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 2e2g_1_G DATA FIRST_RESID 4 DATA SEQUENCE SIPLIGERFP EMEVTTDHGV IKLPDHYVSQ GKWFVLFSHP ADFTPVCTTE DATA SEQUENCE FVSFARRYED FQRLGVDLIG LSVDSVFSHI KWKEWIERHI GVRIPFPIIA DATA SEQUENCE DPQGTVARRL GLLXXXXATH TVRGVFIVDA RGVIRTMLYY PMELGRLVDE DATA SEQUENCE ILRIVKALKL GDSLKRAVPA DWPNNEIIGE GLIVPPPTTE DQARARMESG DATA SEQUENCE QYRSLDWWFC WDTPASRDDV EEARRYLRRA AEKPAKLLYE EA 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 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.615 174.600 0.024 0.000 1.055 4 S CA 0.000 58.203 58.200 0.006 0.000 1.107 4 S CB 0.000 63.199 63.200 -0.002 0.000 0.593 5 I N 0.784 121.382 120.570 0.046 0.000 2.519 5 I HA 0.685 4.855 4.170 -0.000 0.000 0.287 5 I C -2.380 173.798 176.117 0.101 0.000 1.047 5 I CA -1.816 59.555 61.300 0.118 0.000 1.381 5 I CB 0.189 38.291 38.000 0.169 0.000 1.417 5 I HN 0.121 nan 8.210 nan 0.000 0.540 6 P HA 0.276 nan 4.420 nan 0.000 0.271 6 P C -0.649 176.726 177.300 0.124 0.000 1.218 6 P CA -0.235 62.910 63.100 0.075 0.000 0.780 6 P CB 0.687 32.400 31.700 0.022 0.000 0.901 7 L N 2.092 123.360 121.223 0.075 0.000 2.416 7 L HA 0.390 4.730 4.340 -0.000 0.000 0.262 7 L C 0.854 177.766 176.870 0.071 0.000 1.093 7 L CA -1.155 53.726 54.840 0.068 0.000 0.801 7 L CB 0.563 42.643 42.059 0.036 0.000 1.191 7 L HN 0.276 nan 8.230 nan 0.000 0.459 8 I N 1.264 121.870 120.570 0.058 0.000 2.752 8 I HA -0.043 4.127 4.170 -0.000 0.000 0.289 8 I C 1.255 177.389 176.117 0.028 0.000 1.197 8 I CA 1.331 62.658 61.300 0.045 0.000 1.432 8 I CB 0.418 38.438 38.000 0.033 0.000 1.359 8 I HN 0.958 nan 8.210 nan 0.000 0.571 9 G N 4.504 113.316 108.800 0.019 0.000 2.241 9 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.244 9 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.244 9 G C 0.174 175.079 174.900 0.009 0.000 0.998 9 G CA -0.357 44.746 45.100 0.006 0.000 0.621 9 G HN 0.625 nan 8.290 nan 0.000 0.519 10 E N 0.600 120.813 120.200 0.023 0.000 2.343 10 E HA 0.471 4.821 4.350 -0.000 0.000 0.269 10 E C 0.700 177.319 176.600 0.031 0.000 1.047 10 E CA -0.762 55.651 56.400 0.021 0.000 0.874 10 E CB 0.763 30.475 29.700 0.020 0.000 1.033 10 E HN 0.365 nan 8.360 nan 0.000 0.409 11 R N 2.285 122.800 120.500 0.026 0.000 2.585 11 R HA -0.031 4.309 4.340 -0.000 0.000 0.275 11 R C -0.624 175.725 176.300 0.083 0.000 1.018 11 R CA -0.072 56.060 56.100 0.053 0.000 1.072 11 R CB 0.209 30.533 30.300 0.040 0.000 0.953 11 R HN 0.433 nan 8.270 nan 0.000 0.419 12 F N 7.208 127.151 119.950 -0.012 0.000 2.578 12 F HA 0.164 4.691 4.527 -0.000 0.000 0.381 12 F C -1.705 174.096 175.800 0.002 0.000 1.069 12 F CA -1.636 56.360 58.000 -0.007 0.000 1.231 12 F CB 0.478 39.492 39.000 0.024 0.000 1.086 12 F HN 0.541 nan 8.300 nan 0.000 0.564 13 P HA -0.074 nan 4.420 nan 0.000 0.261 13 P C -0.893 176.336 177.300 -0.119 0.000 1.183 13 P CA 0.271 63.171 63.100 -0.332 0.000 0.761 13 P CB 0.434 31.841 31.700 -0.488 0.000 0.785 14 E N 3.847 124.038 120.200 -0.014 0.000 2.414 14 E HA 0.318 4.667 4.350 -0.000 0.000 0.263 14 E C -0.034 176.578 176.600 0.020 0.000 1.000 14 E CA 0.539 56.966 56.400 0.046 0.000 0.914 14 E CB -0.055 29.663 29.700 0.030 0.000 0.948 14 E HN 0.389 nan 8.360 nan 0.000 0.444 15 M N 0.984 120.614 119.600 0.049 0.000 2.624 15 M HA 0.347 4.826 4.480 -0.000 0.000 0.286 15 M C -1.563 174.752 176.300 0.025 0.000 1.095 15 M CA -0.722 54.593 55.300 0.024 0.000 0.865 15 M CB 1.499 34.108 32.600 0.015 0.000 1.762 15 M HN 0.155 nan 8.290 nan 0.000 0.527 16 E N 2.525 122.725 120.200 0.001 0.000 2.191 16 E HA 0.712 5.062 4.350 -0.000 0.000 0.278 16 E C -0.669 175.918 176.600 -0.021 0.000 0.972 16 E CA -1.105 55.285 56.400 -0.017 0.000 0.804 16 E CB 2.900 32.586 29.700 -0.023 0.000 1.110 16 E HN 0.664 nan 8.360 nan 0.000 0.394 17 V N -0.815 119.076 119.914 -0.039 0.000 3.007 17 V HA 0.567 4.686 4.120 -0.000 0.000 0.311 17 V C -0.350 175.709 176.094 -0.058 0.000 1.120 17 V CA -0.890 61.388 62.300 -0.037 0.000 0.980 17 V CB 1.941 33.746 31.823 -0.030 0.000 1.033 17 V HN 0.574 nan 8.190 nan 0.000 0.429 18 T N 3.074 117.599 114.554 -0.049 0.000 2.767 18 T HA 0.674 5.024 4.350 -0.000 0.000 0.284 18 T C 0.234 174.899 174.700 -0.057 0.000 0.973 18 T CA 0.132 62.195 62.100 -0.061 0.000 0.996 18 T CB 1.080 69.911 68.868 -0.062 0.000 0.927 18 T HN 1.269 nan 8.240 nan 0.000 0.456 19 T N -1.020 113.494 114.554 -0.067 0.000 2.942 19 T HA 0.370 4.720 4.350 -0.000 0.000 0.289 19 T C 0.780 175.466 174.700 -0.023 0.000 1.044 19 T CA -0.913 61.158 62.100 -0.048 0.000 1.023 19 T CB 1.304 70.113 68.868 -0.099 0.000 1.123 19 T HN 0.446 nan 8.240 nan 0.000 0.512 20 D N -0.907 119.504 120.400 0.018 0.000 2.403 20 D HA -0.104 4.535 4.640 -0.000 0.000 0.227 20 D C 1.032 177.457 176.300 0.208 0.000 0.995 20 D CA 0.968 55.008 54.000 0.067 0.000 0.928 20 D CB -0.642 40.218 40.800 0.101 0.000 0.887 20 D HN 0.849 nan 8.370 nan 0.000 0.529 21 H N -1.113 117.916 119.070 -0.068 0.000 2.740 21 H HA 0.419 4.974 4.556 -0.000 0.000 0.265 21 H C 1.045 176.326 175.328 -0.079 0.000 0.978 21 H CA -0.131 55.877 56.048 -0.067 0.000 1.198 21 H CB 1.061 30.784 29.762 -0.065 0.000 1.467 21 H HN 0.294 nan 8.280 nan 0.000 0.511 22 G N 0.613 109.429 108.800 0.026 0.000 2.331 22 G HA2 -0.147 3.812 3.960 -0.000 0.000 0.402 22 G HA3 -0.147 3.812 3.960 -0.000 0.000 0.402 22 G C -1.228 173.631 174.900 -0.068 0.000 1.275 22 G CA -0.708 44.374 45.100 -0.030 0.000 1.003 22 G HN 0.030 nan 8.290 nan 0.000 0.500 23 V N 1.803 121.673 119.914 -0.073 0.000 2.508 23 V HA 0.533 4.653 4.120 -0.000 0.000 0.281 23 V C 1.114 177.128 176.094 -0.134 0.000 1.041 23 V CA 0.547 62.795 62.300 -0.087 0.000 1.016 23 V CB 0.427 32.215 31.823 -0.059 0.000 0.984 23 V HN 0.970 nan 8.190 nan 0.000 0.478 24 I N 1.870 122.333 120.570 -0.179 0.000 3.042 24 I HA 0.763 4.933 4.170 -0.000 0.000 0.310 24 I C -0.871 175.145 176.117 -0.168 0.000 1.117 24 I CA -1.451 59.694 61.300 -0.259 0.000 1.003 24 I CB 2.506 40.142 38.000 -0.606 0.000 1.228 24 I HN 0.416 nan 8.210 nan 0.000 0.443 25 K N 3.115 123.434 120.400 -0.135 0.000 2.206 25 K HA 0.699 5.018 4.320 -0.000 0.000 0.264 25 K C -1.619 174.952 176.600 -0.048 0.000 0.967 25 K CA -0.380 55.873 56.287 -0.057 0.000 0.844 25 K CB 1.384 33.872 32.500 -0.019 0.000 1.099 25 K HN 0.679 nan 8.250 nan 0.000 0.441 26 L N 6.819 128.051 121.223 0.015 0.000 2.346 26 L HA 0.497 4.837 4.340 -0.000 0.000 0.276 26 L C -1.643 175.372 176.870 0.242 0.000 1.006 26 L CA -2.162 52.718 54.840 0.066 0.000 0.817 26 L CB 2.241 44.356 42.059 0.093 0.000 1.272 26 L HN 0.652 nan 8.230 nan 0.000 0.421 27 P HA -0.035 nan 4.420 nan 0.000 0.235 27 P C 0.498 177.873 177.300 0.126 0.000 1.177 27 P CA 0.400 63.632 63.100 0.220 0.000 0.785 27 P CB 0.384 32.306 31.700 0.369 0.000 0.885 28 D N 0.488 120.940 120.400 0.087 0.000 2.370 28 D HA -0.269 4.371 4.640 -0.000 0.000 0.190 28 D C 1.789 178.072 176.300 -0.028 0.000 1.019 28 D CA 1.851 55.870 54.000 0.032 0.000 0.869 28 D CB -1.346 39.466 40.800 0.020 0.000 0.944 28 D HN 0.371 nan 8.370 nan 0.000 0.456 29 H N -1.084 117.848 119.070 -0.230 0.000 2.426 29 H HA -0.159 4.397 4.556 -0.000 0.000 0.298 29 H C 1.777 176.783 175.328 -0.537 0.000 1.107 29 H CA 1.690 57.486 56.048 -0.419 0.000 1.298 29 H CB -0.175 29.224 29.762 -0.605 0.000 1.377 29 H HN 0.311 nan 8.280 nan 0.000 0.519 30 Y N -1.896 118.345 120.300 -0.098 0.000 2.389 30 Y HA 0.005 4.555 4.550 -0.000 0.000 0.292 30 Y C 2.550 178.443 175.900 -0.013 0.000 1.117 30 Y CA 0.571 58.625 58.100 -0.077 0.000 1.195 30 Y CB 0.166 38.592 38.460 -0.057 0.000 1.076 30 Y HN 0.033 nan 8.280 nan 0.000 0.548 31 V N -0.211 119.785 119.914 0.137 0.000 2.343 31 V HA -0.303 3.817 4.120 -0.000 0.000 0.247 31 V C 2.105 178.215 176.094 0.026 0.000 1.051 31 V CA 2.252 64.605 62.300 0.087 0.000 1.036 31 V CB -0.981 30.884 31.823 0.070 0.000 0.654 31 V HN 0.430 nan 8.190 nan 0.000 0.451 32 S N 0.607 116.287 115.700 -0.032 0.000 2.420 32 S HA -0.287 4.183 4.470 -0.000 0.000 0.237 32 S C 1.600 176.167 174.600 -0.054 0.000 1.023 32 S CA 1.547 59.713 58.200 -0.057 0.000 0.991 32 S CB -0.429 62.706 63.200 -0.109 0.000 0.792 32 S HN 0.825 nan 8.310 nan 0.000 0.488 33 Q N 0.417 120.184 119.800 -0.055 0.000 2.247 33 Q HA 0.393 4.733 4.340 -0.000 0.000 0.204 33 Q C 1.212 177.237 176.000 0.043 0.000 0.872 33 Q CA 0.210 55.997 55.803 -0.026 0.000 0.951 33 Q CB 0.207 28.912 28.738 -0.055 0.000 1.099 33 Q HN 0.577 nan 8.270 nan 0.000 0.501 34 G N 1.867 110.706 108.800 0.066 0.000 2.168 34 G HA2 -0.250 3.709 3.960 -0.000 0.000 0.257 34 G HA3 -0.250 3.709 3.960 -0.000 0.000 0.257 34 G C -0.070 174.940 174.900 0.184 0.000 0.997 34 G CA 0.277 45.442 45.100 0.108 0.000 0.708 34 G HN 0.054 nan 8.290 nan 0.000 0.520 35 K N -0.508 120.022 120.400 0.216 0.000 2.143 35 K HA 0.451 4.770 4.320 -0.000 0.000 0.272 35 K C 0.329 177.169 176.600 0.400 0.000 1.001 35 K CA -0.964 55.510 56.287 0.312 0.000 0.915 35 K CB 0.751 33.438 32.500 0.312 0.000 1.047 35 K HN 0.203 nan 8.250 nan 0.000 0.458 36 W N 2.974 124.329 121.300 0.092 0.000 2.049 36 W HA 0.291 4.951 4.660 -0.000 0.000 0.356 36 W C 0.632 177.165 176.519 0.023 0.000 1.323 36 W CA -0.267 57.101 57.345 0.038 0.000 1.336 36 W CB -0.103 29.347 29.460 -0.016 0.000 1.176 36 W HN 0.513 nan 8.180 nan 0.000 0.623 37 F N -1.640 118.255 119.950 -0.092 0.000 2.643 37 F HA 0.792 5.319 4.527 -0.000 0.000 0.314 37 F C -1.347 174.317 175.800 -0.227 0.000 1.096 37 F CA -1.720 56.060 58.000 -0.367 0.000 0.953 37 F CB 0.972 39.382 39.000 -0.984 0.000 1.345 37 F HN -0.072 nan 8.300 nan 0.000 0.468 38 V N 3.470 123.298 119.914 -0.143 0.000 2.325 38 V HA 0.310 4.430 4.120 -0.000 0.000 0.280 38 V C -0.478 175.523 176.094 -0.156 0.000 1.016 38 V CA -0.578 61.651 62.300 -0.119 0.000 0.818 38 V CB 1.309 33.080 31.823 -0.087 0.000 1.019 38 V HN 0.837 nan 8.190 nan 0.000 0.434 39 L N 6.890 128.059 121.223 -0.091 0.000 2.319 39 L HA 0.596 4.936 4.340 -0.000 0.000 0.280 39 L C -0.866 175.967 176.870 -0.061 0.000 1.099 39 L CA -0.186 54.555 54.840 -0.166 0.000 0.828 39 L CB 0.457 42.523 42.059 0.012 0.000 1.150 39 L HN 0.677 nan 8.230 nan 0.000 0.442 40 F N 2.400 122.246 119.950 -0.173 0.000 2.539 40 F HA 0.669 5.196 4.527 -0.000 0.000 0.318 40 F C -0.225 175.442 175.800 -0.222 0.000 1.135 40 F CA -0.842 57.056 58.000 -0.170 0.000 0.915 40 F CB 1.065 39.928 39.000 -0.229 0.000 1.176 40 F HN 0.352 nan 8.300 nan 0.000 0.440 41 S N 2.479 118.125 115.700 -0.090 0.000 2.621 41 S HA 0.734 5.204 4.470 -0.000 0.000 0.302 41 S C -1.284 173.047 174.600 -0.448 0.000 1.093 41 S CA -0.579 57.525 58.200 -0.159 0.000 1.017 41 S CB 1.495 64.731 63.200 0.061 0.000 1.077 41 S HN 0.815 nan 8.310 nan 0.000 0.517 42 H N 0.006 119.246 119.070 0.284 0.000 2.996 42 H HA 0.345 4.900 4.556 -0.000 0.000 0.368 42 H C -2.536 172.908 175.328 0.192 0.000 1.185 42 H CA -1.703 54.502 56.048 0.262 0.000 1.160 42 H CB 1.539 31.499 29.762 0.331 0.000 1.820 42 H HN 0.338 nan 8.280 nan 0.000 0.547 43 P HA 0.040 nan 4.420 nan 0.000 0.219 43 P C -0.204 177.162 177.300 0.111 0.000 1.150 43 P CA 1.211 64.408 63.100 0.162 0.000 0.814 43 P CB 0.730 32.522 31.700 0.154 0.000 0.787 44 A N -1.658 121.207 122.820 0.076 0.000 2.583 44 A HA 0.410 4.730 4.320 -0.000 0.000 0.292 44 A C -1.566 175.798 177.584 -0.366 0.000 1.045 44 A CA -0.716 51.287 52.037 -0.058 0.000 0.672 44 A CB 0.235 19.196 19.000 -0.064 0.000 1.283 44 A HN -0.228 nan 8.150 nan 0.000 0.419 45 D N -0.119 119.998 120.400 -0.471 0.000 2.360 45 D HA 0.527 5.166 4.640 -0.000 0.000 0.242 45 D C 0.289 175.863 176.300 -1.210 0.000 1.184 45 D CA 0.414 53.654 54.000 -1.267 0.000 0.930 45 D CB -0.158 40.274 40.800 -0.612 0.000 1.161 45 D HN 0.571 nan 8.370 nan 0.000 0.447 46 F N -1.486 117.203 119.950 -2.102 0.000 3.067 46 F HA -0.240 4.287 4.527 -0.000 0.000 0.279 46 F C 0.589 175.931 175.800 -0.763 0.000 0.945 46 F CA 0.524 57.766 58.000 -1.263 0.000 0.948 46 F CB -2.185 36.351 39.000 -0.774 0.000 0.898 46 F HN 0.153 nan 8.300 nan 0.000 0.746 47 T N -2.403 111.788 114.554 -0.605 0.000 2.855 47 T HA 0.557 4.907 4.350 -0.000 0.000 0.281 47 T C -1.363 173.250 174.700 -0.144 0.000 1.007 47 T CA -1.819 60.119 62.100 -0.270 0.000 1.009 47 T CB 2.727 71.474 68.868 -0.201 0.000 0.983 47 T HN -0.161 nan 8.240 nan 0.000 0.455 48 P HA -0.009 nan 4.420 nan 0.000 0.217 48 P C 1.762 179.064 177.300 0.002 0.000 1.154 48 P CA 0.423 63.507 63.100 -0.026 0.000 0.841 48 P CB -0.174 31.516 31.700 -0.017 0.000 0.788 49 V N 0.582 120.503 119.914 0.011 0.000 2.287 49 V HA -0.285 3.835 4.120 -0.000 0.000 0.248 49 V C 2.838 178.950 176.094 0.030 0.000 1.053 49 V CA 2.275 64.596 62.300 0.035 0.000 1.027 49 V CB -1.719 30.142 31.823 0.064 0.000 0.646 49 V HN 0.163 nan 8.190 nan 0.000 0.447 50 C N -0.450 118.846 119.300 -0.006 0.000 2.440 50 C HA -0.131 4.328 4.460 -0.000 0.000 0.278 50 C C 2.983 177.740 174.990 -0.389 0.000 1.295 50 C CA 1.489 60.390 59.018 -0.196 0.000 1.738 50 C CB -1.303 26.227 27.740 -0.350 0.000 1.987 50 C HN 0.641 nan 8.230 nan 0.000 0.492 51 T N 1.130 115.581 114.554 -0.171 0.000 2.746 51 T HA -0.190 4.160 4.350 -0.000 0.000 0.267 51 T C 1.979 176.667 174.700 -0.019 0.000 1.039 51 T CA 2.357 64.370 62.100 -0.146 0.000 1.142 51 T CB -0.604 68.302 68.868 0.062 0.000 0.866 51 T HN 0.834 nan 8.240 nan 0.000 0.444 52 T N 1.025 115.595 114.554 0.026 0.000 2.746 52 T HA -0.088 4.262 4.350 -0.000 0.000 0.267 52 T C 1.756 176.498 174.700 0.071 0.000 1.039 52 T CA 1.259 63.394 62.100 0.058 0.000 1.142 52 T CB -0.385 68.507 68.868 0.042 0.000 0.866 52 T HN 0.485 nan 8.240 nan 0.000 0.444 53 E N 0.287 120.541 120.200 0.089 0.000 2.072 53 E HA -0.016 4.334 4.350 -0.000 0.000 0.191 53 E C 1.936 178.756 176.600 0.367 0.000 0.985 53 E CA 0.900 57.384 56.400 0.139 0.000 0.801 53 E CB -0.283 29.552 29.700 0.225 0.000 0.750 53 E HN 0.431 nan 8.360 nan 0.000 0.452 54 F N 0.736 120.756 119.950 0.116 0.000 2.126 54 F HA -0.191 4.336 4.527 -0.000 0.000 0.299 54 F C 2.323 178.231 175.800 0.180 0.000 1.096 54 F CA 0.712 58.827 58.000 0.193 0.000 1.255 54 F CB -0.914 38.020 39.000 -0.109 0.000 0.997 54 F HN -0.118 nan 8.300 nan 0.000 0.479 55 V N -1.623 118.462 119.914 0.284 0.000 2.548 55 V HA -0.198 3.922 4.120 -0.000 0.000 0.249 55 V C 2.491 178.675 176.094 0.150 0.000 1.055 55 V CA 1.687 64.095 62.300 0.180 0.000 1.065 55 V CB -0.623 31.280 31.823 0.134 0.000 0.681 55 V HN 0.352 nan 8.190 nan 0.000 0.462 56 S N -0.567 115.192 115.700 0.098 0.000 2.368 56 S HA -0.134 4.336 4.470 -0.000 0.000 0.224 56 S C 1.862 176.457 174.600 -0.008 0.000 1.029 56 S CA 1.532 59.719 58.200 -0.020 0.000 0.988 56 S CB -0.353 62.749 63.200 -0.163 0.000 0.838 56 S HN 0.551 nan 8.310 nan 0.000 0.462 57 F N 1.537 121.500 119.950 0.022 0.000 2.186 57 F HA 0.024 4.550 4.527 -0.000 0.000 0.299 57 F C 2.559 178.482 175.800 0.205 0.000 1.090 57 F CA 0.804 58.804 58.000 0.001 0.000 1.307 57 F CB -0.404 38.415 39.000 -0.302 0.000 1.019 57 F HN 0.274 nan 8.300 nan 0.000 0.489 58 A N 0.444 123.541 122.820 0.461 0.000 1.902 58 A HA -0.173 4.147 4.320 -0.000 0.000 0.217 58 A C 2.210 179.962 177.584 0.280 0.000 1.181 58 A CA 1.320 53.565 52.037 0.347 0.000 0.623 58 A CB -0.562 18.539 19.000 0.169 0.000 0.818 58 A HN 0.271 nan 8.150 nan 0.000 0.443 59 R N -0.726 119.900 120.500 0.209 0.000 2.189 59 R HA -0.022 4.318 4.340 -0.000 0.000 0.223 59 R C 1.178 177.586 176.300 0.181 0.000 1.092 59 R CA 1.149 57.344 56.100 0.158 0.000 0.989 59 R CB -0.171 30.190 30.300 0.101 0.000 0.876 59 R HN 0.428 nan 8.270 nan 0.000 0.457 60 R N -0.393 120.248 120.500 0.235 0.000 2.507 60 R HA 0.057 4.397 4.340 -0.000 0.000 0.298 60 R C 0.998 177.530 176.300 0.387 0.000 0.999 60 R CA -0.219 56.012 56.100 0.219 0.000 1.082 60 R CB 0.125 30.520 30.300 0.159 0.000 1.246 60 R HN 0.192 nan 8.270 nan 0.000 0.553 61 Y N 1.677 122.145 120.300 0.281 0.000 2.181 61 Y HA -0.208 4.342 4.550 -0.000 0.000 0.288 61 Y C 1.935 177.982 175.900 0.245 0.000 1.146 61 Y CA 1.623 59.905 58.100 0.304 0.000 1.164 61 Y CB 0.325 38.934 38.460 0.247 0.000 0.982 61 Y HN -0.045 nan 8.280 nan 0.000 0.515 62 E N 0.543 120.858 120.200 0.191 0.000 2.118 62 E HA -0.210 4.140 4.350 -0.000 0.000 0.195 62 E C 1.823 178.419 176.600 -0.007 0.000 0.992 62 E CA 1.473 57.901 56.400 0.048 0.000 0.804 62 E CB -0.451 29.310 29.700 0.101 0.000 0.741 62 E HN 0.600 nan 8.360 nan 0.000 0.458 63 D N -0.683 119.718 120.400 0.003 0.000 2.178 63 D HA -0.108 4.532 4.640 -0.000 0.000 0.201 63 D C 1.863 178.051 176.300 -0.187 0.000 0.980 63 D CA 0.635 54.578 54.000 -0.094 0.000 0.842 63 D CB -0.262 40.422 40.800 -0.195 0.000 0.948 63 D HN 0.192 nan 8.370 nan 0.000 0.472 64 F N 0.892 120.769 119.950 -0.121 0.000 2.149 64 F HA -0.108 4.418 4.527 -0.000 0.000 0.294 64 F C 2.584 178.280 175.800 -0.173 0.000 1.095 64 F CA 0.503 58.414 58.000 -0.147 0.000 1.276 64 F CB 0.015 38.942 39.000 -0.122 0.000 1.023 64 F HN -0.204 nan 8.300 nan 0.000 0.480 65 Q N 0.321 120.070 119.800 -0.084 0.000 2.077 65 Q HA -0.233 4.106 4.340 -0.000 0.000 0.206 65 Q C 2.204 178.173 176.000 -0.051 0.000 0.989 65 Q CA 1.420 57.146 55.803 -0.128 0.000 0.853 65 Q CB -0.740 27.862 28.738 -0.227 0.000 0.907 65 Q HN 0.350 nan 8.270 nan 0.000 0.418 66 R N 0.012 120.486 120.500 -0.044 0.000 2.159 66 R HA -0.035 4.305 4.340 -0.000 0.000 0.237 66 R C 1.949 178.229 176.300 -0.035 0.000 1.131 66 R CA 0.689 56.774 56.100 -0.025 0.000 0.982 66 R CB -0.058 30.233 30.300 -0.015 0.000 0.868 66 R HN 0.229 nan 8.270 nan 0.000 0.453 67 L N -0.798 120.390 121.223 -0.060 0.000 2.558 67 L HA 0.185 4.524 4.340 -0.000 0.000 0.225 67 L C 0.809 177.621 176.870 -0.098 0.000 1.128 67 L CA 0.406 55.185 54.840 -0.101 0.000 0.868 67 L CB 0.329 42.287 42.059 -0.168 0.000 1.006 67 L HN 0.446 nan 8.230 nan 0.000 0.454 68 G N 1.210 109.992 108.800 -0.030 0.000 2.289 68 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.280 68 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.280 68 G C -0.323 174.619 174.900 0.069 0.000 1.089 68 G CA -0.008 45.107 45.100 0.025 0.000 0.939 68 G HN 0.103 nan 8.290 nan 0.000 0.499 69 V N 0.898 120.858 119.914 0.078 0.000 2.444 69 V HA 0.448 4.568 4.120 -0.000 0.000 0.294 69 V C -0.221 175.921 176.094 0.080 0.000 1.022 69 V CA -1.140 61.244 62.300 0.139 0.000 0.850 69 V CB 1.789 33.759 31.823 0.246 0.000 0.992 69 V HN 0.337 nan 8.190 nan 0.000 0.426 70 D N 3.866 124.299 120.400 0.055 0.000 2.312 70 D HA 0.614 5.253 4.640 -0.000 0.000 0.248 70 D C -0.268 175.912 176.300 -0.200 0.000 1.086 70 D CA -0.142 53.849 54.000 -0.015 0.000 0.948 70 D CB 1.950 42.830 40.800 0.133 0.000 1.162 70 D HN 0.290 nan 8.370 nan 0.000 0.446 71 L N 0.977 122.053 121.223 -0.245 0.000 2.334 71 L HA 0.637 4.977 4.340 -0.000 0.000 0.273 71 L C -0.157 176.397 176.870 -0.528 0.000 1.013 71 L CA -0.855 53.693 54.840 -0.487 0.000 0.816 71 L CB 1.957 43.579 42.059 -0.729 0.000 1.278 71 L HN 0.202 nan 8.230 nan 0.000 0.431 72 I N 0.496 120.568 120.570 -0.830 0.000 2.680 72 I HA 0.586 4.756 4.170 -0.000 0.000 0.291 72 I C -0.299 175.007 176.117 -1.351 0.000 1.244 72 I CA -0.185 60.655 61.300 -0.766 0.000 1.042 72 I CB 1.995 39.737 38.000 -0.429 0.000 1.277 72 I HN 0.650 nan 8.210 nan 0.000 0.423 73 G N 6.744 114.917 108.800 -1.044 0.000 2.488 73 G HA2 0.635 4.595 3.960 -0.000 0.000 0.318 73 G HA3 0.635 4.595 3.960 -0.000 0.000 0.318 73 G C -1.558 173.133 174.900 -0.348 0.000 1.188 73 G CA -0.462 44.086 45.100 -0.921 0.000 0.944 73 G HN 0.455 nan 8.290 nan 0.000 0.495 74 L N 0.240 121.412 121.223 -0.086 0.000 2.505 74 L HA 0.777 5.117 4.340 -0.000 0.000 0.266 74 L C -1.013 175.999 176.870 0.237 0.000 0.954 74 L CA -0.635 54.239 54.840 0.058 0.000 0.852 74 L CB 1.329 43.398 42.059 0.018 0.000 1.282 74 L HN 0.669 nan 8.230 nan 0.000 0.403 75 S N 3.263 119.135 115.700 0.286 0.000 2.541 75 S HA 0.683 5.152 4.470 -0.000 0.000 0.271 75 S C -1.063 173.739 174.600 0.335 0.000 1.133 75 S CA -0.407 58.004 58.200 0.351 0.000 0.876 75 S CB 1.822 65.262 63.200 0.399 0.000 1.105 75 S HN 0.442 nan 8.310 nan 0.000 0.470 76 V N 4.536 124.594 119.914 0.240 0.000 2.153 76 V HA 0.475 4.595 4.120 -0.000 0.000 0.250 76 V C -0.310 175.876 176.094 0.154 0.000 1.334 76 V CA 0.035 62.433 62.300 0.163 0.000 1.249 76 V CB -0.870 31.013 31.823 0.100 0.000 1.371 76 V HN 0.756 nan 8.190 nan 0.000 0.498 77 D N 0.538 121.051 120.400 0.187 0.000 2.764 77 D HA 0.260 4.900 4.640 -0.000 0.000 0.293 77 D C -0.500 175.739 176.300 -0.102 0.000 1.287 77 D CA -0.325 53.749 54.000 0.123 0.000 0.768 77 D CB 2.194 43.134 40.800 0.233 0.000 1.288 77 D HN 0.454 nan 8.370 nan 0.000 0.426 78 S N -0.796 114.824 115.700 -0.133 0.000 2.632 78 S HA 0.320 4.790 4.470 -0.000 0.000 0.271 78 S C 1.328 175.619 174.600 -0.516 0.000 1.260 78 S CA -0.606 57.467 58.200 -0.213 0.000 1.010 78 S CB 1.573 64.825 63.200 0.087 0.000 0.965 78 S HN 0.278 nan 8.310 nan 0.000 0.534 79 V N 1.417 121.012 119.914 -0.532 0.000 2.278 79 V HA -0.228 3.892 4.120 -0.000 0.000 0.251 79 V C 1.894 177.752 176.094 -0.393 0.000 1.062 79 V CA 2.329 64.309 62.300 -0.533 0.000 1.038 79 V CB -1.209 30.265 31.823 -0.582 0.000 0.646 79 V HN 0.862 nan 8.190 nan 0.000 0.447 80 F N 0.190 120.134 119.950 -0.010 0.000 2.025 80 F HA -0.220 4.307 4.527 -0.000 0.000 0.297 80 F C 2.777 178.652 175.800 0.126 0.000 1.132 80 F CA 1.885 59.920 58.000 0.058 0.000 1.191 80 F CB -1.447 37.581 39.000 0.046 0.000 0.963 80 F HN 0.017 nan 8.300 nan 0.000 0.481 81 S N -0.812 115.071 115.700 0.305 0.000 2.372 81 S HA -0.283 4.187 4.470 -0.000 0.000 0.227 81 S C 1.808 176.644 174.600 0.393 0.000 1.044 81 S CA 1.823 60.232 58.200 0.348 0.000 1.050 81 S CB -0.601 62.779 63.200 0.299 0.000 0.901 81 S HN 0.383 nan 8.310 nan 0.000 0.447 82 H N 0.915 120.103 119.070 0.196 0.000 2.353 82 H HA -0.005 4.551 4.556 -0.000 0.000 0.298 82 H C 2.034 177.456 175.328 0.157 0.000 1.103 82 H CA 1.234 57.410 56.048 0.213 0.000 1.293 82 H CB -0.621 29.219 29.762 0.130 0.000 1.372 82 H HN 0.408 nan 8.280 nan 0.000 0.501 83 I N 0.058 120.784 120.570 0.259 0.000 2.353 83 I HA -0.172 3.998 4.170 -0.000 0.000 0.248 83 I C 2.111 178.363 176.117 0.223 0.000 1.119 83 I CA 0.741 62.152 61.300 0.184 0.000 1.417 83 I CB -0.072 38.011 38.000 0.138 0.000 1.078 83 I HN 0.061 nan 8.210 nan 0.000 0.421 84 K N 0.167 120.745 120.400 0.298 0.000 2.057 84 K HA -0.208 4.112 4.320 -0.000 0.000 0.206 84 K C 1.787 178.637 176.600 0.415 0.000 1.050 84 K CA 1.188 57.707 56.287 0.386 0.000 0.935 84 K CB -0.677 32.112 32.500 0.481 0.000 0.715 84 K HN 0.380 nan 8.250 nan 0.000 0.439 85 W N 2.932 124.156 121.300 -0.127 0.000 2.335 85 W HA -0.152 4.507 4.660 -0.000 0.000 0.311 85 W C 1.669 178.127 176.519 -0.102 0.000 1.213 85 W CA 1.367 58.365 57.345 -0.579 0.000 1.274 85 W CB -0.267 28.669 29.460 -0.872 0.000 1.148 85 W HN 0.019 nan 8.180 nan 0.000 0.498 86 K N -0.103 120.337 120.400 0.067 0.000 2.026 86 K HA -0.189 4.131 4.320 -0.000 0.000 0.208 86 K C 1.884 178.554 176.600 0.116 0.000 1.048 86 K CA 1.878 58.161 56.287 -0.007 0.000 0.929 86 K CB -0.472 31.998 32.500 -0.049 0.000 0.713 86 K HN 0.233 nan 8.250 nan 0.000 0.439 87 E N -0.088 120.223 120.200 0.186 0.000 2.085 87 E HA -0.236 4.114 4.350 -0.000 0.000 0.194 87 E C 1.754 178.538 176.600 0.307 0.000 0.994 87 E CA 1.345 57.871 56.400 0.211 0.000 0.801 87 E CB -0.167 29.670 29.700 0.229 0.000 0.743 87 E HN 0.439 nan 8.360 nan 0.000 0.453 88 W N 1.323 122.743 121.300 0.200 0.000 2.381 88 W HA -0.133 4.527 4.660 -0.000 0.000 0.301 88 W C 1.847 178.496 176.519 0.216 0.000 1.205 88 W CA 1.006 58.502 57.345 0.252 0.000 1.285 88 W CB -0.048 29.569 29.460 0.261 0.000 1.133 88 W HN -0.078 nan 8.180 nan 0.000 0.521 89 I N 0.726 121.732 120.570 0.726 0.000 2.099 89 I HA -0.362 3.808 4.170 -0.000 0.000 0.239 89 I C 2.440 178.685 176.117 0.214 0.000 1.066 89 I CA 2.137 63.736 61.300 0.499 0.000 1.324 89 I CB -0.968 37.167 38.000 0.225 0.000 1.037 89 I HN 0.072 nan 8.210 nan 0.000 0.401 90 E N 0.968 121.249 120.200 0.136 0.000 2.130 90 E HA -0.311 4.038 4.350 -0.000 0.000 0.196 90 E C 2.324 178.938 176.600 0.023 0.000 0.998 90 E CA 1.611 58.046 56.400 0.059 0.000 0.806 90 E CB -0.031 29.691 29.700 0.035 0.000 0.738 90 E HN 0.308 nan 8.360 nan 0.000 0.459 91 R N -0.956 119.565 120.500 0.037 0.000 2.075 91 R HA -0.078 4.262 4.340 -0.000 0.000 0.226 91 R C 1.992 178.132 176.300 -0.267 0.000 1.114 91 R CA 1.530 57.579 56.100 -0.085 0.000 0.972 91 R CB -0.057 30.214 30.300 -0.047 0.000 0.869 91 R HN 0.368 nan 8.270 nan 0.000 0.437 92 H N -1.043 117.753 119.070 -0.457 0.000 2.553 92 H HA 0.131 4.687 4.556 -0.000 0.000 0.276 92 H C 1.646 176.811 175.328 -0.271 0.000 0.979 92 H CA 0.959 56.675 56.048 -0.553 0.000 1.268 92 H CB 0.652 29.641 29.762 -1.289 0.000 1.450 92 H HN 0.229 nan 8.280 nan 0.000 0.527 93 I N -0.500 120.055 120.570 -0.025 0.000 3.854 93 I HA 0.114 4.284 4.170 -0.000 0.000 0.312 93 I C 1.509 177.641 176.117 0.025 0.000 1.273 93 I CA 0.521 61.854 61.300 0.054 0.000 1.298 93 I CB 0.773 38.866 38.000 0.154 0.000 1.071 93 I HN 0.269 nan 8.210 nan 0.000 0.428 94 G N 1.749 110.548 108.800 -0.002 0.000 2.148 94 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.254 94 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.254 94 G C 0.155 175.060 174.900 0.008 0.000 0.981 94 G CA 0.098 45.192 45.100 -0.009 0.000 0.670 94 G HN 0.187 nan 8.290 nan 0.000 0.528 95 V N 0.864 120.794 119.914 0.026 0.000 2.384 95 V HA 0.510 4.630 4.120 -0.000 0.000 0.287 95 V C 0.829 176.921 176.094 -0.003 0.000 1.020 95 V CA -0.903 61.409 62.300 0.021 0.000 0.850 95 V CB 1.623 33.474 31.823 0.046 0.000 0.987 95 V HN 0.418 nan 8.190 nan 0.000 0.436 96 R N 4.786 125.266 120.500 -0.033 0.000 2.298 96 R HA 0.365 4.704 4.340 -0.000 0.000 0.310 96 R C -0.697 175.514 176.300 -0.149 0.000 1.068 96 R CA -0.636 55.418 56.100 -0.076 0.000 0.957 96 R CB 0.549 30.802 30.300 -0.077 0.000 1.003 96 R HN 0.512 nan 8.270 nan 0.000 0.454 97 I N 8.564 129.000 120.570 -0.222 0.000 2.294 97 I HA 0.164 4.334 4.170 -0.000 0.000 0.295 97 I C -1.507 174.284 176.117 -0.544 0.000 1.098 97 I CA -2.746 58.280 61.300 -0.456 0.000 1.277 97 I CB 0.930 38.586 38.000 -0.573 0.000 1.434 97 I HN 0.588 nan 8.210 nan 0.000 0.498 98 P HA 0.069 nan 4.420 nan 0.000 0.255 98 P C -0.065 177.127 177.300 -0.179 0.000 1.248 98 P CA 0.309 63.185 63.100 -0.373 0.000 0.807 98 P CB 0.064 31.395 31.700 -0.613 0.000 1.150 99 F N 0.026 119.877 119.950 -0.165 0.000 2.450 99 F HA 0.806 5.333 4.527 -0.000 0.000 0.328 99 F C -2.686 172.804 175.800 -0.516 0.000 1.068 99 F CA -3.930 53.955 58.000 -0.191 0.000 1.007 99 F CB -0.613 38.308 39.000 -0.131 0.000 1.251 99 F HN -0.343 nan 8.300 nan 0.000 0.492 100 P HA 0.301 nan 4.420 nan 0.000 0.275 100 P C -0.758 176.372 177.300 -0.282 0.000 1.228 100 P CA 0.079 62.761 63.100 -0.697 0.000 0.786 100 P CB 1.499 32.887 31.700 -0.520 0.000 0.927 101 I N 2.839 123.266 120.570 -0.237 0.000 2.406 101 I HA 0.334 4.504 4.170 -0.000 0.000 0.290 101 I C 0.590 176.720 176.117 0.021 0.000 0.999 101 I CA -1.114 60.100 61.300 -0.143 0.000 1.124 101 I CB 1.589 39.465 38.000 -0.206 0.000 1.289 101 I HN 0.147 nan 8.210 nan 0.000 0.441 102 I N 5.419 125.999 120.570 0.017 0.000 2.452 102 I HA 0.178 4.348 4.170 -0.000 0.000 0.287 102 I C 0.804 177.087 176.117 0.277 0.000 1.079 102 I CA 0.080 61.428 61.300 0.080 0.000 1.387 102 I CB 0.985 38.993 38.000 0.014 0.000 1.404 102 I HN 0.630 nan 8.210 nan 0.000 0.522 103 A N 4.941 127.857 122.820 0.161 0.000 2.350 103 A HA 0.194 4.514 4.320 -0.000 0.000 0.293 103 A C 0.032 177.640 177.584 0.040 0.000 1.231 103 A CA -0.149 51.885 52.037 -0.005 0.000 0.883 103 A CB -0.069 18.791 19.000 -0.233 0.000 1.133 103 A HN 0.706 nan 8.150 nan 0.000 0.533 104 D N 3.372 123.831 120.400 0.099 0.000 3.010 104 D HA 0.253 4.893 4.640 -0.000 0.000 0.347 104 D C -2.468 173.864 176.300 0.055 0.000 1.340 104 D CA -1.627 52.416 54.000 0.070 0.000 0.858 104 D CB 0.671 41.526 40.800 0.092 0.000 1.111 104 D HN 0.329 nan 8.370 nan 0.000 0.482 105 P HA 0.014 nan 4.420 nan 0.000 0.268 105 P C 0.303 177.618 177.300 0.024 0.000 1.205 105 P CA 0.411 63.527 63.100 0.027 0.000 0.771 105 P CB 1.426 33.136 31.700 0.018 0.000 0.858 106 Q N 1.573 121.388 119.800 0.024 0.000 3.367 106 Q HA -0.193 4.147 4.340 -0.000 0.000 0.180 106 Q C 1.059 177.071 176.000 0.020 0.000 1.072 106 Q CA 1.335 57.149 55.803 0.018 0.000 1.061 106 Q CB -2.235 26.511 28.738 0.014 0.000 0.903 106 Q HN 0.919 nan 8.270 nan 0.000 1.058 107 G N 0.069 108.887 108.800 0.029 0.000 2.176 107 G HA2 -0.354 3.606 3.960 -0.000 0.000 0.252 107 G HA3 -0.354 3.606 3.960 -0.000 0.000 0.252 107 G C 0.498 175.413 174.900 0.024 0.000 1.024 107 G CA 1.370 46.490 45.100 0.034 0.000 0.755 107 G HN 0.433 nan 8.290 nan 0.000 0.507 108 T N -0.564 114.000 114.554 0.017 0.000 2.746 108 T HA -0.113 4.237 4.350 -0.000 0.000 0.267 108 T C 2.494 177.194 174.700 0.000 0.000 1.039 108 T CA 1.658 63.761 62.100 0.006 0.000 1.142 108 T CB -0.141 68.727 68.868 0.001 0.000 0.866 108 T HN 0.358 nan 8.240 nan 0.000 0.444 109 V N 1.757 121.675 119.914 0.007 0.000 2.307 109 V HA -0.073 4.047 4.120 -0.000 0.000 0.245 109 V C 3.000 179.093 176.094 -0.002 0.000 1.045 109 V CA 1.547 63.846 62.300 -0.002 0.000 1.024 109 V CB -1.248 30.584 31.823 0.015 0.000 0.651 109 V HN 0.559 nan 8.190 nan 0.000 0.449 110 A N -0.174 122.663 122.820 0.029 0.000 1.969 110 A HA -0.218 4.102 4.320 -0.000 0.000 0.218 110 A C 2.378 179.987 177.584 0.042 0.000 1.169 110 A CA 1.875 53.944 52.037 0.053 0.000 0.635 110 A CB -0.514 18.532 19.000 0.078 0.000 0.810 110 A HN 0.473 nan 8.150 nan 0.000 0.445 111 R N -0.986 119.528 120.500 0.023 0.000 2.073 111 R HA -0.153 4.187 4.340 -0.000 0.000 0.234 111 R C 2.399 178.697 176.300 -0.003 0.000 1.134 111 R CA 1.580 57.688 56.100 0.014 0.000 0.952 111 R CB -0.206 30.098 30.300 0.007 0.000 0.850 111 R HN 0.329 nan 8.270 nan 0.000 0.433 112 R N 0.894 121.378 120.500 -0.026 0.000 2.091 112 R HA -0.071 4.269 4.340 -0.000 0.000 0.238 112 R C 1.664 177.911 176.300 -0.089 0.000 1.136 112 R CA 1.545 57.609 56.100 -0.061 0.000 0.959 112 R CB -0.622 29.629 30.300 -0.082 0.000 0.856 112 R HN 0.308 nan 8.270 nan 0.000 0.437 113 L N -0.500 120.670 121.223 -0.088 0.000 2.645 113 L HA 0.237 4.576 4.340 -0.000 0.000 0.235 113 L C 1.033 177.956 176.870 0.089 0.000 1.150 113 L CA 0.415 55.200 54.840 -0.091 0.000 0.911 113 L CB -0.244 41.693 42.059 -0.204 0.000 1.077 113 L HN 0.492 nan 8.230 nan 0.000 0.438 114 G N 0.323 109.159 108.800 0.060 0.000 2.168 114 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.257 114 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.257 114 G C 0.758 175.727 174.900 0.115 0.000 0.997 114 G CA 0.404 45.552 45.100 0.080 0.000 0.708 114 G HN 0.410 nan 8.290 nan 0.000 0.520 115 L N -1.433 119.877 121.223 0.144 0.000 2.558 115 L HA 0.441 4.780 4.340 -0.000 0.000 0.225 115 L C 1.542 178.478 176.870 0.111 0.000 1.128 115 L CA 0.434 55.379 54.840 0.174 0.000 0.868 115 L CB -0.072 42.118 42.059 0.218 0.000 1.006 115 L HN 0.309 nan 8.230 nan 0.000 0.454 122 T N -1.862 112.611 114.554 -0.136 0.000 10.068 122 T HA -0.321 4.029 4.350 -0.000 0.000 0.348 122 T C 1.221 175.884 174.700 -0.062 0.000 1.887 122 T CA 2.388 64.422 62.100 -0.109 0.000 3.059 122 T CB -2.543 66.280 68.868 -0.075 0.000 2.181 122 T HN 1.234 nan 8.240 nan 0.000 0.815 123 H N 1.871 120.979 119.070 0.063 0.000 2.353 123 H HA -0.009 4.547 4.556 -0.000 0.000 0.300 123 H C 2.843 178.226 175.328 0.092 0.000 1.090 123 H CA 2.337 58.429 56.048 0.073 0.000 1.327 123 H CB -1.160 28.636 29.762 0.057 0.000 1.383 123 H HN 0.908 nan 8.280 nan 0.000 0.508 124 T N -0.218 114.448 114.554 0.187 0.000 3.052 124 T HA -0.042 4.308 4.350 -0.000 0.000 0.270 124 T C 1.131 175.932 174.700 0.169 0.000 1.147 124 T CA 0.330 62.524 62.100 0.156 0.000 1.089 124 T CB -0.935 67.998 68.868 0.107 0.000 0.875 124 T HN -0.014 nan 8.240 nan 0.000 0.541 125 V N 2.835 122.842 119.914 0.154 0.000 2.242 125 V HA 0.357 4.477 4.120 -0.000 0.000 0.242 125 V C 0.580 176.781 176.094 0.178 0.000 1.240 125 V CA -0.097 62.300 62.300 0.161 0.000 1.211 125 V CB -1.237 30.666 31.823 0.132 0.000 1.338 125 V HN 0.409 nan 8.190 nan 0.000 0.499 126 R N 1.773 122.396 120.500 0.205 0.000 2.831 126 R HA 0.829 5.169 4.340 -0.000 0.000 0.266 126 R C -0.158 176.240 176.300 0.164 0.000 1.051 126 R CA -0.498 55.711 56.100 0.181 0.000 0.943 126 R CB 2.530 32.961 30.300 0.219 0.000 1.228 126 R HN 0.693 nan 8.270 nan 0.000 0.467 127 G N 0.236 109.061 108.800 0.042 0.000 2.801 127 G HA2 0.063 4.023 3.960 -0.000 0.000 0.648 127 G HA3 0.063 4.023 3.960 -0.000 0.000 0.648 127 G C -1.712 173.083 174.900 -0.175 0.000 1.415 127 G CA -0.974 43.973 45.100 -0.254 0.000 0.887 127 G HN 0.314 nan 8.290 nan 0.000 0.627 128 V N 2.078 121.760 119.914 -0.385 0.000 2.540 128 V HA 0.773 4.892 4.120 -0.000 0.000 0.302 128 V C -0.580 175.293 176.094 -0.369 0.000 1.035 128 V CA -0.739 61.482 62.300 -0.131 0.000 0.873 128 V CB 1.609 33.422 31.823 -0.017 0.000 0.992 128 V HN 0.631 nan 8.190 nan 0.000 0.428 129 F N 4.572 124.486 119.950 -0.060 0.000 2.426 129 F HA 0.603 5.130 4.527 -0.000 0.000 0.348 129 F C 0.190 175.907 175.800 -0.137 0.000 1.124 129 F CA -0.608 57.354 58.000 -0.063 0.000 1.008 129 F CB 1.537 40.555 39.000 0.029 0.000 1.139 129 F HN 0.242 nan 8.300 nan 0.000 0.452 130 I N 4.899 125.481 120.570 0.019 0.000 2.306 130 I HA 0.357 4.527 4.170 -0.000 0.000 0.288 130 I C -0.845 175.194 176.117 -0.130 0.000 1.036 130 I CA -0.702 60.590 61.300 -0.014 0.000 1.221 130 I CB 0.960 39.021 38.000 0.101 0.000 1.385 130 I HN 0.189 nan 8.210 nan 0.000 0.472 131 V N 5.552 125.213 119.914 -0.422 0.000 2.417 131 V HA 0.232 4.352 4.120 -0.000 0.000 0.291 131 V C -0.100 175.574 176.094 -0.700 0.000 1.024 131 V CA -0.722 61.175 62.300 -0.673 0.000 0.861 131 V CB 1.850 32.857 31.823 -1.361 0.000 0.985 131 V HN 0.756 nan 8.190 nan 0.000 0.436 132 D N 4.341 124.191 120.400 -0.918 0.000 2.451 132 D HA 0.374 5.014 4.640 -0.000 0.000 0.259 132 D C 1.061 176.814 176.300 -0.911 0.000 1.201 132 D CA -0.114 52.841 54.000 -1.742 0.000 1.028 132 D CB 1.474 41.163 40.800 -1.851 0.000 1.095 132 D HN 0.469 nan 8.370 nan 0.000 0.539 133 A N -0.250 122.065 122.820 -0.841 0.000 2.168 133 A HA -0.074 4.246 4.320 -0.000 0.000 0.215 133 A C 1.901 179.410 177.584 -0.125 0.000 1.152 133 A CA 0.615 52.525 52.037 -0.212 0.000 0.716 133 A CB -0.526 18.482 19.000 0.012 0.000 0.794 133 A HN 0.527 nan 8.150 nan 0.000 0.465 134 R N -1.306 119.077 120.500 -0.194 0.000 2.317 134 R HA 0.224 4.563 4.340 -0.000 0.000 0.208 134 R C 1.192 177.455 176.300 -0.062 0.000 0.914 134 R CA 0.515 56.557 56.100 -0.096 0.000 1.060 134 R CB 0.026 30.271 30.300 -0.092 0.000 1.015 134 R HN 0.607 nan 8.270 nan 0.000 0.498 135 G N 0.548 109.303 108.800 -0.075 0.000 2.157 135 G HA2 -0.238 3.721 3.960 -0.000 0.000 0.248 135 G HA3 -0.238 3.721 3.960 -0.000 0.000 0.248 135 G C 0.029 174.924 174.900 -0.008 0.000 0.979 135 G CA -0.109 45.004 45.100 0.021 0.000 0.650 135 G HN 0.145 nan 8.290 nan 0.000 0.529 136 V N 2.160 121.997 119.914 -0.128 0.000 2.407 136 V HA 0.442 4.562 4.120 -0.000 0.000 0.278 136 V C 1.172 177.186 176.094 -0.133 0.000 1.037 136 V CA -0.763 61.478 62.300 -0.098 0.000 0.900 136 V CB 1.476 33.234 31.823 -0.107 0.000 0.983 136 V HN 0.320 nan 8.190 nan 0.000 0.459 137 I N 6.491 127.056 120.570 -0.008 0.000 2.668 137 I HA 0.127 4.297 4.170 -0.000 0.000 0.285 137 I C 1.216 177.327 176.117 -0.010 0.000 1.168 137 I CA 0.145 61.466 61.300 0.035 0.000 1.424 137 I CB 0.405 38.516 38.000 0.184 0.000 1.377 137 I HN 0.624 nan 8.210 nan 0.000 0.560 138 R N 3.359 123.842 120.500 -0.029 0.000 2.394 138 R HA 0.301 4.641 4.340 -0.000 0.000 0.220 138 R C -0.316 176.005 176.300 0.034 0.000 0.887 138 R CA 0.265 56.359 56.100 -0.010 0.000 1.034 138 R CB 0.766 31.056 30.300 -0.016 0.000 1.179 138 R HN 0.612 nan 8.270 nan 0.000 0.561 139 T N 0.576 115.147 114.554 0.029 0.000 3.128 139 T HA 0.456 4.805 4.350 -0.000 0.000 0.363 139 T C -1.092 173.570 174.700 -0.064 0.000 1.610 139 T CA -0.576 61.531 62.100 0.011 0.000 1.126 139 T CB 2.174 71.065 68.868 0.039 0.000 1.416 139 T HN -0.118 nan 8.240 nan 0.000 0.480 140 M N 2.777 122.304 119.600 -0.121 0.000 2.433 140 M HA 0.657 5.137 4.480 -0.000 0.000 0.290 140 M C -1.676 174.468 176.300 -0.260 0.000 1.173 140 M CA -0.640 54.451 55.300 -0.349 0.000 0.905 140 M CB 2.384 34.763 32.600 -0.368 0.000 1.692 140 M HN 0.360 nan 8.290 nan 0.000 0.462 141 L N 2.023 122.992 121.223 -0.423 0.000 2.401 141 L HA 0.598 4.938 4.340 -0.000 0.000 0.266 141 L C -1.699 174.905 176.870 -0.444 0.000 0.991 141 L CA -0.768 53.952 54.840 -0.201 0.000 0.818 141 L CB 2.033 44.121 42.059 0.049 0.000 1.321 141 L HN 0.620 nan 8.230 nan 0.000 0.413 142 Y N 1.271 121.567 120.300 -0.007 0.000 2.594 142 Y HA 0.419 4.969 4.550 -0.000 0.000 0.338 142 Y C -0.783 175.109 175.900 -0.013 0.000 1.019 142 Y CA -0.614 57.499 58.100 0.022 0.000 1.306 142 Y CB 0.759 39.203 38.460 -0.028 0.000 1.094 142 Y HN 0.294 nan 8.280 nan 0.000 0.534 143 Y N 4.308 124.666 120.300 0.097 0.000 2.299 143 Y HA 0.377 4.926 4.550 -0.000 0.000 0.326 143 Y C -1.870 174.097 175.900 0.111 0.000 1.164 143 Y CA -2.484 55.670 58.100 0.090 0.000 1.234 143 Y CB 0.664 39.163 38.460 0.065 0.000 1.219 143 Y HN 0.350 nan 8.280 nan 0.000 0.497 144 P HA 0.063 nan 4.420 nan 0.000 0.277 144 P C 0.393 177.802 177.300 0.182 0.000 1.271 144 P CA -0.395 62.808 63.100 0.172 0.000 0.795 144 P CB 0.735 32.497 31.700 0.104 0.000 1.101 145 M N -0.313 119.379 119.600 0.152 0.000 2.460 145 M HA -0.068 4.412 4.480 -0.000 0.000 0.263 145 M C 1.333 177.703 176.300 0.116 0.000 1.071 145 M CA 1.620 57.012 55.300 0.154 0.000 1.096 145 M CB -0.757 31.936 32.600 0.155 0.000 1.408 145 M HN 0.238 nan 8.290 nan 0.000 0.463 146 E N 1.282 121.535 120.200 0.088 0.000 2.489 146 E HA 0.098 4.448 4.350 -0.000 0.000 0.193 146 E C 0.163 176.812 176.600 0.082 0.000 1.057 146 E CA 0.136 56.574 56.400 0.064 0.000 0.866 146 E CB 0.191 29.911 29.700 0.033 0.000 0.916 146 E HN 0.614 nan 8.360 nan 0.000 0.500 147 L N 1.810 123.108 121.223 0.126 0.000 2.342 147 L HA 0.486 4.825 4.340 -0.000 0.000 0.276 147 L C 0.038 176.995 176.870 0.147 0.000 0.997 147 L CA -0.674 54.259 54.840 0.154 0.000 0.838 147 L CB 1.602 43.802 42.059 0.235 0.000 1.224 147 L HN 0.050 nan 8.230 nan 0.000 0.416 148 G N 4.062 112.897 108.800 0.058 0.000 2.483 148 G HA2 0.258 4.218 3.960 -0.000 0.000 0.248 148 G HA3 0.258 4.218 3.960 -0.000 0.000 0.248 148 G C 0.068 174.826 174.900 -0.235 0.000 1.248 148 G CA -0.431 44.641 45.100 -0.047 0.000 0.838 148 G HN 0.660 nan 8.290 nan 0.000 0.566 149 R N -0.564 119.633 120.500 -0.504 0.000 2.827 149 R HA 0.185 4.525 4.340 -0.000 0.000 0.269 149 R C -0.314 175.704 176.300 -0.469 0.000 1.048 149 R CA -0.393 55.171 56.100 -0.893 0.000 1.173 149 R CB 0.439 30.322 30.300 -0.695 0.000 1.070 149 R HN 0.354 nan 8.270 nan 0.000 0.498 150 L N 2.202 123.197 121.223 -0.380 0.000 2.295 150 L HA 0.179 4.518 4.340 -0.000 0.000 0.281 150 L C 0.292 177.024 176.870 -0.230 0.000 1.018 150 L CA -0.038 54.683 54.840 -0.198 0.000 0.841 150 L CB 1.751 43.776 42.059 -0.058 0.000 1.218 150 L HN 0.475 nan 8.230 nan 0.000 0.424 151 V N 3.491 123.225 119.914 -0.300 0.000 2.871 151 V HA -0.073 4.047 4.120 -0.000 0.000 0.256 151 V C 1.346 177.294 176.094 -0.243 0.000 1.082 151 V CA 1.399 63.461 62.300 -0.396 0.000 1.105 151 V CB -0.492 30.945 31.823 -0.644 0.000 0.713 151 V HN 0.778 nan 8.190 nan 0.000 0.473 152 D N 0.094 120.384 120.400 -0.184 0.000 2.317 152 D HA -0.136 4.503 4.640 -0.000 0.000 0.211 152 D C 2.037 178.262 176.300 -0.126 0.000 0.966 152 D CA 0.828 54.722 54.000 -0.177 0.000 0.876 152 D CB 0.278 41.039 40.800 -0.066 0.000 0.927 152 D HN 0.510 nan 8.370 nan 0.000 0.519 153 E N 1.364 121.520 120.200 -0.072 0.000 2.158 153 E HA -0.081 4.269 4.350 -0.000 0.000 0.191 153 E C 2.070 178.660 176.600 -0.016 0.000 0.982 153 E CA 0.514 56.907 56.400 -0.012 0.000 0.823 153 E CB -0.255 29.462 29.700 0.029 0.000 0.766 153 E HN 0.240 nan 8.360 nan 0.000 0.468 154 I N 0.322 120.876 120.570 -0.027 0.000 2.163 154 I HA -0.279 3.891 4.170 -0.000 0.000 0.243 154 I C 2.305 178.386 176.117 -0.062 0.000 1.085 154 I CA 0.972 62.298 61.300 0.043 0.000 1.347 154 I CB -0.345 37.757 38.000 0.170 0.000 1.044 154 I HN 0.154 nan 8.210 nan 0.000 0.408 155 L N 0.242 121.268 121.223 -0.328 0.000 2.012 155 L HA -0.238 4.102 4.340 -0.000 0.000 0.210 155 L C 2.844 179.469 176.870 -0.409 0.000 1.073 155 L CA 1.464 55.843 54.840 -0.769 0.000 0.748 155 L CB -0.570 40.544 42.059 -1.574 0.000 0.891 155 L HN 0.199 nan 8.230 nan 0.000 0.431 156 R N 0.454 120.869 120.500 -0.143 0.000 2.083 156 R HA -0.196 4.144 4.340 -0.000 0.000 0.237 156 R C 2.345 178.696 176.300 0.085 0.000 1.137 156 R CA 1.782 57.971 56.100 0.148 0.000 0.951 156 R CB -0.369 30.033 30.300 0.170 0.000 0.851 156 R HN 0.274 nan 8.270 nan 0.000 0.434 157 I N 0.675 121.266 120.570 0.035 0.000 2.091 157 I HA -0.335 3.834 4.170 -0.000 0.000 0.239 157 I C 2.386 178.502 176.117 -0.003 0.000 1.061 157 I CA 1.897 63.221 61.300 0.039 0.000 1.317 157 I CB -0.390 37.645 38.000 0.057 0.000 1.031 157 I HN 0.164 nan 8.210 nan 0.000 0.401 158 V N -0.891 118.987 119.914 -0.060 0.000 2.626 158 V HA -0.207 3.913 4.120 -0.000 0.000 0.252 158 V C 2.371 178.297 176.094 -0.280 0.000 1.067 158 V CA 1.951 64.114 62.300 -0.228 0.000 1.081 158 V CB -0.915 30.712 31.823 -0.327 0.000 0.686 158 V HN 0.353 nan 8.190 nan 0.000 0.468 159 K N 1.970 122.299 120.400 -0.118 0.000 2.116 159 K HA 0.197 4.517 4.320 -0.000 0.000 0.203 159 K C 2.073 178.639 176.600 -0.057 0.000 1.052 159 K CA 1.649 57.909 56.287 -0.044 0.000 0.952 159 K CB -0.724 31.882 32.500 0.177 0.000 0.729 159 K HN 0.454 nan 8.250 nan 0.000 0.446 160 A N 0.567 123.361 122.820 -0.043 0.000 1.930 160 A HA -0.046 4.274 4.320 -0.000 0.000 0.217 160 A C 1.933 179.402 177.584 -0.192 0.000 1.175 160 A CA 1.182 53.099 52.037 -0.200 0.000 0.627 160 A CB -0.553 18.372 19.000 -0.124 0.000 0.815 160 A HN 0.285 nan 8.150 nan 0.000 0.443 161 L N -0.185 120.982 121.223 -0.092 0.000 2.056 161 L HA -0.087 4.253 4.340 -0.000 0.000 0.207 161 L C 2.283 179.161 176.870 0.013 0.000 1.078 161 L CA 1.916 56.763 54.840 0.011 0.000 0.749 161 L CB -0.963 41.197 42.059 0.168 0.000 0.901 161 L HN 0.361 nan 8.230 nan 0.000 0.433 162 K N -0.869 119.453 120.400 -0.130 0.000 2.026 162 K HA -0.130 4.190 4.320 -0.000 0.000 0.208 162 K C 2.099 178.666 176.600 -0.055 0.000 1.048 162 K CA 1.062 57.289 56.287 -0.101 0.000 0.929 162 K CB -0.228 32.118 32.500 -0.256 0.000 0.713 162 K HN 0.195 nan 8.250 nan 0.000 0.439 163 L N 0.034 121.194 121.223 -0.106 0.000 2.012 163 L HA -0.180 4.160 4.340 -0.000 0.000 0.210 163 L C 2.532 179.333 176.870 -0.116 0.000 1.073 163 L CA 1.539 56.309 54.840 -0.117 0.000 0.748 163 L CB -0.965 40.966 42.059 -0.213 0.000 0.891 163 L HN 0.402 nan 8.230 nan 0.000 0.431 164 G N -0.311 108.405 108.800 -0.140 0.000 2.459 164 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.217 164 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.217 164 G C 1.108 175.990 174.900 -0.029 0.000 1.183 164 G CA 1.067 46.106 45.100 -0.102 0.000 0.776 164 G HN 0.295 nan 8.290 nan 0.000 0.552 165 D N 0.307 120.718 120.400 0.018 0.000 2.133 165 D HA -0.156 4.484 4.640 -0.000 0.000 0.192 165 D C 2.939 179.262 176.300 0.038 0.000 1.001 165 D CA 1.919 55.952 54.000 0.054 0.000 0.844 165 D CB -0.301 40.575 40.800 0.126 0.000 0.944 165 D HN 0.469 nan 8.370 nan 0.000 0.447 166 S N -0.884 114.834 115.700 0.029 0.000 2.456 166 S HA -0.002 4.468 4.470 -0.000 0.000 0.224 166 S C 1.590 176.201 174.600 0.020 0.000 1.035 166 S CA -0.008 58.209 58.200 0.029 0.000 0.940 166 S CB 0.050 63.269 63.200 0.031 0.000 0.799 166 S HN 0.030 nan 8.310 nan 0.000 0.508 167 L N 1.235 122.461 121.223 0.004 0.000 2.558 167 L HA 0.425 4.765 4.340 -0.000 0.000 0.225 167 L C 0.676 177.552 176.870 0.011 0.000 1.128 167 L CA 0.658 55.504 54.840 0.009 0.000 0.868 167 L CB -1.364 40.695 42.059 -0.001 0.000 1.006 167 L HN 0.352 nan 8.230 nan 0.000 0.454 168 K N 0.506 120.909 120.400 0.005 0.000 3.239 168 K HA -0.184 4.136 4.320 -0.000 0.000 0.270 168 K C -0.273 176.318 176.600 -0.015 0.000 1.049 168 K CA 0.344 56.634 56.287 0.005 0.000 0.769 168 K CB -0.736 31.777 32.500 0.022 0.000 1.305 168 K HN 0.132 nan 8.250 nan 0.000 0.469 169 R N -0.432 120.045 120.500 -0.039 0.000 2.771 169 R HA 0.652 4.992 4.340 -0.000 0.000 0.274 169 R C -0.436 175.811 176.300 -0.088 0.000 0.987 169 R CA -0.478 55.584 56.100 -0.064 0.000 0.908 169 R CB 1.889 32.145 30.300 -0.073 0.000 1.213 169 R HN 0.232 nan 8.270 nan 0.000 0.468 170 A N 1.399 124.164 122.820 -0.091 0.000 2.279 170 A HA 0.633 4.953 4.320 -0.000 0.000 0.303 170 A C -0.460 177.032 177.584 -0.153 0.000 1.108 170 A CA -0.520 51.453 52.037 -0.107 0.000 0.830 170 A CB 1.012 19.958 19.000 -0.089 0.000 1.106 170 A HN 0.323 nan 8.150 nan 0.000 0.493 171 V N 3.603 123.413 119.914 -0.174 0.000 2.384 171 V HA 0.416 4.535 4.120 -0.000 0.000 0.287 171 V C -1.926 174.102 176.094 -0.109 0.000 1.020 171 V CA -1.123 61.028 62.300 -0.247 0.000 0.850 171 V CB 1.325 32.947 31.823 -0.335 0.000 0.987 171 V HN 0.934 nan 8.190 nan 0.000 0.436 172 P HA 0.352 nan 4.420 nan 0.000 0.276 172 P C -0.380 176.967 177.300 0.078 0.000 1.252 172 P CA -0.324 62.785 63.100 0.015 0.000 0.802 172 P CB 0.956 32.680 31.700 0.041 0.000 1.035 173 A N 1.610 124.458 122.820 0.047 0.000 2.540 173 A HA 0.086 4.406 4.320 -0.000 0.000 0.239 173 A C 0.803 178.437 177.584 0.083 0.000 1.061 173 A CA 0.535 52.605 52.037 0.056 0.000 0.758 173 A CB -0.807 18.212 19.000 0.032 0.000 0.991 173 A HN 0.746 nan 8.150 nan 0.000 0.502 174 D N -0.797 119.659 120.400 0.092 0.000 3.028 174 D HA -0.183 4.456 4.640 -0.000 0.000 0.207 174 D C -0.105 176.264 176.300 0.115 0.000 1.100 174 D CA 1.517 55.565 54.000 0.081 0.000 0.995 174 D CB -1.935 38.884 40.800 0.031 0.000 1.108 174 D HN 0.827 nan 8.370 nan 0.000 0.421 175 W N 3.211 124.499 121.300 -0.020 0.000 2.391 175 W HA 0.129 4.789 4.660 -0.000 0.000 0.339 175 W C -1.516 174.993 176.519 -0.016 0.000 1.252 175 W CA -0.288 57.043 57.345 -0.022 0.000 1.304 175 W CB 0.539 29.988 29.460 -0.019 0.000 1.179 175 W HN -0.098 nan 8.180 nan 0.000 0.567 176 P HA 0.066 nan 4.420 nan 0.000 0.258 176 P C -0.593 176.355 177.300 -0.587 0.000 1.416 176 P CA 0.490 62.782 63.100 -1.347 0.000 0.927 176 P CB 0.298 31.081 31.700 -1.529 0.000 1.444 177 N N 0.581 119.105 118.700 -0.293 0.000 2.610 177 N HA 0.056 4.795 4.740 -0.000 0.000 0.309 177 N C -0.154 175.304 175.510 -0.087 0.000 1.536 177 N CA -0.145 52.804 53.050 -0.168 0.000 0.954 177 N CB -0.147 38.263 38.487 -0.129 0.000 1.310 177 N HN 0.208 nan 8.380 nan 0.000 0.502 178 N N 0.963 119.625 118.700 -0.062 0.000 2.513 178 N HA 0.013 4.753 4.740 -0.000 0.000 0.268 178 N C 0.568 176.047 175.510 -0.053 0.000 1.180 178 N CA 0.155 53.191 53.050 -0.024 0.000 0.948 178 N CB 1.303 39.800 38.487 0.018 0.000 1.083 178 N HN 0.155 nan 8.380 nan 0.000 0.455 179 E N 2.558 122.733 120.200 -0.042 0.000 2.204 179 E HA -0.132 4.218 4.350 -0.000 0.000 0.195 179 E C 1.282 177.839 176.600 -0.072 0.000 0.990 179 E CA 1.181 57.552 56.400 -0.048 0.000 0.821 179 E CB 0.240 29.921 29.700 -0.031 0.000 0.750 179 E HN 0.669 nan 8.360 nan 0.000 0.477 180 I N 0.025 120.535 120.570 -0.100 0.000 2.512 180 I HA -0.027 4.143 4.170 -0.000 0.000 0.247 180 I C 2.177 178.133 176.117 -0.268 0.000 1.094 180 I CA 0.669 61.868 61.300 -0.168 0.000 1.427 180 I CB 0.121 38.016 38.000 -0.175 0.000 1.149 180 I HN 0.087 nan 8.210 nan 0.000 0.438 181 I N -2.302 118.077 120.570 -0.318 0.000 4.154 181 I HA 0.565 4.735 4.170 -0.000 0.000 0.334 181 I C 1.195 177.197 176.117 -0.191 0.000 1.371 181 I CA 0.163 61.175 61.300 -0.480 0.000 1.110 181 I CB 0.448 37.739 38.000 -1.182 0.000 1.085 181 I HN 0.267 nan 8.210 nan 0.000 0.398 182 G N 3.747 112.481 108.800 -0.110 0.000 2.595 182 G HA2 -0.385 3.575 3.960 -0.000 0.000 0.297 182 G HA3 -0.385 3.575 3.960 -0.000 0.000 0.297 182 G C 0.687 175.538 174.900 -0.081 0.000 1.181 182 G CA 0.686 45.739 45.100 -0.078 0.000 0.963 182 G HN 0.728 nan 8.290 nan 0.000 0.541 183 E N 1.883 122.049 120.200 -0.058 0.000 2.474 183 E HA 0.402 4.751 4.350 -0.000 0.000 0.195 183 E C 1.282 178.095 176.600 0.356 0.000 1.039 183 E CA 0.355 56.723 56.400 -0.053 0.000 0.881 183 E CB 0.045 29.640 29.700 -0.175 0.000 0.970 183 E HN 0.950 nan 8.360 nan 0.000 0.486 184 G N 1.493 110.458 108.800 0.276 0.000 2.630 184 G HA2 0.321 4.280 3.960 -0.000 0.000 0.236 184 G HA3 0.321 4.280 3.960 -0.000 0.000 0.236 184 G C -0.499 174.604 174.900 0.339 0.000 1.248 184 G CA -0.244 45.075 45.100 0.364 0.000 0.844 184 G HN 0.155 nan 8.290 nan 0.000 0.588 185 L N 0.332 121.733 121.223 0.296 0.000 2.401 185 L HA 0.438 4.778 4.340 -0.000 0.000 0.266 185 L C -0.261 176.694 176.870 0.141 0.000 0.991 185 L CA -0.852 54.053 54.840 0.109 0.000 0.818 185 L CB 2.375 44.443 42.059 0.016 0.000 1.321 185 L HN 0.358 nan 8.230 nan 0.000 0.413 186 I N 2.375 122.963 120.570 0.030 0.000 2.395 186 I HA 0.190 4.360 4.170 -0.000 0.000 0.289 186 I C -0.071 176.018 176.117 -0.047 0.000 1.023 186 I CA -0.635 60.679 61.300 0.024 0.000 1.350 186 I CB 1.652 39.599 38.000 -0.088 0.000 1.409 186 I HN 0.184 nan 8.210 nan 0.000 0.507 187 V N 8.364 128.218 119.914 -0.099 0.000 2.508 187 V HA 0.140 4.259 4.120 -0.000 0.000 0.281 187 V C -1.990 174.045 176.094 -0.098 0.000 1.041 187 V CA -1.504 60.678 62.300 -0.195 0.000 1.016 187 V CB 0.280 31.820 31.823 -0.472 0.000 0.984 187 V HN 0.604 nan 8.190 nan 0.000 0.478 188 P HA 0.107 nan 4.420 nan 0.000 0.264 188 P C -2.414 174.903 177.300 0.029 0.000 1.183 188 P CA -0.613 62.478 63.100 -0.014 0.000 0.763 188 P CB -0.223 31.477 31.700 -0.001 0.000 0.807 189 P HA 0.234 nan 4.420 nan 0.000 0.275 189 P C -2.522 174.911 177.300 0.220 0.000 1.228 189 P CA -1.586 61.610 63.100 0.160 0.000 0.786 189 P CB -0.648 31.164 31.700 0.187 0.000 0.927 190 P HA 0.082 nan 4.420 nan 0.000 0.269 190 P C 0.627 178.087 177.300 0.266 0.000 1.215 190 P CA 0.220 63.477 63.100 0.261 0.000 0.780 190 P CB 0.038 31.910 31.700 0.285 0.000 0.898 191 T N -3.560 111.083 114.554 0.148 0.000 3.182 191 T HA 0.289 4.638 4.350 -0.000 0.000 0.277 191 T C 0.161 174.887 174.700 0.045 0.000 1.013 191 T CA -0.203 61.965 62.100 0.113 0.000 0.900 191 T CB -0.747 68.170 68.868 0.081 0.000 1.098 191 T HN 0.550 nan 8.240 nan 0.000 0.543 192 T N -2.155 112.404 114.554 0.009 0.000 2.900 192 T HA 0.506 4.856 4.350 -0.000 0.000 0.303 192 T C 0.515 175.144 174.700 -0.119 0.000 1.142 192 T CA -0.721 61.352 62.100 -0.044 0.000 1.007 192 T CB 2.331 71.187 68.868 -0.021 0.000 1.156 192 T HN -0.035 nan 8.240 nan 0.000 0.490 193 E N 0.699 120.808 120.200 -0.151 0.000 2.070 193 E HA -0.190 4.160 4.350 -0.000 0.000 0.197 193 E C 1.224 177.748 176.600 -0.127 0.000 1.004 193 E CA 1.859 58.143 56.400 -0.193 0.000 0.805 193 E CB -0.034 29.573 29.700 -0.155 0.000 0.744 193 E HN 0.669 nan 8.360 nan 0.000 0.451 194 D N 0.329 120.686 120.400 -0.072 0.000 2.104 194 D HA -0.177 4.463 4.640 -0.000 0.000 0.194 194 D C 1.970 178.258 176.300 -0.020 0.000 0.994 194 D CA 1.020 54.996 54.000 -0.039 0.000 0.830 194 D CB -0.259 40.528 40.800 -0.022 0.000 0.959 194 D HN 0.193 nan 8.370 nan 0.000 0.452 195 Q N -0.068 119.728 119.800 -0.007 0.000 2.096 195 Q HA -0.140 4.199 4.340 -0.000 0.000 0.204 195 Q C 2.163 178.195 176.000 0.052 0.000 0.982 195 Q CA 1.464 57.286 55.803 0.033 0.000 0.850 195 Q CB -0.115 28.654 28.738 0.052 0.000 0.901 195 Q HN 0.238 nan 8.270 nan 0.000 0.422 196 A N 0.939 123.761 122.820 0.003 0.000 1.877 196 A HA -0.215 4.105 4.320 -0.000 0.000 0.216 196 A C 2.025 179.624 177.584 0.025 0.000 1.186 196 A CA 1.450 53.498 52.037 0.019 0.000 0.620 196 A CB -0.525 18.299 19.000 -0.294 0.000 0.822 196 A HN 0.221 nan 8.150 nan 0.000 0.443 197 R N -0.618 119.857 120.500 -0.041 0.000 2.080 197 R HA -0.148 4.192 4.340 -0.000 0.000 0.236 197 R C 2.466 178.781 176.300 0.026 0.000 1.137 197 R CA 1.486 57.579 56.100 -0.012 0.000 0.943 197 R CB -0.452 29.827 30.300 -0.034 0.000 0.846 197 R HN 0.495 nan 8.270 nan 0.000 0.431 198 A N 0.894 123.730 122.820 0.026 0.000 1.859 198 A HA -0.274 4.046 4.320 -0.000 0.000 0.217 198 A C 2.120 179.739 177.584 0.058 0.000 1.198 198 A CA 1.912 53.970 52.037 0.034 0.000 0.629 198 A CB -0.668 18.352 19.000 0.033 0.000 0.830 198 A HN 0.328 nan 8.150 nan 0.000 0.446 199 R N -1.428 119.132 120.500 0.099 0.000 2.113 199 R HA -0.158 4.182 4.340 -0.000 0.000 0.244 199 R C 1.965 178.341 176.300 0.128 0.000 1.142 199 R CA 2.173 58.364 56.100 0.152 0.000 0.953 199 R CB -0.351 30.082 30.300 0.222 0.000 0.860 199 R HN 0.406 nan 8.270 nan 0.000 0.438 200 M N 0.346 120.020 119.600 0.122 0.000 2.630 200 M HA -0.030 4.450 4.480 -0.000 0.000 0.254 200 M C 0.891 177.222 176.300 0.052 0.000 1.092 200 M CA 1.348 56.710 55.300 0.104 0.000 1.087 200 M CB -0.209 32.467 32.600 0.126 0.000 1.453 200 M HN 0.251 nan 8.290 nan 0.000 0.509 201 E N -1.263 118.958 120.200 0.035 0.000 2.447 201 E HA 0.010 4.360 4.350 -0.000 0.000 0.204 201 E C 1.849 178.443 176.600 -0.010 0.000 0.977 201 E CA 0.474 56.880 56.400 0.010 0.000 0.950 201 E CB 0.380 30.086 29.700 0.009 0.000 0.975 201 E HN 0.455 nan 8.360 nan 0.000 0.496 202 S N 0.074 115.767 115.700 -0.012 0.000 2.406 202 S HA -0.047 4.423 4.470 -0.000 0.000 0.228 202 S C 1.924 176.464 174.600 -0.101 0.000 1.020 202 S CA 0.695 58.860 58.200 -0.057 0.000 0.965 202 S CB -0.473 62.688 63.200 -0.066 0.000 0.798 202 S HN 0.294 nan 8.310 nan 0.000 0.488 203 G N 2.463 111.215 108.800 -0.081 0.000 2.402 203 G HA2 -0.381 3.579 3.960 -0.000 0.000 0.300 203 G HA3 -0.381 3.579 3.960 -0.000 0.000 0.300 203 G C 0.692 175.482 174.900 -0.183 0.000 0.987 203 G CA 0.860 45.899 45.100 -0.101 0.000 0.881 203 G HN 0.900 nan 8.290 nan 0.000 0.512 204 Q N -1.492 118.112 119.800 -0.328 0.000 2.425 204 Q HA 0.176 4.516 4.340 -0.000 0.000 0.204 204 Q C 0.321 175.967 176.000 -0.589 0.000 0.933 204 Q CA 0.279 55.788 55.803 -0.491 0.000 0.939 204 Q CB 0.229 28.585 28.738 -0.638 0.000 1.044 204 Q HN 0.633 nan 8.270 nan 0.000 0.513 205 Y N 0.134 120.363 120.300 -0.118 0.000 2.562 205 Y HA 0.536 5.085 4.550 -0.000 0.000 0.343 205 Y C -0.048 175.648 175.900 -0.339 0.000 1.025 205 Y CA -1.624 56.353 58.100 -0.205 0.000 1.082 205 Y CB 1.326 39.697 38.460 -0.148 0.000 1.264 205 Y HN -0.173 nan 8.280 nan 0.000 0.478 206 R N 0.789 121.025 120.500 -0.440 0.000 2.594 206 R HA 0.459 4.798 4.340 -0.000 0.000 0.272 206 R C -0.616 175.218 176.300 -0.777 0.000 1.074 206 R CA -0.067 55.553 56.100 -0.799 0.000 1.105 206 R CB 0.905 30.317 30.300 -1.480 0.000 1.008 206 R HN 0.587 nan 8.270 nan 0.000 0.472 207 S N 1.427 116.835 115.700 -0.487 0.000 2.536 207 S HA 0.440 4.910 4.470 -0.000 0.000 0.271 207 S C -0.602 173.932 174.600 -0.110 0.000 1.134 207 S CA -0.631 57.458 58.200 -0.185 0.000 0.897 207 S CB 1.029 64.174 63.200 -0.091 0.000 1.094 207 S HN 0.400 nan 8.310 nan 0.000 0.473 208 L N 2.588 123.714 121.223 -0.161 0.000 2.642 208 L HA 0.622 4.962 4.340 -0.000 0.000 0.233 208 L C 0.217 176.887 176.870 -0.332 0.000 1.077 208 L CA 0.727 55.383 54.840 -0.306 0.000 0.879 208 L CB 0.267 41.934 42.059 -0.653 0.000 1.151 208 L HN 0.711 nan 8.230 nan 0.000 0.495 209 D N -2.798 117.357 120.400 -0.408 0.000 2.710 209 D HA 0.032 4.672 4.640 -0.000 0.000 0.276 209 D C 0.423 176.501 176.300 -0.371 0.000 1.267 209 D CA -0.403 53.335 54.000 -0.437 0.000 0.772 209 D CB 0.389 40.696 40.800 -0.823 0.000 1.299 209 D HN -0.012 nan 8.370 nan 0.000 0.421 210 W N 1.378 122.649 121.300 -0.048 0.000 2.308 210 W HA -0.135 4.525 4.660 -0.000 0.000 0.301 210 W C 1.346 177.929 176.519 0.107 0.000 1.220 210 W CA 1.072 58.453 57.345 0.060 0.000 1.240 210 W CB -1.153 28.385 29.460 0.130 0.000 1.142 210 W HN 0.551 nan 8.180 nan 0.000 0.521 211 W N -1.467 119.453 121.300 -0.634 0.000 3.256 211 W HA 0.296 4.956 4.660 -0.000 0.000 0.269 211 W C -0.145 176.289 176.519 -0.142 0.000 1.310 211 W CA -0.661 56.401 57.345 -0.472 0.000 1.673 211 W CB -1.679 27.203 29.460 -0.963 0.000 1.115 211 W HN -0.105 nan 8.180 nan 0.000 0.686 212 F N 2.134 121.717 119.950 -0.612 0.000 2.660 212 F HA 0.436 4.963 4.527 -0.000 0.000 0.352 212 F C -0.785 174.928 175.800 -0.144 0.000 1.257 212 F CA -0.464 57.256 58.000 -0.466 0.000 1.200 212 F CB 0.109 38.506 39.000 -1.004 0.000 1.473 212 F HN -0.336 nan 8.300 nan 0.000 0.561 213 C N 2.425 121.901 119.300 0.295 0.000 2.454 213 C HA 0.717 5.177 4.460 -0.000 0.000 0.336 213 C C -0.715 174.471 174.990 0.328 0.000 1.189 213 C CA -0.501 58.641 59.018 0.208 0.000 1.877 213 C CB 0.784 28.520 27.740 -0.006 0.000 2.348 213 C HN 0.950 nan 8.230 nan 0.000 0.508 214 W N 1.882 123.200 121.300 0.030 0.000 2.988 214 W HA 0.752 5.412 4.660 -0.000 0.000 0.355 214 W C -1.457 175.112 176.519 0.083 0.000 1.233 214 W CA -0.620 56.734 57.345 0.014 0.000 1.176 214 W CB 0.511 30.034 29.460 0.105 0.000 1.477 214 W HN 0.649 nan 8.180 nan 0.000 0.582 215 D N -0.795 119.749 120.400 0.240 0.000 2.867 215 D HA 0.552 5.192 4.640 -0.000 0.000 0.308 215 D C -0.891 175.619 176.300 0.350 0.000 1.202 215 D CA -0.557 53.541 54.000 0.163 0.000 1.035 215 D CB 1.127 42.030 40.800 0.171 0.000 1.427 215 D HN 0.477 nan 8.370 nan 0.000 0.570 216 T N -2.340 112.360 114.554 0.243 0.000 3.327 216 T HA 0.500 4.850 4.350 -0.000 0.000 0.373 216 T C -2.151 172.650 174.700 0.169 0.000 1.589 216 T CA -0.980 61.264 62.100 0.241 0.000 1.497 216 T CB 0.990 69.987 68.868 0.214 0.000 1.032 216 T HN 0.304 nan 8.240 nan 0.000 0.640 217 P HA 0.413 nan 4.420 nan 0.000 0.267 217 P C 0.435 177.802 177.300 0.112 0.000 1.289 217 P CA -0.185 62.985 63.100 0.117 0.000 0.866 217 P CB 0.217 31.979 31.700 0.104 0.000 1.309 218 A N 0.998 123.910 122.820 0.153 0.000 2.340 218 A HA 0.498 4.817 4.320 -0.000 0.000 0.268 218 A C 0.759 178.418 177.584 0.125 0.000 1.100 218 A CA -0.191 51.943 52.037 0.161 0.000 0.803 218 A CB 0.140 19.323 19.000 0.304 0.000 1.043 218 A HN 0.275 nan 8.150 nan 0.000 0.488 219 S N 1.579 117.334 115.700 0.092 0.000 2.589 219 S HA 0.187 4.657 4.470 -0.000 0.000 0.265 219 S C 1.208 175.837 174.600 0.048 0.000 1.342 219 S CA -0.202 58.033 58.200 0.059 0.000 1.005 219 S CB 0.709 63.933 63.200 0.039 0.000 0.909 219 S HN 0.777 nan 8.310 nan 0.000 0.555 220 R N 0.426 120.939 120.500 0.021 0.000 2.105 220 R HA -0.148 4.192 4.340 -0.000 0.000 0.239 220 R C 1.050 177.337 176.300 -0.023 0.000 1.135 220 R CA 1.929 58.026 56.100 -0.005 0.000 0.967 220 R CB -0.653 29.641 30.300 -0.010 0.000 0.861 220 R HN 0.753 nan 8.270 nan 0.000 0.442 221 D N 0.565 120.957 120.400 -0.014 0.000 2.104 221 D HA -0.162 4.478 4.640 -0.000 0.000 0.194 221 D C 1.504 177.785 176.300 -0.030 0.000 0.994 221 D CA 1.329 55.313 54.000 -0.026 0.000 0.830 221 D CB -0.353 40.439 40.800 -0.014 0.000 0.959 221 D HN 0.222 nan 8.370 nan 0.000 0.452 222 D N -0.151 120.258 120.400 0.014 0.000 2.097 222 D HA -0.099 4.540 4.640 -0.000 0.000 0.195 222 D C 2.294 178.625 176.300 0.052 0.000 0.989 222 D CA 0.529 54.565 54.000 0.060 0.000 0.827 222 D CB -0.291 40.586 40.800 0.129 0.000 0.966 222 D HN 0.082 nan 8.370 nan 0.000 0.456 223 V N 1.361 121.280 119.914 0.009 0.000 2.343 223 V HA -0.210 3.910 4.120 -0.000 0.000 0.247 223 V C 2.259 178.213 176.094 -0.234 0.000 1.051 223 V CA 1.636 63.831 62.300 -0.174 0.000 1.036 223 V CB -0.458 31.265 31.823 -0.168 0.000 0.654 223 V HN 0.197 nan 8.190 nan 0.000 0.451 224 E N -0.237 119.864 120.200 -0.165 0.000 2.150 224 E HA -0.249 4.101 4.350 -0.000 0.000 0.193 224 E C 2.215 178.671 176.600 -0.240 0.000 0.985 224 E CA 1.159 57.452 56.400 -0.180 0.000 0.814 224 E CB -0.083 29.542 29.700 -0.125 0.000 0.752 224 E HN 0.712 nan 8.360 nan 0.000 0.466 225 E N 1.006 121.060 120.200 -0.242 0.000 2.051 225 E HA -0.221 4.129 4.350 -0.000 0.000 0.192 225 E C 2.093 178.239 176.600 -0.757 0.000 0.991 225 E CA 1.084 57.244 56.400 -0.400 0.000 0.799 225 E CB -0.072 29.472 29.700 -0.260 0.000 0.748 225 E HN 0.207 nan 8.360 nan 0.000 0.449 226 A N 1.539 124.071 122.820 -0.480 0.000 1.883 226 A HA -0.197 4.123 4.320 -0.000 0.000 0.217 226 A C 2.233 179.608 177.584 -0.347 0.000 1.186 226 A CA 1.523 53.337 52.037 -0.371 0.000 0.624 226 A CB -0.573 18.379 19.000 -0.079 0.000 0.822 226 A HN 0.188 nan 8.150 nan 0.000 0.444 227 R N -0.914 119.388 120.500 -0.330 0.000 2.091 227 R HA -0.137 4.203 4.340 -0.000 0.000 0.238 227 R C 2.452 178.626 176.300 -0.210 0.000 1.136 227 R CA 1.559 57.512 56.100 -0.244 0.000 0.959 227 R CB -0.382 29.779 30.300 -0.230 0.000 0.856 227 R HN 0.517 nan 8.270 nan 0.000 0.437 228 R N -0.306 120.025 120.500 -0.282 0.000 2.119 228 R HA -0.204 4.136 4.340 -0.000 0.000 0.246 228 R C 2.185 178.424 176.300 -0.102 0.000 1.146 228 R CA 2.027 57.999 56.100 -0.214 0.000 0.962 228 R CB -0.348 29.794 30.300 -0.264 0.000 0.863 228 R HN 0.424 nan 8.270 nan 0.000 0.442 229 Y N 0.224 120.478 120.300 -0.078 0.000 2.200 229 Y HA -0.201 4.349 4.550 -0.000 0.000 0.290 229 Y C 2.338 178.197 175.900 -0.067 0.000 1.137 229 Y CA 0.500 58.551 58.100 -0.081 0.000 1.163 229 Y CB -0.221 38.184 38.460 -0.093 0.000 0.988 229 Y HN 0.019 nan 8.280 nan 0.000 0.518 230 L N -0.210 121.066 121.223 0.088 0.000 2.046 230 L HA -0.203 4.137 4.340 -0.000 0.000 0.208 230 L C 2.606 179.476 176.870 0.000 0.000 1.077 230 L CA 1.259 56.116 54.840 0.027 0.000 0.747 230 L CB -0.520 41.535 42.059 -0.006 0.000 0.896 230 L HN 0.118 nan 8.230 nan 0.000 0.432 231 R N 0.239 120.726 120.500 -0.021 0.000 2.081 231 R HA -0.194 4.146 4.340 -0.000 0.000 0.235 231 R C 2.529 178.825 176.300 -0.007 0.000 1.131 231 R CA 1.533 57.618 56.100 -0.025 0.000 0.960 231 R CB -0.177 30.098 30.300 -0.043 0.000 0.856 231 R HN 0.194 nan 8.270 nan 0.000 0.436 232 R N -0.143 120.362 120.500 0.008 0.000 2.081 232 R HA -0.108 4.232 4.340 -0.000 0.000 0.235 232 R C 2.024 178.329 176.300 0.008 0.000 1.131 232 R CA 1.520 57.629 56.100 0.014 0.000 0.960 232 R CB -0.297 30.023 30.300 0.034 0.000 0.856 232 R HN 0.278 nan 8.270 nan 0.000 0.436 233 A N 0.651 123.476 122.820 0.009 0.000 1.908 233 A HA -0.135 4.184 4.320 -0.000 0.000 0.218 233 A C 2.317 179.900 177.584 -0.002 0.000 1.181 233 A CA 1.832 53.868 52.037 -0.003 0.000 0.627 233 A CB -0.732 18.269 19.000 0.001 0.000 0.818 233 A HN 0.561 nan 8.150 nan 0.000 0.445 234 A N -0.759 122.060 122.820 -0.001 0.000 1.970 234 A HA 0.107 4.426 4.320 -0.000 0.000 0.216 234 A C 0.742 178.325 177.584 -0.001 0.000 1.170 234 A CA 0.355 52.391 52.037 -0.002 0.000 0.645 234 A CB -0.115 18.881 19.000 -0.007 0.000 0.816 234 A HN 0.396 nan 8.150 nan 0.000 0.447 235 E N 0.944 121.143 120.200 -0.001 0.000 2.316 235 E HA 0.224 4.574 4.350 -0.000 0.000 0.275 235 E C -0.305 176.298 176.600 0.006 0.000 1.029 235 E CA -0.289 56.111 56.400 0.001 0.000 0.871 235 E CB 0.893 30.592 29.700 -0.001 0.000 1.022 235 E HN 0.244 nan 8.360 nan 0.000 0.418 236 K N 4.844 125.249 120.400 0.008 0.000 2.416 236 K HA 0.105 4.425 4.320 -0.000 0.000 0.283 236 K C -2.152 174.457 176.600 0.015 0.000 1.037 236 K CA -1.165 55.131 56.287 0.014 0.000 0.995 236 K CB 0.099 32.609 32.500 0.016 0.000 0.938 236 K HN 0.197 nan 8.250 nan 0.000 0.475 237 P HA 0.075 nan 4.420 nan 0.000 0.268 237 P C -1.084 176.227 177.300 0.018 0.000 1.204 237 P CA -0.364 62.748 63.100 0.020 0.000 0.768 237 P CB 1.040 32.756 31.700 0.026 0.000 0.842 238 A N 3.636 126.463 122.820 0.012 0.000 2.409 238 A HA 0.294 4.614 4.320 -0.000 0.000 0.267 238 A C 0.177 177.765 177.584 0.005 0.000 1.127 238 A CA -0.139 51.902 52.037 0.008 0.000 0.795 238 A CB -0.439 18.563 19.000 0.003 0.000 1.061 238 A HN 0.605 nan 8.150 nan 0.000 0.502 239 K N 0.530 120.931 120.400 0.001 0.000 6.595 239 K HA -0.104 4.216 4.320 -0.000 0.000 0.817 239 K C -1.027 175.574 176.600 0.001 0.000 2.257 239 K CA 0.289 56.569 56.287 -0.012 0.000 1.680 239 K CB -0.930 31.559 32.500 -0.018 0.000 2.220 239 K HN 0.694 nan 8.250 nan 0.000 0.275 240 L N 5.035 126.255 121.223 -0.004 0.000 2.325 240 L HA 0.272 4.612 4.340 -0.000 0.000 0.279 240 L C 1.862 178.726 176.870 -0.010 0.000 1.054 240 L CA -0.832 54.033 54.840 0.041 0.000 0.804 240 L CB 0.833 42.981 42.059 0.149 0.000 1.200 240 L HN 0.581 nan 8.230 nan 0.000 0.436 241 L N 1.614 122.872 121.223 0.059 0.000 2.201 241 L HA -0.226 4.114 4.340 -0.000 0.000 0.212 241 L C 2.307 179.206 176.870 0.049 0.000 1.105 241 L CA 1.201 56.067 54.840 0.044 0.000 0.775 241 L CB -0.490 41.616 42.059 0.077 0.000 0.913 241 L HN 0.741 nan 8.230 nan 0.000 0.440 242 Y N 0.648 120.974 120.300 0.043 0.000 2.224 242 Y HA -0.210 4.340 4.550 -0.000 0.000 0.289 242 Y C 2.086 178.003 175.900 0.028 0.000 1.146 242 Y CA 1.089 59.216 58.100 0.045 0.000 1.182 242 Y CB -0.662 37.832 38.460 0.056 0.000 0.983 242 Y HN 0.139 nan 8.280 nan 0.000 0.524 243 E N 1.018 120.641 120.200 -0.961 0.000 2.007 243 E HA -0.273 4.076 4.350 -0.000 0.000 0.203 243 E C 2.183 178.603 176.600 -0.300 0.000 1.020 243 E CA 1.928 57.899 56.400 -0.715 0.000 0.845 243 E CB -0.379 29.024 29.700 -0.495 0.000 0.779 243 E HN 0.816 nan 8.360 nan 0.000 0.466 244 E N 1.429 121.516 120.200 -0.188 0.000 2.409 244 E HA -0.034 4.316 4.350 -0.000 0.000 0.198 244 E C 0.825 177.377 176.600 -0.080 0.000 1.024 244 E CA 0.456 56.792 56.400 -0.107 0.000 0.861 244 E CB -0.137 29.519 29.700 -0.074 0.000 0.788 244 E HN 0.169 nan 8.360 nan 0.000 0.521 245 A N 0.000 122.777 122.820 -0.072 0.000 2.254 245 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 245 A CA 0.000 52.006 52.037 -0.052 0.000 0.836 245 A CB 0.000 18.995 19.000 -0.008 0.000 0.831 245 A HN 0.000 nan 8.150 nan 0.000 0.486