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 2axh_1_B DATA FIRST_RESID 3 DATA SEQUENCE DGGITQSPKY LFRKEGQNVT LScEQNLNHD AXYWYRQDPG QGLRLIYYSQ DATA SEQUENCE IVNDFQKGDI AEGYSVSREK KESFPLTVTS AQKNPTAFYL cASSIGQXNE DATA SEQUENCE QYFGPGTRLT VLEDLKNVFP PEVAVFEPSE AEISHTQKAT LVcLATGFYP DATA SEQUENCE DHVELSWWVN GKEVHSGVST DPQPLKEQPA LNDSRYSLSS RLRVSATFWQ DATA SEQUENCE NPRNHFRcQV QFYGLSENDE WTQDRAKPVT QIVSAEAWGR AD 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 3 D HA 0.000 nan 4.640 nan 0.000 0.175 3 D C 0.000 176.293 176.300 -0.011 0.000 2.045 3 D CA 0.000 54.000 54.000 -0.000 0.000 0.868 3 D CB 0.000 40.809 40.800 0.015 0.000 0.688 4 G N -0.066 108.735 108.800 0.001 0.000 3.421 4 G HA2 0.532 4.492 3.960 0.000 0.000 0.686 4 G HA3 0.532 4.492 3.960 0.000 0.000 0.686 4 G C 0.071 174.980 174.900 0.015 0.000 1.056 4 G CA 0.203 45.299 45.100 -0.007 0.000 0.891 4 G HN 1.008 nan 8.290 nan 0.000 0.514 5 G N 0.350 109.193 108.800 0.072 0.000 2.726 5 G HA2 0.752 4.712 3.960 0.000 0.000 0.198 5 G HA3 0.752 4.712 3.960 0.000 0.000 0.198 5 G C -0.921 174.085 174.900 0.177 0.000 1.195 5 G CA -0.342 44.903 45.100 0.241 0.000 0.951 5 G HN 1.081 nan 8.290 nan 0.000 0.532 6 I N 0.939 121.591 120.570 0.137 0.000 2.474 6 I HA 0.500 4.670 4.170 0.000 0.000 0.294 6 I C -0.684 175.420 176.117 -0.022 0.000 1.005 6 I CA -0.541 60.755 61.300 -0.006 0.000 1.113 6 I CB 2.520 40.435 38.000 -0.141 0.000 1.289 6 I HN 0.248 nan 8.210 nan 0.000 0.436 7 T N 5.611 120.155 114.554 -0.016 0.000 2.809 7 T HA 0.417 4.767 4.350 0.000 0.000 0.284 7 T C -0.463 174.234 174.700 -0.006 0.000 0.992 7 T CA -0.684 61.413 62.100 -0.006 0.000 0.957 7 T CB 1.487 70.364 68.868 0.014 0.000 0.942 7 T HN 0.672 nan 8.240 nan 0.000 0.439 8 Q N 1.290 121.084 119.800 -0.011 0.000 3.017 8 Q HA 0.766 5.106 4.340 0.000 0.000 0.299 8 Q C -0.084 175.929 176.000 0.023 0.000 1.046 8 Q CA -1.080 54.738 55.803 0.024 0.000 0.821 8 Q CB 0.783 29.528 28.738 0.013 0.000 1.481 8 Q HN 0.554 nan 8.270 nan 0.000 0.494 9 S N 0.596 116.322 115.700 0.042 0.000 2.580 9 S HA 0.244 4.714 4.470 0.000 0.000 0.261 9 S C -2.000 172.562 174.600 -0.064 0.000 1.366 9 S CA -0.782 57.413 58.200 -0.009 0.000 0.996 9 S CB -0.548 62.635 63.200 -0.028 0.000 0.902 9 S HN 0.595 nan 8.310 nan 0.000 0.566 10 P HA 0.115 nan 4.420 nan 0.000 0.271 10 P C 0.435 177.504 177.300 -0.385 0.000 1.233 10 P CA -0.443 62.561 63.100 -0.160 0.000 0.789 10 P CB 0.583 32.256 31.700 -0.044 0.000 0.951 11 K N 0.448 120.477 120.400 -0.617 0.000 2.113 11 K HA -0.151 4.169 4.320 0.000 0.000 0.208 11 K C -0.049 175.896 176.600 -1.092 0.000 1.047 11 K CA 1.549 57.354 56.287 -0.803 0.000 0.928 11 K CB -0.141 31.868 32.500 -0.818 0.000 0.716 11 K HN 0.444 nan 8.250 nan 0.000 0.446 12 Y N -0.548 119.243 120.300 -0.848 0.000 2.477 12 Y HA 0.511 5.061 4.550 0.000 0.000 0.347 12 Y C -0.460 175.114 175.900 -0.543 0.000 0.981 12 Y CA -0.956 56.644 58.100 -0.834 0.000 1.033 12 Y CB 1.816 39.523 38.460 -1.255 0.000 1.245 12 Y HN -0.201 nan 8.280 nan 0.000 0.455 13 L N 2.677 123.747 121.223 -0.255 0.000 2.465 13 L HA 0.531 4.871 4.340 0.000 0.000 0.257 13 L C -1.582 175.352 176.870 0.107 0.000 0.988 13 L CA -0.853 54.016 54.840 0.049 0.000 0.827 13 L CB 2.349 44.416 42.059 0.014 0.000 1.397 13 L HN 0.446 nan 8.230 nan 0.000 0.410 14 F N 1.323 121.341 119.950 0.113 0.000 2.425 14 F HA 0.620 5.147 4.527 0.000 0.000 0.331 14 F C 0.257 176.093 175.800 0.061 0.000 1.085 14 F CA -0.702 57.367 58.000 0.116 0.000 1.028 14 F CB 1.233 40.283 39.000 0.085 0.000 1.177 14 F HN 0.225 nan 8.300 nan 0.000 0.487 15 R N 3.028 123.666 120.500 0.230 0.000 2.539 15 R HA 0.267 4.607 4.340 0.000 0.000 0.295 15 R C -1.096 175.283 176.300 0.132 0.000 1.138 15 R CA -0.715 55.468 56.100 0.137 0.000 0.936 15 R CB 1.238 31.585 30.300 0.079 0.000 1.182 15 R HN 0.798 nan 8.270 nan 0.000 0.459 16 K N 2.418 122.891 120.400 0.122 0.000 2.326 16 K HA -0.003 4.317 4.320 0.000 0.000 0.275 16 K C -0.307 176.337 176.600 0.073 0.000 1.018 16 K CA -0.239 56.112 56.287 0.108 0.000 0.962 16 K CB 0.849 33.407 32.500 0.097 0.000 0.953 16 K HN 0.445 nan 8.250 nan 0.000 0.475 17 E N 2.035 122.277 120.200 0.069 0.000 2.465 17 E HA 0.041 4.391 4.350 0.000 0.000 0.260 17 E C 0.473 177.092 176.600 0.031 0.000 0.980 17 E CA 1.733 58.161 56.400 0.047 0.000 0.927 17 E CB 0.242 29.971 29.700 0.048 0.000 0.934 17 E HN 0.728 nan 8.360 nan 0.000 0.459 18 G N 3.368 112.177 108.800 0.015 0.000 2.147 18 G HA2 -0.329 3.631 3.960 0.000 0.000 0.244 18 G HA3 -0.329 3.631 3.960 0.000 0.000 0.244 18 G C 0.031 174.932 174.900 0.002 0.000 1.005 18 G CA 0.490 45.592 45.100 0.004 0.000 0.713 18 G HN 0.631 nan 8.290 nan 0.000 0.515 19 Q N -0.415 119.388 119.800 0.005 0.000 2.342 19 Q HA 0.588 4.928 4.340 0.000 0.000 0.267 19 Q C -0.708 175.283 176.000 -0.015 0.000 1.038 19 Q CA -0.961 54.844 55.803 0.003 0.000 0.832 19 Q CB 0.820 29.572 28.738 0.023 0.000 1.323 19 Q HN 0.171 nan 8.270 nan 0.000 0.448 20 N N 1.561 120.246 118.700 -0.025 0.000 2.422 20 N HA 0.409 5.150 4.740 0.000 0.000 0.266 20 N C -1.566 173.913 175.510 -0.051 0.000 1.007 20 N CA -0.125 52.897 53.050 -0.046 0.000 0.941 20 N CB 1.769 40.227 38.487 -0.048 0.000 1.115 20 N HN 0.286 nan 8.380 nan 0.000 0.492 21 V N 1.477 121.347 119.914 -0.075 0.000 2.735 21 V HA 0.526 4.646 4.120 0.000 0.000 0.310 21 V C -0.154 175.853 176.094 -0.146 0.000 1.061 21 V CA -0.642 61.605 62.300 -0.088 0.000 0.913 21 V CB 2.234 34.012 31.823 -0.075 0.000 1.005 21 V HN 0.571 nan 8.190 nan 0.000 0.428 22 T N 5.640 120.110 114.554 -0.141 0.000 2.792 22 T HA 0.598 4.948 4.350 0.000 0.000 0.280 22 T C -0.522 174.067 174.700 -0.184 0.000 0.990 22 T CA -0.316 61.673 62.100 -0.185 0.000 0.960 22 T CB 0.820 69.604 68.868 -0.141 0.000 0.939 22 T HN 0.363 nan 8.240 nan 0.000 0.439 23 L N 3.022 124.079 121.223 -0.278 0.000 2.265 23 L HA 0.440 4.781 4.340 0.000 0.000 0.289 23 L C 0.681 177.528 176.870 -0.039 0.000 1.033 23 L CA -0.726 53.993 54.840 -0.202 0.000 0.814 23 L CB 1.187 43.017 42.059 -0.382 0.000 1.203 23 L HN 0.584 nan 8.230 nan 0.000 0.423 24 S N 1.442 117.166 115.700 0.039 0.000 2.593 24 S HA 0.308 4.778 4.470 0.000 0.000 0.269 24 S C -0.272 174.452 174.600 0.208 0.000 1.334 24 S CA -0.421 57.837 58.200 0.097 0.000 1.015 24 S CB 1.278 64.508 63.200 0.050 0.000 0.912 24 S HN 0.758 nan 8.310 nan 0.000 0.541 25 c N 2.688 121.395 118.600 0.178 0.000 2.968 25 c HA 0.418 4.988 4.570 0.000 0.000 0.389 25 c C -1.296 172.840 174.090 0.078 0.000 1.068 25 c CA -0.403 55.993 56.329 0.112 0.000 1.272 25 c CB -0.509 42.041 42.510 0.066 0.000 1.711 25 c HN 0.963 nan 8.230 nan 0.000 0.501 26 E N 3.362 123.584 120.200 0.036 0.000 2.343 26 E HA 0.679 5.029 4.350 0.000 0.000 0.270 26 E C -1.370 175.233 176.600 0.005 0.000 0.895 26 E CA -0.542 55.876 56.400 0.030 0.000 0.767 26 E CB 2.395 32.112 29.700 0.029 0.000 1.248 26 E HN 0.690 nan 8.360 nan 0.000 0.440 27 Q N 0.186 119.984 119.800 -0.003 0.000 2.345 27 Q HA 0.367 4.707 4.340 0.000 0.000 0.275 27 Q C -1.065 174.909 176.000 -0.043 0.000 1.063 27 Q CA -1.037 54.751 55.803 -0.025 0.000 0.819 27 Q CB 0.806 29.517 28.738 -0.045 0.000 1.356 27 Q HN 0.451 nan 8.270 nan 0.000 0.418 28 N N 2.262 120.932 118.700 -0.050 0.000 2.538 28 N HA 0.224 4.964 4.740 0.000 0.000 0.291 28 N C -0.537 174.917 175.510 -0.094 0.000 1.323 28 N CA -0.304 52.715 53.050 -0.052 0.000 0.934 28 N CB 0.248 38.718 38.487 -0.027 0.000 1.255 28 N HN 0.734 nan 8.380 nan 0.000 0.509 29 L N -1.104 120.010 121.223 -0.182 0.000 2.693 29 L HA 0.279 4.619 4.340 0.000 0.000 0.235 29 L C 0.324 177.090 176.870 -0.174 0.000 1.127 29 L CA -0.331 54.334 54.840 -0.292 0.000 0.914 29 L CB -0.312 41.301 42.059 -0.742 0.000 1.193 29 L HN 0.249 nan 8.230 nan 0.000 0.502 30 N N 0.925 119.574 118.700 -0.085 0.000 2.721 30 N HA -0.248 4.492 4.740 0.000 0.000 0.249 30 N C 0.093 175.667 175.510 0.107 0.000 1.072 30 N CA 0.565 53.619 53.050 0.006 0.000 0.710 30 N CB -1.419 37.077 38.487 0.015 0.000 0.993 30 N HN 0.524 nan 8.380 nan 0.000 0.547 31 H N -1.149 117.917 119.070 -0.006 0.000 2.603 31 H HA 0.116 4.672 4.556 0.000 0.000 0.370 31 H C 0.359 175.665 175.328 -0.035 0.000 1.225 31 H CA -0.242 55.802 56.048 -0.007 0.000 1.410 31 H CB 0.806 30.577 29.762 0.015 0.000 1.495 31 H HN 0.286 nan 8.280 nan 0.000 0.602 32 D N 0.103 120.544 120.400 0.068 0.000 2.431 32 D HA 0.148 4.788 4.640 0.000 0.000 0.227 32 D C 0.426 176.654 176.300 -0.119 0.000 1.030 32 D CA 0.147 54.126 54.000 -0.036 0.000 0.897 32 D CB 0.549 41.320 40.800 -0.048 0.000 1.058 32 D HN 0.532 nan 8.370 nan 0.000 0.500 36 W N 1.439 122.883 121.300 0.239 0.000 2.781 36 W HA 0.708 5.368 4.660 0.000 0.000 0.333 36 W C -1.546 174.922 176.519 -0.084 0.000 1.047 36 W CA -0.478 56.920 57.345 0.089 0.000 1.236 36 W CB 1.527 30.970 29.460 -0.029 0.000 1.394 36 W HN 0.390 nan 8.180 nan 0.000 0.466 37 Y N 1.793 122.362 120.300 0.449 0.000 2.587 37 Y HA 0.665 5.215 4.550 0.000 0.000 0.337 37 Y C 0.044 176.052 175.900 0.179 0.000 1.065 37 Y CA -1.395 56.861 58.100 0.260 0.000 1.126 37 Y CB 2.192 40.766 38.460 0.189 0.000 1.279 37 Y HN 0.201 nan 8.280 nan 0.000 0.489 38 R N 1.503 122.130 120.500 0.210 0.000 2.628 38 R HA 0.290 4.630 4.340 0.000 0.000 0.288 38 R C -1.444 174.861 176.300 0.008 0.000 0.980 38 R CA -0.755 55.282 56.100 -0.105 0.000 0.891 38 R CB 1.698 31.863 30.300 -0.224 0.000 1.188 38 R HN 0.729 nan 8.270 nan 0.000 0.450 39 Q N 3.201 123.000 119.800 -0.001 0.000 2.340 39 Q HA 0.173 4.514 4.340 0.000 0.000 0.259 39 Q C -1.331 174.661 176.000 -0.013 0.000 0.964 39 Q CA -0.380 55.441 55.803 0.030 0.000 0.900 39 Q CB 1.285 30.059 28.738 0.060 0.000 1.228 39 Q HN 0.526 nan 8.270 nan 0.000 0.449 40 D N 5.577 125.972 120.400 -0.008 0.000 2.308 40 D HA 0.192 4.832 4.640 0.000 0.000 0.242 40 D C -1.778 174.515 176.300 -0.011 0.000 1.059 40 D CA -1.681 52.316 54.000 -0.005 0.000 0.830 40 D CB 2.037 42.845 40.800 0.012 0.000 1.161 40 D HN 0.296 nan 8.370 nan 0.000 0.494 41 P HA -0.231 nan 4.420 nan 0.000 0.223 41 P C 1.128 178.418 177.300 -0.017 0.000 1.153 41 P CA 1.413 64.503 63.100 -0.017 0.000 0.853 41 P CB 0.455 32.152 31.700 -0.004 0.000 0.777 42 G N -1.440 107.355 108.800 -0.008 0.000 2.599 42 G HA2 -0.097 3.863 3.960 0.000 0.000 0.210 42 G HA3 -0.097 3.863 3.960 0.000 0.000 0.210 42 G C 1.028 175.921 174.900 -0.011 0.000 1.177 42 G CA 0.147 45.243 45.100 -0.007 0.000 0.835 42 G HN 0.239 nan 8.290 nan 0.000 0.575 43 Q N 0.608 120.406 119.800 -0.004 0.000 2.280 43 Q HA 0.411 4.751 4.340 0.000 0.000 0.202 43 Q C 1.422 177.415 176.000 -0.013 0.000 0.903 43 Q CA 0.373 56.175 55.803 -0.003 0.000 0.948 43 Q CB 0.419 29.165 28.738 0.014 0.000 1.058 43 Q HN 0.557 nan 8.270 nan 0.000 0.493 44 G N 0.966 109.749 108.800 -0.028 0.000 2.583 44 G HA2 -0.344 3.616 3.960 0.000 0.000 0.292 44 G HA3 -0.344 3.616 3.960 0.000 0.000 0.292 44 G C -0.376 174.506 174.900 -0.031 0.000 1.203 44 G CA -0.210 44.859 45.100 -0.052 0.000 0.987 44 G HN 0.288 nan 8.290 nan 0.000 0.554 45 L N 1.468 122.659 121.223 -0.054 0.000 2.367 45 L HA 0.541 4.881 4.340 0.000 0.000 0.275 45 L C 0.946 177.884 176.870 0.114 0.000 1.129 45 L CA -0.112 54.721 54.840 -0.013 0.000 0.839 45 L CB 0.744 42.674 42.059 -0.216 0.000 1.133 45 L HN 0.487 nan 8.230 nan 0.000 0.453 46 R N 3.189 123.838 120.500 0.248 0.000 2.574 46 R HA 0.386 4.726 4.340 0.000 0.000 0.288 46 R C -1.200 175.288 176.300 0.314 0.000 1.004 46 R CA -1.197 55.058 56.100 0.259 0.000 0.895 46 R CB 2.466 32.843 30.300 0.129 0.000 1.191 46 R HN 0.329 nan 8.270 nan 0.000 0.444 47 L N 3.814 125.159 121.223 0.204 0.000 2.455 47 L HA 0.106 4.446 4.340 0.000 0.000 0.272 47 L C 0.670 177.528 176.870 -0.020 0.000 1.174 47 L CA 0.805 55.602 54.840 -0.072 0.000 0.869 47 L CB 0.333 42.346 42.059 -0.077 0.000 1.130 47 L HN 0.709 nan 8.230 nan 0.000 0.474 48 I N 3.938 124.493 120.570 -0.025 0.000 2.726 48 I HA 0.070 4.240 4.170 0.000 0.000 0.243 48 I C -0.377 175.652 176.117 -0.148 0.000 1.082 48 I CA 0.069 61.330 61.300 -0.065 0.000 1.447 48 I CB 0.100 38.038 38.000 -0.103 0.000 1.250 48 I HN 0.413 nan 8.210 nan 0.000 0.453 49 Y N -0.943 119.448 120.300 0.153 0.000 2.553 49 Y HA 0.499 5.050 4.550 0.000 0.000 0.347 49 Y C -1.019 175.154 175.900 0.455 0.000 1.019 49 Y CA -1.057 57.209 58.100 0.278 0.000 1.032 49 Y CB 1.941 40.526 38.460 0.208 0.000 1.284 49 Y HN -0.029 nan 8.280 nan 0.000 0.466 50 Y N 0.922 121.513 120.300 0.485 0.000 2.534 50 Y HA 0.691 5.242 4.550 0.000 0.000 0.345 50 Y C -1.371 174.567 175.900 0.064 0.000 1.031 50 Y CA -1.213 56.987 58.100 0.167 0.000 1.022 50 Y CB 2.232 40.718 38.460 0.042 0.000 1.292 50 Y HN 0.442 nan 8.280 nan 0.000 0.459 51 S N 4.494 119.618 115.700 -0.960 0.000 2.677 51 S HA 0.276 4.746 4.470 0.000 0.000 0.283 51 S C -0.243 173.724 174.600 -1.056 0.000 1.159 51 S CA -0.424 57.218 58.200 -0.930 0.000 1.001 51 S CB 1.135 63.746 63.200 -0.982 0.000 1.032 51 S HN 0.857 nan 8.310 nan 0.000 0.487 52 Q N 4.135 123.436 119.800 -0.832 0.000 2.339 52 Q HA 0.309 4.649 4.340 0.000 0.000 0.205 52 Q C 0.899 176.719 176.000 -0.299 0.000 0.925 52 Q CA 0.207 55.696 55.803 -0.524 0.000 0.898 52 Q CB 0.173 28.700 28.738 -0.352 0.000 1.013 52 Q HN 0.687 nan 8.270 nan 0.000 0.504 53 I N -2.348 118.062 120.570 -0.266 0.000 3.149 53 I HA 0.317 4.487 4.170 0.000 0.000 0.310 53 I C -0.792 175.239 176.117 -0.144 0.000 1.343 53 I CA -1.418 59.779 61.300 -0.170 0.000 0.955 53 I CB 1.452 39.381 38.000 -0.118 0.000 1.309 53 I HN -0.192 nan 8.210 nan 0.000 0.478 54 V N 4.805 124.664 119.914 -0.092 0.000 2.752 54 V HA 0.022 4.142 4.120 0.000 0.000 0.306 54 V C 1.441 177.516 176.094 -0.031 0.000 1.099 54 V CA 1.257 63.530 62.300 -0.046 0.000 1.240 54 V CB -0.554 31.253 31.823 -0.027 0.000 0.887 54 V HN 0.994 nan 8.190 nan 0.000 0.499 55 N N 1.328 120.056 118.700 0.047 0.000 2.909 55 N HA -0.171 4.569 4.740 0.000 0.000 0.242 55 N C -0.244 175.156 175.510 -0.183 0.000 0.975 55 N CA 1.534 54.614 53.050 0.050 0.000 0.921 55 N CB -0.572 37.904 38.487 -0.019 0.000 1.112 55 N HN 0.992 nan 8.380 nan 0.000 0.581 56 D N -0.376 119.927 120.400 -0.162 0.000 2.498 56 D HA 0.619 5.259 4.640 0.000 0.000 0.247 56 D C -1.052 175.162 176.300 -0.143 0.000 1.070 56 D CA -0.374 53.398 54.000 -0.380 0.000 0.842 56 D CB 0.612 41.262 40.800 -0.249 0.000 1.361 56 D HN 0.080 nan 8.370 nan 0.000 0.484 57 F N 0.872 120.802 119.950 -0.033 0.000 2.630 57 F HA 0.406 4.933 4.527 0.000 0.000 0.325 57 F C -0.772 175.129 175.800 0.169 0.000 1.184 57 F CA -1.079 56.957 58.000 0.060 0.000 1.011 57 F CB 1.161 40.255 39.000 0.156 0.000 1.268 57 F HN -0.018 nan 8.300 nan 0.000 0.480 58 Q N 3.171 123.174 119.800 0.338 0.000 2.314 58 Q HA 0.359 4.699 4.340 0.000 0.000 0.259 58 Q C -0.333 175.878 176.000 0.351 0.000 0.951 58 Q CA -0.616 55.369 55.803 0.303 0.000 0.909 58 Q CB 2.403 31.300 28.738 0.264 0.000 1.236 58 Q HN 0.726 nan 8.270 nan 0.000 0.444 59 K N 0.666 121.201 120.400 0.224 0.000 2.336 59 K HA 0.332 4.652 4.320 0.000 0.000 0.262 59 K C 0.614 177.178 176.600 -0.060 0.000 0.992 59 K CA 0.122 56.353 56.287 -0.093 0.000 0.927 59 K CB 0.415 32.866 32.500 -0.082 0.000 0.956 59 K HN 0.685 nan 8.250 nan 0.000 0.495 60 G N 0.207 108.901 108.800 -0.177 0.000 2.705 60 G HA2 0.068 4.028 3.960 0.000 0.000 0.299 60 G HA3 0.068 4.028 3.960 0.000 0.000 0.299 60 G C -0.155 174.717 174.900 -0.047 0.000 1.315 60 G CA -0.533 44.532 45.100 -0.059 0.000 1.045 60 G HN 0.522 nan 8.290 nan 0.000 0.517 61 D N -0.575 119.824 120.400 -0.002 0.000 2.310 61 D HA -0.093 4.547 4.640 0.000 0.000 0.212 61 D C 1.788 178.101 176.300 0.022 0.000 0.965 61 D CA 0.905 54.913 54.000 0.014 0.000 0.879 61 D CB 0.072 40.889 40.800 0.029 0.000 0.921 61 D HN 0.445 nan 8.370 nan 0.000 0.510 62 I N -3.676 116.910 120.570 0.028 0.000 3.707 62 I HA 0.465 4.635 4.170 0.000 0.000 0.330 62 I C 1.104 177.303 176.117 0.137 0.000 1.572 62 I CA -0.427 60.924 61.300 0.086 0.000 1.104 62 I CB 0.516 38.591 38.000 0.125 0.000 1.240 62 I HN -0.262 nan 8.210 nan 0.000 0.475 63 A N 0.563 123.381 122.820 -0.003 0.000 2.255 63 A HA 0.024 4.344 4.320 0.000 0.000 0.206 63 A C 0.949 178.612 177.584 0.132 0.000 1.193 63 A CA 0.460 52.456 52.037 -0.068 0.000 0.794 63 A CB -0.384 18.263 19.000 -0.588 0.000 0.794 63 A HN 0.465 nan 8.150 nan 0.000 0.481 64 E N 0.035 120.294 120.200 0.098 0.000 2.265 64 E HA 0.359 4.709 4.350 0.000 0.000 0.272 64 E C 1.166 177.690 176.600 -0.128 0.000 1.067 64 E CA 0.797 57.208 56.400 0.019 0.000 0.900 64 E CB 0.320 30.023 29.700 0.004 0.000 1.017 64 E HN 0.658 nan 8.360 nan 0.000 0.431 65 G N 3.895 112.611 108.800 -0.140 0.000 2.194 65 G HA2 -0.270 3.690 3.960 0.000 0.000 0.236 65 G HA3 -0.270 3.690 3.960 0.000 0.000 0.236 65 G C -0.192 174.487 174.900 -0.368 0.000 0.987 65 G CA 0.200 45.112 45.100 -0.313 0.000 0.635 65 G HN 0.474 nan 8.290 nan 0.000 0.520 66 Y N 0.657 120.995 120.300 0.064 0.000 2.528 66 Y HA 0.754 5.304 4.550 0.000 0.000 0.335 66 Y C 0.541 176.506 175.900 0.108 0.000 1.093 66 Y CA -0.326 57.805 58.100 0.051 0.000 1.134 66 Y CB 2.264 40.775 38.460 0.086 0.000 1.253 66 Y HN 0.381 nan 8.280 nan 0.000 0.478 67 S N 1.354 117.079 115.700 0.042 0.000 2.546 67 S HA 0.872 5.342 4.470 0.000 0.000 0.274 67 S C -1.393 172.876 174.600 -0.551 0.000 1.121 67 S CA -0.497 57.557 58.200 -0.244 0.000 0.887 67 S CB 1.172 64.275 63.200 -0.162 0.000 1.094 67 S HN 0.937 nan 8.310 nan 0.000 0.474 68 V N 0.450 119.835 119.914 -0.882 0.000 3.160 68 V HA 1.033 5.153 4.120 0.000 0.000 0.310 68 V C -0.488 175.034 176.094 -0.954 0.000 1.181 68 V CA -0.357 61.391 62.300 -0.920 0.000 1.047 68 V CB 1.236 32.367 31.823 -1.154 0.000 1.068 68 V HN 1.429 nan 8.190 nan 0.000 0.441 69 S N 0.894 116.219 115.700 -0.625 0.000 2.607 69 S HA 0.872 5.342 4.470 0.000 0.000 0.273 69 S C -0.651 173.929 174.600 -0.033 0.000 1.148 69 S CA -0.791 57.150 58.200 -0.432 0.000 0.833 69 S CB 2.428 65.520 63.200 -0.180 0.000 1.130 69 S HN 1.302 nan 8.310 nan 0.000 0.470 70 R N 0.395 120.983 120.500 0.147 0.000 2.583 70 R HA 0.341 4.681 4.340 0.000 0.000 0.282 70 R C 0.577 176.949 176.300 0.121 0.000 1.288 70 R CA -0.152 56.055 56.100 0.178 0.000 1.415 70 R CB -0.427 29.975 30.300 0.170 0.000 1.331 70 R HN 0.734 nan 8.270 nan 0.000 0.719 71 E N 0.786 121.041 120.200 0.092 0.000 2.097 71 E HA -0.161 4.189 4.350 0.000 0.000 0.196 71 E C -0.216 176.407 176.600 0.038 0.000 1.000 71 E CA 1.440 57.876 56.400 0.060 0.000 0.804 71 E CB 0.192 29.917 29.700 0.042 0.000 0.740 71 E HN 0.415 nan 8.360 nan 0.000 0.454 72 K N -0.293 120.128 120.400 0.036 0.000 2.352 72 K HA 0.281 4.601 4.320 0.000 0.000 0.240 72 K C 0.800 177.405 176.600 0.008 0.000 1.017 72 K CA -0.546 55.752 56.287 0.018 0.000 0.851 72 K CB 1.745 34.256 32.500 0.018 0.000 1.261 72 K HN -0.226 nan 8.250 nan 0.000 0.451 73 K N 1.057 121.454 120.400 -0.006 0.000 2.148 73 K HA -0.145 4.175 4.320 0.000 0.000 0.204 73 K C 0.856 177.448 176.600 -0.013 0.000 1.050 73 K CA 1.690 57.965 56.287 -0.021 0.000 0.942 73 K CB 0.269 32.758 32.500 -0.018 0.000 0.724 73 K HN 0.437 nan 8.250 nan 0.000 0.446 74 E N 0.224 120.426 120.200 0.002 0.000 2.208 74 E HA -0.021 4.329 4.350 0.000 0.000 0.193 74 E C 0.422 177.041 176.600 0.032 0.000 0.988 74 E CA 0.365 56.770 56.400 0.008 0.000 0.828 74 E CB 0.291 29.995 29.700 0.007 0.000 0.763 74 E HN 0.045 nan 8.360 nan 0.000 0.478 75 S N -0.587 115.146 115.700 0.055 0.000 2.503 75 S HA 0.542 5.012 4.470 0.000 0.000 0.301 75 S C -1.484 173.240 174.600 0.207 0.000 1.087 75 S CA -0.731 57.532 58.200 0.105 0.000 1.042 75 S CB 0.544 63.791 63.200 0.078 0.000 1.043 75 S HN 0.100 nan 8.310 nan 0.000 0.489 76 F N 6.491 126.464 119.950 0.038 0.000 2.794 76 F HA 0.456 4.983 4.527 0.000 0.000 0.353 76 F C -2.614 173.323 175.800 0.228 0.000 1.371 76 F CA -2.319 55.726 58.000 0.074 0.000 1.173 76 F CB 1.372 40.403 39.000 0.052 0.000 1.693 76 F HN 0.332 nan 8.300 nan 0.000 0.606 77 P HA 0.159 nan 4.420 nan 0.000 0.271 77 P C -0.778 176.303 177.300 -0.366 0.000 1.220 77 P CA -0.154 62.909 63.100 -0.063 0.000 0.768 77 P CB 2.011 33.668 31.700 -0.071 0.000 0.848 78 L N 4.081 124.970 121.223 -0.558 0.000 2.282 78 L HA 0.490 4.830 4.340 0.000 0.000 0.288 78 L C -0.408 176.090 176.870 -0.620 0.000 1.033 78 L CA 0.240 54.522 54.840 -0.931 0.000 0.807 78 L CB 1.396 42.290 42.059 -1.942 0.000 1.209 78 L HN 0.236 nan 8.230 nan 0.000 0.423 79 T N 4.714 119.006 114.554 -0.437 0.000 2.779 79 T HA 0.497 4.847 4.350 0.000 0.000 0.280 79 T C -0.623 173.981 174.700 -0.159 0.000 0.987 79 T CA -0.365 61.570 62.100 -0.276 0.000 0.966 79 T CB 1.341 70.086 68.868 -0.206 0.000 0.933 79 T HN 0.361 nan 8.240 nan 0.000 0.442 80 V N 4.900 124.722 119.914 -0.153 0.000 2.318 80 V HA 0.353 4.473 4.120 0.000 0.000 0.271 80 V C 1.037 177.068 176.094 -0.104 0.000 1.030 80 V CA -0.868 61.392 62.300 -0.068 0.000 0.844 80 V CB 0.572 32.331 31.823 -0.107 0.000 1.015 80 V HN 1.077 nan 8.190 nan 0.000 0.460 81 T N 1.346 115.827 114.554 -0.122 0.000 2.882 81 T HA 0.183 4.533 4.350 0.000 0.000 0.287 81 T C 1.487 176.129 174.700 -0.097 0.000 1.014 81 T CA 0.082 62.121 62.100 -0.101 0.000 1.049 81 T CB 1.369 70.181 68.868 -0.092 0.000 1.001 81 T HN 0.690 nan 8.240 nan 0.000 0.525 82 S N 1.473 117.134 115.700 -0.064 0.000 2.420 82 S HA -0.161 4.309 4.470 0.000 0.000 0.237 82 S C 2.397 176.962 174.600 -0.058 0.000 1.023 82 S CA 0.788 58.960 58.200 -0.047 0.000 0.991 82 S CB -1.226 61.956 63.200 -0.029 0.000 0.792 82 S HN 1.055 nan 8.310 nan 0.000 0.488 83 A N 1.508 124.284 122.820 -0.073 0.000 1.908 83 A HA -0.107 4.213 4.320 0.000 0.000 0.218 83 A C 1.468 178.987 177.584 -0.109 0.000 1.181 83 A CA 1.554 53.544 52.037 -0.078 0.000 0.627 83 A CB -0.913 18.040 19.000 -0.079 0.000 0.818 83 A HN 0.582 nan 8.150 nan 0.000 0.445 84 Q N 0.377 120.072 119.800 -0.176 0.000 2.304 84 Q HA 0.099 4.439 4.340 0.000 0.000 0.301 84 Q C -0.326 175.610 176.000 -0.106 0.000 1.063 84 Q CA 1.250 56.913 55.803 -0.234 0.000 0.947 84 Q CB 0.261 28.780 28.738 -0.365 0.000 1.201 84 Q HN 0.427 nan 8.270 nan 0.000 0.389 85 K N 2.867 123.224 120.400 -0.071 0.000 2.792 85 K HA 0.302 4.622 4.320 0.000 0.000 0.207 85 K C -0.596 176.015 176.600 0.019 0.000 1.103 85 K CA -0.261 56.017 56.287 -0.016 0.000 1.048 85 K CB 0.494 32.986 32.500 -0.013 0.000 0.777 85 K HN 0.554 nan 8.250 nan 0.000 0.468 86 N N 2.340 121.066 118.700 0.044 0.000 2.514 86 N HA 0.072 4.812 4.740 0.000 0.000 0.277 86 N C -1.602 173.961 175.510 0.089 0.000 1.126 86 N CA -1.186 51.914 53.050 0.083 0.000 0.978 86 N CB 1.213 39.787 38.487 0.144 0.000 1.106 86 N HN -0.003 nan 8.380 nan 0.000 0.461 87 P HA -0.082 nan 4.420 nan 0.000 0.215 87 P C -0.117 177.240 177.300 0.095 0.000 1.157 87 P CA 1.388 64.537 63.100 0.080 0.000 0.868 87 P CB 0.408 32.150 31.700 0.070 0.000 0.788 88 T N -1.409 113.208 114.554 0.104 0.000 3.610 88 T HA 0.527 4.877 4.350 0.000 0.000 0.419 88 T C -1.433 173.331 174.700 0.107 0.000 1.582 88 T CA -0.141 62.030 62.100 0.118 0.000 1.146 88 T CB 1.000 69.930 68.868 0.103 0.000 1.460 88 T HN 0.285 nan 8.240 nan 0.000 0.465 89 A N 2.302 125.196 122.820 0.124 0.000 2.564 89 A HA 0.945 5.265 4.320 0.000 0.000 0.288 89 A C -2.064 175.531 177.584 0.017 0.000 1.164 89 A CA -0.790 51.253 52.037 0.009 0.000 0.712 89 A CB 1.394 20.285 19.000 -0.182 0.000 1.303 89 A HN 0.795 nan 8.150 nan 0.000 0.418 90 F N 0.790 120.589 119.950 -0.251 0.000 2.426 90 F HA 0.713 5.240 4.527 0.000 0.000 0.348 90 F C -1.479 174.147 175.800 -0.290 0.000 1.124 90 F CA -0.431 57.469 58.000 -0.166 0.000 1.008 90 F CB 0.939 39.867 39.000 -0.119 0.000 1.139 90 F HN 0.469 nan 8.300 nan 0.000 0.452 91 Y N 6.547 126.584 120.300 -0.440 0.000 2.377 91 Y HA 0.555 5.106 4.550 0.000 0.000 0.339 91 Y C -0.695 175.094 175.900 -0.184 0.000 1.011 91 Y CA -0.927 57.087 58.100 -0.143 0.000 1.093 91 Y CB 1.623 40.039 38.460 -0.074 0.000 1.201 91 Y HN 0.443 nan 8.280 nan 0.000 0.455 92 L N 4.146 125.536 121.223 0.278 0.000 2.381 92 L HA 0.500 4.840 4.340 0.000 0.000 0.274 92 L C -1.141 175.768 176.870 0.066 0.000 0.988 92 L CA -0.560 54.368 54.840 0.147 0.000 0.824 92 L CB 1.308 43.498 42.059 0.218 0.000 1.263 92 L HN 0.830 nan 8.230 nan 0.000 0.410 93 c N 4.782 123.156 118.600 -0.376 0.000 2.370 93 c HA 0.936 5.506 4.570 0.000 0.000 0.354 93 c C 0.350 174.288 174.090 -0.254 0.000 1.218 93 c CA -0.004 55.855 56.329 -0.784 0.000 2.154 93 c CB 0.895 42.679 42.510 -1.211 0.000 2.391 93 c HN 0.984 nan 8.230 nan 0.000 0.540 94 A N 3.124 125.858 122.820 -0.143 0.000 2.609 94 A HA 0.910 5.230 4.320 0.000 0.000 0.291 94 A C -0.700 176.972 177.584 0.146 0.000 1.096 94 A CA -0.036 51.963 52.037 -0.063 0.000 0.684 94 A CB 1.486 20.390 19.000 -0.160 0.000 1.282 94 A HN 1.706 nan 8.150 nan 0.000 0.412 95 S N -0.242 115.544 115.700 0.143 0.000 2.556 95 S HA 0.926 5.396 4.470 0.000 0.000 0.271 95 S C -0.546 174.263 174.600 0.347 0.000 1.135 95 S CA 0.177 58.577 58.200 0.333 0.000 0.858 95 S CB 1.505 64.903 63.200 0.330 0.000 1.114 95 S HN 2.396 nan 8.310 nan 0.000 0.468 96 S N 0.505 116.316 115.700 0.185 0.000 2.588 96 S HA 0.571 5.041 4.470 0.000 0.000 0.269 96 S C 0.322 174.659 174.600 -0.438 0.000 1.157 96 S CA -0.879 57.172 58.200 -0.248 0.000 0.824 96 S CB 0.147 63.363 63.200 0.026 0.000 1.126 96 S HN 0.522 nan 8.310 nan 0.000 0.464 97 I N 1.708 121.971 120.570 -0.512 0.000 2.248 97 I HA 0.245 4.415 4.170 0.000 0.000 0.248 97 I C 1.603 177.661 176.117 -0.100 0.000 1.107 97 I CA 2.385 63.521 61.300 -0.272 0.000 1.373 97 I CB -1.041 36.861 38.000 -0.163 0.000 1.055 97 I HN 1.201 nan 8.210 nan 0.000 0.418 98 G N -1.673 107.104 108.800 -0.038 0.000 2.347 98 G HA2 0.269 4.229 3.960 0.000 0.000 0.321 98 G HA3 0.269 4.229 3.960 0.000 0.000 0.321 98 G C -0.991 173.957 174.900 0.079 0.000 1.412 98 G CA -0.568 44.555 45.100 0.038 0.000 0.990 98 G HN 0.220 nan 8.290 nan 0.000 0.637 102 E N 1.291 121.458 120.200 -0.055 0.000 2.677 102 E HA 0.165 4.515 4.350 0.000 0.000 0.330 102 E C -1.489 175.051 176.600 -0.100 0.000 0.933 102 E CA -0.048 56.317 56.400 -0.058 0.000 0.797 102 E CB 1.957 31.634 29.700 -0.039 0.000 1.326 102 E HN 0.195 nan 8.360 nan 0.000 0.404 103 Q N 1.710 121.409 119.800 -0.168 0.000 2.261 103 Q HA 0.307 4.648 4.340 0.000 0.000 0.252 103 Q C -0.773 174.962 176.000 -0.442 0.000 0.915 103 Q CA -0.467 55.117 55.803 -0.364 0.000 0.915 103 Q CB 1.462 29.799 28.738 -0.669 0.000 1.204 103 Q HN 0.385 nan 8.270 nan 0.000 0.421 104 Y N 2.815 122.843 120.300 -0.454 0.000 2.341 104 Y HA 0.424 4.974 4.550 0.000 0.000 0.337 104 Y C -1.524 174.100 175.900 -0.461 0.000 1.014 104 Y CA -1.599 56.316 58.100 -0.307 0.000 1.111 104 Y CB 0.623 39.077 38.460 -0.010 0.000 1.194 104 Y HN 0.452 nan 8.280 nan 0.000 0.462 105 F N 3.469 123.143 119.950 -0.460 0.000 2.458 105 F HA 0.673 5.200 4.527 0.000 0.000 0.330 105 F C 0.991 176.451 175.800 -0.567 0.000 1.082 105 F CA -0.605 57.147 58.000 -0.413 0.000 0.995 105 F CB 1.181 40.050 39.000 -0.219 0.000 1.170 105 F HN 0.662 nan 8.300 nan 0.000 0.478 106 G N 1.033 109.722 108.800 -0.184 0.000 2.621 106 G HA2 0.366 4.326 3.960 0.000 0.000 0.271 106 G HA3 0.366 4.326 3.960 0.000 0.000 0.271 106 G C -2.094 172.749 174.900 -0.094 0.000 1.236 106 G CA -1.145 43.839 45.100 -0.193 0.000 0.958 106 G HN 0.464 nan 8.290 nan 0.000 0.512 107 P HA 0.181 nan 4.420 nan 0.000 0.236 107 P C 0.848 178.141 177.300 -0.011 0.000 1.177 107 P CA 1.070 64.151 63.100 -0.031 0.000 0.773 107 P CB 0.175 31.852 31.700 -0.039 0.000 0.878 108 G N -1.286 107.453 108.800 -0.102 0.000 2.733 108 G HA2 -0.040 3.920 3.960 0.000 0.000 0.686 108 G HA3 -0.040 3.920 3.960 0.000 0.000 0.686 108 G C -0.800 173.819 174.900 -0.469 0.000 1.373 108 G CA -0.677 44.211 45.100 -0.354 0.000 0.838 108 G HN 0.133 nan 8.290 nan 0.000 0.588 109 T N 0.981 115.092 114.554 -0.738 0.000 2.952 109 T HA 0.589 4.939 4.350 0.000 0.000 0.305 109 T C -0.018 174.398 174.700 -0.474 0.000 1.064 109 T CA -0.712 61.097 62.100 -0.485 0.000 1.008 109 T CB 1.794 70.522 68.868 -0.233 0.000 1.078 109 T HN 0.775 nan 8.240 nan 0.000 0.459 110 R N 2.992 123.299 120.500 -0.320 0.000 2.255 110 R HA 0.516 4.856 4.340 0.000 0.000 0.326 110 R C -1.256 175.020 176.300 -0.040 0.000 0.986 110 R CA -0.772 55.289 56.100 -0.065 0.000 0.847 110 R CB 0.542 30.863 30.300 0.035 0.000 1.111 110 R HN 0.431 nan 8.270 nan 0.000 0.452 111 L N 4.574 125.858 121.223 0.102 0.000 2.264 111 L HA 0.333 4.673 4.340 0.000 0.000 0.287 111 L C -0.876 176.063 176.870 0.115 0.000 1.039 111 L CA 0.160 55.057 54.840 0.095 0.000 0.829 111 L CB 1.680 43.830 42.059 0.151 0.000 1.211 111 L HN 0.560 nan 8.230 nan 0.000 0.427 112 T N 4.509 119.108 114.554 0.074 0.000 2.771 112 T HA 0.468 4.818 4.350 0.000 0.000 0.291 112 T C -0.228 174.509 174.700 0.062 0.000 0.954 112 T CA -0.341 61.800 62.100 0.069 0.000 1.045 112 T CB 1.141 70.029 68.868 0.033 0.000 0.917 112 T HN 0.311 nan 8.240 nan 0.000 0.484 113 V N 5.975 125.939 119.914 0.083 0.000 2.394 113 V HA 0.683 4.803 4.120 0.000 0.000 0.282 113 V C -0.393 175.764 176.094 0.105 0.000 1.031 113 V CA -0.763 61.595 62.300 0.096 0.000 0.881 113 V CB 0.497 32.376 31.823 0.093 0.000 0.982 113 V HN 0.766 nan 8.190 nan 0.000 0.451 114 L N 2.617 123.919 121.223 0.132 0.000 2.556 114 L HA 0.750 5.090 4.340 0.000 0.000 0.257 114 L C -0.169 176.801 176.870 0.167 0.000 0.955 114 L CA -0.429 54.507 54.840 0.160 0.000 0.850 114 L CB 1.907 44.088 42.059 0.203 0.000 1.398 114 L HN 0.320 nan 8.230 nan 0.000 0.412 115 E N 0.097 120.385 120.200 0.147 0.000 2.372 115 E HA 0.068 4.418 4.350 0.000 0.000 0.201 115 E C 0.058 176.737 176.600 0.132 0.000 0.938 115 E CA 0.865 57.339 56.400 0.123 0.000 0.944 115 E CB -0.365 29.386 29.700 0.086 0.000 0.937 115 E HN 0.900 nan 8.360 nan 0.000 0.495 116 D N 1.812 122.302 120.400 0.151 0.000 2.941 116 D HA -0.023 4.617 4.640 0.000 0.000 0.236 116 D C 0.667 177.088 176.300 0.202 0.000 1.147 116 D CA 0.033 54.119 54.000 0.143 0.000 0.975 116 D CB -0.322 40.551 40.800 0.121 0.000 1.162 116 D HN 0.065 nan 8.370 nan 0.000 0.444 117 L N -0.207 121.141 121.223 0.209 0.000 2.556 117 L HA -0.189 4.151 4.340 0.000 0.000 0.230 117 L C 2.060 179.110 176.870 0.300 0.000 1.163 117 L CA 0.935 55.946 54.840 0.284 0.000 0.819 117 L CB -0.307 41.921 42.059 0.281 0.000 0.939 117 L HN 0.282 nan 8.230 nan 0.000 0.452 118 K N -0.426 120.075 120.400 0.168 0.000 2.432 118 K HA -0.047 4.273 4.320 0.000 0.000 0.196 118 K C 1.326 178.025 176.600 0.165 0.000 1.038 118 K CA 0.348 56.702 56.287 0.112 0.000 0.986 118 K CB 0.054 32.570 32.500 0.026 0.000 0.782 118 K HN 0.351 nan 8.250 nan 0.000 0.485 119 N N 0.562 119.390 118.700 0.214 0.000 2.392 119 N HA -0.015 4.725 4.740 0.000 0.000 0.177 119 N C -0.038 175.741 175.510 0.448 0.000 1.066 119 N CA 0.192 53.390 53.050 0.246 0.000 0.895 119 N CB 0.481 38.941 38.487 -0.044 0.000 0.988 119 N HN -0.137 nan 8.380 nan 0.000 0.457 120 V N 2.361 122.515 119.914 0.400 0.000 2.540 120 V HA -0.008 4.112 4.120 0.000 0.000 0.297 120 V C -0.352 175.768 176.094 0.043 0.000 1.024 120 V CA 0.661 63.199 62.300 0.397 0.000 1.105 120 V CB -0.596 31.395 31.823 0.280 0.000 0.938 120 V HN -0.020 nan 8.190 nan 0.000 0.482 121 F N 6.255 126.402 119.950 0.328 0.000 2.574 121 F HA 0.527 5.054 4.527 0.000 0.000 0.313 121 F C -2.201 173.439 175.800 -0.266 0.000 1.130 121 F CA -2.032 56.020 58.000 0.088 0.000 0.936 121 F CB 2.820 41.888 39.000 0.114 0.000 1.219 121 F HN 0.313 nan 8.300 nan 0.000 0.445 122 P HA 0.262 nan 4.420 nan 0.000 0.274 122 P C -2.877 174.169 177.300 -0.423 0.000 1.256 122 P CA -1.472 60.990 63.100 -1.065 0.000 0.795 122 P CB 0.889 32.284 31.700 -0.509 0.000 1.038 123 P HA 0.346 nan 4.420 nan 0.000 0.281 123 P C -0.661 176.624 177.300 -0.026 0.000 1.264 123 P CA -0.327 62.757 63.100 -0.028 0.000 0.824 123 P CB 1.304 32.926 31.700 -0.130 0.000 1.092 124 E N -0.195 120.035 120.200 0.050 0.000 2.183 124 E HA 0.465 4.815 4.350 0.000 0.000 0.271 124 E C -1.029 175.583 176.600 0.019 0.000 0.919 124 E CA -0.984 55.425 56.400 0.015 0.000 0.781 124 E CB 1.769 31.481 29.700 0.021 0.000 1.140 124 E HN 0.140 nan 8.360 nan 0.000 0.402 125 V N 1.883 121.782 119.914 -0.025 0.000 2.604 125 V HA 0.788 4.908 4.120 0.000 0.000 0.305 125 V C -0.566 175.469 176.094 -0.098 0.000 1.043 125 V CA -0.572 61.695 62.300 -0.055 0.000 0.888 125 V CB 1.644 33.410 31.823 -0.096 0.000 0.995 125 V HN 0.782 nan 8.190 nan 0.000 0.429 126 A N 3.703 126.432 122.820 -0.152 0.000 2.498 126 A HA 0.951 5.271 4.320 0.000 0.000 0.298 126 A C -1.429 175.860 177.584 -0.491 0.000 1.075 126 A CA -0.604 51.234 52.037 -0.332 0.000 0.714 126 A CB 2.199 20.956 19.000 -0.404 0.000 1.299 126 A HN 0.673 nan 8.150 nan 0.000 0.407 127 V N 0.974 120.542 119.914 -0.577 0.000 2.588 127 V HA 0.577 4.697 4.120 0.000 0.000 0.304 127 V C -1.298 174.443 176.094 -0.589 0.000 1.042 127 V CA -0.285 61.767 62.300 -0.413 0.000 0.877 127 V CB 1.325 33.088 31.823 -0.100 0.000 0.996 127 V HN 0.700 nan 8.190 nan 0.000 0.425 128 F N 2.042 122.037 119.950 0.075 0.000 2.444 128 F HA 0.487 5.014 4.527 0.000 0.000 0.342 128 F C 0.869 176.649 175.800 -0.033 0.000 1.121 128 F CA -0.754 57.267 58.000 0.035 0.000 0.997 128 F CB 1.297 40.310 39.000 0.023 0.000 1.130 128 F HN 0.482 nan 8.300 nan 0.000 0.454 129 E N 4.042 124.313 120.200 0.118 0.000 2.422 129 E HA 0.108 4.458 4.350 0.000 0.000 0.260 129 E C -2.285 174.205 176.600 -0.184 0.000 1.108 129 E CA -1.542 54.804 56.400 -0.090 0.000 0.943 129 E CB -0.049 29.733 29.700 0.137 0.000 0.961 129 E HN 0.258 nan 8.360 nan 0.000 0.443 130 P HA -0.015 nan 4.420 nan 0.000 0.274 130 P C -0.527 176.672 177.300 -0.167 0.000 1.231 130 P CA -0.312 62.564 63.100 -0.372 0.000 0.790 130 P CB 0.791 32.102 31.700 -0.648 0.000 0.951 131 S N 0.316 115.961 115.700 -0.092 0.000 2.565 131 S HA 0.078 4.548 4.470 0.000 0.000 0.276 131 S C 1.353 175.954 174.600 0.003 0.000 1.326 131 S CA -0.461 57.728 58.200 -0.019 0.000 1.045 131 S CB 0.635 63.830 63.200 -0.008 0.000 0.918 131 S HN 0.601 nan 8.310 nan 0.000 0.505 132 E N 2.836 123.059 120.200 0.038 0.000 2.160 132 E HA -0.215 4.136 4.350 0.000 0.000 0.195 132 E C 1.919 178.531 176.600 0.021 0.000 0.991 132 E CA 1.246 57.672 56.400 0.044 0.000 0.810 132 E CB -0.643 29.086 29.700 0.048 0.000 0.742 132 E HN 0.789 nan 8.360 nan 0.000 0.466 133 A N 1.895 124.739 122.820 0.041 0.000 1.883 133 A HA -0.288 4.032 4.320 0.000 0.000 0.217 133 A C 2.204 179.875 177.584 0.146 0.000 1.186 133 A CA 1.806 53.905 52.037 0.104 0.000 0.624 133 A CB -0.682 18.399 19.000 0.136 0.000 0.822 133 A HN 0.450 nan 8.150 nan 0.000 0.444 134 E N -0.298 119.948 120.200 0.076 0.000 2.077 134 E HA -0.172 4.178 4.350 0.000 0.000 0.193 134 E C 1.934 178.560 176.600 0.042 0.000 0.989 134 E CA 1.218 57.650 56.400 0.054 0.000 0.800 134 E CB -0.213 29.476 29.700 -0.019 0.000 0.746 134 E HN 0.685 nan 8.360 nan 0.000 0.452 135 I N 0.999 121.579 120.570 0.017 0.000 2.113 135 I HA -0.242 3.928 4.170 0.000 0.000 0.238 135 I C 2.288 178.413 176.117 0.013 0.000 1.070 135 I CA 1.462 62.779 61.300 0.028 0.000 1.332 135 I CB -0.341 37.697 38.000 0.065 0.000 1.044 135 I HN 0.135 nan 8.210 nan 0.000 0.402 136 S N -0.815 114.856 115.700 -0.048 0.000 2.840 136 S HA 0.015 4.485 4.470 0.000 0.000 0.235 136 S C 1.018 175.466 174.600 -0.253 0.000 0.968 136 S CA 0.152 58.267 58.200 -0.141 0.000 1.026 136 S CB -0.439 62.638 63.200 -0.205 0.000 0.788 136 S HN 0.443 nan 8.310 nan 0.000 0.487 137 H N 0.153 119.229 119.070 0.010 0.000 3.580 137 H HA 0.189 4.745 4.556 0.000 0.000 0.245 137 H C 1.587 176.915 175.328 0.001 0.000 1.015 137 H CA 1.340 57.391 56.048 0.004 0.000 1.113 137 H CB 0.777 30.538 29.762 -0.002 0.000 1.469 137 H HN 0.682 nan 8.280 nan 0.000 0.554 138 T N -1.890 112.735 114.554 0.118 0.000 3.016 138 T HA 0.065 4.415 4.350 0.000 0.000 0.271 138 T C 0.456 175.180 174.700 0.041 0.000 0.968 138 T CA -0.073 62.064 62.100 0.061 0.000 0.891 138 T CB 0.744 69.634 68.868 0.036 0.000 1.149 138 T HN -0.070 nan 8.240 nan 0.000 0.524 139 Q N 0.729 120.555 119.800 0.044 0.000 2.475 139 Q HA -0.117 4.223 4.340 0.000 0.000 0.280 139 Q C -0.668 175.358 176.000 0.042 0.000 1.234 139 Q CA 1.014 56.844 55.803 0.045 0.000 0.873 139 Q CB -1.161 27.603 28.738 0.044 0.000 1.256 139 Q HN 0.565 nan 8.270 nan 0.000 0.475 140 K N -0.847 119.567 120.400 0.023 0.000 2.444 140 K HA 0.858 5.178 4.320 0.000 0.000 0.252 140 K C -0.697 175.877 176.600 -0.043 0.000 0.993 140 K CA -0.322 55.962 56.287 -0.005 0.000 0.847 140 K CB 2.218 34.702 32.500 -0.027 0.000 1.340 140 K HN 0.063 nan 8.250 nan 0.000 0.446 141 A N 0.833 123.592 122.820 -0.102 0.000 2.381 141 A HA 0.617 4.937 4.320 0.000 0.000 0.299 141 A C -1.016 176.373 177.584 -0.326 0.000 1.049 141 A CA -0.535 51.348 52.037 -0.256 0.000 0.715 141 A CB 1.120 19.916 19.000 -0.340 0.000 1.222 141 A HN 0.453 nan 8.150 nan 0.000 0.428 142 T N 3.508 117.856 114.554 -0.344 0.000 2.791 142 T HA 0.505 4.855 4.350 0.000 0.000 0.288 142 T C -0.240 174.248 174.700 -0.353 0.000 0.999 142 T CA -0.127 61.785 62.100 -0.313 0.000 0.952 142 T CB 0.341 69.094 68.868 -0.191 0.000 0.938 142 T HN 0.485 nan 8.240 nan 0.000 0.444 143 L N 3.253 124.228 121.223 -0.413 0.000 2.334 143 L HA 0.669 5.009 4.340 0.000 0.000 0.277 143 L C -0.273 176.585 176.870 -0.020 0.000 1.075 143 L CA -0.914 53.756 54.840 -0.283 0.000 0.804 143 L CB 1.266 43.118 42.059 -0.344 0.000 1.174 143 L HN 0.296 nan 8.230 nan 0.000 0.438 144 V N 1.679 121.705 119.914 0.186 0.000 2.604 144 V HA 0.328 4.448 4.120 0.000 0.000 0.305 144 V C -0.592 175.731 176.094 0.383 0.000 1.043 144 V CA -0.630 61.859 62.300 0.316 0.000 0.888 144 V CB 2.062 34.054 31.823 0.282 0.000 0.995 144 V HN 0.881 nan 8.190 nan 0.000 0.429 145 c N 6.575 125.398 118.600 0.371 0.000 2.379 145 c HA 0.741 5.311 4.570 0.000 0.000 0.323 145 c C -0.589 173.587 174.090 0.144 0.000 1.262 145 c CA -0.501 55.902 56.329 0.124 0.000 1.581 145 c CB -0.006 42.418 42.510 -0.144 0.000 2.221 145 c HN 0.900 nan 8.230 nan 0.000 0.497 146 L N 5.575 126.865 121.223 0.112 0.000 2.349 146 L HA 0.657 4.997 4.340 0.000 0.000 0.278 146 L C 0.088 177.028 176.870 0.117 0.000 0.996 146 L CA -0.189 54.759 54.840 0.180 0.000 0.825 146 L CB 1.563 43.826 42.059 0.339 0.000 1.243 146 L HN 0.870 nan 8.230 nan 0.000 0.412 147 A N 2.687 125.606 122.820 0.166 0.000 2.273 147 A HA 0.759 5.079 4.320 0.000 0.000 0.315 147 A C -0.131 177.678 177.584 0.375 0.000 1.256 147 A CA -0.362 51.806 52.037 0.218 0.000 0.851 147 A CB 1.007 20.114 19.000 0.178 0.000 1.172 147 A HN 0.649 nan 8.150 nan 0.000 0.508 148 T N -1.402 113.327 114.554 0.290 0.000 2.887 148 T HA 0.665 5.015 4.350 0.000 0.000 0.292 148 T C 0.713 175.498 174.700 0.142 0.000 1.087 148 T CA 0.022 62.226 62.100 0.173 0.000 1.009 148 T CB 1.268 70.185 68.868 0.081 0.000 1.203 148 T HN 2.315 nan 8.240 nan 0.000 0.518 149 G N 1.154 109.930 108.800 -0.040 0.000 2.305 149 G HA2 -0.151 3.810 3.960 0.000 0.000 0.287 149 G HA3 -0.151 3.810 3.960 0.000 0.000 0.287 149 G C -0.193 174.737 174.900 0.050 0.000 1.036 149 G CA 0.583 45.644 45.100 -0.066 0.000 0.887 149 G HN 1.336 nan 8.290 nan 0.000 0.505 150 F N -1.902 118.117 119.950 0.115 0.000 2.507 150 F HA 0.876 5.403 4.527 0.000 0.000 0.327 150 F C -0.359 175.676 175.800 0.390 0.000 1.068 150 F CA -2.649 55.441 58.000 0.151 0.000 0.965 150 F CB 1.504 40.498 39.000 -0.010 0.000 1.192 150 F HN 0.159 nan 8.300 nan 0.000 0.476 151 Y N 3.056 123.667 120.300 0.518 0.000 2.436 151 Y HA 0.464 5.014 4.550 0.000 0.000 0.327 151 Y C -2.936 173.246 175.900 0.469 0.000 1.138 151 Y CA -2.075 56.294 58.100 0.448 0.000 1.042 151 Y CB 2.444 41.128 38.460 0.374 0.000 1.302 151 Y HN 0.525 nan 8.280 nan 0.000 0.439 152 P HA 0.095 nan 4.420 nan 0.000 0.307 152 P C -0.734 176.338 177.300 -0.381 0.000 1.306 152 P CA -0.034 62.481 63.100 -0.974 0.000 0.742 152 P CB 0.852 31.747 31.700 -1.341 0.000 1.349 153 D N -1.110 118.904 120.400 -0.643 0.000 2.885 153 D HA -0.027 4.613 4.640 0.000 0.000 0.234 153 D C -0.273 175.838 176.300 -0.314 0.000 1.129 153 D CA 0.136 53.892 54.000 -0.408 0.000 0.991 153 D CB -1.482 38.777 40.800 -0.901 0.000 1.137 153 D HN 0.465 nan 8.370 nan 0.000 0.459 154 H N 0.272 119.079 119.070 -0.439 0.000 2.482 154 H HA 0.340 4.896 4.556 0.000 0.000 0.231 154 H C -0.009 175.131 175.328 -0.314 0.000 1.612 154 H CA -0.885 54.670 56.048 -0.821 0.000 1.279 154 H CB 0.739 30.186 29.762 -0.524 0.000 1.562 154 H HN 0.202 nan 8.280 nan 0.000 0.553 155 V N -0.826 118.970 119.914 -0.197 0.000 3.078 155 V HA 0.553 4.673 4.120 0.000 0.000 0.311 155 V C -0.638 175.549 176.094 0.155 0.000 1.138 155 V CA -1.028 61.264 62.300 -0.013 0.000 1.007 155 V CB 3.107 34.724 31.823 -0.344 0.000 1.045 155 V HN 0.426 nan 8.190 nan 0.000 0.432 156 E N 1.535 121.825 120.200 0.151 0.000 2.260 156 E HA 0.574 4.924 4.350 0.000 0.000 0.266 156 E C -1.697 174.953 176.600 0.082 0.000 0.887 156 E CA -0.557 55.955 56.400 0.187 0.000 0.777 156 E CB 2.639 32.516 29.700 0.294 0.000 1.205 156 E HN 0.839 nan 8.360 nan 0.000 0.414 157 L N 2.752 124.016 121.223 0.068 0.000 2.325 157 L HA 0.656 4.996 4.340 0.000 0.000 0.278 157 L C -0.940 175.945 176.870 0.026 0.000 1.023 157 L CA -0.151 54.692 54.840 0.006 0.000 0.811 157 L CB 1.258 43.303 42.059 -0.024 0.000 1.249 157 L HN 0.652 nan 8.230 nan 0.000 0.431 158 S N 1.638 117.329 115.700 -0.015 0.000 2.579 158 S HA 0.605 5.075 4.470 0.000 0.000 0.272 158 S C -1.691 172.861 174.600 -0.079 0.000 1.141 158 S CA -0.833 57.364 58.200 -0.006 0.000 0.843 158 S CB 1.013 64.250 63.200 0.061 0.000 1.122 158 S HN 0.608 nan 8.310 nan 0.000 0.468 159 W N 0.326 121.515 121.300 -0.185 0.000 2.606 159 W HA 0.705 5.365 4.660 0.000 0.000 0.332 159 W C -1.539 174.771 176.519 -0.347 0.000 1.052 159 W CA -0.162 57.119 57.345 -0.107 0.000 1.223 159 W CB 1.501 30.906 29.460 -0.092 0.000 1.383 159 W HN 0.685 nan 8.180 nan 0.000 0.524 160 W N 3.079 124.516 121.300 0.230 0.000 2.554 160 W HA 0.588 5.248 4.660 0.000 0.000 0.324 160 W C -1.242 175.334 176.519 0.094 0.000 1.018 160 W CA -0.925 56.486 57.345 0.110 0.000 1.243 160 W CB 1.072 30.562 29.460 0.050 0.000 1.345 160 W HN -0.169 nan 8.180 nan 0.000 0.441 161 V N 4.656 124.682 119.914 0.186 0.000 2.370 161 V HA 0.218 4.338 4.120 0.000 0.000 0.283 161 V C 0.119 176.259 176.094 0.077 0.000 1.023 161 V CA -0.976 61.358 62.300 0.057 0.000 0.857 161 V CB 1.281 33.121 31.823 0.028 0.000 0.985 161 V HN 0.687 nan 8.190 nan 0.000 0.443 162 N N 4.245 122.964 118.700 0.031 0.000 2.721 162 N HA -0.227 4.513 4.740 0.000 0.000 0.249 162 N C 1.154 176.741 175.510 0.129 0.000 1.072 162 N CA 1.765 54.861 53.050 0.076 0.000 0.710 162 N CB -1.126 37.405 38.487 0.073 0.000 0.993 162 N HN 1.431 nan 8.380 nan 0.000 0.547 163 G N -2.565 106.362 108.800 0.211 0.000 2.258 163 G HA2 -0.314 3.646 3.960 0.000 0.000 0.233 163 G HA3 -0.314 3.646 3.960 0.000 0.000 0.233 163 G C -0.072 175.061 174.900 0.389 0.000 1.006 163 G CA 0.598 45.836 45.100 0.229 0.000 0.620 163 G HN 0.331 nan 8.290 nan 0.000 0.511 164 K N 1.177 121.764 120.400 0.311 0.000 2.164 164 K HA 0.540 4.860 4.320 0.000 0.000 0.258 164 K C 0.064 176.653 176.600 -0.017 0.000 0.951 164 K CA -0.852 55.576 56.287 0.235 0.000 0.844 164 K CB 1.890 34.448 32.500 0.098 0.000 1.099 164 K HN 0.496 nan 8.250 nan 0.000 0.435 165 E N 1.696 121.568 120.200 -0.547 0.000 2.384 165 E HA 0.157 4.507 4.350 0.000 0.000 0.266 165 E C -0.399 175.858 176.600 -0.571 0.000 1.012 165 E CA -0.430 55.276 56.400 -1.157 0.000 0.901 165 E CB 0.689 29.487 29.700 -1.502 0.000 0.967 165 E HN 0.349 nan 8.360 nan 0.000 0.435 166 V N 2.078 121.670 119.914 -0.537 0.000 2.960 166 V HA 0.434 4.554 4.120 0.000 0.000 0.315 166 V C -0.053 175.712 176.094 -0.547 0.000 1.087 166 V CA -0.416 61.667 62.300 -0.362 0.000 0.982 166 V CB 1.860 33.565 31.823 -0.196 0.000 1.039 166 V HN 0.876 nan 8.190 nan 0.000 0.437 167 H N 0.705 119.717 119.070 -0.097 0.000 2.348 167 H HA 0.233 4.789 4.556 0.000 0.000 0.233 167 H C 1.293 176.577 175.328 -0.073 0.000 0.889 167 H CA 0.909 56.916 56.048 -0.067 0.000 1.034 167 H CB 0.499 30.227 29.762 -0.056 0.000 1.393 167 H HN 0.814 nan 8.280 nan 0.000 0.422 168 S N 0.570 116.288 115.700 0.031 0.000 2.516 168 S HA 0.335 4.806 4.470 0.000 0.000 0.282 168 S C 1.334 175.881 174.600 -0.088 0.000 1.286 168 S CA 0.598 58.784 58.200 -0.024 0.000 1.066 168 S CB 0.830 64.010 63.200 -0.033 0.000 0.884 168 S HN 0.717 nan 8.310 nan 0.000 0.491 169 G N 1.509 110.254 108.800 -0.090 0.000 2.159 169 G HA2 -0.193 3.767 3.960 0.000 0.000 0.227 169 G HA3 -0.193 3.767 3.960 0.000 0.000 0.227 169 G C -0.110 174.678 174.900 -0.186 0.000 0.986 169 G CA -0.140 44.876 45.100 -0.141 0.000 0.651 169 G HN 1.117 nan 8.290 nan 0.000 0.523 170 V N 0.887 120.725 119.914 -0.126 0.000 2.435 170 V HA 0.782 4.902 4.120 0.000 0.000 0.290 170 V C 0.215 176.306 176.094 -0.005 0.000 1.030 170 V CA 0.196 62.433 62.300 -0.104 0.000 0.881 170 V CB 1.791 33.600 31.823 -0.022 0.000 0.983 170 V HN 0.559 nan 8.190 nan 0.000 0.445 171 S N 3.509 119.222 115.700 0.023 0.000 2.779 171 S HA 0.611 5.082 4.470 0.000 0.000 0.293 171 S C -0.470 174.199 174.600 0.115 0.000 1.150 171 S CA -0.374 57.859 58.200 0.055 0.000 1.057 171 S CB 1.164 64.376 63.200 0.021 0.000 1.021 171 S HN 0.788 nan 8.310 nan 0.000 0.485 172 T N 3.798 118.428 114.554 0.128 0.000 2.885 172 T HA 0.407 4.758 4.350 0.000 0.000 0.285 172 T C -0.923 173.848 174.700 0.118 0.000 1.019 172 T CA -0.777 61.413 62.100 0.150 0.000 1.010 172 T CB 1.022 69.989 68.868 0.165 0.000 1.022 172 T HN 0.562 nan 8.240 nan 0.000 0.466 173 D N 3.165 123.639 120.400 0.122 0.000 2.472 173 D HA 0.083 4.723 4.640 0.000 0.000 0.237 173 D C -1.336 175.026 176.300 0.104 0.000 1.141 173 D CA -1.356 52.708 54.000 0.107 0.000 0.875 173 D CB 0.750 41.623 40.800 0.120 0.000 1.192 173 D HN 0.220 nan 8.370 nan 0.000 0.450 174 P HA -0.097 nan 4.420 nan 0.000 0.217 174 P C -0.168 177.189 177.300 0.095 0.000 1.150 174 P CA 1.293 64.440 63.100 0.078 0.000 0.832 174 P CB 0.392 32.126 31.700 0.056 0.000 0.787 175 Q N -2.018 117.848 119.800 0.109 0.000 2.416 175 Q HA 0.433 4.773 4.340 0.000 0.000 0.281 175 Q C -2.833 173.268 176.000 0.168 0.000 1.067 175 Q CA -2.403 53.478 55.803 0.130 0.000 0.809 175 Q CB 1.489 30.296 28.738 0.116 0.000 1.418 175 Q HN -0.163 nan 8.270 nan 0.000 0.411 176 P HA 0.140 nan 4.420 nan 0.000 0.272 176 P C -1.093 176.402 177.300 0.325 0.000 1.223 176 P CA 0.070 63.347 63.100 0.295 0.000 0.784 176 P CB 0.560 32.464 31.700 0.339 0.000 0.923 177 L N 1.613 122.999 121.223 0.271 0.000 2.354 177 L HA 0.439 4.779 4.340 0.000 0.000 0.269 177 L C 0.484 177.348 176.870 -0.010 0.000 1.005 177 L CA -1.091 53.846 54.840 0.161 0.000 0.819 177 L CB 1.702 43.807 42.059 0.076 0.000 1.311 177 L HN 0.196 nan 8.230 nan 0.000 0.423 178 K N 1.573 121.842 120.400 -0.217 0.000 2.412 178 K HA 0.049 4.369 4.320 0.000 0.000 0.281 178 K C 0.517 176.964 176.600 -0.254 0.000 1.027 178 K CA -0.051 55.944 56.287 -0.486 0.000 0.989 178 K CB 0.979 33.217 32.500 -0.438 0.000 0.935 178 K HN 0.579 nan 8.250 nan 0.000 0.475 179 E N 1.621 121.667 120.200 -0.257 0.000 2.347 179 E HA -0.131 4.219 4.350 0.000 0.000 0.196 179 E C -0.104 176.418 176.600 -0.129 0.000 1.008 179 E CA 0.788 57.093 56.400 -0.157 0.000 0.852 179 E CB 0.294 29.904 29.700 -0.149 0.000 0.783 179 E HN 0.353 nan 8.360 nan 0.000 0.505 180 Q N -0.634 119.075 119.800 -0.151 0.000 3.605 180 Q HA 0.153 4.493 4.340 0.000 0.000 0.222 180 Q C -2.299 173.634 176.000 -0.113 0.000 0.915 180 Q CA -1.466 54.269 55.803 -0.112 0.000 0.731 180 Q CB 1.296 29.973 28.738 -0.101 0.000 1.423 180 Q HN 0.012 nan 8.270 nan 0.000 0.446 181 P HA -0.248 nan 4.420 nan 0.000 0.218 181 P C 1.124 178.389 177.300 -0.058 0.000 1.147 181 P CA 1.964 65.017 63.100 -0.079 0.000 0.827 181 P CB 0.406 32.075 31.700 -0.052 0.000 0.778 182 A N -1.128 121.660 122.820 -0.054 0.000 1.835 182 A HA -0.114 4.206 4.320 0.000 0.000 0.215 182 A C 1.088 178.647 177.584 -0.043 0.000 1.199 182 A CA 1.189 53.201 52.037 -0.041 0.000 0.615 182 A CB -1.516 17.460 19.000 -0.039 0.000 0.838 182 A HN 0.026 nan 8.150 nan 0.000 0.444 183 L N -0.397 120.792 121.223 -0.056 0.000 2.332 183 L HA 0.032 4.373 4.340 0.000 0.000 0.219 183 L C 1.458 178.295 176.870 -0.055 0.000 1.199 183 L CA 1.521 56.327 54.840 -0.056 0.000 0.830 183 L CB -0.344 41.671 42.059 -0.073 0.000 1.192 183 L HN 0.703 nan 8.230 nan 0.000 0.571 184 N N -2.346 116.322 118.700 -0.053 0.000 2.486 184 N HA 0.008 4.748 4.740 0.000 0.000 0.242 184 N C 0.273 175.745 175.510 -0.063 0.000 1.083 184 N CA -0.027 53.004 53.050 -0.033 0.000 0.844 184 N CB -0.082 38.401 38.487 -0.006 0.000 1.527 184 N HN 0.423 nan 8.380 nan 0.000 0.462 185 D N 0.889 121.227 120.400 -0.104 0.000 2.395 185 D HA 0.001 4.642 4.640 0.000 0.000 0.250 185 D C -0.244 175.916 176.300 -0.234 0.000 1.203 185 D CA 0.293 54.173 54.000 -0.199 0.000 0.872 185 D CB -0.093 40.623 40.800 -0.141 0.000 0.941 185 D HN 0.250 nan 8.370 nan 0.000 0.504 186 S N 0.604 116.193 115.700 -0.186 0.000 2.549 186 S HA 0.135 4.605 4.470 0.000 0.000 0.283 186 S C 0.616 175.090 174.600 -0.210 0.000 1.320 186 S CA -0.479 57.599 58.200 -0.203 0.000 1.058 186 S CB 1.038 64.103 63.200 -0.226 0.000 0.882 186 S HN 0.085 nan 8.310 nan 0.000 0.498 187 R N 2.069 122.467 120.500 -0.169 0.000 2.546 187 R HA 0.385 4.725 4.340 0.000 0.000 0.266 187 R C -0.783 175.364 176.300 -0.255 0.000 1.086 187 R CA -0.409 55.664 56.100 -0.045 0.000 1.160 187 R CB 0.487 30.759 30.300 -0.047 0.000 1.138 187 R HN 0.646 nan 8.270 nan 0.000 0.567 188 Y N -0.656 119.411 120.300 -0.389 0.000 2.602 188 Y HA 0.335 4.886 4.550 0.000 0.000 0.330 188 Y C 0.523 175.840 175.900 -0.972 0.000 1.114 188 Y CA -0.421 57.290 58.100 -0.649 0.000 1.182 188 Y CB 2.128 40.167 38.460 -0.702 0.000 1.305 188 Y HN 0.638 nan 8.280 nan 0.000 0.502 189 S N 1.228 116.709 115.700 -0.364 0.000 2.595 189 S HA 0.838 5.309 4.470 0.000 0.000 0.281 189 S C -1.884 172.828 174.600 0.186 0.000 1.117 189 S CA -0.703 57.439 58.200 -0.096 0.000 0.873 189 S CB 2.211 65.402 63.200 -0.015 0.000 1.108 189 S HN 0.659 nan 8.310 nan 0.000 0.477 190 L N 1.279 122.700 121.223 0.331 0.000 2.545 190 L HA 0.825 5.165 4.340 0.000 0.000 0.258 190 L C -0.900 176.103 176.870 0.222 0.000 0.942 190 L CA 0.219 55.240 54.840 0.302 0.000 0.855 190 L CB 2.032 44.325 42.059 0.390 0.000 1.374 190 L HN 1.231 nan 8.230 nan 0.000 0.411 191 S N 2.133 117.940 115.700 0.179 0.000 2.627 191 S HA 0.976 5.447 4.470 0.000 0.000 0.283 191 S C -0.897 173.809 174.600 0.178 0.000 1.127 191 S CA -0.207 58.095 58.200 0.170 0.000 0.863 191 S CB 1.840 65.135 63.200 0.159 0.000 1.121 191 S HN 1.106 nan 8.310 nan 0.000 0.479 192 S N -0.161 115.673 115.700 0.224 0.000 2.565 192 S HA 0.726 5.196 4.470 0.000 0.000 0.269 192 S C -1.785 173.042 174.600 0.378 0.000 1.153 192 S CA -0.819 57.560 58.200 0.299 0.000 0.835 192 S CB 1.448 64.876 63.200 0.379 0.000 1.122 192 S HN 0.863 nan 8.310 nan 0.000 0.462 193 R N 0.924 121.579 120.500 0.259 0.000 2.750 193 R HA 0.749 5.089 4.340 0.000 0.000 0.281 193 R C -1.584 174.580 176.300 -0.227 0.000 0.972 193 R CA -0.707 55.438 56.100 0.075 0.000 0.912 193 R CB 1.837 32.137 30.300 0.001 0.000 1.187 193 R HN 0.476 nan 8.270 nan 0.000 0.464 194 L N 1.601 122.464 121.223 -0.600 0.000 2.372 194 L HA 0.524 4.864 4.340 0.000 0.000 0.274 194 L C -1.071 175.473 176.870 -0.544 0.000 0.988 194 L CA -0.307 53.996 54.840 -0.894 0.000 0.833 194 L CB 1.514 42.456 42.059 -1.862 0.000 1.236 194 L HN 0.527 nan 8.230 nan 0.000 0.410 195 R N 4.755 125.038 120.500 -0.362 0.000 2.338 195 R HA 0.792 5.132 4.340 0.000 0.000 0.317 195 R C -1.279 174.894 176.300 -0.213 0.000 0.968 195 R CA -0.417 55.530 56.100 -0.255 0.000 0.849 195 R CB 1.373 31.569 30.300 -0.173 0.000 1.128 195 R HN 0.668 nan 8.270 nan 0.000 0.448 196 V N 0.441 120.251 119.914 -0.173 0.000 3.102 196 V HA 0.569 4.689 4.120 0.000 0.000 0.312 196 V C 0.015 176.107 176.094 -0.003 0.000 1.135 196 V CA -1.046 61.196 62.300 -0.096 0.000 1.022 196 V CB 1.685 33.500 31.823 -0.013 0.000 1.056 196 V HN 0.859 nan 8.190 nan 0.000 0.436 197 S N 1.609 117.340 115.700 0.051 0.000 2.573 197 S HA 0.474 4.944 4.470 0.000 0.000 0.277 197 S C 1.370 176.095 174.600 0.207 0.000 1.346 197 S CA 0.253 58.520 58.200 0.111 0.000 1.034 197 S CB 1.085 64.363 63.200 0.129 0.000 0.879 197 S HN 2.048 nan 8.310 nan 0.000 0.528 198 A N 2.724 125.644 122.820 0.166 0.000 1.902 198 A HA -0.037 4.283 4.320 0.000 0.000 0.217 198 A C 2.458 180.196 177.584 0.257 0.000 1.181 198 A CA 2.010 54.175 52.037 0.214 0.000 0.623 198 A CB -2.010 17.074 19.000 0.141 0.000 0.818 198 A HN 1.217 nan 8.150 nan 0.000 0.443 199 T N -3.093 111.582 114.554 0.202 0.000 2.833 199 T HA -0.175 4.176 4.350 0.000 0.000 0.269 199 T C 1.691 176.515 174.700 0.208 0.000 1.054 199 T CA 1.474 63.675 62.100 0.169 0.000 1.135 199 T CB -0.524 68.425 68.868 0.135 0.000 0.869 199 T HN 0.319 nan 8.240 nan 0.000 0.466 200 F N 0.672 120.719 119.950 0.163 0.000 2.146 200 F HA 0.098 4.625 4.527 0.000 0.000 0.298 200 F C 2.299 178.287 175.800 0.314 0.000 1.096 200 F CA 0.928 59.054 58.000 0.210 0.000 1.275 200 F CB -0.302 38.833 39.000 0.226 0.000 1.008 200 F HN 0.278 nan 8.300 nan 0.000 0.480 201 W N 1.351 122.846 121.300 0.323 0.000 2.465 201 W HA -0.156 4.504 4.660 0.000 0.000 0.268 201 W C 1.214 177.806 176.519 0.122 0.000 1.242 201 W CA 1.165 58.628 57.345 0.196 0.000 1.248 201 W CB -0.235 29.241 29.460 0.027 0.000 1.118 201 W HN 0.201 nan 8.180 nan 0.000 0.587 202 Q N 0.173 119.942 119.800 -0.051 0.000 2.444 202 Q HA -0.055 4.285 4.340 0.000 0.000 0.206 202 Q C 0.479 176.373 176.000 -0.177 0.000 0.948 202 Q CA 0.137 55.834 55.803 -0.176 0.000 0.946 202 Q CB -0.209 28.523 28.738 -0.010 0.000 1.027 202 Q HN -0.007 nan 8.270 nan 0.000 0.513 203 N N 1.531 120.127 118.700 -0.172 0.000 2.408 203 N HA 0.070 4.810 4.740 0.000 0.000 0.257 203 N C -2.152 173.270 175.510 -0.146 0.000 1.064 203 N CA -1.966 50.987 53.050 -0.160 0.000 0.952 203 N CB 1.394 39.751 38.487 -0.217 0.000 1.093 203 N HN -0.154 nan 8.380 nan 0.000 0.490 204 P HA -0.033 nan 4.420 nan 0.000 0.223 204 P C 0.843 178.192 177.300 0.081 0.000 1.144 204 P CA 0.847 63.923 63.100 -0.041 0.000 0.783 204 P CB 0.402 32.062 31.700 -0.066 0.000 0.771 205 R N -1.529 118.989 120.500 0.030 0.000 2.275 205 R HA 0.136 4.477 4.340 0.000 0.000 0.199 205 R C 0.316 176.670 176.300 0.090 0.000 0.989 205 R CA 0.242 56.396 56.100 0.090 0.000 1.016 205 R CB -0.895 29.409 30.300 0.007 0.000 0.918 205 R HN 0.297 nan 8.270 nan 0.000 0.473 206 N N 1.399 120.071 118.700 -0.047 0.000 2.529 206 N HA -0.004 4.736 4.740 0.000 0.000 0.278 206 N C -0.455 174.901 175.510 -0.257 0.000 1.146 206 N CA 0.229 53.133 53.050 -0.242 0.000 0.980 206 N CB 0.888 39.061 38.487 -0.524 0.000 1.124 206 N HN 0.158 nan 8.380 nan 0.000 0.458 207 H N 1.683 120.356 119.070 -0.661 0.000 2.572 207 H HA 0.424 4.980 4.556 0.000 0.000 0.359 207 H C -1.316 173.512 175.328 -0.834 0.000 1.134 207 H CA -0.527 55.029 56.048 -0.819 0.000 1.187 207 H CB 0.782 30.109 29.762 -0.726 0.000 1.597 207 H HN 0.335 nan 8.280 nan 0.000 0.524 208 F N 3.422 123.022 119.950 -0.584 0.000 2.539 208 F HA 0.422 4.949 4.527 0.000 0.000 0.318 208 F C 0.071 175.697 175.800 -0.290 0.000 1.135 208 F CA -0.806 57.094 58.000 -0.166 0.000 0.915 208 F CB 1.885 40.982 39.000 0.161 0.000 1.176 208 F HN 0.344 nan 8.300 nan 0.000 0.440 209 R N 2.192 122.736 120.500 0.073 0.000 2.575 209 R HA 0.702 5.042 4.340 0.000 0.000 0.293 209 R C -1.757 174.558 176.300 0.025 0.000 0.983 209 R CA -0.496 55.601 56.100 -0.006 0.000 0.887 209 R CB 1.776 32.047 30.300 -0.048 0.000 1.184 209 R HN 0.890 nan 8.270 nan 0.000 0.445 210 c N 3.913 122.354 118.600 -0.266 0.000 2.295 210 c HA 0.436 5.006 4.570 0.000 0.000 0.331 210 c C -0.489 173.426 174.090 -0.291 0.000 1.280 210 c CA -0.183 55.765 56.329 -0.635 0.000 1.746 210 c CB 0.911 42.901 42.510 -0.867 0.000 2.328 210 c HN 0.888 nan 8.230 nan 0.000 0.521 211 Q N 4.415 124.106 119.800 -0.182 0.000 2.330 211 Q HA 0.670 5.010 4.340 0.000 0.000 0.269 211 Q C -1.737 174.214 176.000 -0.082 0.000 1.022 211 Q CA -0.443 55.311 55.803 -0.081 0.000 0.796 211 Q CB 1.840 30.601 28.738 0.037 0.000 1.271 211 Q HN 0.678 nan 8.270 nan 0.000 0.450 212 V N 4.115 123.967 119.914 -0.103 0.000 2.376 212 V HA 0.198 4.318 4.120 0.000 0.000 0.287 212 V C -0.543 175.498 176.094 -0.089 0.000 1.015 212 V CA -0.721 61.518 62.300 -0.101 0.000 0.834 212 V CB 1.545 33.280 31.823 -0.147 0.000 1.001 212 V HN 0.756 nan 8.190 nan 0.000 0.428 213 Q N 4.477 124.231 119.800 -0.077 0.000 2.314 213 Q HA 0.374 4.714 4.340 0.000 0.000 0.257 213 Q C -1.280 174.610 176.000 -0.183 0.000 0.975 213 Q CA 0.071 55.778 55.803 -0.161 0.000 0.933 213 Q CB 0.917 29.540 28.738 -0.192 0.000 1.195 213 Q HN 0.566 nan 8.270 nan 0.000 0.426 214 F N 5.005 124.753 119.950 -0.336 0.000 2.427 214 F HA 0.416 4.943 4.527 0.000 0.000 0.346 214 F C -1.533 174.121 175.800 -0.243 0.000 1.120 214 F CA -1.023 56.834 58.000 -0.239 0.000 1.033 214 F CB 0.765 39.676 39.000 -0.147 0.000 1.126 214 F HN 0.548 nan 8.300 nan 0.000 0.462 215 Y N 5.669 125.665 120.300 -0.506 0.000 2.518 215 Y HA 0.502 5.053 4.550 0.000 0.000 0.344 215 Y C 0.724 176.337 175.900 -0.479 0.000 0.982 215 Y CA -0.080 57.841 58.100 -0.299 0.000 1.234 215 Y CB 0.785 39.231 38.460 -0.022 0.000 1.114 215 Y HN 0.753 nan 8.280 nan 0.000 0.515 216 G N 2.201 110.744 108.800 -0.428 0.000 3.175 216 G HA2 0.525 4.485 3.960 0.000 0.000 0.153 216 G HA3 0.525 4.485 3.960 0.000 0.000 0.153 216 G C -0.556 173.933 174.900 -0.685 0.000 1.216 216 G CA -0.960 43.800 45.100 -0.566 0.000 0.943 216 G HN 0.377 nan 8.290 nan 0.000 0.611 217 L N 0.817 121.660 121.223 -0.634 0.000 2.453 217 L HA 0.413 4.753 4.340 0.000 0.000 0.261 217 L C 1.027 177.743 176.870 -0.257 0.000 1.179 217 L CA -0.369 54.173 54.840 -0.497 0.000 0.813 217 L CB 1.387 43.185 42.059 -0.436 0.000 1.110 217 L HN 0.476 nan 8.230 nan 0.000 0.466 218 S N 0.050 115.647 115.700 -0.172 0.000 2.669 218 S HA 0.039 4.509 4.470 0.000 0.000 0.270 218 S C 0.912 175.461 174.600 -0.084 0.000 1.225 218 S CA -0.433 57.710 58.200 -0.094 0.000 0.991 218 S CB 1.227 64.395 63.200 -0.053 0.000 0.987 218 S HN 0.765 nan 8.310 nan 0.000 0.552 219 E N 1.104 121.270 120.200 -0.057 0.000 2.268 219 E HA -0.169 4.181 4.350 0.000 0.000 0.195 219 E C 1.493 178.078 176.600 -0.025 0.000 0.995 219 E CA 1.157 57.530 56.400 -0.044 0.000 0.836 219 E CB -0.236 29.445 29.700 -0.032 0.000 0.763 219 E HN 0.765 nan 8.360 nan 0.000 0.491 220 N N 0.866 119.553 118.700 -0.022 0.000 2.250 220 N HA -0.124 4.616 4.740 0.000 0.000 0.181 220 N C 0.108 175.619 175.510 0.002 0.000 1.017 220 N CA 0.565 53.611 53.050 -0.008 0.000 0.866 220 N CB -0.550 37.931 38.487 -0.009 0.000 0.985 220 N HN -0.039 nan 8.380 nan 0.000 0.429 221 D N 2.223 122.618 120.400 -0.007 0.000 2.525 221 D HA -0.017 4.623 4.640 0.000 0.000 0.235 221 D C 0.044 176.380 176.300 0.061 0.000 1.137 221 D CA 0.705 54.715 54.000 0.016 0.000 0.868 221 D CB 0.721 41.511 40.800 -0.017 0.000 1.180 221 D HN 0.290 nan 8.370 nan 0.000 0.465 222 E N 1.469 121.723 120.200 0.090 0.000 2.313 222 E HA 0.135 4.486 4.350 0.000 0.000 0.276 222 E C -0.252 176.497 176.600 0.247 0.000 1.031 222 E CA -0.232 56.242 56.400 0.122 0.000 0.857 222 E CB 1.649 31.390 29.700 0.070 0.000 1.040 222 E HN 0.486 nan 8.360 nan 0.000 0.408 223 W N 4.012 125.293 121.300 -0.031 0.000 2.411 223 W HA 0.074 4.734 4.660 0.000 0.000 0.317 223 W C 0.593 177.097 176.519 -0.025 0.000 1.030 223 W CA -0.553 56.771 57.345 -0.035 0.000 1.239 223 W CB 1.407 30.842 29.460 -0.041 0.000 1.304 223 W HN 0.566 nan 8.180 nan 0.000 0.437 224 T N 0.420 114.659 114.554 -0.526 0.000 2.894 224 T HA -0.076 4.275 4.350 0.000 0.000 0.258 224 T C 1.128 175.469 174.700 -0.598 0.000 1.043 224 T CA 0.476 62.305 62.100 -0.452 0.000 1.141 224 T CB 0.008 68.667 68.868 -0.347 0.000 0.873 224 T HN 0.333 nan 8.240 nan 0.000 0.449 225 Q N 1.820 120.957 119.800 -1.106 0.000 3.067 225 Q HA 0.051 4.391 4.340 0.000 0.000 0.206 225 Q C 0.750 176.560 176.000 -0.317 0.000 1.160 225 Q CA 0.538 55.910 55.803 -0.719 0.000 1.181 225 Q CB 0.119 28.384 28.738 -0.788 0.000 1.354 225 Q HN 0.444 nan 8.270 nan 0.000 0.675 226 D N -0.524 119.832 120.400 -0.073 0.000 2.323 226 D HA 0.005 4.645 4.640 0.000 0.000 0.218 226 D C 0.400 176.797 176.300 0.161 0.000 0.973 226 D CA 0.428 54.453 54.000 0.042 0.000 0.890 226 D CB 0.070 40.887 40.800 0.029 0.000 1.011 226 D HN 0.417 nan 8.370 nan 0.000 0.499 227 R N 1.208 121.847 120.500 0.231 0.000 2.738 227 R HA 0.492 4.832 4.340 0.000 0.000 0.268 227 R C 0.249 176.746 176.300 0.327 0.000 1.062 227 R CA -0.486 55.768 56.100 0.257 0.000 1.158 227 R CB 0.350 30.809 30.300 0.265 0.000 1.046 227 R HN -0.110 nan 8.270 nan 0.000 0.493 228 A N 2.486 125.395 122.820 0.148 0.000 2.561 228 A HA 0.008 4.328 4.320 0.000 0.000 0.234 228 A C 0.072 177.526 177.584 -0.216 0.000 1.055 228 A CA -0.096 51.955 52.037 0.023 0.000 0.756 228 A CB 0.025 19.018 19.000 -0.012 0.000 0.986 228 A HN 0.793 nan 8.150 nan 0.000 0.505 229 K N 3.561 123.646 120.400 -0.524 0.000 2.412 229 K HA 0.241 4.561 4.320 0.000 0.000 0.281 229 K C -2.494 173.652 176.600 -0.757 0.000 1.027 229 K CA -1.197 54.323 56.287 -1.279 0.000 0.989 229 K CB 0.387 32.258 32.500 -1.048 0.000 0.935 229 K HN 0.422 nan 8.250 nan 0.000 0.475 230 P HA -0.040 nan 4.420 nan 0.000 0.244 230 P C 0.138 177.308 177.300 -0.217 0.000 1.723 230 P CA -0.255 62.631 63.100 -0.357 0.000 1.110 230 P CB -0.185 31.332 31.700 -0.305 0.000 1.972 231 V N -0.167 119.630 119.914 -0.195 0.000 3.083 231 V HA 0.364 4.484 4.120 0.000 0.000 0.306 231 V C 0.666 176.747 176.094 -0.021 0.000 1.077 231 V CA -0.451 61.758 62.300 -0.151 0.000 1.073 231 V CB 0.028 31.766 31.823 -0.142 0.000 1.081 231 V HN 0.146 nan 8.190 nan 0.000 0.474 232 T N 4.542 119.051 114.554 -0.075 0.000 2.933 232 T HA 0.345 4.695 4.350 0.000 0.000 0.306 232 T C 0.001 174.689 174.700 -0.020 0.000 1.045 232 T CA 0.639 62.700 62.100 -0.065 0.000 1.143 232 T CB -0.307 68.512 68.868 -0.081 0.000 1.003 232 T HN 1.093 nan 8.240 nan 0.000 0.540 233 Q N 1.435 121.240 119.800 0.008 0.000 2.756 233 Q HA 0.490 4.830 4.340 0.000 0.000 0.295 233 Q C -1.976 174.004 176.000 -0.034 0.000 0.903 233 Q CA -1.117 54.678 55.803 -0.012 0.000 0.768 233 Q CB 0.928 29.674 28.738 0.013 0.000 1.472 233 Q HN 0.328 nan 8.270 nan 0.000 0.416 234 I N 1.834 122.368 120.570 -0.060 0.000 2.354 234 I HA 0.470 4.640 4.170 0.000 0.000 0.292 234 I C -0.578 175.494 176.117 -0.075 0.000 0.989 234 I CA -0.938 60.314 61.300 -0.080 0.000 1.188 234 I CB 1.519 39.457 38.000 -0.103 0.000 1.342 234 I HN 0.505 nan 8.210 nan 0.000 0.457 235 V N 5.962 125.826 119.914 -0.083 0.000 2.448 235 V HA 0.568 4.688 4.120 0.000 0.000 0.295 235 V C 0.116 176.150 176.094 -0.100 0.000 1.025 235 V CA -0.299 61.950 62.300 -0.085 0.000 0.859 235 V CB 1.917 33.685 31.823 -0.091 0.000 0.988 235 V HN 0.857 nan 8.190 nan 0.000 0.431 236 S N 2.459 118.103 115.700 -0.094 0.000 2.634 236 S HA 0.960 5.431 4.470 0.000 0.000 0.296 236 S C -0.452 174.091 174.600 -0.095 0.000 1.104 236 S CA -0.517 57.618 58.200 -0.109 0.000 0.920 236 S CB 2.143 65.278 63.200 -0.108 0.000 1.111 236 S HN 1.135 nan 8.310 nan 0.000 0.493 237 A N 1.550 124.300 122.820 -0.117 0.000 2.486 237 A HA 0.778 5.098 4.320 0.000 0.000 0.300 237 A C -0.973 176.558 177.584 -0.087 0.000 1.048 237 A CA -0.779 51.199 52.037 -0.099 0.000 0.696 237 A CB 1.319 20.230 19.000 -0.148 0.000 1.278 237 A HN 0.825 nan 8.150 nan 0.000 0.405 238 E N 0.646 120.826 120.200 -0.033 0.000 2.433 238 E HA 0.851 5.201 4.350 0.000 0.000 0.273 238 E C -0.764 175.869 176.600 0.055 0.000 0.950 238 E CA -1.010 55.361 56.400 -0.048 0.000 0.796 238 E CB 2.237 31.863 29.700 -0.124 0.000 1.330 238 E HN 1.496 nan 8.360 nan 0.000 0.455 239 A N 0.741 123.598 122.820 0.063 0.000 2.574 239 A HA 0.516 4.836 4.320 0.000 0.000 0.297 239 A C -1.825 175.943 177.584 0.306 0.000 1.062 239 A CA -0.796 51.412 52.037 0.285 0.000 0.686 239 A CB 1.259 20.492 19.000 0.388 0.000 1.285 239 A HN 0.580 nan 8.150 nan 0.000 0.403 240 W N 1.152 122.618 121.300 0.276 0.000 2.509 240 W HA 0.547 5.207 4.660 0.000 0.000 0.351 240 W C 0.801 177.295 176.519 -0.042 0.000 1.107 240 W CA 0.069 57.532 57.345 0.197 0.000 1.264 240 W CB 1.920 31.439 29.460 0.098 0.000 1.312 240 W HN 1.107 nan 8.180 nan 0.000 0.608 241 G N 2.011 110.869 108.800 0.097 0.000 2.491 241 G HA2 0.239 4.199 3.960 0.000 0.000 0.238 241 G HA3 0.239 4.199 3.960 0.000 0.000 0.238 241 G C -0.697 173.846 174.900 -0.594 0.000 1.277 241 G CA -0.401 44.355 45.100 -0.575 0.000 0.851 241 G HN 0.420 nan 8.290 nan 0.000 0.573 242 R N 1.322 121.226 120.500 -0.994 0.000 2.480 242 R HA 0.540 4.880 4.340 0.000 0.000 0.306 242 R C -0.123 175.993 176.300 -0.307 0.000 0.958 242 R CA -0.715 55.131 56.100 -0.424 0.000 0.861 242 R CB 1.333 31.526 30.300 -0.178 0.000 1.171 242 R HN 0.620 nan 8.270 nan 0.000 0.445 243 A N 4.517 127.242 122.820 -0.158 0.000 2.404 243 A HA 0.157 4.477 4.320 0.000 0.000 0.273 243 A C -0.076 177.491 177.584 -0.028 0.000 1.144 243 A CA -0.625 51.359 52.037 -0.087 0.000 0.806 243 A CB 0.078 19.041 19.000 -0.063 0.000 1.080 243 A HN 0.887 nan 8.150 nan 0.000 0.509 244 D N 0.000 120.406 120.400 0.009 0.000 6.856 244 D HA 0.000 4.640 4.640 0.000 0.000 0.175 244 D CA 0.000 54.025 54.000 0.042 0.000 0.868 244 D CB 0.000 40.832 40.800 0.054 0.000 0.688 244 D HN 0.000 nan 8.370 nan 0.000 0.683