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 3d61_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 NYNAIAPNVV 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 0.000 175.973 176.094 -0.201 0.000 1.182 2 V CA 0.000 62.166 62.300 -0.222 0.000 1.235 2 V CB 0.000 31.623 31.823 -0.333 0.000 1.184 3 H N 2.719 121.744 119.070 -0.075 0.000 2.422 3 H HA -0.159 4.406 4.556 0.014 0.000 0.298 3 H C 1.471 176.863 175.328 0.107 0.000 1.098 3 H CA 2.650 58.723 56.048 0.042 0.000 1.315 3 H CB -0.319 29.481 29.762 0.064 0.000 1.382 3 H HN 0.686 nan 8.280 nan 0.000 0.523 4 F N -0.859 118.782 119.950 -0.515 0.000 2.789 4 F HA 0.294 4.830 4.527 0.015 0.000 0.300 4 F C 0.239 176.154 175.800 0.191 0.000 1.132 4 F CA -0.285 57.586 58.000 -0.214 0.000 1.404 4 F CB -0.511 38.166 39.000 -0.538 0.000 1.114 4 F HN 0.218 nan 8.300 nan 0.000 0.584 5 H N 1.287 120.305 119.070 -0.087 0.000 2.439 5 H HA 0.317 4.882 4.556 0.014 0.000 0.230 5 H C -2.658 172.784 175.328 0.190 0.000 1.420 5 H CA -2.408 53.752 56.048 0.186 0.000 1.305 5 H CB 0.364 30.356 29.762 0.382 0.000 1.667 5 H HN -0.030 nan 8.280 nan 0.000 0.515 6 P HA -0.012 nan 4.420 nan 0.000 0.271 6 P C -0.372 176.772 177.300 -0.260 0.000 1.220 6 P CA 0.458 63.584 63.100 0.044 0.000 0.768 6 P CB 0.579 32.301 31.700 0.037 0.000 0.848 7 F N 0.770 120.725 119.950 0.010 0.000 2.938 7 F HA 0.253 4.789 4.527 0.014 0.000 0.370 7 F C 1.601 177.337 175.800 -0.107 0.000 0.981 7 F CA -0.037 57.917 58.000 -0.077 0.000 1.108 7 F CB -0.382 38.646 39.000 0.047 0.000 1.086 7 F HN 0.345 nan 8.300 nan 0.000 0.569 8 G N 1.947 110.806 108.800 0.098 0.000 2.886 8 G HA2 -0.117 3.851 3.960 0.014 0.000 0.276 8 G HA3 -0.117 3.851 3.960 0.014 0.000 0.276 8 G C 0.238 175.138 174.900 -0.001 0.000 0.382 8 G CA 0.710 45.830 45.100 0.032 0.000 1.168 8 G HN 0.537 nan 8.290 nan 0.000 0.205 9 N N -1.793 116.897 118.700 -0.016 0.000 2.929 9 N HA -0.113 4.636 4.740 0.014 0.000 0.249 9 N C -0.449 175.053 175.510 -0.013 0.000 1.095 9 N CA 1.125 54.167 53.050 -0.013 0.000 0.670 9 N CB -1.473 37.014 38.487 0.000 0.000 0.968 9 N HN 1.558 nan 8.380 nan 0.000 0.564 10 V N 0.391 120.264 119.914 -0.067 0.000 2.915 10 V HA 0.351 4.480 4.120 0.014 0.000 0.273 10 V C -1.372 174.576 176.094 -0.243 0.000 1.538 10 V CA -0.940 61.314 62.300 -0.076 0.000 0.946 10 V CB 2.030 33.868 31.823 0.025 0.000 1.183 10 V HN 0.434 nan 8.190 nan 0.000 0.446 11 N N 5.599 124.225 118.700 -0.123 0.000 2.558 11 N HA 0.372 5.121 4.740 0.014 0.000 0.242 11 N C 0.332 175.859 175.510 0.030 0.000 0.979 11 N CA -0.607 52.366 53.050 -0.128 0.000 0.931 11 N CB 0.676 39.165 38.487 0.004 0.000 1.122 11 N HN 0.601 nan 8.380 nan 0.000 0.508 12 F N 2.011 122.001 119.950 0.066 0.000 2.250 12 F HA -0.158 4.378 4.527 0.015 0.000 0.301 12 F C 1.253 177.262 175.800 0.348 0.000 1.077 12 F CA 0.762 58.917 58.000 0.258 0.000 1.348 12 F CB -0.556 38.479 39.000 0.058 0.000 1.040 12 F HN 0.637 nan 8.300 nan 0.000 0.509 13 Y N 0.112 120.625 120.300 0.354 0.000 2.439 13 Y HA -0.083 4.475 4.550 0.014 0.000 0.292 13 Y C 1.961 178.003 175.900 0.237 0.000 1.130 13 Y CA 0.389 58.654 58.100 0.275 0.000 1.254 13 Y CB -1.149 37.453 38.460 0.237 0.000 1.000 13 Y HN 0.266 nan 8.280 nan 0.000 0.554 14 E N -0.785 119.609 120.200 0.323 0.000 2.452 14 E HA 0.093 4.452 4.350 0.014 0.000 0.197 14 E C 0.308 176.963 176.600 0.090 0.000 1.022 14 E CA -0.042 56.469 56.400 0.185 0.000 0.890 14 E CB 0.157 29.935 29.700 0.129 0.000 0.918 14 E HN 0.329 nan 8.360 nan 0.000 0.496 15 M N 1.215 120.850 119.600 0.059 0.000 2.255 15 M HA 0.095 4.584 4.480 0.014 0.000 0.336 15 M C -0.105 176.003 176.300 -0.319 0.000 1.135 15 M CA -0.265 54.892 55.300 -0.237 0.000 1.145 15 M CB 0.655 32.912 32.600 -0.572 0.000 1.473 15 M HN -0.212 nan 8.290 nan 0.000 0.462 16 D N 0.877 121.047 120.400 -0.384 0.000 2.359 16 D HA 0.189 4.838 4.640 0.014 0.000 0.230 16 D C -1.142 174.944 176.300 -0.357 0.000 1.118 16 D CA -0.175 53.687 54.000 -0.230 0.000 0.844 16 D CB 0.437 41.158 40.800 -0.131 0.000 1.059 16 D HN 0.392 nan 8.370 nan 0.000 0.493 17 W N 3.061 124.353 121.300 -0.013 0.000 2.676 17 W HA 0.249 4.918 4.660 0.015 0.000 0.430 17 W C 0.268 176.757 176.519 -0.052 0.000 0.690 17 W CA -0.644 56.674 57.345 -0.045 0.000 2.297 17 W CB 0.294 29.719 29.460 -0.059 0.000 1.361 17 W HN 0.253 nan 8.180 nan 0.000 0.800 18 S N 2.072 117.814 115.700 0.071 0.000 3.363 18 S HA 0.263 4.741 4.470 0.014 0.000 0.267 18 S C 0.487 175.078 174.600 -0.015 0.000 1.288 18 S CA -0.571 57.652 58.200 0.039 0.000 0.948 18 S CB -0.364 62.841 63.200 0.009 0.000 1.397 18 S HN 0.107 nan 8.310 nan 0.000 0.493 19 L N 2.964 124.213 121.223 0.045 0.000 2.529 19 L HA 0.139 4.487 4.340 0.014 0.000 0.287 19 L C 0.611 177.464 176.870 -0.028 0.000 1.241 19 L CA 0.278 55.146 54.840 0.045 0.000 0.857 19 L CB 0.083 42.217 42.059 0.125 0.000 1.113 19 L HN 0.297 nan 8.230 nan 0.000 0.504 20 K N 1.345 121.694 120.400 -0.086 0.000 2.512 20 K HA 0.745 5.074 4.320 0.014 0.000 0.263 20 K C 0.085 176.699 176.600 0.023 0.000 0.966 20 K CA 0.063 56.291 56.287 -0.098 0.000 0.851 20 K CB 2.014 34.330 32.500 -0.306 0.000 1.395 20 K HN 0.795 nan 8.250 nan 0.000 0.440 21 G N 1.306 110.142 108.800 0.060 0.000 2.464 21 G HA2 -0.192 3.777 3.960 0.014 0.000 0.216 21 G HA3 -0.192 3.777 3.960 0.014 0.000 0.216 21 G C -1.491 173.492 174.900 0.137 0.000 1.186 21 G CA -0.534 44.633 45.100 0.112 0.000 1.010 21 G HN 0.498 nan 8.290 nan 0.000 0.585 22 D N 1.953 122.458 120.400 0.175 0.000 2.422 22 D HA 0.452 5.101 4.640 0.014 0.000 0.227 22 D C 1.231 177.629 176.300 0.164 0.000 1.190 22 D CA -0.018 54.085 54.000 0.172 0.000 0.905 22 D CB 0.730 41.637 40.800 0.178 0.000 1.034 22 D HN 0.396 nan 8.370 nan 0.000 0.507 23 L N 0.765 122.064 121.223 0.126 0.000 2.728 23 L HA 0.244 4.593 4.340 0.014 0.000 0.238 23 L C 0.705 177.569 176.870 -0.009 0.000 1.143 23 L CA -0.589 54.266 54.840 0.026 0.000 0.937 23 L CB 0.184 42.253 42.059 0.016 0.000 1.225 23 L HN 0.329 nan 8.230 nan 0.000 0.507 24 W N 2.487 123.739 121.300 -0.079 0.000 2.381 24 W HA 0.407 5.075 4.660 0.013 0.000 0.321 24 W C 0.140 176.493 176.519 -0.277 0.000 1.407 24 W CA 0.183 57.466 57.345 -0.102 0.000 1.274 24 W CB 0.421 29.868 29.460 -0.022 0.000 1.310 24 W HN 0.039 nan 8.180 nan 0.000 0.551 25 A N 5.281 127.660 122.820 -0.735 0.000 2.608 25 A HA 0.492 4.821 4.320 0.014 0.000 0.292 25 A C -1.959 175.093 177.584 -0.886 0.000 1.066 25 A CA -0.667 50.851 52.037 -0.866 0.000 0.676 25 A CB 1.731 20.284 19.000 -0.745 0.000 1.277 25 A HN 0.692 nan 8.150 nan 0.000 0.413 26 H N 1.282 119.974 119.070 -0.629 0.000 3.017 26 H HA 0.328 4.892 4.556 0.014 0.000 0.340 26 H C -1.232 174.004 175.328 -0.153 0.000 1.014 26 H CA 0.240 55.914 56.048 -0.623 0.000 1.341 26 H CB 1.305 30.712 29.762 -0.591 0.000 1.739 26 H HN 0.888 nan 8.280 nan 0.000 0.506 27 D N 2.994 123.349 120.400 -0.074 0.000 2.760 27 D HA -0.112 4.536 4.640 0.014 0.000 0.244 27 D C -2.598 173.729 176.300 0.045 0.000 1.123 27 D CA 0.126 53.996 54.000 -0.217 0.000 0.719 27 D CB -0.782 39.667 40.800 -0.585 0.000 1.045 27 D HN 0.400 nan 8.370 nan 0.000 0.426 28 P HA 0.416 nan 4.420 nan 0.000 0.282 28 P C -0.047 177.382 177.300 0.216 0.000 1.259 28 P CA -0.447 62.740 63.100 0.146 0.000 0.826 28 P CB 1.981 33.665 31.700 -0.026 0.000 1.064 29 V N -0.836 119.266 119.914 0.313 0.000 3.114 29 V HA 0.690 4.819 4.120 0.014 0.000 0.308 29 V C -0.524 175.818 176.094 0.413 0.000 1.168 29 V CA -1.030 61.534 62.300 0.439 0.000 1.015 29 V CB 2.104 34.258 31.823 0.552 0.000 1.050 29 V HN 0.379 nan 8.190 nan 0.000 0.433 30 I N 1.266 122.060 120.570 0.374 0.000 2.730 30 I HA 0.930 5.109 4.170 0.014 0.000 0.298 30 I C -0.087 176.090 176.117 0.099 0.000 1.089 30 I CA -0.844 60.598 61.300 0.235 0.000 1.041 30 I CB 2.256 40.380 38.000 0.206 0.000 1.235 30 I HN 1.093 nan 8.210 nan 0.000 0.423 31 A N 4.500 127.471 122.820 0.252 0.000 2.572 31 A HA 0.767 5.096 4.320 0.014 0.000 0.295 31 A C -1.366 176.212 177.584 -0.010 0.000 1.072 31 A CA -0.667 51.409 52.037 0.066 0.000 0.691 31 A CB 2.265 21.466 19.000 0.334 0.000 1.291 31 A HN 0.690 nan 8.150 nan 0.000 0.404 32 K N 1.101 121.245 120.400 -0.426 0.000 2.443 32 K HA 0.539 4.868 4.320 0.014 0.000 0.252 32 K C -1.319 175.107 176.600 -0.291 0.000 0.933 32 K CA -0.204 55.811 56.287 -0.453 0.000 0.792 32 K CB 1.640 33.534 32.500 -1.010 0.000 1.185 32 K HN 0.779 nan 8.250 nan 0.000 0.425 33 E N 3.718 123.858 120.200 -0.100 0.000 2.255 33 E HA 0.381 4.740 4.350 0.014 0.000 0.256 33 E C 0.061 176.630 176.600 -0.051 0.000 0.887 33 E CA -0.112 56.242 56.400 -0.075 0.000 0.782 33 E CB 1.075 30.753 29.700 -0.037 0.000 1.214 33 E HN 0.894 nan 8.360 nan 0.000 0.417 34 G N 3.271 112.019 108.800 -0.085 0.000 2.556 34 G HA2 -0.378 3.590 3.960 0.014 0.000 0.283 34 G HA3 -0.378 3.590 3.960 0.014 0.000 0.283 34 G C 0.693 175.550 174.900 -0.072 0.000 1.177 34 G CA 0.380 45.448 45.100 -0.054 0.000 0.978 34 G HN 0.996 nan 8.290 nan 0.000 0.554 35 S N 0.473 116.155 115.700 -0.030 0.000 2.605 35 S HA 0.408 4.887 4.470 0.014 0.000 0.217 35 S C 0.854 175.473 174.600 0.032 0.000 0.958 35 S CA 0.467 58.669 58.200 0.004 0.000 0.919 35 S CB 0.257 63.466 63.200 0.016 0.000 0.780 35 S HN 0.650 nan 8.310 nan 0.000 0.507 36 R N 1.090 121.569 120.500 -0.034 0.000 2.393 36 R HA 0.416 4.764 4.340 0.014 0.000 0.310 36 R C -1.569 174.606 176.300 -0.209 0.000 0.968 36 R CA -0.413 55.621 56.100 -0.110 0.000 0.867 36 R CB 0.708 30.908 30.300 -0.166 0.000 1.124 36 R HN 0.359 nan 8.270 nan 0.000 0.450 37 W N 2.574 123.610 121.300 -0.441 0.000 2.512 37 W HA 0.424 5.092 4.660 0.014 0.000 0.335 37 W C -0.360 175.932 176.519 -0.378 0.000 1.088 37 W CA -0.258 56.963 57.345 -0.207 0.000 1.236 37 W CB 0.698 30.114 29.460 -0.072 0.000 1.307 37 W HN 0.383 nan 8.180 nan 0.000 0.567 38 Y N 0.633 121.225 120.300 0.487 0.000 2.492 38 Y HA 0.619 5.178 4.550 0.015 0.000 0.346 38 Y C -0.478 175.530 175.900 0.180 0.000 0.997 38 Y CA -1.382 56.885 58.100 0.279 0.000 1.025 38 Y CB 1.756 40.232 38.460 0.027 0.000 1.263 38 Y HN -0.008 nan 8.280 nan 0.000 0.454 39 V N 3.995 123.955 119.914 0.076 0.000 2.540 39 V HA 0.486 4.615 4.120 0.014 0.000 0.302 39 V C -1.135 174.838 176.094 -0.202 0.000 1.035 39 V CA -0.998 61.253 62.300 -0.081 0.000 0.873 39 V CB 1.410 33.022 31.823 -0.353 0.000 0.992 39 V HN 0.529 nan 8.190 nan 0.000 0.428 40 F N 4.925 125.014 119.950 0.230 0.000 2.507 40 F HA 0.725 5.261 4.527 0.015 0.000 0.325 40 F C 0.332 176.274 175.800 0.236 0.000 1.116 40 F CA -0.398 57.713 58.000 0.184 0.000 0.930 40 F CB 1.567 40.661 39.000 0.156 0.000 1.146 40 F HN 0.699 nan 8.300 nan 0.000 0.447 41 H N -1.129 118.098 119.070 0.263 0.000 2.933 41 H HA 0.411 4.976 4.556 0.014 0.000 0.310 41 H C -1.219 174.236 175.328 0.212 0.000 1.351 41 H CA -1.081 55.090 56.048 0.205 0.000 1.137 41 H CB 0.694 30.534 29.762 0.130 0.000 1.853 41 H HN 0.365 nan 8.280 nan 0.000 0.539 42 T N 0.488 115.234 114.554 0.320 0.000 2.940 42 T HA 0.493 4.852 4.350 0.014 0.000 0.309 42 T C 0.601 175.376 174.700 0.126 0.000 1.056 42 T CA 1.301 63.553 62.100 0.254 0.000 1.137 42 T CB 0.358 69.391 68.868 0.276 0.000 0.976 42 T HN 0.909 nan 8.240 nan 0.000 0.547 43 G N 1.262 110.016 108.800 -0.077 0.000 2.359 43 G HA2 0.268 4.237 3.960 0.014 0.000 0.293 43 G HA3 0.268 4.237 3.960 0.014 0.000 0.293 43 G C -0.815 173.797 174.900 -0.479 0.000 1.300 43 G CA -1.116 43.668 45.100 -0.526 0.000 0.888 43 G HN 0.617 nan 8.290 nan 0.000 0.541 44 S N 0.269 115.617 115.700 -0.586 0.000 2.629 44 S HA 0.367 4.846 4.470 0.014 0.000 0.302 44 S C 1.652 176.112 174.600 -0.234 0.000 1.244 44 S CA 1.715 59.759 58.200 -0.261 0.000 1.098 44 S CB 0.397 63.391 63.200 -0.343 0.000 0.858 44 S HN 2.502 nan 8.310 nan 0.000 0.502 45 G N 3.514 112.261 108.800 -0.088 0.000 2.244 45 G HA2 -0.318 3.650 3.960 0.014 0.000 0.274 45 G HA3 -0.318 3.650 3.960 0.014 0.000 0.274 45 G C 0.287 175.235 174.900 0.079 0.000 1.002 45 G CA 0.171 45.299 45.100 0.047 0.000 0.740 45 G HN 1.064 nan 8.290 nan 0.000 0.516 46 I N -2.033 118.541 120.570 0.006 0.000 7.932 46 I HA -0.181 3.998 4.170 0.014 0.000 0.126 46 I C 0.185 176.308 176.117 0.011 0.000 1.847 46 I CA 0.163 61.458 61.300 -0.008 0.000 2.038 46 I CB -0.549 37.414 38.000 -0.061 0.000 3.738 46 I HN 0.266 nan 8.210 nan 0.000 0.169 47 Q N 6.252 125.968 119.800 -0.141 0.000 2.299 47 Q HA 0.686 5.034 4.340 0.014 0.000 0.246 47 Q C -0.167 175.750 176.000 -0.139 0.000 0.935 47 Q CA -0.185 55.512 55.803 -0.176 0.000 0.887 47 Q CB 2.109 30.534 28.738 -0.521 0.000 1.223 47 Q HN 0.515 nan 8.270 nan 0.000 0.439 48 I N 1.138 121.709 120.570 0.002 0.000 2.608 48 I HA 0.442 4.621 4.170 0.014 0.000 0.295 48 I C -0.292 175.868 176.117 0.073 0.000 1.049 48 I CA -0.757 60.513 61.300 -0.050 0.000 1.063 48 I CB 2.074 40.037 38.000 -0.061 0.000 1.248 48 I HN 0.241 nan 8.210 nan 0.000 0.424 49 K N 2.338 122.791 120.400 0.088 0.000 2.435 49 K HA 0.705 5.033 4.320 0.014 0.000 0.251 49 K C -0.990 175.804 176.600 0.324 0.000 0.954 49 K CA -0.764 55.663 56.287 0.233 0.000 0.820 49 K CB 2.749 35.404 32.500 0.258 0.000 1.292 49 K HN 0.553 nan 8.250 nan 0.000 0.436 50 T N -0.338 114.400 114.554 0.305 0.000 2.906 50 T HA 0.568 4.927 4.350 0.014 0.000 0.295 50 T C -1.513 173.129 174.700 -0.097 0.000 1.075 50 T CA -0.466 61.682 62.100 0.079 0.000 1.005 50 T CB 1.619 70.430 68.868 -0.095 0.000 1.136 50 T HN 0.463 nan 8.240 nan 0.000 0.498 51 S N 1.029 116.472 115.700 -0.429 0.000 2.537 51 S HA 0.431 4.910 4.470 0.014 0.000 0.270 51 S C 0.187 174.528 174.600 -0.433 0.000 1.142 51 S CA -0.583 57.191 58.200 -0.709 0.000 0.870 51 S CB 1.782 63.903 63.200 -1.798 0.000 1.112 51 S HN 0.737 nan 8.310 nan 0.000 0.466 52 E N 1.571 121.542 120.200 -0.381 0.000 2.190 52 E HA 0.000 4.359 4.350 0.014 0.000 0.191 52 E C 0.362 176.837 176.600 -0.208 0.000 0.978 52 E CA 1.087 57.367 56.400 -0.200 0.000 0.839 52 E CB 0.064 29.644 29.700 -0.200 0.000 0.787 52 E HN 0.818 nan 8.360 nan 0.000 0.473 53 D N -1.860 118.224 120.400 -0.527 0.000 2.500 53 D HA 0.158 4.807 4.640 0.014 0.000 0.217 53 D C 1.272 176.779 176.300 -1.321 0.000 1.159 53 D CA 0.593 54.222 54.000 -0.618 0.000 0.828 53 D CB 0.503 41.061 40.800 -0.402 0.000 1.039 53 D HN 0.127 nan 8.370 nan 0.000 0.512 54 G N -0.093 107.661 108.800 -1.743 0.000 2.179 54 G HA2 -0.322 3.647 3.960 0.014 0.000 0.260 54 G HA3 -0.322 3.647 3.960 0.014 0.000 0.260 54 G C 0.931 175.430 174.900 -0.670 0.000 0.977 54 G CA 0.568 44.683 45.100 -1.641 0.000 0.641 54 G HN 0.370 nan 8.290 nan 0.000 0.533 55 V N -0.438 119.075 119.914 -0.669 0.000 3.013 55 V HA 0.267 4.395 4.120 0.014 0.000 0.238 55 V C 0.919 176.801 176.094 -0.354 0.000 1.161 55 V CA 1.144 63.267 62.300 -0.296 0.000 1.170 55 V CB 0.019 31.676 31.823 -0.278 0.000 0.917 55 V HN 0.409 nan 8.190 nan 0.000 0.478 56 H N -0.659 118.094 119.070 -0.528 0.000 2.640 56 H HA 0.407 4.972 4.556 0.014 0.000 0.297 56 H C -1.119 173.904 175.328 -0.509 0.000 1.073 56 H CA -0.908 54.933 56.048 -0.345 0.000 1.305 56 H CB -0.002 29.605 29.762 -0.259 0.000 1.404 56 H HN 0.317 nan 8.280 nan 0.000 0.459 57 W N 1.770 123.077 121.300 0.010 0.000 2.570 57 W HA 0.457 5.126 4.660 0.016 0.000 0.337 57 W C 0.057 176.591 176.519 0.024 0.000 1.067 57 W CA -0.670 56.678 57.345 0.006 0.000 1.229 57 W CB 1.387 30.848 29.460 0.001 0.000 1.355 57 W HN 0.463 nan 8.180 nan 0.000 0.555 58 E N 1.880 122.240 120.200 0.266 0.000 2.292 58 E HA 0.294 4.653 4.350 0.014 0.000 0.272 58 E C -0.765 175.946 176.600 0.185 0.000 0.881 58 E CA -0.642 55.859 56.400 0.169 0.000 0.754 58 E CB 0.769 30.515 29.700 0.076 0.000 1.201 58 E HN 0.250 nan 8.360 nan 0.000 0.425 59 N N 3.760 122.556 118.700 0.160 0.000 2.458 59 N HA 0.097 4.846 4.740 0.014 0.000 0.258 59 N C -0.294 175.278 175.510 0.102 0.000 1.219 59 N CA 0.402 53.546 53.050 0.157 0.000 0.902 59 N CB 0.595 39.174 38.487 0.153 0.000 1.076 59 N HN 0.606 nan 8.380 nan 0.000 0.455 60 M N 1.772 121.427 119.600 0.091 0.000 3.200 60 M HA 0.205 4.693 4.480 0.014 0.000 0.335 60 M C 0.315 176.587 176.300 -0.047 0.000 1.446 60 M CA -0.152 55.165 55.300 0.028 0.000 0.691 60 M CB -0.419 32.222 32.600 0.069 0.000 1.409 60 M HN 0.759 nan 8.290 nan 0.000 0.488 61 G N 1.948 110.675 108.800 -0.121 0.000 2.539 61 G HA2 -0.284 3.684 3.960 0.014 0.000 0.256 61 G HA3 -0.284 3.684 3.960 0.014 0.000 0.256 61 G C -1.247 173.600 174.900 -0.089 0.000 1.233 61 G CA 0.202 45.036 45.100 -0.444 0.000 0.936 61 G HN 0.887 nan 8.290 nan 0.000 0.571 62 W N -3.500 117.815 121.300 0.025 0.000 3.025 62 W HA 0.709 5.378 4.660 0.016 0.000 0.343 62 W C 0.491 176.965 176.519 -0.075 0.000 1.246 62 W CA -0.344 56.982 57.345 -0.033 0.000 1.178 62 W CB 0.355 29.789 29.460 -0.042 0.000 1.463 62 W HN 0.588 nan 8.180 nan 0.000 0.578 63 V N 0.492 120.398 119.914 -0.014 0.000 2.323 63 V HA -0.053 4.076 4.120 0.014 0.000 0.244 63 V C 0.103 175.962 176.094 -0.391 0.000 1.041 63 V CA 1.108 63.110 62.300 -0.496 0.000 1.025 63 V CB -0.691 30.509 31.823 -1.039 0.000 0.656 63 V HN 0.357 nan 8.190 nan 0.000 0.451 64 F N 1.528 121.532 119.950 0.090 0.000 2.308 64 F HA 0.413 4.950 4.527 0.017 0.000 0.370 64 F C -1.121 174.816 175.800 0.228 0.000 1.100 64 F CA -2.658 55.403 58.000 0.101 0.000 1.108 64 F CB 0.953 39.934 39.000 -0.032 0.000 1.293 64 F HN 0.029 nan 8.300 nan 0.000 0.478 65 P HA -0.075 nan 4.420 nan 0.000 0.220 65 P C -0.102 177.333 177.300 0.224 0.000 1.148 65 P CA 0.836 64.205 63.100 0.448 0.000 0.803 65 P CB 0.429 32.339 31.700 0.350 0.000 0.782 66 S N -0.765 115.042 115.700 0.178 0.000 2.575 66 S HA 0.474 4.953 4.470 0.014 0.000 0.278 66 S C -0.430 174.144 174.600 -0.042 0.000 1.139 66 S CA -0.996 57.234 58.200 0.050 0.000 0.954 66 S CB 1.026 64.247 63.200 0.035 0.000 1.054 66 S HN -0.087 nan 8.310 nan 0.000 0.483 67 L N 2.613 123.740 121.223 -0.159 0.000 2.455 67 L HA 0.330 4.679 4.340 0.014 0.000 0.272 67 L C -2.133 174.317 176.870 -0.700 0.000 1.174 67 L CA -1.603 52.969 54.840 -0.445 0.000 0.869 67 L CB -0.352 41.536 42.059 -0.284 0.000 1.130 67 L HN 0.430 nan 8.230 nan 0.000 0.474 68 P HA -0.020 nan 4.420 nan 0.000 0.266 68 P C 0.118 176.849 177.300 -0.948 0.000 1.195 68 P CA -0.094 62.432 63.100 -0.956 0.000 0.768 68 P CB 0.562 31.567 31.700 -1.158 0.000 0.838 69 D N 1.793 121.936 120.400 -0.428 0.000 2.218 69 D HA -0.125 4.523 4.640 0.014 0.000 0.204 69 D C 1.709 177.924 176.300 -0.141 0.000 0.976 69 D CA 0.978 54.833 54.000 -0.242 0.000 0.853 69 D CB -0.186 40.566 40.800 -0.081 0.000 0.939 69 D HN 0.638 nan 8.370 nan 0.000 0.481 70 W N 0.609 121.855 121.300 -0.091 0.000 2.468 70 W HA -0.182 4.484 4.660 0.009 0.000 0.262 70 W C 1.085 177.753 176.519 0.249 0.000 1.241 70 W CA 0.047 57.431 57.345 0.064 0.000 1.232 70 W CB -1.113 28.414 29.460 0.112 0.000 1.124 70 W HN -0.049 nan 8.180 nan 0.000 0.597 71 Y N 2.354 122.424 120.300 -0.384 0.000 2.165 71 Y HA -0.188 4.370 4.550 0.014 0.000 0.286 71 Y C 2.434 178.342 175.900 0.012 0.000 1.155 71 Y CA 1.338 59.251 58.100 -0.312 0.000 1.164 71 Y CB -1.277 36.892 38.460 -0.485 0.000 0.978 71 Y HN 0.064 nan 8.280 nan 0.000 0.513 72 K N -0.339 120.142 120.400 0.134 0.000 2.280 72 K HA -0.227 4.102 4.320 0.014 0.000 0.202 72 K C 1.994 178.632 176.600 0.062 0.000 1.047 72 K CA 1.268 57.600 56.287 0.075 0.000 0.942 72 K CB -0.128 32.384 32.500 0.020 0.000 0.739 72 K HN 0.158 nan 8.250 nan 0.000 0.457 73 Q N -0.270 119.578 119.800 0.080 0.000 2.297 73 Q HA -0.094 4.255 4.340 0.014 0.000 0.204 73 Q C 0.857 176.696 176.000 -0.268 0.000 0.962 73 Q CA 1.564 57.296 55.803 -0.118 0.000 0.879 73 Q CB 0.127 28.742 28.738 -0.205 0.000 0.947 73 Q HN 0.450 nan 8.270 nan 0.000 0.462 74 Y N -2.455 117.888 120.300 0.072 0.000 2.559 74 Y HA 0.263 4.820 4.550 0.012 0.000 0.279 74 Y C 0.390 176.298 175.900 0.013 0.000 1.117 74 Y CA -0.040 58.082 58.100 0.037 0.000 1.263 74 Y CB 1.164 39.666 38.460 0.070 0.000 1.230 74 Y HN -0.220 nan 8.280 nan 0.000 0.528 75 V N 2.825 122.834 119.914 0.158 0.000 2.384 75 V HA 0.183 4.311 4.120 0.014 0.000 0.257 75 V C -1.837 174.279 176.094 0.037 0.000 0.969 75 V CA -1.233 61.101 62.300 0.057 0.000 0.910 75 V CB 0.788 32.604 31.823 -0.011 0.000 1.150 75 V HN 0.064 nan 8.190 nan 0.000 0.481 76 P HA -0.139 nan 4.420 nan 0.000 0.218 76 P C 1.054 178.362 177.300 0.012 0.000 1.148 76 P CA 1.285 64.394 63.100 0.016 0.000 0.822 76 P CB 0.619 32.322 31.700 0.006 0.000 0.784 77 E N 0.325 120.534 120.200 0.014 0.000 2.347 77 E HA -0.065 4.293 4.350 0.014 0.000 0.196 77 E C 1.014 177.623 176.600 0.016 0.000 1.008 77 E CA 0.317 56.727 56.400 0.016 0.000 0.852 77 E CB -0.406 29.308 29.700 0.023 0.000 0.783 77 E HN 0.394 nan 8.360 nan 0.000 0.505 78 K N 2.212 122.618 120.400 0.009 0.000 2.447 78 K HA -0.072 4.257 4.320 0.014 0.000 0.281 78 K C 0.386 176.989 176.600 0.005 0.000 1.031 78 K CA 0.359 56.649 56.287 0.005 0.000 1.019 78 K CB 0.526 33.011 32.500 -0.026 0.000 0.918 78 K HN -0.117 nan 8.250 nan 0.000 0.476 79 D N 2.241 122.645 120.400 0.007 0.000 2.514 79 D HA -0.057 4.591 4.640 0.014 0.000 0.249 79 D C -0.096 176.197 176.300 -0.012 0.000 1.036 79 D CA 0.262 54.260 54.000 -0.003 0.000 0.911 79 D CB -0.060 40.738 40.800 -0.004 0.000 1.145 79 D HN 0.595 nan 8.370 nan 0.000 0.495 80 E N 1.074 121.267 120.200 -0.012 0.000 2.330 80 E HA 0.312 4.671 4.350 0.014 0.000 0.256 80 E C 0.010 176.615 176.600 0.008 0.000 1.146 80 E CA -0.585 55.798 56.400 -0.029 0.000 0.945 80 E CB 0.221 29.867 29.700 -0.090 0.000 1.182 80 E HN 0.017 nan 8.360 nan 0.000 0.480 81 D N -1.915 118.501 120.400 0.027 0.000 2.427 81 D HA 0.003 4.652 4.640 0.014 0.000 0.224 81 D C -0.565 175.839 176.300 0.174 0.000 1.157 81 D CA -0.327 53.712 54.000 0.064 0.000 0.828 81 D CB -0.617 40.181 40.800 -0.003 0.000 0.974 81 D HN 0.449 nan 8.370 nan 0.000 0.498 82 H N 0.521 119.622 119.070 0.052 0.000 2.690 82 H HA 0.304 4.869 4.556 0.014 0.000 0.314 82 H C -0.084 175.350 175.328 0.178 0.000 1.069 82 H CA -0.483 55.652 56.048 0.145 0.000 1.436 82 H CB 1.481 31.395 29.762 0.255 0.000 1.462 82 H HN 0.001 nan 8.280 nan 0.000 0.511 83 L N 3.900 125.269 121.223 0.243 0.000 2.317 83 L HA 0.268 4.616 4.340 0.014 0.000 0.281 83 L C -0.700 176.433 176.870 0.439 0.000 1.024 83 L CA -0.926 54.011 54.840 0.161 0.000 0.810 83 L CB 1.283 43.367 42.059 0.042 0.000 1.240 83 L HN 0.486 nan 8.230 nan 0.000 0.427 84 W N 0.628 122.045 121.300 0.196 0.000 2.578 84 W HA 0.575 5.244 4.660 0.014 0.000 0.353 84 W C 0.399 177.075 176.519 0.262 0.000 1.088 84 W CA -1.857 55.623 57.345 0.224 0.000 1.235 84 W CB 0.861 30.473 29.460 0.252 0.000 1.362 84 W HN 0.690 nan 8.180 nan 0.000 0.592 85 A N 2.555 125.663 122.820 0.480 0.000 1.999 85 A HA -0.160 4.169 4.320 0.014 0.000 0.261 85 A C -1.999 175.845 177.584 0.433 0.000 1.316 85 A CA 0.063 52.322 52.037 0.371 0.000 0.752 85 A CB -1.833 17.462 19.000 0.492 0.000 1.166 85 A HN 0.265 nan 8.150 nan 0.000 0.311 86 P HA 0.443 nan 4.420 nan 0.000 0.274 86 P C -0.447 177.103 177.300 0.417 0.000 1.237 86 P CA 0.082 63.418 63.100 0.393 0.000 0.793 86 P CB 1.060 32.946 31.700 0.311 0.000 0.977 87 D N 0.421 121.072 120.400 0.418 0.000 2.896 87 D HA 0.521 5.170 4.640 0.014 0.000 0.241 87 D C -1.581 174.999 176.300 0.465 0.000 1.188 87 D CA -0.548 53.729 54.000 0.462 0.000 0.879 87 D CB 1.060 42.114 40.800 0.423 0.000 1.553 87 D HN 0.124 nan 8.370 nan 0.000 0.515 88 I N 4.024 124.890 120.570 0.493 0.000 2.569 88 I HA 0.694 4.873 4.170 0.014 0.000 0.296 88 I C -1.164 175.380 176.117 0.712 0.000 1.028 88 I CA -0.449 61.145 61.300 0.492 0.000 1.082 88 I CB 1.150 39.346 38.000 0.327 0.000 1.264 88 I HN 0.759 nan 8.210 nan 0.000 0.429 89 C N 4.339 124.093 119.300 0.757 0.000 3.239 89 C HA 0.678 5.147 4.460 0.014 0.000 0.317 89 C C -1.378 174.080 174.990 0.779 0.000 1.310 89 C CA -1.075 58.454 59.018 0.850 0.000 1.371 89 C CB 0.876 29.084 27.740 0.781 0.000 1.714 89 C HN 0.772 nan 8.230 nan 0.000 0.473 90 F N 2.966 123.188 119.950 0.453 0.000 2.449 90 F HA 0.745 5.281 4.527 0.014 0.000 0.342 90 F C -1.177 174.811 175.800 0.314 0.000 1.127 90 F CA -0.872 57.224 58.000 0.160 0.000 0.975 90 F CB 1.162 40.132 39.000 -0.050 0.000 1.146 90 F HN 0.861 nan 8.300 nan 0.000 0.444 91 Y N 5.623 125.806 120.300 -0.196 0.000 2.401 91 Y HA 0.286 4.845 4.550 0.015 0.000 0.330 91 Y C -0.049 175.721 175.900 -0.217 0.000 1.071 91 Y CA -1.560 56.434 58.100 -0.177 0.000 1.049 91 Y CB 1.085 39.602 38.460 0.096 0.000 1.239 91 Y HN 0.714 nan 8.280 nan 0.000 0.437 92 N N 3.763 122.017 118.700 -0.744 0.000 2.740 92 N HA -0.173 4.575 4.740 0.014 0.000 0.248 92 N C 0.814 176.065 175.510 -0.431 0.000 1.062 92 N CA 1.892 54.591 53.050 -0.585 0.000 0.704 92 N CB -1.011 37.160 38.487 -0.525 0.000 0.968 92 N HN 1.421 nan 8.380 nan 0.000 0.547 93 G N -1.718 106.681 108.800 -0.668 0.000 2.168 93 G HA2 -0.315 3.653 3.960 0.014 0.000 0.263 93 G HA3 -0.315 3.653 3.960 0.014 0.000 0.263 93 G C 0.144 174.939 174.900 -0.175 0.000 0.977 93 G CA 0.644 45.523 45.100 -0.367 0.000 0.659 93 G HN 0.539 nan 8.290 nan 0.000 0.533 94 I N -0.470 119.911 120.570 -0.315 0.000 2.569 94 I HA 0.481 4.660 4.170 0.014 0.000 0.296 94 I C -0.365 175.610 176.117 -0.237 0.000 1.028 94 I CA -1.392 59.769 61.300 -0.231 0.000 1.082 94 I CB 1.620 39.411 38.000 -0.348 0.000 1.264 94 I HN -0.017 nan 8.210 nan 0.000 0.429 95 Y N 4.663 124.957 120.300 -0.009 0.000 2.341 95 Y HA 0.345 4.903 4.550 0.014 0.000 0.340 95 Y C -0.725 175.147 175.900 -0.045 0.000 0.997 95 Y CA -0.236 57.953 58.100 0.149 0.000 1.149 95 Y CB 0.625 39.151 38.460 0.110 0.000 1.171 95 Y HN 0.303 nan 8.280 nan 0.000 0.494 96 Y N 4.182 124.726 120.300 0.407 0.000 2.353 96 Y HA 0.417 4.975 4.550 0.014 0.000 0.340 96 Y C -0.613 175.468 175.900 0.302 0.000 0.972 96 Y CA -0.858 57.414 58.100 0.287 0.000 1.157 96 Y CB 1.074 39.719 38.460 0.309 0.000 1.157 96 Y HN 0.438 nan 8.280 nan 0.000 0.495 97 L N 5.447 126.838 121.223 0.279 0.000 2.318 97 L HA 0.501 4.849 4.340 0.014 0.000 0.277 97 L C -1.567 175.414 176.870 0.185 0.000 1.008 97 L CA -0.747 54.212 54.840 0.198 0.000 0.846 97 L CB -0.034 41.972 42.059 -0.089 0.000 1.220 97 L HN 0.430 nan 8.230 nan 0.000 0.423 98 Y N 4.893 125.366 120.300 0.288 0.000 2.335 98 Y HA 0.596 5.154 4.550 0.013 0.000 0.323 98 Y C -0.227 175.845 175.900 0.287 0.000 1.224 98 Y CA -0.030 58.200 58.100 0.216 0.000 1.241 98 Y CB 1.228 39.772 38.460 0.141 0.000 1.235 98 Y HN 0.598 nan 8.280 nan 0.000 0.492 99 Y N -2.677 117.795 120.300 0.286 0.000 2.705 99 Y HA 0.790 5.349 4.550 0.015 0.000 0.332 99 Y C -1.343 174.637 175.900 0.134 0.000 1.221 99 Y CA -1.746 56.484 58.100 0.217 0.000 1.059 99 Y CB 0.830 39.398 38.460 0.181 0.000 1.298 99 Y HN 0.356 nan 8.280 nan 0.000 0.459 100 S N 0.844 116.692 115.700 0.246 0.000 2.472 100 S HA 0.727 5.206 4.470 0.014 0.000 0.303 100 S C -1.250 173.236 174.600 -0.190 0.000 1.099 100 S CA -0.833 57.373 58.200 0.010 0.000 1.077 100 S CB 1.764 65.051 63.200 0.144 0.000 1.031 100 S HN 0.577 nan 8.310 nan 0.000 0.487 101 V N 2.272 121.957 119.914 -0.382 0.000 2.378 101 V HA 0.834 4.963 4.120 0.014 0.000 0.288 101 V C 0.067 175.830 176.094 -0.551 0.000 1.016 101 V CA -0.163 61.800 62.300 -0.562 0.000 0.840 101 V CB 1.040 32.428 31.823 -0.724 0.000 0.994 101 V HN 0.935 nan 8.190 nan 0.000 0.431 102 S N 3.342 118.575 115.700 -0.777 0.000 2.683 102 S HA 0.771 5.249 4.470 0.014 0.000 0.269 102 S C -0.810 173.488 174.600 -0.505 0.000 1.165 102 S CA 0.104 57.916 58.200 -0.646 0.000 0.840 102 S CB 2.281 65.038 63.200 -0.739 0.000 1.169 102 S HN 1.047 nan 8.310 nan 0.000 0.490 103 T N 0.264 114.761 114.554 -0.096 0.000 2.881 103 T HA 0.625 4.984 4.350 0.014 0.000 0.290 103 T C -0.687 174.327 174.700 0.523 0.000 1.000 103 T CA -0.433 61.816 62.100 0.248 0.000 0.978 103 T CB 0.723 69.678 68.868 0.145 0.000 0.997 103 T HN 0.505 nan 8.240 nan 0.000 0.443 104 F N 3.113 123.400 119.950 0.562 0.000 2.604 104 F HA 0.348 4.886 4.527 0.018 0.000 0.393 104 F C 1.621 177.554 175.800 0.222 0.000 1.043 104 F CA 1.771 59.999 58.000 0.380 0.000 1.227 104 F CB -0.290 38.798 39.000 0.147 0.000 1.016 104 F HN 1.228 nan 8.300 nan 0.000 0.556 105 G N 3.621 112.216 108.800 -0.342 0.000 2.195 105 G HA2 -0.266 3.703 3.960 0.014 0.000 0.246 105 G HA3 -0.266 3.703 3.960 0.014 0.000 0.246 105 G C 0.189 175.167 174.900 0.130 0.000 0.984 105 G CA 0.215 45.173 45.100 -0.236 0.000 0.633 105 G HN 0.648 nan 8.290 nan 0.000 0.525 106 K N 0.050 120.582 120.400 0.220 0.000 2.340 106 K HA 0.506 4.834 4.320 0.014 0.000 0.244 106 K C 0.188 176.811 176.600 0.038 0.000 0.973 106 K CA -0.466 55.969 56.287 0.247 0.000 0.828 106 K CB 1.032 33.610 32.500 0.130 0.000 1.226 106 K HN 0.141 nan 8.250 nan 0.000 0.437 107 N N -0.113 118.391 118.700 -0.327 0.000 2.321 107 N HA 0.002 4.751 4.740 0.014 0.000 0.242 107 N C -0.856 174.438 175.510 -0.360 0.000 1.141 107 N CA -0.272 52.373 53.050 -0.676 0.000 0.864 107 N CB 0.462 37.918 38.487 -1.717 0.000 1.100 107 N HN 0.252 nan 8.380 nan 0.000 0.510 108 T N 0.918 115.371 114.554 -0.169 0.000 2.992 108 T HA 0.350 4.709 4.350 0.014 0.000 0.299 108 T C -0.513 174.147 174.700 -0.068 0.000 1.027 108 T CA -0.054 61.997 62.100 -0.082 0.000 1.001 108 T CB 0.079 68.933 68.868 -0.024 0.000 1.005 108 T HN 0.162 nan 8.240 nan 0.000 0.599 109 S N 1.628 117.289 115.700 -0.065 0.000 2.618 109 S HA 0.797 5.275 4.470 0.014 0.000 0.277 109 S C -1.126 173.445 174.600 -0.047 0.000 1.138 109 S CA -0.827 57.321 58.200 -0.087 0.000 0.844 109 S CB 2.319 65.454 63.200 -0.107 0.000 1.127 109 S HN 0.489 nan 8.310 nan 0.000 0.474 110 V N 1.850 121.680 119.914 -0.139 0.000 2.851 110 V HA 0.565 4.694 4.120 0.014 0.000 0.307 110 V C -1.804 174.142 176.094 -0.247 0.000 1.129 110 V CA -0.698 61.481 62.300 -0.202 0.000 0.932 110 V CB 1.526 33.118 31.823 -0.386 0.000 1.024 110 V HN 0.890 nan 8.190 nan 0.000 0.426 111 I N 6.108 126.521 120.570 -0.261 0.000 2.331 111 I HA 0.629 4.807 4.170 0.014 0.000 0.292 111 I C 0.915 176.854 176.117 -0.296 0.000 0.998 111 I CA 0.134 61.269 61.300 -0.274 0.000 1.267 111 I CB 1.516 39.368 38.000 -0.247 0.000 1.386 111 I HN 0.773 nan 8.210 nan 0.000 0.476 112 G N 5.871 114.310 108.800 -0.602 0.000 2.509 112 G HA2 0.686 4.655 3.960 0.014 0.000 0.328 112 G HA3 0.686 4.655 3.960 0.014 0.000 0.328 112 G C -1.579 173.030 174.900 -0.485 0.000 1.194 112 G CA -0.461 44.332 45.100 -0.511 0.000 0.967 112 G HN 0.406 nan 8.290 nan 0.000 0.488 113 L N 0.284 121.488 121.223 -0.032 0.000 2.409 113 L HA 0.841 5.189 4.340 0.014 0.000 0.272 113 L C -0.207 176.862 176.870 0.331 0.000 0.980 113 L CA -0.718 54.120 54.840 -0.003 0.000 0.826 113 L CB 1.649 43.584 42.059 -0.207 0.000 1.268 113 L HN 0.847 nan 8.230 nan 0.000 0.407 114 A N 2.516 125.561 122.820 0.376 0.000 2.365 114 A HA 0.904 5.232 4.320 0.014 0.000 0.318 114 A C -0.497 177.288 177.584 0.335 0.000 1.091 114 A CA 0.030 52.320 52.037 0.422 0.000 0.763 114 A CB 1.465 20.680 19.000 0.358 0.000 1.248 114 A HN 0.822 nan 8.150 nan 0.000 0.442 115 T N -0.275 114.434 114.554 0.259 0.000 2.907 115 T HA 0.756 5.115 4.350 0.014 0.000 0.292 115 T C -0.871 173.740 174.700 -0.149 0.000 1.043 115 T CA -0.860 61.262 62.100 0.037 0.000 1.003 115 T CB 1.837 70.605 68.868 -0.168 0.000 1.084 115 T HN 0.607 nan 8.240 nan 0.000 0.483 116 N N 0.032 118.502 118.700 -0.383 0.000 2.331 116 N HA 0.249 4.998 4.740 0.014 0.000 0.280 116 N C 0.246 175.598 175.510 -0.263 0.000 1.155 116 N CA -0.558 52.103 53.050 -0.647 0.000 0.822 116 N CB 2.598 40.105 38.487 -1.633 0.000 1.619 116 N HN 0.783 nan 8.380 nan 0.000 0.476 117 Q N -0.198 119.482 119.800 -0.200 0.000 2.378 117 Q HA 0.080 4.429 4.340 0.014 0.000 0.205 117 Q C 0.002 176.090 176.000 0.147 0.000 0.954 117 Q CA 0.766 56.562 55.803 -0.012 0.000 0.901 117 Q CB 0.409 29.124 28.738 -0.037 0.000 0.981 117 Q HN 0.574 nan 8.270 nan 0.000 0.483 118 T N -1.691 112.867 114.554 0.006 0.000 2.802 118 T HA 0.369 4.728 4.350 0.014 0.000 0.311 118 T C -0.491 174.022 174.700 -0.312 0.000 1.405 118 T CA -0.654 61.433 62.100 -0.022 0.000 1.016 118 T CB 0.926 69.809 68.868 0.024 0.000 1.352 118 T HN 0.045 nan 8.240 nan 0.000 0.498 119 L N 0.889 121.814 121.223 -0.497 0.000 2.585 119 L HA 0.367 4.716 4.340 0.014 0.000 0.226 119 L C 0.561 177.232 176.870 -0.333 0.000 1.113 119 L CA -0.012 54.513 54.840 -0.525 0.000 0.876 119 L CB 0.243 41.645 42.059 -1.096 0.000 1.072 119 L HN 0.545 nan 8.230 nan 0.000 0.468 120 D N 1.341 121.643 120.400 -0.164 0.000 2.365 120 D HA 0.131 4.779 4.640 0.014 0.000 0.237 120 D C -1.746 174.289 176.300 -0.441 0.000 1.190 120 D CA -1.990 51.922 54.000 -0.148 0.000 0.867 120 D CB 1.837 42.617 40.800 -0.034 0.000 1.050 120 D HN -0.104 nan 8.370 nan 0.000 0.491 121 P HA -0.054 nan 4.420 nan 0.000 0.221 121 P C 0.929 177.968 177.300 -0.434 0.000 1.145 121 P CA 0.854 63.253 63.100 -1.169 0.000 0.795 121 P CB 0.285 31.503 31.700 -0.802 0.000 0.775 122 R N -1.141 119.211 120.500 -0.248 0.000 2.236 122 R HA 0.019 4.368 4.340 0.014 0.000 0.208 122 R C 0.934 177.192 176.300 -0.071 0.000 1.036 122 R CA 0.332 56.359 56.100 -0.121 0.000 1.001 122 R CB -0.416 29.834 30.300 -0.082 0.000 0.896 122 R HN 0.253 nan 8.270 nan 0.000 0.464 123 D N 0.685 121.048 120.400 -0.062 0.000 2.304 123 D HA 0.047 4.696 4.640 0.014 0.000 0.250 123 D C -1.769 174.545 176.300 0.023 0.000 1.107 123 D CA -2.088 51.907 54.000 -0.008 0.000 0.885 123 D CB 1.705 42.511 40.800 0.009 0.000 1.192 123 D HN -0.175 nan 8.370 nan 0.000 0.436 124 P HA -0.080 nan 4.420 nan 0.000 0.219 124 P C 0.305 177.620 177.300 0.026 0.000 1.146 124 P CA 0.837 63.949 63.100 0.020 0.000 0.808 124 P CB 0.326 32.031 31.700 0.009 0.000 0.779 125 D N -2.820 117.594 120.400 0.023 0.000 2.340 125 D HA -0.041 4.608 4.640 0.014 0.000 0.220 125 D C 0.222 176.509 176.300 -0.022 0.000 1.039 125 D CA 0.057 54.056 54.000 -0.002 0.000 0.866 125 D CB -0.479 40.316 40.800 -0.008 0.000 0.913 125 D HN 0.232 nan 8.370 nan 0.000 0.523 126 Y N 2.333 122.556 120.300 -0.128 0.000 2.650 126 Y HA 0.124 4.683 4.550 0.015 0.000 0.342 126 Y C -0.007 175.776 175.900 -0.195 0.000 1.110 126 Y CA 0.296 58.275 58.100 -0.203 0.000 1.438 126 Y CB 0.208 38.570 38.460 -0.164 0.000 1.181 126 Y HN -0.199 nan 8.280 nan 0.000 0.526 127 E N 6.200 125.985 120.200 -0.691 0.000 2.522 127 E HA 0.074 4.433 4.350 0.014 0.000 0.315 127 E C -1.996 174.253 176.600 -0.586 0.000 0.917 127 E CA -0.571 55.529 56.400 -0.501 0.000 0.796 127 E CB 0.529 30.111 29.700 -0.197 0.000 1.323 127 E HN 0.742 nan 8.360 nan 0.000 0.397 128 W N 4.715 125.763 121.300 -0.420 0.000 2.437 128 W HA 0.271 4.941 4.660 0.015 0.000 0.312 128 W C 0.423 176.847 176.519 -0.158 0.000 1.242 128 W CA -0.398 56.745 57.345 -0.336 0.000 1.340 128 W CB 0.708 29.897 29.460 -0.451 0.000 1.327 128 W HN 0.113 nan 8.180 nan 0.000 0.476 129 K N 2.422 122.898 120.400 0.126 0.000 2.156 129 K HA 0.087 4.416 4.320 0.014 0.000 0.271 129 K C -0.419 176.363 176.600 0.303 0.000 0.995 129 K CA -0.906 55.480 56.287 0.165 0.000 0.890 129 K CB 1.054 33.600 32.500 0.076 0.000 1.073 129 K HN 0.222 nan 8.250 nan 0.000 0.454 130 D N 3.760 124.385 120.400 0.376 0.000 2.352 130 D HA 0.022 4.671 4.640 0.014 0.000 0.245 130 D C 0.179 176.681 176.300 0.336 0.000 1.224 130 D CA -0.087 54.212 54.000 0.498 0.000 0.879 130 D CB 0.628 41.716 40.800 0.480 0.000 1.057 130 D HN 0.279 nan 8.370 nan 0.000 0.491 131 M N 2.824 122.605 119.600 0.301 0.000 2.551 131 M HA 0.288 4.776 4.480 0.014 0.000 0.252 131 M C 1.027 177.354 176.300 0.045 0.000 1.219 131 M CA -0.135 55.254 55.300 0.149 0.000 0.978 131 M CB -0.646 32.026 32.600 0.120 0.000 1.533 131 M HN 0.575 nan 8.290 nan 0.000 0.474 132 G N 2.357 111.194 108.800 0.062 0.000 2.796 132 G HA2 -0.162 3.806 3.960 0.014 0.000 0.226 132 G HA3 -0.162 3.806 3.960 0.014 0.000 0.226 132 G C -2.831 171.727 174.900 -0.569 0.000 1.381 132 G CA -1.084 43.737 45.100 -0.465 0.000 0.867 132 G HN 0.251 nan 8.290 nan 0.000 0.552 133 P HA 0.350 nan 4.420 nan 0.000 0.271 133 P C 0.713 177.806 177.300 -0.346 0.000 1.218 133 P CA 0.105 62.762 63.100 -0.739 0.000 0.780 133 P CB 1.473 32.599 31.700 -0.957 0.000 0.901 134 V N 3.181 122.961 119.914 -0.224 0.000 2.806 134 V HA 0.282 4.410 4.120 0.014 0.000 0.239 134 V C 1.201 177.231 176.094 -0.106 0.000 1.113 134 V CA 0.755 62.992 62.300 -0.105 0.000 1.137 134 V CB -0.014 31.816 31.823 0.010 0.000 0.865 134 V HN 0.529 nan 8.190 nan 0.000 0.482 135 I N 0.007 120.486 120.570 -0.151 0.000 2.828 135 I HA 0.432 4.610 4.170 0.014 0.000 0.295 135 I C -1.831 174.232 176.117 -0.090 0.000 1.459 135 I CA -0.588 60.651 61.300 -0.102 0.000 1.015 135 I CB 2.165 40.033 38.000 -0.219 0.000 1.345 135 I HN 0.446 nan 8.210 nan 0.000 0.449 136 H N 3.001 122.011 119.070 -0.099 0.000 2.949 136 H HA 0.797 5.358 4.556 0.009 0.000 0.356 136 H C -1.831 173.553 175.328 0.094 0.000 1.212 136 H CA -0.747 55.266 56.048 -0.059 0.000 1.136 136 H CB 1.701 31.445 29.762 -0.031 0.000 1.869 136 H HN 0.494 nan 8.280 nan 0.000 0.556 137 S N 0.249 115.907 115.700 -0.069 0.000 2.548 137 S HA 0.571 5.050 4.470 0.014 0.000 0.286 137 S C -0.206 174.286 174.600 -0.180 0.000 1.098 137 S CA -0.341 57.675 58.200 -0.306 0.000 0.930 137 S CB 2.009 64.950 63.200 -0.431 0.000 1.070 137 S HN 1.063 nan 8.310 nan 0.000 0.480 138 T N -1.483 112.929 114.554 -0.238 0.000 2.927 138 T HA 0.758 5.117 4.350 0.014 0.000 0.286 138 T C 1.361 175.942 174.700 -0.200 0.000 1.040 138 T CA -0.437 61.596 62.100 -0.112 0.000 1.010 138 T CB 1.036 69.887 68.868 -0.028 0.000 1.177 138 T HN 1.076 nan 8.240 nan 0.000 0.546 139 A N 0.847 123.598 122.820 -0.116 0.000 2.076 139 A HA -0.016 4.313 4.320 0.014 0.000 0.220 139 A C 2.375 179.911 177.584 -0.079 0.000 1.160 139 A CA 1.974 53.955 52.037 -0.095 0.000 0.653 139 A CB -1.360 17.630 19.000 -0.017 0.000 0.801 139 A HN 1.189 nan 8.150 nan 0.000 0.455 140 S N -0.588 115.063 115.700 -0.082 0.000 2.527 140 S HA 0.032 4.510 4.470 0.014 0.000 0.222 140 S C 0.207 174.749 174.600 -0.096 0.000 0.985 140 S CA -0.100 58.068 58.200 -0.053 0.000 0.921 140 S CB -0.180 63.003 63.200 -0.028 0.000 0.772 140 S HN 0.459 nan 8.310 nan 0.000 0.529 141 D N 3.365 123.627 120.400 -0.231 0.000 2.313 141 D HA 0.126 4.775 4.640 0.014 0.000 0.247 141 D C 0.506 176.628 176.300 -0.296 0.000 1.094 141 D CA -0.136 53.647 54.000 -0.361 0.000 0.925 141 D CB 0.565 40.868 40.800 -0.828 0.000 1.188 141 D HN 0.436 nan 8.370 nan 0.000 0.430 142 N N 1.049 119.678 118.700 -0.118 0.000 2.327 142 N HA -0.044 4.705 4.740 0.014 0.000 0.231 142 N C -0.763 174.883 175.510 0.228 0.000 1.130 142 N CA -0.267 52.856 53.050 0.122 0.000 0.845 142 N CB -0.207 38.392 38.487 0.186 0.000 1.073 142 N HN 0.424 nan 8.380 nan 0.000 0.496 143 Y N -2.667 117.642 120.300 0.015 0.000 2.670 143 Y HA 0.628 5.198 4.550 0.034 0.000 0.334 143 Y C -1.562 174.268 175.900 -0.117 0.000 1.185 143 Y CA -1.665 56.478 58.100 0.072 0.000 1.053 143 Y CB 0.505 39.025 38.460 0.100 0.000 1.298 143 Y HN -0.135 nan 8.280 nan 0.000 0.459 144 N N 0.810 119.679 118.700 0.281 0.000 2.399 144 N HA 0.574 5.323 4.740 0.014 0.000 0.280 144 N C -1.270 174.499 175.510 0.432 0.000 1.008 144 N CA -0.378 52.730 53.050 0.096 0.000 0.894 144 N CB 1.869 40.409 38.487 0.089 0.000 1.273 144 N HN 1.030 nan 8.380 nan 0.000 0.486 145 A N 4.793 127.769 122.820 0.260 0.000 3.037 145 A HA 0.424 4.753 4.320 0.014 0.000 0.272 145 A C 0.210 177.807 177.584 0.021 0.000 1.723 145 A CA -0.246 51.830 52.037 0.065 0.000 1.413 145 A CB -1.365 17.570 19.000 -0.108 0.000 1.112 145 A HN 0.700 nan 8.150 nan 0.000 0.606 146 I N -4.067 116.649 120.570 0.242 0.000 3.195 146 I HA 0.778 4.956 4.170 0.014 0.000 0.313 146 I C 0.264 176.629 176.117 0.414 0.000 1.237 146 I CA -0.824 60.646 61.300 0.284 0.000 0.963 146 I CB 1.817 40.061 38.000 0.406 0.000 1.278 146 I HN 1.052 nan 8.210 nan 0.000 0.460 147 A N 1.364 124.454 122.820 0.451 0.000 2.578 147 A HA -0.064 4.265 4.320 0.014 0.000 0.298 147 A C -2.508 175.314 177.584 0.395 0.000 1.472 147 A CA 0.270 52.605 52.037 0.496 0.000 0.734 147 A CB -2.401 16.907 19.000 0.513 0.000 1.091 147 A HN 0.685 nan 8.150 nan 0.000 0.426 148 P HA 0.318 nan 4.420 nan 0.000 0.274 148 P C -0.440 176.969 177.300 0.183 0.000 1.237 148 P CA -0.238 62.997 63.100 0.225 0.000 0.793 148 P CB 0.987 32.760 31.700 0.121 0.000 0.977 149 N N 0.810 119.538 118.700 0.048 0.000 2.455 149 N HA 0.233 4.982 4.740 0.014 0.000 0.285 149 N C -1.917 173.495 175.510 -0.163 0.000 1.080 149 N CA -0.449 52.569 53.050 -0.052 0.000 0.932 149 N CB 2.026 40.417 38.487 -0.160 0.000 1.610 149 N HN 0.010 nan 8.380 nan 0.000 0.493 150 V N 2.647 122.464 119.914 -0.162 0.000 2.483 150 V HA 0.609 4.738 4.120 0.014 0.000 0.295 150 V C -0.192 175.776 176.094 -0.210 0.000 1.035 150 V CA -0.607 61.541 62.300 -0.253 0.000 0.896 150 V CB 1.563 33.215 31.823 -0.285 0.000 0.986 150 V HN 0.474 nan 8.190 nan 0.000 0.447 151 V N 5.295 125.021 119.914 -0.314 0.000 2.888 151 V HA 0.619 4.748 4.120 0.014 0.000 0.309 151 V C -1.670 174.154 176.094 -0.451 0.000 1.114 151 V CA -0.512 61.621 62.300 -0.277 0.000 0.940 151 V CB 2.167 33.997 31.823 0.013 0.000 1.021 151 V HN 0.663 nan 8.190 nan 0.000 0.426 152 F N 4.782 124.272 119.950 -0.766 0.000 2.404 152 F HA 0.498 5.034 4.527 0.016 0.000 0.354 152 F C 0.518 176.361 175.800 0.071 0.000 1.122 152 F CA -0.817 56.962 58.000 -0.368 0.000 1.080 152 F CB 1.219 39.931 39.000 -0.481 0.000 1.131 152 F HN 0.763 nan 8.300 nan 0.000 0.471 153 D N 1.341 121.932 120.400 0.319 0.000 2.393 153 D HA 0.021 4.670 4.640 0.014 0.000 0.246 153 D C 0.874 177.401 176.300 0.380 0.000 1.275 153 D CA -0.226 54.002 54.000 0.381 0.000 0.979 153 D CB 0.460 41.403 40.800 0.239 0.000 1.101 153 D HN 0.624 nan 8.370 nan 0.000 0.505 154 Q N -0.884 119.137 119.800 0.368 0.000 2.197 154 Q HA -0.198 4.150 4.340 0.014 0.000 0.207 154 Q C 1.110 177.223 176.000 0.189 0.000 0.984 154 Q CA 1.585 57.524 55.803 0.227 0.000 0.869 154 Q CB -0.180 28.644 28.738 0.143 0.000 0.906 154 Q HN 0.522 nan 8.270 nan 0.000 0.426 155 E N -0.900 119.414 120.200 0.191 0.000 2.494 155 E HA 0.077 4.436 4.350 0.014 0.000 0.193 155 E C 0.766 177.457 176.600 0.151 0.000 1.074 155 E CA 0.546 57.031 56.400 0.141 0.000 0.867 155 E CB 0.267 30.038 29.700 0.119 0.000 0.924 155 E HN 0.477 nan 8.360 nan 0.000 0.502 156 G N 1.040 109.972 108.800 0.220 0.000 2.159 156 G HA2 -0.369 3.600 3.960 0.014 0.000 0.256 156 G HA3 -0.369 3.600 3.960 0.014 0.000 0.256 156 G C 0.291 175.330 174.900 0.232 0.000 0.977 156 G CA 0.355 45.614 45.100 0.265 0.000 0.652 156 G HN 0.313 nan 8.290 nan 0.000 0.531 157 Q N 1.676 121.552 119.800 0.128 0.000 2.295 157 Q HA 0.532 4.880 4.340 0.014 0.000 0.259 157 Q C -2.075 173.746 176.000 -0.299 0.000 0.976 157 Q CA -2.250 53.498 55.803 -0.091 0.000 0.923 157 Q CB 1.219 29.913 28.738 -0.073 0.000 1.185 157 Q HN 0.326 nan 8.270 nan 0.000 0.410 158 P HA 0.142 nan 4.420 nan 0.000 0.280 158 P C -1.304 175.537 177.300 -0.765 0.000 1.244 158 P CA -0.193 62.220 63.100 -1.145 0.000 0.784 158 P CB 0.483 31.232 31.700 -1.585 0.000 0.913 159 W N 2.680 123.620 121.300 -0.600 0.000 2.915 159 W HA 0.505 5.173 4.660 0.013 0.000 0.337 159 W C -0.746 175.550 176.519 -0.372 0.000 1.102 159 W CA -0.689 56.422 57.345 -0.390 0.000 1.224 159 W CB 1.726 31.006 29.460 -0.299 0.000 1.416 159 W HN 0.142 nan 8.180 nan 0.000 0.503 160 L N 3.580 124.783 121.223 -0.034 0.000 2.305 160 L HA 0.711 5.060 4.340 0.014 0.000 0.284 160 L C -0.013 176.892 176.870 0.059 0.000 1.013 160 L CA -0.247 54.545 54.840 -0.080 0.000 0.819 160 L CB 0.853 42.837 42.059 -0.125 0.000 1.227 160 L HN 0.354 nan 8.230 nan 0.000 0.417 161 S N 4.217 119.929 115.700 0.020 0.000 2.578 161 S HA 0.940 5.419 4.470 0.014 0.000 0.301 161 S C -0.515 174.164 174.600 0.132 0.000 1.091 161 S CA -0.468 57.722 58.200 -0.017 0.000 1.032 161 S CB 1.607 64.751 63.200 -0.094 0.000 1.064 161 S HN 0.757 nan 8.310 nan 0.000 0.508 162 F N -1.963 117.976 119.950 -0.018 0.000 3.122 162 F HA 0.882 5.415 4.527 0.010 0.000 0.325 162 F C -0.336 175.512 175.800 0.079 0.000 1.162 162 F CA -0.159 57.867 58.000 0.044 0.000 0.876 162 F CB 0.730 39.755 39.000 0.043 0.000 1.429 162 F HN 1.332 nan 8.300 nan 0.000 0.484 163 G N 0.159 109.200 108.800 0.400 0.000 2.402 163 G HA2 0.522 4.491 3.960 0.014 0.000 0.666 163 G HA3 0.522 4.491 3.960 0.014 0.000 0.666 163 G C -1.552 173.568 174.900 0.366 0.000 1.402 163 G CA -0.353 44.925 45.100 0.297 0.000 0.920 163 G HN 1.883 nan 8.290 nan 0.000 0.651 164 S N 0.568 116.543 115.700 0.458 0.000 2.616 164 S HA 0.713 5.191 4.470 0.014 0.000 0.276 164 S C 0.029 175.120 174.600 0.820 0.000 1.159 164 S CA 0.408 58.967 58.200 0.599 0.000 1.000 164 S CB -0.187 63.410 63.200 0.661 0.000 1.117 164 S HN 2.036 nan 8.310 nan 0.000 0.464 165 F N 2.355 122.499 119.950 0.323 0.000 2.180 165 F HA -0.250 4.284 4.527 0.013 0.000 0.317 165 F C 1.343 177.376 175.800 0.388 0.000 0.129 165 F CA 1.525 59.670 58.000 0.243 0.000 0.910 165 F CB -1.137 37.916 39.000 0.088 0.000 4.124 165 F HN 0.851 nan 8.300 nan 0.000 0.145 166 W N -1.272 120.203 121.300 0.292 0.000 1.922 166 W HA -0.399 4.264 4.660 0.005 0.000 0.275 166 W C 2.074 178.661 176.519 0.113 0.000 1.129 166 W CA 2.257 59.706 57.345 0.173 0.000 1.077 166 W CB -2.007 27.553 29.460 0.167 0.000 0.883 166 W HN 0.941 nan 8.180 nan 0.000 0.546 167 S N 1.925 117.856 115.700 0.384 0.000 2.481 167 S HA 0.350 4.829 4.470 0.014 0.000 0.231 167 S C 0.978 175.656 174.600 0.130 0.000 0.996 167 S CA 2.376 60.700 58.200 0.206 0.000 0.942 167 S CB 0.341 63.660 63.200 0.199 0.000 0.768 167 S HN 1.872 nan 8.310 nan 0.000 0.520 168 G N 1.230 110.128 108.800 0.165 0.000 2.384 168 G HA2 -0.043 3.926 3.960 0.014 0.000 0.200 168 G HA3 -0.043 3.926 3.960 0.014 0.000 0.200 168 G C -0.867 174.051 174.900 0.030 0.000 1.205 168 G CA -0.457 44.687 45.100 0.072 0.000 1.116 168 G HN 0.321 nan 8.290 nan 0.000 0.547 169 I N 2.384 122.928 120.570 -0.043 0.000 2.416 169 I HA 0.342 4.521 4.170 0.014 0.000 0.288 169 I C 0.454 176.421 176.117 -0.250 0.000 1.051 169 I CA -0.112 61.107 61.300 -0.136 0.000 1.375 169 I CB 0.868 38.795 38.000 -0.121 0.000 1.407 169 I HN 0.416 nan 8.210 nan 0.000 0.516 170 Q N 5.186 124.683 119.800 -0.505 0.000 2.241 170 Q HA 0.701 5.050 4.340 0.014 0.000 0.262 170 Q C -0.994 174.687 176.000 -0.532 0.000 1.014 170 Q CA -0.975 54.452 55.803 -0.626 0.000 0.885 170 Q CB 2.948 31.018 28.738 -1.113 0.000 1.311 170 Q HN 0.495 nan 8.270 nan 0.000 0.461 171 L N 1.257 122.297 121.223 -0.306 0.000 2.455 171 L HA 0.695 5.044 4.340 0.014 0.000 0.264 171 L C -1.670 175.226 176.870 0.044 0.000 0.968 171 L CA -0.469 54.307 54.840 -0.106 0.000 0.827 171 L CB 2.014 44.022 42.059 -0.086 0.000 1.317 171 L HN 0.730 nan 8.230 nan 0.000 0.407 172 I N 2.727 123.390 120.570 0.156 0.000 2.775 172 I HA 0.341 4.519 4.170 0.014 0.000 0.295 172 I C -0.926 175.184 176.117 -0.012 0.000 1.287 172 I CA -0.383 60.982 61.300 0.108 0.000 1.029 172 I CB 2.134 40.165 38.000 0.051 0.000 1.282 172 I HN 0.691 nan 8.210 nan 0.000 0.426 173 Q N 5.568 125.178 119.800 -0.316 0.000 2.352 173 Q HA 0.443 4.792 4.340 0.014 0.000 0.260 173 Q C -1.306 174.410 176.000 -0.473 0.000 0.976 173 Q CA -0.040 55.301 55.803 -0.770 0.000 0.881 173 Q CB 1.309 29.486 28.738 -0.935 0.000 1.235 173 Q HN 0.487 nan 8.270 nan 0.000 0.419 174 L N 1.341 122.249 121.223 -0.525 0.000 2.330 174 L HA 0.400 4.749 4.340 0.014 0.000 0.271 174 L C -0.002 176.653 176.870 -0.357 0.000 1.013 174 L CA -0.844 53.775 54.840 -0.367 0.000 0.816 174 L CB 1.552 43.388 42.059 -0.373 0.000 1.287 174 L HN 0.613 nan 8.230 nan 0.000 0.435 175 D N 0.169 120.429 120.400 -0.235 0.000 2.256 175 D HA 0.055 4.704 4.640 0.014 0.000 0.250 175 D C 0.951 177.164 176.300 -0.144 0.000 1.093 175 D CA -0.187 53.707 54.000 -0.176 0.000 0.882 175 D CB 2.087 42.821 40.800 -0.110 0.000 1.185 175 D HN 0.732 nan 8.370 nan 0.000 0.437 176 T N 1.372 115.870 114.554 -0.093 0.000 2.833 176 T HA -0.154 4.204 4.350 0.014 0.000 0.269 176 T C 1.235 176.012 174.700 0.127 0.000 1.054 176 T CA 0.872 62.995 62.100 0.039 0.000 1.135 176 T CB 0.103 69.066 68.868 0.158 0.000 0.869 176 T HN 0.378 nan 8.240 nan 0.000 0.466 177 E N 1.701 121.936 120.200 0.059 0.000 2.021 177 E HA -0.037 4.321 4.350 0.014 0.000 0.189 177 E C 2.756 179.399 176.600 0.071 0.000 0.980 177 E CA 1.887 58.328 56.400 0.068 0.000 0.803 177 E CB -1.008 28.711 29.700 0.032 0.000 0.766 177 E HN 0.827 nan 8.360 nan 0.000 0.449 178 T N -1.384 113.188 114.554 0.031 0.000 3.014 178 T HA -0.004 4.355 4.350 0.014 0.000 0.263 178 T C 1.157 175.883 174.700 0.044 0.000 1.078 178 T CA 0.482 62.605 62.100 0.038 0.000 1.135 178 T CB 0.056 68.926 68.868 0.004 0.000 0.895 178 T HN -0.048 nan 8.240 nan 0.000 0.480 179 M N 0.544 120.131 119.600 -0.021 0.000 2.653 179 M HA -0.120 4.368 4.480 0.014 0.000 0.203 179 M C -0.545 175.765 176.300 0.016 0.000 0.502 179 M CA 0.948 56.203 55.300 -0.075 0.000 0.601 179 M CB -2.071 30.425 32.600 -0.174 0.000 2.228 179 M HN 0.545 nan 8.290 nan 0.000 0.711 180 K N 0.073 120.459 120.400 -0.023 0.000 2.443 180 K HA 0.654 4.982 4.320 0.014 0.000 0.251 180 K C -2.326 174.229 176.600 -0.076 0.000 0.972 180 K CA -1.582 54.695 56.287 -0.017 0.000 0.833 180 K CB 2.743 35.237 32.500 -0.009 0.000 1.317 180 K HN -0.079 nan 8.250 nan 0.000 0.441 181 P HA 0.053 nan 4.420 nan 0.000 0.275 181 P C -0.748 176.502 177.300 -0.083 0.000 1.228 181 P CA -0.240 62.797 63.100 -0.107 0.000 0.786 181 P CB 0.820 32.468 31.700 -0.086 0.000 0.927 182 A N 2.694 125.456 122.820 -0.098 0.000 2.466 182 A HA 0.319 4.647 4.320 0.014 0.000 0.238 182 A C 1.797 179.352 177.584 -0.049 0.000 1.074 182 A CA 0.392 52.385 52.037 -0.073 0.000 0.774 182 A CB -0.539 18.412 19.000 -0.082 0.000 1.015 182 A HN 0.610 nan 8.150 nan 0.000 0.498 183 A N 0.423 123.224 122.820 -0.032 0.000 1.978 183 A HA -0.143 4.186 4.320 0.014 0.000 0.220 183 A C 1.682 179.259 177.584 -0.012 0.000 1.170 183 A CA 1.879 53.907 52.037 -0.014 0.000 0.636 183 A CB -0.355 18.640 19.000 -0.008 0.000 0.810 183 A HN 0.850 nan 8.150 nan 0.000 0.448 184 Q N -0.582 119.204 119.800 -0.023 0.000 2.204 184 Q HA 0.447 4.796 4.340 0.014 0.000 0.209 184 Q C 0.312 176.294 176.000 -0.031 0.000 0.861 184 Q CA -0.091 55.700 55.803 -0.020 0.000 0.971 184 Q CB 0.356 29.083 28.738 -0.019 0.000 1.095 184 Q HN 0.599 nan 8.270 nan 0.000 0.486 185 A N 1.645 124.438 122.820 -0.045 0.000 2.483 185 A HA 0.035 4.364 4.320 0.014 0.000 0.238 185 A C -0.040 177.521 177.584 -0.039 0.000 1.070 185 A CA -0.094 51.905 52.037 -0.062 0.000 0.770 185 A CB 0.248 19.192 19.000 -0.094 0.000 1.008 185 A HN 0.335 nan 8.150 nan 0.000 0.497 186 E N 1.327 121.507 120.200 -0.033 0.000 2.289 186 E HA 0.371 4.730 4.350 0.014 0.000 0.278 186 E C -1.150 175.444 176.600 -0.010 0.000 1.032 186 E CA -0.609 55.784 56.400 -0.012 0.000 0.854 186 E CB 0.664 30.365 29.700 0.001 0.000 1.046 186 E HN 0.524 nan 8.360 nan 0.000 0.409 187 L N 6.116 127.324 121.223 -0.026 0.000 2.265 187 L HA 0.357 4.706 4.340 0.014 0.000 0.288 187 L C -1.355 175.478 176.870 -0.063 0.000 1.058 187 L CA -0.162 54.640 54.840 -0.064 0.000 0.809 187 L CB 0.783 42.761 42.059 -0.135 0.000 1.179 187 L HN 0.568 nan 8.230 nan 0.000 0.429 188 L N 4.390 125.574 121.223 -0.064 0.000 2.329 188 L HA 0.538 4.886 4.340 0.014 0.000 0.279 188 L C 0.050 176.857 176.870 -0.104 0.000 1.014 188 L CA -0.598 54.209 54.840 -0.055 0.000 0.814 188 L CB 1.856 43.906 42.059 -0.015 0.000 1.257 188 L HN 0.497 nan 8.230 nan 0.000 0.424 189 T N 3.626 118.136 114.554 -0.074 0.000 2.743 189 T HA 0.369 4.727 4.350 0.014 0.000 0.293 189 T C 1.098 175.767 174.700 -0.052 0.000 0.945 189 T CA -0.231 61.822 62.100 -0.078 0.000 1.030 189 T CB 0.780 69.630 68.868 -0.030 0.000 0.912 189 T HN 0.603 nan 8.240 nan 0.000 0.483 190 I N -0.089 120.439 120.570 -0.069 0.000 4.227 190 I HA 0.728 4.907 4.170 0.014 0.000 0.334 190 I C 0.488 176.600 176.117 -0.009 0.000 1.341 190 I CA -0.573 60.716 61.300 -0.018 0.000 1.123 190 I CB 0.418 38.406 38.000 -0.021 0.000 1.097 190 I HN 0.500 nan 8.210 nan 0.000 0.399 191 A N 0.549 123.346 122.820 -0.038 0.000 2.566 191 A HA 0.782 5.110 4.320 0.014 0.000 0.297 191 A C -0.770 176.803 177.584 -0.018 0.000 1.059 191 A CA -0.265 51.763 52.037 -0.016 0.000 0.691 191 A CB 1.704 20.683 19.000 -0.035 0.000 1.282 191 A HN 0.167 nan 8.150 nan 0.000 0.401 192 S N 0.307 115.996 115.700 -0.019 0.000 2.542 192 S HA 0.464 4.943 4.470 0.014 0.000 0.276 192 S C 0.224 174.760 174.600 -0.107 0.000 1.148 192 S CA -0.607 57.559 58.200 -0.057 0.000 0.886 192 S CB 1.122 64.300 63.200 -0.035 0.000 1.109 192 S HN 0.651 nan 8.310 nan 0.000 0.458 193 R N 2.252 122.633 120.500 -0.199 0.000 2.148 193 R HA 0.147 4.495 4.340 0.014 0.000 0.223 193 R C 1.815 178.011 176.300 -0.174 0.000 1.088 193 R CA 1.221 57.151 56.100 -0.284 0.000 0.985 193 R CB -1.121 28.937 30.300 -0.403 0.000 0.880 193 R HN 1.488 nan 8.270 nan 0.000 0.451 194 G N 1.176 109.903 108.800 -0.121 0.000 2.148 194 G HA2 -0.298 3.670 3.960 0.014 0.000 0.254 194 G HA3 -0.298 3.670 3.960 0.014 0.000 0.254 194 G C -0.146 174.707 174.900 -0.079 0.000 0.981 194 G CA 0.647 45.701 45.100 -0.078 0.000 0.670 194 G HN 0.424 nan 8.290 nan 0.000 0.528 195 E N -0.458 119.679 120.200 -0.106 0.000 2.316 195 E HA 0.665 5.024 4.350 0.014 0.000 0.258 195 E C -0.709 175.847 176.600 -0.073 0.000 0.952 195 E CA -0.933 55.415 56.400 -0.088 0.000 0.818 195 E CB 1.217 30.851 29.700 -0.110 0.000 1.260 195 E HN 0.132 nan 8.360 nan 0.000 0.416 196 E N 2.370 122.544 120.200 -0.044 0.000 2.244 196 E HA 0.281 4.640 4.350 0.014 0.000 0.260 196 E C -2.163 174.441 176.600 0.007 0.000 0.884 196 E CA -1.682 54.702 56.400 -0.027 0.000 0.777 196 E CB 1.319 31.003 29.700 -0.028 0.000 1.197 196 E HN 0.431 nan 8.360 nan 0.000 0.416 197 P HA 0.180 nan 4.420 nan 0.000 0.272 197 P C -0.254 177.040 177.300 -0.011 0.000 1.240 197 P CA -0.481 62.666 63.100 0.077 0.000 0.791 197 P CB 0.811 32.668 31.700 0.261 0.000 0.978 198 N N 0.443 119.085 118.700 -0.096 0.000 2.918 198 N HA 0.291 5.040 4.740 0.014 0.000 0.247 198 N C -0.465 174.600 175.510 -0.741 0.000 1.117 198 N CA -0.394 52.487 53.050 -0.281 0.000 1.005 198 N CB -0.557 37.833 38.487 -0.161 0.000 1.297 198 N HN 0.452 nan 8.380 nan 0.000 0.513 199 A N 4.164 126.516 122.820 -0.780 0.000 2.981 199 A HA 0.315 4.644 4.320 0.014 0.000 0.280 199 A C 0.067 177.237 177.584 -0.690 0.000 1.743 199 A CA -0.278 51.086 52.037 -1.122 0.000 1.430 199 A CB -0.831 17.726 19.000 -0.739 0.000 1.085 199 A HN 0.718 nan 8.150 nan 0.000 0.597 200 I N 1.228 121.436 120.570 -0.604 0.000 2.656 200 I HA 0.580 4.759 4.170 0.014 0.000 0.292 200 I C -0.796 175.310 176.117 -0.018 0.000 1.144 200 I CA -0.402 60.807 61.300 -0.151 0.000 1.038 200 I CB 1.906 39.850 38.000 -0.093 0.000 1.244 200 I HN 0.817 nan 8.210 nan 0.000 0.420 201 E N 5.864 126.139 120.200 0.124 0.000 2.402 201 E HA 0.599 4.958 4.350 0.014 0.000 0.270 201 E C -0.631 176.034 176.600 0.108 0.000 1.131 201 E CA -0.600 55.923 56.400 0.205 0.000 0.884 201 E CB 1.210 31.156 29.700 0.411 0.000 1.564 201 E HN 1.259 nan 8.360 nan 0.000 0.456 202 A N 0.173 123.050 122.820 0.096 0.000 2.416 202 A HA -0.089 4.240 4.320 0.014 0.000 0.293 202 A C -2.226 175.309 177.584 -0.081 0.000 1.452 202 A CA 0.671 52.606 52.037 -0.170 0.000 0.738 202 A CB -1.887 16.707 19.000 -0.677 0.000 1.123 202 A HN 0.483 nan 8.150 nan 0.000 0.389 203 P HA 0.638 nan 4.420 nan 0.000 0.274 203 P C -0.521 176.875 177.300 0.160 0.000 1.237 203 P CA -0.053 63.081 63.100 0.056 0.000 0.793 203 P CB 0.795 32.491 31.700 -0.007 0.000 0.977 204 F N 1.786 121.771 119.950 0.058 0.000 2.722 204 F HA 0.454 4.989 4.527 0.014 0.000 0.336 204 F C -1.176 174.757 175.800 0.221 0.000 1.216 204 F CA -0.676 57.390 58.000 0.111 0.000 1.065 204 F CB 0.950 39.963 39.000 0.022 0.000 1.325 204 F HN 0.094 nan 8.300 nan 0.000 0.524 205 I N 6.789 127.427 120.570 0.114 0.000 2.441 205 I HA 0.709 4.888 4.170 0.014 0.000 0.295 205 I C -0.783 175.592 176.117 0.430 0.000 0.994 205 I CA -1.237 60.245 61.300 0.304 0.000 1.144 205 I CB 1.838 39.914 38.000 0.127 0.000 1.314 205 I HN 0.433 nan 8.210 nan 0.000 0.445 206 V N 2.681 122.975 119.914 0.633 0.000 3.007 206 V HA 0.584 4.713 4.120 0.014 0.000 0.311 206 V C -0.918 175.488 176.094 0.519 0.000 1.120 206 V CA -0.800 61.877 62.300 0.628 0.000 0.980 206 V CB 1.605 33.911 31.823 0.805 0.000 1.033 206 V HN 0.934 nan 8.190 nan 0.000 0.429 207 C N 4.225 123.694 119.300 0.282 0.000 2.329 207 C HA 0.885 5.353 4.460 0.014 0.000 0.329 207 C C -0.112 174.779 174.990 -0.165 0.000 1.275 207 C CA -0.237 58.780 59.018 -0.003 0.000 1.726 207 C CB 0.579 28.227 27.740 -0.153 0.000 2.291 207 C HN 1.190 nan 8.230 nan 0.000 0.514 208 R N 5.106 125.533 120.500 -0.122 0.000 2.512 208 R HA 0.286 4.634 4.340 0.014 0.000 0.291 208 R C -0.520 175.704 176.300 -0.127 0.000 1.097 208 R CA -0.228 55.700 56.100 -0.287 0.000 0.940 208 R CB 0.408 30.363 30.300 -0.575 0.000 1.198 208 R HN 0.952 nan 8.270 nan 0.000 0.429 209 N N 3.100 121.693 118.700 -0.179 0.000 2.667 209 N HA -0.201 4.548 4.740 0.014 0.000 0.263 209 N C 0.479 175.924 175.510 -0.108 0.000 1.038 209 N CA 1.659 54.645 53.050 -0.106 0.000 0.749 209 N CB -0.841 37.617 38.487 -0.047 0.000 0.892 209 N HN 1.130 nan 8.380 nan 0.000 0.546 210 G N -1.545 107.124 108.800 -0.219 0.000 2.168 210 G HA2 -0.364 3.605 3.960 0.014 0.000 0.263 210 G HA3 -0.364 3.605 3.960 0.014 0.000 0.263 210 G C -0.299 174.280 174.900 -0.535 0.000 0.977 210 G CA 0.905 45.795 45.100 -0.351 0.000 0.659 210 G HN 0.551 nan 8.290 nan 0.000 0.533 211 Y N -1.237 118.851 120.300 -0.353 0.000 2.536 211 Y HA 0.679 5.237 4.550 0.014 0.000 0.347 211 Y C -0.208 175.388 175.900 -0.507 0.000 1.000 211 Y CA -1.482 56.362 58.100 -0.426 0.000 1.051 211 Y CB 1.492 39.672 38.460 -0.466 0.000 1.259 211 Y HN 0.093 nan 8.280 nan 0.000 0.468 212 Y N 1.857 122.136 120.300 -0.035 0.000 2.331 212 Y HA 0.413 4.972 4.550 0.016 0.000 0.338 212 Y C -1.171 174.771 175.900 0.069 0.000 0.976 212 Y CA -1.036 57.119 58.100 0.092 0.000 1.137 212 Y CB 0.717 39.223 38.460 0.076 0.000 1.172 212 Y HN 0.416 nan 8.280 nan 0.000 0.478 213 Y N 3.862 124.404 120.300 0.404 0.000 2.331 213 Y HA 0.412 4.970 4.550 0.014 0.000 0.338 213 Y C -0.542 175.521 175.900 0.272 0.000 0.976 213 Y CA -1.012 57.260 58.100 0.287 0.000 1.137 213 Y CB 1.305 39.939 38.460 0.289 0.000 1.172 213 Y HN 0.441 nan 8.280 nan 0.000 0.478 214 L N 5.481 126.789 121.223 0.142 0.000 2.262 214 L HA 0.556 4.904 4.340 0.014 0.000 0.288 214 L C -1.633 175.191 176.870 -0.077 0.000 1.035 214 L CA -0.517 54.288 54.840 -0.058 0.000 0.820 214 L CB -0.466 41.230 42.059 -0.605 0.000 1.204 214 L HN 0.318 nan 8.230 nan 0.000 0.424 215 F N 5.157 125.150 119.950 0.071 0.000 2.404 215 F HA 0.695 5.230 4.527 0.014 0.000 0.339 215 F C 0.451 176.208 175.800 -0.072 0.000 1.105 215 F CA -0.338 57.658 58.000 -0.006 0.000 1.087 215 F CB 1.668 40.662 39.000 -0.009 0.000 1.143 215 F HN 0.424 nan 8.300 nan 0.000 0.491 216 V N -1.366 118.536 119.914 -0.021 0.000 3.181 216 V HA 0.747 4.876 4.120 0.014 0.000 0.308 216 V C -0.758 175.214 176.094 -0.204 0.000 1.214 216 V CA -0.932 61.320 62.300 -0.079 0.000 1.053 216 V CB 1.808 33.610 31.823 -0.035 0.000 1.069 216 V HN 0.557 nan 8.190 nan 0.000 0.441 217 S N 1.950 117.551 115.700 -0.164 0.000 2.449 217 S HA 0.816 5.295 4.470 0.014 0.000 0.310 217 S C -1.003 173.632 174.600 0.059 0.000 1.096 217 S CA -0.245 57.783 58.200 -0.286 0.000 1.095 217 S CB 0.803 63.638 63.200 -0.608 0.000 1.007 217 S HN 0.537 nan 8.310 nan 0.000 0.474 218 F N 2.681 122.533 119.950 -0.164 0.000 2.399 218 F HA 0.432 4.968 4.527 0.015 0.000 0.328 218 F C 1.207 176.977 175.800 -0.050 0.000 1.084 218 F CA -0.902 57.025 58.000 -0.121 0.000 1.053 218 F CB 0.428 39.354 39.000 -0.122 0.000 1.209 218 F HN 0.588 nan 8.300 nan 0.000 0.502 219 D N -0.017 120.337 120.400 -0.077 0.000 3.369 219 D HA -0.290 4.359 4.640 0.014 0.000 0.217 219 D C -0.943 175.167 176.300 -0.317 0.000 1.532 219 D CA 0.891 54.617 54.000 -0.456 0.000 1.126 219 D CB -0.825 39.812 40.800 -0.272 0.000 0.683 219 D HN 0.189 nan 8.370 nan 0.000 0.827 220 F N 1.410 121.525 119.950 0.276 0.000 2.415 220 F HA 0.431 4.965 4.527 0.013 0.000 0.348 220 F C 1.275 176.991 175.800 -0.140 0.000 1.119 220 F CA -0.993 57.092 58.000 0.141 0.000 1.069 220 F CB 0.906 39.972 39.000 0.111 0.000 1.124 220 F HN 0.569 nan 8.300 nan 0.000 0.472 221 C N -0.561 118.603 119.300 -0.227 0.000 2.478 221 C HA 0.596 5.065 4.460 0.014 0.000 0.379 221 C C 1.099 176.024 174.990 -0.108 0.000 1.470 221 C CA -0.999 57.718 59.018 -0.502 0.000 2.066 221 C CB 0.890 28.322 27.740 -0.513 0.000 2.001 221 C HN 1.067 nan 8.230 nan 0.000 0.550 222 C N -0.358 118.909 119.300 -0.056 0.000 4.274 222 C HA -0.125 4.344 4.460 0.014 0.000 0.297 222 C C 0.887 175.727 174.990 -0.250 0.000 1.446 222 C CA 1.096 60.030 59.018 -0.140 0.000 2.016 222 C CB -3.381 24.266 27.740 -0.155 0.000 1.273 222 C HN 0.991 nan 8.230 nan 0.000 0.782 223 R N -0.155 120.121 120.500 -0.374 0.000 2.659 223 R HA 0.425 4.774 4.340 0.014 0.000 0.418 223 R C 1.421 177.549 176.300 -0.287 0.000 1.076 223 R CA 0.433 56.382 56.100 -0.253 0.000 1.093 223 R CB 0.573 30.784 30.300 -0.147 0.000 1.400 223 R HN 0.775 nan 8.270 nan 0.000 0.583 224 G N 2.440 110.985 108.800 -0.425 0.000 2.611 224 G HA2 -0.390 3.579 3.960 0.014 0.000 0.301 224 G HA3 -0.390 3.579 3.960 0.014 0.000 0.301 224 G C 0.826 175.618 174.900 -0.180 0.000 1.233 224 G CA 0.458 45.423 45.100 -0.226 0.000 0.993 224 G HN 0.408 nan 8.290 nan 0.000 0.553 225 I N -1.198 119.355 120.570 -0.027 0.000 3.334 225 I HA 0.265 4.444 4.170 0.014 0.000 0.282 225 I C 1.522 177.637 176.117 -0.003 0.000 1.313 225 I CA 2.038 63.350 61.300 0.021 0.000 1.396 225 I CB -0.271 37.748 38.000 0.032 0.000 1.054 225 I HN 0.474 nan 8.210 nan 0.000 0.495 226 E N 1.223 121.392 120.200 -0.052 0.000 2.465 226 E HA 0.207 4.566 4.350 0.014 0.000 0.195 226 E C 0.195 176.781 176.600 -0.024 0.000 1.028 226 E CA -0.267 56.118 56.400 -0.025 0.000 0.899 226 E CB 0.493 30.174 29.700 -0.031 0.000 1.032 226 E HN 0.410 nan 8.360 nan 0.000 0.468 227 S N 0.917 116.562 115.700 -0.093 0.000 2.576 227 S HA 0.071 4.550 4.470 0.014 0.000 0.276 227 S C 1.038 175.705 174.600 0.111 0.000 1.339 227 S CA -0.035 58.123 58.200 -0.069 0.000 1.039 227 S CB 1.034 64.030 63.200 -0.340 0.000 0.902 227 S HN 0.328 nan 8.310 nan 0.000 0.516 228 T N -1.178 113.496 114.554 0.200 0.000 3.200 228 T HA 0.226 4.585 4.350 0.014 0.000 0.284 228 T C -0.044 174.813 174.700 0.261 0.000 1.009 228 T CA -0.408 61.820 62.100 0.214 0.000 0.907 228 T CB -0.307 68.693 68.868 0.220 0.000 1.120 228 T HN 0.423 nan 8.240 nan 0.000 0.534 229 Y N 3.176 123.569 120.300 0.156 0.000 2.805 229 Y HA 0.325 4.883 4.550 0.014 0.000 0.337 229 Y C 0.633 176.579 175.900 0.076 0.000 1.252 229 Y CA -0.523 57.656 58.100 0.133 0.000 1.515 229 Y CB 0.320 38.899 38.460 0.198 0.000 1.305 229 Y HN 0.323 nan 8.280 nan 0.000 0.600 230 K N 4.284 124.726 120.400 0.071 0.000 2.527 230 K HA 0.530 4.859 4.320 0.014 0.000 0.260 230 K C -1.523 174.937 176.600 -0.233 0.000 0.937 230 K CA -0.823 55.435 56.287 -0.048 0.000 0.826 230 K CB 2.221 34.733 32.500 0.020 0.000 1.359 230 K HN 0.395 nan 8.250 nan 0.000 0.434 231 I N 2.054 122.472 120.570 -0.253 0.000 2.336 231 I HA 0.465 4.643 4.170 0.014 0.000 0.292 231 I C -0.335 175.575 176.117 -0.345 0.000 0.991 231 I CA -0.484 60.633 61.300 -0.304 0.000 1.227 231 I CB 1.630 39.492 38.000 -0.229 0.000 1.366 231 I HN 0.666 nan 8.210 nan 0.000 0.466 232 A N 5.969 128.482 122.820 -0.513 0.000 2.384 232 A HA 0.893 5.222 4.320 0.014 0.000 0.312 232 A C -1.246 176.105 177.584 -0.388 0.000 1.113 232 A CA -0.623 51.065 52.037 -0.582 0.000 0.779 232 A CB 2.205 20.444 19.000 -1.269 0.000 1.307 232 A HN 0.476 nan 8.150 nan 0.000 0.436 233 V N -0.074 119.664 119.914 -0.293 0.000 3.049 233 V HA 0.897 5.026 4.120 0.014 0.000 0.309 233 V C 0.027 176.117 176.094 -0.007 0.000 1.148 233 V CA 0.538 62.675 62.300 -0.272 0.000 0.990 233 V CB 2.275 33.804 31.823 -0.489 0.000 1.039 233 V HN 1.768 nan 8.190 nan 0.000 0.430 234 G N 4.224 113.060 108.800 0.061 0.000 2.708 234 G HA2 0.850 4.819 3.960 0.014 0.000 0.289 234 G HA3 0.850 4.819 3.960 0.014 0.000 0.289 234 G C -1.407 173.613 174.900 0.200 0.000 1.416 234 G CA -0.777 44.471 45.100 0.247 0.000 0.829 234 G HN 1.096 nan 8.290 nan 0.000 0.480 235 R N -1.723 118.846 120.500 0.114 0.000 2.817 235 R HA 0.868 5.217 4.340 0.014 0.000 0.268 235 R C -1.339 174.847 176.300 -0.191 0.000 1.027 235 R CA -0.837 55.149 56.100 -0.190 0.000 0.928 235 R CB 1.792 31.480 30.300 -1.019 0.000 1.228 235 R HN 0.859 nan 8.270 nan 0.000 0.469 236 S N -0.974 114.562 115.700 -0.273 0.000 2.543 236 S HA 0.277 4.756 4.470 0.014 0.000 0.274 236 S C -0.380 174.192 174.600 -0.048 0.000 1.149 236 S CA -0.862 57.164 58.200 -0.290 0.000 0.866 236 S CB 2.007 64.680 63.200 -0.880 0.000 1.111 236 S HN 0.770 nan 8.310 nan 0.000 0.457 237 K N 0.815 121.171 120.400 -0.074 0.000 2.228 237 K HA 0.100 4.428 4.320 0.014 0.000 0.202 237 K C -0.379 176.215 176.600 -0.009 0.000 1.051 237 K CA 0.660 56.840 56.287 -0.177 0.000 0.960 237 K CB 0.006 32.348 32.500 -0.264 0.000 0.743 237 K HN 0.557 nan 8.250 nan 0.000 0.458 238 D N 0.586 120.926 120.400 -0.099 0.000 2.217 238 D HA 0.072 4.721 4.640 0.014 0.000 0.243 238 D C 0.627 176.682 176.300 -0.408 0.000 1.054 238 D CA -0.216 53.679 54.000 -0.174 0.000 0.838 238 D CB 2.128 42.812 40.800 -0.192 0.000 1.162 238 D HN -0.084 nan 8.370 nan 0.000 0.472 239 I N 1.564 121.686 120.570 -0.748 0.000 2.567 239 I HA -0.251 3.927 4.170 0.014 0.000 0.257 239 I C 1.918 177.643 176.117 -0.652 0.000 1.184 239 I CA 1.249 61.928 61.300 -1.036 0.000 1.451 239 I CB 0.209 37.268 38.000 -1.568 0.000 1.089 239 I HN 0.369 nan 8.210 nan 0.000 0.441 240 T N -1.860 112.359 114.554 -0.559 0.000 3.129 240 T HA 0.464 4.822 4.350 0.014 0.000 0.251 240 T C 0.868 175.448 174.700 -0.199 0.000 1.117 240 T CA 0.215 62.103 62.100 -0.355 0.000 1.034 240 T CB -0.221 68.486 68.868 -0.267 0.000 0.968 240 T HN 0.638 nan 8.240 nan 0.000 0.526 241 G N 2.156 110.743 108.800 -0.355 0.000 2.610 241 G HA2 0.021 3.990 3.960 0.014 0.000 0.304 241 G HA3 0.021 3.990 3.960 0.014 0.000 0.304 241 G C -3.012 171.730 174.900 -0.262 0.000 1.309 241 G CA -0.691 44.180 45.100 -0.382 0.000 0.906 241 G HN 0.408 nan 8.290 nan 0.000 0.521 242 P HA 0.437 nan 4.420 nan 0.000 0.280 242 P C -1.056 176.135 177.300 -0.181 0.000 1.244 242 P CA -0.058 62.976 63.100 -0.111 0.000 0.784 242 P CB 0.494 32.169 31.700 -0.041 0.000 0.913 243 Y N 1.402 121.687 120.300 -0.026 0.000 2.359 243 Y HA 0.297 4.855 4.550 0.015 0.000 0.334 243 Y C 0.824 176.734 175.900 0.017 0.000 1.058 243 Y CA 0.120 58.212 58.100 -0.013 0.000 1.244 243 Y CB 1.037 39.485 38.460 -0.021 0.000 1.187 243 Y HN 0.097 nan 8.280 nan 0.000 0.510 244 V N 3.406 123.408 119.914 0.147 0.000 2.876 244 V HA 0.311 4.440 4.120 0.014 0.000 0.312 244 V C -0.498 175.733 176.094 0.229 0.000 1.085 244 V CA -1.130 61.255 62.300 0.141 0.000 0.945 244 V CB 2.092 33.972 31.823 0.094 0.000 1.017 244 V HN 0.794 nan 8.190 nan 0.000 0.428 245 D N 1.967 122.457 120.400 0.150 0.000 2.511 245 D HA 0.276 4.924 4.640 0.014 0.000 0.276 245 D C 0.829 177.062 176.300 -0.111 0.000 1.220 245 D CA -0.547 53.495 54.000 0.069 0.000 1.077 245 D CB 0.714 41.484 40.800 -0.050 0.000 1.126 245 D HN 0.348 nan 8.370 nan 0.000 0.583 246 K N -0.863 119.172 120.400 -0.608 0.000 2.152 246 K HA -0.102 4.227 4.320 0.014 0.000 0.206 246 K C 1.288 177.734 176.600 -0.257 0.000 1.048 246 K CA 1.298 57.178 56.287 -0.677 0.000 0.933 246 K CB -0.396 31.566 32.500 -0.896 0.000 0.721 246 K HN 0.407 nan 8.250 nan 0.000 0.447 247 N N -0.366 118.226 118.700 -0.181 0.000 2.461 247 N HA -0.010 4.738 4.740 0.014 0.000 0.188 247 N C 0.569 176.055 175.510 -0.040 0.000 1.134 247 N CA 0.235 53.228 53.050 -0.096 0.000 0.878 247 N CB 0.581 39.018 38.487 -0.083 0.000 0.972 247 N HN 0.301 nan 8.380 nan 0.000 0.456 248 G N 0.510 109.302 108.800 -0.013 0.000 2.143 248 G HA2 -0.259 3.710 3.960 0.014 0.000 0.249 248 G HA3 -0.259 3.710 3.960 0.014 0.000 0.249 248 G C 0.008 174.920 174.900 0.020 0.000 0.981 248 G CA -0.107 45.006 45.100 0.021 0.000 0.665 248 G HN 0.155 nan 8.290 nan 0.000 0.528 249 V N 1.251 121.173 119.914 0.013 0.000 2.498 249 V HA 0.606 4.734 4.120 0.014 0.000 0.279 249 V C 1.213 177.331 176.094 0.040 0.000 1.048 249 V CA 0.200 62.511 62.300 0.018 0.000 0.967 249 V CB 1.552 33.379 31.823 0.007 0.000 0.988 249 V HN 0.660 nan 8.190 nan 0.000 0.473 250 S N 4.970 120.693 115.700 0.038 0.000 2.562 250 S HA 0.166 4.645 4.470 0.014 0.000 0.281 250 S C 1.090 175.728 174.600 0.064 0.000 1.333 250 S CA -0.320 57.912 58.200 0.052 0.000 1.052 250 S CB 0.373 63.594 63.200 0.035 0.000 0.884 250 S HN 0.676 nan 8.310 nan 0.000 0.506 251 M N 4.050 123.707 119.600 0.095 0.000 2.630 251 M HA 0.008 4.497 4.480 0.014 0.000 0.254 251 M C 1.200 177.535 176.300 0.058 0.000 1.092 251 M CA 0.590 55.948 55.300 0.098 0.000 1.087 251 M CB -0.149 32.522 32.600 0.119 0.000 1.453 251 M HN 0.638 nan 8.290 nan 0.000 0.509 252 M N -0.401 119.225 119.600 0.043 0.000 2.541 252 M HA 0.016 4.505 4.480 0.014 0.000 0.252 252 M C 0.763 177.063 176.300 -0.001 0.000 1.125 252 M CA 1.005 56.316 55.300 0.018 0.000 1.091 252 M CB -0.010 32.603 32.600 0.020 0.000 1.420 252 M HN 0.161 nan 8.290 nan 0.000 0.486 253 Q N -0.307 119.494 119.800 0.002 0.000 2.182 253 Q HA 0.389 4.738 4.340 0.014 0.000 0.305 253 Q C 0.878 176.860 176.000 -0.030 0.000 0.880 253 Q CA 0.179 55.973 55.803 -0.016 0.000 1.131 253 Q CB 0.445 29.179 28.738 -0.007 0.000 1.237 253 Q HN 0.626 nan 8.270 nan 0.000 0.447 254 G N 0.093 108.866 108.800 -0.045 0.000 2.159 254 G HA2 -0.258 3.710 3.960 0.014 0.000 0.256 254 G HA3 -0.258 3.710 3.960 0.014 0.000 0.256 254 G C 0.549 175.462 174.900 0.022 0.000 0.977 254 G CA -0.090 44.959 45.100 -0.085 0.000 0.652 254 G HN 0.576 nan 8.290 nan 0.000 0.531 255 G N -0.450 108.389 108.800 0.064 0.000 2.594 255 G HA2 0.692 4.661 3.960 0.014 0.000 0.243 255 G HA3 0.692 4.661 3.960 0.014 0.000 0.243 255 G C 0.542 175.553 174.900 0.185 0.000 1.229 255 G CA 0.597 45.755 45.100 0.096 0.000 0.843 255 G HN 1.838 nan 8.290 nan 0.000 0.578 256 G N -0.597 108.274 108.800 0.119 0.000 2.158 256 G HA2 0.402 4.371 3.960 0.014 0.000 0.238 256 G HA3 0.402 4.371 3.960 0.014 0.000 0.238 256 G C -0.618 174.245 174.900 -0.061 0.000 1.723 256 G CA -0.671 44.453 45.100 0.041 0.000 0.911 256 G HN 0.723 nan 8.290 nan 0.000 0.741 257 T N 3.983 118.456 114.554 -0.135 0.000 2.749 257 T HA 0.413 4.771 4.350 0.014 0.000 0.295 257 T C 1.119 175.707 174.700 -0.187 0.000 0.936 257 T CA -0.393 61.599 62.100 -0.181 0.000 1.060 257 T CB 0.702 69.402 68.868 -0.281 0.000 0.904 257 T HN 0.402 nan 8.240 nan 0.000 0.500 258 I N 4.699 125.174 120.570 -0.158 0.000 2.517 258 I HA 0.045 4.223 4.170 0.014 0.000 0.285 258 I C 1.055 177.098 176.117 -0.124 0.000 1.106 258 I CA -0.202 61.003 61.300 -0.159 0.000 1.402 258 I CB 0.494 38.437 38.000 -0.095 0.000 1.399 258 I HN 0.577 nan 8.210 nan 0.000 0.535 259 L N 5.146 126.292 121.223 -0.129 0.000 2.298 259 L HA 0.277 4.625 4.340 0.014 0.000 0.209 259 L C 0.139 176.961 176.870 -0.081 0.000 1.084 259 L CA 1.296 56.085 54.840 -0.086 0.000 0.816 259 L CB 0.130 42.148 42.059 -0.068 0.000 0.967 259 L HN 0.695 nan 8.230 nan 0.000 0.460 260 D N -1.188 119.154 120.400 -0.097 0.000 2.871 260 D HA 0.158 4.807 4.640 0.014 0.000 0.209 260 D C -0.500 175.763 176.300 -0.062 0.000 1.292 260 D CA 0.031 53.986 54.000 -0.076 0.000 0.869 260 D CB 1.088 41.827 40.800 -0.102 0.000 1.663 260 D HN 0.351 nan 8.370 nan 0.000 0.557 261 E N 2.626 122.815 120.200 -0.017 0.000 2.660 261 E HA 0.481 4.840 4.350 0.014 0.000 0.216 261 E C 0.983 177.617 176.600 0.058 0.000 0.986 261 E CA -0.257 56.154 56.400 0.019 0.000 1.037 261 E CB 0.441 30.156 29.700 0.026 0.000 1.041 261 E HN 0.651 nan 8.360 nan 0.000 0.480 262 G N 1.576 110.409 108.800 0.055 0.000 2.693 262 G HA2 -0.261 3.708 3.960 0.014 0.000 0.226 262 G HA3 -0.261 3.708 3.960 0.014 0.000 0.226 262 G C -0.460 174.501 174.900 0.102 0.000 1.354 262 G CA -0.089 45.074 45.100 0.105 0.000 0.873 262 G HN 0.656 nan 8.290 nan 0.000 0.562 263 N N -2.423 116.353 118.700 0.126 0.000 3.449 263 N HA 0.457 5.206 4.740 0.014 0.000 0.312 263 N C 0.079 175.629 175.510 0.065 0.000 1.582 263 N CA 0.077 53.177 53.050 0.084 0.000 0.850 263 N CB 0.163 38.696 38.487 0.078 0.000 1.822 263 N HN 0.327 nan 8.380 nan 0.000 0.577 264 D N -1.131 119.285 120.400 0.025 0.000 2.371 264 D HA -0.051 4.597 4.640 0.014 0.000 0.221 264 D C 0.878 177.146 176.300 -0.054 0.000 0.986 264 D CA 0.537 54.535 54.000 -0.003 0.000 0.899 264 D CB 0.380 41.173 40.800 -0.012 0.000 0.902 264 D HN 0.336 nan 8.370 nan 0.000 0.530 265 R N -0.561 119.881 120.500 -0.097 0.000 2.164 265 R HA 0.023 4.372 4.340 0.014 0.000 0.198 265 R C -0.303 175.741 176.300 -0.426 0.000 1.028 265 R CA 0.280 56.198 56.100 -0.305 0.000 1.083 265 R CB 0.306 30.371 30.300 -0.391 0.000 1.026 265 R HN 0.029 nan 8.270 nan 0.000 0.514 266 W N 2.129 123.444 121.300 0.026 0.000 2.362 266 W HA 0.458 5.126 4.660 0.014 0.000 0.316 266 W C -0.456 176.100 176.519 0.061 0.000 1.024 266 W CA -0.880 56.482 57.345 0.028 0.000 1.270 266 W CB 1.101 30.558 29.460 -0.005 0.000 1.273 266 W HN -0.186 nan 8.180 nan 0.000 0.424 267 I N 2.899 123.678 120.570 0.349 0.000 2.440 267 I HA 0.317 4.496 4.170 0.014 0.000 0.294 267 I C 1.269 177.633 176.117 0.411 0.000 0.995 267 I CA -0.616 60.867 61.300 0.305 0.000 1.306 267 I CB 0.607 38.759 38.000 0.253 0.000 1.407 267 I HN 0.757 nan 8.210 nan 0.000 0.501 268 G N 6.998 116.003 108.800 0.341 0.000 2.334 268 G HA2 -0.168 3.801 3.960 0.014 0.000 0.279 268 G HA3 -0.168 3.801 3.960 0.014 0.000 0.279 268 G C -2.366 172.770 174.900 0.393 0.000 0.918 268 G CA -0.630 44.721 45.100 0.420 0.000 1.314 268 G HN 0.482 nan 8.290 nan 0.000 0.463 269 P HA 0.519 nan 4.420 nan 0.000 0.275 269 P C 0.660 177.839 177.300 -0.201 0.000 1.227 269 P CA 0.872 63.926 63.100 -0.077 0.000 0.781 269 P CB 1.776 33.401 31.700 -0.124 0.000 0.906 270 G N 0.729 109.250 108.800 -0.466 0.000 2.488 270 G HA2 0.323 4.292 3.960 0.014 0.000 0.301 270 G HA3 0.323 4.292 3.960 0.014 0.000 0.301 270 G C -1.250 173.271 174.900 -0.631 0.000 1.339 270 G CA -0.733 43.910 45.100 -0.763 0.000 0.803 270 G HN 0.641 nan 8.290 nan 0.000 0.482 271 H N -1.294 117.432 119.070 -0.573 0.000 2.631 271 H HA -0.173 4.391 4.556 0.013 0.000 0.322 271 H C 0.835 176.034 175.328 -0.215 0.000 1.035 271 H CA 0.583 56.519 56.048 -0.187 0.000 1.070 271 H CB -1.398 28.415 29.762 0.086 0.000 1.622 271 H HN 1.041 nan 8.280 nan 0.000 0.373 272 C N 1.120 120.290 119.300 -0.217 0.000 2.328 272 C HA 0.977 5.446 4.460 0.014 0.000 0.378 272 C C 0.636 175.349 174.990 -0.462 0.000 1.249 272 C CA -0.093 58.730 59.018 -0.325 0.000 2.204 272 C CB 1.372 28.860 27.740 -0.419 0.000 2.218 272 C HN 0.998 nan 8.230 nan 0.000 0.564 273 A N 0.378 122.712 122.820 -0.810 0.000 2.549 273 A HA 0.774 5.103 4.320 0.014 0.000 0.297 273 A C -1.307 175.286 177.584 -1.650 0.000 1.061 273 A CA -0.418 50.643 52.037 -1.626 0.000 0.690 273 A CB 1.388 19.857 19.000 -0.885 0.000 1.287 273 A HN 1.373 nan 8.150 nan 0.000 0.402 274 V N 1.998 120.658 119.914 -2.090 0.000 2.531 274 V HA 0.614 4.742 4.120 0.014 0.000 0.301 274 V C -1.465 173.950 176.094 -1.132 0.000 1.034 274 V CA -0.400 61.099 62.300 -1.335 0.000 0.865 274 V CB 1.264 32.459 31.823 -1.047 0.000 0.995 274 V HN 0.790 nan 8.190 nan 0.000 0.424 275 Y N 3.643 123.597 120.300 -0.577 0.000 2.512 275 Y HA 0.798 5.356 4.550 0.014 0.000 0.348 275 Y C -0.535 175.093 175.900 -0.453 0.000 0.990 275 Y CA -1.222 56.675 58.100 -0.339 0.000 1.033 275 Y CB 1.910 40.067 38.460 -0.505 0.000 1.259 275 Y HN 0.502 nan 8.280 nan 0.000 0.461 276 F N 0.136 120.225 119.950 0.232 0.000 2.579 276 F HA 0.724 5.260 4.527 0.014 0.000 0.324 276 F C -0.015 175.871 175.800 0.143 0.000 1.058 276 F CA -1.038 57.078 58.000 0.194 0.000 0.944 276 F CB 2.284 41.332 39.000 0.079 0.000 1.245 276 F HN 0.280 nan 8.300 nan 0.000 0.477 277 S N 0.642 116.405 115.700 0.105 0.000 2.653 277 S HA 0.538 5.017 4.470 0.014 0.000 0.268 277 S C 0.023 174.531 174.600 -0.153 0.000 1.153 277 S CA 0.060 58.162 58.200 -0.163 0.000 1.036 277 S CB 0.391 63.128 63.200 -0.771 0.000 1.103 277 S HN 1.493 nan 8.310 nan 0.000 0.466 278 G N 3.174 111.946 108.800 -0.046 0.000 2.574 278 G HA2 -0.309 3.660 3.960 0.014 0.000 0.301 278 G HA3 -0.309 3.660 3.960 0.014 0.000 0.301 278 G C 0.906 175.806 174.900 0.000 0.000 1.166 278 G CA 1.156 46.237 45.100 -0.032 0.000 0.971 278 G HN 1.882 nan 8.290 nan 0.000 0.542 279 V N -0.934 118.983 119.914 0.005 0.000 3.578 279 V HA 0.602 4.731 4.120 0.014 0.000 0.290 279 V C 1.186 177.318 176.094 0.063 0.000 1.376 279 V CA 1.170 63.516 62.300 0.076 0.000 1.083 279 V CB -0.048 31.855 31.823 0.134 0.000 0.911 279 V HN 1.782 nan 8.190 nan 0.000 0.433 280 S N 0.637 116.221 115.700 -0.192 0.000 2.672 280 S HA 0.906 5.384 4.470 0.014 0.000 0.276 280 S C -0.156 174.306 174.600 -0.231 0.000 1.207 280 S CA 0.122 57.878 58.200 -0.741 0.000 1.002 280 S CB 1.856 64.521 63.200 -0.891 0.000 0.998 280 S HN 1.606 nan 8.310 nan 0.000 0.542 281 A N 0.791 123.422 122.820 -0.315 0.000 2.606 281 A HA 0.783 5.112 4.320 0.014 0.000 0.293 281 A C -0.788 176.573 177.584 -0.373 0.000 1.082 281 A CA -1.046 50.880 52.037 -0.185 0.000 0.685 281 A CB 0.974 19.850 19.000 -0.206 0.000 1.284 281 A HN 1.428 nan 8.150 nan 0.000 0.408 282 I N -1.077 119.096 120.570 -0.662 0.000 2.828 282 I HA 0.829 5.007 4.170 0.014 0.000 0.302 282 I C -1.336 174.319 176.117 -0.770 0.000 1.101 282 I CA -1.148 59.657 61.300 -0.825 0.000 1.031 282 I CB 1.982 39.239 38.000 -1.237 0.000 1.231 282 I HN 0.570 nan 8.210 nan 0.000 0.427 283 L N 5.428 126.224 121.223 -0.711 0.000 2.296 283 L HA 0.719 5.068 4.340 0.014 0.000 0.286 283 L C -0.991 175.512 176.870 -0.611 0.000 1.023 283 L CA -0.320 54.119 54.840 -0.668 0.000 0.812 283 L CB 1.640 43.366 42.059 -0.555 0.000 1.223 283 L HN 0.538 nan 8.230 nan 0.000 0.421 284 V N 6.401 125.965 119.914 -0.583 0.000 2.628 284 V HA 0.716 4.844 4.120 0.014 0.000 0.306 284 V C -0.348 175.504 176.094 -0.405 0.000 1.045 284 V CA -0.546 61.486 62.300 -0.447 0.000 0.905 284 V CB 1.685 33.330 31.823 -0.296 0.000 0.997 284 V HN 1.042 nan 8.190 nan 0.000 0.436 285 N N 1.735 120.218 118.700 -0.362 0.000 3.373 285 N HA 0.267 5.016 4.740 0.014 0.000 0.275 285 N C -1.661 173.645 175.510 -0.340 0.000 1.489 285 N CA -0.739 52.103 53.050 -0.347 0.000 0.872 285 N CB 1.646 39.888 38.487 -0.408 0.000 1.555 285 N HN 0.787 nan 8.380 nan 0.000 0.500 286 H N -1.585 117.271 119.070 -0.357 0.000 2.771 286 H HA 0.897 5.461 4.556 0.014 0.000 0.367 286 H C -1.516 173.539 175.328 -0.455 0.000 1.172 286 H CA -0.935 54.833 56.048 -0.467 0.000 1.186 286 H CB 2.243 31.666 29.762 -0.565 0.000 1.790 286 H HN 0.905 nan 8.280 nan 0.000 0.556 287 A N 1.527 124.157 122.820 -0.317 0.000 2.594 287 A HA 0.459 4.788 4.320 0.014 0.000 0.295 287 A C -2.098 175.362 177.584 -0.208 0.000 1.071 287 A CA -0.841 51.060 52.037 -0.226 0.000 0.685 287 A CB 1.211 20.126 19.000 -0.142 0.000 1.285 287 A HN 0.599 nan 8.150 nan 0.000 0.405 288 Y N 1.225 121.676 120.300 0.251 0.000 2.365 288 Y HA 0.292 4.850 4.550 0.014 0.000 0.340 288 Y C 0.526 176.582 175.900 0.260 0.000 1.016 288 Y CA -0.175 58.047 58.100 0.204 0.000 1.196 288 Y CB 0.858 39.407 38.460 0.147 0.000 1.167 288 Y HN 0.639 nan 8.280 nan 0.000 0.509 289 D N 3.099 123.695 120.400 0.327 0.000 2.342 289 D HA 0.122 4.771 4.640 0.014 0.000 0.260 289 D C 0.876 177.193 176.300 0.027 0.000 1.278 289 D CA 0.243 54.328 54.000 0.142 0.000 0.910 289 D CB 1.122 42.011 40.800 0.149 0.000 1.079 289 D HN 0.758 nan 8.370 nan 0.000 0.496 290 A N 4.274 127.058 122.820 -0.060 0.000 2.070 290 A HA -0.091 4.237 4.320 0.014 0.000 0.220 290 A C 2.087 179.627 177.584 -0.073 0.000 1.159 290 A CA 0.738 52.748 52.037 -0.046 0.000 0.656 290 A CB -0.151 18.810 19.000 -0.066 0.000 0.800 290 A HN 0.698 nan 8.150 nan 0.000 0.453 291 L N -1.904 119.239 121.223 -0.135 0.000 2.567 291 L HA 0.162 4.510 4.340 0.014 0.000 0.225 291 L C 1.307 178.149 176.870 -0.046 0.000 1.119 291 L CA 0.534 55.312 54.840 -0.104 0.000 0.871 291 L CB 0.135 42.099 42.059 -0.158 0.000 1.036 291 L HN 0.252 nan 8.230 nan 0.000 0.459 292 K N 0.862 121.254 120.400 -0.014 0.000 3.206 292 K HA 0.158 4.486 4.320 0.014 0.000 0.180 292 K C -0.229 176.411 176.600 0.068 0.000 1.088 292 K CA -0.172 56.137 56.287 0.035 0.000 0.872 292 K CB 0.123 32.660 32.500 0.061 0.000 0.976 292 K HN 0.025 nan 8.250 nan 0.000 0.564 293 N N 0.709 119.440 118.700 0.052 0.000 2.714 293 N HA -0.203 4.546 4.740 0.014 0.000 0.250 293 N C 0.430 175.996 175.510 0.094 0.000 1.117 293 N CA 1.348 54.436 53.050 0.063 0.000 0.719 293 N CB -1.351 37.177 38.487 0.069 0.000 1.081 293 N HN 0.828 nan 8.380 nan 0.000 0.557 294 G N -0.106 108.759 108.800 0.109 0.000 2.225 294 G HA2 -0.349 3.620 3.960 0.014 0.000 0.267 294 G HA3 -0.349 3.620 3.960 0.014 0.000 0.267 294 G C -0.062 174.992 174.900 0.257 0.000 1.024 294 G CA 0.758 45.967 45.100 0.182 0.000 0.784 294 G HN 0.676 nan 8.290 nan 0.000 0.507 295 E N 1.458 121.774 120.200 0.193 0.000 2.376 295 E HA 0.227 4.586 4.350 0.014 0.000 0.266 295 E C -1.953 174.636 176.600 -0.018 0.000 1.009 295 E CA -1.364 55.134 56.400 0.163 0.000 0.902 295 E CB 0.839 30.672 29.700 0.221 0.000 0.972 295 E HN 0.260 nan 8.360 nan 0.000 0.439 296 P HA -0.013 nan 4.420 nan 0.000 0.267 296 P C -0.824 176.053 177.300 -0.704 0.000 1.209 296 P CA 0.083 62.784 63.100 -0.664 0.000 0.763 296 P CB 0.726 31.924 31.700 -0.837 0.000 0.816 297 T N 3.848 118.140 114.554 -0.436 0.000 2.863 297 T HA 0.320 4.679 4.350 0.014 0.000 0.285 297 T C -0.039 174.426 174.700 -0.392 0.000 1.009 297 T CA -0.656 61.245 62.100 -0.332 0.000 0.989 297 T CB 1.227 70.039 68.868 -0.093 0.000 1.004 297 T HN 0.237 nan 8.240 nan 0.000 0.455 298 L N 3.107 124.107 121.223 -0.371 0.000 2.453 298 L HA 0.309 4.658 4.340 0.014 0.000 0.272 298 L C -0.262 176.364 176.870 -0.406 0.000 1.182 298 L CA 0.771 55.378 54.840 -0.388 0.000 0.858 298 L CB 0.158 41.964 42.059 -0.421 0.000 1.120 298 L HN 0.602 nan 8.230 nan 0.000 0.474 299 Q N 6.030 125.578 119.800 -0.420 0.000 2.323 299 Q HA 0.592 4.940 4.340 0.014 0.000 0.271 299 Q C -1.436 174.322 176.000 -0.404 0.000 1.048 299 Q CA -0.507 55.029 55.803 -0.445 0.000 0.792 299 Q CB 2.560 30.972 28.738 -0.544 0.000 1.280 299 Q HN 0.627 nan 8.270 nan 0.000 0.441 300 I N 2.430 122.775 120.570 -0.374 0.000 2.478 300 I HA 0.512 4.691 4.170 0.014 0.000 0.287 300 I C -0.741 175.018 176.117 -0.597 0.000 1.042 300 I CA -0.532 60.449 61.300 -0.532 0.000 1.067 300 I CB 1.785 39.455 38.000 -0.549 0.000 1.233 300 I HN 0.385 nan 8.210 nan 0.000 0.431 301 R N 6.276 126.373 120.500 -0.673 0.000 2.725 301 R HA 0.510 4.859 4.340 0.014 0.000 0.277 301 R C -2.812 173.121 176.300 -0.612 0.000 0.987 301 R CA -1.800 53.980 56.100 -0.533 0.000 0.901 301 R CB 2.450 32.556 30.300 -0.323 0.000 1.207 301 R HN 0.271 nan 8.270 nan 0.000 0.463 302 P HA 0.044 nan 4.420 nan 0.000 0.271 302 P C -1.112 175.867 177.300 -0.535 0.000 1.216 302 P CA -0.302 62.580 63.100 -0.363 0.000 0.771 302 P CB 0.914 32.602 31.700 -0.019 0.000 0.864 303 L N 5.108 125.989 121.223 -0.569 0.000 2.305 303 L HA 0.444 4.793 4.340 0.014 0.000 0.284 303 L C -0.875 175.546 176.870 -0.748 0.000 1.013 303 L CA -0.833 53.614 54.840 -0.654 0.000 0.819 303 L CB 0.607 42.295 42.059 -0.618 0.000 1.227 303 L HN 0.231 nan 8.230 nan 0.000 0.417 304 Y N 2.724 122.603 120.300 -0.702 0.000 2.545 304 Y HA 0.635 5.194 4.550 0.015 0.000 0.324 304 Y C -0.990 174.286 175.900 -1.039 0.000 1.220 304 Y CA -0.197 57.445 58.100 -0.763 0.000 1.290 304 Y CB 1.220 39.002 38.460 -1.130 0.000 1.355 304 Y HN 0.490 nan 8.280 nan 0.000 0.516 305 W N 1.058 122.341 121.300 -0.028 0.000 2.781 305 W HA 0.341 5.009 4.660 0.014 0.000 0.333 305 W C -0.904 175.846 176.519 0.386 0.000 1.047 305 W CA -0.977 56.471 57.345 0.172 0.000 1.236 305 W CB 0.968 30.500 29.460 0.120 0.000 1.394 305 W HN 0.508 nan 8.180 nan 0.000 0.466 306 D N 0.072 120.878 120.400 0.675 0.000 2.380 306 D HA 0.024 4.672 4.640 0.014 0.000 0.254 306 D C 0.905 177.408 176.300 0.337 0.000 1.288 306 D CA 0.064 54.343 54.000 0.465 0.000 1.008 306 D CB 0.825 41.790 40.800 0.274 0.000 1.099 306 D HN 0.343 nan 8.370 nan 0.000 0.537 307 D N -0.756 119.782 120.400 0.230 0.000 2.178 307 D HA -0.126 4.523 4.640 0.014 0.000 0.201 307 D C 1.412 177.825 176.300 0.188 0.000 0.980 307 D CA 1.095 55.204 54.000 0.181 0.000 0.842 307 D CB -0.077 40.799 40.800 0.127 0.000 0.948 307 D HN 0.466 nan 8.370 nan 0.000 0.472 308 E N -0.332 120.010 120.200 0.237 0.000 2.427 308 E HA 0.134 4.492 4.350 0.014 0.000 0.196 308 E C 1.457 178.156 176.600 0.166 0.000 1.028 308 E CA 0.675 57.227 56.400 0.254 0.000 0.864 308 E CB 0.024 29.984 29.700 0.434 0.000 0.813 308 E HN 0.331 nan 8.360 nan 0.000 0.514 309 G N -0.427 108.509 108.800 0.227 0.000 2.159 309 G HA2 -0.229 3.740 3.960 0.014 0.000 0.227 309 G HA3 -0.229 3.740 3.960 0.014 0.000 0.227 309 G C -0.484 174.565 174.900 0.248 0.000 0.986 309 G CA -0.308 44.906 45.100 0.191 0.000 0.651 309 G HN 0.147 nan 8.290 nan 0.000 0.523 310 W N 2.365 123.873 121.300 0.346 0.000 2.316 310 W HA 0.544 5.213 4.660 0.014 0.000 0.311 310 W C -1.412 175.213 176.519 0.176 0.000 1.217 310 W CA -2.077 55.436 57.345 0.280 0.000 1.199 310 W CB 0.943 30.496 29.460 0.155 0.000 1.202 310 W HN -0.022 nan 8.180 nan 0.000 0.528 311 P HA 0.116 nan 4.420 nan 0.000 0.274 311 P C -1.407 175.815 177.300 -0.129 0.000 1.231 311 P CA 0.112 62.827 63.100 -0.641 0.000 0.790 311 P CB 0.975 31.955 31.700 -1.200 0.000 0.951 312 Y N -0.741 119.381 120.300 -0.297 0.000 2.558 312 Y HA 0.572 5.131 4.550 0.014 0.000 0.333 312 Y C -1.660 174.200 175.900 -0.067 0.000 1.125 312 Y CA -1.435 56.589 58.100 -0.128 0.000 1.039 312 Y CB 0.491 38.921 38.460 -0.050 0.000 1.331 312 Y HN 0.105 nan 8.280 nan 0.000 0.456 313 L N 3.078 124.338 121.223 0.062 0.000 2.357 313 L HA 0.562 4.911 4.340 0.014 0.000 0.273 313 L C 0.639 177.626 176.870 0.196 0.000 1.080 313 L CA -0.773 54.090 54.840 0.039 0.000 0.803 313 L CB 1.697 43.737 42.059 -0.033 0.000 1.174 313 L HN 0.855 nan 8.230 nan 0.000 0.443 314 S N 0.961 116.792 115.700 0.218 0.000 2.632 314 S HA 0.543 5.022 4.470 0.014 0.000 0.267 314 S C -0.097 174.552 174.600 0.082 0.000 1.276 314 S CA -0.812 57.465 58.200 0.128 0.000 0.998 314 S CB 1.309 64.530 63.200 0.034 0.000 0.953 314 S HN 0.388 nan 8.310 nan 0.000 0.547 315 V N 0.000 119.938 119.914 0.040 0.000 2.409 315 V HA 0.000 4.129 4.120 0.014 0.000 0.244 315 V CA 0.000 62.319 62.300 0.032 0.000 1.235 315 V CB 0.000 31.831 31.823 0.013 0.000 1.184 315 V HN 0.000 nan 8.190 nan 0.000 0.556