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 2ies_1_A DATA FIRST_RESID 2 DATA SEQUENCE GLEKTVKEKL SFEGVGIHTG EYSKLIIHPE KEGTGIRFFK NGVYIPARHE DATA SEQUENCE FVVHTNHSTD LGXXXXXFKG QRIKTVEHIL SVLHLLEITN VTIEVIGNEI DATA SEQUENCE PILDGSGWEF YEAIRKNXIL NQNREIDYFV VEEPIIVEDE GRLIKAEPSD DATA SEQUENCE TLEVTYEGEF KNXXXFLGRQ KFTFXXXVEG NEEEIVLART FAFDWEIEHI DATA SEQUENCE KKVGLGKGGS LKNTLVLGKD KVYNPEGLRY ENEPVRHKVF DLIGDLYLLG DATA SEQUENCE SPVKGKFYSF RGGHSLNVKL VKELAKKQK 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 2 G C 0.000 174.991 174.900 0.151 0.000 0.946 2 G CA 0.000 45.237 45.100 0.228 0.000 0.502 3 L N 0.458 121.735 121.223 0.090 0.000 2.379 3 L HA 0.448 4.787 4.340 -0.001 0.000 0.269 3 L C 0.777 177.661 176.870 0.022 0.000 1.084 3 L CA -0.840 54.029 54.840 0.049 0.000 0.802 3 L CB 1.265 43.349 42.059 0.042 0.000 1.175 3 L HN 0.550 nan 8.230 nan 0.000 0.448 4 E N 1.737 121.937 120.200 0.001 0.000 2.413 4 E HA 0.095 4.444 4.350 -0.001 0.000 0.263 4 E C -0.783 175.823 176.600 0.009 0.000 1.015 4 E CA 0.404 56.798 56.400 -0.009 0.000 0.916 4 E CB 0.777 30.469 29.700 -0.013 0.000 0.947 4 E HN 0.391 nan 8.360 nan 0.000 0.440 5 K N 0.886 121.295 120.400 0.015 0.000 2.395 5 K HA 0.590 4.909 4.320 -0.001 0.000 0.245 5 K C -0.407 176.206 176.600 0.021 0.000 1.017 5 K CA -0.719 55.582 56.287 0.022 0.000 0.852 5 K CB 2.286 34.806 32.500 0.033 0.000 1.311 5 K HN 0.419 nan 8.250 nan 0.000 0.452 6 T N -1.050 113.516 114.554 0.020 0.000 2.718 6 T HA 0.318 4.668 4.350 -0.001 0.000 0.306 6 T C -1.528 173.185 174.700 0.020 0.000 1.485 6 T CA -0.772 61.340 62.100 0.019 0.000 0.997 6 T CB 1.069 69.943 68.868 0.010 0.000 1.504 6 T HN 0.378 nan 8.240 nan 0.000 0.497 7 V N 2.442 122.371 119.914 0.025 0.000 2.732 7 V HA 0.526 4.645 4.120 -0.001 0.000 0.297 7 V C 1.562 177.665 176.094 0.016 0.000 1.060 7 V CA -0.316 62.000 62.300 0.026 0.000 1.038 7 V CB 0.689 32.538 31.823 0.044 0.000 1.003 7 V HN 0.994 nan 8.190 nan 0.000 0.481 8 K N 2.113 122.519 120.400 0.009 0.000 2.063 8 K HA -0.083 4.237 4.320 -0.001 0.000 0.208 8 K C 0.381 176.981 176.600 -0.000 0.000 1.048 8 K CA 2.181 58.469 56.287 0.002 0.000 0.928 8 K CB 0.052 32.550 32.500 -0.003 0.000 0.713 8 K HN 1.028 nan 8.250 nan 0.000 0.442 9 E N -1.050 119.152 120.200 0.004 0.000 2.447 9 E HA 0.280 4.629 4.350 -0.001 0.000 0.279 9 E C -1.460 175.151 176.600 0.018 0.000 1.053 9 E CA -1.069 55.332 56.400 0.002 0.000 0.840 9 E CB 0.747 30.441 29.700 -0.011 0.000 1.409 9 E HN -0.218 nan 8.360 nan 0.000 0.461 10 K N 0.830 121.244 120.400 0.023 0.000 2.511 10 K HA 0.134 4.453 4.320 -0.001 0.000 0.280 10 K C -0.578 176.038 176.600 0.027 0.000 1.008 10 K CA 0.469 56.795 56.287 0.064 0.000 1.050 10 K CB 0.061 32.605 32.500 0.073 0.000 0.889 10 K HN 0.309 nan 8.250 nan 0.000 0.484 11 L N 1.983 123.235 121.223 0.048 0.000 2.365 11 L HA 0.373 4.713 4.340 -0.001 0.000 0.273 11 L C -0.207 176.638 176.870 -0.041 0.000 1.000 11 L CA -0.704 54.115 54.840 -0.035 0.000 0.819 11 L CB 2.067 44.168 42.059 0.070 0.000 1.284 11 L HN 0.703 nan 8.230 nan 0.000 0.418 12 S N 0.929 116.450 115.700 -0.298 0.000 2.570 12 S HA 0.877 5.347 4.470 -0.001 0.000 0.286 12 S C -1.077 173.195 174.600 -0.546 0.000 1.099 12 S CA -0.695 57.391 58.200 -0.190 0.000 0.913 12 S CB 1.962 65.112 63.200 -0.083 0.000 1.085 12 S HN 0.301 nan 8.310 nan 0.000 0.480 13 F N 0.069 119.950 119.950 -0.115 0.000 2.613 13 F HA 0.717 5.243 4.527 -0.001 0.000 0.310 13 F C -0.208 175.505 175.800 -0.144 0.000 1.085 13 F CA -0.610 57.283 58.000 -0.178 0.000 0.945 13 F CB 2.173 40.965 39.000 -0.346 0.000 1.298 13 F HN 0.916 nan 8.300 nan 0.000 0.455 14 E N 0.316 120.530 120.200 0.024 0.000 2.412 14 E HA 0.841 5.191 4.350 -0.001 0.000 0.279 14 E C -0.888 175.577 176.600 -0.225 0.000 0.984 14 E CA -1.397 54.927 56.400 -0.126 0.000 0.788 14 E CB 2.687 32.349 29.700 -0.063 0.000 1.277 14 E HN 0.989 nan 8.360 nan 0.000 0.455 15 G N -0.023 108.440 108.800 -0.562 0.000 2.320 15 G HA2 0.292 4.251 3.960 -0.001 0.000 0.297 15 G HA3 0.292 4.251 3.960 -0.001 0.000 0.297 15 G C -1.420 173.199 174.900 -0.468 0.000 1.344 15 G CA -0.377 44.459 45.100 -0.440 0.000 0.851 15 G HN 0.694 nan 8.290 nan 0.000 0.567 16 V N 0.317 120.130 119.914 -0.168 0.000 2.811 16 V HA 0.613 4.732 4.120 -0.001 0.000 0.302 16 V C 1.175 177.221 176.094 -0.080 0.000 1.063 16 V CA 0.878 63.137 62.300 -0.069 0.000 1.088 16 V CB 1.097 32.936 31.823 0.026 0.000 0.982 16 V HN 1.744 nan 8.190 nan 0.000 0.485 17 G N 4.541 113.303 108.800 -0.064 0.000 2.395 17 G HA2 0.365 4.325 3.960 -0.001 0.000 0.283 17 G HA3 0.365 4.325 3.960 -0.001 0.000 0.283 17 G C 0.592 175.442 174.900 -0.083 0.000 1.178 17 G CA -0.218 44.840 45.100 -0.070 0.000 0.837 17 G HN 0.950 nan 8.290 nan 0.000 0.518 18 I N 0.627 121.105 120.570 -0.153 0.000 2.315 18 I HA -0.126 4.044 4.170 -0.001 0.000 0.248 18 I C 2.021 177.988 176.117 -0.250 0.000 1.117 18 I CA 0.995 62.154 61.300 -0.236 0.000 1.404 18 I CB 0.172 37.952 38.000 -0.367 0.000 1.071 18 I HN 0.555 nan 8.210 nan 0.000 0.419 19 H N -0.386 118.654 119.070 -0.051 0.000 2.320 19 H HA -0.024 4.532 4.556 -0.001 0.000 0.309 19 H C 2.380 177.683 175.328 -0.043 0.000 1.057 19 H CA 2.042 58.062 56.048 -0.046 0.000 1.374 19 H CB -0.843 28.893 29.762 -0.044 0.000 1.421 19 H HN 0.361 nan 8.280 nan 0.000 0.532 20 T N -1.696 112.908 114.554 0.083 0.000 2.881 20 T HA -0.021 4.329 4.350 -0.001 0.000 0.270 20 T C 1.877 176.588 174.700 0.018 0.000 1.068 20 T CA 1.609 63.727 62.100 0.030 0.000 1.131 20 T CB -0.581 68.292 68.868 0.007 0.000 0.871 20 T HN 0.594 nan 8.240 nan 0.000 0.479 21 G N 1.189 109.996 108.800 0.012 0.000 2.184 21 G HA2 -0.247 3.713 3.960 -0.001 0.000 0.264 21 G HA3 -0.247 3.713 3.960 -0.001 0.000 0.264 21 G C -0.187 174.733 174.900 0.033 0.000 0.975 21 G CA 0.382 45.490 45.100 0.014 0.000 0.642 21 G HN 0.723 nan 8.290 nan 0.000 0.536 22 E N -1.003 119.216 120.200 0.032 0.000 2.250 22 E HA 0.572 4.922 4.350 -0.001 0.000 0.269 22 E C -0.467 176.187 176.600 0.090 0.000 1.018 22 E CA -1.051 55.386 56.400 0.061 0.000 0.873 22 E CB 1.216 30.940 29.700 0.039 0.000 1.134 22 E HN 0.214 nan 8.360 nan 0.000 0.403 23 Y N 1.265 121.562 120.300 -0.005 0.000 2.304 23 Y HA 0.208 4.757 4.550 -0.001 0.000 0.327 23 Y C -0.053 175.849 175.900 0.002 0.000 1.209 23 Y CA 0.214 58.315 58.100 0.001 0.000 1.299 23 Y CB 0.905 39.366 38.460 0.001 0.000 1.249 23 Y HN 0.550 nan 8.280 nan 0.000 0.519 24 S N 4.329 119.858 115.700 -0.286 0.000 2.565 24 S HA 0.547 5.016 4.470 -0.001 0.000 0.269 24 S C -1.583 172.891 174.600 -0.211 0.000 1.153 24 S CA -1.306 56.815 58.200 -0.131 0.000 0.835 24 S CB 2.164 65.308 63.200 -0.092 0.000 1.122 24 S HN 0.656 nan 8.310 nan 0.000 0.462 25 K N 0.899 121.268 120.400 -0.052 0.000 2.426 25 K HA 0.679 4.999 4.320 -0.001 0.000 0.251 25 K C -1.728 174.890 176.600 0.030 0.000 0.941 25 K CA -0.894 55.385 56.287 -0.014 0.000 0.808 25 K CB 1.594 34.127 32.500 0.054 0.000 1.265 25 K HN 0.767 nan 8.250 nan 0.000 0.432 26 L N 4.430 125.694 121.223 0.069 0.000 2.330 26 L HA 0.599 4.938 4.340 -0.001 0.000 0.271 26 L C -0.550 176.387 176.870 0.111 0.000 1.013 26 L CA -1.077 53.830 54.840 0.111 0.000 0.816 26 L CB 1.727 43.894 42.059 0.179 0.000 1.287 26 L HN 0.615 nan 8.230 nan 0.000 0.435 27 I N 3.423 124.025 120.570 0.054 0.000 2.563 27 I HA 0.204 4.374 4.170 -0.001 0.000 0.281 27 I C -1.015 175.044 176.117 -0.097 0.000 1.110 27 I CA -0.371 60.935 61.300 0.011 0.000 1.073 27 I CB 2.010 40.006 38.000 -0.007 0.000 1.215 27 I HN 0.343 nan 8.210 nan 0.000 0.460 28 I N 5.604 126.208 120.570 0.056 0.000 2.379 28 I HA 0.173 4.342 4.170 -0.001 0.000 0.290 28 I C 0.394 176.576 176.117 0.109 0.000 1.063 28 I CA 0.310 61.630 61.300 0.034 0.000 1.351 28 I CB -0.068 38.006 38.000 0.123 0.000 1.410 28 I HN 0.387 nan 8.210 nan 0.000 0.505 29 H N 6.664 125.739 119.070 0.009 0.000 2.467 29 H HA 0.372 4.927 4.556 -0.001 0.000 0.331 29 H C -2.195 173.123 175.328 -0.017 0.000 1.120 29 H CA -2.079 53.963 56.048 -0.011 0.000 1.270 29 H CB 1.053 30.795 29.762 -0.033 0.000 1.466 29 H HN 0.337 nan 8.280 nan 0.000 0.504 30 P HA 0.085 nan 4.420 nan 0.000 0.278 30 P C -0.639 176.674 177.300 0.021 0.000 1.238 30 P CA -0.158 62.966 63.100 0.040 0.000 0.794 30 P CB 1.020 32.729 31.700 0.016 0.000 0.955 31 E N 1.436 121.639 120.200 0.005 0.000 2.340 31 E HA 0.192 4.542 4.350 -0.001 0.000 0.273 31 E C -0.371 176.217 176.600 -0.021 0.000 0.891 31 E CA -0.864 55.528 56.400 -0.013 0.000 0.757 31 E CB 1.746 31.436 29.700 -0.017 0.000 1.231 31 E HN 0.417 nan 8.360 nan 0.000 0.439 32 K N 0.803 121.185 120.400 -0.031 0.000 2.402 32 K HA 0.080 4.399 4.320 -0.001 0.000 0.265 32 K C 0.070 176.654 176.600 -0.027 0.000 0.978 32 K CA 0.033 56.302 56.287 -0.029 0.000 0.913 32 K CB 0.532 33.011 32.500 -0.036 0.000 0.954 32 K HN 0.311 nan 8.250 nan 0.000 0.511 33 E N -0.484 119.703 120.200 -0.022 0.000 2.422 33 E HA 0.037 4.387 4.350 -0.001 0.000 0.260 33 E C 0.936 177.521 176.600 -0.025 0.000 1.108 33 E CA 0.812 57.201 56.400 -0.019 0.000 0.943 33 E CB 0.194 29.887 29.700 -0.012 0.000 0.961 33 E HN 0.814 nan 8.360 nan 0.000 0.443 34 G N 1.388 110.174 108.800 -0.023 0.000 2.205 34 G HA2 -0.379 3.580 3.960 -0.001 0.000 0.269 34 G HA3 -0.379 3.580 3.960 -0.001 0.000 0.269 34 G C 1.089 175.966 174.900 -0.039 0.000 0.977 34 G CA 0.995 46.079 45.100 -0.026 0.000 0.652 34 G HN 0.560 nan 8.290 nan 0.000 0.539 35 T N 0.117 114.643 114.554 -0.046 0.000 2.668 35 T HA 0.373 4.722 4.350 -0.001 0.000 0.262 35 T C 1.819 176.475 174.700 -0.072 0.000 1.045 35 T CA 2.479 64.541 62.100 -0.064 0.000 1.152 35 T CB -0.504 68.326 68.868 -0.063 0.000 0.864 35 T HN 2.248 nan 8.240 nan 0.000 0.419 36 G N 0.323 109.081 108.800 -0.069 0.000 2.566 36 G HA2 0.005 3.964 3.960 -0.001 0.000 0.599 36 G HA3 0.005 3.964 3.960 -0.001 0.000 0.599 36 G C -1.227 173.594 174.900 -0.131 0.000 1.292 36 G CA -0.930 44.114 45.100 -0.094 0.000 0.922 36 G HN 0.345 nan 8.290 nan 0.000 0.514 37 I N 1.596 122.040 120.570 -0.211 0.000 2.331 37 I HA 0.685 4.854 4.170 -0.001 0.000 0.292 37 I C 0.802 176.765 176.117 -0.257 0.000 0.998 37 I CA -0.203 60.928 61.300 -0.280 0.000 1.267 37 I CB 1.408 39.144 38.000 -0.439 0.000 1.386 37 I HN 0.767 nan 8.210 nan 0.000 0.476 38 R N 4.723 125.079 120.500 -0.239 0.000 2.604 38 R HA 0.621 4.961 4.340 -0.001 0.000 0.270 38 R C -1.704 174.507 176.300 -0.149 0.000 1.052 38 R CA -0.764 55.267 56.100 -0.115 0.000 0.902 38 R CB 1.080 31.394 30.300 0.024 0.000 1.233 38 R HN 0.157 nan 8.270 nan 0.000 0.455 39 F N 1.287 121.216 119.950 -0.035 0.000 2.380 39 F HA 0.562 5.088 4.527 -0.001 0.000 0.321 39 F C -0.187 175.614 175.800 0.002 0.000 1.103 39 F CA -0.703 57.279 58.000 -0.029 0.000 1.067 39 F CB 1.151 40.105 39.000 -0.076 0.000 1.265 39 F HN 0.448 nan 8.300 nan 0.000 0.517 40 F N 2.580 122.498 119.950 -0.054 0.000 2.579 40 F HA 0.462 4.988 4.527 -0.001 0.000 0.325 40 F C -0.933 174.764 175.800 -0.171 0.000 1.162 40 F CA -0.819 57.004 58.000 -0.296 0.000 0.946 40 F CB 1.029 39.741 39.000 -0.480 0.000 1.211 40 F HN 0.362 nan 8.300 nan 0.000 0.447 41 K N 5.130 125.133 120.400 -0.661 0.000 2.507 41 K HA 0.337 4.656 4.320 -0.001 0.000 0.251 41 K C -0.622 175.620 176.600 -0.598 0.000 0.943 41 K CA -0.581 55.405 56.287 -0.502 0.000 0.794 41 K CB 1.026 33.379 32.500 -0.244 0.000 1.188 41 K HN 0.696 nan 8.250 nan 0.000 0.428 42 N N 2.773 121.176 118.700 -0.495 0.000 2.669 42 N HA -0.196 4.544 4.740 -0.001 0.000 0.266 42 N C 0.354 175.606 175.510 -0.429 0.000 1.024 42 N CA 1.538 54.376 53.050 -0.353 0.000 0.766 42 N CB -1.126 37.236 38.487 -0.209 0.000 0.898 42 N HN 1.095 nan 8.380 nan 0.000 0.548 43 G N -1.817 106.566 108.800 -0.695 0.000 2.296 43 G HA2 -0.298 3.661 3.960 -0.001 0.000 0.282 43 G HA3 -0.298 3.661 3.960 -0.001 0.000 0.282 43 G C 0.036 174.771 174.900 -0.275 0.000 1.014 43 G CA 0.683 45.547 45.100 -0.394 0.000 0.812 43 G HN 0.583 nan 8.290 nan 0.000 0.508 44 V N -0.272 119.317 119.914 -0.542 0.000 2.531 44 V HA 0.510 4.629 4.120 -0.001 0.000 0.301 44 V C -0.396 175.619 176.094 -0.133 0.000 1.034 44 V CA -1.390 60.820 62.300 -0.151 0.000 0.865 44 V CB 1.550 33.312 31.823 -0.101 0.000 0.995 44 V HN 0.205 nan 8.190 nan 0.000 0.424 45 Y N 4.726 125.122 120.300 0.160 0.000 2.350 45 Y HA 0.571 5.121 4.550 -0.001 0.000 0.340 45 Y C 0.390 176.260 175.900 -0.050 0.000 1.006 45 Y CA -0.359 57.831 58.100 0.149 0.000 1.166 45 Y CB 1.135 39.677 38.460 0.137 0.000 1.168 45 Y HN 0.472 nan 8.280 nan 0.000 0.502 46 I N 6.818 127.398 120.570 0.016 0.000 2.354 46 I HA 0.331 4.501 4.170 -0.001 0.000 0.286 46 I C -2.595 173.367 176.117 -0.259 0.000 1.007 46 I CA -2.450 58.687 61.300 -0.272 0.000 1.167 46 I CB 1.449 39.361 38.000 -0.146 0.000 1.320 46 I HN 0.333 nan 8.210 nan 0.000 0.458 47 P HA 0.084 nan 4.420 nan 0.000 0.271 47 P C -0.027 177.198 177.300 -0.126 0.000 1.216 47 P CA -0.354 62.545 63.100 -0.335 0.000 0.771 47 P CB 0.895 32.367 31.700 -0.379 0.000 0.864 48 A N 4.721 127.513 122.820 -0.047 0.000 3.004 48 A HA 0.084 4.404 4.320 -0.001 0.000 0.252 48 A C 0.279 177.827 177.584 -0.059 0.000 1.802 48 A CA 0.160 52.198 52.037 0.003 0.000 1.424 48 A CB -0.980 17.942 19.000 -0.131 0.000 1.005 48 A HN 0.433 nan 8.150 nan 0.000 0.631 49 R N -0.698 119.824 120.500 0.037 0.000 2.686 49 R HA 0.365 4.705 4.340 -0.001 0.000 0.286 49 R C 0.869 177.146 176.300 -0.038 0.000 0.969 49 R CA -0.527 55.562 56.100 -0.018 0.000 0.898 49 R CB 0.889 31.161 30.300 -0.046 0.000 1.183 49 R HN 0.737 nan 8.270 nan 0.000 0.456 50 H N 0.687 119.755 119.070 -0.004 0.000 2.437 50 H HA -0.203 4.352 4.556 -0.001 0.000 0.296 50 H C 0.670 175.947 175.328 -0.085 0.000 1.121 50 H CA 2.058 58.085 56.048 -0.036 0.000 1.255 50 H CB 0.016 29.744 29.762 -0.056 0.000 1.366 50 H HN 0.650 nan 8.280 nan 0.000 0.512 51 E N 0.258 120.061 120.200 -0.662 0.000 2.209 51 E HA -0.101 4.248 4.350 -0.001 0.000 0.196 51 E C 0.590 176.803 176.600 -0.646 0.000 0.993 51 E CA 1.257 57.276 56.400 -0.636 0.000 0.819 51 E CB -0.226 28.893 29.700 -0.969 0.000 0.745 51 E HN 0.702 nan 8.360 nan 0.000 0.477 52 F N -0.205 119.663 119.950 -0.136 0.000 2.713 52 F HA 0.182 4.709 4.527 -0.001 0.000 0.294 52 F C 0.038 175.810 175.800 -0.047 0.000 1.152 52 F CA -0.409 57.543 58.000 -0.080 0.000 1.385 52 F CB 0.368 39.295 39.000 -0.121 0.000 0.981 52 F HN -0.260 nan 8.300 nan 0.000 0.514 53 V N 1.890 121.837 119.914 0.055 0.000 2.432 53 V HA 0.099 4.218 4.120 -0.001 0.000 0.271 53 V C 0.920 177.034 176.094 0.034 0.000 1.046 53 V CA -0.160 62.163 62.300 0.038 0.000 0.945 53 V CB 1.323 33.163 31.823 0.029 0.000 0.992 53 V HN 0.263 nan 8.190 nan 0.000 0.471 54 V N 1.444 121.382 119.914 0.040 0.000 3.477 54 V HA 0.485 4.604 4.120 -0.001 0.000 0.297 54 V C 0.123 176.280 176.094 0.105 0.000 1.433 54 V CA 0.218 62.549 62.300 0.051 0.000 1.052 54 V CB -0.347 31.500 31.823 0.040 0.000 0.895 54 V HN 0.894 nan 8.190 nan 0.000 0.438 55 H N 0.565 119.596 119.070 -0.066 0.000 3.151 55 H HA 0.552 5.108 4.556 -0.001 0.000 0.333 55 H C -0.124 175.140 175.328 -0.106 0.000 1.093 55 H CA 0.468 56.461 56.048 -0.090 0.000 1.342 55 H CB 2.004 31.699 29.762 -0.112 0.000 1.983 55 H HN 0.173 nan 8.280 nan 0.000 0.503 56 T N 0.990 115.249 114.554 -0.492 0.000 3.442 56 T HA 0.204 4.554 4.350 -0.001 0.000 0.295 56 T C 0.645 175.059 174.700 -0.477 0.000 1.007 56 T CA -0.460 61.425 62.100 -0.359 0.000 0.962 56 T CB -0.205 68.573 68.868 -0.150 0.000 1.187 56 T HN 0.399 nan 8.240 nan 0.000 0.490 57 N N 2.168 120.326 118.700 -0.903 0.000 2.084 57 N HA -0.002 4.738 4.740 -0.001 0.000 0.188 57 N C 0.709 175.790 175.510 -0.714 0.000 1.078 57 N CA 1.076 53.657 53.050 -0.782 0.000 0.877 57 N CB -0.054 38.016 38.487 -0.695 0.000 1.051 57 N HN 0.436 nan 8.380 nan 0.000 0.440 58 H N -1.169 117.827 119.070 -0.123 0.000 2.481 58 H HA 0.473 5.028 4.556 -0.001 0.000 0.273 58 H C -0.524 174.851 175.328 0.079 0.000 1.145 58 H CA -0.192 55.873 56.048 0.029 0.000 0.964 58 H CB -0.417 29.376 29.762 0.052 0.000 1.722 58 H HN 0.259 nan 8.280 nan 0.000 0.573 59 S N -1.071 114.553 115.700 -0.126 0.000 2.683 59 S HA 0.156 4.625 4.470 -0.001 0.000 0.278 59 S C -0.736 173.590 174.600 -0.457 0.000 1.059 59 S CA -0.979 57.026 58.200 -0.325 0.000 0.847 59 S CB 1.534 64.739 63.200 0.009 0.000 1.078 59 S HN 0.016 nan 8.310 nan 0.000 0.456 60 T N 2.569 116.821 114.554 -0.504 0.000 2.770 60 T HA 0.560 4.910 4.350 -0.001 0.000 0.297 60 T C -1.292 173.294 174.700 -0.189 0.000 0.997 60 T CA -0.467 61.452 62.100 -0.302 0.000 0.949 60 T CB 0.387 69.105 68.868 -0.251 0.000 0.941 60 T HN 0.536 nan 8.240 nan 0.000 0.457 61 D N 2.924 123.260 120.400 -0.106 0.000 2.181 61 D HA 0.571 5.211 4.640 -0.001 0.000 0.248 61 D C -0.057 176.194 176.300 -0.081 0.000 1.020 61 D CA -0.450 53.495 54.000 -0.092 0.000 0.891 61 D CB 1.782 42.569 40.800 -0.022 0.000 1.187 61 D HN 0.324 nan 8.370 nan 0.000 0.443 62 L N 0.302 121.444 121.223 -0.134 0.000 2.323 62 L HA 0.860 5.199 4.340 -0.001 0.000 0.265 62 L C 0.614 177.457 176.870 -0.046 0.000 1.012 62 L CA -0.775 54.018 54.840 -0.078 0.000 0.820 62 L CB 2.351 44.315 42.059 -0.160 0.000 1.334 62 L HN 0.514 nan 8.230 nan 0.000 0.427 70 K N 3.898 123.979 120.400 -0.532 0.000 3.540 70 K HA -0.158 4.162 4.320 -0.001 0.000 0.274 70 K C 0.846 177.328 176.600 -0.197 0.000 0.890 70 K CA 1.256 57.280 56.287 -0.439 0.000 0.701 70 K CB -1.845 30.316 32.500 -0.564 0.000 1.523 70 K HN 1.821 nan 8.250 nan 0.000 0.450 71 G N -0.206 108.522 108.800 -0.121 0.000 2.155 71 G HA2 -0.300 3.659 3.960 -0.001 0.000 0.257 71 G HA3 -0.300 3.659 3.960 -0.001 0.000 0.257 71 G C -0.250 174.605 174.900 -0.075 0.000 0.983 71 G CA 0.434 45.483 45.100 -0.085 0.000 0.676 71 G HN 0.377 nan 8.290 nan 0.000 0.528 72 Q N -0.166 119.598 119.800 -0.061 0.000 2.330 72 Q HA 0.632 4.972 4.340 -0.001 0.000 0.269 72 Q C 0.267 176.235 176.000 -0.054 0.000 1.022 72 Q CA -0.305 55.456 55.803 -0.070 0.000 0.796 72 Q CB 1.626 30.309 28.738 -0.092 0.000 1.271 72 Q HN 0.617 nan 8.270 nan 0.000 0.450 73 R N 1.891 122.345 120.500 -0.077 0.000 2.670 73 R HA 0.750 5.090 4.340 -0.001 0.000 0.289 73 R C -0.263 175.962 176.300 -0.125 0.000 0.965 73 R CA -0.610 55.438 56.100 -0.087 0.000 0.899 73 R CB 1.908 32.160 30.300 -0.080 0.000 1.173 73 R HN 0.473 nan 8.270 nan 0.000 0.456 74 I N 1.921 122.388 120.570 -0.172 0.000 2.466 74 I HA 0.360 4.530 4.170 -0.001 0.000 0.289 74 I C -0.373 175.614 176.117 -0.217 0.000 1.026 74 I CA -0.858 60.306 61.300 -0.226 0.000 1.078 74 I CB 2.044 39.807 38.000 -0.396 0.000 1.249 74 I HN 0.333 nan 8.210 nan 0.000 0.429 75 K N 3.517 123.822 120.400 -0.158 0.000 2.138 75 K HA 0.520 4.840 4.320 -0.001 0.000 0.263 75 K C -0.424 176.095 176.600 -0.136 0.000 0.965 75 K CA -0.468 55.749 56.287 -0.117 0.000 0.868 75 K CB 1.511 33.982 32.500 -0.048 0.000 1.083 75 K HN 0.697 nan 8.250 nan 0.000 0.443 76 T N -0.233 114.235 114.554 -0.144 0.000 3.389 76 T HA -0.096 4.253 4.350 -0.001 0.000 0.422 76 T C 0.495 175.057 174.700 -0.230 0.000 0.767 76 T CA 0.707 62.686 62.100 -0.201 0.000 2.199 76 T CB -1.635 67.122 68.868 -0.186 0.000 1.700 76 T HN 0.588 nan 8.240 nan 0.000 0.698 77 V N -0.903 118.871 119.914 -0.233 0.000 3.660 77 V HA 0.101 4.220 4.120 -0.001 0.000 0.276 77 V C 2.305 178.349 176.094 -0.084 0.000 1.317 77 V CA 0.820 63.022 62.300 -0.163 0.000 1.097 77 V CB 0.214 31.870 31.823 -0.279 0.000 0.863 77 V HN 0.753 nan 8.190 nan 0.000 0.438 78 E N 1.451 121.573 120.200 -0.130 0.000 2.038 78 E HA -0.324 4.026 4.350 -0.001 0.000 0.195 78 E C 1.901 178.469 176.600 -0.053 0.000 1.000 78 E CA 2.368 58.740 56.400 -0.048 0.000 0.803 78 E CB -1.016 28.728 29.700 0.074 0.000 0.750 78 E HN 0.828 nan 8.360 nan 0.000 0.448 79 H N 0.517 119.463 119.070 -0.206 0.000 2.270 79 H HA -0.094 4.461 4.556 -0.001 0.000 0.299 79 H C 2.462 177.510 175.328 -0.465 0.000 1.077 79 H CA 0.968 56.846 56.048 -0.283 0.000 1.294 79 H CB -0.130 29.603 29.762 -0.048 0.000 1.371 79 H HN 0.142 nan 8.280 nan 0.000 0.491 80 I N 1.405 121.732 120.570 -0.405 0.000 2.151 80 I HA -0.272 3.898 4.170 -0.001 0.000 0.243 80 I C 2.138 178.146 176.117 -0.180 0.000 1.080 80 I CA 1.341 62.351 61.300 -0.483 0.000 1.339 80 I CB -0.468 37.416 38.000 -0.194 0.000 1.039 80 I HN 0.202 nan 8.210 nan 0.000 0.409 81 L N -0.653 120.531 121.223 -0.065 0.000 2.027 81 L HA -0.214 4.125 4.340 -0.001 0.000 0.206 81 L C 2.695 179.585 176.870 0.034 0.000 1.074 81 L CA 1.704 56.568 54.840 0.041 0.000 0.745 81 L CB -0.834 41.267 42.059 0.071 0.000 0.898 81 L HN 0.352 nan 8.230 nan 0.000 0.433 82 S N -0.312 115.265 115.700 -0.206 0.000 2.365 82 S HA -0.190 4.279 4.470 -0.001 0.000 0.225 82 S C 1.959 176.399 174.600 -0.267 0.000 1.039 82 S CA 1.738 59.692 58.200 -0.410 0.000 1.033 82 S CB -0.220 62.269 63.200 -1.185 0.000 0.887 82 S HN 0.194 nan 8.310 nan 0.000 0.447 83 V N 2.215 122.023 119.914 -0.178 0.000 2.237 83 V HA -0.168 3.952 4.120 -0.001 0.000 0.245 83 V C 2.476 178.630 176.094 0.099 0.000 1.046 83 V CA 2.074 64.420 62.300 0.076 0.000 1.007 83 V CB -0.836 31.083 31.823 0.160 0.000 0.638 83 V HN 0.498 nan 8.190 nan 0.000 0.445 84 L N -0.571 120.706 121.223 0.091 0.000 2.137 84 L HA -0.302 4.038 4.340 -0.001 0.000 0.213 84 L C 2.509 179.459 176.870 0.132 0.000 1.085 84 L CA 2.219 57.150 54.840 0.152 0.000 0.760 84 L CB -0.774 41.402 42.059 0.196 0.000 0.893 84 L HN 0.530 nan 8.230 nan 0.000 0.434 85 H N -0.221 118.763 119.070 -0.143 0.000 2.395 85 H HA -0.091 4.464 4.556 -0.001 0.000 0.299 85 H C 2.385 177.551 175.328 -0.270 0.000 1.070 85 H CA 0.860 56.558 56.048 -0.583 0.000 1.356 85 H CB 0.318 29.705 29.762 -0.624 0.000 1.401 85 H HN 0.245 nan 8.280 nan 0.000 0.524 86 L N 0.454 121.627 121.223 -0.084 0.000 2.056 86 L HA -0.162 4.177 4.340 -0.001 0.000 0.207 86 L C 2.196 179.133 176.870 0.111 0.000 1.078 86 L CA 0.759 55.578 54.840 -0.036 0.000 0.749 86 L CB -0.135 41.933 42.059 0.014 0.000 0.901 86 L HN 0.322 nan 8.230 nan 0.000 0.433 87 L N -0.508 120.803 121.223 0.147 0.000 2.610 87 L HA -0.033 4.306 4.340 -0.001 0.000 0.232 87 L C 0.525 177.452 176.870 0.094 0.000 1.149 87 L CA 0.183 55.105 54.840 0.137 0.000 0.872 87 L CB -0.401 41.719 42.059 0.101 0.000 0.992 87 L HN 0.328 nan 8.230 nan 0.000 0.447 88 E N 1.097 121.340 120.200 0.072 0.000 2.297 88 E HA -0.221 4.129 4.350 -0.001 0.000 0.228 88 E C -0.358 176.283 176.600 0.068 0.000 1.213 88 E CA -0.079 56.359 56.400 0.062 0.000 0.712 88 E CB -0.475 29.285 29.700 0.100 0.000 1.202 88 E HN 0.241 nan 8.360 nan 0.000 0.376 89 I N 1.170 121.796 120.570 0.093 0.000 2.325 89 I HA 0.056 4.225 4.170 -0.001 0.000 0.291 89 I C 1.876 178.076 176.117 0.138 0.000 1.019 89 I CA 0.449 61.804 61.300 0.092 0.000 1.302 89 I CB 0.824 38.876 38.000 0.087 0.000 1.401 89 I HN 0.182 nan 8.210 nan 0.000 0.485 90 T N 1.761 116.367 114.554 0.087 0.000 3.018 90 T HA 0.177 4.527 4.350 -0.001 0.000 0.246 90 T C 0.632 175.340 174.700 0.014 0.000 1.026 90 T CA 0.018 62.171 62.100 0.088 0.000 1.081 90 T CB 0.252 69.146 68.868 0.043 0.000 0.970 90 T HN 0.464 nan 8.240 nan 0.000 0.475 91 N N 2.211 120.911 118.700 -0.000 0.000 2.518 91 N HA 0.558 5.297 4.740 -0.001 0.000 0.254 91 N C -0.874 174.621 175.510 -0.024 0.000 0.979 91 N CA -0.296 52.738 53.050 -0.026 0.000 0.930 91 N CB 2.499 40.972 38.487 -0.023 0.000 1.152 91 N HN 0.491 nan 8.380 nan 0.000 0.505 92 V N -0.937 118.948 119.914 -0.049 0.000 3.258 92 V HA 0.683 4.803 4.120 -0.001 0.000 0.299 92 V C -0.683 175.369 176.094 -0.069 0.000 1.376 92 V CA -0.657 61.619 62.300 -0.040 0.000 1.063 92 V CB 2.109 33.907 31.823 -0.043 0.000 1.103 92 V HN 0.359 nan 8.190 nan 0.000 0.451 93 T N 2.603 117.132 114.554 -0.041 0.000 2.881 93 T HA 0.651 5.000 4.350 -0.001 0.000 0.291 93 T C -0.502 174.107 174.700 -0.152 0.000 0.990 93 T CA -0.092 61.978 62.100 -0.049 0.000 0.976 93 T CB 0.998 69.920 68.868 0.090 0.000 0.970 93 T HN 0.684 nan 8.240 nan 0.000 0.438 94 I N 3.166 123.587 120.570 -0.249 0.000 2.287 94 I HA 0.277 4.446 4.170 -0.001 0.000 0.290 94 I C 0.634 176.727 176.117 -0.040 0.000 1.069 94 I CA -0.564 60.606 61.300 -0.217 0.000 1.237 94 I CB 0.820 38.553 38.000 -0.445 0.000 1.418 94 I HN 0.583 nan 8.210 nan 0.000 0.481 95 E N 6.077 126.207 120.200 -0.117 0.000 2.259 95 E HA 0.364 4.713 4.350 -0.001 0.000 0.281 95 E C -1.297 175.328 176.600 0.041 0.000 1.037 95 E CA -0.442 55.950 56.400 -0.013 0.000 0.854 95 E CB 1.244 30.852 29.700 -0.153 0.000 1.051 95 E HN 0.341 nan 8.360 nan 0.000 0.409 96 V N 6.926 126.875 119.914 0.057 0.000 2.444 96 V HA 0.293 4.412 4.120 -0.001 0.000 0.294 96 V C -0.095 175.995 176.094 -0.006 0.000 1.022 96 V CA -0.590 61.732 62.300 0.037 0.000 0.850 96 V CB 1.495 33.339 31.823 0.035 0.000 0.992 96 V HN 0.688 nan 8.190 nan 0.000 0.426 97 I N 5.425 126.000 120.570 0.008 0.000 2.377 97 I HA 0.699 4.869 4.170 -0.001 0.000 0.282 97 I C 0.847 176.965 176.117 0.002 0.000 1.091 97 I CA 0.326 61.629 61.300 0.005 0.000 1.207 97 I CB 0.542 38.563 38.000 0.034 0.000 1.429 97 I HN 0.875 nan 8.210 nan 0.000 0.491 98 G N 4.342 113.129 108.800 -0.022 0.000 2.439 98 G HA2 -0.032 3.927 3.960 -0.001 0.000 0.186 98 G HA3 -0.032 3.927 3.960 -0.001 0.000 0.186 98 G C -0.526 174.346 174.900 -0.047 0.000 1.260 98 G CA -0.522 44.565 45.100 -0.022 0.000 1.020 98 G HN 0.337 nan 8.290 nan 0.000 0.470 99 N N 0.882 119.552 118.700 -0.050 0.000 2.167 99 N HA 0.221 4.961 4.740 -0.001 0.000 0.234 99 N C -0.278 175.184 175.510 -0.080 0.000 1.312 99 N CA 0.537 53.545 53.050 -0.069 0.000 0.861 99 N CB 2.293 40.744 38.487 -0.060 0.000 1.217 99 N HN 0.808 nan 8.380 nan 0.000 0.504 100 E N 0.968 121.124 120.200 -0.073 0.000 2.422 100 E HA 0.135 4.485 4.350 -0.001 0.000 0.289 100 E C -1.194 175.368 176.600 -0.063 0.000 0.985 100 E CA -0.586 55.766 56.400 -0.081 0.000 0.812 100 E CB 1.514 31.180 29.700 -0.056 0.000 1.226 100 E HN -0.229 nan 8.360 nan 0.000 0.419 101 I N 3.454 123.987 120.570 -0.062 0.000 2.710 101 I HA 0.135 4.304 4.170 -0.001 0.000 0.286 101 I C -2.007 174.114 176.117 0.007 0.000 1.181 101 I CA -2.045 59.261 61.300 0.010 0.000 1.430 101 I CB -0.531 37.488 38.000 0.032 0.000 1.367 101 I HN 0.453 nan 8.210 nan 0.000 0.577 102 P HA 0.063 nan 4.420 nan 0.000 0.268 102 P C 0.870 178.221 177.300 0.086 0.000 1.205 102 P CA -0.055 63.047 63.100 0.004 0.000 0.771 102 P CB 0.776 32.449 31.700 -0.045 0.000 0.858 103 I N 4.048 124.636 120.570 0.029 0.000 2.617 103 I HA -0.092 4.078 4.170 -0.001 0.000 0.256 103 I C 1.261 177.468 176.117 0.150 0.000 1.167 103 I CA 1.062 62.400 61.300 0.064 0.000 1.469 103 I CB -0.661 37.325 38.000 -0.024 0.000 1.098 103 I HN 0.379 nan 8.210 nan 0.000 0.436 104 L N -0.129 121.156 121.223 0.104 0.000 6.519 104 L HA -0.423 3.917 4.340 -0.001 0.000 0.053 104 L C 1.237 178.173 176.870 0.111 0.000 1.992 104 L CA 1.603 56.509 54.840 0.110 0.000 1.661 104 L CB -1.504 40.650 42.059 0.157 0.000 2.744 104 L HN 0.392 nan 8.230 nan 0.000 1.041 105 D N 1.033 121.519 120.400 0.143 0.000 2.336 105 D HA 0.102 4.742 4.640 -0.001 0.000 0.229 105 D C 1.253 177.607 176.300 0.090 0.000 1.061 105 D CA 0.964 55.029 54.000 0.109 0.000 0.875 105 D CB 0.532 41.409 40.800 0.129 0.000 0.904 105 D HN 0.961 nan 8.370 nan 0.000 0.525 106 G N 0.187 109.065 108.800 0.130 0.000 2.175 106 G HA2 -0.272 3.688 3.960 -0.001 0.000 0.244 106 G HA3 -0.272 3.688 3.960 -0.001 0.000 0.244 106 G C 0.380 175.360 174.900 0.133 0.000 0.982 106 G CA 0.491 45.662 45.100 0.118 0.000 0.641 106 G HN 0.819 nan 8.290 nan 0.000 0.527 107 S N -1.718 114.056 115.700 0.124 0.000 2.841 107 S HA 0.754 5.224 4.470 -0.001 0.000 0.318 107 S C 1.031 175.656 174.600 0.042 0.000 1.127 107 S CA 0.289 58.467 58.200 -0.037 0.000 0.883 107 S CB 1.561 64.725 63.200 -0.061 0.000 1.271 107 S HN 1.414 nan 8.310 nan 0.000 0.567 108 G N -0.749 107.926 108.800 -0.209 0.000 3.337 108 G HA2 0.102 4.061 3.960 -0.001 0.000 0.246 108 G HA3 0.102 4.061 3.960 -0.001 0.000 0.246 108 G C 0.775 175.844 174.900 0.281 0.000 1.131 108 G CA -0.449 44.734 45.100 0.139 0.000 0.773 108 G HN 0.710 nan 8.290 nan 0.000 0.544 109 W N 1.114 122.457 121.300 0.072 0.000 2.315 109 W HA -0.179 4.480 4.660 -0.001 0.000 0.323 109 W C 1.810 178.481 176.519 0.254 0.000 1.233 109 W CA 1.632 59.056 57.345 0.131 0.000 1.267 109 W CB 0.021 29.515 29.460 0.057 0.000 1.160 109 W HN 0.416 nan 8.180 nan 0.000 0.474 110 E N -0.292 119.890 120.200 -0.029 0.000 2.085 110 E HA -0.252 4.098 4.350 -0.001 0.000 0.194 110 E C 2.110 178.653 176.600 -0.096 0.000 0.994 110 E CA 2.073 58.365 56.400 -0.180 0.000 0.801 110 E CB -0.652 29.035 29.700 -0.021 0.000 0.743 110 E HN 0.187 nan 8.360 nan 0.000 0.453 111 F N -0.270 119.601 119.950 -0.131 0.000 2.051 111 F HA -0.197 4.330 4.527 -0.001 0.000 0.296 111 F C 2.325 178.085 175.800 -0.067 0.000 1.122 111 F CA 1.488 59.361 58.000 -0.211 0.000 1.201 111 F CB -1.288 37.573 39.000 -0.232 0.000 0.978 111 F HN 0.138 nan 8.300 nan 0.000 0.472 112 Y N 1.282 121.621 120.300 0.065 0.000 2.002 112 Y HA -0.344 4.206 4.550 -0.001 0.000 0.268 112 Y C 2.728 178.522 175.900 -0.177 0.000 1.177 112 Y CA 2.308 60.388 58.100 -0.034 0.000 1.111 112 Y CB -0.720 37.733 38.460 -0.011 0.000 0.952 112 Y HN 0.074 nan 8.280 nan 0.000 0.491 113 E N 0.395 120.335 120.200 -0.434 0.000 2.147 113 E HA -0.263 4.087 4.350 -0.001 0.000 0.199 113 E C 2.111 178.551 176.600 -0.266 0.000 1.005 113 E CA 1.522 57.600 56.400 -0.538 0.000 0.810 113 E CB -0.392 28.722 29.700 -0.977 0.000 0.736 113 E HN 0.588 nan 8.360 nan 0.000 0.460 114 A N 0.515 123.254 122.820 -0.136 0.000 1.935 114 A HA -0.005 4.314 4.320 -0.001 0.000 0.214 114 A C 2.210 179.803 177.584 0.016 0.000 1.178 114 A CA 0.623 52.652 52.037 -0.014 0.000 0.640 114 A CB -0.186 18.892 19.000 0.130 0.000 0.825 114 A HN 0.222 nan 8.150 nan 0.000 0.447 115 I N -0.174 120.419 120.570 0.037 0.000 2.286 115 I HA -0.159 4.010 4.170 -0.001 0.000 0.245 115 I C 2.498 178.569 176.117 -0.076 0.000 1.104 115 I CA 1.460 62.776 61.300 0.026 0.000 1.397 115 I CB -1.170 36.861 38.000 0.051 0.000 1.072 115 I HN 0.440 nan 8.210 nan 0.000 0.417 116 R N 1.760 122.131 120.500 -0.215 0.000 2.119 116 R HA -0.227 4.113 4.340 -0.001 0.000 0.246 116 R C 2.269 178.492 176.300 -0.128 0.000 1.146 116 R CA 1.804 57.748 56.100 -0.259 0.000 0.962 116 R CB -0.008 30.004 30.300 -0.480 0.000 0.863 116 R HN 0.348 nan 8.270 nan 0.000 0.442 117 K N 0.231 120.570 120.400 -0.101 0.000 1.978 117 K HA -0.104 4.215 4.320 -0.001 0.000 0.214 117 K C 1.008 177.587 176.600 -0.035 0.000 1.049 117 K CA 1.411 57.665 56.287 -0.055 0.000 0.939 117 K CB -0.324 32.147 32.500 -0.047 0.000 0.721 117 K HN 0.297 nan 8.250 nan 0.000 0.441 121 L N 5.378 126.607 121.223 0.011 0.000 2.406 121 L HA 0.538 4.878 4.340 -0.001 0.000 0.270 121 L C -0.652 176.225 176.870 0.013 0.000 0.982 121 L CA 0.041 54.886 54.840 0.010 0.000 0.843 121 L CB 1.315 43.378 42.059 0.007 0.000 1.225 121 L HN 0.522 nan 8.230 nan 0.000 0.412 122 N N 3.477 122.186 118.700 0.015 0.000 2.416 122 N HA 0.307 5.046 4.740 -0.001 0.000 0.246 122 N C -0.813 174.705 175.510 0.014 0.000 1.260 122 N CA 0.137 53.198 53.050 0.018 0.000 0.897 122 N CB 0.481 38.980 38.487 0.021 0.000 1.110 122 N HN 0.635 nan 8.380 nan 0.000 0.439 123 Q N 0.340 120.149 119.800 0.015 0.000 2.456 123 Q HA 0.240 4.579 4.340 -0.001 0.000 0.283 123 Q C -1.127 174.881 176.000 0.013 0.000 1.084 123 Q CA -1.014 54.795 55.803 0.010 0.000 0.801 123 Q CB 1.645 30.387 28.738 0.006 0.000 1.434 123 Q HN 0.619 nan 8.270 nan 0.000 0.419 124 N N 2.161 120.867 118.700 0.010 0.000 2.895 124 N HA 0.161 4.901 4.740 -0.001 0.000 0.277 124 N C -0.908 174.609 175.510 0.012 0.000 1.185 124 N CA -0.065 52.992 53.050 0.012 0.000 1.106 124 N CB 0.303 38.796 38.487 0.009 0.000 1.422 124 N HN 0.477 nan 8.380 nan 0.000 0.521 125 R N 0.626 121.135 120.500 0.015 0.000 3.008 125 R HA 0.001 4.340 4.340 -0.001 0.000 0.284 125 R C -1.607 174.704 176.300 0.018 0.000 1.187 125 R CA -0.511 55.597 56.100 0.014 0.000 1.139 125 R CB 1.042 31.345 30.300 0.005 0.000 1.273 125 R HN 0.289 nan 8.270 nan 0.000 0.410 126 E N 4.371 124.590 120.200 0.031 0.000 2.351 126 E HA 0.072 4.422 4.350 -0.001 0.000 0.266 126 E C -0.163 176.453 176.600 0.028 0.000 1.031 126 E CA 0.029 56.459 56.400 0.050 0.000 0.911 126 E CB 0.388 30.130 29.700 0.070 0.000 0.986 126 E HN 0.403 nan 8.360 nan 0.000 0.446 127 I N 3.813 124.374 120.570 -0.014 0.000 2.826 127 I HA -0.097 4.073 4.170 -0.001 0.000 0.295 127 I C 0.730 176.779 176.117 -0.112 0.000 1.213 127 I CA 0.707 61.903 61.300 -0.172 0.000 1.436 127 I CB 0.350 38.041 38.000 -0.516 0.000 1.348 127 I HN 0.506 nan 8.210 nan 0.000 0.570 128 D N 7.472 127.824 120.400 -0.079 0.000 2.524 128 D HA 0.131 4.770 4.640 -0.001 0.000 0.222 128 D C -0.337 176.003 176.300 0.066 0.000 1.142 128 D CA -0.365 53.661 54.000 0.043 0.000 0.973 128 D CB 0.121 40.948 40.800 0.046 0.000 1.025 128 D HN 0.184 nan 8.370 nan 0.000 0.519 129 Y N 1.016 121.383 120.300 0.111 0.000 2.607 129 Y HA 0.005 4.554 4.550 -0.001 0.000 0.348 129 Y C 0.609 176.620 175.900 0.184 0.000 1.261 129 Y CA -0.024 58.171 58.100 0.158 0.000 1.480 129 Y CB 0.334 38.877 38.460 0.137 0.000 1.358 129 Y HN 0.258 nan 8.280 nan 0.000 0.630 130 F N 2.447 122.562 119.950 0.275 0.000 2.335 130 F HA 0.491 5.018 4.527 -0.001 0.000 0.365 130 F C -0.815 175.109 175.800 0.207 0.000 1.122 130 F CA -0.838 57.284 58.000 0.203 0.000 1.151 130 F CB 0.035 39.148 39.000 0.190 0.000 1.282 130 F HN 0.092 nan 8.300 nan 0.000 0.513 131 V N 6.878 126.675 119.914 -0.196 0.000 2.465 131 V HA 0.196 4.315 4.120 -0.001 0.000 0.279 131 V C -0.153 175.804 176.094 -0.228 0.000 1.045 131 V CA -0.815 61.421 62.300 -0.107 0.000 0.938 131 V CB 1.350 33.127 31.823 -0.076 0.000 0.986 131 V HN 0.474 nan 8.190 nan 0.000 0.467 132 V N 5.273 125.177 119.914 -0.018 0.000 2.405 132 V HA 0.151 4.271 4.120 -0.001 0.000 0.264 132 V C 1.064 177.121 176.094 -0.062 0.000 1.048 132 V CA 0.007 62.303 62.300 -0.006 0.000 0.966 132 V CB 0.369 32.185 31.823 -0.012 0.000 1.015 132 V HN 1.002 nan 8.190 nan 0.000 0.477 133 E N 3.321 123.475 120.200 -0.078 0.000 2.230 133 E HA 0.038 4.387 4.350 -0.001 0.000 0.192 133 E C 0.086 176.659 176.600 -0.044 0.000 0.987 133 E CA 0.576 56.937 56.400 -0.065 0.000 0.841 133 E CB 0.381 30.037 29.700 -0.073 0.000 0.783 133 E HN 0.954 nan 8.360 nan 0.000 0.481 134 E N -0.901 119.279 120.200 -0.033 0.000 2.388 134 E HA 0.300 4.650 4.350 -0.001 0.000 0.280 134 E C -2.984 173.603 176.600 -0.022 0.000 1.019 134 E CA -2.394 53.989 56.400 -0.028 0.000 0.806 134 E CB 0.404 30.092 29.700 -0.020 0.000 1.246 134 E HN -0.303 nan 8.360 nan 0.000 0.443 135 P HA 0.022 nan 4.420 nan 0.000 0.268 135 P C -0.760 176.540 177.300 0.000 0.000 1.171 135 P CA 0.545 63.633 63.100 -0.020 0.000 0.761 135 P CB 0.305 31.993 31.700 -0.019 0.000 0.786 136 I N 1.399 121.976 120.570 0.012 0.000 2.800 136 I HA 0.449 4.619 4.170 -0.001 0.000 0.294 136 I C -1.726 174.424 176.117 0.055 0.000 1.538 136 I CA -0.676 60.646 61.300 0.036 0.000 1.010 136 I CB 1.281 39.313 38.000 0.054 0.000 1.381 136 I HN 0.150 nan 8.210 nan 0.000 0.462 137 I N 6.689 127.294 120.570 0.058 0.000 2.865 137 I HA 0.654 4.824 4.170 -0.001 0.000 0.302 137 I C -1.182 174.979 176.117 0.073 0.000 1.140 137 I CA -1.015 60.330 61.300 0.075 0.000 1.021 137 I CB 2.281 40.316 38.000 0.059 0.000 1.233 137 I HN 0.368 nan 8.210 nan 0.000 0.427 138 V N 0.550 120.517 119.914 0.088 0.000 2.733 138 V HA 0.635 4.755 4.120 -0.001 0.000 0.306 138 V C -0.833 175.309 176.094 0.081 0.000 1.084 138 V CA -0.593 61.752 62.300 0.075 0.000 0.905 138 V CB 1.857 33.725 31.823 0.074 0.000 1.010 138 V HN 0.741 nan 8.190 nan 0.000 0.424 139 E N 1.975 122.214 120.200 0.065 0.000 2.334 139 E HA 0.598 4.948 4.350 -0.001 0.000 0.256 139 E C -1.276 175.355 176.600 0.053 0.000 0.958 139 E CA -0.527 55.914 56.400 0.068 0.000 0.821 139 E CB 2.322 32.059 29.700 0.062 0.000 1.269 139 E HN 0.945 nan 8.360 nan 0.000 0.413 140 D N 1.332 121.763 120.400 0.051 0.000 3.474 140 D HA -0.048 4.591 4.640 -0.001 0.000 0.206 140 D C -1.252 175.070 176.300 0.037 0.000 1.415 140 D CA 0.057 54.080 54.000 0.038 0.000 1.335 140 D CB 0.022 40.841 40.800 0.032 0.000 1.215 140 D HN 0.402 nan 8.370 nan 0.000 0.753 141 E N 0.260 120.484 120.200 0.040 0.000 3.439 141 E HA -0.181 4.169 4.350 -0.001 0.000 0.149 141 E C 1.004 177.634 176.600 0.050 0.000 1.846 141 E CA 1.542 57.966 56.400 0.040 0.000 0.770 141 E CB -1.379 28.338 29.700 0.029 0.000 1.082 141 E HN 0.974 nan 8.360 nan 0.000 0.357 142 G N 2.891 111.737 108.800 0.077 0.000 2.855 142 G HA2 -0.438 3.522 3.960 -0.001 0.000 0.231 142 G HA3 -0.438 3.522 3.960 -0.001 0.000 0.231 142 G C 0.433 175.428 174.900 0.158 0.000 1.242 142 G CA 0.753 45.928 45.100 0.124 0.000 0.789 142 G HN 0.462 nan 8.290 nan 0.000 0.517 143 R N 0.550 121.088 120.500 0.064 0.000 2.489 143 R HA 0.619 4.958 4.340 -0.001 0.000 0.287 143 R C 0.054 176.420 176.300 0.109 0.000 1.053 143 R CA 0.436 56.555 56.100 0.032 0.000 1.036 143 R CB 0.887 31.185 30.300 -0.004 0.000 0.966 143 R HN 0.625 nan 8.270 nan 0.000 0.432 144 L N 3.091 124.411 121.223 0.161 0.000 2.472 144 L HA 0.609 4.949 4.340 -0.001 0.000 0.260 144 L C -1.567 175.420 176.870 0.196 0.000 0.963 144 L CA -0.711 54.241 54.840 0.187 0.000 0.829 144 L CB 1.867 44.065 42.059 0.232 0.000 1.348 144 L HN 0.584 nan 8.230 nan 0.000 0.408 145 I N 3.615 124.294 120.570 0.182 0.000 2.582 145 I HA 0.481 4.650 4.170 -0.001 0.000 0.292 145 I C -1.044 175.210 176.117 0.229 0.000 1.066 145 I CA -0.681 60.743 61.300 0.207 0.000 1.053 145 I CB 2.120 40.224 38.000 0.174 0.000 1.241 145 I HN 0.570 nan 8.210 nan 0.000 0.421 146 K N 5.142 125.717 120.400 0.290 0.000 2.345 146 K HA 0.850 5.169 4.320 -0.001 0.000 0.255 146 K C -1.561 175.150 176.600 0.184 0.000 0.934 146 K CA -0.445 55.970 56.287 0.214 0.000 0.801 146 K CB 2.142 34.764 32.500 0.202 0.000 1.137 146 K HN 0.771 nan 8.250 nan 0.000 0.424 147 A N 4.261 127.126 122.820 0.074 0.000 2.353 147 A HA 0.432 4.751 4.320 -0.001 0.000 0.299 147 A C -1.152 176.336 177.584 -0.160 0.000 1.089 147 A CA -0.745 51.217 52.037 -0.125 0.000 0.736 147 A CB 0.923 19.861 19.000 -0.103 0.000 1.195 147 A HN 0.914 nan 8.150 nan 0.000 0.447 148 E N 2.110 122.174 120.200 -0.227 0.000 2.393 148 E HA 0.721 5.071 4.350 -0.001 0.000 0.265 148 E C -2.972 173.519 176.600 -0.182 0.000 0.941 148 E CA -2.467 53.844 56.400 -0.148 0.000 0.801 148 E CB 1.417 31.065 29.700 -0.087 0.000 1.313 148 E HN 0.264 nan 8.360 nan 0.000 0.435 149 P HA 0.105 nan 4.420 nan 0.000 0.271 149 P C -1.012 176.244 177.300 -0.074 0.000 1.216 149 P CA -0.025 63.023 63.100 -0.087 0.000 0.776 149 P CB 0.941 32.605 31.700 -0.060 0.000 0.881 150 S N 1.299 116.966 115.700 -0.054 0.000 2.543 150 S HA 0.199 4.669 4.470 -0.001 0.000 0.273 150 S C 0.437 175.024 174.600 -0.022 0.000 1.152 150 S CA -0.519 57.661 58.200 -0.034 0.000 0.910 150 S CB 0.903 64.089 63.200 -0.024 0.000 1.105 150 S HN 0.314 nan 8.310 nan 0.000 0.465 151 D N 1.880 122.262 120.400 -0.030 0.000 2.182 151 D HA 0.007 4.646 4.640 -0.001 0.000 0.201 151 D C 1.151 177.420 176.300 -0.050 0.000 0.986 151 D CA 2.205 56.179 54.000 -0.044 0.000 0.847 151 D CB 0.262 41.037 40.800 -0.042 0.000 0.942 151 D HN 0.743 nan 8.370 nan 0.000 0.467 152 T N -2.742 111.798 114.554 -0.022 0.000 2.807 152 T HA 0.474 4.824 4.350 -0.001 0.000 0.277 152 T C -0.626 174.113 174.700 0.066 0.000 1.006 152 T CA -1.062 61.034 62.100 -0.006 0.000 1.006 152 T CB 1.220 70.076 68.868 -0.020 0.000 1.274 152 T HN -0.072 nan 8.240 nan 0.000 0.569 153 L N 1.169 122.456 121.223 0.108 0.000 2.264 153 L HA 0.658 4.997 4.340 -0.001 0.000 0.289 153 L C -0.303 176.702 176.870 0.225 0.000 1.044 153 L CA -0.238 54.737 54.840 0.226 0.000 0.807 153 L CB 0.389 42.597 42.059 0.249 0.000 1.192 153 L HN 0.937 nan 8.230 nan 0.000 0.425 154 E N 4.147 124.520 120.200 0.289 0.000 2.281 154 E HA 0.586 4.935 4.350 -0.001 0.000 0.266 154 E C -2.039 174.787 176.600 0.376 0.000 0.893 154 E CA -0.575 55.970 56.400 0.242 0.000 0.798 154 E CB 1.786 31.556 29.700 0.117 0.000 1.245 154 E HN 0.463 nan 8.360 nan 0.000 0.410 155 V N 3.444 123.593 119.914 0.392 0.000 2.638 155 V HA 0.484 4.603 4.120 -0.001 0.000 0.306 155 V C -0.444 175.839 176.094 0.315 0.000 1.052 155 V CA -0.566 61.956 62.300 0.370 0.000 0.885 155 V CB 2.196 34.178 31.823 0.266 0.000 0.999 155 V HN 0.738 nan 8.190 nan 0.000 0.424 156 T N 4.203 118.922 114.554 0.274 0.000 2.841 156 T HA 0.601 4.950 4.350 -0.001 0.000 0.283 156 T C -1.574 173.225 174.700 0.165 0.000 1.000 156 T CA -0.377 61.861 62.100 0.230 0.000 0.977 156 T CB 1.385 70.385 68.868 0.220 0.000 0.979 156 T HN 0.543 nan 8.240 nan 0.000 0.446 157 Y N 1.875 122.216 120.300 0.068 0.000 2.391 157 Y HA 0.541 5.090 4.550 -0.001 0.000 0.341 157 Y C -0.360 175.563 175.900 0.038 0.000 0.965 157 Y CA -0.906 57.191 58.100 -0.007 0.000 1.067 157 Y CB 1.383 39.886 38.460 0.073 0.000 1.199 157 Y HN 0.610 nan 8.280 nan 0.000 0.450 158 E N 3.764 123.669 120.200 -0.491 0.000 2.210 158 E HA 0.596 4.945 4.350 -0.001 0.000 0.266 158 E C -0.971 175.412 176.600 -0.360 0.000 0.883 158 E CA -0.886 55.425 56.400 -0.149 0.000 0.761 158 E CB 1.394 31.173 29.700 0.132 0.000 1.156 158 E HN 0.940 nan 8.360 nan 0.000 0.412 159 G N 2.331 111.055 108.800 -0.127 0.000 2.432 159 G HA2 0.311 4.271 3.960 -0.001 0.000 0.331 159 G HA3 0.311 4.271 3.960 -0.001 0.000 0.331 159 G C -0.708 174.003 174.900 -0.316 0.000 1.170 159 G CA -0.451 44.367 45.100 -0.469 0.000 0.943 159 G HN 0.576 nan 8.290 nan 0.000 0.483 160 E N 1.213 121.096 120.200 -0.528 0.000 3.786 160 E HA 0.286 4.635 4.350 -0.001 0.000 0.215 160 E C -0.821 175.643 176.600 -0.227 0.000 1.188 160 E CA -0.588 55.707 56.400 -0.175 0.000 1.248 160 E CB 0.024 29.710 29.700 -0.024 0.000 1.260 160 E HN 0.325 nan 8.360 nan 0.000 0.426 161 F N 1.389 121.365 119.950 0.043 0.000 2.578 161 F HA 0.085 4.611 4.527 -0.001 0.000 0.376 161 F C 1.657 177.457 175.800 -0.000 0.000 1.085 161 F CA 0.208 58.229 58.000 0.035 0.000 1.260 161 F CB 0.751 39.788 39.000 0.062 0.000 1.095 161 F HN 0.172 nan 8.300 nan 0.000 0.573 162 K N 1.284 121.755 120.400 0.119 0.000 2.283 162 K HA -0.118 4.201 4.320 -0.001 0.000 0.202 162 K C 0.791 177.410 176.600 0.031 0.000 1.048 162 K CA 0.582 56.873 56.287 0.008 0.000 0.948 162 K CB -0.208 32.211 32.500 -0.135 0.000 0.742 162 K HN 0.640 nan 8.250 nan 0.000 0.458 168 L N 1.886 122.695 121.223 -0.691 0.000 2.017 168 L HA 0.263 4.603 4.340 -0.001 0.000 0.208 168 L C 1.997 178.852 176.870 -0.025 0.000 1.073 168 L CA 2.038 56.588 54.840 -0.483 0.000 0.745 168 L CB -1.222 40.455 42.059 -0.638 0.000 0.894 168 L HN 0.746 nan 8.230 nan 0.000 0.432 169 G N -0.302 108.567 108.800 0.115 0.000 2.512 169 G HA2 -0.292 3.667 3.960 -0.001 0.000 0.254 169 G HA3 -0.292 3.667 3.960 -0.001 0.000 0.254 169 G C -0.095 174.947 174.900 0.237 0.000 1.199 169 G CA -0.241 44.956 45.100 0.162 0.000 0.941 169 G HN 0.266 nan 8.290 nan 0.000 0.569 170 R N 1.795 122.402 120.500 0.179 0.000 2.239 170 R HA 0.447 4.786 4.340 -0.001 0.000 0.332 170 R C 0.144 176.557 176.300 0.189 0.000 0.988 170 R CA -0.147 56.063 56.100 0.183 0.000 0.859 170 R CB 0.905 31.288 30.300 0.139 0.000 1.148 170 R HN 0.735 nan 8.270 nan 0.000 0.482 171 Q N 2.248 122.197 119.800 0.248 0.000 2.456 171 Q HA 0.569 4.908 4.340 -0.001 0.000 0.283 171 Q C -1.302 174.850 176.000 0.253 0.000 1.084 171 Q CA -1.296 54.641 55.803 0.223 0.000 0.801 171 Q CB 2.802 31.663 28.738 0.204 0.000 1.434 171 Q HN 0.418 nan 8.270 nan 0.000 0.419 172 K N 0.187 120.726 120.400 0.231 0.000 2.536 172 K HA 0.708 5.027 4.320 -0.001 0.000 0.269 172 K C -1.877 174.899 176.600 0.294 0.000 0.965 172 K CA -0.817 55.624 56.287 0.256 0.000 0.860 172 K CB 2.131 34.748 32.500 0.195 0.000 1.423 172 K HN 0.572 nan 8.250 nan 0.000 0.438 173 F N 0.457 120.504 119.950 0.162 0.000 2.603 173 F HA 0.571 5.098 4.527 -0.001 0.000 0.317 173 F C -1.413 174.473 175.800 0.143 0.000 1.066 173 F CA -0.293 57.784 58.000 0.128 0.000 0.941 173 F CB 2.828 41.897 39.000 0.115 0.000 1.291 173 F HN 0.602 nan 8.300 nan 0.000 0.472 174 T N 5.324 119.530 114.554 -0.579 0.000 2.879 174 T HA 0.368 4.718 4.350 -0.001 0.000 0.290 174 T C -1.249 173.312 174.700 -0.233 0.000 0.993 174 T CA -0.300 61.679 62.100 -0.202 0.000 0.975 174 T CB 0.960 69.733 68.868 -0.159 0.000 0.981 174 T HN 0.497 nan 8.240 nan 0.000 0.439 180 E N 1.509 121.382 120.200 -0.544 0.000 2.608 180 E HA 0.392 4.741 4.350 -0.001 0.000 0.259 180 E C 1.219 177.708 176.600 -0.185 0.000 0.951 180 E CA 1.613 57.874 56.400 -0.232 0.000 0.945 180 E CB 0.481 30.152 29.700 -0.048 0.000 0.916 180 E HN 1.884 nan 8.360 nan 0.000 0.477 181 G N 3.497 112.269 108.800 -0.046 0.000 2.179 181 G HA2 -0.243 3.716 3.960 -0.001 0.000 0.220 181 G HA3 -0.243 3.716 3.960 -0.001 0.000 0.220 181 G C 0.324 175.231 174.900 0.012 0.000 0.990 181 G CA -0.118 44.984 45.100 0.004 0.000 0.646 181 G HN 0.538 nan 8.290 nan 0.000 0.517 182 N N 0.500 119.183 118.700 -0.028 0.000 2.416 182 N HA 0.408 5.148 4.740 -0.001 0.000 0.267 182 N C 1.286 177.024 175.510 0.380 0.000 1.294 182 N CA 0.228 53.321 53.050 0.071 0.000 0.891 182 N CB 0.622 39.050 38.487 -0.098 0.000 1.238 182 N HN 0.416 nan 8.380 nan 0.000 0.508 183 E N 0.637 121.072 120.200 0.392 0.000 2.051 183 E HA -0.130 4.219 4.350 -0.001 0.000 0.192 183 E C 1.066 177.673 176.600 0.011 0.000 0.991 183 E CA 1.064 57.624 56.400 0.267 0.000 0.799 183 E CB -0.060 29.738 29.700 0.162 0.000 0.748 183 E HN 0.413 nan 8.360 nan 0.000 0.449 184 E N 0.357 120.566 120.200 0.015 0.000 2.455 184 E HA -0.187 4.162 4.350 -0.001 0.000 0.202 184 E C 1.310 177.913 176.600 0.005 0.000 1.045 184 E CA 0.525 56.920 56.400 -0.008 0.000 0.872 184 E CB -0.022 29.747 29.700 0.114 0.000 0.792 184 E HN 0.299 nan 8.360 nan 0.000 0.542 185 E N -0.288 119.934 120.200 0.037 0.000 2.447 185 E HA -0.008 4.342 4.350 -0.001 0.000 0.195 185 E C 1.597 178.098 176.600 -0.165 0.000 1.028 185 E CA 0.377 56.758 56.400 -0.032 0.000 0.876 185 E CB 0.380 30.164 29.700 0.140 0.000 0.885 185 E HN 0.417 nan 8.360 nan 0.000 0.500 186 I N -3.509 116.995 120.570 -0.111 0.000 4.655 186 I HA 0.108 4.278 4.170 -0.001 0.000 0.333 186 I C 1.476 177.366 176.117 -0.378 0.000 1.312 186 I CA -0.059 61.107 61.300 -0.223 0.000 1.270 186 I CB 0.538 38.451 38.000 -0.145 0.000 1.318 186 I HN -0.112 nan 8.210 nan 0.000 0.456 187 V N -0.705 119.020 119.914 -0.315 0.000 3.510 187 V HA 0.138 4.257 4.120 -0.001 0.000 0.270 187 V C 1.655 177.583 176.094 -0.277 0.000 1.201 187 V CA 1.035 63.075 62.300 -0.432 0.000 1.166 187 V CB -0.407 31.224 31.823 -0.319 0.000 0.825 187 V HN 0.523 nan 8.190 nan 0.000 0.484 188 L N 0.527 121.646 121.223 -0.173 0.000 2.664 188 L HA 0.561 4.900 4.340 -0.001 0.000 0.233 188 L C 1.574 178.363 176.870 -0.136 0.000 1.113 188 L CA 0.339 55.120 54.840 -0.098 0.000 0.896 188 L CB 0.011 42.008 42.059 -0.102 0.000 1.163 188 L HN 0.361 nan 8.230 nan 0.000 0.497 189 A N 1.009 123.737 122.820 -0.154 0.000 2.454 189 A HA 0.362 4.681 4.320 -0.001 0.000 0.260 189 A C 0.297 177.843 177.584 -0.063 0.000 1.106 189 A CA -0.096 51.892 52.037 -0.082 0.000 0.780 189 A CB 0.152 19.121 19.000 -0.052 0.000 1.044 189 A HN 0.257 nan 8.150 nan 0.000 0.498 190 R N 0.369 120.840 120.500 -0.050 0.000 2.541 190 R HA 0.446 4.786 4.340 -0.001 0.000 0.263 190 R C 0.607 176.782 176.300 -0.207 0.000 1.112 190 R CA -0.163 55.900 56.100 -0.062 0.000 1.170 190 R CB 0.529 30.781 30.300 -0.080 0.000 1.167 190 R HN 0.737 nan 8.270 nan 0.000 0.582 191 T N 0.702 115.046 114.554 -0.350 0.000 2.910 191 T HA 0.431 4.781 4.350 -0.001 0.000 0.293 191 T C -0.625 173.884 174.700 -0.319 0.000 1.015 191 T CA -0.549 61.155 62.100 -0.661 0.000 1.094 191 T CB 0.269 68.913 68.868 -0.373 0.000 0.968 191 T HN 0.371 nan 8.240 nan 0.000 0.521 192 F N 1.422 121.117 119.950 -0.424 0.000 2.620 192 F HA 0.919 5.446 4.527 -0.001 0.000 0.320 192 F C -0.725 174.817 175.800 -0.431 0.000 1.069 192 F CA -1.402 56.360 58.000 -0.396 0.000 0.953 192 F CB 1.248 39.989 39.000 -0.432 0.000 1.322 192 F HN 0.797 nan 8.300 nan 0.000 0.479 193 A N 1.546 124.158 122.820 -0.346 0.000 2.589 193 A HA 0.721 5.041 4.320 -0.001 0.000 0.296 193 A C -1.838 175.388 177.584 -0.597 0.000 1.062 193 A CA -0.747 51.007 52.037 -0.472 0.000 0.686 193 A CB 0.665 19.465 19.000 -0.334 0.000 1.282 193 A HN 0.686 nan 8.150 nan 0.000 0.404 194 F N 0.859 120.570 119.950 -0.398 0.000 2.370 194 F HA 0.342 4.868 4.527 -0.001 0.000 0.319 194 F C 1.674 177.165 175.800 -0.514 0.000 1.129 194 F CA 0.301 57.901 58.000 -0.668 0.000 1.109 194 F CB 0.833 38.776 39.000 -1.763 0.000 1.262 194 F HN 0.783 nan 8.300 nan 0.000 0.534 195 D N -0.151 120.185 120.400 -0.106 0.000 2.144 195 D HA -0.253 4.387 4.640 -0.001 0.000 0.199 195 D C 1.364 177.712 176.300 0.081 0.000 0.984 195 D CA 1.042 55.014 54.000 -0.047 0.000 0.834 195 D CB -1.107 39.754 40.800 0.101 0.000 0.955 195 D HN 0.704 nan 8.370 nan 0.000 0.465 196 W N 0.852 122.247 121.300 0.159 0.000 3.391 196 W HA 0.321 4.980 4.660 -0.001 0.000 0.275 196 W C 0.302 176.894 176.519 0.122 0.000 1.318 196 W CA -0.624 56.791 57.345 0.117 0.000 1.665 196 W CB -0.557 28.957 29.460 0.091 0.000 1.078 196 W HN 0.011 nan 8.180 nan 0.000 0.732 197 E N 0.878 121.025 120.200 -0.088 0.000 3.858 197 E HA 0.140 4.489 4.350 -0.001 0.000 0.208 197 E C 0.598 177.145 176.600 -0.088 0.000 1.041 197 E CA -0.027 56.300 56.400 -0.121 0.000 1.368 197 E CB 0.054 29.619 29.700 -0.225 0.000 1.176 197 E HN 0.260 nan 8.360 nan 0.000 0.448 198 I N -0.736 119.822 120.570 -0.019 0.000 4.787 198 I HA -0.039 4.130 4.170 -0.001 0.000 0.309 198 I C 1.881 177.997 176.117 -0.001 0.000 1.169 198 I CA 0.163 61.432 61.300 -0.051 0.000 1.360 198 I CB -0.508 37.443 38.000 -0.083 0.000 1.591 198 I HN 0.262 nan 8.210 nan 0.000 0.480 199 E N 1.506 121.732 120.200 0.044 0.000 2.021 199 E HA -0.341 4.009 4.350 -0.001 0.000 0.200 199 E C 2.162 178.813 176.600 0.085 0.000 1.015 199 E CA 2.415 58.853 56.400 0.063 0.000 0.824 199 E CB -0.182 29.572 29.700 0.090 0.000 0.762 199 E HN 0.454 nan 8.360 nan 0.000 0.454 200 H N 0.753 119.840 119.070 0.028 0.000 2.292 200 H HA -0.190 4.366 4.556 -0.001 0.000 0.292 200 H C 2.097 177.439 175.328 0.023 0.000 1.100 200 H CA 2.553 58.622 56.048 0.034 0.000 1.238 200 H CB -0.554 29.237 29.762 0.049 0.000 1.355 200 H HN 0.246 nan 8.280 nan 0.000 0.484 201 I N 0.143 120.634 120.570 -0.131 0.000 2.151 201 I HA -0.298 3.871 4.170 -0.001 0.000 0.243 201 I C 2.441 178.489 176.117 -0.115 0.000 1.080 201 I CA 1.548 62.739 61.300 -0.181 0.000 1.339 201 I CB -0.308 37.620 38.000 -0.119 0.000 1.039 201 I HN 0.270 nan 8.210 nan 0.000 0.409 202 K N 0.612 120.975 120.400 -0.062 0.000 2.148 202 K HA -0.183 4.137 4.320 -0.001 0.000 0.204 202 K C 2.087 178.662 176.600 -0.042 0.000 1.050 202 K CA 1.040 57.306 56.287 -0.036 0.000 0.942 202 K CB -0.203 32.287 32.500 -0.017 0.000 0.724 202 K HN 0.117 nan 8.250 nan 0.000 0.446 203 K N 1.274 121.645 120.400 -0.049 0.000 2.155 203 K HA -0.072 4.247 4.320 -0.001 0.000 0.203 203 K C 1.525 178.089 176.600 -0.059 0.000 1.052 203 K CA 0.645 56.913 56.287 -0.031 0.000 0.948 203 K CB 0.094 32.602 32.500 0.014 0.000 0.728 203 K HN 0.053 nan 8.250 nan 0.000 0.448 204 V N -1.748 118.086 119.914 -0.133 0.000 3.490 204 V HA 0.365 4.484 4.120 -0.001 0.000 0.315 204 V C 0.560 176.597 176.094 -0.093 0.000 1.284 204 V CA 0.078 62.305 62.300 -0.121 0.000 1.233 204 V CB -0.914 30.789 31.823 -0.200 0.000 1.101 204 V HN 0.317 nan 8.190 nan 0.000 0.425 205 G N 0.779 109.536 108.800 -0.072 0.000 2.333 205 G HA2 -0.207 3.752 3.960 -0.001 0.000 0.296 205 G HA3 -0.207 3.752 3.960 -0.001 0.000 0.296 205 G C -0.501 174.364 174.900 -0.059 0.000 1.059 205 G CA 0.787 45.852 45.100 -0.057 0.000 1.050 205 G HN 0.709 nan 8.290 nan 0.000 0.508 206 L N -1.648 119.554 121.223 -0.036 0.000 2.491 206 L HA 0.745 5.085 4.340 -0.001 0.000 0.254 206 L C 1.454 178.400 176.870 0.127 0.000 1.048 206 L CA -0.609 54.245 54.840 0.024 0.000 0.855 206 L CB 1.756 43.762 42.059 -0.088 0.000 1.466 206 L HN 1.185 nan 8.230 nan 0.000 0.409 207 G N 0.276 109.280 108.800 0.340 0.000 2.179 207 G HA2 -0.300 3.660 3.960 -0.001 0.000 0.257 207 G HA3 -0.300 3.660 3.960 -0.001 0.000 0.257 207 G C 0.780 175.695 174.900 0.024 0.000 1.010 207 G CA 0.879 46.050 45.100 0.119 0.000 0.736 207 G HN 0.717 nan 8.290 nan 0.000 0.513 208 K N -0.347 120.076 120.400 0.038 0.000 2.281 208 K HA -0.018 4.302 4.320 -0.001 0.000 0.203 208 K C 2.522 179.120 176.600 -0.004 0.000 1.046 208 K CA 1.189 57.483 56.287 0.011 0.000 0.938 208 K CB -0.131 32.378 32.500 0.015 0.000 0.737 208 K HN 0.433 nan 8.250 nan 0.000 0.458 209 G N 0.834 109.622 108.800 -0.020 0.000 2.887 209 G HA2 0.053 4.012 3.960 -0.001 0.000 0.211 209 G HA3 0.053 4.012 3.960 -0.001 0.000 0.211 209 G C 0.594 175.465 174.900 -0.048 0.000 1.152 209 G CA -0.014 45.068 45.100 -0.031 0.000 0.769 209 G HN 0.289 nan 8.290 nan 0.000 0.541 210 G N 0.324 109.083 108.800 -0.068 0.000 2.484 210 G HA2 0.414 4.374 3.960 -0.001 0.000 0.235 210 G HA3 0.414 4.374 3.960 -0.001 0.000 0.235 210 G C 0.168 175.034 174.900 -0.056 0.000 1.282 210 G CA 0.972 46.025 45.100 -0.079 0.000 0.857 210 G HN 1.131 nan 8.290 nan 0.000 0.571 211 S N 0.566 116.232 115.700 -0.057 0.000 2.615 211 S HA 0.252 4.721 4.470 -0.001 0.000 0.268 211 S C 0.629 175.203 174.600 -0.043 0.000 1.146 211 S CA -0.836 57.340 58.200 -0.041 0.000 0.818 211 S CB 0.509 63.697 63.200 -0.021 0.000 1.111 211 S HN 0.440 nan 8.310 nan 0.000 0.465 212 L N 0.926 122.132 121.223 -0.028 0.000 2.549 212 L HA 0.081 4.421 4.340 -0.001 0.000 0.229 212 L C 2.075 178.935 176.870 -0.017 0.000 1.158 212 L CA 0.804 55.631 54.840 -0.021 0.000 0.842 212 L CB -0.541 41.520 42.059 0.003 0.000 0.952 212 L HN 0.693 nan 8.230 nan 0.000 0.452 213 K N 0.410 120.802 120.400 -0.013 0.000 2.314 213 K HA -0.037 4.283 4.320 -0.001 0.000 0.198 213 K C 1.418 178.015 176.600 -0.005 0.000 1.045 213 K CA 1.191 57.475 56.287 -0.005 0.000 0.988 213 K CB 0.071 32.574 32.500 0.005 0.000 0.783 213 K HN 0.430 nan 8.250 nan 0.000 0.484 214 N N -1.016 117.674 118.700 -0.016 0.000 2.257 214 N HA -0.002 4.738 4.740 -0.001 0.000 0.200 214 N C -0.149 175.336 175.510 -0.042 0.000 1.163 214 N CA 0.007 53.048 53.050 -0.015 0.000 0.891 214 N CB 0.854 39.330 38.487 -0.018 0.000 1.067 214 N HN -0.265 nan 8.380 nan 0.000 0.497 215 T N 0.558 115.073 114.554 -0.064 0.000 2.893 215 T HA 0.409 4.758 4.350 -0.001 0.000 0.291 215 T C -1.361 173.287 174.700 -0.087 0.000 1.028 215 T CA -0.689 61.353 62.100 -0.097 0.000 0.995 215 T CB 2.098 70.890 68.868 -0.127 0.000 1.051 215 T HN 0.150 nan 8.240 nan 0.000 0.470 216 L N 3.606 124.772 121.223 -0.095 0.000 2.277 216 L HA 0.605 4.944 4.340 -0.001 0.000 0.284 216 L C -0.935 175.880 176.870 -0.091 0.000 1.028 216 L CA -0.609 54.188 54.840 -0.071 0.000 0.835 216 L CB 0.457 42.478 42.059 -0.064 0.000 1.215 216 L HN 0.388 nan 8.230 nan 0.000 0.425 217 V N 6.483 126.348 119.914 -0.082 0.000 2.406 217 V HA 0.300 4.420 4.120 -0.001 0.000 0.272 217 V C 0.233 176.331 176.094 0.007 0.000 1.043 217 V CA -0.297 61.922 62.300 -0.135 0.000 0.915 217 V CB 1.290 32.963 31.823 -0.250 0.000 0.988 217 V HN 0.588 nan 8.190 nan 0.000 0.466 218 L N 4.541 125.738 121.223 -0.043 0.000 2.317 218 L HA 0.762 5.101 4.340 -0.001 0.000 0.281 218 L C 0.884 177.987 176.870 0.388 0.000 1.024 218 L CA -0.189 54.761 54.840 0.184 0.000 0.810 218 L CB 1.595 43.670 42.059 0.027 0.000 1.240 218 L HN 0.728 nan 8.230 nan 0.000 0.427 219 G N 0.524 109.690 108.800 0.610 0.000 2.537 219 G HA2 0.240 4.200 3.960 -0.001 0.000 0.297 219 G HA3 0.240 4.200 3.960 -0.001 0.000 0.297 219 G C 0.412 175.751 174.900 0.731 0.000 1.310 219 G CA -0.418 45.098 45.100 0.693 0.000 1.027 219 G HN 0.583 nan 8.290 nan 0.000 0.505 220 K N -0.572 120.211 120.400 0.637 0.000 2.280 220 K HA -0.036 4.283 4.320 -0.001 0.000 0.202 220 K C 0.189 177.067 176.600 0.462 0.000 1.047 220 K CA 1.743 58.338 56.287 0.514 0.000 0.942 220 K CB 0.148 32.787 32.500 0.232 0.000 0.739 220 K HN 0.606 nan 8.250 nan 0.000 0.457 221 D N -1.927 118.716 120.400 0.406 0.000 4.099 221 D HA 0.070 4.709 4.640 -0.001 0.000 0.262 221 D C -1.007 175.216 176.300 -0.128 0.000 1.445 221 D CA -0.609 53.546 54.000 0.258 0.000 0.779 221 D CB -0.672 40.216 40.800 0.147 0.000 1.348 221 D HN 0.247 nan 8.370 nan 0.000 0.803 222 K N -1.715 118.637 120.400 -0.080 0.000 2.658 222 K HA 0.700 5.019 4.320 -0.001 0.000 0.293 222 K C -1.828 174.767 176.600 -0.009 0.000 1.026 222 K CA -1.103 55.060 56.287 -0.206 0.000 0.871 222 K CB 1.531 33.924 32.500 -0.178 0.000 1.524 222 K HN -0.108 nan 8.250 nan 0.000 0.400 223 V N 2.667 122.547 119.914 -0.058 0.000 2.376 223 V HA 0.182 4.301 4.120 -0.001 0.000 0.287 223 V C 0.010 176.140 176.094 0.062 0.000 1.015 223 V CA -0.632 61.720 62.300 0.088 0.000 0.834 223 V CB 0.585 32.437 31.823 0.048 0.000 1.001 223 V HN 0.766 nan 8.190 nan 0.000 0.428 224 Y N 2.344 122.650 120.300 0.010 0.000 2.097 224 Y HA -0.156 4.394 4.550 -0.001 0.000 0.282 224 Y C 1.472 177.363 175.900 -0.014 0.000 1.152 224 Y CA 1.058 59.159 58.100 0.001 0.000 1.136 224 Y CB -0.415 38.049 38.460 0.007 0.000 0.975 224 Y HN 0.621 nan 8.280 nan 0.000 0.498 225 N N 2.617 121.408 118.700 0.152 0.000 2.292 225 N HA -0.080 4.660 4.740 -0.001 0.000 0.258 225 N C -1.776 173.749 175.510 0.024 0.000 1.261 225 N CA -0.076 53.010 53.050 0.060 0.000 0.845 225 N CB 0.104 38.603 38.487 0.020 0.000 1.064 225 N HN 0.181 nan 8.380 nan 0.000 0.471 226 P HA -0.134 nan 4.420 nan 0.000 0.225 226 P C 0.420 177.707 177.300 -0.022 0.000 1.156 226 P CA 0.962 64.057 63.100 -0.009 0.000 0.787 226 P CB 0.242 31.938 31.700 -0.006 0.000 0.802 227 E N 0.503 120.689 120.200 -0.024 0.000 2.511 227 E HA 0.091 4.440 4.350 -0.001 0.000 0.196 227 E C 1.015 177.584 176.600 -0.051 0.000 1.066 227 E CA 0.505 56.881 56.400 -0.040 0.000 0.871 227 E CB -0.924 28.748 29.700 -0.046 0.000 0.863 227 E HN 0.136 nan 8.360 nan 0.000 0.520 228 G N 1.393 110.169 108.800 -0.040 0.000 2.801 228 G HA2 -0.296 3.663 3.960 -0.001 0.000 0.244 228 G HA3 -0.296 3.663 3.960 -0.001 0.000 0.244 228 G C -0.324 174.541 174.900 -0.058 0.000 1.385 228 G CA -0.006 45.069 45.100 -0.043 0.000 0.894 228 G HN 0.270 nan 8.290 nan 0.000 0.562 229 L N 0.417 121.608 121.223 -0.052 0.000 2.350 229 L HA 0.387 4.726 4.340 -0.001 0.000 0.275 229 L C 2.085 178.868 176.870 -0.145 0.000 1.099 229 L CA -0.684 54.107 54.840 -0.081 0.000 0.808 229 L CB 1.176 43.216 42.059 -0.031 0.000 1.149 229 L HN 0.729 nan 8.230 nan 0.000 0.442 230 R N 2.015 122.356 120.500 -0.264 0.000 2.062 230 R HA 0.009 4.348 4.340 -0.001 0.000 0.229 230 R C -0.399 175.607 176.300 -0.490 0.000 1.128 230 R CA 1.227 57.036 56.100 -0.485 0.000 0.960 230 R CB -0.001 29.826 30.300 -0.788 0.000 0.855 230 R HN 0.435 nan 8.270 nan 0.000 0.432 231 Y N 0.312 120.564 120.300 -0.080 0.000 2.485 231 Y HA 0.082 4.631 4.550 -0.001 0.000 0.345 231 Y C 1.317 177.186 175.900 -0.051 0.000 0.998 231 Y CA -1.104 56.959 58.100 -0.063 0.000 1.059 231 Y CB 1.413 39.819 38.460 -0.089 0.000 1.234 231 Y HN 0.032 nan 8.280 nan 0.000 0.461 232 E N 0.962 121.252 120.200 0.150 0.000 2.147 232 E HA -0.299 4.051 4.350 -0.001 0.000 0.199 232 E C -0.029 176.598 176.600 0.044 0.000 1.005 232 E CA 2.258 58.713 56.400 0.091 0.000 0.810 232 E CB -0.413 29.346 29.700 0.097 0.000 0.736 232 E HN 0.847 nan 8.360 nan 0.000 0.460 233 N N 0.357 119.092 118.700 0.058 0.000 2.389 233 N HA 0.069 4.808 4.740 -0.001 0.000 0.260 233 N C 0.912 176.387 175.510 -0.059 0.000 1.191 233 N CA 0.183 53.226 53.050 -0.012 0.000 0.885 233 N CB 0.722 39.255 38.487 0.076 0.000 1.162 233 N HN 0.278 nan 8.380 nan 0.000 0.512 234 E N 1.006 121.189 120.200 -0.028 0.000 2.108 234 E HA -0.205 4.145 4.350 -0.001 0.000 0.203 234 E C -0.838 175.682 176.600 -0.132 0.000 1.022 234 E CA 1.759 58.145 56.400 -0.023 0.000 0.823 234 E CB -0.514 29.142 29.700 -0.072 0.000 0.744 234 E HN 0.321 nan 8.360 nan 0.000 0.456 235 P HA -0.185 nan 4.420 nan 0.000 0.213 235 P C 1.527 178.726 177.300 -0.170 0.000 1.170 235 P CA 1.444 64.095 63.100 -0.749 0.000 0.902 235 P CB -0.013 30.706 31.700 -1.635 0.000 0.789 236 V N -0.172 119.712 119.914 -0.050 0.000 2.392 236 V HA -0.285 3.834 4.120 -0.001 0.000 0.249 236 V C 2.474 178.616 176.094 0.079 0.000 1.059 236 V CA 1.860 64.304 62.300 0.239 0.000 1.051 236 V CB -1.035 31.006 31.823 0.363 0.000 0.658 236 V HN 0.096 nan 8.190 nan 0.000 0.455 237 R N -0.625 119.819 120.500 -0.092 0.000 2.080 237 R HA -0.223 4.117 4.340 -0.001 0.000 0.236 237 R C 2.349 178.572 176.300 -0.128 0.000 1.137 237 R CA 2.127 58.046 56.100 -0.302 0.000 0.943 237 R CB -0.698 29.310 30.300 -0.487 0.000 0.846 237 R HN 0.651 nan 8.270 nan 0.000 0.431 238 H N 1.249 120.265 119.070 -0.089 0.000 2.353 238 H HA -0.109 4.446 4.556 -0.001 0.000 0.298 238 H C 1.868 177.184 175.328 -0.020 0.000 1.103 238 H CA 1.771 57.807 56.048 -0.021 0.000 1.293 238 H CB 0.168 29.978 29.762 0.081 0.000 1.372 238 H HN -0.074 nan 8.280 nan 0.000 0.501 239 K N -0.036 120.363 120.400 -0.001 0.000 2.152 239 K HA -0.107 4.212 4.320 -0.001 0.000 0.206 239 K C 2.250 178.587 176.600 -0.437 0.000 1.048 239 K CA 1.167 57.218 56.287 -0.393 0.000 0.933 239 K CB -0.386 31.452 32.500 -1.104 0.000 0.721 239 K HN 0.271 nan 8.250 nan 0.000 0.447 240 V N 0.829 120.598 119.914 -0.241 0.000 2.379 240 V HA -0.203 3.917 4.120 -0.001 0.000 0.245 240 V C 2.060 178.063 176.094 -0.151 0.000 1.044 240 V CA 1.327 63.570 62.300 -0.095 0.000 1.036 240 V CB -0.550 31.330 31.823 0.095 0.000 0.664 240 V HN 0.118 nan 8.190 nan 0.000 0.453 241 F N 1.582 121.312 119.950 -0.367 0.000 2.043 241 F HA -0.235 4.291 4.527 -0.001 0.000 0.297 241 F C 2.293 177.861 175.800 -0.387 0.000 1.121 241 F CA 2.140 59.881 58.000 -0.432 0.000 1.199 241 F CB -0.583 38.088 39.000 -0.548 0.000 0.968 241 F HN 0.200 nan 8.300 nan 0.000 0.478 242 D N 0.410 120.584 120.400 -0.376 0.000 2.137 242 D HA -0.242 4.397 4.640 -0.001 0.000 0.189 242 D C 2.319 178.472 176.300 -0.245 0.000 0.998 242 D CA 1.886 55.718 54.000 -0.279 0.000 0.839 242 D CB -0.891 39.742 40.800 -0.278 0.000 0.962 242 D HN 0.320 nan 8.370 nan 0.000 0.446 243 L N 1.229 122.298 121.223 -0.256 0.000 2.021 243 L HA -0.194 4.146 4.340 -0.001 0.000 0.215 243 L C 2.316 179.055 176.870 -0.217 0.000 1.074 243 L CA 1.448 56.166 54.840 -0.204 0.000 0.760 243 L CB -0.800 41.162 42.059 -0.161 0.000 0.889 243 L HN 0.100 nan 8.230 nan 0.000 0.433 244 I N -0.588 119.821 120.570 -0.270 0.000 2.099 244 I HA -0.292 3.878 4.170 -0.001 0.000 0.239 244 I C 2.528 178.588 176.117 -0.095 0.000 1.066 244 I CA 1.609 62.753 61.300 -0.262 0.000 1.324 244 I CB -1.228 36.513 38.000 -0.431 0.000 1.037 244 I HN 0.450 nan 8.210 nan 0.000 0.401 245 G N 0.198 108.856 108.800 -0.236 0.000 2.469 245 G HA2 -0.285 3.674 3.960 -0.001 0.000 0.219 245 G HA3 -0.285 3.674 3.960 -0.001 0.000 0.219 245 G C 1.323 176.214 174.900 -0.016 0.000 1.150 245 G CA 1.119 46.141 45.100 -0.131 0.000 0.763 245 G HN 0.307 nan 8.290 nan 0.000 0.561 246 D N 0.453 120.832 120.400 -0.036 0.000 2.097 246 D HA -0.063 4.576 4.640 -0.001 0.000 0.195 246 D C 2.664 178.952 176.300 -0.019 0.000 0.989 246 D CA 0.516 54.516 54.000 0.001 0.000 0.827 246 D CB -0.333 40.477 40.800 0.016 0.000 0.966 246 D HN 0.270 nan 8.370 nan 0.000 0.456 247 L N 0.148 121.337 121.223 -0.056 0.000 2.189 247 L HA -0.225 4.115 4.340 -0.001 0.000 0.214 247 L C 2.268 179.106 176.870 -0.053 0.000 1.097 247 L CA 0.713 55.505 54.840 -0.079 0.000 0.764 247 L CB -0.366 41.600 42.059 -0.156 0.000 0.900 247 L HN 0.125 nan 8.230 nan 0.000 0.436 248 Y N 0.364 120.498 120.300 -0.277 0.000 2.680 248 Y HA -0.106 4.443 4.550 -0.001 0.000 0.303 248 Y C 1.866 177.609 175.900 -0.261 0.000 1.166 248 Y CA 0.574 58.370 58.100 -0.506 0.000 1.344 248 Y CB -0.387 37.763 38.460 -0.516 0.000 1.002 248 Y HN 0.169 nan 8.280 nan 0.000 0.537 249 L N -0.363 120.833 121.223 -0.046 0.000 2.627 249 L HA -0.078 4.262 4.340 -0.001 0.000 0.233 249 L C 1.609 178.456 176.870 -0.038 0.000 1.144 249 L CA 0.186 54.993 54.840 -0.054 0.000 0.892 249 L CB -0.250 41.816 42.059 0.012 0.000 1.039 249 L HN 0.165 nan 8.230 nan 0.000 0.442 250 L N -0.296 120.859 121.223 -0.114 0.000 2.554 250 L HA 0.093 4.433 4.340 -0.001 0.000 0.226 250 L C 1.502 178.309 176.870 -0.104 0.000 1.137 250 L CA 0.700 55.406 54.840 -0.223 0.000 0.863 250 L CB -0.244 41.392 42.059 -0.704 0.000 0.985 250 L HN 0.498 nan 8.230 nan 0.000 0.451 251 G N 0.156 108.905 108.800 -0.085 0.000 2.144 251 G HA2 -0.235 3.724 3.960 -0.001 0.000 0.218 251 G HA3 -0.235 3.724 3.960 -0.001 0.000 0.218 251 G C 0.082 174.987 174.900 0.008 0.000 0.988 251 G CA 0.089 45.148 45.100 -0.069 0.000 0.659 251 G HN 0.470 nan 8.290 nan 0.000 0.522 252 S N -2.041 113.739 115.700 0.133 0.000 2.680 252 S HA 0.580 5.049 4.470 -0.001 0.000 0.284 252 S C -3.343 171.421 174.600 0.274 0.000 1.055 252 S CA -0.752 57.604 58.200 0.259 0.000 0.849 252 S CB 1.684 64.986 63.200 0.169 0.000 1.068 252 S HN 0.173 nan 8.310 nan 0.000 0.453 253 P HA 0.163 nan 4.420 nan 0.000 0.264 253 P C -0.698 176.854 177.300 0.420 0.000 1.173 253 P CA -0.057 63.126 63.100 0.138 0.000 0.761 253 P CB 0.305 32.061 31.700 0.094 0.000 0.794 254 V N 4.241 124.512 119.914 0.596 0.000 2.850 254 V HA 0.440 4.560 4.120 -0.001 0.000 0.315 254 V C 0.251 176.633 176.094 0.481 0.000 1.064 254 V CA -0.315 62.316 62.300 0.553 0.000 0.979 254 V CB 1.823 33.951 31.823 0.507 0.000 1.039 254 V HN 0.384 nan 8.190 nan 0.000 0.452 255 K N 2.474 123.137 120.400 0.439 0.000 2.656 255 K HA 0.671 4.990 4.320 -0.001 0.000 0.241 255 K C -0.251 176.486 176.600 0.228 0.000 0.967 255 K CA -0.097 56.349 56.287 0.266 0.000 0.946 255 K CB 1.707 34.275 32.500 0.113 0.000 1.164 255 K HN 1.024 nan 8.250 nan 0.000 0.459 256 G N 1.137 110.081 108.800 0.240 0.000 2.550 256 G HA2 0.324 4.284 3.960 -0.001 0.000 0.293 256 G HA3 0.324 4.284 3.960 -0.001 0.000 0.293 256 G C -1.675 173.162 174.900 -0.105 0.000 1.402 256 G CA -0.676 44.387 45.100 -0.061 0.000 0.784 256 G HN 0.188 nan 8.290 nan 0.000 0.482 257 K N 0.454 120.647 120.400 -0.345 0.000 2.449 257 K HA 0.618 4.937 4.320 -0.001 0.000 0.257 257 K C -1.409 175.054 176.600 -0.228 0.000 0.989 257 K CA -0.579 55.636 56.287 -0.120 0.000 0.916 257 K CB 0.512 32.978 32.500 -0.058 0.000 1.136 257 K HN 0.223 nan 8.250 nan 0.000 0.439 258 F N 3.428 123.467 119.950 0.148 0.000 2.443 258 F HA 0.334 4.860 4.527 -0.001 0.000 0.335 258 F C -0.482 175.440 175.800 0.203 0.000 1.104 258 F CA -0.984 57.114 58.000 0.165 0.000 1.013 258 F CB 1.020 40.106 39.000 0.143 0.000 1.136 258 F HN 0.380 nan 8.300 nan 0.000 0.470 259 Y N 1.946 122.404 120.300 0.264 0.000 2.331 259 Y HA 0.558 5.107 4.550 -0.001 0.000 0.334 259 Y C -0.691 175.328 175.900 0.198 0.000 0.960 259 Y CA -0.652 57.563 58.100 0.192 0.000 1.130 259 Y CB 1.581 40.108 38.460 0.113 0.000 1.164 259 Y HN 0.556 nan 8.280 nan 0.000 0.458 260 S N 7.436 122.877 115.700 -0.431 0.000 2.552 260 S HA 0.503 4.972 4.470 -0.001 0.000 0.314 260 S C -1.772 172.459 174.600 -0.615 0.000 1.099 260 S CA -0.480 57.564 58.200 -0.259 0.000 1.070 260 S CB 0.214 63.465 63.200 0.085 0.000 0.998 260 S HN 0.555 nan 8.310 nan 0.000 0.474 261 F N 6.251 125.898 119.950 -0.505 0.000 2.347 261 F HA 0.570 5.096 4.527 -0.001 0.000 0.366 261 F C 0.651 176.256 175.800 -0.326 0.000 1.107 261 F CA -0.641 57.090 58.000 -0.449 0.000 1.058 261 F CB 0.332 39.296 39.000 -0.060 0.000 1.236 261 F HN 0.864 nan 8.300 nan 0.000 0.456 262 R N 3.167 123.004 120.500 -1.106 0.000 3.332 262 R HA -0.166 4.174 4.340 -0.001 0.000 0.263 262 R C 0.374 176.528 176.300 -0.243 0.000 1.053 262 R CA 0.519 56.175 56.100 -0.741 0.000 0.705 262 R CB -1.955 27.780 30.300 -0.942 0.000 1.166 262 R HN 0.863 nan 8.270 nan 0.000 0.427 263 G N -0.372 108.434 108.800 0.011 0.000 2.588 263 G HA2 0.695 4.655 3.960 -0.001 0.000 0.281 263 G HA3 0.695 4.655 3.960 -0.001 0.000 0.281 263 G C 0.164 175.160 174.900 0.159 0.000 1.236 263 G CA 0.188 45.390 45.100 0.170 0.000 0.969 263 G HN 0.409 nan 8.290 nan 0.000 0.504 264 G N -2.547 106.277 108.800 0.040 0.000 2.655 264 G HA2 0.401 4.361 3.960 -0.001 0.000 0.296 264 G HA3 0.401 4.361 3.960 -0.001 0.000 0.296 264 G C 0.305 175.158 174.900 -0.079 0.000 1.485 264 G CA -0.398 44.671 45.100 -0.052 0.000 0.869 264 G HN 0.538 nan 8.290 nan 0.000 0.540 265 H N 0.960 120.021 119.070 -0.014 0.000 2.346 265 H HA -0.228 4.328 4.556 -0.001 0.000 0.285 265 H C 2.840 178.135 175.328 -0.055 0.000 1.123 265 H CA 2.265 58.286 56.048 -0.045 0.000 1.182 265 H CB -0.436 29.284 29.762 -0.070 0.000 1.351 265 H HN 0.432 nan 8.280 nan 0.000 0.475 266 S N 0.625 116.354 115.700 0.048 0.000 2.359 266 S HA -0.166 4.303 4.470 -0.001 0.000 0.222 266 S C 2.350 176.952 174.600 0.004 0.000 1.038 266 S CA 1.420 59.615 58.200 -0.009 0.000 1.051 266 S CB -0.565 62.611 63.200 -0.039 0.000 0.944 266 S HN 0.190 nan 8.310 nan 0.000 0.433 267 L N 2.336 123.566 121.223 0.012 0.000 2.056 267 L HA -0.065 4.275 4.340 -0.001 0.000 0.207 267 L C 1.682 178.568 176.870 0.027 0.000 1.078 267 L CA 1.645 56.498 54.840 0.023 0.000 0.749 267 L CB -1.092 40.986 42.059 0.033 0.000 0.901 267 L HN 0.127 nan 8.230 nan 0.000 0.433 268 N N -0.523 118.189 118.700 0.019 0.000 2.021 268 N HA -0.230 4.510 4.740 -0.001 0.000 0.198 268 N C 1.858 177.375 175.510 0.013 0.000 1.041 268 N CA 2.082 55.139 53.050 0.011 0.000 0.862 268 N CB -0.876 37.603 38.487 -0.013 0.000 1.048 268 N HN 0.240 nan 8.380 nan 0.000 0.427 269 V N 0.988 120.913 119.914 0.017 0.000 2.287 269 V HA -0.272 3.847 4.120 -0.001 0.000 0.248 269 V C 2.312 178.401 176.094 -0.009 0.000 1.053 269 V CA 1.748 64.052 62.300 0.007 0.000 1.027 269 V CB -0.570 31.260 31.823 0.011 0.000 0.646 269 V HN 0.388 nan 8.190 nan 0.000 0.447 270 K N -0.238 120.162 120.400 -0.000 0.000 2.059 270 K HA -0.276 4.044 4.320 -0.001 0.000 0.212 270 K C 2.107 178.708 176.600 0.001 0.000 1.050 270 K CA 2.234 58.520 56.287 -0.002 0.000 0.927 270 K CB -0.376 32.130 32.500 0.011 0.000 0.714 270 K HN 0.347 nan 8.250 nan 0.000 0.447 271 L N 0.828 122.066 121.223 0.026 0.000 1.943 271 L HA -0.187 4.153 4.340 -0.001 0.000 0.215 271 L C 2.050 178.935 176.870 0.025 0.000 1.074 271 L CA 1.715 56.587 54.840 0.054 0.000 0.759 271 L CB -0.946 41.174 42.059 0.101 0.000 0.888 271 L HN 0.087 nan 8.230 nan 0.000 0.433 272 V N 0.230 120.144 119.914 0.001 0.000 2.252 272 V HA -0.449 3.671 4.120 -0.001 0.000 0.255 272 V C 2.734 178.729 176.094 -0.165 0.000 1.071 272 V CA 2.635 64.897 62.300 -0.063 0.000 1.050 272 V CB -0.885 30.895 31.823 -0.072 0.000 0.654 272 V HN 0.535 nan 8.190 nan 0.000 0.448 273 K N -0.481 119.801 120.400 -0.197 0.000 2.026 273 K HA -0.186 4.133 4.320 -0.001 0.000 0.208 273 K C 1.962 178.461 176.600 -0.170 0.000 1.048 273 K CA 1.736 57.836 56.287 -0.313 0.000 0.929 273 K CB -0.235 32.145 32.500 -0.199 0.000 0.713 273 K HN 0.560 nan 8.250 nan 0.000 0.439 274 E N 0.522 120.681 120.200 -0.068 0.000 2.511 274 E HA -0.051 4.299 4.350 -0.001 0.000 0.196 274 E C 1.484 178.097 176.600 0.021 0.000 1.066 274 E CA 0.123 56.513 56.400 -0.016 0.000 0.871 274 E CB 0.194 29.899 29.700 0.008 0.000 0.863 274 E HN 0.232 nan 8.360 nan 0.000 0.520 275 L N -0.803 120.436 121.223 0.027 0.000 2.575 275 L HA 0.205 4.545 4.340 -0.001 0.000 0.228 275 L C 1.872 178.851 176.870 0.182 0.000 1.075 275 L CA 0.258 55.169 54.840 0.119 0.000 0.867 275 L CB 0.293 42.450 42.059 0.164 0.000 1.097 275 L HN 0.078 nan 8.230 nan 0.000 0.485 276 A N -0.991 121.871 122.820 0.070 0.000 2.115 276 A HA -0.038 4.281 4.320 -0.001 0.000 0.211 276 A C 2.010 179.644 177.584 0.084 0.000 1.169 276 A CA 0.214 52.329 52.037 0.129 0.000 0.787 276 A CB -0.045 18.948 19.000 -0.011 0.000 0.858 276 A HN 0.154 nan 8.150 nan 0.000 0.474 277 K N 0.329 120.738 120.400 0.015 0.000 2.519 277 K HA -0.037 4.283 4.320 -0.001 0.000 0.196 277 K C 0.342 176.969 176.600 0.044 0.000 1.041 277 K CA 0.763 57.062 56.287 0.020 0.000 0.954 277 K CB -0.090 32.407 32.500 -0.004 0.000 0.774 277 K HN 0.338 nan 8.250 nan 0.000 0.480 278 K N 1.179 121.619 120.400 0.065 0.000 2.684 278 K HA -0.004 4.316 4.320 -0.001 0.000 0.215 278 K C 0.122 176.760 176.600 0.064 0.000 1.073 278 K CA 0.022 56.344 56.287 0.058 0.000 1.197 278 K CB 0.262 32.798 32.500 0.060 0.000 0.955 278 K HN 0.187 nan 8.250 nan 0.000 0.473 279 Q N -0.474 119.372 119.800 0.076 0.000 2.275 279 Q HA -0.346 3.994 4.340 -0.001 0.000 0.219 279 Q C -0.195 175.852 176.000 0.079 0.000 0.822 279 Q CA 1.460 57.310 55.803 0.079 0.000 1.350 279 Q CB -1.430 27.337 28.738 0.049 0.000 1.868 279 Q HN 0.382 nan 8.270 nan 0.000 0.581 280 K N 0.000 120.447 120.400 0.078 0.000 2.780 280 K HA 0.000 4.320 4.320 -0.001 0.000 0.191 280 K CA 0.000 56.264 56.287 -0.039 0.000 0.838 280 K CB 0.000 32.454 32.500 -0.076 0.000 1.064 280 K HN 0.000 nan 8.250 nan 0.000 0.543