221 nan 8.270 nan 0.000 0.444 100 P HA 0.057 nan 4.420 nan 0.000 0.272 100 P C -0.787 176.422 177.300 -0.153 0.000 1.223 100 P CA -0.120 62.673 63.100 -0.511 0.000 0.784 100 P CB 0.543 31.878 31.700 -0.608 0.000 0.923 101 L N 2.104 123.237 121.223 -0.149 0.000 2.290 101 L HA 0.216 4.556 4.340 -0.000 0.000 0.284 101 L C 0.789 177.655 176.870 -0.006 0.000 1.078 101 L CA -0.435 54.424 54.840 0.032 0.000 0.815 101 L CB 0.365 42.445 42.059 0.036 0.000 1.162 101 L HN 0.328 nan 8.230 nan 0.000 0.435 102 D N 3.557 124.033 120.400 0.127 0.000 2.374 102 D HA 0.045 4.685 4.640 -0.000 0.000 0.240 102 D C 0.864 177.094 176.300 -0.115 0.000 1.229 102 D CA 0.001 53.964 54.000 -0.063 0.000 0.895 102 D CB 0.854 41.572 40.800 -0.137 0.000 1.046 102 D HN 0.366 nan 8.370 nan 0.000 0.498 103 K N 1.308 121.581 120.400 -0.213 0.000 2.362 103 K HA -0.101 4.219 4.320 -0.000 0.000 0.200 103 K C 1.781 178.276 176.600 -0.175 0.000 1.046 103 K CA 0.833 56.944 56.287 -0.293 0.000 0.952 103 K CB 0.082 32.252 32.500 -0.549 0.000 0.753 103 K HN 0.416 nan 8.250 nan 0.000 0.466 104 S N 1.045 116.653 115.700 -0.155 0.000 2.481 104 S HA -0.063 4.407 4.470 -0.000 0.000 0.231 104 S C 1.382 175.916 174.600 -0.110 0.000 0.996 104 S CA 0.717 58.849 58.200 -0.114 0.000 0.942 104 S CB -0.019 63.115 63.200 -0.109 0.000 0.768 104 S HN 0.225 nan 8.310 nan 0.000 0.520 105 K N 0.559 120.861 120.400 -0.163 0.000 2.387 105 K HA 0.341 4.661 4.320 -0.000 0.000 0.198 105 K C -0.482 176.106 176.600 -0.021 0.000 1.022 105 K CA 0.076 56.249 56.287 -0.191 0.000 1.128 105 K CB 0.116 32.280 32.500 -0.560 0.000 0.853 105 K HN 0.378 nan 8.250 nan 0.000 0.523 106 L N 1.007 122.261 121.223 0.052 0.000 2.488 106 L HA 0.241 4.580 4.340 -0.000 0.000 0.250 106 L C -2.155 174.814 176.870 0.165 0.000 1.280 106 L CA -1.599 53.345 54.840 0.175 0.000 0.929 106 L CB 1.346 43.598 42.059 0.321 0.000 1.200 106 L HN -0.173 nan 8.230 nan 0.000 0.495 107 P HA -0.211 nan 4.420 nan 0.000 0.216 107 P C 0.750 178.123 177.300 0.122 0.000 1.157 107 P CA 1.404 64.558 63.100 0.090 0.000 0.880 107 P CB 0.296 32.031 31.700 0.058 0.000 0.791 108 E N -1.772 118.502 120.200 0.123 0.000 2.359 108 E HA -0.073 4.277 4.350 -0.000 0.000 0.187 108 E C 1.205 177.883 176.600 0.131 0.000 1.081 108 E CA -0.338 56.121 56.400 0.099 0.000 0.929 108 E CB -0.589 29.138 29.700 0.045 0.000 1.086 108 E HN 0.411 nan 8.360 nan 0.000 0.462 109 W N 1.718 123.026 121.300 0.012 0.000 2.331 109 W HA -0.222 4.438 4.660 -0.000 0.000 0.291 109 W C 1.029 177.553 176.519 0.008 0.000 1.214 109 W CA 1.298 58.653 57.345 0.016 0.000 1.228 109 W CB 0.110 29.582 29.460 0.020 0.000 1.135 109 W HN -0.011 nan 8.180 nan 0.000 0.537 110 K N 0.474 120.981 120.400 0.179 0.000 2.585 110 K HA -0.142 4.178 4.320 -0.000 0.000 0.194 110 K C 1.312 177.900 176.600 -0.020 0.000 1.037 110 K CA 0.815 57.151 56.287 0.082 0.000 0.964 110 K CB -0.144 32.411 32.500 0.093 0.000 0.787 110 K HN 0.040 nan 8.250 nan 0.000 0.488 111 N N 0.358 119.021 118.700 -0.062 0.000 2.354 111 N HA -0.029 4.711 4.740 -0.000 0.000 0.179 111 N C 0.074 175.509 175.510 -0.125 0.000 1.021 111 N CA 0.490 53.493 53.050 -0.079 0.000 0.887 111 N CB 0.029 38.469 38.487 -0.077 0.000 0.974 111 N HN 0.117 nan 8.380 nan 0.000 0.437 112 L N 1.562 122.648 121.223 -0.228 0.000 2.490 112 L HA 0.013 4.353 4.340 -0.000 0.000 0.274 112 L C 0.783 177.549 176.870 -0.174 0.000 1.201 112 L CA -0.210 54.471 54.840 -0.265 0.000 0.869 112 L CB 0.200 41.953 42.059 -0.509 0.000 1.123 112 L HN 0.052 nan 8.230 nan 0.000 0.484 113 D N 5.733 126.056 120.400 -0.128 0.000 2.487 113 D HA -0.013 4.627 4.640 -0.000 0.000 0.243 113 D C -1.403 174.831 176.300 -0.110 0.000 1.154 113 D CA -1.232 52.713 54.000 -0.092 0.000 0.876 113 D CB 1.443 42.198 40.800 -0.076 0.000 1.161 113 D HN 0.304 nan 8.370 nan 0.000 0.478 114 P HA -0.106 nan 4.420 nan 0.000 0.221 114 P C 1.120 178.373 177.300 -0.079 0.000 1.150 114 P CA 0.740 63.807 63.100 -0.056 0.000 0.800 114 P CB 0.411 32.097 31.700 -0.023 0.000 0.787 115 E N 0.101 120.243 120.200 -0.096 0.000 2.107 115 E HA -0.079 4.271 4.350 -0.000 0.000 0.191 115 E C 2.096 178.568 176.600 -0.213 0.000 0.982 115 E CA 0.638 56.964 56.400 -0.124 0.000 0.809 115 E CB -0.320 29.317 29.700 -0.105 0.000 0.756 115 E HN 0.199 nan 8.360 nan 0.000 0.459 116 L N 0.579 121.645 121.223 -0.261 0.000 2.217 116 L HA -0.122 4.218 4.340 -0.000 0.000 0.211 116 L C 2.402 179.060 176.870 -0.354 0.000 1.107 116 L CA 0.402 54.994 54.840 -0.413 0.000 0.783 116 L CB -0.127 41.696 42.059 -0.394 0.000 0.919 116 L HN 0.210 nan 8.230 nan 0.000 0.442 117 L N -0.557 120.542 121.223 -0.207 0.000 2.156 117 L HA -0.169 4.171 4.340 -0.000 0.000 0.208 117 L C 2.497 179.309 176.870 -0.098 0.000 1.095 117 L CA 1.087 55.858 54.840 -0.115 0.000 0.770 117 L CB -0.247 41.795 42.059 -0.029 0.000 0.914 117 L HN 0.173 nan 8.230 nan 0.000 0.439 118 K N 0.031 120.359 120.400 -0.121 0.000 2.025 118 K HA -0.129 4.191 4.320 -0.000 0.000 0.207 118 K C 2.069 178.579 176.600 -0.151 0.000 1.049 118 K CA 1.148 57.375 56.287 -0.099 0.000 0.933 118 K CB -0.148 32.298 32.500 -0.090 0.000 0.714 118 K HN 0.191 nan 8.250 nan 0.000 0.438 119 L N 0.584 121.648 121.223 -0.265 0.000 2.012 119 L HA -0.207 4.133 4.340 -0.000 0.000 0.210 119 L C 2.287 178.972 176.870 -0.307 0.000 1.073 119 L CA 1.106 55.733 54.840 -0.356 0.000 0.748 119 L CB -0.519 41.108 42.059 -0.720 0.000 0.891 119 L HN 0.020 nan 8.230 nan 0.000 0.431 120 V N 0.023 119.744 119.914 -0.322 0.000 2.759 120 V HA -0.199 3.921 4.120 -0.000 0.000 0.256 120 V C 2.593 178.709 176.094 0.036 0.000 1.080 120 V CA 1.416 63.674 62.300 -0.069 0.000 1.101 120 V CB -0.681 31.115 31.823 -0.045 0.000 0.698 120 V HN 0.466 nan 8.190 nan 0.000 0.477 121 A N -0.386 122.423 122.820 -0.017 0.000 2.121 121 A HA -0.173 4.147 4.320 -0.000 0.000 0.218 121 A C 2.236 179.811 177.584 -0.015 0.000 1.154 121 A CA 1.365 53.416 52.037 0.024 0.000 0.679 121 A CB -0.361 18.650 19.000 0.018 0.000 0.795 121 A HN 0.527 nan 8.150 nan 0.000 0.458 122 K N -1.208 119.123 120.400 -0.116 0.000 2.211 122 K HA -0.137 4.183 4.320 -0.000 0.000 0.203 122 K C 1.431 177.877 176.600 -0.256 0.000 1.050 122 K CA 1.697 57.854 56.287 -0.216 0.000 0.945 122 K CB -0.189 32.105 32.500 -0.343 0.000 0.732 122 K HN 0.775 nan 8.250 nan 0.000 0.451 123 H N -1.670 117.450 119.070 0.083 0.000 2.639 123 H HA 0.092 4.647 4.556 -0.000 0.000 0.267 123 H C -0.228 175.164 175.328 0.106 0.000 0.958 123 H CA 0.240 56.348 56.048 0.099 0.000 1.221 123 H CB 0.609 30.450 29.762 0.132 0.000 1.446 123 H HN -0.031 nan 8.280 nan 0.000 0.512 124 D N 1.157 121.682 120.400 0.207 0.000 2.346 124 D HA 0.137 4.777 4.640 -0.000 0.000 0.255 124 D C -2.876 173.534 176.300 0.183 0.000 1.276 124 D CA -2.644 51.491 54.000 0.225 0.000 0.941 124 D CB 1.130 42.095 40.800 0.275 0.000 1.199 124 D HN -0.060 nan 8.370 nan 0.000 0.537 125 P HA 0.171 nan 4.420 nan 0.000 0.267 125 P C -0.042 177.330 177.300 0.120 0.000 1.209 125 P CA 0.301 63.468 63.100 0.111 0.000 0.763 125 P CB 0.769 32.527 31.700 0.096 0.000 0.816 126 D N 2.172 122.625 120.400 0.088 0.000 3.077 126 D HA -0.181 4.459 4.640 -0.000 0.000 0.212 126 D C -0.105 176.246 176.300 0.085 0.000 1.125 126 D CA 0.933 54.975 54.000 0.069 0.000 0.970 126 D CB -1.754 39.073 40.800 0.044 0.000 1.110 126 D HN 0.500 nan 8.370 nan 0.000 0.419 127 N N -1.034 117.753 118.700 0.144 0.000 2.716 127 N HA -0.251 4.489 4.740 -0.000 0.000 0.250 127 N C 0.600 176.181 175.510 0.119 0.000 1.033 127 N CA 1.408 54.581 53.050 0.205 0.000 0.727 127 N CB -0.597 38.078 38.487 0.314 0.000 0.950 127 N HN 0.605 nan 8.380 nan 0.000 0.541 128 K N -0.974 119.477 120.400 0.086 0.000 2.366 128 K HA 0.011 4.331 4.320 -0.000 0.000 0.198 128 K C 1.031 177.452 176.600 -0.299 0.000 1.044 128 K CA 1.002 57.197 56.287 -0.154 0.000 0.973 128 K CB 0.090 32.425 32.500 -0.276 0.000 0.767 128 K HN 0.218 nan 8.250 nan 0.000 0.475 129 F N -0.183 119.822 119.950 0.093 0.000 2.789 129 F HA 0.318 4.845 4.527 -0.000 0.000 0.320 129 F C 0.605 176.437 175.800 0.052 0.000 1.079 129 F CA -0.633 57.414 58.000 0.078 0.000 1.205 129 F CB 0.816 39.877 39.000 0.102 0.000 1.046 129 F HN -0.185 nan 8.300 nan 0.000 0.586 130 A N 0.630 123.627 122.820 0.295 0.000 2.469 130 A HA 0.739 5.058 4.320 -0.000 0.000 0.299 130 A C -1.149 176.644 177.584 0.348 0.000 1.098 130 A CA -0.563 51.620 52.037 0.243 0.000 0.737 130 A CB 1.512 20.618 19.000 0.176 0.000 1.312 130 A HN 0.101 nan 8.150 nan 0.000 0.414 131 M N 2.611 122.396 119.600 0.308 0.000 2.078 131 M HA 0.397 4.877 4.480 -0.000 0.000 0.320 131 M C -2.656 173.755 176.300 0.185 0.000 0.969 131 M CA -2.151 53.292 55.300 0.239 0.000 0.929 131 M CB 1.493 34.241 32.600 0.248 0.000 1.504 131 M HN 0.308 nan 8.290 nan 0.000 0.419 132 P HA -0.058 nan 4.420 nan 0.000 0.264 132 P C -1.351 176.071 177.300 0.204 0.000 1.183 132 P CA 0.453 63.628 63.100 0.125 0.000 0.763 132 P CB 0.391 32.088 31.700 -0.005 0.000 0.807 133 Y N 3.372 123.742 120.300 0.116 0.000 3.059 133 Y HA 0.363 4.913 4.550 -0.000 0.000 0.212 133 Y C 0.136 176.044 175.900 0.012 0.000 0.947 133 Y CA 0.668 58.823 58.100 0.093 0.000 1.571 133 Y CB 0.562 39.146 38.460 0.206 0.000 1.432 133 Y HN 0.129 nan 8.280 nan 0.000 0.450 134 M N 0.642 120.172 119.600 -0.117 0.000 2.658 134 M HA 0.302 4.782 4.480 -0.000 0.000 0.295 134 M C -1.515 174.842 176.300 0.095 0.000 1.248 134 M CA -0.584 54.584 55.300 -0.220 0.000 0.843 134 M CB 2.598 34.815 32.600 -0.638 0.000 1.749 134 M HN 0.593 nan 8.290 nan 0.000 0.464 135 W N 0.319 121.499 121.300 -0.201 0.000 3.213 135 W HA 0.855 5.515 4.660 -0.000 0.000 0.318 135 W C -2.160 174.062 176.519 -0.495 0.000 1.248 135 W CA -0.910 56.211 57.345 -0.373 0.000 1.187 135 W CB 0.958 30.362 29.460 -0.095 0.000 1.403 135 W HN 0.927 nan 8.180 nan 0.000 0.556 136 A N 1.636 123.783 122.820 -1.122 0.000 2.588 136 A HA 0.871 5.191 4.320 -0.000 0.000 0.309 136 A C -0.739 176.354 177.584 -0.818 0.000 1.173 136 A CA -0.169 51.234 52.037 -1.057 0.000 0.631 136 A CB 1.008 19.676 19.000 -0.554 0.000 1.364 136 A HN 1.048 nan 8.150 nan 0.000 0.526 137 T N -2.090 112.324 114.554 -0.232 0.000 2.916 137 T HA 0.711 5.061 4.350 -0.000 0.000 0.292 137 T C -0.635 174.407 174.700 0.571 0.000 1.064 137 T CA -0.440 61.765 62.100 0.175 0.000 1.011 137 T CB 1.590 70.564 68.868 0.176 0.000 1.152 137 T HN 0.650 nan 8.240 nan 0.000 0.510 138 T N 1.554 116.433 114.554 0.542 0.000 2.753 138 T HA 0.690 5.040 4.350 -0.000 0.000 0.297 138 T C 0.466 175.417 174.700 0.418 0.000 0.981 138 T CA -0.311 62.100 62.100 0.519 0.000 0.956 138 T CB 0.713 69.808 68.868 0.378 0.000 0.936 138 T HN 1.012 nan 8.240 nan 0.000 0.463 139 G N 2.285 111.299 108.800 0.356 0.000 3.107 139 G HA2 0.713 4.673 3.960 -0.000 0.000 0.233 139 G HA3 0.713 4.673 3.960 -0.000 0.000 0.233 139 G C -1.238 173.426 174.900 -0.394 0.000 1.168 139 G CA -0.787 44.181 45.100 -0.222 0.000 0.801 139 G HN 0.637 nan 8.290 nan 0.000 0.605 140 I N 1.324 121.393 120.570 -0.836 0.000 2.339 140 I HA 0.522 4.692 4.170 -0.000 0.000 0.290 140 I C 0.513 176.460 176.117 -0.283 0.000 0.994 140 I CA -0.602 60.396 61.300 -0.504 0.000 1.191 140 I CB 1.865 39.530 38.000 -0.560 0.000 1.343 140 I HN 0.483 nan 8.210 nan 0.000 0.458 141 G N 5.882 114.657 108.800 -0.041 0.000 2.343 141 G HA2 0.624 4.584 3.960 -0.000 0.000 0.319 141 G HA3 0.624 4.584 3.960 -0.000 0.000 0.319 141 G C -1.351 173.576 174.900 0.044 0.000 1.126 141 G CA -0.258 44.851 45.100 0.015 0.000 0.889 141 G HN 0.604 nan 8.290 nan 0.000 0.457 142 Y N 0.163 120.373 120.300 -0.149 0.000 2.571 142 Y HA 0.554 5.104 4.550 -0.000 0.000 0.341 142 Y C -0.759 175.085 175.900 -0.094 0.000 1.076 142 Y CA -2.005 56.022 58.100 -0.121 0.000 1.029 142 Y CB 1.422 39.797 38.460 -0.143 0.000 1.308 142 Y HN 0.393 nan 8.280 nan 0.000 0.461 143 N N 2.125 120.840 118.700 0.026 0.000 2.402 143 N HA 0.101 4.841 4.740 -0.000 0.000 0.252 143 N C 0.690 176.243 175.510 0.072 0.000 1.118 143 N CA 0.204 53.240 53.050 -0.024 0.000 0.945 143 N CB 1.475 39.963 38.487 0.001 0.000 1.147 143 N HN 0.756 nan 8.380 nan 0.000 0.495 144 V N 3.333 123.243 119.914 -0.007 0.000 2.282 144 V HA -0.258 3.862 4.120 -0.000 0.000 0.249 144 V C 1.561 177.709 176.094 0.091 0.000 1.057 144 V CA 1.834 64.204 62.300 0.116 0.000 1.032 144 V CB -0.271 31.567 31.823 0.025 0.000 0.645 144 V HN 0.613 nan 8.190 nan 0.000 0.447 145 D N -0.405 120.017 120.400 0.037 0.000 2.123 145 D HA -0.091 4.549 4.640 -0.000 0.000 0.200 145 D C 2.265 178.579 176.300 0.023 0.000 0.976 145 D CA 0.962 54.977 54.000 0.025 0.000 0.831 145 D CB -0.181 40.624 40.800 0.009 0.000 0.974 145 D HN 0.433 nan 8.370 nan 0.000 0.469 146 K N 0.569 120.983 120.400 0.023 0.000 2.057 146 K HA -0.049 4.271 4.320 -0.000 0.000 0.206 146 K C 2.190 178.799 176.600 0.016 0.000 1.050 146 K CA 0.488 56.784 56.287 0.016 0.000 0.935 146 K CB -0.098 32.409 32.500 0.012 0.000 0.715 146 K HN -0.027 nan 8.250 nan 0.000 0.439 147 V N 1.967 121.902 119.914 0.035 0.000 2.407 147 V HA -0.236 3.884 4.120 -0.000 0.000 0.248 147 V C 2.051 178.140 176.094 -0.008 0.000 1.055 147 V CA 1.689 63.996 62.300 0.010 0.000 1.049 147 V CB -0.299 31.537 31.823 0.020 0.000 0.662 147 V HN 0.292 nan 8.190 nan 0.000 0.455 148 K N -0.278 120.127 120.400 0.009 0.000 2.217 148 K HA 0.010 4.330 4.320 -0.000 0.000 0.202 148 K C 2.181 178.778 176.600 -0.004 0.000 1.051 148 K CA 1.148 57.435 56.287 -0.001 0.000 0.952 148 K CB -0.200 32.307 32.500 0.012 0.000 0.736 148 K HN 0.478 nan 8.250 nan 0.000 0.453 149 A N 0.675 123.495 122.820 -0.000 0.000 1.970 149 A HA -0.045 4.275 4.320 -0.000 0.000 0.216 149 A C 2.168 179.747 177.584 -0.008 0.000 1.170 149 A CA 0.956 52.991 52.037 -0.003 0.000 0.645 149 A CB -0.077 18.923 19.000 -0.001 0.000 0.816 149 A HN 0.043 nan 8.150 nan 0.000 0.447 150 V N -0.625 119.282 119.914 -0.011 0.000 2.575 150 V HA 0.039 4.159 4.120 -0.000 0.000 0.242 150 V C 1.909 177.991 176.094 -0.020 0.000 1.045 150 V CA 1.202 63.492 62.300 -0.015 0.000 1.065 150 V CB -0.190 31.623 31.823 -0.017 0.000 0.717 150 V HN 0.519 nan 8.190 nan 0.000 0.467 151 L N -0.035 121.173 121.223 -0.026 0.000 2.640 151 L HA 0.526 4.866 4.340 -0.000 0.000 0.230 151 L C 0.969 177.822 176.870 -0.028 0.000 1.123 151 L CA 0.524 55.345 54.840 -0.032 0.000 0.900 151 L CB -0.215 41.815 42.059 -0.048 0.000 1.146 151 L HN 0.489 nan 8.230 nan 0.000 0.484 152 G N 0.581 109.368 108.800 -0.022 0.000 2.746 152 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.685 152 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.685 152 G C 0.212 175.100 174.900 -0.019 0.000 1.350 152 G CA -0.429 44.660 45.100 -0.018 0.000 0.837 152 G HN 0.115 nan 8.290 nan 0.000 0.564 153 E N 0.492 120.684 120.200 -0.014 0.000 2.219 153 E HA -0.125 4.225 4.350 -0.000 0.000 0.198 153 E C 2.043 178.633 176.600 -0.018 0.000 0.998 153 E CA 1.929 58.322 56.400 -0.011 0.000 0.818 153 E CB -0.086 29.610 29.700 -0.007 0.000 0.741 153 E HN 0.660 nan 8.360 nan 0.000 0.477 154 N N -0.443 118.243 118.700 -0.023 0.000 2.380 154 N HA 0.186 4.926 4.740 -0.000 0.000 0.255 154 N C -0.493 174.989 175.510 -0.047 0.000 1.158 154 N CA 0.195 53.227 53.050 -0.030 0.000 0.878 154 N CB -0.159 38.314 38.487 -0.022 0.000 1.138 154 N HN -0.018 nan 8.380 nan 0.000 0.509 155 A N 1.913 124.697 122.820 -0.060 0.000 2.587 155 A HA 0.158 4.478 4.320 -0.000 0.000 0.233 155 A C -1.553 175.962 177.584 -0.115 0.000 1.049 155 A CA -0.619 51.365 52.037 -0.089 0.000 0.754 155 A CB -0.182 18.751 19.000 -0.112 0.000 0.977 155 A HN 0.325 nan 8.150 nan 0.000 0.509 156 P HA 0.115 nan 4.420 nan 0.000 0.225 156 P C 0.698 177.874 177.300 -0.207 0.000 1.768 156 P CA -0.084 62.943 63.100 -0.122 0.000 0.943 156 P CB 0.095 31.750 31.700 -0.075 0.000 1.936 157 V N 1.301 121.052 119.914 -0.272 0.000 2.688 157 V HA -0.177 3.943 4.120 -0.000 0.000 0.256 157 V C 1.866 177.734 176.094 -0.377 0.000 1.084 157 V CA 2.328 64.356 62.300 -0.455 0.000 1.103 157 V CB -0.812 30.727 31.823 -0.472 0.000 0.688 157 V HN 0.425 nan 8.190 nan 0.000 0.480 158 D N -1.462 118.796 120.400 -0.238 0.000 2.342 158 D HA 0.086 4.726 4.640 -0.000 0.000 0.221 158 D C 0.630 176.805 176.300 -0.208 0.000 1.101 158 D CA 0.318 54.197 54.000 -0.201 0.000 0.837 158 D CB 0.619 41.352 40.800 -0.110 0.000 0.938 158 D HN 0.388 nan 8.370 nan 0.000 0.508 159 S N -1.155 114.406 115.700 -0.231 0.000 2.595 159 S HA 0.357 4.827 4.470 -0.000 0.000 0.281 159 S C -0.563 173.928 174.600 -0.183 0.000 1.117 159 S CA -0.877 57.236 58.200 -0.145 0.000 0.873 159 S CB 0.606 63.798 63.200 -0.014 0.000 1.108 159 S HN 0.156 nan 8.310 nan 0.000 0.477 160 W N 1.331 122.580 121.300 -0.086 0.000 2.611 160 W HA 0.032 4.692 4.660 -0.000 0.000 0.251 160 W C 1.332 177.675 176.519 -0.293 0.000 1.265 160 W CA 0.084 57.286 57.345 -0.238 0.000 1.295 160 W CB 0.093 29.364 29.460 -0.316 0.000 1.129 160 W HN 0.720 nan 8.180 nan 0.000 0.630 161 D N 0.124 120.593 120.400 0.114 0.000 2.221 161 D HA -0.188 4.452 4.640 -0.000 0.000 0.204 161 D C 2.074 178.373 176.300 -0.000 0.000 0.982 161 D CA 1.060 55.122 54.000 0.104 0.000 0.857 161 D CB -0.495 40.380 40.800 0.124 0.000 0.934 161 D HN 0.173 nan 8.370 nan 0.000 0.475 162 L N 0.101 121.283 121.223 -0.068 0.000 2.127 162 L HA -0.059 4.281 4.340 -0.000 0.000 0.211 162 L C 1.828 178.648 176.870 -0.083 0.000 1.089 162 L CA 1.408 56.178 54.840 -0.117 0.000 0.757 162 L CB 0.058 41.976 42.059 -0.234 0.000 0.899 162 L HN 0.035 nan 8.230 nan 0.000 0.434 163 I N -2.440 118.098 120.570 -0.054 0.000 4.403 163 I HA 0.068 4.238 4.170 -0.000 0.000 0.331 163 I C 0.920 177.054 176.117 0.029 0.000 1.327 163 I CA 0.049 61.348 61.300 -0.001 0.000 1.175 163 I CB 0.439 38.439 38.000 0.000 0.000 1.165 163 I HN 0.088 nan 8.210 nan 0.000 0.413 164 L N 0.778 121.960 121.223 -0.068 0.000 2.808 164 L HA 0.291 4.631 4.340 -0.000 0.000 0.246 164 L C 0.387 177.250 176.870 -0.011 0.000 1.153 164 L CA 0.070 54.823 54.840 -0.144 0.000 0.956 164 L CB 0.127 41.816 42.059 -0.615 0.000 1.270 164 L HN -0.022 nan 8.230 nan 0.000 0.528 165 K N 1.138 121.562 120.400 0.041 0.000 2.263 165 K HA 0.258 4.578 4.320 -0.000 0.000 0.272 165 K C -1.734 174.892 176.600 0.044 0.000 1.033 165 K CA -1.878 54.467 56.287 0.096 0.000 0.884 165 K CB 2.112 34.673 32.500 0.103 0.000 1.107 165 K HN -0.262 nan 8.250 nan 0.000 0.460 166 P HA -0.263 nan 4.420 nan 0.000 0.217 166 P C 0.644 177.944 177.300 0.001 0.000 1.151 166 P CA 1.293 64.400 63.100 0.010 0.000 0.849 166 P CB 0.247 31.953 31.700 0.011 0.000 0.787 167 E N -0.721 119.484 120.200 0.008 0.000 2.153 167 E HA -0.187 4.163 4.350 -0.000 0.000 0.194 167 E C 1.409 178.005 176.600 -0.007 0.000 0.988 167 E CA 1.169 57.569 56.400 0.000 0.000 0.811 167 E CB -1.220 28.483 29.700 0.006 0.000 0.746 167 E HN 0.343 nan 8.360 nan 0.000 0.466 168 N N 0.840 119.537 118.700 -0.006 0.000 2.220 168 N HA -0.046 4.694 4.740 -0.000 0.000 0.182 168 N C 1.952 177.447 175.510 -0.026 0.000 1.023 168 N CA 0.426 53.464 53.050 -0.019 0.000 0.856 168 N CB -0.416 38.058 38.487 -0.022 0.000 0.997 168 N HN 0.084 nan 8.380 nan 0.000 0.429 169 L N 2.173 123.383 121.223 -0.022 0.000 2.261 169 L HA -0.096 4.244 4.340 -0.000 0.000 0.216 169 L C 1.853 178.699 176.870 -0.041 0.000 1.114 169 L CA 1.437 56.258 54.840 -0.031 0.000 0.777 169 L CB -0.292 41.750 42.059 -0.029 0.000 0.910 169 L HN 0.175 nan 8.230 nan 0.000 0.440 170 E N -1.126 119.054 120.200 -0.033 0.000 2.072 170 E HA -0.167 4.183 4.350 -0.000 0.000 0.190 170 E C 1.938 178.519 176.600 -0.031 0.000 0.982 170 E CA 0.719 57.099 56.400 -0.034 0.000 0.803 170 E CB 0.063 29.748 29.700 -0.025 0.000 0.755 170 E HN 0.347 nan 8.360 nan 0.000 0.453 171 K N 0.567 120.950 120.400 -0.028 0.000 2.097 171 K HA -0.080 4.240 4.320 -0.000 0.000 0.205 171 K C 2.100 178.683 176.600 -0.030 0.000 1.050 171 K CA 0.829 57.100 56.287 -0.026 0.000 0.938 171 K CB -0.177 32.308 32.500 -0.025 0.000 0.718 171 K HN 0.216 nan 8.250 nan 0.000 0.442 172 L N 1.103 122.305 121.223 -0.035 0.000 2.418 172 L HA 0.041 4.381 4.340 -0.000 0.000 0.218 172 L C 2.465 179.308 176.870 -0.045 0.000 1.125 172 L CA 0.324 55.141 54.840 -0.038 0.000 0.835 172 L CB -0.300 41.733 42.059 -0.043 0.000 0.953 172 L HN 0.108 nan 8.230 nan 0.000 0.454 173 K N 0.925 121.295 120.400 -0.049 0.000 2.127 173 K HA -0.246 4.074 4.320 -0.000 0.000 0.208 173 K C 2.230 178.802 176.600 -0.046 0.000 1.047 173 K CA 2.038 58.290 56.287 -0.058 0.000 0.927 173 K CB -0.021 32.446 32.500 -0.055 0.000 0.716 173 K HN 0.460 nan 8.250 nan 0.000 0.450 174 S N 0.685 116.364 115.700 -0.034 0.000 2.351 174 S HA -0.194 4.276 4.470 -0.000 0.000 0.220 174 S C 2.516 177.103 174.600 -0.022 0.000 1.035 174 S CA 1.465 59.650 58.200 -0.025 0.000 1.031 174 S CB -1.312 61.876 63.200 -0.020 0.000 0.928 174 S HN 0.600 nan 8.310 nan 0.000 0.433 175 c N 1.364 119.951 118.600 -0.023 0.000 2.539 175 c HA 0.630 5.200 4.570 -0.000 0.000 0.271 175 c C 1.365 175.441 174.090 -0.024 0.000 1.412 175 c CA -0.990 55.328 56.329 -0.017 0.000 1.729 175 c CB -1.794 40.708 42.510 -0.012 0.000 1.739 175 c HN 1.104 nan 8.230 nan 0.000 0.570 176 G N -0.169 108.606 108.800 -0.042 0.000 3.225 176 G HA2 0.229 4.189 3.960 -0.000 0.000 0.686 176 G HA3 0.229 4.189 3.960 -0.000 0.000 0.686 176 G C -1.136 173.700 174.900 -0.107 0.000 1.105 176 G CA -0.242 44.818 45.100 -0.068 0.000 0.831 176 G HN 0.841 nan 8.290 nan 0.000 0.578 177 V N 2.124 121.933 119.914 -0.175 0.000 2.709 177 V HA 0.911 5.031 4.120 -0.000 0.000 0.308 177 V C 0.437 176.322 176.094 -0.347 0.000 1.062 177 V CA -0.036 62.151 62.300 -0.187 0.000 0.901 177 V CB 2.114 33.859 31.823 -0.130 0.000 1.003 177 V HN 1.890 nan 8.190 nan 0.000 0.425 178 S N 3.848 119.359 115.700 -0.316 0.000 2.570 178 S HA 0.882 5.352 4.470 -0.000 0.000 0.286 178 S C -1.429 173.088 174.600 -0.139 0.000 1.099 178 S CA -0.534 57.380 58.200 -0.478 0.000 0.913 178 S CB 2.085 64.885 63.200 -0.666 0.000 1.085 178 S HN 0.316 nan 8.310 nan 0.000 0.480 179 F N 0.871 120.497 119.950 -0.540 0.000 2.563 179 F HA 0.566 5.093 4.527 -0.000 0.000 0.316 179 F C -0.131 175.540 175.800 -0.215 0.000 1.076 179 F CA -1.433 56.324 58.000 -0.405 0.000 0.921 179 F CB 1.714 40.393 39.000 -0.535 0.000 1.209 179 F HN 0.599 nan 8.300 nan 0.000 0.462 180 L N 2.329 123.464 121.223 -0.147 0.000 2.426 180 L HA 0.131 4.471 4.340 -0.000 0.000 0.271 180 L C 0.458 177.458 176.870 0.218 0.000 1.169 180 L CA -0.082 54.651 54.840 -0.178 0.000 0.836 180 L CB 0.286 42.023 42.059 -0.536 0.000 1.112 180 L HN 0.488 nan 8.230 nan 0.000 0.465 181 D N 2.754 123.299 120.400 0.242 0.000 2.994 181 D HA 0.252 4.892 4.640 -0.000 0.000 0.240 181 D C -0.338 176.070 176.300 0.180 0.000 1.195 181 D CA -0.018 54.245 54.000 0.438 0.000 0.957 181 D CB 0.133 41.131 40.800 0.330 0.000 1.105 181 D HN 0.485 nan 8.370 nan 0.000 0.477 182 A N 2.263 125.081 122.820 -0.005 0.000 2.586 182 A HA 0.442 4.762 4.320 -0.000 0.000 0.320 182 A C -1.648 175.680 177.584 -0.427 0.000 1.281 182 A CA -1.087 50.879 52.037 -0.118 0.000 0.775 182 A CB 1.218 20.236 19.000 0.031 0.000 1.122 182 A HN 0.118 nan 8.150 nan 0.000 0.470 183 P HA -0.275 nan 4.420 nan 0.000 0.213 183 P C 1.069 178.270 177.300 -0.166 0.000 1.176 183 P CA 1.750 64.262 63.100 -0.980 0.000 0.919 183 P CB 0.178 31.394 31.700 -0.808 0.000 0.791 184 E N -0.055 120.146 120.200 0.002 0.000 2.160 184 E HA -0.203 4.147 4.350 -0.000 0.000 0.195 184 E C 2.075 178.781 176.600 0.176 0.000 0.991 184 E CA 1.044 57.527 56.400 0.138 0.000 0.810 184 E CB -0.388 29.389 29.700 0.128 0.000 0.742 184 E HN 0.507 nan 8.360 nan 0.000 0.466 185 E N 0.539 120.811 120.200 0.120 0.000 2.051 185 E HA -0.091 4.259 4.350 -0.000 0.000 0.189 185 E C 2.320 178.955 176.600 0.058 0.000 0.979 185 E CA 0.745 57.223 56.400 0.130 0.000 0.803 185 E CB 0.181 29.959 29.700 0.128 0.000 0.761 185 E HN 0.041 nan 8.360 nan 0.000 0.451 186 V N 0.934 120.818 119.914 -0.050 0.000 2.295 186 V HA -0.240 3.880 4.120 -0.000 0.000 0.246 186 V C 1.994 178.048 176.094 -0.067 0.000 1.049 186 V CA 1.614 63.857 62.300 -0.095 0.000 1.024 186 V CB -0.559 31.241 31.823 -0.038 0.000 0.648 186 V HN 0.171 nan 8.190 nan 0.000 0.447 187 F N 0.969 120.943 119.950 0.039 0.000 2.126 187 F HA -0.185 4.342 4.527 -0.000 0.000 0.299 187 F C 2.457 178.260 175.800 0.004 0.000 1.096 187 F CA 1.588 59.628 58.000 0.067 0.000 1.255 187 F CB -0.916 38.179 39.000 0.157 0.000 0.997 187 F HN 0.087 nan 8.300 nan 0.000 0.479 188 A N -0.951 122.012 122.820 0.239 0.000 1.933 188 A HA -0.220 4.100 4.320 -0.000 0.000 0.218 188 A C 2.261 179.893 177.584 0.081 0.000 1.175 188 A CA 2.253 54.390 52.037 0.166 0.000 0.628 188 A CB -1.341 17.848 19.000 0.314 0.000 0.814 188 A HN 0.409 nan 8.150 nan 0.000 0.444 189 T N -2.024 112.568 114.554 0.063 0.000 2.942 189 T HA -0.052 4.298 4.350 -0.000 0.000 0.265 189 T C 1.715 176.238 174.700 -0.295 0.000 1.062 189 T CA 1.601 63.631 62.100 -0.118 0.000 1.139 189 T CB -0.405 68.220 68.868 -0.406 0.000 0.883 189 T HN 0.058 nan 8.240 nan 0.000 0.468 190 V N 1.302 121.094 119.914 -0.204 0.000 2.358 190 V HA -0.011 4.109 4.120 -0.000 0.000 0.246 190 V C 2.775 178.848 176.094 -0.036 0.000 1.047 190 V CA 1.556 63.786 62.300 -0.117 0.000 1.035 190 V CB -0.636 31.144 31.823 -0.072 0.000 0.658 190 V HN 0.466 nan 8.190 nan 0.000 0.452 191 L N 0.463 121.646 121.223 -0.067 0.000 2.046 191 L HA -0.217 4.123 4.340 -0.000 0.000 0.208 191 L C 2.550 179.341 176.870 -0.130 0.000 1.077 191 L CA 2.077 56.849 54.840 -0.113 0.000 0.747 191 L CB -0.716 41.236 42.059 -0.178 0.000 0.896 191 L HN 0.495 nan 8.230 nan 0.000 0.432 192 N N -0.420 118.175 118.700 -0.175 0.000 2.166 192 N HA -0.280 4.460 4.740 -0.000 0.000 0.186 192 N C 2.104 177.582 175.510 -0.054 0.000 1.019 192 N CA 1.293 54.228 53.050 -0.191 0.000 0.856 192 N CB -0.071 38.223 38.487 -0.323 0.000 0.993 192 N HN 0.318 nan 8.380 nan 0.000 0.426 193 Y N 1.629 121.818 120.300 -0.185 0.000 2.224 193 Y HA 0.000 4.550 4.550 -0.000 0.000 0.289 193 Y C 1.929 177.784 175.900 -0.075 0.000 1.146 193 Y CA 1.157 59.177 58.100 -0.133 0.000 1.182 193 Y CB -0.315 38.014 38.460 -0.218 0.000 0.983 193 Y HN 0.050 nan 8.280 nan 0.000 0.524 194 L N -0.323 120.822 121.223 -0.129 0.000 2.610 194 L HA 0.129 4.469 4.340 -0.000 0.000 0.232 194 L C 1.718 178.494 176.870 -0.157 0.000 1.149 194 L CA 0.779 55.508 54.840 -0.184 0.000 0.872 194 L CB -0.811 41.197 42.059 -0.085 0.000 0.992 194 L HN 0.530 nan 8.230 nan 0.000 0.447 195 G N -0.038 108.679 108.800 -0.138 0.000 2.159 195 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.256 195 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.256 195 G C 0.376 175.222 174.900 -0.089 0.000 0.977 195 G CA 0.040 45.079 45.100 -0.103 0.000 0.652 195 G HN 0.364 nan 8.290 nan 0.000 0.531 196 K N 0.028 120.367 120.400 -0.102 0.000 2.240 196 K HA 0.424 4.744 4.320 -0.000 0.000 0.237 196 K C -0.424 176.102 176.600 -0.123 0.000 1.027 196 K CA -0.812 55.415 56.287 -0.101 0.000 0.937 196 K CB 0.726 33.159 32.500 -0.111 0.000 1.171 196 K HN 0.093 nan 8.250 nan 0.000 0.479 197 D N 1.532 121.868 120.400 -0.107 0.000 2.383 197 D HA 0.054 4.694 4.640 -0.000 0.000 0.252 197 D C -1.814 174.390 176.300 -0.160 0.000 1.166 197 D CA -2.020 51.912 54.000 -0.113 0.000 0.879 197 D CB 1.143 41.910 40.800 -0.055 0.000 1.164 197 D HN 0.065 nan 8.370 nan 0.000 0.462 198 P HA -0.067 nan 4.420 nan 0.000 0.219 198 P C 0.141 177.386 177.300 -0.092 0.000 1.146 198 P CA 0.909 63.807 63.100 -0.337 0.000 0.808 198 P CB 0.271 31.442 31.700 -0.880 0.000 0.779 199 N N -0.926 117.756 118.700 -0.029 0.000 2.538 199 N HA 0.062 4.802 4.740 -0.000 0.000 0.291 199 N C -0.247 175.324 175.510 0.101 0.000 1.323 199 N CA 0.021 53.119 53.050 0.081 0.000 0.934 199 N CB 0.164 38.705 38.487 0.090 0.000 1.255 199 N HN -0.012 nan 8.380 nan 0.000 0.509 200 S N 0.691 116.446 115.700 0.092 0.000 2.558 200 S HA -0.022 4.448 4.470 -0.000 0.000 0.293 200 S C 1.501 176.239 174.600 0.231 0.000 1.292 200 S CA 0.132 58.401 58.200 0.114 0.000 1.063 200 S CB 0.418 63.634 63.200 0.026 0.000 0.831 200 S HN 0.479 nan 8.310 nan 0.000 0.499 201 T N 1.832 116.462 114.554 0.128 0.000 3.122 201 T HA 0.271 4.621 4.350 -0.000 0.000 0.250 201 T C 0.145 174.896 174.700 0.085 0.000 1.067 201 T CA -0.137 62.014 62.100 0.084 0.000 0.966 201 T CB -0.190 68.699 68.868 0.036 0.000 1.002 201 T HN 0.575 nan 8.240 nan 0.000 0.542 202 K N 1.473 121.958 120.400 0.142 0.000 2.267 202 K HA 0.622 4.942 4.320 -0.000 0.000 0.282 202 K C 1.210 177.932 176.600 0.203 0.000 1.078 202 K CA -0.273 56.084 56.287 0.116 0.000 0.903 202 K CB 1.291 33.837 32.500 0.077 0.000 1.111 202 K HN 0.135 nan 8.250 nan 0.000 0.475 203 A N 3.328 126.214 122.820 0.111 0.000 2.024 203 A HA -0.209 4.111 4.320 -0.000 0.000 0.220 203 A C 1.328 179.013 177.584 0.168 0.000 1.164 203 A CA 1.597 53.696 52.037 0.102 0.000 0.643 203 A CB -0.186 18.812 19.000 -0.003 0.000 0.806 203 A HN 0.703 nan 8.150 nan 0.000 0.451 204 D N 0.141 120.609 120.400 0.114 0.000 2.178 204 D HA -0.099 4.541 4.640 -0.000 0.000 0.202 204 D C 1.155 177.502 176.300 0.079 0.000 0.974 204 D CA 1.166 55.215 54.000 0.082 0.000 0.841 204 D CB -0.339 40.489 40.800 0.047 0.000 0.953 204 D HN 0.386 nan 8.370 nan 0.000 0.478 205 D N -0.422 120.021 120.400 0.071 0.000 2.178 205 D HA -0.132 4.508 4.640 -0.000 0.000 0.201 205 D C 1.849 178.086 176.300 -0.104 0.000 0.980 205 D CA 0.786 54.755 54.000 -0.053 0.000 0.842 205 D CB -0.226 40.482 40.800 -0.154 0.000 0.948 205 D HN 0.344 nan 8.370 nan 0.000 0.472 206 Y N 0.821 121.122 120.300 0.003 0.000 2.153 206 Y HA -0.113 4.437 4.550 -0.000 0.000 0.289 206 Y C 2.827 178.765 175.900 0.063 0.000 1.119 206 Y CA 1.494 59.580 58.100 -0.023 0.000 1.116 206 Y CB -1.076 37.244 38.460 -0.233 0.000 1.004 206 Y HN 0.009 nan 8.280 nan 0.000 0.501 207 T N -2.339 112.328 114.554 0.189 0.000 2.915 207 T HA 0.037 4.387 4.350 -0.000 0.000 0.269 207 T C 1.819 176.586 174.700 0.112 0.000 1.071 207 T CA 0.866 63.047 62.100 0.134 0.000 1.132 207 T CB -0.949 67.970 68.868 0.085 0.000 0.878 207 T HN 0.324 nan 8.240 nan 0.000 0.479 208 G N 2.463 111.319 108.800 0.093 0.000 3.056 208 G HA2 0.263 4.223 3.960 -0.000 0.000 0.175 208 G HA3 0.263 4.223 3.960 -0.000 0.000 0.175 208 G C -1.059 173.879 174.900 0.064 0.000 1.894 208 G CA 0.076 45.215 45.100 0.064 0.000 0.910 208 G HN 0.290 nan 8.290 nan 0.000 0.462 209 P HA -0.124 nan 4.420 nan 0.000 0.215 209 P C 2.148 179.484 177.300 0.060 0.000 1.157 209 P CA 2.499 65.618 63.100 0.033 0.000 0.874 209 P CB -0.264 31.438 31.700 0.002 0.000 0.790 210 A N -0.679 122.189 122.820 0.081 0.000 1.859 210 A HA -0.233 4.086 4.320 -0.000 0.000 0.217 210 A C 2.340 180.039 177.584 0.191 0.000 1.198 210 A CA 2.971 55.099 52.037 0.152 0.000 0.629 210 A CB -2.026 17.134 19.000 0.267 0.000 0.830 210 A HN 0.202 nan 8.150 nan 0.000 0.446 211 T N -0.008 114.702 114.554 0.261 0.000 2.881 211 T HA -0.112 4.238 4.350 -0.000 0.000 0.270 211 T C 1.436 176.199 174.700 0.104 0.000 1.068 211 T CA 1.505 63.735 62.100 0.217 0.000 1.131 211 T CB -0.422 68.579 68.868 0.221 0.000 0.871 211 T HN 0.462 nan 8.240 nan 0.000 0.479 212 D N 1.004 121.454 120.400 0.083 0.000 2.084 212 D HA 0.001 4.641 4.640 -0.000 0.000 0.196 212 D C 2.089 178.412 176.300 0.038 0.000 0.985 212 D CA 0.570 54.599 54.000 0.050 0.000 0.826 212 D CB -0.526 40.299 40.800 0.042 0.000 0.978 212 D HN 0.237 nan 8.370 nan 0.000 0.456 213 L N 0.432 121.684 121.223 0.049 0.000 2.012 213 L HA -0.178 4.162 4.340 -0.000 0.000 0.210 213 L C 2.422 179.307 176.870 0.025 0.000 1.073 213 L CA 0.992 55.861 54.840 0.048 0.000 0.748 213 L CB -0.222 41.883 42.059 0.077 0.000 0.891 213 L HN 0.082 nan 8.230 nan 0.000 0.431 214 L N -0.636 120.598 121.223 0.018 0.000 2.042 214 L HA -0.289 4.051 4.340 -0.000 0.000 0.210 214 L C 2.518 179.361 176.870 -0.044 0.000 1.076 214 L CA 1.286 56.116 54.840 -0.017 0.000 0.749 214 L CB -0.413 41.626 42.059 -0.033 0.000 0.893 214 L HN 0.313 nan 8.230 nan 0.000 0.432 215 L N -0.630 120.580 121.223 -0.022 0.000 2.141 215 L HA -0.215 4.125 4.340 -0.000 0.000 0.209 215 L C 2.589 179.436 176.870 -0.037 0.000 1.094 215 L CA 1.187 56.007 54.840 -0.033 0.000 0.763 215 L CB -0.387 41.664 42.059 -0.012 0.000 0.908 215 L HN 0.194 nan 8.230 nan 0.000 0.437 216 K N -0.115 120.271 120.400 -0.023 0.000 2.057 216 K HA -0.096 4.224 4.320 -0.000 0.000 0.206 216 K C 2.077 178.650 176.600 -0.045 0.000 1.050 216 K CA 1.000 57.273 56.287 -0.023 0.000 0.935 216 K CB 0.057 32.556 32.500 -0.002 0.000 0.715 216 K HN 0.207 nan 8.250 nan 0.000 0.439 217 L N 0.496 121.682 121.223 -0.062 0.000 2.109 217 L HA -0.100 4.240 4.340 -0.000 0.000 0.207 217 L C 2.481 179.242 176.870 -0.182 0.000 1.086 217 L CA 0.808 55.582 54.840 -0.110 0.000 0.760 217 L CB -0.554 41.434 42.059 -0.118 0.000 0.910 217 L HN 0.257 nan 8.230 nan 0.000 0.437 218 R N 0.885 121.284 120.500 -0.169 0.000 2.159 218 R HA -0.202 4.138 4.340 -0.000 0.000 0.252 218 R C -0.508 175.709 176.300 -0.140 0.000 1.144 218 R CA 2.181 58.183 56.100 -0.163 0.000 0.961 218 R CB -1.692 28.551 30.300 -0.095 0.000 0.877 218 R HN 0.329 nan 8.270 nan 0.000 0.444 219 P HA -0.039 nan 4.420 nan 0.000 0.226 219 P C 0.186 177.427 177.300 -0.098 0.000 1.153 219 P CA 0.983 64.034 63.100 -0.082 0.000 0.777 219 P CB -0.211 31.454 31.700 -0.059 0.000 0.794 220 N N -0.259 118.362 118.700 -0.132 0.000 2.336 220 N HA 0.091 4.831 4.740 -0.000 0.000 0.189 220 N C 0.670 176.066 175.510 -0.190 0.000 1.113 220 N CA 0.190 53.160 53.050 -0.134 0.000 0.858 220 N CB 0.420 38.837 38.487 -0.117 0.000 0.970 220 N HN 0.292 nan 8.380 nan 0.000 0.471 221 I N 1.319 121.725 120.570 -0.272 0.000 2.312 221 I HA 0.149 4.319 4.170 -0.000 0.000 0.291 221 I C 1.751 177.701 176.117 -0.278 0.000 1.031 221 I CA -0.310 60.752 61.300 -0.396 0.000 1.293 221 I CB 1.621 39.180 38.000 -0.736 0.000 1.403 221 I HN -0.111 nan 8.210 nan 0.000 0.484 222 R N 6.330 126.672 120.500 -0.264 0.000 2.115 222 R HA -0.081 4.259 4.340 -0.000 0.000 0.230 222 R C -0.601 175.697 176.300 -0.003 0.000 1.111 222 R CA 1.292 57.316 56.100 -0.127 0.000 0.976 222 R CB 0.305 30.540 30.300 -0.110 0.000 0.870 222 R HN 0.705 nan 8.270 nan 0.000 0.445 223 Y N -4.773 115.454 120.300 -0.122 0.000 2.702 223 Y HA 0.400 4.950 4.550 -0.000 0.000 0.336 223 Y C -1.924 173.895 175.900 -0.134 0.000 1.203 223 Y CA -2.196 55.888 58.100 -0.027 0.000 1.072 223 Y CB 0.334 38.839 38.460 0.074 0.000 1.327 223 Y HN -0.222 nan 8.280 nan 0.000 0.456 224 F N 2.338 122.509 119.950 0.368 0.000 2.347 224 F HA 0.592 5.119 4.527 -0.000 0.000 0.366 224 F C -0.246 175.808 175.800 0.424 0.000 1.107 224 F CA -0.173 58.017 58.000 0.317 0.000 1.058 224 F CB 0.968 40.081 39.000 0.189 0.000 1.236 224 F HN 0.764 nan 8.300 nan 0.000 0.456 225 H N -0.110 119.245 119.070 0.475 0.000 3.038 225 H HA 0.349 4.905 4.556 -0.000 0.000 0.362 225 H C -0.288 175.211 175.328 0.285 0.000 1.167 225 H CA -0.390 55.878 56.048 0.367 0.000 1.197 225 H CB 1.837 31.778 29.762 0.298 0.000 1.840 225 H HN 0.345 nan 8.280 nan 0.000 0.540 226 S N 1.478 117.266 115.700 0.146 0.000 2.582 226 S HA 0.049 4.518 4.470 -0.000 0.000 0.234 226 S C 0.732 175.651 174.600 0.532 0.000 0.961 226 S CA 0.659 58.995 58.200 0.227 0.000 0.953 226 S CB 0.172 63.462 63.200 0.150 0.000 0.800 226 S HN 0.682 nan 8.310 nan 0.000 0.471 227 S N -0.325 115.794 115.700 0.698 0.000 2.462 227 S HA 0.040 4.510 4.470 -0.000 0.000 0.269 227 S C 1.328 176.026 174.600 0.163 0.000 1.005 227 S CA 0.012 58.430 58.200 0.363 0.000 1.260 227 S CB -0.551 62.830 63.200 0.302 0.000 0.990 227 S HN 0.181 nan 8.310 nan 0.000 0.477 228 Q N 2.094 122.024 119.800 0.216 0.000 2.234 228 Q HA -0.137 4.203 4.340 -0.000 0.000 0.206 228 Q C 1.763 177.808 176.000 0.074 0.000 0.980 228 Q CA 2.414 58.143 55.803 -0.123 0.000 0.869 228 Q CB -1.069 27.252 28.738 -0.696 0.000 0.912 228 Q HN 0.935 nan 8.270 nan 0.000 0.436 229 Y N -1.811 118.593 120.300 0.172 0.000 2.497 229 Y HA 0.003 4.553 4.550 -0.000 0.000 0.292 229 Y C 1.513 177.454 175.900 0.068 0.000 1.137 229 Y CA 0.656 58.857 58.100 0.169 0.000 1.285 229 Y CB -0.531 38.013 38.460 0.140 0.000 0.991 229 Y HN 0.114 nan 8.280 nan 0.000 0.556 230 I N 0.991 121.264 120.570 -0.494 0.000 2.113 230 I HA -0.299 3.871 4.170 -0.000 0.000 0.238 230 I C 2.022 178.053 176.117 -0.143 0.000 1.070 230 I CA 1.613 62.683 61.300 -0.384 0.000 1.332 230 I CB -0.517 37.261 38.000 -0.370 0.000 1.044 230 I HN 0.237 nan 8.210 nan 0.000 0.402 231 N N 0.805 119.447 118.700 -0.095 0.000 2.166 231 N HA -0.171 4.569 4.740 -0.000 0.000 0.186 231 N C 1.434 176.936 175.510 -0.014 0.000 1.019 231 N CA 1.324 54.346 53.050 -0.046 0.000 0.856 231 N CB -0.429 38.036 38.487 -0.037 0.000 0.993 231 N HN 0.312 nan 8.380 nan 0.000 0.426 232 D N 0.596 121.009 120.400 0.022 0.000 2.144 232 D HA -0.039 4.601 4.640 -0.000 0.000 0.200 232 D C 2.120 178.445 176.300 0.043 0.000 0.978 232 D CA 0.343 54.380 54.000 0.061 0.000 0.833 232 D CB -0.206 40.688 40.800 0.156 0.000 0.961 232 D HN 0.209 nan 8.370 nan 0.000 0.470 233 L N 0.383 121.630 121.223 0.039 0.000 2.093 233 L HA -0.111 4.229 4.340 -0.000 0.000 0.208 233 L C 2.353 179.206 176.870 -0.027 0.000 1.085 233 L CA 0.964 55.810 54.840 0.011 0.000 0.755 233 L CB -0.234 41.834 42.059 0.014 0.000 0.904 233 L HN -0.009 nan 8.230 nan 0.000 0.435 234 A N 0.199 122.996 122.820 -0.039 0.000 1.930 234 A HA -0.215 4.105 4.320 -0.000 0.000 0.217 234 A C 1.802 179.368 177.584 -0.030 0.000 1.175 234 A CA 2.004 54.012 52.037 -0.047 0.000 0.627 234 A CB -0.676 18.292 19.000 -0.053 0.000 0.815 234 A HN 0.550 nan 8.150 nan 0.000 0.443 235 N N -1.360 117.330 118.700 -0.017 0.000 2.412 235 N HA 0.295 5.035 4.740 -0.000 0.000 0.184 235 N C 0.914 176.421 175.510 -0.005 0.000 1.101 235 N CA 0.521 53.565 53.050 -0.009 0.000 0.881 235 N CB 0.249 38.734 38.487 -0.003 0.000 0.969 235 N HN 0.609 nan 8.380 nan 0.000 0.459 236 G N 0.863 109.660 108.800 -0.005 0.000 2.141 236 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.242 236 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.242 236 G C 0.365 175.269 174.900 0.008 0.000 0.982 236 G CA 0.280 45.379 45.100 -0.002 0.000 0.662 236 G HN 0.263 nan 8.290 nan 0.000 0.527 237 D N -0.063 120.349 120.400 0.019 0.000 2.234 237 D HA 0.136 4.776 4.640 -0.000 0.000 0.205 237 D C 1.667 177.988 176.300 0.036 0.000 0.962 237 D CA 1.416 55.435 54.000 0.031 0.000 0.855 237 D CB 0.242 41.069 40.800 0.045 0.000 0.951 237 D HN 0.878 nan 8.370 nan 0.000 0.500 238 I N -2.195 118.394 120.570 0.032 0.000 2.785 238 I HA 0.339 4.509 4.170 -0.000 0.000 0.302 238 I C 0.894 177.011 176.117 0.001 0.000 1.069 238 I CA -1.010 60.294 61.300 0.007 0.000 1.045 238 I CB 2.315 40.309 38.000 -0.011 0.000 1.236 238 I HN -0.178 nan 8.210 nan 0.000 0.429 239 c N 2.260 120.853 118.600 -0.011 0.000 3.019 239 c HA 0.639 5.209 4.570 -0.000 0.000 0.295 239 c C 0.488 174.590 174.090 0.020 0.000 1.256 239 c CA -0.329 56.002 56.329 0.005 0.000 1.706 239 c CB -0.766 41.746 42.510 0.003 0.000 2.153 239 c HN 0.552 nan 8.230 nan 0.000 0.618 240 V N 0.736 120.643 119.914 -0.010 0.000 3.012 240 V HA 0.863 4.983 4.120 -0.000 0.000 0.307 240 V C -0.462 175.594 176.094 -0.062 0.000 1.166 240 V CA 0.194 62.487 62.300 -0.012 0.000 0.974 240 V CB 1.600 33.403 31.823 -0.034 0.000 1.040 240 V HN 0.698 nan 8.190 nan 0.000 0.428 241 A N 3.225 125.991 122.820 -0.091 0.000 2.589 241 A HA 0.833 5.153 4.320 -0.000 0.000 0.296 241 A C -1.444 175.975 177.584 -0.276 0.000 1.062 241 A CA -0.479 51.440 52.037 -0.197 0.000 0.686 241 A CB 1.356 20.240 19.000 -0.193 0.000 1.282 241 A HN 0.711 nan 8.150 nan 0.000 0.404 242 I N 1.941 122.250 120.570 -0.435 0.000 2.325 242 I HA 0.548 4.718 4.170 -0.000 0.000 0.291 242 I C 0.802 176.592 176.117 -0.544 0.000 1.019 242 I CA 0.295 61.334 61.300 -0.435 0.000 1.302 242 I CB 1.361 38.958 38.000 -0.673 0.000 1.401 242 I HN 0.839 nan 8.210 nan 0.000 0.485 243 G N 6.130 114.731 108.800 -0.333 0.000 2.682 243 G HA2 0.411 4.371 3.960 -0.000 0.000 0.290 243 G HA3 0.411 4.371 3.960 -0.000 0.000 0.290 243 G C -1.851 173.067 174.900 0.029 0.000 1.425 243 G CA -0.533 44.335 45.100 -0.387 0.000 0.807 243 G HN 0.347 nan 8.290 nan 0.000 0.482 244 W N 1.107 122.496 121.300 0.148 0.000 2.311 244 W HA 0.479 5.139 4.660 -0.000 0.000 0.310 244 W C 1.208 177.598 176.519 -0.216 0.000 1.274 244 W CA -0.255 57.166 57.345 0.127 0.000 1.215 244 W CB 0.916 30.474 29.460 0.164 0.000 1.227 244 W HN 0.848 nan 8.180 nan 0.000 0.523 245 A N 3.711 126.307 122.820 -0.374 0.000 1.882 245 A HA -0.268 4.052 4.320 -0.000 0.000 0.220 245 A C 2.233 179.238 177.584 -0.965 0.000 1.253 245 A CA 2.978 54.151 52.037 -1.440 0.000 0.664 245 A CB -1.394 17.035 19.000 -0.952 0.000 0.838 245 A HN 0.766 nan 8.150 nan 0.000 0.460 246 G N -0.942 107.259 108.800 -0.999 0.000 2.442 246 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.219 246 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.219 246 G C 1.133 175.787 174.900 -0.411 0.000 1.141 246 G CA 1.443 45.861 45.100 -1.137 0.000 0.763 246 G HN 0.509 nan 8.290 nan 0.000 0.554 247 D N -0.008 120.297 120.400 -0.158 0.000 2.123 247 D HA -0.086 4.554 4.640 -0.000 0.000 0.196 247 D C 2.745 178.945 176.300 -0.166 0.000 0.992 247 D CA 0.726 54.722 54.000 -0.007 0.000 0.833 247 D CB -0.318 40.575 40.800 0.154 0.000 0.954 247 D HN 0.230 nan 8.370 nan 0.000 0.455 248 V N -0.517 119.232 119.914 -0.275 0.000 2.379 248 V HA -0.182 3.938 4.120 -0.000 0.000 0.245 248 V C 2.034 177.863 176.094 -0.440 0.000 1.044 248 V CA 1.188 63.273 62.300 -0.358 0.000 1.036 248 V CB -0.659 30.892 31.823 -0.453 0.000 0.664 248 V HN 0.319 nan 8.190 nan 0.000 0.453 249 W N 0.126 121.194 121.300 -0.386 0.000 2.363 249 W HA -0.172 4.488 4.660 -0.000 0.000 0.296 249 W C 2.705 178.774 176.519 -0.750 0.000 1.212 249 W CA 0.926 57.965 57.345 -0.510 0.000 1.260 249 W CB -0.253 28.932 29.460 -0.458 0.000 1.131 249 W HN 0.221 nan 8.180 nan 0.000 0.530 250 Q N 0.039 119.637 119.800 -0.336 0.000 2.124 250 Q HA -0.183 4.157 4.340 -0.000 0.000 0.202 250 Q C 2.448 178.300 176.000 -0.247 0.000 0.977 250 Q CA 1.604 57.212 55.803 -0.326 0.000 0.850 250 Q CB -0.579 28.145 28.738 -0.023 0.000 0.901 250 Q HN 0.331 nan 8.270 nan 0.000 0.429 251 A N 0.501 123.199 122.820 -0.204 0.000 1.898 251 A HA -0.200 4.120 4.320 -0.000 0.000 0.216 251 A C 2.193 179.683 177.584 -0.158 0.000 1.181 251 A CA 1.673 53.614 52.037 -0.161 0.000 0.620 251 A CB -0.776 18.131 19.000 -0.154 0.000 0.819 251 A HN 0.321 nan 8.150 nan 0.000 0.442 252 S N 0.007 115.598 115.700 -0.182 0.000 2.359 252 S HA -0.233 4.237 4.470 -0.000 0.000 0.224 252 S C 2.099 176.614 174.600 -0.141 0.000 1.035 252 S CA 1.726 59.847 58.200 -0.132 0.000 1.018 252 S CB -0.634 62.542 63.200 -0.040 0.000 0.876 252 S HN 0.719 nan 8.310 nan 0.000 0.448 253 N N 0.440 118.988 118.700 -0.253 0.000 2.120 253 N HA -0.089 4.651 4.740 -0.000 0.000 0.188 253 N C 1.981 177.426 175.510 -0.109 0.000 1.024 253 N CA 0.964 53.882 53.050 -0.220 0.000 0.852 253 N CB -0.124 38.117 38.487 -0.410 0.000 1.003 253 N HN 0.452 nan 8.380 nan 0.000 0.424 254 R N 0.415 120.853 120.500 -0.104 0.000 2.120 254 R HA -0.056 4.284 4.340 -0.000 0.000 0.234 254 R C 2.252 178.527 176.300 -0.043 0.000 1.123 254 R CA 1.182 57.252 56.100 -0.051 0.000 0.975 254 R CB -0.216 30.057 30.300 -0.045 0.000 0.866 254 R HN 0.235 nan 8.270 nan 0.000 0.446 255 A N 1.473 124.259 122.820 -0.057 0.000 1.897 255 A HA -0.140 4.180 4.320 -0.000 0.000 0.215 255 A C 1.908 179.472 177.584 -0.033 0.000 1.181 255 A CA 1.132 53.142 52.037 -0.044 0.000 0.620 255 A CB -0.166 18.802 19.000 -0.053 0.000 0.821 255 A HN 0.159 nan 8.150 nan 0.000 0.443 256 K N -0.319 120.059 120.400 -0.038 0.000 2.026 256 K HA -0.146 4.174 4.320 -0.000 0.000 0.208 256 K C 1.991 178.582 176.600 -0.015 0.000 1.048 256 K CA 1.586 57.858 56.287 -0.025 0.000 0.929 256 K CB -0.209 32.275 32.500 -0.026 0.000 0.713 256 K HN 0.580 nan 8.250 nan 0.000 0.439 257 E N 0.237 120.429 120.200 -0.014 0.000 2.118 257 E HA -0.183 4.167 4.350 -0.000 0.000 0.195 257 E C 1.818 178.417 176.600 -0.002 0.000 0.992 257 E CA 1.080 57.478 56.400 -0.003 0.000 0.804 257 E CB -0.045 29.657 29.700 0.003 0.000 0.741 257 E HN 0.316 nan 8.360 nan 0.000 0.458 258 A N 0.803 123.618 122.820 -0.007 0.000 2.119 258 A HA -0.083 4.237 4.320 -0.000 0.000 0.216 258 A C 0.599 178.180 177.584 -0.005 0.000 1.152 258 A CA 0.409 52.443 52.037 -0.004 0.000 0.708 258 A CB -0.156 18.839 19.000 -0.007 0.000 0.805 258 A HN 0.168 nan 8.150 nan 0.000 0.460 259 K N -0.525 119.871 120.400 -0.008 0.000 3.077 259 K HA -0.205 4.115 4.320 -0.000 0.000 0.264 259 K C -0.043 176.553 176.600 -0.007 0.000 1.008 259 K CA 0.663 56.946 56.287 -0.007 0.000 0.740 259 K CB -1.660 30.838 32.500 -0.004 0.000 1.273 259 K HN 0.834 nan 8.250 nan 0.000 0.477 260 N N -0.516 118.178 118.700 -0.010 0.000 2.336 260 N HA 0.080 4.820 4.740 -0.000 0.000 0.189 260 N C 1.171 176.675 175.510 -0.010 0.000 1.113 260 N CA 0.692 53.737 53.050 -0.009 0.000 0.858 260 N CB 0.706 39.187 38.487 -0.010 0.000 0.970 260 N HN 0.448 nan 8.380 nan 0.000 0.471 261 G N -0.809 107.984 108.800 -0.012 0.000 2.199 261 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.254 261 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.254 261 G C -0.255 174.636 174.900 -0.016 0.000 0.982 261 G CA 0.293 45.386 45.100 -0.011 0.000 0.632 261 G HN 0.313 nan 8.290 nan 0.000 0.529 262 V N 1.755 121.657 119.914 -0.020 0.000 2.508 262 V HA 0.293 4.413 4.120 -0.000 0.000 0.281 262 V C 0.558 176.629 176.094 -0.039 0.000 1.041 262 V CA -0.320 61.963 62.300 -0.028 0.000 1.016 262 V CB 1.509 33.314 31.823 -0.030 0.000 0.984 262 V HN 0.373 nan 8.190 nan 0.000 0.478 263 N N 4.237 122.910 118.700 -0.045 0.000 2.699 263 N HA 0.319 5.059 4.740 -0.000 0.000 0.232 263 N C -0.950 174.492 175.510 -0.114 0.000 1.027 263 N CA -0.109 52.905 53.050 -0.060 0.000 0.920 263 N CB 1.575 40.038 38.487 -0.041 0.000 1.148 263 N HN 0.425 nan 8.380 nan 0.000 0.509 264 V N 1.325 121.156 119.914 -0.138 0.000 2.472 264 V HA 0.422 4.542 4.120 -0.000 0.000 0.290 264 V C 0.362 176.266 176.094 -0.317 0.000 1.037 264 V CA -0.321 61.838 62.300 -0.235 0.000 0.908 264 V CB 1.636 33.344 31.823 -0.192 0.000 0.985 264 V HN 0.480 nan 8.190 nan 0.000 0.454 265 S N 3.327 118.667 115.700 -0.599 0.000 2.697 265 S HA 0.837 5.306 4.470 -0.000 0.000 0.289 265 S C -1.585 172.541 174.600 -0.791 0.000 1.149 265 S CA -0.461 57.350 58.200 -0.649 0.000 0.850 265 S CB 1.706 64.546 63.200 -0.599 0.000 1.151 265 S HN 0.540 nan 8.310 nan 0.000 0.491 266 F N 1.122 120.556 119.950 -0.860 0.000 2.588 266 F HA 0.759 5.286 4.527 -0.000 0.000 0.314 266 F C -0.612 175.064 175.800 -0.207 0.000 1.069 266 F CA -0.272 57.328 58.000 -0.667 0.000 0.931 266 F CB 2.094 40.365 39.000 -1.214 0.000 1.260 266 F HN 0.488 nan 8.300 nan 0.000 0.465 267 S N 5.147 120.261 115.700 -0.976 0.000 2.547 267 S HA 0.648 5.118 4.470 -0.000 0.000 0.281 267 S C -1.262 172.767 174.600 -0.952 0.000 1.118 267 S CA -0.617 57.190 58.200 -0.655 0.000 0.947 267 S CB 0.923 63.907 63.200 -0.361 0.000 1.053 267 S HN 0.558 nan 8.310 nan 0.000 0.482 268 I N 5.482 125.754 120.570 -0.496 0.000 2.310 268 I HA 0.312 4.482 4.170 -0.000 0.000 0.287 268 I C -2.169 173.762 176.117 -0.310 0.000 1.073 268 I CA -2.215 58.881 61.300 -0.340 0.000 1.216 268 I CB 1.293 39.260 38.000 -0.055 0.000 1.415 268 I HN 0.445 nan 8.210 nan 0.000 0.480 269 P HA -0.047 nan 4.420 nan 0.000 0.266 269 P C 0.562 177.791 177.300 -0.119 0.000 1.193 269 P CA -0.150 62.684 63.100 -0.443 0.000 0.770 269 P CB 0.529 31.625 31.700 -1.007 0.000 0.836 270 K N 1.621 121.989 120.400 -0.053 0.000 2.360 270 K HA -0.165 4.155 4.320 -0.000 0.000 0.201 270 K C 0.670 177.343 176.600 0.122 0.000 1.046 270 K CA 1.549 57.859 56.287 0.037 0.000 0.945 270 K CB -0.256 32.261 32.500 0.027 0.000 0.750 270 K HN 0.294 nan 8.250 nan 0.000 0.464 271 E N 0.850 121.176 120.200 0.209 0.000 2.482 271 E HA 0.112 4.462 4.350 -0.000 0.000 0.196 271 E C 0.457 177.269 176.600 0.353 0.000 1.047 271 E CA 0.615 57.197 56.400 0.302 0.000 0.869 271 E CB 0.573 30.547 29.700 0.458 0.000 0.836 271 E HN 0.565 nan 8.360 nan 0.000 0.520 272 G N -0.621 108.393 108.800 0.356 0.000 2.497 272 G HA2 0.309 4.269 3.960 -0.000 0.000 0.686 272 G HA3 0.309 4.269 3.960 -0.000 0.000 0.686 272 G C -1.038 174.181 174.900 0.533 0.000 1.288 272 G CA -0.713 44.625 45.100 0.397 0.000 0.899 272 G HN 0.495 nan 8.290 nan 0.000 0.608 273 A N 0.240 123.262 122.820 0.335 0.000 2.610 273 A HA 0.876 5.196 4.320 -0.000 0.000 0.291 273 A C -0.269 176.998 177.584 -0.529 0.000 1.086 273 A CA 0.289 52.441 52.037 0.192 0.000 0.677 273 A CB 1.707 20.838 19.000 0.219 0.000 1.278 273 A HN 1.953 nan 8.150 nan 0.000 0.414 274 M N 1.490 120.711 119.600 -0.631 0.000 2.211 274 M HA 0.573 5.053 4.480 -0.000 0.000 0.356 274 M C -0.024 176.170 176.300 -0.177 0.000 1.216 274 M CA -0.173 54.637 55.300 -0.817 0.000 1.134 274 M CB 0.908 33.340 32.600 -0.280 0.000 1.564 274 M HN 1.026 nan 8.290 nan 0.000 0.463 275 A N 5.380 128.115 122.820 -0.141 0.000 2.330 275 A HA 0.756 5.076 4.320 -0.000 0.000 0.327 275 A C -1.162 176.321 177.584 -0.168 0.000 1.155 275 A CA -0.668 51.320 52.037 -0.082 0.000 0.803 275 A CB 0.502 19.480 19.000 -0.036 0.000 1.208 275 A HN 0.829 nan 8.150 nan 0.000 0.477 276 F N -0.533 119.182 119.950 -0.392 0.000 2.579 276 F HA 0.906 5.433 4.527 -0.000 0.000 0.324 276 F C -1.369 174.016 175.800 -0.692 0.000 1.058 276 F CA -2.130 55.608 58.000 -0.437 0.000 0.944 276 F CB 1.185 40.056 39.000 -0.214 0.000 1.245 276 F HN 0.267 nan 8.300 nan 0.000 0.477 277 F N 1.402 121.518 119.950 0.277 0.000 2.577 277 F HA 0.344 4.871 4.527 -0.000 0.000 0.344 277 F C -0.604 175.333 175.800 0.228 0.000 1.145 277 F CA -1.004 57.113 58.000 0.194 0.000 0.996 277 F CB 0.988 40.073 39.000 0.142 0.000 1.248 277 F HN 0.418 nan 8.300 nan 0.000 0.447 278 D N 2.962 123.571 120.400 0.349 0.000 2.302 278 D HA 0.510 5.150 4.640 -0.000 0.000 0.248 278 D C -0.201 176.296 176.300 0.329 0.000 1.094 278 D CA 0.170 54.369 54.000 0.331 0.000 0.897 278 D CB 2.322 43.313 40.800 0.318 0.000 1.200 278 D HN 0.363 nan 8.370 nan 0.000 0.429 279 V N -1.259 118.810 119.914 0.257 0.000 3.078 279 V HA 0.609 4.729 4.120 -0.000 0.000 0.311 279 V C -0.950 175.184 176.094 0.067 0.000 1.138 279 V CA -1.057 61.375 62.300 0.219 0.000 1.007 279 V CB 1.695 33.642 31.823 0.206 0.000 1.045 279 V HN 0.246 nan 8.190 nan 0.000 0.432 280 F N 1.803 121.789 119.950 0.061 0.000 2.404 280 F HA 0.889 5.416 4.527 -0.000 0.000 0.339 280 F C 0.674 176.441 175.800 -0.055 0.000 1.105 280 F CA 0.714 58.708 58.000 -0.009 0.000 1.087 280 F CB 1.780 40.772 39.000 -0.012 0.000 1.143 280 F HN 1.071 nan 8.300 nan 0.000 0.491 281 A N 4.485 127.289 122.820 -0.026 0.000 2.594 281 A HA 0.756 5.076 4.320 -0.000 0.000 0.291 281 A C -1.525 175.977 177.584 -0.136 0.000 1.105 281 A CA -0.817 51.071 52.037 -0.250 0.000 0.694 281 A CB 1.854 20.303 19.000 -0.918 0.000 1.291 281 A HN 0.749 nan 8.150 nan 0.000 0.410 282 M N 1.960 121.519 119.600 -0.069 0.000 2.125 282 M HA 0.436 4.916 4.480 -0.000 0.000 0.321 282 M C -2.742 173.755 176.300 0.329 0.000 0.983 282 M CA -2.102 53.267 55.300 0.115 0.000 0.934 282 M CB 1.789 34.418 32.600 0.048 0.000 1.542 282 M HN 0.302 nan 8.290 nan 0.000 0.424 283 P HA 0.008 nan 4.420 nan 0.000 0.264 283 P C -0.134 177.316 177.300 0.249 0.000 1.183 283 P CA 0.298 63.623 63.100 0.375 0.000 0.763 283 P CB 0.636 32.483 31.700 0.246 0.000 0.807 284 A N 3.722 126.670 122.820 0.213 0.000 2.131 284 A HA -0.172 4.148 4.320 -0.000 0.000 0.220 284 A C 1.304 178.951 177.584 0.104 0.000 1.158 284 A CA 1.844 53.976 52.037 0.159 0.000 0.665 284 A CB -0.839 18.236 19.000 0.125 0.000 0.795 284 A HN 0.633 nan 8.150 nan 0.000 0.460 285 D N -0.746 119.704 120.400 0.082 0.000 2.424 285 D HA 0.401 5.041 4.640 -0.000 0.000 0.220 285 D C 0.392 176.719 176.300 0.045 0.000 1.150 285 D CA 0.285 54.315 54.000 0.049 0.000 0.831 285 D CB -0.613 40.199 40.800 0.019 0.000 0.981 285 D HN 0.290 nan 8.370 nan 0.000 0.500 286 A N 1.293 124.158 122.820 0.075 0.000 2.540 286 A HA 0.165 4.485 4.320 -0.000 0.000 0.239 286 A C 1.451 179.063 177.584 0.047 0.000 1.061 286 A CA -0.224 51.853 52.037 0.067 0.000 0.758 286 A CB 0.596 19.654 19.000 0.097 0.000 0.991 286 A HN 0.163 nan 8.150 nan 0.000 0.502 287 K N 1.854 122.266 120.400 0.020 0.000 2.099 287 K HA 0.010 4.330 4.320 -0.000 0.000 0.203 287 K C -0.282 176.345 176.600 0.045 0.000 1.047 287 K CA 0.635 56.932 56.287 0.017 0.000 0.963 287 K CB -0.237 32.250 32.500 -0.022 0.000 0.759 287 K HN 0.612 nan 8.250 nan 0.000 0.451 288 N N 2.511 121.245 118.700 0.057 0.000 3.298 288 N HA 0.124 4.864 4.740 -0.000 0.000 0.292 288 N C 0.472 176.050 175.510 0.112 0.000 1.271 288 N CA 0.083 53.185 53.050 0.088 0.000 1.184 288 N CB 1.008 39.554 38.487 0.099 0.000 1.452 288 N HN 0.186 nan 8.380 nan 0.000 0.534 289 K N 0.157 120.631 120.400 0.123 0.000 2.063 289 K HA -0.108 4.212 4.320 -0.000 0.000 0.208 289 K C 0.805 177.563 176.600 0.264 0.000 1.048 289 K CA 1.138 57.525 56.287 0.166 0.000 0.928 289 K CB 0.284 32.910 32.500 0.210 0.000 0.713 289 K HN 0.233 nan 8.250 nan 0.000 0.442 290 D N 0.628 121.171 120.400 0.237 0.000 2.097 290 D HA -0.130 4.510 4.640 -0.000 0.000 0.197 290 D C 1.793 178.245 176.300 0.253 0.000 0.984 290 D CA 1.182 55.335 54.000 0.255 0.000 0.826 290 D CB -0.065 40.831 40.800 0.161 0.000 0.973 290 D HN 0.149 nan 8.370 nan 0.000 0.460 291 E N 0.942 121.267 120.200 0.208 0.000 2.153 291 E HA -0.084 4.266 4.350 -0.000 0.000 0.194 291 E C 1.955 178.718 176.600 0.271 0.000 0.988 291 E CA 0.977 57.524 56.400 0.245 0.000 0.811 291 E CB -0.301 29.526 29.700 0.211 0.000 0.746 291 E HN 0.243 nan 8.360 nan 0.000 0.466 292 A N -0.098 122.833 122.820 0.184 0.000 1.873 292 A HA -0.181 4.139 4.320 -0.000 0.000 0.215 292 A C 1.829 179.473 177.584 0.100 0.000 1.186 292 A CA 1.194 53.292 52.037 0.102 0.000 0.616 292 A CB -0.865 18.130 19.000 -0.009 0.000 0.823 292 A HN 0.280 nan 8.150 nan 0.000 0.442 293 Y N 0.539 120.937 120.300 0.163 0.000 2.256 293 Y HA -0.230 4.320 4.550 -0.000 0.000 0.288 293 Y C 2.743 178.743 175.900 0.167 0.000 1.155 293 Y CA 1.813 59.999 58.100 0.143 0.000 1.203 293 Y CB -0.363 38.163 38.460 0.111 0.000 0.980 293 Y HN 0.451 nan 8.280 nan 0.000 0.530 294 Q N -1.646 118.372 119.800 0.364 0.000 2.079 294 Q HA -0.199 4.141 4.340 -0.000 0.000 0.200 294 Q C 2.083 178.333 176.000 0.417 0.000 0.974 294 Q CA 1.550 57.574 55.803 0.369 0.000 0.840 294 Q CB -0.471 28.495 28.738 0.381 0.000 0.898 294 Q HN 0.475 nan 8.270 nan 0.000 0.430 295 F N 1.279 121.331 119.950 0.170 0.000 2.134 295 F HA -0.173 4.354 4.527 -0.000 0.000 0.299 295 F C 1.816 177.557 175.800 -0.097 0.000 1.097 295 F CA 1.132 59.014 58.000 -0.196 0.000 1.264 295 F CB -0.044 38.660 39.000 -0.493 0.000 1.001 295 F HN -0.027 nan 8.300 nan 0.000 0.479 296 L N -0.233 120.995 121.223 0.009 0.000 2.046 296 L HA -0.256 4.084 4.340 -0.000 0.000 0.208 296 L C 2.257 179.110 176.870 -0.029 0.000 1.077 296 L CA 1.243 56.032 54.840 -0.085 0.000 0.747 296 L CB -0.862 41.213 42.059 0.025 0.000 0.896 296 L HN 0.149 nan 8.230 nan 0.000 0.432 297 N N -0.561 118.197 118.700 0.095 0.000 2.188 297 N HA -0.227 4.513 4.740 -0.000 0.000 0.184 297 N C 1.797 177.346 175.510 0.064 0.000 1.018 297 N CA 1.167 54.282 53.050 0.107 0.000 0.858 297 N CB -0.255 38.330 38.487 0.162 0.000 0.989 297 N HN 0.302 nan 8.380 nan 0.000 0.426 298 Y N 1.671 121.923 120.300 -0.080 0.000 2.181 298 Y HA -0.057 4.493 4.550 -0.000 0.000 0.288 298 Y C 2.108 177.870 175.900 -0.230 0.000 1.146 298 Y CA 1.285 59.312 58.100 -0.121 0.000 1.164 298 Y CB -0.380 38.014 38.460 -0.110 0.000 0.982 298 Y HN -0.011 nan 8.280 nan 0.000 0.515 299 L N -0.510 120.505 121.223 -0.345 0.000 2.376 299 L HA -0.148 4.192 4.340 -0.000 0.000 0.219 299 L C 2.078 178.815 176.870 -0.222 0.000 1.133 299 L CA 0.516 55.139 54.840 -0.362 0.000 0.816 299 L CB -0.331 41.492 42.059 -0.392 0.000 0.933 299 L HN 0.280 nan 8.230 nan 0.000 0.449 300 L N -0.335 120.793 121.223 -0.158 0.000 2.478 300 L HA -0.007 4.333 4.340 -0.000 0.000 0.223 300 L C 0.959 177.762 176.870 -0.111 0.000 1.140 300 L CA 0.152 54.929 54.840 -0.106 0.000 0.842 300 L CB -0.135 41.902 42.059 -0.036 0.000 0.953 300 L HN 0.206 nan 8.230 nan 0.000 0.452 301 R N 0.704 121.110 120.500 -0.155 0.000 2.370 301 R HA 0.074 4.414 4.340 -0.000 0.000 0.309 301 R C -1.619 174.590 176.300 -0.152 0.000 1.059 301 R CA -1.521 54.491 56.100 -0.148 0.000 0.981 301 R CB 0.059 30.244 30.300 -0.192 0.000 0.972 301 R HN -0.089 nan 8.270 nan 0.000 0.437 302 P HA -0.258 nan 4.420 nan 0.000 0.216 302 P C 0.787 178.030 177.300 -0.096 0.000 1.154 302 P CA 1.543 64.589 63.100 -0.091 0.000 0.865 302 P CB 0.104 31.763 31.700 -0.068 0.000 0.789 303 D N -1.144 119.193 120.400 -0.106 0.000 2.234 303 D HA -0.069 4.571 4.640 -0.000 0.000 0.205 303 D C 1.737 177.972 176.300 -0.108 0.000 0.962 303 D CA 0.829 54.773 54.000 -0.094 0.000 0.855 303 D CB -0.869 39.876 40.800 -0.092 0.000 0.951 303 D HN 0.062 nan 8.370 nan 0.000 0.500 304 V N 1.780 121.574 119.914 -0.201 0.000 2.270 304 V HA -0.236 3.884 4.120 -0.000 0.000 0.245 304 V C 3.040 179.056 176.094 -0.130 0.000 1.043 304 V CA 1.914 64.059 62.300 -0.258 0.000 1.014 304 V CB -0.614 30.836 31.823 -0.622 0.000 0.645 304 V HN 0.254 nan 8.190 nan 0.000 0.447 305 V N -0.565 119.262 119.914 -0.146 0.000 2.515 305 V HA -0.078 4.042 4.120 -0.000 0.000 0.250 305 V C 2.507 178.550 176.094 -0.086 0.000 1.058 305 V CA 1.676 63.908 62.300 -0.114 0.000 1.064 305 V CB -1.511 30.238 31.823 -0.124 0.000 0.675 305 V HN 0.395 nan 8.190 nan 0.000 0.461 306 A N 0.256 123.042 122.820 -0.058 0.000 1.969 306 A HA -0.231 4.089 4.320 -0.000 0.000 0.218 306 A C 2.165 179.745 177.584 -0.008 0.000 1.169 306 A CA 2.039 54.053 52.037 -0.038 0.000 0.635 306 A CB -0.952 18.026 19.000 -0.038 0.000 0.810 306 A HN 0.787 nan 8.150 nan 0.000 0.445 307 H N -0.021 118.998 119.070 -0.086 0.000 2.357 307 H HA 0.017 4.573 4.556 -0.000 0.000 0.301 307 H C 1.658 176.957 175.328 -0.048 0.000 1.082 307 H CA 1.855 57.865 56.048 -0.063 0.000 1.342 307 H CB -0.257 29.453 29.762 -0.088 0.000 1.389 307 H HN 0.429 nan 8.280 nan 0.000 0.511 308 I N -0.516 119.955 120.570 -0.166 0.000 2.142 308 I HA -0.270 3.900 4.170 -0.000 0.000 0.240 308 I C 2.451 178.480 176.117 -0.145 0.000 1.078 308 I CA 1.421 62.611 61.300 -0.185 0.000 1.343 308 I CB -0.404 37.535 38.000 -0.102 0.000 1.046 308 I HN 0.194 nan 8.210 nan 0.000 0.405 309 S N 0.389 116.005 115.700 -0.139 0.000 2.402 309 S HA -0.233 4.237 4.470 -0.000 0.000 0.233 309 S C 1.586 176.041 174.600 -0.242 0.000 1.030 309 S CA 1.542 59.662 58.200 -0.134 0.000 1.003 309 S CB -0.403 62.751 63.200 -0.077 0.000 0.813 309 S HN 0.430 nan 8.310 nan 0.000 0.477 310 D N 0.050 120.316 120.400 -0.223 0.000 2.178 310 D HA -0.057 4.583 4.640 -0.000 0.000 0.202 310 D C 1.630 177.616 176.300 -0.523 0.000 0.974 310 D CA 1.134 54.937 54.000 -0.328 0.000 0.841 310 D CB -0.161 40.577 40.800 -0.103 0.000 0.953 310 D HN 0.464 nan 8.370 nan 0.000 0.478 311 H N -1.232 117.587 119.070 -0.418 0.000 2.486 311 H HA 0.188 4.744 4.556 -0.000 0.000 0.287 311 H C 1.855 177.162 175.328 -0.035 0.000 1.010 311 H CA 0.291 56.192 56.048 -0.245 0.000 1.324 311 H CB 0.371 30.031 29.762 -0.171 0.000 1.446 311 H HN -0.087 nan 8.280 nan 0.000 0.537 312 V N -0.267 119.706 119.914 0.099 0.000 3.354 312 V HA -0.009 4.111 4.120 -0.000 0.000 0.258 312 V C -0.125 176.244 176.094 0.459 0.000 1.159 312 V CA 0.458 62.965 62.300 0.344 0.000 1.125 312 V CB -0.525 31.487 31.823 0.314 0.000 0.774 312 V HN 0.498 nan 8.190 nan 0.000 0.464 313 F N -2.163 117.815 119.950 0.047 0.000 3.074 313 F HA -0.240 4.287 4.527 -0.000 0.000 0.289 313 F C 0.074 175.733 175.800 -0.236 0.000 0.863 313 F CA 0.403 58.346 58.000 -0.095 0.000 1.121 313 F CB -2.513 36.436 39.000 -0.085 0.000 1.169 313 F HN 0.187 nan 8.300 nan 0.000 0.570 314 Y N -0.357 119.919 120.300 -0.041 0.000 2.446 314 Y HA 0.725 5.275 4.550 -0.000 0.000 0.338 314 Y C 0.493 176.189 175.900 -0.340 0.000 1.055 314 Y CA -1.079 56.907 58.100 -0.190 0.000 1.101 314 Y CB 1.413 39.808 38.460 -0.109 0.000 1.221 314 Y HN 0.119 nan 8.280 nan 0.000 0.460 315 A N 3.939 126.475 122.820 -0.473 0.000 2.401 315 A HA 0.277 4.597 4.320 -0.000 0.000 0.259 315 A C -0.000 177.410 177.584 -0.290 0.000 1.103 315 A CA -0.622 50.969 52.037 -0.743 0.000 0.789 315 A CB -0.194 17.926 19.000 -1.466 0.000 1.035 315 A HN 0.844 nan 8.150 nan 0.000 0.491 316 N N 1.095 119.746 118.700 -0.083 0.000 2.478 316 N HA 0.487 5.227 4.740 -0.000 0.000 0.275 316 N C 0.340 175.903 175.510 0.090 0.000 1.221 316 N CA -0.101 52.909 53.050 -0.068 0.000 0.979 316 N CB 1.788 40.192 38.487 -0.138 0.000 1.202 316 N HN 0.437 nan 8.380 nan 0.000 0.564 317 A N -0.341 122.503 122.820 0.040 0.000 2.307 317 A HA 0.002 4.322 4.320 -0.000 0.000 0.218 317 A C 0.539 178.102 177.584 -0.034 0.000 1.228 317 A CA -0.290 51.763 52.037 0.027 0.000 0.857 317 A CB -0.631 18.361 19.000 -0.014 0.000 0.897 317 A HN 0.716 nan 8.150 nan 0.000 0.495 318 N N 1.018 119.702 118.700 -0.027 0.000 2.415 318 N HA 0.067 4.807 4.740 -0.000 0.000 0.246 318 N C 0.743 176.243 175.510 -0.016 0.000 1.078 318 N CA 0.066 53.084 53.050 -0.054 0.000 0.942 318 N CB 0.873 39.320 38.487 -0.067 0.000 1.140 318 N HN 0.406 nan 8.380 nan 0.000 0.501 319 K N 3.054 123.435 120.400 -0.030 0.000 2.147 319 K HA -0.094 4.226 4.320 -0.000 0.000 0.205 319 K C 1.511 178.098 176.600 -0.021 0.000 1.049 319 K CA 1.296 57.576 56.287 -0.011 0.000 0.936 319 K CB 0.121 32.606 32.500 -0.024 0.000 0.722 319 K HN 0.577 nan 8.250 nan 0.000 0.446 320 A N 0.553 123.351 122.820 -0.036 0.000 1.968 320 A HA 0.027 4.347 4.320 -0.000 0.000 0.217 320 A C 2.165 179.723 177.584 -0.043 0.000 1.169 320 A CA 1.387 53.401 52.037 -0.039 0.000 0.638 320 A CB -0.438 18.536 19.000 -0.042 0.000 0.812 320 A HN 0.413 nan 8.150 nan 0.000 0.446 321 A N -0.940 121.855 122.820 -0.043 0.000 2.066 321 A HA -0.007 4.313 4.320 -0.000 0.000 0.218 321 A C 2.253 179.808 177.584 -0.049 0.000 1.157 321 A CA 2.007 54.016 52.037 -0.047 0.000 0.670 321 A CB -1.077 17.895 19.000 -0.047 0.000 0.804 321 A HN 0.532 nan 8.150 nan 0.000 0.453 322 T N 0.193 114.720 114.554 -0.044 0.000 2.788 322 T HA -0.064 4.286 4.350 -0.000 0.000 0.268 322 T C -0.353 174.266 174.700 -0.134 0.000 1.044 322 T CA 1.701 63.741 62.100 -0.100 0.000 1.139 322 T CB -0.899 67.898 68.868 -0.117 0.000 0.867 322 T HN 0.373 nan 8.240 nan 0.000 0.454 323 P HA 0.094 nan 4.420 nan 0.000 0.222 323 P C 1.036 178.283 177.300 -0.087 0.000 1.147 323 P CA 0.609 63.652 63.100 -0.094 0.000 0.790 323 P CB -0.169 31.490 31.700 -0.069 0.000 0.780 324 L N -1.994 119.182 121.223 -0.078 0.000 2.558 324 L HA 0.034 4.374 4.340 -0.000 0.000 0.225 324 L C 0.705 177.533 176.870 -0.071 0.000 1.128 324 L CA 0.386 55.186 54.840 -0.066 0.000 0.868 324 L CB -0.644 41.382 42.059 -0.055 0.000 1.006 324 L HN -0.239 nan 8.230 nan 0.000 0.454 325 V N 0.095 119.950 119.914 -0.099 0.000 2.583 325 V HA 0.201 4.320 4.120 -0.000 0.000 0.287 325 V C 0.788 176.806 176.094 -0.127 0.000 1.051 325 V CA -0.849 61.385 62.300 -0.111 0.000 1.010 325 V CB 1.106 32.846 31.823 -0.138 0.000 0.988 325 V HN 0.402 nan 8.190 nan 0.000 0.478 326 S N 3.784 119.413 115.700 -0.118 0.000 2.558 326 S HA 0.167 4.637 4.470 -0.000 0.000 0.287 326 S C 1.350 175.869 174.600 -0.134 0.000 1.321 326 S CA 0.016 58.148 58.200 -0.114 0.000 1.048 326 S CB 0.831 63.962 63.200 -0.116 0.000 0.844 326 S HN 1.110 nan 8.310 nan 0.000 0.512 327 A N 1.894 124.646 122.820 -0.114 0.000 1.972 327 A HA -0.136 4.184 4.320 -0.000 0.000 0.219 327 A C 2.168 179.679 177.584 -0.121 0.000 1.169 327 A CA 1.428 53.394 52.037 -0.119 0.000 0.635 327 A CB -0.998 17.947 19.000 -0.091 0.000 0.810 327 A HN 1.046 nan 8.150 nan 0.000 0.446 328 E N -0.333 119.803 120.200 -0.107 0.000 2.110 328 E HA -0.132 4.218 4.350 -0.000 0.000 0.193 328 E C 1.592 178.110 176.600 -0.137 0.000 0.988 328 E CA 1.621 57.959 56.400 -0.103 0.000 0.804 328 E CB -0.482 29.180 29.700 -0.064 0.000 0.745 328 E HN 0.294 nan 8.360 nan 0.000 0.458 329 V N 1.212 121.035 119.914 -0.151 0.000 2.300 329 V HA -0.150 3.970 4.120 -0.000 0.000 0.241 329 V C 2.683 178.711 176.094 -0.110 0.000 1.034 329 V CA 1.767 63.974 62.300 -0.155 0.000 1.021 329 V CB -0.675 31.023 31.823 -0.209 0.000 0.662 329 V HN 0.276 nan 8.190 nan 0.000 0.458 330 R N 0.579 120.959 120.500 -0.200 0.000 2.170 330 R HA -0.195 4.145 4.340 -0.000 0.000 0.242 330 R C 1.663 177.792 176.300 -0.284 0.000 1.145 330 R CA 1.973 57.815 56.100 -0.430 0.000 0.984 330 R CB -0.114 29.924 30.300 -0.437 0.000 0.869 330 R HN 0.587 nan 8.270 nan 0.000 0.455 331 E N 0.026 120.123 120.200 -0.171 0.000 2.465 331 E HA 0.043 4.393 4.350 -0.000 0.000 0.195 331 E C -0.678 175.866 176.600 -0.093 0.000 1.028 331 E CA -0.382 55.948 56.400 -0.117 0.000 0.899 331 E CB 0.278 29.916 29.700 -0.104 0.000 1.032 331 E HN 0.179 nan 8.360 nan 0.000 0.468 332 N N 1.949 120.578 118.700 -0.119 0.000 2.406 332 N HA 0.044 4.784 4.740 -0.000 0.000 0.251 332 N C -1.792 173.674 175.510 -0.073 0.000 1.069 332 N CA -1.986 50.953 53.050 -0.185 0.000 0.947 332 N CB 1.141 39.372 38.487 -0.428 0.000 1.111 332 N HN -0.084 nan 8.380 nan 0.000 0.497 333 P HA -0.003 nan 4.420 nan 0.000 0.228 333 P C 0.841 178.201 177.300 0.100 0.000 1.151 333 P CA 0.669 63.804 63.100 0.058 0.000 0.770 333 P CB 0.128 31.867 31.700 0.064 0.000 0.786 334 G N -1.202 107.677 108.800 0.132 0.000 3.042 334 G HA2 0.126 4.086 3.960 -0.000 0.000 0.212 334 G HA3 0.126 4.086 3.960 -0.000 0.000 0.212 334 G C 1.250 176.275 174.900 0.208 0.000 1.166 334 G CA 0.027 45.343 45.100 0.361 0.000 0.767 334 G HN 0.252 nan 8.290 nan 0.000 0.546 335 I N -2.125 118.400 120.570 -0.076 0.000 3.873 335 I HA 0.273 4.443 4.170 -0.000 0.000 0.284 335 I C -0.287 175.574 176.117 -0.426 0.000 1.186 335 I CA 0.028 61.162 61.300 -0.275 0.000 1.362 335 I CB 0.834 38.666 38.000 -0.280 0.000 1.432 335 I HN -0.077 nan 8.210 nan 0.000 0.454 336 Y N 3.964 124.162 120.300 -0.169 0.000 2.863 336 Y HA 0.354 4.904 4.550 -0.000 0.000 0.348 336 Y C -2.372 173.534 175.900 0.011 0.000 1.028 336 Y CA -2.667 55.396 58.100 -0.062 0.000 1.213 336 Y CB 0.513 38.951 38.460 -0.037 0.000 1.120 336 Y HN -0.044 nan 8.280 nan 0.000 0.598 337 P HA 0.150 nan 4.420 nan 0.000 0.275 337 P C -2.577 174.834 177.300 0.185 0.000 1.228 337 P CA -1.431 61.761 63.100 0.153 0.000 0.786 337 P CB 1.016 32.806 31.700 0.150 0.000 0.927 338 P HA 0.032 nan 4.420 nan 0.000 0.272 338 P C 0.750 178.123 177.300 0.122 0.000 1.240 338 P CA -0.144 63.026 63.100 0.117 0.000 0.791 338 P CB 0.386 32.137 31.700 0.085 0.000 0.978 339 A N 1.608 124.489 122.820 0.101 0.000 1.978 339 A HA -0.208 4.112 4.320 -0.000 0.000 0.220 339 A C 1.722 179.359 177.584 0.089 0.000 1.170 339 A CA 2.000 54.092 52.037 0.092 0.000 0.636 339 A CB -1.258 17.784 19.000 0.069 0.000 0.810 339 A HN 0.720 nan 8.150 nan 0.000 0.448 340 D N -0.502 119.947 120.400 0.081 0.000 2.224 340 D HA -0.062 4.578 4.640 -0.000 0.000 0.205 340 D C 1.653 178.007 176.300 0.089 0.000 0.965 340 D CA 1.326 55.371 54.000 0.076 0.000 0.852 340 D CB -0.356 40.481 40.800 0.062 0.000 0.947 340 D HN 0.296 nan 8.370 nan 0.000 0.494 341 V N 0.910 120.885 119.914 0.102 0.000 2.599 341 V HA -0.049 4.071 4.120 -0.000 0.000 0.245 341 V C 2.587 178.764 176.094 0.140 0.000 1.046 341 V CA 0.748 63.116 62.300 0.112 0.000 1.065 341 V CB -0.383 31.508 31.823 0.112 0.000 0.703 341 V HN 0.085 nan 8.190 nan 0.000 0.464 342 R N 0.426 121.019 120.500 0.156 0.000 2.189 342 R HA -0.046 4.294 4.340 -0.000 0.000 0.223 342 R C 2.311 178.699 176.300 0.147 0.000 1.092 342 R CA 1.208 57.416 56.100 0.180 0.000 0.989 342 R CB -0.407 30.001 30.300 0.181 0.000 0.876 342 R HN 0.521 nan 8.270 nan 0.000 0.457 343 A N 1.507 124.401 122.820 0.124 0.000 1.969 343 A HA -0.134 4.186 4.320 -0.000 0.000 0.218 343 A C 1.537 179.202 177.584 0.135 0.000 1.169 343 A CA 1.129 53.234 52.037 0.114 0.000 0.635 343 A CB -0.050 19.005 19.000 0.093 0.000 0.810 343 A HN 0.186 nan 8.150 nan 0.000 0.445 344 K N -0.375 120.113 120.400 0.146 0.000 2.476 344 K HA 0.325 4.645 4.320 -0.000 0.000 0.196 344 K C -0.484 176.249 176.600 0.222 0.000 1.025 344 K CA -0.110 56.282 56.287 0.175 0.000 1.138 344 K CB -0.042 32.553 32.500 0.157 0.000 0.860 344 K HN 0.404 nan 8.250 nan 0.000 0.515 345 L N 1.012 122.355 121.223 0.199 0.000 2.352 345 L HA 0.520 4.860 4.340 -0.000 0.000 0.269 345 L C -0.232 176.771 176.870 0.220 0.000 1.034 345 L CA -1.330 53.601 54.840 0.153 0.000 0.806 345 L CB 0.709 42.843 42.059 0.125 0.000 1.244 345 L HN -0.037 nan 8.230 nan 0.000 0.447 346 F N -1.179 118.884 119.950 0.189 0.000 2.620 346 F HA 0.864 5.391 4.527 -0.000 0.000 0.320 346 F C -0.259 175.664 175.800 0.205 0.000 1.069 346 F CA -0.832 57.275 58.000 0.178 0.000 0.953 346 F CB 1.495 40.584 39.000 0.149 0.000 1.322 346 F HN 0.425 nan 8.300 nan 0.000 0.479 347 T N -0.394 114.421 114.554 0.434 0.000 2.924 347 T HA 0.662 5.012 4.350 -0.000 0.000 0.291 347 T C -0.642 174.319 174.700 0.435 0.000 1.045 347 T CA -0.931 61.396 62.100 0.378 0.000 1.015 347 T CB 1.612 70.735 68.868 0.426 0.000 1.103 347 T HN 0.836 nan 8.240 nan 0.000 0.496 348 L N 1.452 122.896 121.223 0.368 0.000 2.439 348 L HA 0.437 4.777 4.340 -0.000 0.000 0.269 348 L C 0.641 177.683 176.870 0.286 0.000 1.179 348 L CA -0.416 54.602 54.840 0.296 0.000 0.828 348 L CB 0.698 42.881 42.059 0.207 0.000 1.106 348 L HN 0.633 nan 8.230 nan 0.000 0.467 349 K N 1.191 121.714 120.400 0.204 0.000 2.281 349 K HA 0.492 4.812 4.320 -0.000 0.000 0.242 349 K C -1.114 175.533 176.600 0.079 0.000 0.971 349 K CA -0.914 55.482 56.287 0.183 0.000 0.834 349 K CB 2.503 35.088 32.500 0.142 0.000 1.181 349 K HN 0.191 nan 8.250 nan 0.000 0.435 350 V N 3.078 123.028 119.914 0.061 0.000 2.614 350 V HA 0.038 4.158 4.120 -0.000 0.000 0.291 350 V C 0.091 176.169 176.094 -0.028 0.000 1.049 350 V CA -0.132 62.154 62.300 -0.024 0.000 1.038 350 V CB 1.176 32.989 31.823 -0.015 0.000 0.980 350 V HN 0.593 nan 8.190 nan 0.000 0.481 351 Q N 2.372 122.129 119.800 -0.072 0.000 2.215 351 Q HA 0.326 4.666 4.340 -0.000 0.000 0.256 351 Q C -0.392 175.556 176.000 -0.087 0.000 0.972 351 Q CA -0.703 55.052 55.803 -0.081 0.000 0.889 351 Q CB 1.782 30.440 28.738 -0.134 0.000 1.281 351 Q HN 0.999 nan 8.270 nan 0.000 0.456 352 D N -0.020 120.331 120.400 -0.082 0.000 2.361 352 D HA 0.071 4.711 4.640 -0.000 0.000 0.239 352 D C -1.779 174.464 176.300 -0.094 0.000 1.200 352 D CA -1.109 52.847 54.000 -0.073 0.000 0.915 352 D CB 0.320 41.084 40.800 -0.060 0.000 1.170 352 D HN 0.131 nan 8.370 nan 0.000 0.444 353 P HA -0.209 nan 4.420 nan 0.000 0.217 353 P C 1.113 178.357 177.300 -0.092 0.000 1.148 353 P CA 1.468 64.521 63.100 -0.078 0.000 0.828 353 P CB 0.094 31.760 31.700 -0.057 0.000 0.783 354 K N -0.262 120.081 120.400 -0.095 0.000 1.984 354 K HA -0.092 4.228 4.320 -0.000 0.000 0.209 354 K C 1.979 178.480 176.600 -0.164 0.000 1.046 354 K CA 1.244 57.468 56.287 -0.104 0.000 0.934 354 K CB -0.450 31.999 32.500 -0.084 0.000 0.717 354 K HN -0.081 nan 8.250 nan 0.000 0.438 355 I N 1.876 122.316 120.570 -0.216 0.000 2.335 355 I HA -0.269 3.901 4.170 -0.000 0.000 0.251 355 I C 1.904 177.789 176.117 -0.386 0.000 1.129 355 I CA 1.596 62.662 61.300 -0.390 0.000 1.402 355 I CB -1.117 36.625 38.000 -0.431 0.000 1.069 355 I HN 0.351 nan 8.210 nan 0.000 0.424 356 D N 0.735 120.986 120.400 -0.248 0.000 2.087 356 D HA -0.230 4.410 4.640 -0.000 0.000 0.192 356 D C 2.459 178.661 176.300 -0.162 0.000 0.993 356 D CA 1.409 55.292 54.000 -0.195 0.000 0.828 356 D CB -0.010 40.711 40.800 -0.132 0.000 0.968 356 D HN 0.098 nan 8.370 nan 0.000 0.448 357 R N -0.065 120.360 120.500 -0.126 0.000 2.083 357 R HA -0.152 4.188 4.340 -0.000 0.000 0.237 357 R C 2.183 178.427 176.300 -0.093 0.000 1.137 357 R CA 1.367 57.416 56.100 -0.085 0.000 0.951 357 R CB -0.511 29.748 30.300 -0.069 0.000 0.851 357 R HN 0.131 nan 8.270 nan 0.000 0.434 358 V N 1.454 121.283 119.914 -0.141 0.000 2.255 358 V HA -0.288 3.832 4.120 -0.000 0.000 0.247 358 V C 2.711 178.703 176.094 -0.171 0.000 1.051 358 V CA 2.276 64.491 62.300 -0.141 0.000 1.018 358 V CB -0.710 31.002 31.823 -0.185 0.000 0.641 358 V HN 0.447 nan 8.190 nan 0.000 0.445 359 R N -0.227 120.082 120.500 -0.319 0.000 2.081 359 R HA -0.172 4.168 4.340 -0.000 0.000 0.235 359 R C 2.260 178.501 176.300 -0.099 0.000 1.131 359 R CA 2.231 58.080 56.100 -0.419 0.000 0.960 359 R CB -0.609 29.366 30.300 -0.541 0.000 0.856 359 R HN 0.582 nan 8.270 nan 0.000 0.436 360 T N 0.675 115.213 114.554 -0.027 0.000 2.708 360 T HA -0.150 4.200 4.350 -0.000 0.000 0.266 360 T C 1.858 176.657 174.700 0.165 0.000 1.037 360 T CA 1.550 63.714 62.100 0.106 0.000 1.146 360 T CB -0.279 68.619 68.868 0.050 0.000 0.865 360 T HN 0.345 nan 8.240 nan 0.000 0.435 361 R N 0.955 121.502 120.500 0.079 0.000 2.070 361 R HA -0.048 4.292 4.340 -0.000 0.000 0.233 361 R C 2.669 179.038 176.300 0.116 0.000 1.137 361 R CA 1.489 57.632 56.100 0.073 0.000 0.945 361 R CB -0.529 29.788 30.300 0.028 0.000 0.845 361 R HN 0.382 nan 8.270 nan 0.000 0.430 362 A N 0.522 123.430 122.820 0.146 0.000 1.972 362 A HA -0.218 4.102 4.320 -0.000 0.000 0.219 362 A C 2.020 179.825 177.584 0.368 0.000 1.169 362 A CA 1.239 53.420 52.037 0.240 0.000 0.635 362 A CB -1.124 18.044 19.000 0.281 0.000 0.810 362 A HN 0.754 nan 8.150 nan 0.000 0.446 363 W N 1.102 122.557 121.300 0.258 0.000 2.358 363 W HA -0.162 4.498 4.660 -0.000 0.000 0.303 363 W C 1.674 178.206 176.519 0.021 0.000 1.208 363 W CA 1.948 59.425 57.345 0.221 0.000 1.274 363 W CB -0.331 29.281 29.460 0.252 0.000 1.138 363 W HN 0.395 nan 8.180 nan 0.000 0.515 364 T N 0.983 115.567 114.554 0.050 0.000 2.788 364 T HA -0.205 4.145 4.350 -0.000 0.000 0.268 364 T C 1.705 176.308 174.700 -0.161 0.000 1.044 364 T CA 1.658 63.701 62.100 -0.095 0.000 1.139 364 T CB -0.265 68.606 68.868 0.005 0.000 0.867 364 T HN 0.138 nan 8.240 nan 0.000 0.454 365 K N 0.545 120.896 120.400 -0.081 0.000 1.985 365 K HA -0.056 4.264 4.320 -0.000 0.000 0.210 365 K C 2.394 178.896 176.600 -0.164 0.000 1.047 365 K CA 1.122 57.361 56.287 -0.080 0.000 0.932 365 K CB -0.586 31.909 32.500 -0.008 0.000 0.716 365 K HN 0.108 nan 8.250 nan 0.000 0.439 366 V N 2.128 121.917 119.914 -0.208 0.000 2.282 366 V HA -0.312 3.808 4.120 -0.000 0.000 0.249 366 V C 2.252 178.034 176.094 -0.519 0.000 1.057 366 V CA 1.786 63.895 62.300 -0.318 0.000 1.032 366 V CB -0.422 31.181 31.823 -0.367 0.000 0.645 366 V HN 0.328 nan 8.190 nan 0.000 0.447 367 K N 0.455 120.358 120.400 -0.829 0.000 1.985 367 K HA -0.175 4.145 4.320 -0.000 0.000 0.210 367 K C 2.540 178.887 176.600 -0.422 0.000 1.047 367 K CA 1.827 57.548 56.287 -0.943 0.000 0.932 367 K CB -0.524 31.352 32.500 -1.040 0.000 0.716 367 K HN 0.633 nan 8.250 nan 0.000 0.439 368 S N -0.160 115.362 115.700 -0.297 0.000 2.380 368 S HA -0.121 4.349 4.470 -0.000 0.000 0.229 368 S C 0.990 175.524 174.600 -0.111 0.000 1.043 368 S CA 1.269 59.374 58.200 -0.158 0.000 1.038 368 S CB -0.357 62.772 63.200 -0.119 0.000 0.872 368 S HN 0.496 nan 8.310 nan 0.000 0.456 369 G N 0.000 108.728 108.800 -0.119 0.000 5.446 369 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 369 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 369 G CA 0.000 45.054 45.100 -0.077 0.000 0.502 369 G HN 0.000 nan 8.290 nan 0.000 0.925