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 3h4p_1_M DATA FIRST_RESID 13 DATA SEQUENCE ITVFSPEGRL YQVEYAREAV RRGTTAIGIA CKDGVVLAVD RRITSKLVKI DATA SEQUENCE RSIEKIFQID DHVAAATSGL VADARVLIDR ARLEAQIYRL TYGEEISIEM DATA SEQUENCE LAKKICDIKQ AYTQHGGVRP FGVSLLIAGI DKNEARLFET DPSGALIEYK DATA SEQUENCE ATAIGSGRPV VMELLEKEYR DDITLDEGLE LAITALTKAN EDIKPENVDV DATA SEQUENCE CIITVKDAQF KKIPVEEIKK LIEKVKKKLN EE 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 13 I HA 0.000 nan 4.170 nan 0.000 0.288 13 I C 0.000 176.111 176.117 -0.010 0.000 1.063 13 I CA 0.000 61.289 61.300 -0.018 0.000 1.566 13 I CB 0.000 37.989 38.000 -0.018 0.000 1.214 14 T N 1.423 115.976 114.554 -0.003 0.000 3.412 14 T HA 0.538 4.888 4.350 -0.000 0.000 0.193 14 T C 0.425 175.149 174.700 0.039 0.000 0.810 14 T CA 1.060 63.170 62.100 0.018 0.000 1.910 14 T CB 0.624 69.507 68.868 0.025 0.000 1.974 14 T HN 0.190 nan 8.240 nan 0.000 0.443 15 V N -1.407 118.543 119.914 0.060 0.000 3.307 15 V HA 0.761 4.881 4.120 -0.000 0.000 0.283 15 V C -2.060 174.117 176.094 0.140 0.000 1.618 15 V CA -1.429 60.906 62.300 0.057 0.000 1.052 15 V CB 1.998 33.898 31.823 0.128 0.000 1.200 15 V HN 0.531 nan 8.190 nan 0.000 0.468 16 F N 1.115 121.003 119.950 -0.103 0.000 2.660 16 F HA 0.670 5.197 4.527 -0.000 0.000 0.320 16 F C 0.049 175.785 175.800 -0.106 0.000 1.099 16 F CA 0.503 58.469 58.000 -0.057 0.000 1.061 16 F CB 1.724 40.696 39.000 -0.048 0.000 1.300 16 F HN 1.256 nan 8.300 nan 0.000 0.479 17 S N 4.676 120.162 115.700 -0.357 0.000 2.598 17 S HA 0.441 4.911 4.470 -0.000 0.000 0.256 17 S C -2.221 172.429 174.600 0.083 0.000 1.350 17 S CA -0.523 57.634 58.200 -0.072 0.000 0.984 17 S CB 0.937 64.085 63.200 -0.087 0.000 0.930 17 S HN 0.479 nan 8.310 nan 0.000 0.577 18 P HA 0.306 nan 4.420 nan 0.000 0.258 18 P C -1.087 176.268 177.300 0.093 0.000 1.416 18 P CA 0.113 63.270 63.100 0.095 0.000 0.927 18 P CB -0.203 31.548 31.700 0.085 0.000 1.444 19 E N -1.790 118.466 120.200 0.092 0.000 2.312 19 E HA 0.362 4.712 4.350 -0.000 0.000 0.245 19 E C 0.529 177.158 176.600 0.049 0.000 1.121 19 E CA 0.019 56.464 56.400 0.074 0.000 0.562 19 E CB -0.867 28.864 29.700 0.051 0.000 1.042 19 E HN 0.085 nan 8.360 nan 0.000 0.426 20 G N 1.298 110.141 108.800 0.071 0.000 3.642 20 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.205 20 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.205 20 G C 0.659 175.513 174.900 -0.077 0.000 1.526 20 G CA -0.017 45.102 45.100 0.032 0.000 1.097 20 G HN 0.483 nan 8.290 nan 0.000 0.596 21 R N 0.029 120.453 120.500 -0.126 0.000 3.228 21 R HA 0.739 5.079 4.340 -0.000 0.000 0.219 21 R C 0.196 176.253 176.300 -0.404 0.000 1.071 21 R CA 0.435 56.418 56.100 -0.194 0.000 1.103 21 R CB 0.020 30.235 30.300 -0.141 0.000 0.854 21 R HN 0.530 nan 8.270 nan 0.000 0.479 22 L N 0.195 121.231 121.223 -0.311 0.000 2.493 22 L HA 0.255 4.595 4.340 -0.000 0.000 0.265 22 L C -0.400 176.424 176.870 -0.076 0.000 0.954 22 L CA -0.870 53.770 54.840 -0.334 0.000 0.844 22 L CB 1.228 43.100 42.059 -0.311 0.000 1.302 22 L HN 0.476 nan 8.230 nan 0.000 0.405 23 Y N 1.634 121.835 120.300 -0.165 0.000 2.037 23 Y HA -0.259 4.291 4.550 -0.000 0.000 0.151 23 Y C 2.136 178.078 175.900 0.069 0.000 0.777 23 Y CA 1.504 59.603 58.100 -0.002 0.000 0.699 23 Y CB -0.281 38.251 38.460 0.120 0.000 0.810 23 Y HN 0.608 nan 8.280 nan 0.000 0.674 24 Q N -0.107 119.920 119.800 0.379 0.000 2.084 24 Q HA -0.270 4.070 4.340 -0.000 0.000 0.215 24 Q C 2.343 178.447 176.000 0.174 0.000 1.020 24 Q CA 2.303 58.289 55.803 0.305 0.000 0.887 24 Q CB -1.425 27.423 28.738 0.184 0.000 0.975 24 Q HN 0.525 nan 8.270 nan 0.000 0.413 25 V N 1.047 121.012 119.914 0.086 0.000 2.258 25 V HA -0.371 3.748 4.120 -0.000 0.000 0.259 25 V C 2.262 178.354 176.094 -0.004 0.000 1.076 25 V CA 2.723 65.040 62.300 0.028 0.000 1.084 25 V CB -0.709 31.108 31.823 -0.010 0.000 0.706 25 V HN 0.465 nan 8.190 nan 0.000 0.461 26 E N -1.737 118.407 120.200 -0.094 0.000 2.072 26 E HA -0.185 4.165 4.350 -0.000 0.000 0.191 26 E C 2.144 178.662 176.600 -0.136 0.000 0.985 26 E CA 1.408 57.709 56.400 -0.165 0.000 0.801 26 E CB -0.220 29.303 29.700 -0.294 0.000 0.750 26 E HN 0.751 nan 8.360 nan 0.000 0.452 27 Y N 0.576 120.846 120.300 -0.050 0.000 2.193 27 Y HA -0.271 4.278 4.550 -0.000 0.000 0.285 27 Y C 2.290 178.182 175.900 -0.014 0.000 1.166 27 Y CA 1.167 59.241 58.100 -0.045 0.000 1.181 27 Y CB -0.753 37.674 38.460 -0.056 0.000 0.976 27 Y HN 0.083 nan 8.280 nan 0.000 0.520 28 A N 0.331 123.237 122.820 0.144 0.000 1.902 28 A HA -0.205 4.115 4.320 -0.000 0.000 0.217 28 A C 2.324 179.950 177.584 0.070 0.000 1.181 28 A CA 1.589 53.686 52.037 0.101 0.000 0.623 28 A CB -0.589 18.463 19.000 0.087 0.000 0.818 28 A HN 0.418 nan 8.150 nan 0.000 0.443 29 R N -0.146 120.378 120.500 0.041 0.000 2.112 29 R HA -0.200 4.140 4.340 -0.000 0.000 0.242 29 R C 2.058 178.377 176.300 0.031 0.000 1.137 29 R CA 1.652 57.769 56.100 0.027 0.000 0.944 29 R CB -0.666 29.633 30.300 -0.002 0.000 0.857 29 R HN 0.612 nan 8.270 nan 0.000 0.435 30 E N 0.611 120.828 120.200 0.028 0.000 2.108 30 E HA -0.269 4.081 4.350 -0.000 0.000 0.203 30 E C 2.057 178.681 176.600 0.040 0.000 1.022 30 E CA 1.569 57.989 56.400 0.032 0.000 0.823 30 E CB -0.302 29.427 29.700 0.050 0.000 0.744 30 E HN 0.439 nan 8.360 nan 0.000 0.456 31 A N 0.945 123.797 122.820 0.054 0.000 2.032 31 A HA -0.161 4.159 4.320 -0.000 0.000 0.221 31 A C 2.528 180.139 177.584 0.046 0.000 1.165 31 A CA 1.465 53.534 52.037 0.052 0.000 0.645 31 A CB -0.464 18.575 19.000 0.065 0.000 0.807 31 A HN 0.142 nan 8.150 nan 0.000 0.453 32 V N -0.663 119.277 119.914 0.044 0.000 2.379 32 V HA -0.118 4.002 4.120 -0.000 0.000 0.243 32 V C 2.494 178.603 176.094 0.025 0.000 1.035 32 V CA 1.740 64.063 62.300 0.038 0.000 1.035 32 V CB -0.631 31.218 31.823 0.043 0.000 0.673 32 V HN 0.631 nan 8.190 nan 0.000 0.457 33 R N -0.154 120.358 120.500 0.020 0.000 2.249 33 R HA -0.165 4.175 4.340 -0.000 0.000 0.230 33 R C 2.320 178.626 176.300 0.010 0.000 1.121 33 R CA 1.428 57.535 56.100 0.010 0.000 0.997 33 R CB -0.076 30.228 30.300 0.007 0.000 0.867 33 R HN 0.379 nan 8.270 nan 0.000 0.465 34 R N -0.538 119.972 120.500 0.016 0.000 2.156 34 R HA 0.073 4.413 4.340 -0.000 0.000 0.207 34 R C 0.991 177.299 176.300 0.014 0.000 1.040 34 R CA 0.611 56.719 56.100 0.015 0.000 1.013 34 R CB -0.001 30.311 30.300 0.020 0.000 0.931 34 R HN 0.202 nan 8.270 nan 0.000 0.465 35 G N -0.052 108.759 108.800 0.018 0.000 2.593 35 G HA2 -0.053 3.907 3.960 -0.000 0.000 0.279 35 G HA3 -0.053 3.907 3.960 -0.000 0.000 0.279 35 G C -0.197 174.708 174.900 0.009 0.000 1.329 35 G CA 0.084 45.195 45.100 0.018 0.000 1.036 35 G HN 0.383 nan 8.290 nan 0.000 0.555 36 T N -3.074 111.484 114.554 0.006 0.000 2.856 36 T HA 0.394 4.744 4.350 -0.000 0.000 0.306 36 T C 0.624 175.320 174.700 -0.008 0.000 1.062 36 T CA 0.346 62.444 62.100 -0.003 0.000 1.083 36 T CB 1.140 70.004 68.868 -0.007 0.000 0.984 36 T HN 0.700 nan 8.240 nan 0.000 0.542 37 T N 0.079 114.624 114.554 -0.014 0.000 2.909 37 T HA 0.590 4.940 4.350 -0.000 0.000 0.289 37 T C -0.481 174.203 174.700 -0.027 0.000 1.005 37 T CA -0.212 61.876 62.100 -0.021 0.000 1.084 37 T CB 0.151 69.005 68.868 -0.023 0.000 0.975 37 T HN 1.266 nan 8.240 nan 0.000 0.509 38 A N 4.300 127.100 122.820 -0.033 0.000 2.540 38 A HA 0.722 5.042 4.320 -0.000 0.000 0.297 38 A C -1.228 176.326 177.584 -0.050 0.000 1.056 38 A CA -0.724 51.291 52.037 -0.037 0.000 0.700 38 A CB 1.136 20.119 19.000 -0.028 0.000 1.280 38 A HN 0.847 nan 8.150 nan 0.000 0.398 39 I N 1.525 122.063 120.570 -0.053 0.000 2.533 39 I HA 0.633 4.803 4.170 -0.000 0.000 0.290 39 I C 0.418 176.499 176.117 -0.061 0.000 1.056 39 I CA -0.607 60.652 61.300 -0.069 0.000 1.057 39 I CB 2.613 40.575 38.000 -0.065 0.000 1.240 39 I HN 0.817 nan 8.210 nan 0.000 0.423 40 G N 6.581 115.335 108.800 -0.076 0.000 2.542 40 G HA2 0.829 4.788 3.960 -0.000 0.000 0.311 40 G HA3 0.829 4.788 3.960 -0.000 0.000 0.311 40 G C -1.174 173.676 174.900 -0.084 0.000 1.298 40 G CA -0.412 44.652 45.100 -0.060 0.000 0.973 40 G HN 0.451 nan 8.290 nan 0.000 0.487 41 I N 1.300 121.836 120.570 -0.058 0.000 2.533 41 I HA 0.572 4.742 4.170 -0.000 0.000 0.290 41 I C 0.616 176.720 176.117 -0.021 0.000 1.056 41 I CA -0.905 60.360 61.300 -0.058 0.000 1.057 41 I CB 2.182 40.179 38.000 -0.004 0.000 1.240 41 I HN 0.635 nan 8.210 nan 0.000 0.423 42 A N 4.201 127.006 122.820 -0.025 0.000 2.829 42 A HA 0.905 5.225 4.320 -0.000 0.000 0.248 42 A C 0.264 177.925 177.584 0.129 0.000 1.654 42 A CA 0.421 52.470 52.037 0.021 0.000 0.860 42 A CB 0.589 19.578 19.000 -0.020 0.000 1.696 42 A HN 1.215 nan 8.150 nan 0.000 0.576 43 C N -3.901 115.471 119.300 0.120 0.000 3.151 43 C HA 0.447 4.907 4.460 -0.000 0.000 0.267 43 C C 0.350 175.371 174.990 0.051 0.000 2.370 43 C CA 0.262 59.347 59.018 0.112 0.000 1.039 43 C CB 0.201 27.984 27.740 0.072 0.000 2.477 43 C HN 0.991 nan 8.230 nan 0.000 0.365 44 K N -0.017 120.396 120.400 0.023 0.000 2.608 44 K HA 0.253 4.573 4.320 -0.000 0.000 0.209 44 K C -0.060 176.544 176.600 0.007 0.000 1.369 44 K CA 0.606 56.899 56.287 0.011 0.000 1.029 44 K CB 0.300 32.798 32.500 -0.002 0.000 1.139 44 K HN 0.637 nan 8.250 nan 0.000 0.623 45 D N -0.254 120.151 120.400 0.007 0.000 2.479 45 D HA 0.238 4.877 4.640 -0.000 0.000 0.216 45 D C 0.650 176.954 176.300 0.007 0.000 1.110 45 D CA 0.748 54.750 54.000 0.004 0.000 0.841 45 D CB 1.660 42.458 40.800 -0.003 0.000 1.040 45 D HN 0.366 nan 8.370 nan 0.000 0.505 46 G N -0.618 108.189 108.800 0.011 0.000 2.491 46 G HA2 0.331 4.291 3.960 -0.000 0.000 0.183 46 G HA3 0.331 4.291 3.960 -0.000 0.000 0.183 46 G C -1.864 173.042 174.900 0.011 0.000 1.221 46 G CA 0.057 45.164 45.100 0.012 0.000 0.996 46 G HN 0.292 nan 8.290 nan 0.000 0.474 47 V N -0.905 119.012 119.914 0.006 0.000 3.023 47 V HA 0.692 4.811 4.120 -0.000 0.000 0.294 47 V C -1.501 174.589 176.094 -0.006 0.000 1.324 47 V CA -0.376 61.926 62.300 0.002 0.000 0.979 47 V CB 1.823 33.645 31.823 -0.002 0.000 1.093 47 V HN 1.359 nan 8.190 nan 0.000 0.434 48 V N 6.378 126.285 119.914 -0.011 0.000 2.808 48 V HA 0.657 4.777 4.120 -0.000 0.000 0.308 48 V C -1.130 174.952 176.094 -0.021 0.000 1.099 48 V CA -0.602 61.683 62.300 -0.024 0.000 0.920 48 V CB 1.788 33.589 31.823 -0.037 0.000 1.014 48 V HN 0.748 nan 8.190 nan 0.000 0.425 49 L N 3.144 124.356 121.223 -0.019 0.000 2.342 49 L HA 1.011 5.351 4.340 -0.000 0.000 0.271 49 L C 0.003 176.857 176.870 -0.027 0.000 1.008 49 L CA -0.227 54.604 54.840 -0.015 0.000 0.818 49 L CB 1.948 44.014 42.059 0.011 0.000 1.296 49 L HN 0.946 nan 8.230 nan 0.000 0.427 50 A N 2.384 125.185 122.820 -0.032 0.000 2.566 50 A HA 0.819 5.139 4.320 -0.000 0.000 0.297 50 A C -1.809 175.752 177.584 -0.040 0.000 1.059 50 A CA -0.546 51.469 52.037 -0.037 0.000 0.691 50 A CB 1.543 20.521 19.000 -0.036 0.000 1.282 50 A HN 0.386 nan 8.150 nan 0.000 0.401 51 V N 0.635 120.523 119.914 -0.044 0.000 2.789 51 V HA 0.560 4.679 4.120 -0.000 0.000 0.311 51 V C -0.817 175.253 176.094 -0.039 0.000 1.073 51 V CA -0.656 61.617 62.300 -0.045 0.000 0.921 51 V CB 2.074 33.862 31.823 -0.059 0.000 1.009 51 V HN 0.908 nan 8.190 nan 0.000 0.426 52 D N 2.966 123.346 120.400 -0.033 0.000 2.500 52 D HA 0.280 4.919 4.640 -0.000 0.000 0.219 52 D C 0.474 176.759 176.300 -0.025 0.000 1.137 52 D CA -0.392 53.592 54.000 -0.027 0.000 0.946 52 D CB 0.220 41.006 40.800 -0.024 0.000 1.022 52 D HN 0.466 nan 8.370 nan 0.000 0.518 53 R N 1.796 122.279 120.500 -0.028 0.000 2.698 53 R HA 0.194 4.534 4.340 -0.000 0.000 0.266 53 R C 0.684 176.974 176.300 -0.016 0.000 1.026 53 R CA 0.086 56.172 56.100 -0.023 0.000 1.102 53 R CB 0.671 30.956 30.300 -0.026 0.000 0.978 53 R HN 0.243 nan 8.270 nan 0.000 0.436 54 R N 2.752 123.245 120.500 -0.011 0.000 3.335 54 R HA 0.205 4.545 4.340 -0.000 0.000 0.337 54 R C -0.396 175.901 176.300 -0.005 0.000 1.283 54 R CA -0.237 55.858 56.100 -0.008 0.000 1.246 54 R CB 0.052 30.348 30.300 -0.006 0.000 1.464 54 R HN 0.564 nan 8.270 nan 0.000 0.607 55 I N 1.828 122.394 120.570 -0.006 0.000 2.725 55 I HA -0.110 4.060 4.170 -0.000 0.000 0.296 55 I C 1.814 177.930 176.117 -0.003 0.000 1.155 55 I CA 0.053 61.351 61.300 -0.004 0.000 1.450 55 I CB 0.147 38.144 38.000 -0.005 0.000 1.478 55 I HN 0.394 nan 8.210 nan 0.000 0.642 56 T N 1.380 115.933 114.554 -0.001 0.000 2.571 56 T HA -0.132 4.218 4.350 -0.000 0.000 0.255 56 T C 1.193 175.893 174.700 -0.001 0.000 1.100 56 T CA 0.727 62.826 62.100 -0.001 0.000 1.199 56 T CB -0.262 68.606 68.868 -0.000 0.000 0.870 56 T HN 0.525 nan 8.240 nan 0.000 0.399 57 S N 2.075 117.775 115.700 0.000 0.000 2.558 57 S HA 0.110 4.580 4.470 -0.000 0.000 0.288 57 S C 0.463 175.063 174.600 0.000 0.000 1.318 57 S CA -0.576 57.625 58.200 0.001 0.000 1.056 57 S CB 0.347 63.548 63.200 0.002 0.000 0.853 57 S HN 0.642 nan 8.310 nan 0.000 0.505 58 K N 3.981 124.381 120.400 0.000 0.000 2.500 58 K HA 0.326 4.646 4.320 -0.000 0.000 0.206 58 K C 0.314 176.914 176.600 0.001 0.000 1.034 58 K CA 0.130 56.417 56.287 -0.000 0.000 1.179 58 K CB -0.006 32.493 32.500 -0.001 0.000 0.884 58 K HN 0.382 nan 8.250 nan 0.000 0.493 59 L N 0.523 121.748 121.223 0.002 0.000 2.567 59 L HA 0.111 4.451 4.340 -0.000 0.000 0.225 59 L C -0.203 176.670 176.870 0.004 0.000 1.119 59 L CA 0.259 55.100 54.840 0.003 0.000 0.871 59 L CB 0.288 42.349 42.059 0.003 0.000 1.036 59 L HN 0.030 nan 8.230 nan 0.000 0.459 60 V N -0.568 119.348 119.914 0.003 0.000 2.311 60 V HA 0.227 4.347 4.120 -0.000 0.000 0.275 60 V C 0.610 176.706 176.094 0.004 0.000 1.022 60 V CA -1.432 60.871 62.300 0.005 0.000 0.830 60 V CB 0.761 32.587 31.823 0.005 0.000 1.012 60 V HN 0.130 nan 8.190 nan 0.000 0.452 61 K N 3.716 124.119 120.400 0.005 0.000 2.441 61 K HA 0.014 4.334 4.320 -0.000 0.000 0.273 61 K C 1.033 177.636 176.600 0.004 0.000 1.090 61 K CA 0.138 56.428 56.287 0.005 0.000 1.158 61 K CB 0.291 32.795 32.500 0.007 0.000 0.847 61 K HN 0.708 nan 8.250 nan 0.000 0.483 62 I N 4.196 124.767 120.570 0.001 0.000 2.850 62 I HA -0.246 3.924 4.170 -0.000 0.000 0.266 62 I C 1.679 177.795 176.117 -0.002 0.000 1.257 62 I CA 0.639 61.938 61.300 -0.002 0.000 1.465 62 I CB -0.263 37.734 38.000 -0.006 0.000 1.091 62 I HN 0.502 nan 8.210 nan 0.000 0.467 63 R N 0.513 121.015 120.500 0.003 0.000 2.275 63 R HA 0.027 4.367 4.340 -0.000 0.000 0.199 63 R C 2.180 178.488 176.300 0.012 0.000 0.989 63 R CA 1.033 57.137 56.100 0.006 0.000 1.016 63 R CB -0.816 29.491 30.300 0.011 0.000 0.918 63 R HN 0.465 nan 8.270 nan 0.000 0.473 64 S N 0.182 115.891 115.700 0.014 0.000 2.456 64 S HA 0.105 4.575 4.470 -0.000 0.000 0.224 64 S C 1.255 175.871 174.600 0.028 0.000 1.035 64 S CA -0.324 57.892 58.200 0.026 0.000 0.940 64 S CB -0.168 63.047 63.200 0.025 0.000 0.799 64 S HN 0.266 nan 8.310 nan 0.000 0.508 65 I N 3.036 123.612 120.570 0.010 0.000 2.624 65 I HA 0.071 4.241 4.170 -0.000 0.000 0.307 65 I C -0.401 175.695 176.117 -0.036 0.000 1.191 65 I CA 0.142 61.441 61.300 -0.001 0.000 1.708 65 I CB -0.228 37.766 38.000 -0.010 0.000 1.521 65 I HN 0.277 nan 8.210 nan 0.000 0.805 66 E N 6.071 126.259 120.200 -0.021 0.000 2.104 66 E HA 0.003 4.353 4.350 -0.000 0.000 0.278 66 E C 0.266 176.635 176.600 -0.385 0.000 1.127 66 E CA -0.142 56.159 56.400 -0.165 0.000 0.897 66 E CB 1.022 30.774 29.700 0.087 0.000 1.043 66 E HN 0.411 nan 8.360 nan 0.000 0.410 67 K N 2.591 122.736 120.400 -0.425 0.000 2.380 67 K HA 0.160 4.480 4.320 -0.000 0.000 0.198 67 K C -0.135 176.177 176.600 -0.481 0.000 1.070 67 K CA 0.147 56.214 56.287 -0.367 0.000 1.040 67 K CB 0.659 33.060 32.500 -0.166 0.000 0.903 67 K HN 0.421 nan 8.250 nan 0.000 0.549 68 I N -0.686 119.519 120.570 -0.609 0.000 2.533 68 I HA 0.486 4.656 4.170 -0.000 0.000 0.290 68 I C -1.155 174.635 176.117 -0.546 0.000 1.056 68 I CA -0.936 60.107 61.300 -0.428 0.000 1.057 68 I CB 0.920 38.842 38.000 -0.129 0.000 1.240 68 I HN -0.243 nan 8.210 nan 0.000 0.423 69 F N 3.373 123.316 119.950 -0.012 0.000 2.493 69 F HA 0.468 4.994 4.527 -0.000 0.000 0.329 69 F C 0.649 176.377 175.800 -0.121 0.000 1.126 69 F CA -0.582 57.382 58.000 -0.060 0.000 0.937 69 F CB 1.698 40.662 39.000 -0.059 0.000 1.146 69 F HN 0.564 nan 8.300 nan 0.000 0.442 70 Q N 3.021 122.781 119.800 -0.068 0.000 2.332 70 Q HA 0.261 4.601 4.340 -0.000 0.000 0.263 70 Q C 0.195 176.114 176.000 -0.135 0.000 0.979 70 Q CA 0.001 55.628 55.803 -0.292 0.000 0.885 70 Q CB 0.873 29.226 28.738 -0.642 0.000 1.218 70 Q HN 0.684 nan 8.270 nan 0.000 0.405 71 I N 1.442 121.934 120.570 -0.128 0.000 4.139 71 I HA 0.257 4.427 4.170 -0.000 0.000 0.320 71 I C 0.153 176.234 176.117 -0.060 0.000 1.290 71 I CA 0.484 61.737 61.300 -0.077 0.000 1.253 71 I CB 0.065 38.027 38.000 -0.063 0.000 1.122 71 I HN 0.603 nan 8.210 nan 0.000 0.421 72 D N -0.355 120.003 120.400 -0.070 0.000 2.738 72 D HA 0.120 4.759 4.640 -0.000 0.000 0.308 72 D C -0.466 175.867 176.300 0.055 0.000 1.311 72 D CA -0.343 53.679 54.000 0.036 0.000 0.799 72 D CB 1.036 41.937 40.800 0.168 0.000 1.332 72 D HN -0.249 nan 8.370 nan 0.000 0.441 73 D N -1.037 119.460 120.400 0.162 0.000 2.378 73 D HA -0.082 4.558 4.640 -0.000 0.000 0.222 73 D C 1.074 177.509 176.300 0.224 0.000 0.980 73 D CA 1.155 55.243 54.000 0.146 0.000 0.907 73 D CB 0.077 40.948 40.800 0.119 0.000 0.899 73 D HN 0.386 nan 8.370 nan 0.000 0.527 74 H N -2.363 116.733 119.070 0.042 0.000 3.398 74 H HA 0.366 4.922 4.556 -0.000 0.000 0.260 74 H C -0.481 174.887 175.328 0.067 0.000 1.189 74 H CA -0.072 56.014 56.048 0.063 0.000 1.145 74 H CB -0.026 29.765 29.762 0.049 0.000 1.599 74 H HN -0.111 nan 8.280 nan 0.000 0.615 75 V N 1.029 120.726 119.914 -0.361 0.000 2.891 75 V HA 0.729 4.849 4.120 -0.000 0.000 0.304 75 V C -0.682 175.316 176.094 -0.160 0.000 1.171 75 V CA -0.283 61.826 62.300 -0.318 0.000 0.943 75 V CB 1.602 33.094 31.823 -0.552 0.000 1.037 75 V HN 0.738 nan 8.190 nan 0.000 0.427 76 A N 3.068 125.856 122.820 -0.053 0.000 2.566 76 A HA 1.087 5.407 4.320 -0.000 0.000 0.292 76 A C -0.769 176.834 177.584 0.032 0.000 1.112 76 A CA -0.156 51.861 52.037 -0.033 0.000 0.707 76 A CB 2.154 21.119 19.000 -0.058 0.000 1.302 76 A HN 1.898 nan 8.150 nan 0.000 0.409 77 A N -0.426 122.426 122.820 0.053 0.000 2.498 77 A HA 0.911 5.231 4.320 -0.000 0.000 0.298 77 A C -0.362 177.270 177.584 0.080 0.000 1.075 77 A CA 0.003 52.084 52.037 0.074 0.000 0.714 77 A CB 1.423 20.468 19.000 0.074 0.000 1.299 77 A HN 2.452 nan 8.150 nan 0.000 0.407 78 A N 0.846 123.698 122.820 0.053 0.000 2.330 78 A HA 0.795 5.115 4.320 -0.000 0.000 0.327 78 A C 0.395 178.001 177.584 0.036 0.000 1.155 78 A CA 0.118 52.158 52.037 0.005 0.000 0.803 78 A CB 0.473 19.463 19.000 -0.016 0.000 1.208 78 A HN 1.633 nan 8.150 nan 0.000 0.477 79 T N -0.870 113.699 114.554 0.025 0.000 2.847 79 T HA 0.715 5.065 4.350 -0.000 0.000 0.279 79 T C 0.117 174.838 174.700 0.035 0.000 0.984 79 T CA -0.290 61.856 62.100 0.077 0.000 0.988 79 T CB 1.370 70.348 68.868 0.184 0.000 1.040 79 T HN 1.513 nan 8.240 nan 0.000 0.528 80 S N -0.116 115.614 115.700 0.050 0.000 2.388 80 S HA 0.576 5.046 4.470 -0.000 0.000 0.279 80 S C -0.311 174.316 174.600 0.045 0.000 0.987 80 S CA 0.143 58.364 58.200 0.035 0.000 0.993 80 S CB -0.017 63.194 63.200 0.019 0.000 1.207 80 S HN 1.900 nan 8.310 nan 0.000 0.425 81 G N 2.905 111.733 108.800 0.046 0.000 2.332 81 G HA2 0.201 4.161 3.960 -0.000 0.000 0.265 81 G HA3 0.201 4.161 3.960 -0.000 0.000 0.265 81 G C -1.590 173.343 174.900 0.055 0.000 1.329 81 G CA -0.363 44.770 45.100 0.055 0.000 0.949 81 G HN 1.304 nan 8.290 nan 0.000 0.476 82 L N 0.194 121.454 121.223 0.062 0.000 2.397 82 L HA 0.572 4.912 4.340 -0.000 0.000 0.271 82 L C 1.568 178.472 176.870 0.057 0.000 1.148 82 L CA -0.435 54.439 54.840 0.057 0.000 0.825 82 L CB 0.442 42.537 42.059 0.061 0.000 1.117 82 L HN 0.418 nan 8.230 nan 0.000 0.456 83 V N 2.873 122.820 119.914 0.055 0.000 3.041 83 V HA -0.151 3.969 4.120 -0.000 0.000 0.260 83 V C 2.598 178.713 176.094 0.034 0.000 1.105 83 V CA 1.604 63.941 62.300 0.062 0.000 1.125 83 V CB 0.084 31.952 31.823 0.076 0.000 0.730 83 V HN 1.061 nan 8.190 nan 0.000 0.479 84 A N 0.522 123.360 122.820 0.031 0.000 1.859 84 A HA -0.285 4.035 4.320 -0.000 0.000 0.218 84 A C 1.687 179.264 177.584 -0.011 0.000 1.209 84 A CA 2.434 54.483 52.037 0.019 0.000 0.639 84 A CB -0.674 18.350 19.000 0.041 0.000 0.835 84 A HN 0.554 nan 8.150 nan 0.000 0.450 85 D N -0.677 119.725 120.400 0.003 0.000 2.325 85 D HA 0.434 5.074 4.640 -0.000 0.000 0.234 85 D C 1.319 177.553 176.300 -0.110 0.000 1.122 85 D CA 0.747 54.708 54.000 -0.065 0.000 0.850 85 D CB 0.157 40.988 40.800 0.053 0.000 0.921 85 D HN 0.453 nan 8.370 nan 0.000 0.513 86 A N 0.408 123.195 122.820 -0.055 0.000 1.922 86 A HA 0.036 4.356 4.320 -0.000 0.000 0.216 86 A C 2.080 179.558 177.584 -0.176 0.000 1.370 86 A CA 0.222 52.242 52.037 -0.029 0.000 0.627 86 A CB -0.091 18.987 19.000 0.130 0.000 1.060 86 A HN -0.011 nan 8.150 nan 0.000 0.487 87 R N -0.045 120.332 120.500 -0.204 0.000 2.179 87 R HA -0.256 4.084 4.340 -0.000 0.000 0.238 87 R C 2.137 178.238 176.300 -0.331 0.000 1.119 87 R CA 2.783 58.661 56.100 -0.369 0.000 0.915 87 R CB -1.350 28.816 30.300 -0.223 0.000 0.870 87 R HN 0.553 nan 8.270 nan 0.000 0.432 88 V N -0.317 119.448 119.914 -0.249 0.000 2.277 88 V HA -0.298 3.822 4.120 -0.000 0.000 0.255 88 V C 2.266 178.164 176.094 -0.326 0.000 1.074 88 V CA 2.179 64.324 62.300 -0.258 0.000 1.058 88 V CB -0.950 30.730 31.823 -0.238 0.000 0.656 88 V HN 0.183 nan 8.190 nan 0.000 0.449 89 L N 0.389 121.373 121.223 -0.398 0.000 2.083 89 L HA -0.064 4.276 4.340 -0.000 0.000 0.209 89 L C 2.370 179.078 176.870 -0.271 0.000 1.083 89 L CA 2.502 57.108 54.840 -0.391 0.000 0.752 89 L CB -0.751 41.067 42.059 -0.402 0.000 0.899 89 L HN 0.683 nan 8.230 nan 0.000 0.433 90 I N -3.245 117.149 120.570 -0.294 0.000 2.296 90 I HA -0.044 4.125 4.170 -0.000 0.000 0.242 90 I C 1.402 177.375 176.117 -0.240 0.000 1.087 90 I CA 1.242 62.380 61.300 -0.270 0.000 1.393 90 I CB -0.710 37.064 38.000 -0.378 0.000 1.093 90 I HN -0.068 nan 8.210 nan 0.000 0.421 91 D N 0.630 120.866 120.400 -0.274 0.000 2.389 91 D HA -0.096 4.543 4.640 -0.000 0.000 0.250 91 D C 1.689 177.901 176.300 -0.147 0.000 1.136 91 D CA 0.597 54.482 54.000 -0.191 0.000 0.945 91 D CB -0.083 40.608 40.800 -0.182 0.000 0.890 91 D HN 0.464 nan 8.370 nan 0.000 0.525 92 R N -0.621 119.786 120.500 -0.155 0.000 2.650 92 R HA 0.307 4.647 4.340 -0.000 0.000 0.212 92 R C 1.571 177.810 176.300 -0.102 0.000 0.904 92 R CA 0.803 56.830 56.100 -0.123 0.000 1.021 92 R CB -0.380 29.830 30.300 -0.151 0.000 1.519 92 R HN -0.100 nan 8.270 nan 0.000 0.639 93 A N 1.553 124.302 122.820 -0.118 0.000 1.835 93 A HA -0.089 4.231 4.320 -0.000 0.000 0.215 93 A C 1.994 179.540 177.584 -0.064 0.000 1.199 93 A CA 1.651 53.637 52.037 -0.085 0.000 0.615 93 A CB -0.636 18.312 19.000 -0.088 0.000 0.838 93 A HN 0.350 nan 8.150 nan 0.000 0.444 94 R N -1.335 119.119 120.500 -0.077 0.000 2.174 94 R HA -0.216 4.123 4.340 -0.000 0.000 0.253 94 R C 1.949 178.230 176.300 -0.032 0.000 1.165 94 R CA 1.581 57.647 56.100 -0.056 0.000 0.984 94 R CB -0.550 29.704 30.300 -0.077 0.000 0.873 94 R HN 0.480 nan 8.270 nan 0.000 0.456 95 L N 0.382 121.581 121.223 -0.040 0.000 2.022 95 L HA -0.087 4.253 4.340 -0.000 0.000 0.204 95 L C 2.060 178.934 176.870 0.006 0.000 1.076 95 L CA 1.700 56.529 54.840 -0.019 0.000 0.749 95 L CB -0.448 41.593 42.059 -0.030 0.000 0.903 95 L HN -0.054 nan 8.230 nan 0.000 0.439 96 E N -0.629 119.571 120.200 -0.000 0.000 2.284 96 E HA -0.237 4.113 4.350 -0.000 0.000 0.200 96 E C 1.969 178.607 176.600 0.062 0.000 1.008 96 E CA 1.194 57.610 56.400 0.027 0.000 0.829 96 E CB -0.117 29.586 29.700 0.006 0.000 0.744 96 E HN 0.544 nan 8.360 nan 0.000 0.491 97 A N -0.276 122.569 122.820 0.043 0.000 1.930 97 A HA -0.104 4.216 4.320 -0.000 0.000 0.215 97 A C 1.944 179.604 177.584 0.125 0.000 1.176 97 A CA 0.902 52.978 52.037 0.066 0.000 0.632 97 A CB -0.097 18.922 19.000 0.031 0.000 0.819 97 A HN 0.127 nan 8.150 nan 0.000 0.445 98 Q N -0.466 119.389 119.800 0.091 0.000 2.302 98 Q HA 0.148 4.487 4.340 -0.000 0.000 0.202 98 Q C 2.018 178.076 176.000 0.096 0.000 0.936 98 Q CA 0.376 56.233 55.803 0.090 0.000 0.886 98 Q CB -0.214 28.553 28.738 0.049 0.000 0.986 98 Q HN 0.714 nan 8.270 nan 0.000 0.487 99 I N 0.241 120.868 120.570 0.095 0.000 2.076 99 I HA -0.369 3.801 4.170 -0.000 0.000 0.237 99 I C 2.295 178.494 176.117 0.137 0.000 1.059 99 I CA 1.704 63.057 61.300 0.089 0.000 1.317 99 I CB -0.489 37.562 38.000 0.086 0.000 1.037 99 I HN 0.155 nan 8.210 nan 0.000 0.398 100 Y N 1.628 121.980 120.300 0.087 0.000 2.030 100 Y HA -0.372 4.177 4.550 -0.000 0.000 0.272 100 Y C 2.771 178.782 175.900 0.185 0.000 1.185 100 Y CA 2.132 60.333 58.100 0.168 0.000 1.120 100 Y CB -0.421 38.114 38.460 0.124 0.000 0.955 100 Y HN 0.023 nan 8.280 nan 0.000 0.495 101 R N 0.469 121.156 120.500 0.312 0.000 2.303 101 R HA -0.163 4.177 4.340 -0.000 0.000 0.225 101 R C 2.104 178.442 176.300 0.063 0.000 1.114 101 R CA 1.383 57.599 56.100 0.193 0.000 1.007 101 R CB -0.410 29.996 30.300 0.176 0.000 0.861 101 R HN 0.654 nan 8.270 nan 0.000 0.471 102 L N -0.435 120.805 121.223 0.029 0.000 2.470 102 L HA 0.104 4.443 4.340 -0.000 0.000 0.219 102 L C 0.967 177.785 176.870 -0.086 0.000 1.071 102 L CA 0.879 55.709 54.840 -0.017 0.000 0.850 102 L CB 0.398 42.452 42.059 -0.009 0.000 1.040 102 L HN 0.060 nan 8.230 nan 0.000 0.475 103 T N -3.482 110.981 114.554 -0.152 0.000 3.287 103 T HA 0.248 4.598 4.350 -0.000 0.000 0.253 103 T C 0.117 174.425 174.700 -0.652 0.000 0.975 103 T CA -0.143 61.750 62.100 -0.346 0.000 0.912 103 T CB -0.108 68.539 68.868 -0.369 0.000 1.071 103 T HN 0.470 nan 8.240 nan 0.000 0.578 104 Y N -0.562 119.597 120.300 -0.236 0.000 2.731 104 Y HA 0.408 4.958 4.550 -0.000 0.000 0.273 104 Y C 1.969 177.782 175.900 -0.145 0.000 1.065 104 Y CA -0.037 57.916 58.100 -0.244 0.000 1.118 104 Y CB -0.012 38.169 38.460 -0.465 0.000 1.392 104 Y HN 0.325 nan 8.280 nan 0.000 0.528 105 G N 0.551 109.381 108.800 0.050 0.000 2.254 105 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.225 105 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.225 105 G C 0.017 174.953 174.900 0.059 0.000 1.003 105 G CA 0.012 45.136 45.100 0.040 0.000 0.622 105 G HN 0.254 nan 8.290 nan 0.000 0.507 106 E N 1.855 122.106 120.200 0.086 0.000 2.265 106 E HA 0.295 4.645 4.350 -0.000 0.000 0.272 106 E C 0.142 176.863 176.600 0.202 0.000 1.067 106 E CA -0.249 56.227 56.400 0.127 0.000 0.900 106 E CB 0.420 30.214 29.700 0.157 0.000 1.017 106 E HN 0.492 nan 8.360 nan 0.000 0.431 107 E N 2.587 122.808 120.200 0.036 0.000 2.820 107 E HA -0.134 4.216 4.350 -0.000 0.000 0.251 107 E C 0.225 176.846 176.600 0.035 0.000 0.944 107 E CA 0.232 56.572 56.400 -0.100 0.000 0.955 107 E CB 0.333 29.730 29.700 -0.505 0.000 0.904 107 E HN 0.459 nan 8.360 nan 0.000 0.513 108 I N 2.845 123.485 120.570 0.117 0.000 2.710 108 I HA -0.073 4.097 4.170 -0.000 0.000 0.286 108 I C 0.429 176.481 176.117 -0.109 0.000 1.181 108 I CA 0.258 61.411 61.300 -0.244 0.000 1.430 108 I CB 0.743 38.504 38.000 -0.398 0.000 1.367 108 I HN 0.355 nan 8.210 nan 0.000 0.577 109 S N 6.513 122.055 115.700 -0.264 0.000 2.537 109 S HA 0.136 4.606 4.470 -0.000 0.000 0.286 109 S C 1.243 175.792 174.600 -0.085 0.000 1.299 109 S CA -0.406 57.737 58.200 -0.094 0.000 1.067 109 S CB 0.403 63.538 63.200 -0.108 0.000 0.864 109 S HN 0.615 nan 8.310 nan 0.000 0.494 110 I N 3.813 124.395 120.570 0.020 0.000 2.163 110 I HA -0.183 3.987 4.170 -0.000 0.000 0.243 110 I C 2.573 178.652 176.117 -0.064 0.000 1.085 110 I CA 1.738 63.057 61.300 0.031 0.000 1.347 110 I CB -0.504 37.604 38.000 0.181 0.000 1.044 110 I HN 0.791 nan 8.210 nan 0.000 0.408 111 E N 0.837 121.002 120.200 -0.057 0.000 2.118 111 E HA -0.254 4.096 4.350 -0.000 0.000 0.195 111 E C 2.233 178.659 176.600 -0.291 0.000 0.992 111 E CA 1.415 57.644 56.400 -0.285 0.000 0.804 111 E CB 0.120 29.756 29.700 -0.106 0.000 0.741 111 E HN 0.293 nan 8.360 nan 0.000 0.458 112 M N 0.028 119.504 119.600 -0.207 0.000 2.334 112 M HA -0.017 4.462 4.480 -0.000 0.000 0.266 112 M C 2.103 178.281 176.300 -0.204 0.000 1.082 112 M CA 0.567 55.745 55.300 -0.204 0.000 1.141 112 M CB -0.783 31.670 32.600 -0.245 0.000 1.380 112 M HN 0.231 nan 8.290 nan 0.000 0.440 113 L N 0.798 121.895 121.223 -0.209 0.000 2.005 113 L HA -0.012 4.328 4.340 -0.000 0.000 0.207 113 L C 2.397 179.177 176.870 -0.150 0.000 1.072 113 L CA 2.214 56.959 54.840 -0.159 0.000 0.744 113 L CB -1.298 40.684 42.059 -0.128 0.000 0.895 113 L HN 0.228 nan 8.230 nan 0.000 0.433 114 A N -0.044 122.651 122.820 -0.209 0.000 1.852 114 A HA -0.308 4.012 4.320 -0.000 0.000 0.217 114 A C 2.203 179.665 177.584 -0.203 0.000 1.215 114 A CA 2.413 54.298 52.037 -0.254 0.000 0.641 114 A CB -0.859 17.799 19.000 -0.569 0.000 0.838 114 A HN 0.536 nan 8.150 nan 0.000 0.450 115 K N -0.780 119.483 120.400 -0.229 0.000 2.589 115 K HA -0.132 4.188 4.320 -0.000 0.000 0.195 115 K C 1.668 178.215 176.600 -0.088 0.000 1.040 115 K CA 1.211 57.409 56.287 -0.150 0.000 0.950 115 K CB -0.024 32.392 32.500 -0.141 0.000 0.781 115 K HN 0.388 nan 8.250 nan 0.000 0.486 116 K N 1.693 122.042 120.400 -0.086 0.000 2.107 116 K HA -0.005 4.315 4.320 -0.000 0.000 0.211 116 K C 1.786 178.366 176.600 -0.034 0.000 1.024 116 K CA 0.523 56.781 56.287 -0.048 0.000 0.953 116 K CB -0.219 32.253 32.500 -0.046 0.000 0.831 116 K HN 0.039 nan 8.250 nan 0.000 0.454 117 I N 0.275 120.818 120.570 -0.043 0.000 2.850 117 I HA -0.165 4.005 4.170 -0.000 0.000 0.266 117 I C 1.764 177.878 176.117 -0.004 0.000 1.257 117 I CA 1.333 62.612 61.300 -0.033 0.000 1.465 117 I CB -1.713 36.254 38.000 -0.056 0.000 1.091 117 I HN 0.237 nan 8.210 nan 0.000 0.467 118 C N 1.373 120.663 119.300 -0.016 0.000 2.563 118 C HA 0.039 4.499 4.460 -0.000 0.000 0.268 118 C C 2.181 177.180 174.990 0.015 0.000 1.365 118 C CA 0.411 59.431 59.018 0.003 0.000 1.754 118 C CB -0.954 26.770 27.740 -0.027 0.000 1.932 118 C HN 0.506 nan 8.230 nan 0.000 0.536 119 D N 0.859 121.263 120.400 0.007 0.000 2.149 119 D HA 0.013 4.653 4.640 -0.000 0.000 0.206 119 D C 1.987 178.311 176.300 0.039 0.000 0.967 119 D CA 1.065 55.077 54.000 0.020 0.000 0.848 119 D CB -0.340 40.466 40.800 0.011 0.000 0.998 119 D HN 0.435 nan 8.370 nan 0.000 0.474 120 I N 1.004 121.595 120.570 0.035 0.000 2.074 120 I HA -0.364 3.806 4.170 -0.000 0.000 0.238 120 I C 2.390 178.551 176.117 0.073 0.000 1.037 120 I CA 1.405 62.734 61.300 0.047 0.000 1.301 120 I CB -0.328 37.687 38.000 0.026 0.000 1.016 120 I HN -0.042 nan 8.210 nan 0.000 0.400 121 K N 0.327 120.797 120.400 0.116 0.000 2.127 121 K HA -0.290 4.030 4.320 -0.000 0.000 0.208 121 K C 2.281 178.905 176.600 0.040 0.000 1.047 121 K CA 1.662 58.021 56.287 0.120 0.000 0.927 121 K CB -0.177 32.435 32.500 0.186 0.000 0.716 121 K HN 0.300 nan 8.250 nan 0.000 0.450 122 Q N 0.308 120.146 119.800 0.063 0.000 1.993 122 Q HA -0.160 4.180 4.340 -0.000 0.000 0.202 122 Q C 2.012 178.071 176.000 0.099 0.000 0.984 122 Q CA 1.996 57.840 55.803 0.069 0.000 0.837 122 Q CB -0.408 28.368 28.738 0.063 0.000 0.902 122 Q HN 0.360 nan 8.270 nan 0.000 0.423 123 A N 0.090 122.973 122.820 0.105 0.000 1.958 123 A HA -0.226 4.094 4.320 -0.000 0.000 0.221 123 A C 1.914 179.587 177.584 0.148 0.000 1.178 123 A CA 1.639 53.740 52.037 0.108 0.000 0.642 123 A CB -1.289 17.724 19.000 0.021 0.000 0.816 123 A HN 0.616 nan 8.150 nan 0.000 0.453 124 Y N -0.090 120.139 120.300 -0.118 0.000 2.632 124 Y HA -0.086 4.464 4.550 -0.000 0.000 0.301 124 Y C 2.382 178.205 175.900 -0.128 0.000 1.172 124 Y CA 0.845 58.825 58.100 -0.201 0.000 1.328 124 Y CB 0.029 38.166 38.460 -0.539 0.000 1.016 124 Y HN 0.356 nan 8.280 nan 0.000 0.529 125 T N -0.831 113.773 114.554 0.085 0.000 2.983 125 T HA -0.126 4.224 4.350 -0.000 0.000 0.250 125 T C 1.265 176.020 174.700 0.092 0.000 1.037 125 T CA 0.892 63.033 62.100 0.067 0.000 1.142 125 T CB 0.010 68.922 68.868 0.075 0.000 0.876 125 T HN 0.423 nan 8.240 nan 0.000 0.455 126 Q N 0.583 120.474 119.800 0.152 0.000 2.206 126 Q HA 0.317 4.657 4.340 -0.000 0.000 0.265 126 Q C -0.823 175.183 176.000 0.010 0.000 0.866 126 Q CA -0.344 55.520 55.803 0.100 0.000 1.073 126 Q CB -0.041 28.742 28.738 0.075 0.000 1.165 126 Q HN 0.415 nan 8.270 nan 0.000 0.465 127 H N -0.590 118.455 119.070 -0.042 0.000 2.821 127 H HA 0.517 5.072 4.556 -0.000 0.000 0.373 127 H C -0.121 175.156 175.328 -0.084 0.000 1.165 127 H CA -0.308 55.702 56.048 -0.063 0.000 1.154 127 H CB 1.915 31.629 29.762 -0.081 0.000 1.765 127 H HN 0.399 nan 8.280 nan 0.000 0.549 128 G N 0.533 109.345 108.800 0.021 0.000 2.202 128 G HA2 0.336 4.295 3.960 -0.000 0.000 0.251 128 G HA3 0.336 4.295 3.960 -0.000 0.000 0.251 128 G C 0.650 175.532 174.900 -0.031 0.000 1.219 128 G CA 0.377 45.470 45.100 -0.012 0.000 0.943 128 G HN 1.074 nan 8.290 nan 0.000 0.465 129 G N -0.344 108.431 108.800 -0.043 0.000 2.422 129 G HA2 0.209 4.169 3.960 -0.000 0.000 0.290 129 G HA3 0.209 4.169 3.960 -0.000 0.000 0.290 129 G C -0.155 174.678 174.900 -0.111 0.000 1.059 129 G CA 0.332 45.398 45.100 -0.056 0.000 1.242 129 G HN 2.047 nan 8.290 nan 0.000 0.520 130 V N 1.846 121.680 119.914 -0.135 0.000 3.022 130 V HA 0.691 4.811 4.120 -0.000 0.000 0.272 130 V C -0.178 175.819 176.094 -0.161 0.000 1.584 130 V CA -0.421 61.752 62.300 -0.211 0.000 0.974 130 V CB 1.641 33.157 31.823 -0.511 0.000 1.219 130 V HN 1.342 nan 8.190 nan 0.000 0.450 131 R N 5.573 126.024 120.500 -0.082 0.000 2.297 131 R HA 0.713 5.053 4.340 -0.000 0.000 0.308 131 R C -2.664 173.615 176.300 -0.036 0.000 1.029 131 R CA -1.578 54.509 56.100 -0.021 0.000 0.929 131 R CB 0.876 31.196 30.300 0.033 0.000 1.046 131 R HN 0.450 nan 8.270 nan 0.000 0.461 132 P HA -0.145 nan 4.420 nan 0.000 0.271 132 P C -0.895 176.329 177.300 -0.126 0.000 1.228 132 P CA 0.333 63.339 63.100 -0.157 0.000 0.797 132 P CB 0.298 31.975 31.700 -0.039 0.000 0.914 133 F N -0.666 119.357 119.950 0.122 0.000 2.396 133 F HA 0.333 4.859 4.527 -0.000 0.000 0.343 133 F C 1.776 177.612 175.800 0.059 0.000 1.104 133 F CA -0.532 57.509 58.000 0.069 0.000 1.161 133 F CB 0.473 39.476 39.000 0.005 0.000 1.146 133 F HN 0.260 nan 8.300 nan 0.000 0.522 134 G N 2.504 111.449 108.800 0.243 0.000 3.392 134 G HA2 0.322 4.281 3.960 -0.000 0.000 0.247 134 G HA3 0.322 4.281 3.960 -0.000 0.000 0.247 134 G C -0.702 174.275 174.900 0.129 0.000 1.161 134 G CA 0.039 45.230 45.100 0.151 0.000 1.739 134 G HN 0.499 nan 8.290 nan 0.000 0.619 135 V N -1.178 118.825 119.914 0.148 0.000 2.841 135 V HA 0.811 4.930 4.120 -0.000 0.000 0.310 135 V C -0.838 175.316 176.094 0.100 0.000 1.090 135 V CA -0.659 61.706 62.300 0.109 0.000 0.930 135 V CB 2.331 34.206 31.823 0.088 0.000 1.014 135 V HN 0.101 nan 8.190 nan 0.000 0.425 136 S N 5.717 121.464 115.700 0.078 0.000 2.537 136 S HA 0.863 5.333 4.470 -0.000 0.000 0.301 136 S C -0.813 173.828 174.600 0.069 0.000 1.092 136 S CA -0.556 57.689 58.200 0.074 0.000 1.048 136 S CB 1.433 64.671 63.200 0.064 0.000 1.053 136 S HN 0.726 nan 8.310 nan 0.000 0.501 137 L N 2.486 123.754 121.223 0.076 0.000 2.388 137 L HA 0.612 4.952 4.340 -0.000 0.000 0.264 137 L C -1.235 175.688 176.870 0.088 0.000 0.998 137 L CA -0.665 54.220 54.840 0.076 0.000 0.817 137 L CB 1.604 43.704 42.059 0.069 0.000 1.338 137 L HN 0.402 nan 8.230 nan 0.000 0.414 138 L N 4.125 125.395 121.223 0.079 0.000 2.353 138 L HA 0.525 4.865 4.340 -0.000 0.000 0.270 138 L C -0.959 175.964 176.870 0.088 0.000 1.003 138 L CA -0.263 54.628 54.840 0.085 0.000 0.862 138 L CB 1.214 43.299 42.059 0.044 0.000 1.221 138 L HN 0.445 nan 8.230 nan 0.000 0.430 139 I N 2.782 123.430 120.570 0.130 0.000 2.330 139 I HA 0.730 4.899 4.170 -0.000 0.000 0.289 139 I C 0.214 176.414 176.117 0.139 0.000 1.001 139 I CA -0.156 61.218 61.300 0.124 0.000 1.193 139 I CB 1.612 39.691 38.000 0.133 0.000 1.345 139 I HN 0.559 nan 8.210 nan 0.000 0.461 140 A N 4.272 127.133 122.820 0.069 0.000 2.515 140 A HA 1.032 5.352 4.320 -0.000 0.000 0.296 140 A C -0.227 177.366 177.584 0.016 0.000 1.094 140 A CA -0.215 51.840 52.037 0.029 0.000 0.718 140 A CB 1.891 20.885 19.000 -0.010 0.000 1.307 140 A HN 0.870 nan 8.150 nan 0.000 0.408 141 G N -0.685 108.118 108.800 0.005 0.000 2.450 141 G HA2 0.480 4.440 3.960 -0.000 0.000 0.273 141 G HA3 0.480 4.440 3.960 -0.000 0.000 0.273 141 G C -1.914 173.005 174.900 0.031 0.000 1.221 141 G CA -0.404 44.692 45.100 -0.007 0.000 0.900 141 G HN 0.681 nan 8.290 nan 0.000 0.483 142 I N 1.933 122.547 120.570 0.073 0.000 2.428 142 I HA 0.314 4.484 4.170 -0.000 0.000 0.279 142 I C -1.096 175.128 176.117 0.178 0.000 1.040 142 I CA -0.829 60.543 61.300 0.119 0.000 1.171 142 I CB 0.880 38.959 38.000 0.130 0.000 1.312 142 I HN 0.357 nan 8.210 nan 0.000 0.470 143 D N 7.464 127.939 120.400 0.124 0.000 2.517 143 D HA 0.138 4.778 4.640 -0.000 0.000 0.220 143 D C 0.012 176.362 176.300 0.083 0.000 1.158 143 D CA -0.054 54.020 54.000 0.122 0.000 0.992 143 D CB 0.176 41.039 40.800 0.105 0.000 1.058 143 D HN 0.310 nan 8.370 nan 0.000 0.516 144 K N 3.178 123.625 120.400 0.078 0.000 5.294 144 K HA -0.275 4.045 4.320 -0.000 0.000 0.344 144 K C 0.358 176.984 176.600 0.044 0.000 0.909 144 K CA 0.247 56.563 56.287 0.049 0.000 1.081 144 K CB -0.622 31.899 32.500 0.036 0.000 1.814 144 K HN 0.473 nan 8.250 nan 0.000 0.407 145 N N -0.938 117.789 118.700 0.045 0.000 2.922 145 N HA -0.234 4.506 4.740 -0.000 0.000 0.224 145 N C 0.108 175.639 175.510 0.035 0.000 0.833 145 N CA 2.129 55.201 53.050 0.036 0.000 1.103 145 N CB -0.563 37.940 38.487 0.027 0.000 1.000 145 N HN 0.764 nan 8.380 nan 0.000 0.621 146 E N 1.035 121.259 120.200 0.040 0.000 2.105 146 E HA 0.587 4.937 4.350 -0.000 0.000 0.285 146 E C -0.638 175.981 176.600 0.032 0.000 1.055 146 E CA -0.169 56.251 56.400 0.033 0.000 0.843 146 E CB 0.494 30.215 29.700 0.036 0.000 1.067 146 E HN 0.340 nan 8.360 nan 0.000 0.398 147 A N 6.031 128.862 122.820 0.018 0.000 2.252 147 A HA 0.643 4.963 4.320 -0.000 0.000 0.309 147 A C -0.314 177.250 177.584 -0.033 0.000 1.285 147 A CA -0.528 51.512 52.037 0.006 0.000 0.900 147 A CB 0.376 19.383 19.000 0.013 0.000 1.157 147 A HN 0.702 nan 8.150 nan 0.000 0.536 148 R N 0.775 121.232 120.500 -0.072 0.000 2.855 148 R HA 0.744 5.084 4.340 -0.000 0.000 0.266 148 R C -1.758 174.371 176.300 -0.285 0.000 1.034 148 R CA -0.884 55.094 56.100 -0.204 0.000 0.944 148 R CB 2.038 32.170 30.300 -0.279 0.000 1.219 148 R HN 0.617 nan 8.270 nan 0.000 0.474 149 L N 0.680 121.611 121.223 -0.487 0.000 2.431 149 L HA 0.650 4.990 4.340 -0.000 0.000 0.266 149 L C -1.865 174.649 176.870 -0.593 0.000 0.978 149 L CA -0.309 54.312 54.840 -0.366 0.000 0.822 149 L CB 1.771 43.733 42.059 -0.161 0.000 1.310 149 L HN 0.467 nan 8.230 nan 0.000 0.409 150 F N 2.149 122.131 119.950 0.052 0.000 2.565 150 F HA 0.542 5.069 4.527 -0.000 0.000 0.313 150 F C -0.272 175.587 175.800 0.098 0.000 1.091 150 F CA -0.553 57.481 58.000 0.055 0.000 0.915 150 F CB 2.050 41.057 39.000 0.011 0.000 1.208 150 F HN 0.524 nan 8.300 nan 0.000 0.453 151 E N 1.603 122.011 120.200 0.347 0.000 2.171 151 E HA 0.500 4.850 4.350 -0.000 0.000 0.271 151 E C -0.884 175.828 176.600 0.187 0.000 0.916 151 E CA -0.539 56.023 56.400 0.269 0.000 0.774 151 E CB 1.545 31.486 29.700 0.402 0.000 1.128 151 E HN 0.738 nan 8.360 nan 0.000 0.403 152 T N 1.058 115.692 114.554 0.133 0.000 2.944 152 T HA 0.501 4.851 4.350 -0.000 0.000 0.284 152 T C -0.449 174.306 174.700 0.090 0.000 1.010 152 T CA -0.833 61.322 62.100 0.092 0.000 1.025 152 T CB 1.617 70.527 68.868 0.070 0.000 1.079 152 T HN 0.519 nan 8.240 nan 0.000 0.516 153 D N -0.299 120.147 120.400 0.077 0.000 2.661 153 D HA 0.409 5.049 4.640 -0.000 0.000 0.228 153 D C -2.879 173.467 176.300 0.077 0.000 1.183 153 D CA -2.345 51.700 54.000 0.074 0.000 0.844 153 D CB 1.624 42.462 40.800 0.063 0.000 1.555 153 D HN 0.204 nan 8.370 nan 0.000 0.453 154 P HA 0.075 nan 4.420 nan 0.000 0.236 154 P C -0.864 176.469 177.300 0.055 0.000 1.360 154 P CA 0.852 64.004 63.100 0.087 0.000 0.829 154 P CB -0.669 31.079 31.700 0.081 0.000 1.635 155 S N -1.370 114.363 115.700 0.056 0.000 4.202 155 S HA 0.375 4.845 4.470 -0.000 0.000 0.082 155 S C 0.060 174.686 174.600 0.042 0.000 0.858 155 S CA -0.394 57.833 58.200 0.045 0.000 0.836 155 S CB -1.522 61.700 63.200 0.037 0.000 0.964 155 S HN 0.610 nan 8.310 nan 0.000 0.737 156 G N 0.299 109.124 108.800 0.042 0.000 2.785 156 G HA2 0.438 4.398 3.960 -0.000 0.000 0.685 156 G HA3 0.438 4.398 3.960 -0.000 0.000 0.685 156 G C -0.114 174.801 174.900 0.025 0.000 1.480 156 G CA -0.239 44.878 45.100 0.027 0.000 0.915 156 G HN 2.470 nan 8.290 nan 0.000 0.576 157 A N 0.464 123.290 122.820 0.009 0.000 2.333 157 A HA 0.530 4.850 4.320 -0.000 0.000 0.298 157 A C -0.130 177.449 177.584 -0.008 0.000 1.239 157 A CA 0.002 52.048 52.037 0.015 0.000 0.896 157 A CB -0.049 18.978 19.000 0.045 0.000 1.421 157 A HN 1.566 nan 8.150 nan 0.000 0.433 158 L N 3.390 124.601 121.223 -0.019 0.000 2.821 158 L HA 0.285 4.625 4.340 -0.000 0.000 0.239 158 L C -0.101 176.753 176.870 -0.026 0.000 1.391 158 L CA 0.302 55.124 54.840 -0.031 0.000 1.231 158 L CB -0.590 41.451 42.059 -0.030 0.000 1.598 158 L HN 0.669 nan 8.230 nan 0.000 0.428 159 I N -1.758 118.803 120.570 -0.014 0.000 2.428 159 I HA 0.333 4.502 4.170 -0.000 0.000 0.279 159 I C -0.136 175.907 176.117 -0.123 0.000 1.040 159 I CA -0.487 60.705 61.300 -0.180 0.000 1.171 159 I CB 1.184 39.000 38.000 -0.307 0.000 1.312 159 I HN 0.181 nan 8.210 nan 0.000 0.470 160 E N 6.114 126.269 120.200 -0.076 0.000 1.963 160 E HA 0.281 4.631 4.350 -0.000 0.000 0.274 160 E C -1.294 175.140 176.600 -0.277 0.000 1.061 160 E CA -0.523 55.797 56.400 -0.133 0.000 0.847 160 E CB 0.625 30.330 29.700 0.008 0.000 1.083 160 E HN 0.554 nan 8.360 nan 0.000 0.402 161 Y N 2.705 122.913 120.300 -0.153 0.000 2.307 161 Y HA 0.121 4.671 4.550 -0.000 0.000 0.324 161 Y C 1.275 177.047 175.900 -0.214 0.000 1.238 161 Y CA -0.542 57.465 58.100 -0.156 0.000 1.280 161 Y CB 1.052 39.427 38.460 -0.142 0.000 1.248 161 Y HN 0.392 nan 8.280 nan 0.000 0.508 162 K N 1.278 121.656 120.400 -0.036 0.000 2.426 162 K HA 0.467 4.787 4.320 -0.000 0.000 0.193 162 K C -1.091 175.220 176.600 -0.481 0.000 1.028 162 K CA 0.399 56.577 56.287 -0.182 0.000 1.047 162 K CB 0.338 32.788 32.500 -0.083 0.000 0.821 162 K HN 0.664 nan 8.250 nan 0.000 0.513 163 A N -1.598 121.001 122.820 -0.368 0.000 2.598 163 A HA 0.441 4.760 4.320 -0.000 0.000 0.302 163 A C -0.605 176.745 177.584 -0.390 0.000 0.955 163 A CA -0.390 51.413 52.037 -0.389 0.000 0.734 163 A CB 0.311 18.960 19.000 -0.586 0.000 1.192 163 A HN -0.007 nan 8.150 nan 0.000 0.391 164 T N -0.657 113.667 114.554 -0.384 0.000 2.653 164 T HA 0.980 5.330 4.350 -0.000 0.000 0.306 164 T C -1.064 173.448 174.700 -0.314 0.000 1.426 164 T CA 0.746 62.533 62.100 -0.520 0.000 1.008 164 T CB 1.220 69.382 68.868 -1.176 0.000 1.692 164 T HN 2.644 nan 8.240 nan 0.000 0.483 165 A N 0.538 123.187 122.820 -0.285 0.000 2.602 165 A HA 0.927 5.247 4.320 -0.000 0.000 0.290 165 A C -1.590 175.920 177.584 -0.124 0.000 1.114 165 A CA -0.650 51.290 52.037 -0.161 0.000 0.683 165 A CB 1.082 20.010 19.000 -0.121 0.000 1.281 165 A HN 1.353 nan 8.150 nan 0.000 0.416 166 I N -3.011 117.516 120.570 -0.071 0.000 3.004 166 I HA 0.895 5.065 4.170 -0.000 0.000 0.305 166 I C 0.242 176.344 176.117 -0.025 0.000 1.312 166 I CA -0.254 61.022 61.300 -0.040 0.000 0.992 166 I CB 1.872 39.863 38.000 -0.015 0.000 1.282 166 I HN 2.162 nan 8.210 nan 0.000 0.449 167 G N 2.157 110.950 108.800 -0.013 0.000 2.408 167 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.204 167 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.204 167 G C 0.240 175.135 174.900 -0.008 0.000 1.186 167 G CA 0.346 45.443 45.100 -0.005 0.000 1.139 167 G HN 1.065 nan 8.290 nan 0.000 0.563 168 S N 0.022 115.718 115.700 -0.007 0.000 2.531 168 S HA 0.044 4.514 4.470 -0.000 0.000 0.235 168 S C 2.131 176.724 174.600 -0.013 0.000 1.061 168 S CA 2.714 60.909 58.200 -0.007 0.000 1.250 168 S CB -1.178 62.017 63.200 -0.008 0.000 1.183 168 S HN 2.193 nan 8.310 nan 0.000 0.413 169 G N 1.475 110.265 108.800 -0.017 0.000 3.353 169 G HA2 0.155 4.115 3.960 -0.000 0.000 0.247 169 G HA3 0.155 4.115 3.960 -0.000 0.000 0.247 169 G C 0.924 175.807 174.900 -0.029 0.000 1.025 169 G CA -0.369 44.718 45.100 -0.021 0.000 1.863 169 G HN 0.436 nan 8.290 nan 0.000 0.635 170 R N 0.661 121.144 120.500 -0.028 0.000 2.096 170 R HA -0.094 4.246 4.340 -0.000 0.000 0.229 170 R C -0.284 175.992 176.300 -0.040 0.000 1.134 170 R CA 1.694 57.771 56.100 -0.038 0.000 0.917 170 R CB -0.953 29.328 30.300 -0.031 0.000 0.832 170 R HN 0.266 nan 8.270 nan 0.000 0.430 171 P HA -0.079 nan 4.420 nan 0.000 0.220 171 P C 1.471 178.755 177.300 -0.027 0.000 1.148 171 P CA 0.858 63.942 63.100 -0.027 0.000 0.803 171 P CB -0.007 31.682 31.700 -0.018 0.000 0.782 172 V N -0.058 119.841 119.914 -0.025 0.000 2.282 172 V HA -0.227 3.893 4.120 -0.000 0.000 0.249 172 V C 2.450 178.528 176.094 -0.027 0.000 1.057 172 V CA 2.532 64.818 62.300 -0.022 0.000 1.032 172 V CB -1.174 30.637 31.823 -0.021 0.000 0.645 172 V HN 0.103 nan 8.190 nan 0.000 0.447 173 V N -3.738 116.154 119.914 -0.037 0.000 2.908 173 V HA 0.115 4.234 4.120 -0.000 0.000 0.240 173 V C 2.032 178.090 176.094 -0.060 0.000 1.117 173 V CA 1.179 63.453 62.300 -0.043 0.000 1.133 173 V CB -0.238 31.557 31.823 -0.047 0.000 0.857 173 V HN 0.393 nan 8.190 nan 0.000 0.478 174 M N 0.623 120.177 119.600 -0.076 0.000 2.703 174 M HA -0.095 4.385 4.480 -0.000 0.000 0.253 174 M C 1.447 177.704 176.300 -0.072 0.000 1.060 174 M CA 1.742 56.979 55.300 -0.105 0.000 1.059 174 M CB -0.160 32.370 32.600 -0.116 0.000 1.399 174 M HN 0.595 nan 8.290 nan 0.000 0.526 175 E N -1.579 118.593 120.200 -0.046 0.000 2.571 175 E HA -0.015 4.335 4.350 -0.000 0.000 0.222 175 E C 1.306 177.895 176.600 -0.018 0.000 0.904 175 E CA -0.092 56.291 56.400 -0.027 0.000 1.157 175 E CB 0.198 29.887 29.700 -0.018 0.000 1.158 175 E HN 0.330 nan 8.360 nan 0.000 0.540 176 L N 1.172 122.381 121.223 -0.023 0.000 1.988 176 L HA -0.097 4.243 4.340 -0.000 0.000 0.207 176 L C 1.769 178.636 176.870 -0.005 0.000 1.071 176 L CA 1.750 56.583 54.840 -0.013 0.000 0.744 176 L CB -0.509 41.541 42.059 -0.016 0.000 0.893 176 L HN 0.036 nan 8.230 nan 0.000 0.433 177 L N 0.396 121.609 121.223 -0.017 0.000 2.189 177 L HA -0.211 4.129 4.340 -0.000 0.000 0.214 177 L C 2.500 179.379 176.870 0.015 0.000 1.097 177 L CA 1.749 56.587 54.840 -0.003 0.000 0.764 177 L CB -1.478 40.544 42.059 -0.061 0.000 0.900 177 L HN 0.472 nan 8.230 nan 0.000 0.436 178 E N -0.208 119.990 120.200 -0.003 0.000 2.401 178 E HA -0.239 4.111 4.350 -0.000 0.000 0.204 178 E C 1.701 178.320 176.600 0.032 0.000 1.036 178 E CA 1.501 57.907 56.400 0.010 0.000 0.856 178 E CB 0.120 29.822 29.700 0.002 0.000 0.770 178 E HN 0.558 nan 8.360 nan 0.000 0.527 179 K N -1.047 119.376 120.400 0.038 0.000 2.448 179 K HA 0.044 4.364 4.320 -0.000 0.000 0.220 179 K C 1.565 178.199 176.600 0.057 0.000 1.259 179 K CA 0.420 56.731 56.287 0.040 0.000 0.810 179 K CB -0.101 32.413 32.500 0.024 0.000 1.540 179 K HN -0.002 nan 8.250 nan 0.000 0.434 180 E N 1.590 121.823 120.200 0.055 0.000 2.511 180 E HA -0.096 4.254 4.350 -0.000 0.000 0.196 180 E C 0.126 176.767 176.600 0.069 0.000 1.066 180 E CA 0.114 56.541 56.400 0.045 0.000 0.871 180 E CB -0.600 29.115 29.700 0.026 0.000 0.863 180 E HN 0.264 nan 8.360 nan 0.000 0.520 181 Y N 2.262 122.555 120.300 -0.012 0.000 2.426 181 Y HA 0.224 4.774 4.550 -0.000 0.000 0.344 181 Y C 0.123 176.018 175.900 -0.007 0.000 1.256 181 Y CA 0.080 58.173 58.100 -0.011 0.000 1.451 181 Y CB 0.575 39.028 38.460 -0.012 0.000 1.342 181 Y HN -0.174 nan 8.280 nan 0.000 0.600 182 R N 2.828 122.860 120.500 -0.781 0.000 2.651 182 R HA 0.195 4.535 4.340 -0.000 0.000 0.278 182 R C -0.884 174.962 176.300 -0.756 0.000 1.010 182 R CA -0.867 54.928 56.100 -0.509 0.000 0.896 182 R CB 1.208 31.329 30.300 -0.299 0.000 1.211 182 R HN 0.584 nan 8.270 nan 0.000 0.456 183 D N 1.099 121.334 120.400 -0.275 0.000 2.370 183 D HA -0.082 4.557 4.640 -0.000 0.000 0.256 183 D C 0.274 176.490 176.300 -0.139 0.000 1.197 183 D CA 1.192 55.124 54.000 -0.113 0.000 0.922 183 D CB 0.213 41.023 40.800 0.018 0.000 0.911 183 D HN 0.530 nan 8.370 nan 0.000 0.517 184 D N -0.467 119.791 120.400 -0.235 0.000 2.504 184 D HA -0.055 4.584 4.640 -0.000 0.000 0.276 184 D C 0.783 176.984 176.300 -0.164 0.000 1.073 184 D CA -0.346 53.562 54.000 -0.152 0.000 0.905 184 D CB 0.224 40.950 40.800 -0.122 0.000 1.350 184 D HN 0.138 nan 8.370 nan 0.000 0.496 185 I N 1.798 122.211 120.570 -0.263 0.000 3.153 185 I HA 0.062 4.232 4.170 -0.000 0.000 0.330 185 I C 0.677 176.739 176.117 -0.093 0.000 1.198 185 I CA 0.394 61.580 61.300 -0.191 0.000 1.475 185 I CB -0.168 37.679 38.000 -0.255 0.000 1.295 185 I HN 0.152 nan 8.210 nan 0.000 0.540 186 T N 3.549 118.069 114.554 -0.055 0.000 2.891 186 T HA 0.435 4.785 4.350 -0.000 0.000 0.294 186 T C 1.104 175.797 174.700 -0.011 0.000 1.065 186 T CA -0.468 61.615 62.100 -0.029 0.000 0.936 186 T CB 0.530 69.382 68.868 -0.027 0.000 1.415 186 T HN 0.663 nan 8.240 nan 0.000 0.572 187 L N 0.071 121.289 121.223 -0.009 0.000 1.993 187 L HA -0.014 4.326 4.340 -0.000 0.000 0.206 187 L C 2.482 179.345 176.870 -0.011 0.000 1.074 187 L CA 1.601 56.437 54.840 -0.007 0.000 0.746 187 L CB -0.571 41.480 42.059 -0.013 0.000 0.896 187 L HN 0.686 nan 8.230 nan 0.000 0.435 188 D N -0.453 119.938 120.400 -0.016 0.000 2.392 188 D HA -0.175 4.465 4.640 -0.000 0.000 0.228 188 D C 1.761 178.051 176.300 -0.016 0.000 1.003 188 D CA 0.784 54.774 54.000 -0.017 0.000 0.917 188 D CB 0.251 41.040 40.800 -0.018 0.000 0.890 188 D HN 0.446 nan 8.370 nan 0.000 0.532 189 E N -0.288 119.902 120.200 -0.016 0.000 2.251 189 E HA 0.020 4.370 4.350 -0.000 0.000 0.194 189 E C 1.972 178.568 176.600 -0.007 0.000 0.964 189 E CA 0.273 56.662 56.400 -0.019 0.000 0.868 189 E CB 0.232 29.913 29.700 -0.033 0.000 0.828 189 E HN 0.159 nan 8.360 nan 0.000 0.481 190 G N 1.116 109.919 108.800 0.005 0.000 2.777 190 G HA2 -0.106 3.854 3.960 -0.000 0.000 0.211 190 G HA3 -0.106 3.854 3.960 -0.000 0.000 0.211 190 G C 1.291 176.197 174.900 0.011 0.000 1.149 190 G CA 0.193 45.310 45.100 0.029 0.000 0.785 190 G HN 0.221 nan 8.290 nan 0.000 0.536 191 L N 1.080 122.301 121.223 -0.003 0.000 2.091 191 L HA -0.313 4.027 4.340 -0.000 0.000 0.246 191 L C 2.704 179.568 176.870 -0.010 0.000 1.105 191 L CA 2.893 57.726 54.840 -0.012 0.000 0.840 191 L CB -0.713 41.337 42.059 -0.015 0.000 0.938 191 L HN 0.395 nan 8.230 nan 0.000 0.443 192 E N -0.786 119.409 120.200 -0.009 0.000 2.114 192 E HA -0.292 4.058 4.350 -0.000 0.000 0.199 192 E C 2.151 178.749 176.600 -0.003 0.000 1.008 192 E CA 1.448 57.843 56.400 -0.008 0.000 0.810 192 E CB -0.395 29.300 29.700 -0.008 0.000 0.739 192 E HN 0.366 nan 8.360 nan 0.000 0.456 193 L N 1.035 122.262 121.223 0.007 0.000 1.997 193 L HA -0.330 4.010 4.340 -0.000 0.000 0.227 193 L C 2.441 179.314 176.870 0.004 0.000 1.087 193 L CA 2.449 57.300 54.840 0.018 0.000 0.797 193 L CB -1.183 40.906 42.059 0.049 0.000 0.902 193 L HN 0.162 nan 8.230 nan 0.000 0.441 194 A N -1.076 121.742 122.820 -0.003 0.000 1.930 194 A HA -0.124 4.196 4.320 -0.000 0.000 0.217 194 A C 2.194 179.766 177.584 -0.020 0.000 1.175 194 A CA 1.642 53.668 52.037 -0.018 0.000 0.627 194 A CB -0.686 18.299 19.000 -0.025 0.000 0.815 194 A HN 0.462 nan 8.150 nan 0.000 0.443 195 I N -0.941 119.618 120.570 -0.017 0.000 2.032 195 I HA -0.273 3.897 4.170 -0.000 0.000 0.231 195 I C 2.528 178.635 176.117 -0.015 0.000 1.035 195 I CA 1.892 63.181 61.300 -0.018 0.000 1.312 195 I CB -1.517 36.473 38.000 -0.017 0.000 1.041 195 I HN 0.183 nan 8.210 nan 0.000 0.390 196 T N 0.784 115.331 114.554 -0.012 0.000 2.649 196 T HA -0.311 4.039 4.350 -0.000 0.000 0.268 196 T C 1.965 176.658 174.700 -0.012 0.000 1.036 196 T CA 2.125 64.219 62.100 -0.010 0.000 1.157 196 T CB -0.537 68.327 68.868 -0.007 0.000 0.861 196 T HN 0.554 nan 8.240 nan 0.000 0.445 197 A N 1.183 123.995 122.820 -0.013 0.000 1.842 197 A HA -0.114 4.206 4.320 -0.000 0.000 0.217 197 A C 2.296 179.867 177.584 -0.021 0.000 1.206 197 A CA 2.033 54.060 52.037 -0.017 0.000 0.630 197 A CB -1.280 17.706 19.000 -0.022 0.000 0.839 197 A HN 0.529 nan 8.150 nan 0.000 0.447 198 L N -0.450 120.758 121.223 -0.024 0.000 2.103 198 L HA -0.272 4.068 4.340 -0.000 0.000 0.215 198 L C 2.551 179.409 176.870 -0.020 0.000 1.080 198 L CA 2.472 57.297 54.840 -0.025 0.000 0.764 198 L CB -0.542 41.501 42.059 -0.026 0.000 0.890 198 L HN 0.524 nan 8.230 nan 0.000 0.435 199 T N -0.801 113.742 114.554 -0.017 0.000 2.746 199 T HA -0.274 4.076 4.350 -0.000 0.000 0.267 199 T C 1.809 176.500 174.700 -0.014 0.000 1.039 199 T CA 1.681 63.773 62.100 -0.015 0.000 1.142 199 T CB -0.220 68.640 68.868 -0.013 0.000 0.866 199 T HN 0.350 nan 8.240 nan 0.000 0.444 200 K N 1.056 121.448 120.400 -0.014 0.000 2.089 200 K HA -0.165 4.155 4.320 -0.000 0.000 0.210 200 K C 2.389 178.981 176.600 -0.014 0.000 1.048 200 K CA 1.497 57.776 56.287 -0.013 0.000 0.926 200 K CB -0.298 32.194 32.500 -0.014 0.000 0.714 200 K HN 0.336 nan 8.250 nan 0.000 0.448 201 A N 0.852 123.662 122.820 -0.016 0.000 1.930 201 A HA -0.081 4.239 4.320 -0.000 0.000 0.215 201 A C 1.089 178.665 177.584 -0.013 0.000 1.176 201 A CA 0.953 52.980 52.037 -0.016 0.000 0.632 201 A CB -0.153 18.835 19.000 -0.020 0.000 0.819 201 A HN 0.359 nan 8.150 nan 0.000 0.445 202 N N 0.956 119.647 118.700 -0.014 0.000 2.707 202 N HA 0.208 4.948 4.740 -0.000 0.000 0.235 202 N C -1.160 174.343 175.510 -0.011 0.000 1.028 202 N CA -0.323 52.720 53.050 -0.012 0.000 0.906 202 N CB 0.434 38.914 38.487 -0.013 0.000 1.131 202 N HN 0.204 nan 8.380 nan 0.000 0.509 203 E N 2.212 122.406 120.200 -0.009 0.000 2.498 203 E HA 0.041 4.391 4.350 -0.000 0.000 0.252 203 E C -1.004 175.591 176.600 -0.008 0.000 1.025 203 E CA 0.614 57.009 56.400 -0.008 0.000 0.938 203 E CB -0.034 29.662 29.700 -0.007 0.000 0.947 203 E HN 0.415 nan 8.360 nan 0.000 0.478 204 D N 2.817 123.212 120.400 -0.008 0.000 4.494 204 D HA -0.146 4.494 4.640 -0.000 0.000 0.243 204 D C -1.185 175.110 176.300 -0.009 0.000 1.082 204 D CA 0.696 54.692 54.000 -0.008 0.000 1.170 204 D CB -1.249 39.547 40.800 -0.007 0.000 0.792 204 D HN 0.370 nan 8.370 nan 0.000 0.376 205 I N 0.216 120.780 120.570 -0.010 0.000 2.418 205 I HA 0.289 4.459 4.170 -0.000 0.000 0.287 205 I C 0.905 177.016 176.117 -0.011 0.000 1.008 205 I CA -1.064 60.229 61.300 -0.011 0.000 1.104 205 I CB 1.703 39.695 38.000 -0.013 0.000 1.264 205 I HN -0.092 nan 8.210 nan 0.000 0.438 206 K N 5.622 126.016 120.400 -0.010 0.000 2.494 206 K HA 0.077 4.397 4.320 -0.000 0.000 0.273 206 K C -2.087 174.506 176.600 -0.012 0.000 0.970 206 K CA -0.887 55.394 56.287 -0.010 0.000 0.963 206 K CB 0.366 32.861 32.500 -0.009 0.000 0.913 206 K HN 0.324 nan 8.250 nan 0.000 0.502 207 P HA 0.122 nan 4.420 nan 0.000 0.209 207 P C -1.301 175.991 177.300 -0.013 0.000 1.843 207 P CA -0.013 63.079 63.100 -0.013 0.000 0.985 207 P CB 0.217 31.910 31.700 -0.011 0.000 1.904 208 E N -2.094 118.097 120.200 -0.014 0.000 1.624 208 E HA -0.049 4.301 4.350 -0.000 0.000 0.181 208 E C 0.581 177.171 176.600 -0.016 0.000 0.783 208 E CA 0.010 56.401 56.400 -0.014 0.000 1.147 208 E CB -2.164 27.530 29.700 -0.011 0.000 3.415 208 E HN -0.096 nan 8.360 nan 0.000 0.588 209 N N 0.959 119.649 118.700 -0.016 0.000 2.461 209 N HA 0.111 4.851 4.740 -0.000 0.000 0.188 209 N C -0.151 175.346 175.510 -0.022 0.000 1.134 209 N CA 0.784 53.824 53.050 -0.017 0.000 0.878 209 N CB 0.713 39.191 38.487 -0.015 0.000 0.972 209 N HN 0.341 nan 8.380 nan 0.000 0.456 210 V N -3.321 116.579 119.914 -0.024 0.000 3.001 210 V HA 0.644 4.764 4.120 -0.000 0.000 0.314 210 V C -0.846 175.228 176.094 -0.033 0.000 1.099 210 V CA -1.130 61.152 62.300 -0.029 0.000 0.989 210 V CB 2.249 34.056 31.823 -0.027 0.000 1.040 210 V HN -0.238 nan 8.190 nan 0.000 0.434 211 D N 0.482 120.859 120.400 -0.039 0.000 2.787 211 D HA 0.721 5.361 4.640 -0.000 0.000 0.246 211 D C -1.222 175.053 176.300 -0.042 0.000 1.150 211 D CA -0.146 53.830 54.000 -0.040 0.000 0.864 211 D CB 2.267 43.038 40.800 -0.050 0.000 1.481 211 D HN 0.697 nan 8.370 nan 0.000 0.509 212 V N 2.155 122.041 119.914 -0.046 0.000 2.407 212 V HA 0.513 4.633 4.120 -0.000 0.000 0.291 212 V C -0.521 175.515 176.094 -0.096 0.000 1.018 212 V CA -0.849 61.414 62.300 -0.062 0.000 0.842 212 V CB 1.238 33.023 31.823 -0.063 0.000 0.996 212 V HN 0.706 nan 8.190 nan 0.000 0.426 213 C N 6.336 125.573 119.300 -0.104 0.000 2.364 213 C HA 0.770 5.230 4.460 -0.000 0.000 0.324 213 C C -0.328 174.516 174.990 -0.244 0.000 1.234 213 C CA -0.592 58.295 59.018 -0.217 0.000 1.417 213 C CB 0.497 28.238 27.740 0.003 0.000 2.101 213 C HN 0.728 nan 8.230 nan 0.000 0.466 214 I N 3.934 124.269 120.570 -0.390 0.000 2.382 214 I HA 0.465 4.635 4.170 -0.000 0.000 0.286 214 I C -0.153 175.832 176.117 -0.221 0.000 1.002 214 I CA -0.255 60.905 61.300 -0.233 0.000 1.135 214 I CB 0.867 38.762 38.000 -0.175 0.000 1.288 214 I HN 0.517 nan 8.210 nan 0.000 0.448 215 I N 5.976 126.498 120.570 -0.079 0.000 2.354 215 I HA 0.289 4.459 4.170 -0.000 0.000 0.286 215 I C 0.114 176.234 176.117 0.004 0.000 1.007 215 I CA -0.507 60.794 61.300 0.002 0.000 1.167 215 I CB 1.386 39.440 38.000 0.090 0.000 1.320 215 I HN 0.594 nan 8.210 nan 0.000 0.458 216 T N 2.427 116.982 114.554 0.003 0.000 2.889 216 T HA 0.128 4.478 4.350 -0.000 0.000 0.291 216 T C 0.864 175.581 174.700 0.029 0.000 0.995 216 T CA -0.659 61.446 62.100 0.008 0.000 1.092 216 T CB 2.474 71.342 68.868 0.001 0.000 0.954 216 T HN 0.348 nan 8.240 nan 0.000 0.506 217 V N 1.661 121.591 119.914 0.026 0.000 3.217 217 V HA -0.017 4.103 4.120 -0.000 0.000 0.264 217 V C 1.565 177.677 176.094 0.031 0.000 1.135 217 V CA 0.993 63.313 62.300 0.034 0.000 1.142 217 V CB -0.779 31.061 31.823 0.028 0.000 0.754 217 V HN 0.769 nan 8.190 nan 0.000 0.484 218 K N 1.639 122.053 120.400 0.023 0.000 2.591 218 K HA 0.071 4.391 4.320 -0.000 0.000 0.197 218 K C 0.408 177.021 176.600 0.022 0.000 1.026 218 K CA 1.008 57.306 56.287 0.018 0.000 1.127 218 K CB -0.298 32.209 32.500 0.010 0.000 0.871 218 K HN 0.905 nan 8.250 nan 0.000 0.507 219 D N -3.526 116.893 120.400 0.032 0.000 2.821 219 D HA 0.031 4.671 4.640 -0.000 0.000 0.582 219 D C 0.110 176.442 176.300 0.053 0.000 0.803 219 D CA 0.237 54.259 54.000 0.036 0.000 1.108 219 D CB -0.648 40.171 40.800 0.032 0.000 1.591 219 D HN -0.033 nan 8.370 nan 0.000 0.316 220 A N 0.200 123.060 122.820 0.066 0.000 2.791 220 A HA -0.149 4.171 4.320 -0.000 0.000 0.292 220 A C 0.257 177.915 177.584 0.123 0.000 1.487 220 A CA 1.564 53.661 52.037 0.099 0.000 0.760 220 A CB -1.663 17.391 19.000 0.091 0.000 1.031 220 A HN 0.625 nan 8.150 nan 0.000 0.503 221 Q N -0.873 118.994 119.800 0.111 0.000 2.389 221 Q HA 0.707 5.047 4.340 -0.000 0.000 0.277 221 Q C -1.322 174.772 176.000 0.157 0.000 1.082 221 Q CA -0.730 55.154 55.803 0.134 0.000 0.810 221 Q CB 1.696 30.490 28.738 0.093 0.000 1.374 221 Q HN 0.920 nan 8.270 nan 0.000 0.422 222 F N 2.818 122.787 119.950 0.032 0.000 2.420 222 F HA 0.625 5.152 4.527 -0.000 0.000 0.342 222 F C -0.759 175.050 175.800 0.015 0.000 1.113 222 F CA -0.309 57.703 58.000 0.020 0.000 1.059 222 F CB 1.159 40.171 39.000 0.021 0.000 1.128 222 F HN 0.495 nan 8.300 nan 0.000 0.475 223 K N 3.978 123.973 120.400 -0.675 0.000 2.395 223 K HA 0.547 4.867 4.320 -0.000 0.000 0.245 223 K C -1.566 174.646 176.600 -0.648 0.000 1.017 223 K CA -0.763 55.245 56.287 -0.466 0.000 0.852 223 K CB 1.470 33.836 32.500 -0.224 0.000 1.311 223 K HN 0.467 nan 8.250 nan 0.000 0.452 224 K N 1.361 121.581 120.400 -0.301 0.000 2.267 224 K HA 0.507 4.826 4.320 -0.000 0.000 0.246 224 K C -0.670 175.852 176.600 -0.130 0.000 0.954 224 K CA -0.580 55.587 56.287 -0.201 0.000 0.824 224 K CB 1.505 33.963 32.500 -0.070 0.000 1.167 224 K HN 0.615 nan 8.250 nan 0.000 0.431 225 I N 4.482 124.991 120.570 -0.102 0.000 2.378 225 I HA 0.259 4.429 4.170 -0.000 0.000 0.291 225 I C -1.950 174.140 176.117 -0.045 0.000 0.992 225 I CA -2.112 59.147 61.300 -0.069 0.000 1.154 225 I CB 2.264 40.223 38.000 -0.068 0.000 1.315 225 I HN 0.274 nan 8.210 nan 0.000 0.448 226 P HA 0.162 nan 4.420 nan 0.000 0.276 226 P C -0.454 176.833 177.300 -0.021 0.000 1.244 226 P CA -0.302 62.784 63.100 -0.023 0.000 0.801 226 P CB 1.011 32.700 31.700 -0.019 0.000 1.006 227 V N 2.609 122.514 119.914 -0.016 0.000 2.788 227 V HA -0.045 4.075 4.120 -0.000 0.000 0.307 227 V C 1.427 177.512 176.094 -0.014 0.000 1.069 227 V CA 0.756 63.047 62.300 -0.015 0.000 1.173 227 V CB -0.470 31.346 31.823 -0.011 0.000 0.925 227 V HN 0.798 nan 8.190 nan 0.000 0.492 228 E N 0.896 121.087 120.200 -0.014 0.000 4.459 228 E HA -0.198 4.151 4.350 -0.000 0.000 0.312 228 E C 1.510 178.101 176.600 -0.015 0.000 0.670 228 E CA 1.352 57.744 56.400 -0.013 0.000 1.781 228 E CB -0.933 28.760 29.700 -0.011 0.000 1.823 228 E HN 0.904 nan 8.360 nan 0.000 0.453 229 E N 0.922 121.111 120.200 -0.018 0.000 2.047 229 E HA -0.039 4.310 4.350 -0.000 0.000 0.191 229 E C 2.388 178.975 176.600 -0.021 0.000 0.987 229 E CA 1.185 57.572 56.400 -0.021 0.000 0.799 229 E CB -0.364 29.321 29.700 -0.025 0.000 0.752 229 E HN 0.489 nan 8.360 nan 0.000 0.449 230 I N 1.350 121.907 120.570 -0.022 0.000 2.091 230 I HA -0.368 3.802 4.170 -0.000 0.000 0.240 230 I C 2.712 178.819 176.117 -0.018 0.000 1.046 230 I CA 1.803 63.090 61.300 -0.022 0.000 1.306 230 I CB -0.438 37.549 38.000 -0.021 0.000 1.018 230 I HN 0.098 nan 8.210 nan 0.000 0.404 231 K N 1.645 122.036 120.400 -0.016 0.000 2.001 231 K HA -0.160 4.160 4.320 -0.000 0.000 0.208 231 K C 1.928 178.520 176.600 -0.013 0.000 1.048 231 K CA 1.416 57.695 56.287 -0.013 0.000 0.932 231 K CB -0.044 32.449 32.500 -0.012 0.000 0.715 231 K HN 0.163 nan 8.250 nan 0.000 0.437 232 K N 0.528 120.920 120.400 -0.013 0.000 2.585 232 K HA -0.072 4.247 4.320 -0.000 0.000 0.194 232 K C 1.284 177.876 176.600 -0.013 0.000 1.037 232 K CA 0.547 56.827 56.287 -0.012 0.000 0.964 232 K CB 0.084 32.576 32.500 -0.012 0.000 0.787 232 K HN 0.240 nan 8.250 nan 0.000 0.488 233 L N -0.941 120.273 121.223 -0.014 0.000 2.803 233 L HA 0.184 4.524 4.340 -0.000 0.000 0.246 233 L C 1.550 178.412 176.870 -0.014 0.000 1.100 233 L CA -0.050 54.782 54.840 -0.014 0.000 0.919 233 L CB 0.286 42.335 42.059 -0.017 0.000 1.285 233 L HN 0.084 nan 8.230 nan 0.000 0.522 234 I N 0.543 121.105 120.570 -0.014 0.000 3.444 234 I HA -0.097 4.073 4.170 -0.000 0.000 0.287 234 I C 1.677 177.788 176.117 -0.011 0.000 1.302 234 I CA 0.518 61.810 61.300 -0.013 0.000 1.368 234 I CB 0.142 38.134 38.000 -0.013 0.000 1.048 234 I HN 0.296 nan 8.210 nan 0.000 0.487 235 E N 1.151 121.345 120.200 -0.011 0.000 2.140 235 E HA -0.049 4.301 4.350 -0.000 0.000 0.191 235 E C 0.631 177.225 176.600 -0.009 0.000 0.973 235 E CA 0.420 56.814 56.400 -0.009 0.000 0.829 235 E CB -0.110 29.585 29.700 -0.009 0.000 0.781 235 E HN 0.434 nan 8.360 nan 0.000 0.466 236 K N 1.686 122.081 120.400 -0.010 0.000 2.146 236 K HA 0.116 4.436 4.320 -0.000 0.000 0.220 236 K C 0.350 176.945 176.600 -0.009 0.000 1.227 236 K CA -0.050 56.231 56.287 -0.009 0.000 1.185 236 K CB 0.392 32.886 32.500 -0.010 0.000 1.333 236 K HN -0.101 nan 8.250 nan 0.000 0.242 237 V N 0.365 120.274 119.914 -0.008 0.000 3.218 237 V HA -0.119 4.001 4.120 -0.000 0.000 0.212 237 V C 0.899 176.988 176.094 -0.007 0.000 1.596 237 V CA 0.100 62.395 62.300 -0.008 0.000 1.113 237 V CB 0.195 32.013 31.823 -0.009 0.000 1.081 237 V HN 0.250 nan 8.190 nan 0.000 0.483 238 K N 2.194 122.590 120.400 -0.007 0.000 2.442 238 K HA -0.064 4.256 4.320 -0.000 0.000 0.198 238 K C 1.382 177.978 176.600 -0.006 0.000 1.044 238 K CA 0.943 57.226 56.287 -0.006 0.000 0.948 238 K CB -0.267 32.230 32.500 -0.006 0.000 0.762 238 K HN 0.682 nan 8.250 nan 0.000 0.472 239 K N 0.055 120.451 120.400 -0.006 0.000 2.520 239 K HA 0.148 4.468 4.320 -0.000 0.000 0.205 239 K C 0.257 176.854 176.600 -0.006 0.000 1.035 239 K CA 0.101 56.384 56.287 -0.006 0.000 1.188 239 K CB 0.411 32.908 32.500 -0.006 0.000 0.894 239 K HN -0.140 nan 8.250 nan 0.000 0.497 240 K N 0.536 120.932 120.400 -0.006 0.000 2.491 240 K HA 0.192 4.512 4.320 -0.000 0.000 0.211 240 K C 0.365 176.962 176.600 -0.006 0.000 1.210 240 K CA -0.065 56.219 56.287 -0.006 0.000 1.003 240 K CB 0.698 33.194 32.500 -0.006 0.000 1.009 240 K HN 0.127 nan 8.250 nan 0.000 0.577 241 L N 3.340 124.560 121.223 -0.006 0.000 2.536 241 L HA 0.175 4.515 4.340 -0.000 0.000 0.242 241 L C -1.242 175.625 176.870 -0.005 0.000 1.280 241 L CA -0.182 54.655 54.840 -0.005 0.000 1.221 241 L CB -0.828 41.227 42.059 -0.005 0.000 1.449 241 L HN 0.151 nan 8.230 nan 0.000 0.405 242 N N 0.447 119.144 118.700 -0.004 0.000 2.812 242 N HA 0.105 4.845 4.740 -0.000 0.000 0.262 242 N C 0.004 175.512 175.510 -0.004 0.000 1.241 242 N CA -0.736 52.312 53.050 -0.004 0.000 0.854 242 N CB 0.797 39.282 38.487 -0.004 0.000 1.506 242 N HN 0.408 nan 8.380 nan 0.000 0.576 243 E N -0.960 119.238 120.200 -0.003 0.000 3.313 243 E HA -0.409 3.941 4.350 -0.000 0.000 0.283 243 E C -0.792 175.806 176.600 -0.003 0.000 0.941 243 E CA 1.637 58.035 56.400 -0.003 0.000 0.907 243 E CB -1.187 28.512 29.700 -0.003 0.000 1.458 243 E HN 0.769 nan 8.360 nan 0.000 0.463 244 E N 0.000 120.198 120.200 -0.003 0.000 2.725 244 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 244 E CA 0.000 56.398 56.400 -0.003 0.000 0.976 244 E CB 0.000 29.698 29.700 -0.004 0.000 0.812 244 E HN 0.000 nan 8.360 nan 0.000 0.440