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 3cu9_1_A DATA FIRST_RESID 2 DATA SEQUENCE VHFHPFGNVN FYEMDWSLKG DLWAHDPVIA KEGSRWYVFH TGSGIQIKTS DATA SEQUENCE EDGVHWENMG WVFPSLPDWY KQYVPEKDED HLWAPDICFY NGIYYLYYSV DATA SEQUENCE STFGKNTSVI GLATNQTLDP RDPDYEWKDM GPVIHSTASD NYNAIDPNVV DATA SEQUENCE FDQEGQPWLS FGSFWSGIQL IQLDTETMKP AAQAELLTIA SRGEEPNAIE DATA SEQUENCE APFIVCRNGY YYLFVSFDFC CRGIESTYKI AVGRSKDITG PYVDKNGVSM DATA SEQUENCE MQGGGTILDE GNDRWIGPGH CAVYFSGVSA ILVNHAYDAL KNGEPTLQIR DATA SEQUENCE PLYWDDEGWP YLSV 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 2 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 175.981 176.094 -0.189 0.000 1.182 2 V CA 0.000 62.215 62.300 -0.142 0.000 1.235 2 V CB 0.000 31.706 31.823 -0.194 0.000 1.184 3 H N 2.690 121.709 119.070 -0.084 0.000 2.422 3 H HA -0.152 4.416 4.556 0.020 0.000 0.298 3 H C 1.457 176.832 175.328 0.079 0.000 1.098 3 H CA 2.648 58.712 56.048 0.027 0.000 1.315 3 H CB -0.306 29.488 29.762 0.054 0.000 1.382 3 H HN 0.694 nan 8.280 nan 0.000 0.523 4 F N -0.873 118.833 119.950 -0.407 0.000 2.776 4 F HA 0.327 4.866 4.527 0.021 0.000 0.300 4 F C 0.103 175.983 175.800 0.134 0.000 1.116 4 F CA -0.483 57.393 58.000 -0.206 0.000 1.375 4 F CB -0.362 38.301 39.000 -0.561 0.000 1.109 4 F HN 0.187 nan 8.300 nan 0.000 0.585 5 H N 2.591 121.575 119.070 -0.143 0.000 2.379 5 H HA 0.294 4.862 4.556 0.020 0.000 0.229 5 H C -2.655 172.746 175.328 0.120 0.000 1.423 5 H CA -2.422 53.715 56.048 0.149 0.000 1.375 5 H CB 0.484 30.498 29.762 0.420 0.000 1.592 5 H HN -0.022 nan 8.280 nan 0.000 0.507 6 P HA 0.047 nan 4.420 nan 0.000 0.280 6 P C -0.421 176.697 177.300 -0.304 0.000 1.244 6 P CA -0.169 62.938 63.100 0.011 0.000 0.784 6 P CB 1.107 32.826 31.700 0.032 0.000 0.913 7 F N 1.508 121.462 119.950 0.006 0.000 2.814 7 F HA 0.324 4.862 4.527 0.020 0.000 0.326 7 F C 1.657 177.375 175.800 -0.137 0.000 1.159 7 F CA 0.425 58.370 58.000 -0.091 0.000 1.234 7 F CB 0.248 39.250 39.000 0.003 0.000 1.016 7 F HN 0.563 nan 8.300 nan 0.000 0.510 8 G N 1.631 110.428 108.800 -0.004 0.000 2.582 8 G HA2 -0.418 3.554 3.960 0.020 0.000 0.288 8 G HA3 -0.418 3.554 3.960 0.020 0.000 0.288 8 G C 0.701 175.594 174.900 -0.011 0.000 1.247 8 G CA 0.758 45.848 45.100 -0.016 0.000 0.972 8 G HN 0.415 nan 8.290 nan 0.000 0.557 9 N N -0.927 117.764 118.700 -0.016 0.000 2.282 9 N HA 0.341 5.093 4.740 0.020 0.000 0.185 9 N C 0.989 176.477 175.510 -0.038 0.000 1.099 9 N CA 0.457 53.494 53.050 -0.023 0.000 0.878 9 N CB 0.879 39.363 38.487 -0.005 0.000 0.993 9 N HN 0.597 nan 8.380 nan 0.000 0.481 10 V N 1.199 121.102 119.914 -0.019 0.000 3.032 10 V HA -0.050 4.082 4.120 0.020 0.000 0.307 10 V C -0.000 176.034 176.094 -0.101 0.000 1.097 10 V CA 0.366 62.680 62.300 0.022 0.000 1.191 10 V CB 0.731 32.664 31.823 0.184 0.000 0.964 10 V HN 0.344 nan 8.190 nan 0.000 0.494 11 N N 3.959 122.654 118.700 -0.009 0.000 2.518 11 N HA 0.342 5.094 4.740 0.020 0.000 0.254 11 N C 0.028 175.643 175.510 0.174 0.000 0.979 11 N CA -0.665 52.371 53.050 -0.023 0.000 0.930 11 N CB 0.638 39.147 38.487 0.037 0.000 1.152 11 N HN 0.572 nan 8.380 nan 0.000 0.505 12 F N 1.946 121.982 119.950 0.144 0.000 2.293 12 F HA -0.037 4.502 4.527 0.020 0.000 0.300 12 F C 1.200 177.279 175.800 0.466 0.000 1.086 12 F CA 0.429 58.644 58.000 0.358 0.000 1.375 12 F CB -0.365 38.767 39.000 0.219 0.000 1.045 12 F HN 0.646 nan 8.300 nan 0.000 0.516 13 Y N 0.177 120.712 120.300 0.392 0.000 2.516 13 Y HA -0.028 4.534 4.550 0.020 0.000 0.291 13 Y C 1.981 178.033 175.900 0.254 0.000 1.131 13 Y CA 0.118 58.409 58.100 0.317 0.000 1.281 13 Y CB -1.049 37.587 38.460 0.294 0.000 1.013 13 Y HN 0.253 nan 8.280 nan 0.000 0.554 14 E N -0.732 119.673 120.200 0.342 0.000 2.385 14 E HA 0.044 4.406 4.350 0.020 0.000 0.194 14 E C 0.353 177.011 176.600 0.097 0.000 1.013 14 E CA 0.041 56.556 56.400 0.192 0.000 0.866 14 E CB 0.177 29.958 29.700 0.134 0.000 0.832 14 E HN 0.301 nan 8.360 nan 0.000 0.500 15 M N 1.007 120.636 119.600 0.048 0.000 2.288 15 M HA 0.077 4.569 4.480 0.020 0.000 0.334 15 M C -0.086 176.017 176.300 -0.328 0.000 1.150 15 M CA -0.408 54.732 55.300 -0.267 0.000 1.118 15 M CB 0.838 33.001 32.600 -0.729 0.000 1.501 15 M HN -0.240 nan 8.290 nan 0.000 0.462 16 D N 1.512 121.695 120.400 -0.362 0.000 2.453 16 D HA 0.107 4.759 4.640 0.020 0.000 0.223 16 D C -0.825 175.302 176.300 -0.288 0.000 1.183 16 D CA -0.010 53.855 54.000 -0.224 0.000 0.933 16 D CB 0.119 40.835 40.800 -0.140 0.000 1.038 16 D HN 0.418 nan 8.370 nan 0.000 0.513 17 W N 2.693 123.963 121.300 -0.050 0.000 3.066 17 W HA 0.159 4.831 4.660 0.021 0.000 0.442 17 W C 0.542 177.009 176.519 -0.087 0.000 0.820 17 W CA -0.572 56.720 57.345 -0.088 0.000 2.047 17 W CB 0.120 29.521 29.460 -0.099 0.000 0.980 17 W HN 0.199 nan 8.180 nan 0.000 0.825 18 S N 2.028 117.762 115.700 0.056 0.000 3.072 18 S HA 0.234 4.716 4.470 0.020 0.000 0.306 18 S C 0.472 175.057 174.600 -0.026 0.000 1.207 18 S CA -0.432 57.782 58.200 0.023 0.000 1.008 18 S CB -0.322 62.871 63.200 -0.011 0.000 1.390 18 S HN 0.088 nan 8.310 nan 0.000 0.523 19 L N 3.149 124.389 121.223 0.030 0.000 2.467 19 L HA 0.381 4.733 4.340 0.020 0.000 0.270 19 L C 0.578 177.444 176.870 -0.006 0.000 1.205 19 L CA -0.152 54.705 54.840 0.029 0.000 0.828 19 L CB 0.256 42.380 42.059 0.108 0.000 1.101 19 L HN 0.295 nan 8.230 nan 0.000 0.479 20 K N 0.752 121.134 120.400 -0.030 0.000 2.482 20 K HA 0.738 5.070 4.320 0.020 0.000 0.257 20 K C 0.018 176.689 176.600 0.118 0.000 0.969 20 K CA 0.046 56.337 56.287 0.007 0.000 0.842 20 K CB 1.959 34.412 32.500 -0.078 0.000 1.359 20 K HN 0.803 nan 8.250 nan 0.000 0.441 21 G N 1.324 110.204 108.800 0.134 0.000 2.516 21 G HA2 -0.197 3.775 3.960 0.020 0.000 0.220 21 G HA3 -0.197 3.775 3.960 0.020 0.000 0.220 21 G C -1.435 173.562 174.900 0.163 0.000 1.165 21 G CA -0.513 44.682 45.100 0.158 0.000 1.013 21 G HN 0.487 nan 8.290 nan 0.000 0.590 22 D N 1.946 122.463 120.400 0.195 0.000 2.453 22 D HA 0.471 5.123 4.640 0.020 0.000 0.223 22 D C 1.222 177.629 176.300 0.179 0.000 1.183 22 D CA 0.020 54.131 54.000 0.185 0.000 0.933 22 D CB 0.569 41.481 40.800 0.187 0.000 1.038 22 D HN 0.387 nan 8.370 nan 0.000 0.513 23 L N 0.667 121.975 121.223 0.141 0.000 2.728 23 L HA 0.253 4.605 4.340 0.020 0.000 0.238 23 L C 0.714 177.598 176.870 0.024 0.000 1.143 23 L CA -0.598 54.268 54.840 0.044 0.000 0.937 23 L CB 0.213 42.294 42.059 0.037 0.000 1.225 23 L HN 0.326 nan 8.230 nan 0.000 0.507 24 W N 2.429 123.691 121.300 -0.064 0.000 2.322 24 W HA 0.356 5.027 4.660 0.019 0.000 0.328 24 W C 0.184 176.526 176.519 -0.296 0.000 1.395 24 W CA 0.298 57.577 57.345 -0.111 0.000 1.267 24 W CB 0.430 29.866 29.460 -0.039 0.000 1.259 24 W HN 0.055 nan 8.180 nan 0.000 0.560 25 A N 5.431 127.862 122.820 -0.648 0.000 2.594 25 A HA 0.439 4.771 4.320 0.020 0.000 0.296 25 A C -1.958 175.091 177.584 -0.892 0.000 1.061 25 A CA -0.669 50.869 52.037 -0.831 0.000 0.689 25 A CB 1.606 20.236 19.000 -0.616 0.000 1.280 25 A HN 0.701 nan 8.150 nan 0.000 0.406 26 H N 1.459 120.107 119.070 -0.704 0.000 2.934 26 H HA 0.349 4.917 4.556 0.019 0.000 0.340 26 H C -1.145 174.109 175.328 -0.123 0.000 1.008 26 H CA 0.220 55.894 56.048 -0.624 0.000 1.317 26 H CB 1.325 30.724 29.762 -0.605 0.000 1.670 26 H HN 0.882 nan 8.280 nan 0.000 0.516 27 D N 2.863 123.254 120.400 -0.016 0.000 2.737 27 D HA -0.111 4.541 4.640 0.020 0.000 0.243 27 D C -2.560 173.765 176.300 0.041 0.000 1.109 27 D CA 0.082 53.971 54.000 -0.185 0.000 0.702 27 D CB -0.849 39.664 40.800 -0.478 0.000 1.068 27 D HN 0.413 nan 8.370 nan 0.000 0.432 28 P HA 0.354 nan 4.420 nan 0.000 0.276 28 P C 0.126 177.570 177.300 0.240 0.000 1.244 28 P CA -0.400 62.796 63.100 0.160 0.000 0.801 28 P CB 1.752 33.448 31.700 -0.007 0.000 1.006 29 V N -0.966 119.148 119.914 0.333 0.000 3.160 29 V HA 0.703 4.835 4.120 0.020 0.000 0.310 29 V C -0.534 175.810 176.094 0.417 0.000 1.181 29 V CA -1.101 61.465 62.300 0.443 0.000 1.047 29 V CB 2.134 34.300 31.823 0.571 0.000 1.068 29 V HN 0.360 nan 8.190 nan 0.000 0.441 30 I N 1.126 121.928 120.570 0.386 0.000 2.647 30 I HA 0.882 5.064 4.170 0.020 0.000 0.295 30 I C -0.071 176.163 176.117 0.195 0.000 1.078 30 I CA -0.766 60.704 61.300 0.283 0.000 1.048 30 I CB 2.104 40.241 38.000 0.229 0.000 1.239 30 I HN 1.083 nan 8.210 nan 0.000 0.421 31 A N 5.125 128.165 122.820 0.368 0.000 2.515 31 A HA 0.807 5.139 4.320 0.020 0.000 0.296 31 A C -1.262 176.379 177.584 0.095 0.000 1.094 31 A CA -0.696 51.442 52.037 0.168 0.000 0.718 31 A CB 2.306 21.504 19.000 0.330 0.000 1.307 31 A HN 0.692 nan 8.150 nan 0.000 0.408 32 K N 0.831 121.027 120.400 -0.340 0.000 2.397 32 K HA 0.515 4.847 4.320 0.020 0.000 0.253 32 K C -1.319 175.117 176.600 -0.272 0.000 0.932 32 K CA -0.194 55.855 56.287 -0.396 0.000 0.795 32 K CB 1.548 33.488 32.500 -0.933 0.000 1.159 32 K HN 0.770 nan 8.250 nan 0.000 0.424 33 E N 3.593 123.737 120.200 -0.093 0.000 2.244 33 E HA 0.365 4.727 4.350 0.020 0.000 0.260 33 E C 0.148 176.715 176.600 -0.055 0.000 0.884 33 E CA -0.145 56.200 56.400 -0.091 0.000 0.777 33 E CB 1.160 30.825 29.700 -0.058 0.000 1.197 33 E HN 0.875 nan 8.360 nan 0.000 0.416 34 G N 3.270 112.017 108.800 -0.088 0.000 2.611 34 G HA2 -0.413 3.559 3.960 0.020 0.000 0.301 34 G HA3 -0.413 3.559 3.960 0.020 0.000 0.301 34 G C 0.828 175.684 174.900 -0.074 0.000 1.233 34 G CA 0.601 45.666 45.100 -0.057 0.000 0.993 34 G HN 0.975 nan 8.290 nan 0.000 0.553 35 S N 0.310 115.994 115.700 -0.027 0.000 2.603 35 S HA 0.300 4.782 4.470 0.020 0.000 0.220 35 S C 0.995 175.615 174.600 0.033 0.000 0.967 35 S CA 0.970 59.172 58.200 0.003 0.000 0.920 35 S CB 0.119 63.331 63.200 0.020 0.000 0.773 35 S HN 0.727 nan 8.310 nan 0.000 0.529 36 R N 0.342 120.838 120.500 -0.007 0.000 2.460 36 R HA 0.504 4.856 4.340 0.020 0.000 0.303 36 R C -1.588 174.670 176.300 -0.069 0.000 0.968 36 R CA -0.636 55.446 56.100 -0.029 0.000 0.889 36 R CB 0.873 31.120 30.300 -0.087 0.000 1.123 36 R HN 0.304 nan 8.270 nan 0.000 0.455 37 W N 1.763 122.868 121.300 -0.325 0.000 2.570 37 W HA 0.433 5.105 4.660 0.019 0.000 0.337 37 W C -0.598 175.729 176.519 -0.319 0.000 1.067 37 W CA -0.416 56.857 57.345 -0.121 0.000 1.229 37 W CB 0.640 30.102 29.460 0.004 0.000 1.355 37 W HN 0.406 nan 8.180 nan 0.000 0.555 38 Y N 0.469 121.088 120.300 0.531 0.000 2.457 38 Y HA 0.585 5.147 4.550 0.020 0.000 0.343 38 Y C -0.366 175.689 175.900 0.259 0.000 0.994 38 Y CA -1.410 56.882 58.100 0.320 0.000 1.031 38 Y CB 1.680 40.176 38.460 0.061 0.000 1.246 38 Y HN -0.011 nan 8.280 nan 0.000 0.449 39 V N 4.111 124.109 119.914 0.141 0.000 2.435 39 V HA 0.438 4.570 4.120 0.020 0.000 0.290 39 V C -0.833 175.125 176.094 -0.228 0.000 1.030 39 V CA -0.903 61.370 62.300 -0.046 0.000 0.881 39 V CB 1.070 32.716 31.823 -0.295 0.000 0.983 39 V HN 0.522 nan 8.190 nan 0.000 0.445 40 F N 4.606 124.691 119.950 0.224 0.000 2.480 40 F HA 0.699 5.238 4.527 0.020 0.000 0.329 40 F C 0.428 176.353 175.800 0.208 0.000 1.091 40 F CA -0.386 57.712 58.000 0.162 0.000 0.972 40 F CB 1.445 40.537 39.000 0.153 0.000 1.150 40 F HN 0.694 nan 8.300 nan 0.000 0.467 41 H N -1.441 117.792 119.070 0.271 0.000 2.960 41 H HA 0.377 4.945 4.556 0.020 0.000 0.323 41 H C -1.295 174.172 175.328 0.231 0.000 1.326 41 H CA -1.097 55.082 56.048 0.219 0.000 1.124 41 H CB 0.803 30.653 29.762 0.147 0.000 1.853 41 H HN 0.401 nan 8.280 nan 0.000 0.536 42 T N 0.686 115.499 114.554 0.432 0.000 2.928 42 T HA 0.478 4.840 4.350 0.020 0.000 0.305 42 T C 0.587 175.476 174.700 0.314 0.000 1.035 42 T CA 1.317 63.641 62.100 0.375 0.000 1.145 42 T CB 0.337 69.425 68.868 0.367 0.000 0.963 42 T HN 0.877 nan 8.240 nan 0.000 0.545 43 G N 1.568 110.416 108.800 0.080 0.000 2.343 43 G HA2 0.280 4.252 3.960 0.020 0.000 0.289 43 G HA3 0.280 4.252 3.960 0.020 0.000 0.289 43 G C -0.834 173.789 174.900 -0.463 0.000 1.295 43 G CA -1.061 43.839 45.100 -0.334 0.000 0.869 43 G HN 0.592 nan 8.290 nan 0.000 0.522 44 S N 0.222 115.493 115.700 -0.714 0.000 2.546 44 S HA 0.392 4.874 4.470 0.020 0.000 0.290 44 S C 1.572 175.987 174.600 -0.308 0.000 1.262 44 S CA 1.747 59.673 58.200 -0.457 0.000 1.083 44 S CB 0.512 63.397 63.200 -0.525 0.000 0.859 44 S HN 2.477 nan 8.310 nan 0.000 0.495 45 G N 3.554 112.272 108.800 -0.136 0.000 2.212 45 G HA2 -0.312 3.660 3.960 0.020 0.000 0.267 45 G HA3 -0.312 3.660 3.960 0.020 0.000 0.267 45 G C 0.275 175.234 174.900 0.097 0.000 1.002 45 G CA 0.103 45.224 45.100 0.036 0.000 0.729 45 G HN 1.058 nan 8.290 nan 0.000 0.517 46 I N -1.948 118.634 120.570 0.019 0.000 8.311 46 I HA -0.190 3.992 4.170 0.020 0.000 0.126 46 I C 0.251 176.383 176.117 0.024 0.000 1.853 46 I CA 0.274 61.585 61.300 0.018 0.000 2.041 46 I CB -0.574 37.417 38.000 -0.014 0.000 3.804 46 I HN 0.271 nan 8.210 nan 0.000 0.170 47 Q N 6.226 125.953 119.800 -0.122 0.000 2.299 47 Q HA 0.685 5.037 4.340 0.020 0.000 0.246 47 Q C -0.172 175.718 176.000 -0.184 0.000 0.935 47 Q CA -0.265 55.429 55.803 -0.182 0.000 0.887 47 Q CB 2.075 30.505 28.738 -0.513 0.000 1.223 47 Q HN 0.519 nan 8.270 nan 0.000 0.439 48 I N 1.234 121.772 120.570 -0.054 0.000 2.545 48 I HA 0.428 4.610 4.170 0.020 0.000 0.292 48 I C -0.227 175.901 176.117 0.019 0.000 1.040 48 I CA -0.733 60.501 61.300 -0.110 0.000 1.068 48 I CB 1.895 39.854 38.000 -0.069 0.000 1.251 48 I HN 0.239 nan 8.210 nan 0.000 0.424 49 K N 2.598 123.025 120.400 0.046 0.000 2.395 49 K HA 0.751 5.083 4.320 0.020 0.000 0.247 49 K C -0.856 175.915 176.600 0.286 0.000 0.973 49 K CA -0.832 55.578 56.287 0.205 0.000 0.828 49 K CB 2.651 35.316 32.500 0.274 0.000 1.272 49 K HN 0.533 nan 8.250 nan 0.000 0.439 50 T N -0.456 114.260 114.554 0.271 0.000 2.906 50 T HA 0.542 4.904 4.350 0.020 0.000 0.295 50 T C -1.591 173.032 174.700 -0.128 0.000 1.075 50 T CA -0.505 61.611 62.100 0.026 0.000 1.005 50 T CB 1.615 70.367 68.868 -0.193 0.000 1.136 50 T HN 0.481 nan 8.240 nan 0.000 0.498 51 S N 1.028 116.446 115.700 -0.471 0.000 2.537 51 S HA 0.397 4.879 4.470 0.020 0.000 0.270 51 S C 0.261 174.622 174.600 -0.399 0.000 1.142 51 S CA -0.580 57.188 58.200 -0.720 0.000 0.870 51 S CB 1.723 63.837 63.200 -1.809 0.000 1.112 51 S HN 0.722 nan 8.310 nan 0.000 0.466 52 E N 1.752 121.768 120.200 -0.307 0.000 2.285 52 E HA -0.020 4.342 4.350 0.020 0.000 0.194 52 E C 0.393 176.944 176.600 -0.082 0.000 0.997 52 E CA 1.042 57.369 56.400 -0.121 0.000 0.845 52 E CB 0.103 29.732 29.700 -0.119 0.000 0.782 52 E HN 0.815 nan 8.360 nan 0.000 0.491 53 D N -2.136 118.008 120.400 -0.427 0.000 2.514 53 D HA 0.128 4.780 4.640 0.020 0.000 0.225 53 D C 1.318 176.870 176.300 -1.247 0.000 1.159 53 D CA 0.676 54.389 54.000 -0.479 0.000 0.823 53 D CB 0.401 41.032 40.800 -0.281 0.000 1.097 53 D HN 0.110 nan 8.370 nan 0.000 0.519 54 G N -0.093 107.585 108.800 -1.870 0.000 2.195 54 G HA2 -0.301 3.671 3.960 0.020 0.000 0.246 54 G HA3 -0.301 3.671 3.960 0.020 0.000 0.246 54 G C 0.872 175.376 174.900 -0.659 0.000 0.984 54 G CA 0.449 44.493 45.100 -1.760 0.000 0.633 54 G HN 0.370 nan 8.290 nan 0.000 0.525 55 V N -0.461 119.002 119.914 -0.752 0.000 2.996 55 V HA 0.289 4.421 4.120 0.020 0.000 0.235 55 V C 0.854 176.660 176.094 -0.479 0.000 1.205 55 V CA 1.049 63.098 62.300 -0.419 0.000 1.225 55 V CB 0.142 31.675 31.823 -0.484 0.000 0.995 55 V HN 0.403 nan 8.190 nan 0.000 0.484 56 H N -0.801 117.979 119.070 -0.484 0.000 2.640 56 H HA 0.383 4.951 4.556 0.020 0.000 0.297 56 H C -1.186 173.860 175.328 -0.471 0.000 1.073 56 H CA -0.321 55.543 56.048 -0.308 0.000 1.305 56 H CB 0.223 29.842 29.762 -0.238 0.000 1.404 56 H HN 0.322 nan 8.280 nan 0.000 0.459 57 W N 1.855 123.169 121.300 0.022 0.000 2.551 57 W HA 0.403 5.076 4.660 0.021 0.000 0.330 57 W C -0.002 176.535 176.519 0.030 0.000 1.063 57 W CA -0.682 56.668 57.345 0.008 0.000 1.222 57 W CB 1.398 30.860 29.460 0.004 0.000 1.349 57 W HN 0.520 nan 8.180 nan 0.000 0.536 58 E N 2.031 122.387 120.200 0.259 0.000 2.272 58 E HA 0.268 4.630 4.350 0.020 0.000 0.269 58 E C -0.649 176.061 176.600 0.184 0.000 0.877 58 E CA -0.804 55.696 56.400 0.168 0.000 0.755 58 E CB 0.876 30.618 29.700 0.070 0.000 1.192 58 E HN 0.289 nan 8.360 nan 0.000 0.422 59 N N 3.672 122.468 118.700 0.160 0.000 2.458 59 N HA 0.069 4.821 4.740 0.020 0.000 0.258 59 N C 0.027 175.600 175.510 0.104 0.000 1.219 59 N CA 0.554 53.696 53.050 0.153 0.000 0.902 59 N CB 0.743 39.318 38.487 0.148 0.000 1.076 59 N HN 0.645 nan 8.380 nan 0.000 0.455 60 M N 0.485 120.140 119.600 0.092 0.000 2.268 60 M HA 0.220 4.712 4.480 0.020 0.000 0.355 60 M C 0.310 176.579 176.300 -0.052 0.000 0.938 60 M CA -0.049 55.269 55.300 0.030 0.000 1.025 60 M CB 0.315 32.945 32.600 0.051 0.000 1.773 60 M HN 0.737 nan 8.290 nan 0.000 0.613 61 G N 0.981 109.739 108.800 -0.071 0.000 2.270 61 G HA2 0.011 3.983 3.960 0.020 0.000 0.268 61 G HA3 0.011 3.983 3.960 0.020 0.000 0.268 61 G C -2.343 172.564 174.900 0.011 0.000 1.312 61 G CA -0.451 44.434 45.100 -0.358 0.000 1.050 61 G HN 0.495 nan 8.290 nan 0.000 0.474 62 W N -2.173 119.143 121.300 0.027 0.000 3.074 62 W HA 0.717 5.390 4.660 0.021 0.000 0.332 62 W C 0.374 176.863 176.519 -0.050 0.000 1.253 62 W CA -0.418 56.911 57.345 -0.026 0.000 1.180 62 W CB 0.667 30.103 29.460 -0.039 0.000 1.445 62 W HN 0.530 nan 8.180 nan 0.000 0.573 63 V N 0.528 120.474 119.914 0.054 0.000 2.446 63 V HA 0.019 4.151 4.120 0.020 0.000 0.244 63 V C -0.092 175.797 176.094 -0.343 0.000 1.039 63 V CA 1.010 63.070 62.300 -0.399 0.000 1.045 63 V CB -0.602 30.685 31.823 -0.893 0.000 0.681 63 V HN 0.369 nan 8.190 nan 0.000 0.459 64 F N 0.369 120.392 119.950 0.122 0.000 2.359 64 F HA 0.434 4.975 4.527 0.022 0.000 0.369 64 F C -1.731 174.214 175.800 0.241 0.000 1.084 64 F CA -2.387 55.684 58.000 0.118 0.000 1.096 64 F CB 1.030 40.017 39.000 -0.020 0.000 1.335 64 F HN 0.026 nan 8.300 nan 0.000 0.457 65 P HA -0.068 nan 4.420 nan 0.000 0.220 65 P C -0.122 177.315 177.300 0.229 0.000 1.148 65 P CA 0.991 64.378 63.100 0.479 0.000 0.803 65 P CB 0.273 32.210 31.700 0.395 0.000 0.782 66 S N -1.309 114.504 115.700 0.190 0.000 2.571 66 S HA 0.466 4.948 4.470 0.020 0.000 0.284 66 S C -0.614 173.979 174.600 -0.012 0.000 1.128 66 S CA -0.975 57.265 58.200 0.067 0.000 0.970 66 S CB 0.882 64.112 63.200 0.050 0.000 1.039 66 S HN -0.148 nan 8.310 nan 0.000 0.485 67 L N 2.676 123.816 121.223 -0.137 0.000 2.380 67 L HA 0.391 4.743 4.340 0.020 0.000 0.273 67 L C -2.096 174.395 176.870 -0.632 0.000 1.138 67 L CA -1.915 52.678 54.840 -0.413 0.000 0.832 67 L CB 0.144 42.027 42.059 -0.293 0.000 1.124 67 L HN 0.467 nan 8.230 nan 0.000 0.454 68 P HA -0.048 nan 4.420 nan 0.000 0.263 68 P C -0.014 176.770 177.300 -0.859 0.000 1.175 68 P CA 0.039 62.586 63.100 -0.921 0.000 0.761 68 P CB 0.515 31.449 31.700 -1.276 0.000 0.794 69 D N 1.986 122.160 120.400 -0.377 0.000 2.182 69 D HA -0.147 4.505 4.640 0.020 0.000 0.201 69 D C 1.704 177.928 176.300 -0.127 0.000 0.986 69 D CA 1.040 54.918 54.000 -0.203 0.000 0.847 69 D CB -0.358 40.411 40.800 -0.051 0.000 0.942 69 D HN 0.630 nan 8.370 nan 0.000 0.467 70 W N 0.351 121.602 121.300 -0.082 0.000 2.525 70 W HA -0.177 4.492 4.660 0.015 0.000 0.259 70 W C 1.001 177.670 176.519 0.249 0.000 1.253 70 W CA 0.108 57.499 57.345 0.076 0.000 1.262 70 W CB -1.138 28.394 29.460 0.119 0.000 1.122 70 W HN -0.035 nan 8.180 nan 0.000 0.607 71 Y N 2.303 122.331 120.300 -0.453 0.000 2.193 71 Y HA -0.187 4.375 4.550 0.020 0.000 0.285 71 Y C 2.409 178.297 175.900 -0.020 0.000 1.166 71 Y CA 1.228 59.111 58.100 -0.361 0.000 1.181 71 Y CB -1.281 36.878 38.460 -0.502 0.000 0.976 71 Y HN 0.081 nan 8.280 nan 0.000 0.520 72 K N -0.376 120.100 120.400 0.126 0.000 2.283 72 K HA -0.192 4.140 4.320 0.020 0.000 0.202 72 K C 2.013 178.653 176.600 0.067 0.000 1.048 72 K CA 1.008 57.339 56.287 0.074 0.000 0.948 72 K CB -0.088 32.425 32.500 0.022 0.000 0.742 72 K HN 0.150 nan 8.250 nan 0.000 0.458 73 Q N -0.255 119.601 119.800 0.094 0.000 2.224 73 Q HA -0.109 4.243 4.340 0.020 0.000 0.203 73 Q C 0.838 176.694 176.000 -0.241 0.000 0.970 73 Q CA 1.630 57.380 55.803 -0.087 0.000 0.865 73 Q CB 0.105 28.757 28.738 -0.142 0.000 0.922 73 Q HN 0.418 nan 8.270 nan 0.000 0.445 74 Y N -2.505 117.841 120.300 0.076 0.000 2.558 74 Y HA 0.265 4.826 4.550 0.018 0.000 0.273 74 Y C 0.374 176.284 175.900 0.018 0.000 1.100 74 Y CA -0.016 58.110 58.100 0.044 0.000 1.276 74 Y CB 1.279 39.787 38.460 0.080 0.000 1.196 74 Y HN -0.206 nan 8.280 nan 0.000 0.527 75 V N 2.455 122.463 119.914 0.157 0.000 2.468 75 V HA 0.184 4.316 4.120 0.020 0.000 0.256 75 V C -1.943 174.173 176.094 0.037 0.000 0.998 75 V CA -1.043 61.292 62.300 0.059 0.000 1.114 75 V CB 0.747 32.564 31.823 -0.010 0.000 1.378 75 V HN 0.060 nan 8.190 nan 0.000 0.573 76 P HA -0.085 nan 4.420 nan 0.000 0.222 76 P C 0.960 178.269 177.300 0.015 0.000 1.147 76 P CA 1.079 64.191 63.100 0.020 0.000 0.790 76 P CB 0.687 32.392 31.700 0.009 0.000 0.780 77 E N -0.035 120.175 120.200 0.017 0.000 2.489 77 E HA 0.032 4.394 4.350 0.020 0.000 0.193 77 E C 0.762 177.374 176.600 0.020 0.000 1.057 77 E CA 0.032 56.444 56.400 0.019 0.000 0.866 77 E CB -0.460 29.255 29.700 0.024 0.000 0.916 77 E HN 0.327 nan 8.360 nan 0.000 0.500 78 K N 2.125 122.533 120.400 0.014 0.000 2.412 78 K HA -0.046 4.286 4.320 0.020 0.000 0.281 78 K C 0.273 176.881 176.600 0.013 0.000 1.027 78 K CA 0.373 56.666 56.287 0.011 0.000 0.989 78 K CB 0.418 32.908 32.500 -0.017 0.000 0.935 78 K HN -0.116 nan 8.250 nan 0.000 0.475 79 D N 3.162 123.572 120.400 0.017 0.000 2.582 79 D HA 0.049 4.701 4.640 0.020 0.000 0.246 79 D C -0.835 175.467 176.300 0.003 0.000 1.334 79 D CA -0.270 53.735 54.000 0.008 0.000 0.805 79 D CB 0.348 41.152 40.800 0.007 0.000 1.087 79 D HN 0.562 nan 8.370 nan 0.000 0.499 80 E N -0.191 120.015 120.200 0.010 0.000 2.458 80 E HA 0.350 4.712 4.350 0.020 0.000 0.278 80 E C -0.585 176.044 176.600 0.049 0.000 1.004 80 E CA -0.752 55.654 56.400 0.009 0.000 0.823 80 E CB 0.171 29.849 29.700 -0.037 0.000 1.396 80 E HN -0.149 nan 8.360 nan 0.000 0.463 81 D N -1.626 118.831 120.400 0.095 0.000 2.424 81 D HA 0.055 4.707 4.640 0.020 0.000 0.220 81 D C -0.587 175.821 176.300 0.181 0.000 1.150 81 D CA -0.248 53.808 54.000 0.093 0.000 0.831 81 D CB -0.385 40.421 40.800 0.010 0.000 0.981 81 D HN 0.462 nan 8.370 nan 0.000 0.500 82 H N 0.569 119.672 119.070 0.054 0.000 2.646 82 H HA 0.326 4.894 4.556 0.020 0.000 0.325 82 H C -0.079 175.353 175.328 0.173 0.000 1.075 82 H CA -0.402 55.734 56.048 0.147 0.000 1.421 82 H CB 1.653 31.567 29.762 0.254 0.000 1.461 82 H HN -0.008 nan 8.280 nan 0.000 0.525 83 L N 3.519 124.887 121.223 0.242 0.000 2.334 83 L HA 0.288 4.640 4.340 0.020 0.000 0.276 83 L C -0.819 176.308 176.870 0.428 0.000 1.014 83 L CA -0.888 54.044 54.840 0.153 0.000 0.815 83 L CB 1.424 43.498 42.059 0.025 0.000 1.268 83 L HN 0.478 nan 8.230 nan 0.000 0.428 84 W N 0.907 122.331 121.300 0.206 0.000 2.689 84 W HA 0.595 5.266 4.660 0.019 0.000 0.340 84 W C 0.350 177.025 176.519 0.259 0.000 1.060 84 W CA -1.659 55.824 57.345 0.230 0.000 1.218 84 W CB 1.170 30.779 29.460 0.249 0.000 1.410 84 W HN 0.691 nan 8.180 nan 0.000 0.528 85 A N 2.111 125.208 122.820 0.462 0.000 2.578 85 A HA -0.147 4.185 4.320 0.020 0.000 0.298 85 A C -2.130 175.704 177.584 0.418 0.000 1.472 85 A CA -0.066 52.181 52.037 0.351 0.000 0.734 85 A CB -2.119 17.162 19.000 0.468 0.000 1.091 85 A HN 0.259 nan 8.150 nan 0.000 0.426 86 P HA 0.427 nan 4.420 nan 0.000 0.272 86 P C -0.348 177.206 177.300 0.424 0.000 1.230 86 P CA 0.357 63.696 63.100 0.399 0.000 0.788 86 P CB 0.850 32.748 31.700 0.330 0.000 0.949 87 D N 0.498 121.153 120.400 0.424 0.000 2.964 87 D HA 0.509 5.161 4.640 0.020 0.000 0.234 87 D C -1.613 174.973 176.300 0.477 0.000 1.223 87 D CA -0.541 53.741 54.000 0.469 0.000 0.889 87 D CB 0.998 42.053 40.800 0.425 0.000 1.609 87 D HN 0.103 nan 8.370 nan 0.000 0.523 88 I N 4.196 125.073 120.570 0.513 0.000 2.474 88 I HA 0.669 4.851 4.170 0.020 0.000 0.294 88 I C -0.966 175.590 176.117 0.732 0.000 1.005 88 I CA -0.467 61.140 61.300 0.512 0.000 1.113 88 I CB 0.987 39.206 38.000 0.366 0.000 1.289 88 I HN 0.760 nan 8.210 nan 0.000 0.436 89 C N 4.287 124.041 119.300 0.756 0.000 3.291 89 C HA 0.739 5.211 4.460 0.020 0.000 0.316 89 C C -1.293 174.152 174.990 0.757 0.000 1.391 89 C CA -1.085 58.428 59.018 0.824 0.000 1.394 89 C CB 1.160 29.350 27.740 0.749 0.000 1.744 89 C HN 0.777 nan 8.230 nan 0.000 0.461 90 F N 2.435 122.643 119.950 0.429 0.000 2.539 90 F HA 0.738 5.277 4.527 0.020 0.000 0.328 90 F C -1.384 174.581 175.800 0.276 0.000 1.148 90 F CA -0.823 57.253 58.000 0.127 0.000 0.940 90 F CB 1.238 40.190 39.000 -0.080 0.000 1.194 90 F HN 0.893 nan 8.300 nan 0.000 0.438 91 Y N 5.506 125.646 120.300 -0.267 0.000 2.442 91 Y HA 0.265 4.827 4.550 0.020 0.000 0.330 91 Y C 0.026 175.807 175.900 -0.198 0.000 1.100 91 Y CA -1.502 56.478 58.100 -0.201 0.000 1.034 91 Y CB 1.374 39.865 38.460 0.051 0.000 1.285 91 Y HN 0.755 nan 8.280 nan 0.000 0.440 92 N N 3.738 121.999 118.700 -0.732 0.000 2.721 92 N HA -0.233 4.519 4.740 0.020 0.000 0.249 92 N C 0.867 176.142 175.510 -0.393 0.000 1.072 92 N CA 1.153 53.872 53.050 -0.552 0.000 0.710 92 N CB -0.894 37.296 38.487 -0.496 0.000 0.993 92 N HN 1.382 nan 8.380 nan 0.000 0.547 93 G N -1.249 107.197 108.800 -0.591 0.000 2.179 93 G HA2 -0.319 3.653 3.960 0.020 0.000 0.260 93 G HA3 -0.319 3.653 3.960 0.020 0.000 0.260 93 G C 0.148 174.935 174.900 -0.188 0.000 0.977 93 G CA 0.552 45.449 45.100 -0.339 0.000 0.641 93 G HN 0.474 nan 8.290 nan 0.000 0.533 94 I N 0.093 120.488 120.570 -0.291 0.000 2.493 94 I HA 0.488 4.670 4.170 0.020 0.000 0.298 94 I C -0.240 175.726 176.117 -0.252 0.000 0.998 94 I CA -1.356 59.792 61.300 -0.252 0.000 1.137 94 I CB 1.430 39.190 38.000 -0.400 0.000 1.310 94 I HN -0.001 nan 8.210 nan 0.000 0.445 95 Y N 4.794 125.087 120.300 -0.012 0.000 2.350 95 Y HA 0.316 4.878 4.550 0.019 0.000 0.340 95 Y C -0.705 175.174 175.900 -0.035 0.000 1.006 95 Y CA -0.214 57.971 58.100 0.140 0.000 1.166 95 Y CB 0.514 39.029 38.460 0.092 0.000 1.168 95 Y HN 0.312 nan 8.280 nan 0.000 0.502 96 Y N 4.279 124.826 120.300 0.411 0.000 2.369 96 Y HA 0.403 4.965 4.550 0.020 0.000 0.337 96 Y C -0.603 175.478 175.900 0.301 0.000 0.961 96 Y CA -0.865 57.408 58.100 0.289 0.000 1.186 96 Y CB 1.055 39.702 38.460 0.312 0.000 1.139 96 Y HN 0.443 nan 8.280 nan 0.000 0.494 97 L N 5.545 126.934 121.223 0.277 0.000 2.324 97 L HA 0.497 4.849 4.340 0.020 0.000 0.274 97 L C -1.509 175.464 176.870 0.173 0.000 1.012 97 L CA -0.738 54.209 54.840 0.177 0.000 0.859 97 L CB -0.160 41.809 42.059 -0.151 0.000 1.224 97 L HN 0.417 nan 8.230 nan 0.000 0.429 98 Y N 4.836 125.304 120.300 0.279 0.000 2.307 98 Y HA 0.576 5.137 4.550 0.019 0.000 0.324 98 Y C -0.166 175.892 175.900 0.264 0.000 1.238 98 Y CA 0.073 58.287 58.100 0.191 0.000 1.280 98 Y CB 1.051 39.585 38.460 0.124 0.000 1.248 98 Y HN 0.600 nan 8.280 nan 0.000 0.508 99 Y N -2.932 117.533 120.300 0.275 0.000 2.750 99 Y HA 0.731 5.293 4.550 0.020 0.000 0.335 99 Y C -1.453 174.513 175.900 0.111 0.000 1.252 99 Y CA -1.660 56.562 58.100 0.203 0.000 1.064 99 Y CB 0.780 39.340 38.460 0.167 0.000 1.321 99 Y HN 0.344 nan 8.280 nan 0.000 0.451 100 S N 1.098 116.936 115.700 0.230 0.000 2.473 100 S HA 0.689 5.171 4.470 0.020 0.000 0.307 100 S C -1.216 173.234 174.600 -0.250 0.000 1.094 100 S CA -0.821 57.373 58.200 -0.010 0.000 1.070 100 S CB 1.627 64.909 63.200 0.137 0.000 1.019 100 S HN 0.572 nan 8.310 nan 0.000 0.480 101 V N 2.626 122.291 119.914 -0.416 0.000 2.357 101 V HA 0.806 4.938 4.120 0.020 0.000 0.284 101 V C 0.137 175.887 176.094 -0.573 0.000 1.018 101 V CA -0.140 61.800 62.300 -0.600 0.000 0.841 101 V CB 0.979 32.343 31.823 -0.765 0.000 0.991 101 V HN 0.897 nan 8.190 nan 0.000 0.437 102 S N 3.197 118.438 115.700 -0.765 0.000 2.661 102 S HA 0.775 5.257 4.470 0.020 0.000 0.268 102 S C -0.702 173.663 174.600 -0.393 0.000 1.162 102 S CA 0.043 57.882 58.200 -0.601 0.000 0.817 102 S CB 2.317 65.066 63.200 -0.753 0.000 1.141 102 S HN 0.996 nan 8.310 nan 0.000 0.477 103 T N 0.211 114.757 114.554 -0.014 0.000 2.861 103 T HA 0.655 5.017 4.350 0.020 0.000 0.287 103 T C -0.743 174.276 174.700 0.531 0.000 1.003 103 T CA -0.466 61.807 62.100 0.288 0.000 0.977 103 T CB 0.887 69.852 68.868 0.162 0.000 0.996 103 T HN 0.465 nan 8.240 nan 0.000 0.448 104 F N 2.965 123.204 119.950 0.481 0.000 2.608 104 F HA 0.419 4.960 4.527 0.024 0.000 0.380 104 F C 1.547 177.476 175.800 0.216 0.000 1.083 104 F CA 1.150 59.359 58.000 0.349 0.000 1.266 104 F CB -0.218 38.846 39.000 0.108 0.000 1.076 104 F HN 1.220 nan 8.300 nan 0.000 0.574 105 G N 3.887 112.491 108.800 -0.326 0.000 2.159 105 G HA2 -0.240 3.732 3.960 0.020 0.000 0.256 105 G HA3 -0.240 3.732 3.960 0.020 0.000 0.256 105 G C -0.008 174.976 174.900 0.140 0.000 0.977 105 G CA 0.193 45.124 45.100 -0.282 0.000 0.652 105 G HN 0.640 nan 8.290 nan 0.000 0.531 106 K N -0.097 120.434 120.400 0.219 0.000 2.385 106 K HA 0.476 4.808 4.320 0.020 0.000 0.248 106 K C 0.031 176.605 176.600 -0.044 0.000 0.955 106 K CA -0.631 55.781 56.287 0.209 0.000 0.816 106 K CB 1.356 33.923 32.500 0.113 0.000 1.250 106 K HN 0.158 nan 8.250 nan 0.000 0.434 107 N N -0.275 118.176 118.700 -0.416 0.000 2.321 107 N HA 0.002 4.754 4.740 0.020 0.000 0.242 107 N C -0.837 174.440 175.510 -0.388 0.000 1.141 107 N CA -0.332 52.270 53.050 -0.745 0.000 0.864 107 N CB 0.367 37.812 38.487 -1.737 0.000 1.100 107 N HN 0.275 nan 8.380 nan 0.000 0.510 108 T N 0.871 115.313 114.554 -0.188 0.000 2.855 108 T HA 0.354 4.716 4.350 0.020 0.000 0.290 108 T C -0.517 174.142 174.700 -0.070 0.000 0.941 108 T CA 0.022 62.068 62.100 -0.089 0.000 1.030 108 T CB 0.105 68.956 68.868 -0.029 0.000 0.935 108 T HN 0.147 nan 8.240 nan 0.000 0.564 109 S N 1.744 117.409 115.700 -0.057 0.000 2.570 109 S HA 0.738 5.220 4.470 0.020 0.000 0.270 109 S C -1.200 173.374 174.600 -0.044 0.000 1.149 109 S CA -0.784 57.363 58.200 -0.088 0.000 0.837 109 S CB 2.297 65.437 63.200 -0.101 0.000 1.124 109 S HN 0.528 nan 8.310 nan 0.000 0.465 110 V N 2.420 122.252 119.914 -0.136 0.000 2.932 110 V HA 0.597 4.729 4.120 0.020 0.000 0.307 110 V C -1.711 174.244 176.094 -0.232 0.000 1.147 110 V CA -0.734 61.456 62.300 -0.185 0.000 0.951 110 V CB 1.668 33.288 31.823 -0.337 0.000 1.031 110 V HN 0.890 nan 8.190 nan 0.000 0.426 111 I N 5.801 126.230 120.570 -0.234 0.000 2.342 111 I HA 0.617 4.799 4.170 0.020 0.000 0.291 111 I C 0.926 176.879 176.117 -0.273 0.000 1.010 111 I CA 0.254 61.401 61.300 -0.254 0.000 1.308 111 I CB 1.469 39.342 38.000 -0.211 0.000 1.400 111 I HN 0.766 nan 8.210 nan 0.000 0.488 112 G N 5.838 114.293 108.800 -0.574 0.000 2.509 112 G HA2 0.668 4.640 3.960 0.020 0.000 0.328 112 G HA3 0.668 4.640 3.960 0.020 0.000 0.328 112 G C -1.553 173.038 174.900 -0.515 0.000 1.194 112 G CA -0.467 44.358 45.100 -0.460 0.000 0.967 112 G HN 0.402 nan 8.290 nan 0.000 0.488 113 L N 0.538 121.718 121.223 -0.072 0.000 2.376 113 L HA 0.817 5.169 4.340 0.020 0.000 0.275 113 L C -0.023 177.037 176.870 0.316 0.000 0.987 113 L CA -0.778 54.028 54.840 -0.056 0.000 0.828 113 L CB 1.434 43.370 42.059 -0.205 0.000 1.249 113 L HN 0.777 nan 8.230 nan 0.000 0.409 114 A N 2.746 125.804 122.820 0.396 0.000 2.337 114 A HA 0.887 5.219 4.320 0.020 0.000 0.329 114 A C -0.314 177.478 177.584 0.347 0.000 1.146 114 A CA 0.045 52.333 52.037 0.418 0.000 0.800 114 A CB 1.162 20.353 19.000 0.317 0.000 1.220 114 A HN 0.811 nan 8.150 nan 0.000 0.472 115 T N -0.218 114.504 114.554 0.281 0.000 2.907 115 T HA 0.734 5.096 4.350 0.020 0.000 0.292 115 T C -0.846 173.777 174.700 -0.129 0.000 1.043 115 T CA -0.877 61.266 62.100 0.072 0.000 1.003 115 T CB 1.780 70.560 68.868 -0.147 0.000 1.084 115 T HN 0.594 nan 8.240 nan 0.000 0.483 116 N N 0.036 118.510 118.700 -0.377 0.000 2.331 116 N HA 0.256 5.008 4.740 0.020 0.000 0.280 116 N C 0.379 175.722 175.510 -0.279 0.000 1.155 116 N CA -0.572 52.083 53.050 -0.659 0.000 0.822 116 N CB 2.594 40.097 38.487 -1.639 0.000 1.619 116 N HN 0.783 nan 8.380 nan 0.000 0.476 117 Q N -0.246 119.423 119.800 -0.218 0.000 2.297 117 Q HA 0.044 4.396 4.340 0.020 0.000 0.204 117 Q C 0.048 176.123 176.000 0.125 0.000 0.962 117 Q CA 0.892 56.676 55.803 -0.032 0.000 0.879 117 Q CB 0.322 29.028 28.738 -0.053 0.000 0.947 117 Q HN 0.576 nan 8.270 nan 0.000 0.462 118 T N -1.778 112.756 114.554 -0.032 0.000 2.821 118 T HA 0.375 4.737 4.350 0.020 0.000 0.306 118 T C -0.349 174.127 174.700 -0.373 0.000 1.313 118 T CA -0.671 61.394 62.100 -0.059 0.000 1.012 118 T CB 0.986 69.859 68.868 0.009 0.000 1.298 118 T HN 0.042 nan 8.240 nan 0.000 0.502 119 L N 1.001 121.889 121.223 -0.559 0.000 2.585 119 L HA 0.344 4.696 4.340 0.020 0.000 0.226 119 L C 0.509 177.217 176.870 -0.271 0.000 1.113 119 L CA 0.061 54.583 54.840 -0.530 0.000 0.876 119 L CB 0.164 41.556 42.059 -1.110 0.000 1.072 119 L HN 0.547 nan 8.230 nan 0.000 0.468 120 D N 1.294 121.618 120.400 -0.127 0.000 2.365 120 D HA 0.135 4.787 4.640 0.020 0.000 0.237 120 D C -1.774 174.301 176.300 -0.375 0.000 1.190 120 D CA -2.137 51.794 54.000 -0.115 0.000 0.867 120 D CB 1.714 42.499 40.800 -0.025 0.000 1.050 120 D HN -0.101 nan 8.370 nan 0.000 0.491 121 P HA 0.009 nan 4.420 nan 0.000 0.230 121 P C 0.906 177.971 177.300 -0.392 0.000 1.158 121 P CA 0.603 63.066 63.100 -1.062 0.000 0.769 121 P CB 0.272 31.417 31.700 -0.925 0.000 0.807 122 R N -0.836 119.529 120.500 -0.225 0.000 2.235 122 R HA 0.005 4.357 4.340 0.020 0.000 0.213 122 R C 0.961 177.219 176.300 -0.069 0.000 1.059 122 R CA 0.402 56.434 56.100 -0.114 0.000 0.997 122 R CB -0.471 29.783 30.300 -0.076 0.000 0.884 122 R HN 0.246 nan 8.270 nan 0.000 0.462 123 D N 0.728 121.093 120.400 -0.057 0.000 2.350 123 D HA 0.042 4.694 4.640 0.020 0.000 0.249 123 D C -1.758 174.551 176.300 0.016 0.000 1.119 123 D CA -2.076 51.919 54.000 -0.009 0.000 0.886 123 D CB 1.652 42.456 40.800 0.007 0.000 1.195 123 D HN -0.173 nan 8.370 nan 0.000 0.437 124 P HA -0.070 nan 4.420 nan 0.000 0.221 124 P C 0.167 177.478 177.300 0.019 0.000 1.145 124 P CA 0.837 63.945 63.100 0.013 0.000 0.795 124 P CB 0.324 32.027 31.700 0.004 0.000 0.775 125 D N -2.833 117.576 120.400 0.015 0.000 2.328 125 D HA -0.006 4.646 4.640 0.020 0.000 0.221 125 D C 0.097 176.380 176.300 -0.028 0.000 1.072 125 D CA -0.139 53.855 54.000 -0.010 0.000 0.850 125 D CB -0.495 40.294 40.800 -0.019 0.000 0.922 125 D HN 0.228 nan 8.370 nan 0.000 0.516 126 Y N 2.415 122.635 120.300 -0.134 0.000 2.605 126 Y HA 0.135 4.697 4.550 0.020 0.000 0.336 126 Y C -0.005 175.775 175.900 -0.201 0.000 1.111 126 Y CA 0.265 58.239 58.100 -0.211 0.000 1.422 126 Y CB 0.272 38.626 38.460 -0.177 0.000 1.193 126 Y HN -0.173 nan 8.280 nan 0.000 0.526 127 E N 6.151 125.953 120.200 -0.662 0.000 2.406 127 E HA 0.110 4.472 4.350 0.020 0.000 0.297 127 E C -2.062 174.174 176.600 -0.607 0.000 0.917 127 E CA -0.619 55.491 56.400 -0.484 0.000 0.795 127 E CB 0.562 30.144 29.700 -0.196 0.000 1.285 127 E HN 0.735 nan 8.360 nan 0.000 0.400 128 W N 4.947 125.986 121.300 -0.435 0.000 2.481 128 W HA 0.290 4.962 4.660 0.021 0.000 0.320 128 W C 0.332 176.739 176.519 -0.188 0.000 1.209 128 W CA -0.490 56.644 57.345 -0.352 0.000 1.400 128 W CB 0.731 29.913 29.460 -0.464 0.000 1.361 128 W HN 0.126 nan 8.180 nan 0.000 0.456 129 K N 2.322 122.787 120.400 0.109 0.000 2.172 129 K HA 0.081 4.413 4.320 0.020 0.000 0.276 129 K C -0.349 176.419 176.600 0.280 0.000 1.013 129 K CA -0.892 55.482 56.287 0.145 0.000 0.913 129 K CB 1.015 33.556 32.500 0.068 0.000 1.055 129 K HN 0.209 nan 8.250 nan 0.000 0.461 130 D N 3.728 124.338 120.400 0.350 0.000 2.374 130 D HA 0.020 4.672 4.640 0.020 0.000 0.240 130 D C 0.200 176.695 176.300 0.326 0.000 1.229 130 D CA -0.080 54.209 54.000 0.483 0.000 0.895 130 D CB 0.612 41.707 40.800 0.492 0.000 1.046 130 D HN 0.284 nan 8.370 nan 0.000 0.498 131 M N 2.578 122.350 119.600 0.286 0.000 2.493 131 M HA 0.292 4.784 4.480 0.020 0.000 0.244 131 M C 1.027 177.345 176.300 0.031 0.000 1.182 131 M CA -0.117 55.267 55.300 0.140 0.000 0.981 131 M CB -0.661 32.009 32.600 0.117 0.000 1.551 131 M HN 0.551 nan 8.290 nan 0.000 0.476 132 G N 2.070 110.894 108.800 0.040 0.000 2.760 132 G HA2 -0.135 3.837 3.960 0.020 0.000 0.246 132 G HA3 -0.135 3.837 3.960 0.020 0.000 0.246 132 G C -2.991 171.551 174.900 -0.596 0.000 1.359 132 G CA -1.139 43.649 45.100 -0.519 0.000 0.861 132 G HN 0.205 nan 8.290 nan 0.000 0.541 133 P HA 0.433 nan 4.420 nan 0.000 0.274 133 P C 0.651 177.744 177.300 -0.345 0.000 1.231 133 P CA -0.058 62.604 63.100 -0.731 0.000 0.790 133 P CB 1.632 32.781 31.700 -0.919 0.000 0.951 134 V N 2.453 122.234 119.914 -0.223 0.000 2.854 134 V HA 0.288 4.420 4.120 0.020 0.000 0.236 134 V C 1.153 177.179 176.094 -0.115 0.000 1.157 134 V CA 0.755 62.990 62.300 -0.109 0.000 1.187 134 V CB -0.014 31.811 31.823 0.003 0.000 0.949 134 V HN 0.496 nan 8.190 nan 0.000 0.488 135 I N -0.020 120.454 120.570 -0.161 0.000 2.842 135 I HA 0.459 4.641 4.170 0.020 0.000 0.297 135 I C -1.759 174.315 176.117 -0.073 0.000 1.380 135 I CA -0.597 60.636 61.300 -0.112 0.000 1.018 135 I CB 2.237 40.076 38.000 -0.268 0.000 1.311 135 I HN 0.481 nan 8.210 nan 0.000 0.439 136 H N 3.086 122.114 119.070 -0.071 0.000 2.946 136 H HA 0.792 5.358 4.556 0.015 0.000 0.365 136 H C -1.817 173.571 175.328 0.099 0.000 1.197 136 H CA -0.853 55.178 56.048 -0.028 0.000 1.131 136 H CB 1.694 31.475 29.762 0.033 0.000 1.849 136 H HN 0.481 nan 8.280 nan 0.000 0.555 137 S N 0.424 116.084 115.700 -0.067 0.000 2.542 137 S HA 0.565 5.047 4.470 0.020 0.000 0.293 137 S C -0.089 174.407 174.600 -0.173 0.000 1.089 137 S CA -0.405 57.590 58.200 -0.341 0.000 0.961 137 S CB 2.043 64.915 63.200 -0.548 0.000 1.062 137 S HN 1.057 nan 8.310 nan 0.000 0.483 138 T N -1.788 112.631 114.554 -0.224 0.000 2.927 138 T HA 0.745 5.107 4.350 0.020 0.000 0.286 138 T C 1.230 175.814 174.700 -0.194 0.000 1.040 138 T CA -0.429 61.603 62.100 -0.114 0.000 1.010 138 T CB 1.064 69.917 68.868 -0.025 0.000 1.177 138 T HN 1.045 nan 8.240 nan 0.000 0.546 139 A N 0.607 123.362 122.820 -0.108 0.000 2.178 139 A HA 0.075 4.407 4.320 0.020 0.000 0.218 139 A C 2.231 179.782 177.584 -0.055 0.000 1.157 139 A CA 1.543 53.531 52.037 -0.082 0.000 0.689 139 A CB -1.176 17.818 19.000 -0.009 0.000 0.787 139 A HN 1.160 nan 8.150 nan 0.000 0.465 140 S N -0.784 114.879 115.700 -0.062 0.000 2.556 140 S HA 0.098 4.580 4.470 0.020 0.000 0.216 140 S C 0.023 174.587 174.600 -0.059 0.000 0.970 140 S CA -0.426 57.757 58.200 -0.027 0.000 0.912 140 S CB -0.060 63.136 63.200 -0.006 0.000 0.790 140 S HN 0.397 nan 8.310 nan 0.000 0.504 141 D N 3.660 123.953 120.400 -0.179 0.000 2.344 141 D HA 0.120 4.772 4.640 0.020 0.000 0.244 141 D C 0.517 176.695 176.300 -0.203 0.000 1.134 141 D CA -0.009 53.831 54.000 -0.267 0.000 0.930 141 D CB 0.533 40.917 40.800 -0.692 0.000 1.175 141 D HN 0.470 nan 8.370 nan 0.000 0.437 142 N N 0.691 119.374 118.700 -0.028 0.000 2.320 142 N HA -0.025 4.727 4.740 0.020 0.000 0.237 142 N C -0.763 174.906 175.510 0.265 0.000 1.129 142 N CA -0.323 52.833 53.050 0.177 0.000 0.854 142 N CB -0.307 38.307 38.487 0.212 0.000 1.083 142 N HN 0.430 nan 8.380 nan 0.000 0.504 143 Y N -2.774 117.557 120.300 0.052 0.000 2.677 143 Y HA 0.675 5.247 4.550 0.037 0.000 0.334 143 Y C -1.330 174.518 175.900 -0.087 0.000 1.154 143 Y CA -1.671 56.480 58.100 0.086 0.000 1.070 143 Y CB 0.713 39.230 38.460 0.095 0.000 1.294 143 Y HN -0.135 nan 8.280 nan 0.000 0.475 144 N N 0.703 119.538 118.700 0.225 0.000 2.448 144 N HA 0.526 5.278 4.740 0.020 0.000 0.279 144 N C -1.363 174.395 175.510 0.413 0.000 1.025 144 N CA -0.433 52.650 53.050 0.055 0.000 0.898 144 N CB 1.869 40.392 38.487 0.059 0.000 1.303 144 N HN 1.018 nan 8.380 nan 0.000 0.495 145 A N 4.936 127.920 122.820 0.273 0.000 3.037 145 A HA 0.407 4.739 4.320 0.020 0.000 0.272 145 A C 0.327 177.964 177.584 0.088 0.000 1.723 145 A CA -0.288 51.848 52.037 0.165 0.000 1.413 145 A CB -1.330 17.659 19.000 -0.019 0.000 1.112 145 A HN 0.689 nan 8.150 nan 0.000 0.606 146 I N -4.203 116.538 120.570 0.284 0.000 3.264 146 I HA 0.698 4.880 4.170 0.020 0.000 0.315 146 I C -1.024 175.342 176.117 0.415 0.000 1.154 146 I CA -1.043 60.437 61.300 0.300 0.000 0.962 146 I CB 1.745 39.987 38.000 0.404 0.000 1.265 146 I HN 0.119 nan 8.210 nan 0.000 0.463 147 D N 0.727 121.394 120.400 0.445 0.000 2.737 147 D HA -0.085 4.567 4.640 0.020 0.000 0.243 147 D C -2.407 174.128 176.300 0.391 0.000 1.109 147 D CA 0.506 54.798 54.000 0.488 0.000 0.702 147 D CB -1.193 39.906 40.800 0.499 0.000 1.068 147 D HN 0.570 nan 8.370 nan 0.000 0.432 148 P HA 0.088 nan 4.420 nan 0.000 0.272 148 P C -0.177 177.233 177.300 0.184 0.000 1.223 148 P CA 0.040 63.266 63.100 0.212 0.000 0.784 148 P CB 0.962 32.744 31.700 0.136 0.000 0.923 149 N N 0.861 119.591 118.700 0.051 0.000 2.369 149 N HA 0.236 4.988 4.740 0.020 0.000 0.287 149 N C -1.813 173.602 175.510 -0.159 0.000 1.067 149 N CA -0.507 52.512 53.050 -0.051 0.000 0.888 149 N CB 2.052 40.443 38.487 -0.160 0.000 1.616 149 N HN -0.013 nan 8.380 nan 0.000 0.482 150 V N 2.649 122.466 119.914 -0.162 0.000 2.472 150 V HA 0.519 4.651 4.120 0.020 0.000 0.290 150 V C -0.036 175.939 176.094 -0.198 0.000 1.037 150 V CA -0.603 61.552 62.300 -0.241 0.000 0.908 150 V CB 1.430 33.095 31.823 -0.265 0.000 0.985 150 V HN 0.461 nan 8.190 nan 0.000 0.454 151 V N 5.607 125.352 119.914 -0.282 0.000 2.789 151 V HA 0.624 4.756 4.120 0.020 0.000 0.311 151 V C -1.373 174.434 176.094 -0.477 0.000 1.073 151 V CA -0.553 61.587 62.300 -0.267 0.000 0.921 151 V CB 2.071 33.917 31.823 0.039 0.000 1.009 151 V HN 0.663 nan 8.190 nan 0.000 0.426 152 F N 4.767 124.213 119.950 -0.840 0.000 2.415 152 F HA 0.471 5.010 4.527 0.021 0.000 0.348 152 F C 0.560 176.402 175.800 0.069 0.000 1.119 152 F CA -0.804 56.954 58.000 -0.403 0.000 1.069 152 F CB 1.129 39.821 39.000 -0.513 0.000 1.124 152 F HN 0.755 nan 8.300 nan 0.000 0.472 153 D N 1.407 122.002 120.400 0.325 0.000 2.393 153 D HA 0.015 4.667 4.640 0.020 0.000 0.246 153 D C 0.803 177.337 176.300 0.389 0.000 1.275 153 D CA -0.226 54.014 54.000 0.399 0.000 0.979 153 D CB 0.445 41.407 40.800 0.270 0.000 1.101 153 D HN 0.621 nan 8.370 nan 0.000 0.505 154 Q N -0.981 119.041 119.800 0.370 0.000 2.234 154 Q HA -0.163 4.189 4.340 0.020 0.000 0.206 154 Q C 0.993 177.109 176.000 0.195 0.000 0.980 154 Q CA 1.389 57.330 55.803 0.231 0.000 0.869 154 Q CB -0.079 28.744 28.738 0.140 0.000 0.912 154 Q HN 0.522 nan 8.270 nan 0.000 0.436 155 E N -1.086 119.232 120.200 0.197 0.000 2.489 155 E HA 0.098 4.460 4.350 0.020 0.000 0.193 155 E C 0.790 177.485 176.600 0.158 0.000 1.057 155 E CA 0.532 57.020 56.400 0.147 0.000 0.866 155 E CB 0.539 30.313 29.700 0.124 0.000 0.916 155 E HN 0.436 nan 8.360 nan 0.000 0.500 156 G N 1.045 109.984 108.800 0.231 0.000 2.176 156 G HA2 -0.351 3.621 3.960 0.020 0.000 0.253 156 G HA3 -0.351 3.621 3.960 0.020 0.000 0.253 156 G C 0.258 175.300 174.900 0.236 0.000 0.979 156 G CA 0.246 45.511 45.100 0.275 0.000 0.641 156 G HN 0.294 nan 8.290 nan 0.000 0.530 157 Q N 1.742 121.613 119.800 0.118 0.000 2.288 157 Q HA 0.558 4.910 4.340 0.020 0.000 0.258 157 Q C -2.127 173.656 176.000 -0.363 0.000 0.957 157 Q CA -2.216 53.513 55.803 -0.124 0.000 0.919 157 Q CB 1.313 29.969 28.738 -0.136 0.000 1.185 157 Q HN 0.310 nan 8.270 nan 0.000 0.408 158 P HA 0.157 nan 4.420 nan 0.000 0.279 158 P C -1.320 175.492 177.300 -0.814 0.000 1.239 158 P CA -0.168 62.208 63.100 -1.208 0.000 0.789 158 P CB 0.484 31.227 31.700 -1.594 0.000 0.933 159 W N 2.204 123.150 121.300 -0.591 0.000 2.936 159 W HA 0.510 5.181 4.660 0.018 0.000 0.338 159 W C -0.819 175.482 176.519 -0.363 0.000 1.121 159 W CA -0.680 56.439 57.345 -0.378 0.000 1.209 159 W CB 1.541 30.826 29.460 -0.292 0.000 1.420 159 W HN 0.127 nan 8.180 nan 0.000 0.516 160 L N 3.395 124.599 121.223 -0.032 0.000 2.287 160 L HA 0.677 5.029 4.340 0.020 0.000 0.287 160 L C 0.122 177.043 176.870 0.085 0.000 1.022 160 L CA -0.250 54.553 54.840 -0.061 0.000 0.814 160 L CB 0.801 42.797 42.059 -0.105 0.000 1.217 160 L HN 0.380 nan 8.230 nan 0.000 0.420 161 S N 4.232 119.958 115.700 0.043 0.000 2.608 161 S HA 0.919 5.401 4.470 0.020 0.000 0.291 161 S C -0.506 174.204 174.600 0.184 0.000 1.146 161 S CA -0.489 57.727 58.200 0.027 0.000 1.043 161 S CB 1.452 64.612 63.200 -0.066 0.000 1.037 161 S HN 0.682 nan 8.310 nan 0.000 0.520 162 F N -2.259 117.689 119.950 -0.002 0.000 2.858 162 F HA 0.869 5.405 4.527 0.015 0.000 0.319 162 F C -0.314 175.544 175.800 0.097 0.000 1.166 162 F CA -0.151 57.885 58.000 0.060 0.000 0.899 162 F CB 0.849 39.883 39.000 0.056 0.000 1.332 162 F HN 1.276 nan 8.300 nan 0.000 0.461 163 G N 0.229 109.241 108.800 0.352 0.000 2.335 163 G HA2 0.519 4.491 3.960 0.020 0.000 0.592 163 G HA3 0.519 4.491 3.960 0.020 0.000 0.592 163 G C -1.620 173.490 174.900 0.350 0.000 1.442 163 G CA -0.368 44.903 45.100 0.286 0.000 0.976 163 G HN 1.906 nan 8.290 nan 0.000 0.652 164 S N 0.208 116.169 115.700 0.434 0.000 2.616 164 S HA 0.733 5.215 4.470 0.020 0.000 0.276 164 S C -0.051 175.009 174.600 0.767 0.000 1.159 164 S CA 0.438 58.979 58.200 0.568 0.000 1.000 164 S CB -0.250 63.335 63.200 0.642 0.000 1.117 164 S HN 2.029 nan 8.310 nan 0.000 0.464 165 F N 2.370 122.516 119.950 0.327 0.000 2.183 165 F HA -0.294 4.244 4.527 0.018 0.000 0.318 165 F C 1.233 177.283 175.800 0.416 0.000 0.129 165 F CA 1.351 59.511 58.000 0.267 0.000 0.912 165 F CB -0.935 38.155 39.000 0.150 0.000 4.135 165 F HN 0.839 nan 8.300 nan 0.000 0.137 166 W N -1.311 120.154 121.300 0.276 0.000 1.922 166 W HA -0.387 4.277 4.660 0.007 0.000 0.275 166 W C 1.896 178.479 176.519 0.106 0.000 1.129 166 W CA 1.703 59.144 57.345 0.160 0.000 1.077 166 W CB -1.978 27.571 29.460 0.148 0.000 0.883 166 W HN 0.882 nan 8.180 nan 0.000 0.546 167 S N 1.899 117.812 115.700 0.356 0.000 2.561 167 S HA 0.408 4.890 4.470 0.020 0.000 0.225 167 S C 0.887 175.557 174.600 0.116 0.000 0.977 167 S CA 1.973 60.285 58.200 0.185 0.000 0.926 167 S CB 0.486 63.788 63.200 0.170 0.000 0.769 167 S HN 1.820 nan 8.310 nan 0.000 0.533 168 G N 1.353 110.243 108.800 0.151 0.000 2.408 168 G HA2 -0.063 3.909 3.960 0.020 0.000 0.204 168 G HA3 -0.063 3.909 3.960 0.020 0.000 0.204 168 G C -0.890 174.027 174.900 0.029 0.000 1.186 168 G CA -0.439 44.701 45.100 0.067 0.000 1.139 168 G HN 0.307 nan 8.290 nan 0.000 0.563 169 I N 2.433 122.979 120.570 -0.040 0.000 2.395 169 I HA 0.404 4.586 4.170 0.020 0.000 0.289 169 I C 0.383 176.360 176.117 -0.235 0.000 1.023 169 I CA -0.320 60.904 61.300 -0.126 0.000 1.350 169 I CB 1.010 38.947 38.000 -0.105 0.000 1.409 169 I HN 0.442 nan 8.210 nan 0.000 0.507 170 Q N 5.112 124.630 119.800 -0.470 0.000 2.297 170 Q HA 0.714 5.066 4.340 0.020 0.000 0.269 170 Q C -1.094 174.615 176.000 -0.485 0.000 1.051 170 Q CA -0.987 54.452 55.803 -0.606 0.000 0.869 170 Q CB 2.969 31.022 28.738 -1.143 0.000 1.346 170 Q HN 0.480 nan 8.270 nan 0.000 0.457 171 L N 1.236 122.294 121.223 -0.276 0.000 2.493 171 L HA 0.679 5.031 4.340 0.020 0.000 0.265 171 L C -1.701 175.213 176.870 0.073 0.000 0.954 171 L CA -0.442 54.357 54.840 -0.069 0.000 0.844 171 L CB 2.021 44.041 42.059 -0.066 0.000 1.302 171 L HN 0.738 nan 8.230 nan 0.000 0.405 172 I N 2.702 123.382 120.570 0.184 0.000 2.752 172 I HA 0.363 4.545 4.170 0.020 0.000 0.295 172 I C -0.859 175.274 176.117 0.026 0.000 1.219 172 I CA -0.392 60.984 61.300 0.127 0.000 1.030 172 I CB 2.149 40.197 38.000 0.080 0.000 1.259 172 I HN 0.675 nan 8.210 nan 0.000 0.423 173 Q N 5.575 125.208 119.800 -0.279 0.000 2.352 173 Q HA 0.415 4.767 4.340 0.020 0.000 0.260 173 Q C -1.238 174.492 176.000 -0.451 0.000 0.976 173 Q CA -0.083 55.284 55.803 -0.727 0.000 0.881 173 Q CB 1.319 29.525 28.738 -0.885 0.000 1.235 173 Q HN 0.492 nan 8.270 nan 0.000 0.419 174 L N 1.406 122.324 121.223 -0.508 0.000 2.334 174 L HA 0.335 4.688 4.340 0.020 0.000 0.272 174 L C -0.130 176.534 176.870 -0.345 0.000 1.020 174 L CA -0.841 53.784 54.840 -0.359 0.000 0.812 174 L CB 1.451 43.290 42.059 -0.366 0.000 1.264 174 L HN 0.633 nan 8.230 nan 0.000 0.439 175 D N -0.420 119.847 120.400 -0.221 0.000 2.345 175 D HA 0.058 4.710 4.640 0.020 0.000 0.247 175 D C 1.182 177.407 176.300 -0.125 0.000 1.108 175 D CA -0.167 53.735 54.000 -0.163 0.000 0.894 175 D CB 1.377 42.117 40.800 -0.101 0.000 1.203 175 D HN 0.675 nan 8.370 nan 0.000 0.430 176 T N 0.520 115.035 114.554 -0.065 0.000 2.962 176 T HA -0.102 4.260 4.350 0.020 0.000 0.270 176 T C 1.164 175.948 174.700 0.141 0.000 1.088 176 T CA 0.713 62.857 62.100 0.074 0.000 1.127 176 T CB -0.016 68.966 68.868 0.190 0.000 0.883 176 T HN 0.352 nan 8.240 nan 0.000 0.493 177 E N 1.604 121.841 120.200 0.061 0.000 2.127 177 E HA 0.026 4.388 4.350 0.020 0.000 0.191 177 E C 2.649 179.293 176.600 0.074 0.000 0.964 177 E CA 1.597 58.041 56.400 0.074 0.000 0.832 177 E CB -0.838 28.885 29.700 0.037 0.000 0.790 177 E HN 0.796 nan 8.360 nan 0.000 0.465 178 T N -1.163 113.410 114.554 0.032 0.000 3.023 178 T HA -0.013 4.349 4.350 0.020 0.000 0.266 178 T C 1.145 175.872 174.700 0.045 0.000 1.093 178 T CA 0.354 62.477 62.100 0.039 0.000 1.129 178 T CB -0.020 68.851 68.868 0.005 0.000 0.899 178 T HN -0.054 nan 8.240 nan 0.000 0.491 179 M N 0.524 120.116 119.600 -0.014 0.000 2.576 179 M HA -0.136 4.356 4.480 0.020 0.000 0.200 179 M C -0.510 175.813 176.300 0.038 0.000 0.487 179 M CA 1.020 56.285 55.300 -0.059 0.000 0.553 179 M CB -2.077 30.401 32.600 -0.203 0.000 2.042 179 M HN 0.553 nan 8.290 nan 0.000 0.758 180 K N -0.570 119.822 120.400 -0.013 0.000 2.443 180 K HA 0.681 5.013 4.320 0.020 0.000 0.251 180 K C -2.413 174.144 176.600 -0.072 0.000 0.972 180 K CA -1.737 54.541 56.287 -0.015 0.000 0.833 180 K CB 2.138 34.630 32.500 -0.013 0.000 1.317 180 K HN -0.167 nan 8.250 nan 0.000 0.441 181 P HA 0.027 nan 4.420 nan 0.000 0.271 181 P C -0.817 176.436 177.300 -0.078 0.000 1.218 181 P CA -0.265 62.776 63.100 -0.098 0.000 0.780 181 P CB 0.497 32.152 31.700 -0.075 0.000 0.901 182 A N 2.529 125.296 122.820 -0.089 0.000 2.507 182 A HA 0.301 4.633 4.320 0.020 0.000 0.235 182 A C 1.737 179.295 177.584 -0.043 0.000 1.070 182 A CA 0.491 52.489 52.037 -0.065 0.000 0.768 182 A CB -0.571 18.385 19.000 -0.073 0.000 1.011 182 A HN 0.597 nan 8.150 nan 0.000 0.502 183 A N 0.415 123.219 122.820 -0.027 0.000 2.019 183 A HA -0.120 4.212 4.320 0.020 0.000 0.219 183 A C 1.672 179.252 177.584 -0.007 0.000 1.164 183 A CA 1.777 53.809 52.037 -0.010 0.000 0.644 183 A CB -0.314 18.683 19.000 -0.004 0.000 0.805 183 A HN 0.846 nan 8.150 nan 0.000 0.449 184 Q N -0.540 119.249 119.800 -0.018 0.000 2.204 184 Q HA 0.426 4.778 4.340 0.020 0.000 0.209 184 Q C 0.268 176.252 176.000 -0.025 0.000 0.861 184 Q CA -0.099 55.695 55.803 -0.015 0.000 0.971 184 Q CB 0.353 29.082 28.738 -0.015 0.000 1.095 184 Q HN 0.591 nan 8.270 nan 0.000 0.486 185 A N 1.562 124.359 122.820 -0.038 0.000 2.462 185 A HA 0.039 4.371 4.320 0.020 0.000 0.243 185 A C -0.045 177.520 177.584 -0.032 0.000 1.076 185 A CA -0.115 51.890 52.037 -0.053 0.000 0.773 185 A CB 0.234 19.186 19.000 -0.080 0.000 1.010 185 A HN 0.323 nan 8.150 nan 0.000 0.493 186 E N 1.068 121.252 120.200 -0.026 0.000 2.344 186 E HA 0.303 4.665 4.350 0.020 0.000 0.270 186 E C -0.973 175.623 176.600 -0.007 0.000 1.021 186 E CA -0.476 55.919 56.400 -0.010 0.000 0.887 186 E CB 0.499 30.201 29.700 0.005 0.000 0.997 186 E HN 0.518 nan 8.360 nan 0.000 0.429 187 L N 6.212 127.419 121.223 -0.026 0.000 2.265 187 L HA 0.342 4.694 4.340 0.020 0.000 0.288 187 L C -1.245 175.587 176.870 -0.064 0.000 1.058 187 L CA -0.082 54.722 54.840 -0.061 0.000 0.809 187 L CB 0.743 42.721 42.059 -0.135 0.000 1.179 187 L HN 0.549 nan 8.230 nan 0.000 0.429 188 L N 4.276 125.463 121.223 -0.061 0.000 2.325 188 L HA 0.543 4.895 4.340 0.020 0.000 0.278 188 L C 0.023 176.832 176.870 -0.102 0.000 1.023 188 L CA -0.648 54.161 54.840 -0.052 0.000 0.811 188 L CB 1.800 43.849 42.059 -0.016 0.000 1.249 188 L HN 0.510 nan 8.230 nan 0.000 0.431 189 T N 3.383 117.893 114.554 -0.074 0.000 2.744 189 T HA 0.386 4.748 4.350 0.020 0.000 0.291 189 T C 0.997 175.667 174.700 -0.050 0.000 0.957 189 T CA -0.289 61.764 62.100 -0.078 0.000 1.002 189 T CB 1.033 69.879 68.868 -0.037 0.000 0.919 189 T HN 0.614 nan 8.240 nan 0.000 0.468 190 I N -0.279 120.252 120.570 -0.065 0.000 4.288 190 I HA 0.743 4.925 4.170 0.020 0.000 0.331 190 I C 0.471 176.578 176.117 -0.016 0.000 1.322 190 I CA -0.552 60.736 61.300 -0.019 0.000 1.149 190 I CB 0.459 38.443 38.000 -0.027 0.000 1.112 190 I HN 0.520 nan 8.210 nan 0.000 0.403 191 A N 0.472 123.267 122.820 -0.042 0.000 2.574 191 A HA 0.807 5.139 4.320 0.020 0.000 0.297 191 A C -0.810 176.763 177.584 -0.017 0.000 1.062 191 A CA -0.317 51.711 52.037 -0.016 0.000 0.686 191 A CB 1.791 20.774 19.000 -0.027 0.000 1.285 191 A HN 0.148 nan 8.150 nan 0.000 0.403 192 S N -0.094 115.595 115.700 -0.017 0.000 2.535 192 S HA 0.458 4.940 4.470 0.020 0.000 0.272 192 S C 0.260 174.800 174.600 -0.101 0.000 1.149 192 S CA -0.622 57.546 58.200 -0.053 0.000 0.888 192 S CB 1.118 64.297 63.200 -0.034 0.000 1.110 192 S HN 0.649 nan 8.310 nan 0.000 0.463 193 R N 2.220 122.606 120.500 -0.189 0.000 2.148 193 R HA 0.135 4.487 4.340 0.020 0.000 0.227 193 R C 1.786 177.983 176.300 -0.172 0.000 1.103 193 R CA 1.163 57.097 56.100 -0.276 0.000 0.983 193 R CB -1.111 28.954 30.300 -0.392 0.000 0.874 193 R HN 1.431 nan 8.270 nan 0.000 0.451 194 G N 1.304 110.033 108.800 -0.118 0.000 2.153 194 G HA2 -0.303 3.669 3.960 0.020 0.000 0.252 194 G HA3 -0.303 3.669 3.960 0.020 0.000 0.252 194 G C -0.201 174.650 174.900 -0.081 0.000 0.994 194 G CA 0.621 45.674 45.100 -0.079 0.000 0.698 194 G HN 0.423 nan 8.290 nan 0.000 0.521 195 E N -0.183 119.954 120.200 -0.105 0.000 2.249 195 E HA 0.613 4.975 4.350 0.020 0.000 0.263 195 E C -0.591 175.964 176.600 -0.075 0.000 0.950 195 E CA -0.875 55.472 56.400 -0.089 0.000 0.827 195 E CB 1.241 30.873 29.700 -0.114 0.000 1.220 195 E HN 0.203 nan 8.360 nan 0.000 0.411 196 E N 2.403 122.575 120.200 -0.047 0.000 2.199 196 E HA 0.300 4.662 4.350 0.020 0.000 0.265 196 E C -2.122 174.477 176.600 -0.001 0.000 0.882 196 E CA -1.818 54.560 56.400 -0.036 0.000 0.759 196 E CB 1.269 30.945 29.700 -0.039 0.000 1.148 196 E HN 0.408 nan 8.360 nan 0.000 0.412 197 P HA 0.132 nan 4.420 nan 0.000 0.270 197 P C -0.235 177.069 177.300 0.006 0.000 1.223 197 P CA -0.423 62.721 63.100 0.074 0.000 0.785 197 P CB 0.678 32.530 31.700 0.254 0.000 0.923 198 N N 0.475 119.121 118.700 -0.090 0.000 2.918 198 N HA 0.304 5.056 4.740 0.020 0.000 0.247 198 N C -0.682 174.376 175.510 -0.753 0.000 1.117 198 N CA -0.400 52.481 53.050 -0.282 0.000 1.005 198 N CB -0.560 37.829 38.487 -0.163 0.000 1.297 198 N HN 0.439 nan 8.380 nan 0.000 0.513 199 A N 4.081 126.432 122.820 -0.781 0.000 2.915 199 A HA 0.384 4.716 4.320 0.020 0.000 0.292 199 A C -0.036 177.136 177.584 -0.687 0.000 1.632 199 A CA -0.393 50.928 52.037 -1.194 0.000 1.337 199 A CB -0.698 17.856 19.000 -0.745 0.000 1.111 199 A HN 0.701 nan 8.150 nan 0.000 0.569 200 I N 1.572 121.778 120.570 -0.606 0.000 2.656 200 I HA 0.558 4.740 4.170 0.020 0.000 0.292 200 I C -0.683 175.432 176.117 -0.004 0.000 1.144 200 I CA -0.347 60.867 61.300 -0.142 0.000 1.038 200 I CB 1.850 39.804 38.000 -0.076 0.000 1.244 200 I HN 0.845 nan 8.210 nan 0.000 0.420 201 E N 5.892 126.174 120.200 0.135 0.000 2.377 201 E HA 0.609 4.971 4.350 0.020 0.000 0.266 201 E C -0.506 176.164 176.600 0.117 0.000 1.111 201 E CA -0.526 56.010 56.400 0.228 0.000 0.889 201 E CB 1.289 31.254 29.700 0.443 0.000 1.644 201 E HN 1.164 nan 8.360 nan 0.000 0.464 202 A N -0.120 122.769 122.820 0.115 0.000 2.667 202 A HA -0.094 4.238 4.320 0.020 0.000 0.298 202 A C -2.211 175.327 177.584 -0.078 0.000 1.483 202 A CA 0.683 52.614 52.037 -0.176 0.000 0.738 202 A CB -2.036 16.583 19.000 -0.635 0.000 1.067 202 A HN 0.477 nan 8.150 nan 0.000 0.451 203 P HA 0.554 nan 4.420 nan 0.000 0.272 203 P C -0.493 176.910 177.300 0.171 0.000 1.223 203 P CA 0.162 63.302 63.100 0.067 0.000 0.784 203 P CB 0.610 32.321 31.700 0.018 0.000 0.923 204 F N 2.306 122.294 119.950 0.063 0.000 2.630 204 F HA 0.468 5.007 4.527 0.020 0.000 0.325 204 F C -1.022 174.916 175.800 0.230 0.000 1.184 204 F CA -0.749 57.323 58.000 0.120 0.000 1.011 204 F CB 1.082 40.099 39.000 0.028 0.000 1.268 204 F HN 0.103 nan 8.300 nan 0.000 0.480 205 I N 6.865 127.521 120.570 0.143 0.000 2.404 205 I HA 0.660 4.842 4.170 0.020 0.000 0.293 205 I C -0.737 175.654 176.117 0.456 0.000 0.992 205 I CA -1.176 60.313 61.300 0.314 0.000 1.149 205 I CB 1.777 39.861 38.000 0.139 0.000 1.315 205 I HN 0.436 nan 8.210 nan 0.000 0.446 206 V N 2.844 123.148 119.914 0.650 0.000 3.040 206 V HA 0.600 4.732 4.120 0.020 0.000 0.312 206 V C -0.856 175.556 176.094 0.530 0.000 1.115 206 V CA -0.796 61.890 62.300 0.643 0.000 0.998 206 V CB 1.748 34.049 31.823 0.798 0.000 1.042 206 V HN 0.913 nan 8.190 nan 0.000 0.433 207 C N 3.404 122.884 119.300 0.300 0.000 2.351 207 C HA 0.872 5.344 4.460 0.020 0.000 0.326 207 C C -0.135 174.778 174.990 -0.129 0.000 1.272 207 C CA -0.272 58.739 59.018 -0.010 0.000 1.650 207 C CB 0.615 28.232 27.740 -0.204 0.000 2.257 207 C HN 1.176 nan 8.230 nan 0.000 0.505 208 R N 5.006 125.449 120.500 -0.095 0.000 2.533 208 R HA 0.299 4.651 4.340 0.020 0.000 0.288 208 R C -0.248 175.977 176.300 -0.125 0.000 1.039 208 R CA -0.250 55.681 56.100 -0.281 0.000 0.909 208 R CB 0.579 30.539 30.300 -0.567 0.000 1.195 208 R HN 0.960 nan 8.270 nan 0.000 0.438 209 N N 2.979 121.571 118.700 -0.180 0.000 2.707 209 N HA -0.232 4.520 4.740 0.020 0.000 0.253 209 N C 0.476 175.927 175.510 -0.098 0.000 0.998 209 N CA 1.550 54.537 53.050 -0.105 0.000 0.751 209 N CB -0.985 37.472 38.487 -0.050 0.000 0.920 209 N HN 1.113 nan 8.380 nan 0.000 0.539 210 G N -1.934 106.748 108.800 -0.196 0.000 2.159 210 G HA2 -0.353 3.619 3.960 0.020 0.000 0.256 210 G HA3 -0.353 3.619 3.960 0.020 0.000 0.256 210 G C -0.330 174.304 174.900 -0.443 0.000 0.977 210 G CA 0.613 45.534 45.100 -0.298 0.000 0.652 210 G HN 0.533 nan 8.290 nan 0.000 0.531 211 Y N -0.868 119.241 120.300 -0.317 0.000 2.485 211 Y HA 0.660 5.221 4.550 0.020 0.000 0.345 211 Y C 0.134 175.741 175.900 -0.487 0.000 0.998 211 Y CA -1.288 56.569 58.100 -0.405 0.000 1.059 211 Y CB 1.311 39.469 38.460 -0.504 0.000 1.234 211 Y HN 0.120 nan 8.280 nan 0.000 0.461 212 Y N 1.918 122.199 120.300 -0.032 0.000 2.313 212 Y HA 0.327 4.890 4.550 0.021 0.000 0.332 212 Y C -0.962 174.954 175.900 0.027 0.000 1.071 212 Y CA -0.667 57.490 58.100 0.094 0.000 1.169 212 Y CB 0.442 38.960 38.460 0.096 0.000 1.192 212 Y HN 0.420 nan 8.280 nan 0.000 0.487 213 Y N 3.662 124.194 120.300 0.387 0.000 2.331 213 Y HA 0.384 4.946 4.550 0.020 0.000 0.338 213 Y C -0.564 175.467 175.900 0.218 0.000 0.976 213 Y CA -1.040 57.203 58.100 0.239 0.000 1.137 213 Y CB 1.278 39.865 38.460 0.211 0.000 1.172 213 Y HN 0.440 nan 8.280 nan 0.000 0.478 214 L N 5.458 126.731 121.223 0.084 0.000 2.262 214 L HA 0.547 4.899 4.340 0.020 0.000 0.288 214 L C -1.571 175.228 176.870 -0.119 0.000 1.035 214 L CA -0.463 54.309 54.840 -0.114 0.000 0.820 214 L CB -0.472 41.193 42.059 -0.657 0.000 1.204 214 L HN 0.326 nan 8.230 nan 0.000 0.424 215 F N 5.181 125.172 119.950 0.068 0.000 2.394 215 F HA 0.650 5.188 4.527 0.019 0.000 0.340 215 F C 0.482 176.234 175.800 -0.081 0.000 1.105 215 F CA -0.276 57.716 58.000 -0.013 0.000 1.124 215 F CB 1.540 40.532 39.000 -0.013 0.000 1.145 215 F HN 0.420 nan 8.300 nan 0.000 0.505 216 V N -1.264 118.631 119.914 -0.032 0.000 3.160 216 V HA 0.752 4.885 4.120 0.020 0.000 0.310 216 V C -0.699 175.255 176.094 -0.233 0.000 1.181 216 V CA -0.944 61.297 62.300 -0.099 0.000 1.047 216 V CB 1.812 33.603 31.823 -0.054 0.000 1.068 216 V HN 0.569 nan 8.190 nan 0.000 0.441 217 S N 2.027 117.601 115.700 -0.210 0.000 2.454 217 S HA 0.812 5.294 4.470 0.020 0.000 0.306 217 S C -0.966 173.645 174.600 0.019 0.000 1.100 217 S CA -0.251 57.750 58.200 -0.332 0.000 1.087 217 S CB 0.836 63.588 63.200 -0.747 0.000 1.019 217 S HN 0.537 nan 8.310 nan 0.000 0.480 218 F N 2.637 122.477 119.950 -0.183 0.000 2.399 218 F HA 0.458 4.997 4.527 0.020 0.000 0.328 218 F C 1.160 176.914 175.800 -0.077 0.000 1.084 218 F CA -0.811 57.105 58.000 -0.140 0.000 1.053 218 F CB 0.317 39.236 39.000 -0.135 0.000 1.209 218 F HN 0.580 nan 8.300 nan 0.000 0.502 219 D N -0.109 120.223 120.400 -0.114 0.000 3.563 219 D HA -0.268 4.384 4.640 0.020 0.000 0.237 219 D C -1.146 174.942 176.300 -0.353 0.000 1.680 219 D CA 0.699 54.383 54.000 -0.527 0.000 1.151 219 D CB -0.798 39.859 40.800 -0.237 0.000 0.751 219 D HN 0.207 nan 8.370 nan 0.000 0.930 220 F N 1.244 121.367 119.950 0.287 0.000 2.426 220 F HA 0.415 4.953 4.527 0.018 0.000 0.348 220 F C 1.227 176.970 175.800 -0.096 0.000 1.124 220 F CA -1.011 57.084 58.000 0.158 0.000 1.008 220 F CB 1.030 40.100 39.000 0.116 0.000 1.139 220 F HN 0.602 nan 8.300 nan 0.000 0.452 221 C N -0.189 118.961 119.300 -0.250 0.000 2.560 221 C HA 0.484 4.956 4.460 0.020 0.000 0.334 221 C C 1.240 176.161 174.990 -0.115 0.000 1.404 221 C CA -0.792 57.952 59.018 -0.455 0.000 2.410 221 C CB 0.500 27.923 27.740 -0.528 0.000 2.268 221 C HN 1.084 nan 8.230 nan 0.000 0.673 222 C N -0.746 118.485 119.300 -0.114 0.000 4.456 222 C HA -0.106 4.366 4.460 0.020 0.000 0.288 222 C C 0.918 175.771 174.990 -0.228 0.000 1.374 222 C CA 1.073 60.007 59.018 -0.141 0.000 1.956 222 C CB -3.427 24.195 27.740 -0.198 0.000 1.255 222 C HN 1.012 nan 8.230 nan 0.000 0.788 223 R N -0.023 120.273 120.500 -0.339 0.000 2.629 223 R HA 0.433 4.785 4.340 0.020 0.000 0.408 223 R C 1.425 177.561 176.300 -0.272 0.000 1.057 223 R CA 0.506 56.467 56.100 -0.230 0.000 1.119 223 R CB 0.591 30.813 30.300 -0.130 0.000 1.403 223 R HN 0.759 nan 8.270 nan 0.000 0.576 224 G N 2.466 111.024 108.800 -0.403 0.000 2.611 224 G HA2 -0.396 3.576 3.960 0.020 0.000 0.301 224 G HA3 -0.396 3.576 3.960 0.020 0.000 0.301 224 G C 0.839 175.626 174.900 -0.189 0.000 1.233 224 G CA 0.513 45.486 45.100 -0.211 0.000 0.993 224 G HN 0.422 nan 8.290 nan 0.000 0.553 225 I N -1.211 119.334 120.570 -0.042 0.000 3.334 225 I HA 0.291 4.473 4.170 0.020 0.000 0.282 225 I C 1.635 177.741 176.117 -0.018 0.000 1.313 225 I CA 2.069 63.370 61.300 0.001 0.000 1.396 225 I CB -0.237 37.774 38.000 0.018 0.000 1.054 225 I HN 0.488 nan 8.210 nan 0.000 0.495 226 E N 1.225 121.391 120.200 -0.057 0.000 2.463 226 E HA 0.173 4.535 4.350 0.020 0.000 0.193 226 E C 0.318 176.900 176.600 -0.029 0.000 1.041 226 E CA -0.271 56.111 56.400 -0.030 0.000 0.879 226 E CB 0.425 30.105 29.700 -0.032 0.000 0.997 226 E HN 0.422 nan 8.360 nan 0.000 0.478 227 S N 0.806 116.440 115.700 -0.110 0.000 2.572 227 S HA 0.026 4.508 4.470 0.020 0.000 0.279 227 S C 1.058 175.712 174.600 0.089 0.000 1.341 227 S CA 0.159 58.306 58.200 -0.088 0.000 1.043 227 S CB 0.949 63.915 63.200 -0.389 0.000 0.887 227 S HN 0.339 nan 8.310 nan 0.000 0.516 228 T N -1.089 113.574 114.554 0.181 0.000 3.145 228 T HA 0.211 4.573 4.350 0.020 0.000 0.281 228 T C 0.064 174.911 174.700 0.246 0.000 1.003 228 T CA -0.410 61.811 62.100 0.202 0.000 0.901 228 T CB -0.265 68.735 68.868 0.219 0.000 1.112 228 T HN 0.430 nan 8.240 nan 0.000 0.535 229 Y N 3.324 123.703 120.300 0.131 0.000 2.903 229 Y HA 0.308 4.870 4.550 0.019 0.000 0.338 229 Y C 0.638 176.576 175.900 0.063 0.000 1.265 229 Y CA -0.490 57.676 58.100 0.110 0.000 1.532 229 Y CB 0.316 38.881 38.460 0.175 0.000 1.293 229 Y HN 0.328 nan 8.280 nan 0.000 0.609 230 K N 4.049 124.480 120.400 0.053 0.000 2.532 230 K HA 0.561 4.893 4.320 0.020 0.000 0.265 230 K C -1.524 174.916 176.600 -0.267 0.000 0.948 230 K CA -0.878 55.364 56.287 -0.074 0.000 0.842 230 K CB 2.155 34.650 32.500 -0.010 0.000 1.392 230 K HN 0.375 nan 8.250 nan 0.000 0.436 231 I N 1.846 122.248 120.570 -0.280 0.000 2.336 231 I HA 0.489 4.672 4.170 0.020 0.000 0.292 231 I C -0.346 175.557 176.117 -0.356 0.000 0.991 231 I CA -0.452 60.654 61.300 -0.323 0.000 1.227 231 I CB 1.629 39.480 38.000 -0.248 0.000 1.366 231 I HN 0.681 nan 8.210 nan 0.000 0.466 232 A N 5.826 128.350 122.820 -0.493 0.000 2.423 232 A HA 0.901 5.233 4.320 0.020 0.000 0.304 232 A C -1.313 176.057 177.584 -0.355 0.000 1.104 232 A CA -0.632 51.066 52.037 -0.564 0.000 0.757 232 A CB 2.220 20.494 19.000 -1.210 0.000 1.313 232 A HN 0.473 nan 8.150 nan 0.000 0.423 233 V N -0.161 119.592 119.914 -0.270 0.000 2.971 233 V HA 0.882 5.014 4.120 0.020 0.000 0.309 233 V C 0.062 176.157 176.094 0.001 0.000 1.130 233 V CA 0.558 62.709 62.300 -0.248 0.000 0.964 233 V CB 2.267 33.826 31.823 -0.440 0.000 1.029 233 V HN 1.780 nan 8.190 nan 0.000 0.427 234 G N 4.224 113.061 108.800 0.061 0.000 2.766 234 G HA2 0.857 4.829 3.960 0.020 0.000 0.288 234 G HA3 0.857 4.829 3.960 0.020 0.000 0.288 234 G C -1.396 173.615 174.900 0.185 0.000 1.408 234 G CA -0.822 44.430 45.100 0.254 0.000 0.852 234 G HN 1.072 nan 8.290 nan 0.000 0.487 235 R N -1.678 118.892 120.500 0.117 0.000 2.799 235 R HA 0.838 5.191 4.340 0.020 0.000 0.270 235 R C -1.575 174.633 176.300 -0.154 0.000 1.010 235 R CA -0.803 55.172 56.100 -0.209 0.000 0.916 235 R CB 1.818 31.489 30.300 -1.048 0.000 1.228 235 R HN 0.750 nan 8.270 nan 0.000 0.469 236 S N -0.496 115.058 115.700 -0.243 0.000 2.537 236 S HA 0.281 4.763 4.470 0.020 0.000 0.270 236 S C -0.114 174.428 174.600 -0.096 0.000 1.142 236 S CA -0.851 57.177 58.200 -0.287 0.000 0.870 236 S CB 2.016 64.688 63.200 -0.881 0.000 1.112 236 S HN 0.756 nan 8.310 nan 0.000 0.466 237 K N 0.976 121.286 120.400 -0.150 0.000 2.288 237 K HA 0.039 4.371 4.320 0.020 0.000 0.201 237 K C -0.407 176.162 176.600 -0.052 0.000 1.048 237 K CA 0.806 56.940 56.287 -0.257 0.000 0.956 237 K CB -0.030 32.261 32.500 -0.347 0.000 0.746 237 K HN 0.547 nan 8.250 nan 0.000 0.461 238 D N 0.143 120.466 120.400 -0.129 0.000 2.256 238 D HA 0.095 4.747 4.640 0.020 0.000 0.246 238 D C 0.604 176.646 176.300 -0.430 0.000 1.042 238 D CA -0.294 53.593 54.000 -0.188 0.000 0.841 238 D CB 2.027 42.706 40.800 -0.203 0.000 1.223 238 D HN -0.130 nan 8.370 nan 0.000 0.470 239 I N 1.241 121.357 120.570 -0.757 0.000 2.614 239 I HA -0.232 3.950 4.170 0.020 0.000 0.258 239 I C 1.789 177.510 176.117 -0.661 0.000 1.189 239 I CA 1.223 61.892 61.300 -1.051 0.000 1.462 239 I CB 0.217 37.263 38.000 -1.590 0.000 1.092 239 I HN 0.386 nan 8.210 nan 0.000 0.442 240 T N -1.648 112.573 114.554 -0.555 0.000 3.169 240 T HA 0.479 4.841 4.350 0.020 0.000 0.250 240 T C 0.828 175.410 174.700 -0.196 0.000 1.111 240 T CA 0.186 62.085 62.100 -0.334 0.000 1.010 240 T CB -0.351 68.365 68.868 -0.253 0.000 0.984 240 T HN 0.617 nan 8.240 nan 0.000 0.537 241 G N 2.091 110.676 108.800 -0.359 0.000 2.566 241 G HA2 0.077 4.049 3.960 0.020 0.000 0.599 241 G HA3 0.077 4.049 3.960 0.020 0.000 0.599 241 G C -3.084 171.666 174.900 -0.250 0.000 1.292 241 G CA -0.800 44.094 45.100 -0.345 0.000 0.922 241 G HN 0.353 nan 8.290 nan 0.000 0.514 242 P HA 0.449 nan 4.420 nan 0.000 0.281 242 P C -0.901 176.303 177.300 -0.159 0.000 1.252 242 P CA -0.111 62.931 63.100 -0.095 0.000 0.778 242 P CB 0.370 32.050 31.700 -0.033 0.000 0.895 243 Y N 1.510 121.795 120.300 -0.024 0.000 2.402 243 Y HA 0.252 4.814 4.550 0.020 0.000 0.333 243 Y C 0.945 176.860 175.900 0.025 0.000 1.076 243 Y CA 0.269 58.364 58.100 -0.008 0.000 1.299 243 Y CB 0.662 39.111 38.460 -0.019 0.000 1.197 243 Y HN 0.100 nan 8.280 nan 0.000 0.517 244 V N 3.696 123.708 119.914 0.164 0.000 2.823 244 V HA 0.295 4.427 4.120 0.020 0.000 0.312 244 V C -0.394 175.842 176.094 0.237 0.000 1.072 244 V CA -1.085 61.305 62.300 0.151 0.000 0.937 244 V CB 2.126 34.011 31.823 0.104 0.000 1.013 244 V HN 0.806 nan 8.190 nan 0.000 0.430 245 D N 2.200 122.687 120.400 0.144 0.000 2.511 245 D HA 0.254 4.906 4.640 0.020 0.000 0.276 245 D C 0.786 176.998 176.300 -0.147 0.000 1.220 245 D CA -0.554 53.472 54.000 0.044 0.000 1.077 245 D CB 0.730 41.503 40.800 -0.046 0.000 1.126 245 D HN 0.341 nan 8.370 nan 0.000 0.583 246 K N -0.963 119.061 120.400 -0.628 0.000 2.209 246 K HA -0.088 4.244 4.320 0.020 0.000 0.204 246 K C 1.194 177.633 176.600 -0.268 0.000 1.048 246 K CA 1.172 57.038 56.287 -0.702 0.000 0.940 246 K CB -0.347 31.643 32.500 -0.850 0.000 0.729 246 K HN 0.406 nan 8.250 nan 0.000 0.451 247 N N -0.720 117.872 118.700 -0.180 0.000 2.398 247 N HA 0.011 4.763 4.740 0.020 0.000 0.188 247 N C 0.563 176.051 175.510 -0.038 0.000 1.122 247 N CA 0.297 53.290 53.050 -0.095 0.000 0.866 247 N CB 0.882 39.319 38.487 -0.083 0.000 0.970 247 N HN 0.260 nan 8.380 nan 0.000 0.462 248 G N 0.367 109.161 108.800 -0.009 0.000 2.143 248 G HA2 -0.247 3.725 3.960 0.020 0.000 0.249 248 G HA3 -0.247 3.725 3.960 0.020 0.000 0.249 248 G C -0.102 174.812 174.900 0.023 0.000 0.981 248 G CA -0.140 44.975 45.100 0.025 0.000 0.665 248 G HN 0.140 nan 8.290 nan 0.000 0.528 249 V N 1.289 121.213 119.914 0.016 0.000 2.432 249 V HA 0.625 4.757 4.120 0.020 0.000 0.275 249 V C 1.214 177.334 176.094 0.043 0.000 1.043 249 V CA 0.177 62.489 62.300 0.020 0.000 0.925 249 V CB 1.545 33.372 31.823 0.008 0.000 0.985 249 V HN 0.616 nan 8.190 nan 0.000 0.466 250 S N 4.877 120.602 115.700 0.041 0.000 2.560 250 S HA 0.116 4.598 4.470 0.020 0.000 0.284 250 S C 1.238 175.877 174.600 0.065 0.000 1.327 250 S CA -0.258 57.976 58.200 0.057 0.000 1.055 250 S CB 0.309 63.532 63.200 0.039 0.000 0.868 250 S HN 0.662 nan 8.310 nan 0.000 0.506 251 M N 4.130 123.789 119.600 0.098 0.000 2.549 251 M HA -0.044 4.448 4.480 0.020 0.000 0.260 251 M C 1.374 177.708 176.300 0.057 0.000 1.076 251 M CA 0.805 56.162 55.300 0.096 0.000 1.090 251 M CB -0.218 32.449 32.600 0.110 0.000 1.418 251 M HN 0.632 nan 8.290 nan 0.000 0.486 252 M N -0.279 119.348 119.600 0.044 0.000 2.619 252 M HA -0.027 4.465 4.480 0.020 0.000 0.251 252 M C 0.799 177.098 176.300 -0.001 0.000 1.106 252 M CA 1.069 56.379 55.300 0.017 0.000 1.086 252 M CB -0.212 32.399 32.600 0.018 0.000 1.465 252 M HN 0.191 nan 8.290 nan 0.000 0.506 253 Q N -0.451 119.350 119.800 0.001 0.000 2.155 253 Q HA 0.383 4.735 4.340 0.020 0.000 0.273 253 Q C 0.990 176.972 176.000 -0.029 0.000 0.857 253 Q CA 0.222 56.016 55.803 -0.015 0.000 1.116 253 Q CB 0.382 29.116 28.738 -0.006 0.000 1.209 253 Q HN 0.623 nan 8.270 nan 0.000 0.460 254 G N 0.076 108.851 108.800 -0.042 0.000 2.179 254 G HA2 -0.260 3.712 3.960 0.020 0.000 0.260 254 G HA3 -0.260 3.712 3.960 0.020 0.000 0.260 254 G C 0.569 175.481 174.900 0.021 0.000 0.977 254 G CA -0.057 44.995 45.100 -0.080 0.000 0.641 254 G HN 0.584 nan 8.290 nan 0.000 0.533 255 G N -0.482 108.355 108.800 0.061 0.000 2.614 255 G HA2 0.686 4.658 3.960 0.020 0.000 0.239 255 G HA3 0.686 4.658 3.960 0.020 0.000 0.239 255 G C 0.569 175.585 174.900 0.193 0.000 1.240 255 G CA 0.661 45.819 45.100 0.096 0.000 0.842 255 G HN 1.864 nan 8.290 nan 0.000 0.584 256 G N -0.824 108.050 108.800 0.124 0.000 2.158 256 G HA2 0.403 4.375 3.960 0.020 0.000 0.238 256 G HA3 0.403 4.375 3.960 0.020 0.000 0.238 256 G C -0.615 174.254 174.900 -0.052 0.000 1.723 256 G CA -0.615 44.509 45.100 0.040 0.000 0.911 256 G HN 0.723 nan 8.290 nan 0.000 0.741 257 T N 3.705 118.181 114.554 -0.130 0.000 2.780 257 T HA 0.444 4.806 4.350 0.020 0.000 0.294 257 T C 1.050 175.645 174.700 -0.174 0.000 0.949 257 T CA -0.341 61.653 62.100 -0.178 0.000 1.074 257 T CB 0.695 69.386 68.868 -0.294 0.000 0.910 257 T HN 0.392 nan 8.240 nan 0.000 0.501 258 I N 4.792 125.275 120.570 -0.145 0.000 2.396 258 I HA 0.092 4.274 4.170 0.020 0.000 0.289 258 I C 0.998 177.046 176.117 -0.116 0.000 1.056 258 I CA -0.250 60.962 61.300 -0.148 0.000 1.365 258 I CB 0.793 38.739 38.000 -0.089 0.000 1.407 258 I HN 0.568 nan 8.210 nan 0.000 0.509 259 L N 5.164 126.312 121.223 -0.124 0.000 2.298 259 L HA 0.271 4.623 4.340 0.020 0.000 0.209 259 L C 0.188 177.005 176.870 -0.089 0.000 1.084 259 L CA 1.420 56.208 54.840 -0.087 0.000 0.816 259 L CB 0.095 42.113 42.059 -0.067 0.000 0.967 259 L HN 0.656 nan 8.230 nan 0.000 0.460 260 D N -1.082 119.253 120.400 -0.107 0.000 2.931 260 D HA 0.188 4.840 4.640 0.020 0.000 0.215 260 D C -0.529 175.729 176.300 -0.071 0.000 1.297 260 D CA -0.030 53.917 54.000 -0.088 0.000 0.892 260 D CB 1.179 41.906 40.800 -0.123 0.000 1.642 260 D HN 0.382 nan 8.370 nan 0.000 0.560 261 E N 2.395 122.580 120.200 -0.025 0.000 2.660 261 E HA 0.488 4.850 4.350 0.020 0.000 0.216 261 E C 0.959 177.590 176.600 0.052 0.000 0.986 261 E CA -0.423 55.985 56.400 0.013 0.000 1.037 261 E CB 0.635 30.349 29.700 0.023 0.000 1.041 261 E HN 0.629 nan 8.360 nan 0.000 0.480 262 G N 1.849 110.680 108.800 0.051 0.000 2.725 262 G HA2 -0.208 3.764 3.960 0.020 0.000 0.220 262 G HA3 -0.208 3.764 3.960 0.020 0.000 0.220 262 G C -0.555 174.404 174.900 0.099 0.000 1.357 262 G CA -0.206 44.959 45.100 0.109 0.000 0.866 262 G HN 0.591 nan 8.290 nan 0.000 0.548 263 N N -2.631 116.142 118.700 0.122 0.000 3.526 263 N HA 0.456 5.208 4.740 0.020 0.000 0.328 263 N C 0.010 175.557 175.510 0.061 0.000 1.601 263 N CA 0.163 53.261 53.050 0.081 0.000 0.834 263 N CB 0.071 38.606 38.487 0.080 0.000 1.983 263 N HN 0.311 nan 8.380 nan 0.000 0.579 264 D N -1.191 119.222 120.400 0.022 0.000 2.363 264 D HA 0.026 4.678 4.640 0.020 0.000 0.226 264 D C 0.890 177.158 176.300 -0.054 0.000 1.020 264 D CA 0.418 54.415 54.000 -0.005 0.000 0.892 264 D CB 0.365 41.158 40.800 -0.012 0.000 0.900 264 D HN 0.367 nan 8.370 nan 0.000 0.531 265 R N -0.782 119.663 120.500 -0.093 0.000 2.140 265 R HA 0.047 4.399 4.340 0.020 0.000 0.200 265 R C -0.279 175.785 176.300 -0.393 0.000 1.069 265 R CA 0.214 56.141 56.100 -0.288 0.000 1.088 265 R CB 0.333 30.412 30.300 -0.368 0.000 1.012 265 R HN 0.016 nan 8.270 nan 0.000 0.500 266 W N 2.388 123.700 121.300 0.020 0.000 2.294 266 W HA 0.439 5.111 4.660 0.020 0.000 0.314 266 W C -0.458 176.095 176.519 0.058 0.000 1.044 266 W CA -0.864 56.496 57.345 0.025 0.000 1.284 266 W CB 1.039 30.494 29.460 -0.008 0.000 1.231 266 W HN -0.122 nan 8.180 nan 0.000 0.419 267 I N 3.148 123.932 120.570 0.358 0.000 2.385 267 I HA 0.336 4.518 4.170 0.020 0.000 0.294 267 I C 1.206 177.560 176.117 0.396 0.000 0.988 267 I CA -0.671 60.804 61.300 0.291 0.000 1.265 267 I CB 0.640 38.774 38.000 0.224 0.000 1.388 267 I HN 0.794 nan 8.210 nan 0.000 0.480 268 G N 6.749 115.740 108.800 0.318 0.000 2.350 268 G HA2 -0.153 3.819 3.960 0.020 0.000 0.298 268 G HA3 -0.153 3.819 3.960 0.020 0.000 0.298 268 G C -2.370 172.779 174.900 0.414 0.000 1.037 268 G CA -0.687 44.662 45.100 0.415 0.000 1.074 268 G HN 0.473 nan 8.290 nan 0.000 0.511 269 P HA 0.522 nan 4.420 nan 0.000 0.271 269 P C 0.711 177.908 177.300 -0.172 0.000 1.216 269 P CA 1.062 64.126 63.100 -0.060 0.000 0.776 269 P CB 1.646 33.270 31.700 -0.126 0.000 0.881 270 G N 0.739 109.288 108.800 -0.418 0.000 2.340 270 G HA2 0.318 4.290 3.960 0.020 0.000 0.299 270 G HA3 0.318 4.290 3.960 0.020 0.000 0.299 270 G C -1.312 173.205 174.900 -0.638 0.000 1.291 270 G CA -0.624 44.055 45.100 -0.701 0.000 0.841 270 G HN 0.656 nan 8.290 nan 0.000 0.500 271 H N -1.301 117.413 119.070 -0.592 0.000 2.740 271 H HA -0.134 4.433 4.556 0.019 0.000 0.327 271 H C 0.687 175.871 175.328 -0.241 0.000 1.077 271 H CA 0.713 56.629 56.048 -0.219 0.000 1.088 271 H CB -1.389 28.411 29.762 0.064 0.000 1.619 271 H HN 1.206 nan 8.280 nan 0.000 0.386 272 C N 1.500 120.640 119.300 -0.267 0.000 2.354 272 C HA 1.001 5.473 4.460 0.020 0.000 0.381 272 C C 0.520 175.212 174.990 -0.497 0.000 1.240 272 C CA -0.026 58.774 59.018 -0.364 0.000 2.089 272 C CB 1.457 28.925 27.740 -0.454 0.000 2.234 272 C HN 1.047 nan 8.230 nan 0.000 0.544 273 A N 0.303 122.612 122.820 -0.852 0.000 2.572 273 A HA 0.797 5.129 4.320 0.020 0.000 0.295 273 A C -1.411 175.197 177.584 -1.627 0.000 1.072 273 A CA -0.427 50.583 52.037 -1.711 0.000 0.691 273 A CB 1.426 19.819 19.000 -1.012 0.000 1.291 273 A HN 1.457 nan 8.150 nan 0.000 0.404 274 V N 1.846 120.582 119.914 -1.963 0.000 2.577 274 V HA 0.606 4.738 4.120 0.020 0.000 0.303 274 V C -1.511 173.974 176.094 -1.015 0.000 1.042 274 V CA -0.368 61.206 62.300 -1.210 0.000 0.872 274 V CB 1.296 32.539 31.823 -0.966 0.000 0.998 274 V HN 0.808 nan 8.190 nan 0.000 0.423 275 Y N 3.569 123.573 120.300 -0.493 0.000 2.576 275 Y HA 0.794 5.356 4.550 0.020 0.000 0.346 275 Y C -0.586 175.093 175.900 -0.368 0.000 1.018 275 Y CA -1.298 56.661 58.100 -0.234 0.000 1.050 275 Y CB 2.029 40.272 38.460 -0.362 0.000 1.280 275 Y HN 0.499 nan 8.280 nan 0.000 0.474 276 F N 0.120 120.290 119.950 0.366 0.000 2.577 276 F HA 0.648 5.187 4.527 0.020 0.000 0.318 276 F C -0.124 175.748 175.800 0.121 0.000 1.065 276 F CA -0.840 57.314 58.000 0.256 0.000 0.929 276 F CB 2.387 41.458 39.000 0.119 0.000 1.237 276 F HN 0.266 nan 8.300 nan 0.000 0.468 277 S N 1.385 117.061 115.700 -0.040 0.000 2.776 277 S HA 0.598 5.080 4.470 0.020 0.000 0.284 277 S C 0.088 174.581 174.600 -0.179 0.000 1.160 277 S CA 0.146 58.178 58.200 -0.281 0.000 1.051 277 S CB 0.435 63.091 63.200 -0.906 0.000 1.037 277 S HN 1.371 nan 8.310 nan 0.000 0.485 278 G N 2.976 111.741 108.800 -0.059 0.000 2.583 278 G HA2 -0.290 3.682 3.960 0.020 0.000 0.292 278 G HA3 -0.290 3.682 3.960 0.020 0.000 0.292 278 G C 0.877 175.766 174.900 -0.019 0.000 1.203 278 G CA 0.843 45.916 45.100 -0.045 0.000 0.987 278 G HN 1.815 nan 8.290 nan 0.000 0.554 279 V N -0.866 119.033 119.914 -0.025 0.000 3.647 279 V HA 0.540 4.672 4.120 0.020 0.000 0.279 279 V C 1.423 177.514 176.094 -0.005 0.000 1.314 279 V CA 1.172 63.482 62.300 0.018 0.000 1.125 279 V CB -0.385 31.464 31.823 0.043 0.000 0.907 279 V HN 1.837 nan 8.190 nan 0.000 0.434 280 S N 0.826 116.387 115.700 -0.231 0.000 2.603 280 S HA 0.805 5.287 4.470 0.020 0.000 0.268 280 S C -0.097 174.406 174.600 -0.162 0.000 1.317 280 S CA 0.230 57.991 58.200 -0.731 0.000 1.012 280 S CB 1.556 64.272 63.200 -0.806 0.000 0.926 280 S HN 1.580 nan 8.310 nan 0.000 0.539 281 A N 1.449 124.184 122.820 -0.141 0.000 2.587 281 A HA 0.777 5.109 4.320 0.020 0.000 0.293 281 A C -0.570 176.895 177.584 -0.199 0.000 1.087 281 A CA -1.081 50.909 52.037 -0.079 0.000 0.692 281 A CB 1.063 19.951 19.000 -0.186 0.000 1.291 281 A HN 1.384 nan 8.150 nan 0.000 0.407 282 I N -0.973 119.263 120.570 -0.556 0.000 2.689 282 I HA 0.806 4.988 4.170 0.020 0.000 0.299 282 I C -1.197 174.479 176.117 -0.735 0.000 1.059 282 I CA -1.105 59.724 61.300 -0.785 0.000 1.055 282 I CB 1.842 39.117 38.000 -1.208 0.000 1.243 282 I HN 0.545 nan 8.210 nan 0.000 0.425 283 L N 5.733 126.529 121.223 -0.711 0.000 2.295 283 L HA 0.656 5.008 4.340 0.020 0.000 0.285 283 L C -0.777 175.715 176.870 -0.630 0.000 1.035 283 L CA -0.227 54.203 54.840 -0.683 0.000 0.806 283 L CB 1.562 43.264 42.059 -0.593 0.000 1.214 283 L HN 0.531 nan 8.230 nan 0.000 0.426 284 V N 6.247 125.812 119.914 -0.582 0.000 2.555 284 V HA 0.675 4.807 4.120 0.020 0.000 0.302 284 V C -0.364 175.476 176.094 -0.422 0.000 1.038 284 V CA -0.647 61.381 62.300 -0.454 0.000 0.887 284 V CB 1.635 33.277 31.823 -0.301 0.000 0.991 284 V HN 1.008 nan 8.190 nan 0.000 0.434 285 N N 1.836 120.302 118.700 -0.391 0.000 3.179 285 N HA 0.363 5.115 4.740 0.020 0.000 0.250 285 N C -1.537 173.749 175.510 -0.372 0.000 1.507 285 N CA -0.762 52.058 53.050 -0.384 0.000 0.883 285 N CB 1.913 40.137 38.487 -0.439 0.000 1.435 285 N HN 0.772 nan 8.380 nan 0.000 0.532 286 H N -1.566 117.284 119.070 -0.367 0.000 2.651 286 H HA 0.885 5.453 4.556 0.019 0.000 0.353 286 H C -1.347 173.696 175.328 -0.474 0.000 1.178 286 H CA -0.906 54.849 56.048 -0.489 0.000 1.224 286 H CB 2.051 31.451 29.762 -0.604 0.000 1.702 286 H HN 0.878 nan 8.280 nan 0.000 0.550 287 A N 1.289 123.897 122.820 -0.353 0.000 2.606 287 A HA 0.484 4.816 4.320 0.020 0.000 0.293 287 A C -2.100 175.405 177.584 -0.133 0.000 1.082 287 A CA -0.850 51.056 52.037 -0.217 0.000 0.685 287 A CB 1.238 20.133 19.000 -0.174 0.000 1.284 287 A HN 0.617 nan 8.150 nan 0.000 0.408 288 Y N 0.996 121.466 120.300 0.283 0.000 2.341 288 Y HA 0.363 4.924 4.550 0.020 0.000 0.340 288 Y C 0.294 176.358 175.900 0.274 0.000 0.997 288 Y CA -0.254 57.979 58.100 0.221 0.000 1.149 288 Y CB 1.160 39.708 38.460 0.146 0.000 1.171 288 Y HN 0.640 nan 8.280 nan 0.000 0.494 289 D N 2.851 123.439 120.400 0.313 0.000 2.352 289 D HA 0.196 4.848 4.640 0.020 0.000 0.245 289 D C 0.794 177.070 176.300 -0.039 0.000 1.224 289 D CA 0.131 54.158 54.000 0.046 0.000 0.879 289 D CB 1.361 42.193 40.800 0.054 0.000 1.057 289 D HN 0.740 nan 8.370 nan 0.000 0.491 290 A N 4.274 127.022 122.820 -0.120 0.000 2.121 290 A HA -0.073 4.259 4.320 0.020 0.000 0.218 290 A C 2.024 179.547 177.584 -0.102 0.000 1.154 290 A CA 0.705 52.695 52.037 -0.078 0.000 0.679 290 A CB -0.197 18.749 19.000 -0.090 0.000 0.795 290 A HN 0.705 nan 8.150 nan 0.000 0.458 291 L N -1.901 119.222 121.223 -0.167 0.000 2.592 291 L HA 0.171 4.523 4.340 0.020 0.000 0.227 291 L C 1.165 177.995 176.870 -0.067 0.000 1.127 291 L CA 0.525 55.291 54.840 -0.124 0.000 0.884 291 L CB 0.128 42.084 42.059 -0.171 0.000 1.065 291 L HN 0.272 nan 8.230 nan 0.000 0.457 292 K N 0.829 121.204 120.400 -0.040 0.000 3.301 292 K HA 0.158 4.490 4.320 0.020 0.000 0.170 292 K C -0.286 176.342 176.600 0.047 0.000 1.061 292 K CA -0.176 56.119 56.287 0.013 0.000 0.807 292 K CB 0.121 32.642 32.500 0.036 0.000 0.889 292 K HN 0.004 nan 8.250 nan 0.000 0.564 293 N N 0.677 119.397 118.700 0.035 0.000 2.741 293 N HA -0.198 4.554 4.740 0.020 0.000 0.250 293 N C 0.450 176.005 175.510 0.075 0.000 1.115 293 N CA 1.351 54.430 53.050 0.049 0.000 0.724 293 N CB -1.282 37.240 38.487 0.058 0.000 1.090 293 N HN 0.849 nan 8.380 nan 0.000 0.558 294 G N -0.263 108.589 108.800 0.088 0.000 2.168 294 G HA2 -0.349 3.623 3.960 0.020 0.000 0.257 294 G HA3 -0.349 3.623 3.960 0.020 0.000 0.257 294 G C -0.072 174.964 174.900 0.226 0.000 0.997 294 G CA 0.798 45.991 45.100 0.154 0.000 0.708 294 G HN 0.651 nan 8.290 nan 0.000 0.520 295 E N 1.579 121.876 120.200 0.162 0.000 2.384 295 E HA 0.316 4.679 4.350 0.020 0.000 0.266 295 E C -1.966 174.603 176.600 -0.052 0.000 1.012 295 E CA -1.285 55.186 56.400 0.119 0.000 0.901 295 E CB 0.921 30.722 29.700 0.169 0.000 0.967 295 E HN 0.255 nan 8.360 nan 0.000 0.435 296 P HA 0.049 nan 4.420 nan 0.000 0.276 296 P C -0.921 175.940 177.300 -0.732 0.000 1.235 296 P CA -0.223 62.459 63.100 -0.698 0.000 0.772 296 P CB 1.032 32.164 31.700 -0.947 0.000 0.871 297 T N 3.636 117.920 114.554 -0.449 0.000 2.886 297 T HA 0.278 4.640 4.350 0.020 0.000 0.292 297 T C -0.135 174.328 174.700 -0.395 0.000 1.012 297 T CA -0.615 61.295 62.100 -0.318 0.000 0.982 297 T CB 1.110 69.948 68.868 -0.050 0.000 1.018 297 T HN 0.211 nan 8.240 nan 0.000 0.451 298 L N 3.503 124.509 121.223 -0.362 0.000 2.499 298 L HA 0.223 4.575 4.340 0.020 0.000 0.273 298 L C -0.144 176.475 176.870 -0.418 0.000 1.195 298 L CA 0.909 55.517 54.840 -0.385 0.000 0.882 298 L CB 0.052 41.869 42.059 -0.403 0.000 1.133 298 L HN 0.607 nan 8.230 nan 0.000 0.483 299 Q N 5.980 125.510 119.800 -0.450 0.000 2.356 299 Q HA 0.615 4.967 4.340 0.020 0.000 0.270 299 Q C -1.344 174.399 176.000 -0.430 0.000 1.058 299 Q CA -0.563 54.956 55.803 -0.472 0.000 0.802 299 Q CB 2.576 30.964 28.738 -0.584 0.000 1.303 299 Q HN 0.598 nan 8.270 nan 0.000 0.444 300 I N 2.215 122.543 120.570 -0.405 0.000 2.478 300 I HA 0.518 4.700 4.170 0.020 0.000 0.287 300 I C -0.693 175.035 176.117 -0.649 0.000 1.042 300 I CA -0.561 60.395 61.300 -0.574 0.000 1.067 300 I CB 1.777 39.406 38.000 -0.617 0.000 1.233 300 I HN 0.382 nan 8.210 nan 0.000 0.431 301 R N 5.990 126.049 120.500 -0.735 0.000 2.725 301 R HA 0.502 4.854 4.340 0.020 0.000 0.277 301 R C -2.812 173.071 176.300 -0.696 0.000 0.987 301 R CA -1.873 53.869 56.100 -0.598 0.000 0.901 301 R CB 2.339 32.402 30.300 -0.396 0.000 1.207 301 R HN 0.242 nan 8.270 nan 0.000 0.463 302 P HA -0.006 nan 4.420 nan 0.000 0.268 302 P C -1.042 175.799 177.300 -0.765 0.000 1.204 302 P CA -0.216 62.581 63.100 -0.506 0.000 0.768 302 P CB 0.658 32.153 31.700 -0.341 0.000 0.842 303 L N 5.188 126.016 121.223 -0.658 0.000 2.319 303 L HA 0.420 4.772 4.340 0.020 0.000 0.281 303 L C -0.880 175.546 176.870 -0.740 0.000 1.005 303 L CA -0.819 53.579 54.840 -0.737 0.000 0.828 303 L CB 0.415 42.098 42.059 -0.626 0.000 1.227 303 L HN 0.231 nan 8.230 nan 0.000 0.415 304 Y N 2.873 122.739 120.300 -0.723 0.000 2.458 304 Y HA 0.576 5.138 4.550 0.020 0.000 0.322 304 Y C -0.882 174.473 175.900 -0.909 0.000 1.259 304 Y CA -0.158 57.491 58.100 -0.752 0.000 1.302 304 Y CB 1.250 38.989 38.460 -1.201 0.000 1.314 304 Y HN 0.499 nan 8.280 nan 0.000 0.509 305 W N 1.254 122.576 121.300 0.037 0.000 2.900 305 W HA 0.292 4.964 4.660 0.019 0.000 0.336 305 W C -0.993 175.753 176.519 0.379 0.000 1.064 305 W CA -0.910 56.554 57.345 0.198 0.000 1.237 305 W CB 1.040 30.585 29.460 0.141 0.000 1.391 305 W HN 0.481 nan 8.180 nan 0.000 0.468 306 D N 0.014 120.797 120.400 0.637 0.000 2.447 306 D HA 0.071 4.723 4.640 0.020 0.000 0.265 306 D C 0.637 177.134 176.300 0.328 0.000 1.250 306 D CA -0.077 54.187 54.000 0.440 0.000 1.046 306 D CB 0.846 41.809 40.800 0.270 0.000 1.095 306 D HN 0.283 nan 8.370 nan 0.000 0.555 307 D N -1.140 119.393 120.400 0.221 0.000 2.363 307 D HA -0.037 4.615 4.640 0.020 0.000 0.226 307 D C 0.586 176.992 176.300 0.176 0.000 1.020 307 D CA 0.522 54.629 54.000 0.178 0.000 0.892 307 D CB 0.142 41.017 40.800 0.126 0.000 0.900 307 D HN 0.400 nan 8.370 nan 0.000 0.531 308 E N -0.668 119.665 120.200 0.222 0.000 2.479 308 E HA 0.254 4.616 4.350 0.020 0.000 0.193 308 E C 1.424 178.123 176.600 0.166 0.000 1.049 308 E CA 0.251 56.789 56.400 0.231 0.000 0.870 308 E CB 0.463 30.368 29.700 0.342 0.000 0.944 308 E HN 0.185 nan 8.360 nan 0.000 0.492 309 G N -0.186 108.738 108.800 0.206 0.000 2.176 309 G HA2 -0.232 3.740 3.960 0.020 0.000 0.232 309 G HA3 -0.232 3.740 3.960 0.020 0.000 0.232 309 G C -0.408 174.594 174.900 0.170 0.000 0.986 309 G CA -0.381 44.796 45.100 0.129 0.000 0.643 309 G HN 0.164 nan 8.290 nan 0.000 0.522 310 W N 2.269 123.765 121.300 0.325 0.000 2.365 310 W HA 0.579 5.250 4.660 0.019 0.000 0.316 310 W C -1.569 175.039 176.519 0.147 0.000 1.164 310 W CA -2.132 55.366 57.345 0.254 0.000 1.204 310 W CB 1.154 30.695 29.460 0.135 0.000 1.213 310 W HN -0.038 nan 8.180 nan 0.000 0.539 311 P HA 0.181 nan 4.420 nan 0.000 0.277 311 P C -1.461 175.786 177.300 -0.089 0.000 1.240 311 P CA -0.020 62.739 63.100 -0.568 0.000 0.798 311 P CB 1.097 32.162 31.700 -1.058 0.000 0.979 312 Y N -0.962 119.163 120.300 -0.291 0.000 2.581 312 Y HA 0.621 5.183 4.550 0.020 0.000 0.337 312 Y C -1.574 174.260 175.900 -0.109 0.000 1.108 312 Y CA -1.456 56.564 58.100 -0.133 0.000 1.033 312 Y CB 0.541 38.976 38.460 -0.042 0.000 1.318 312 Y HN 0.100 nan 8.280 nan 0.000 0.459 313 L N 3.041 124.273 121.223 0.015 0.000 2.399 313 L HA 0.740 5.092 4.340 0.020 0.000 0.265 313 L C 0.455 177.448 176.870 0.205 0.000 1.089 313 L CA -0.560 54.269 54.840 -0.018 0.000 0.802 313 L CB 1.753 43.769 42.059 -0.073 0.000 1.180 313 L HN 0.938 nan 8.230 nan 0.000 0.454 314 S N 0.632 116.462 115.700 0.217 0.000 2.841 314 S HA 0.567 5.049 4.470 0.020 0.000 0.318 314 S C 0.071 174.736 174.600 0.108 0.000 1.127 314 S CA -0.266 58.045 58.200 0.184 0.000 0.883 314 S CB 1.340 64.636 63.200 0.159 0.000 1.271 314 S HN 0.603 nan 8.310 nan 0.000 0.567 315 V N 0.000 119.962 119.914 0.080 0.000 2.409 315 V HA 0.000 4.132 4.120 0.020 0.000 0.244 315 V CA 0.000 62.337 62.300 0.062 0.000 1.235 315 V CB 0.000 31.852 31.823 0.049 0.000 1.184 315 V HN 0.000 nan 8.190 nan 0.000 0.556