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 2e2m_1_I DATA FIRST_RESID 4 DATA SEQUENCE SIPLIGERFP EMEVTTDHGV IKLPDHYVSQ GKWFVLFSHP ADFTPVXTTE 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 E 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 0.000 174.622 174.600 0.037 0.000 1.055 4 S CA 0.000 58.207 58.200 0.012 0.000 1.107 4 S CB 0.000 63.204 63.200 0.006 0.000 0.593 5 I N -0.101 120.501 120.570 0.053 0.000 2.404 5 I HA 0.677 4.920 4.170 0.123 0.000 0.293 5 I C -2.868 173.327 176.117 0.129 0.000 0.992 5 I CA -2.800 58.578 61.300 0.130 0.000 1.149 5 I CB 1.314 39.418 38.000 0.174 0.000 1.315 5 I HN 0.175 nan 8.210 nan 0.000 0.446 6 P HA 0.240 nan 4.420 nan 0.000 0.264 6 P C -0.367 177.033 177.300 0.166 0.000 1.236 6 P CA 0.092 63.255 63.100 0.104 0.000 0.811 6 P CB 0.385 32.102 31.700 0.027 0.000 0.840 7 L N 3.293 124.582 121.223 0.109 0.000 2.475 7 L HA 0.215 4.629 4.340 0.123 0.000 0.250 7 L C 1.153 178.082 176.870 0.097 0.000 1.224 7 L CA -0.682 54.220 54.840 0.103 0.000 0.821 7 L CB 0.116 42.213 42.059 0.062 0.000 1.141 7 L HN 0.250 nan 8.230 nan 0.000 0.494 8 I N 0.814 121.432 120.570 0.080 0.000 2.775 8 I HA 0.020 4.264 4.170 0.123 0.000 0.290 8 I C 1.274 177.417 176.117 0.043 0.000 1.203 8 I CA 1.255 62.592 61.300 0.062 0.000 1.433 8 I CB 0.071 38.099 38.000 0.047 0.000 1.354 8 I HN 0.897 nan 8.210 nan 0.000 0.579 9 G N 4.132 112.952 108.800 0.033 0.000 2.345 9 G HA2 -0.215 3.819 3.960 0.123 0.000 0.218 9 G HA3 -0.215 3.819 3.960 0.123 0.000 0.218 9 G C 0.153 175.066 174.900 0.022 0.000 1.058 9 G CA -0.444 44.667 45.100 0.019 0.000 0.632 9 G HN 0.626 nan 8.290 nan 0.000 0.508 10 E N 1.318 121.540 120.200 0.036 0.000 2.373 10 E HA 0.413 4.837 4.350 0.123 0.000 0.267 10 E C 0.684 177.312 176.600 0.046 0.000 1.032 10 E CA -0.540 55.880 56.400 0.034 0.000 0.889 10 E CB 0.852 30.573 29.700 0.034 0.000 0.984 10 E HN 0.399 nan 8.360 nan 0.000 0.425 11 R N 2.581 123.104 120.500 0.039 0.000 2.590 11 R HA 0.024 4.438 4.340 0.123 0.000 0.274 11 R C -0.467 175.892 176.300 0.097 0.000 1.061 11 R CA -0.340 55.800 56.100 0.066 0.000 1.081 11 R CB 0.319 30.649 30.300 0.050 0.000 0.984 11 R HN 0.443 nan 8.270 nan 0.000 0.448 12 F N 6.614 126.568 119.950 0.007 0.000 2.602 12 F HA 0.097 4.706 4.527 0.137 0.000 0.385 12 F C -1.708 174.101 175.800 0.015 0.000 1.063 12 F CA -1.364 56.645 58.000 0.016 0.000 1.233 12 F CB 0.440 39.487 39.000 0.078 0.000 1.067 12 F HN 0.501 nan 8.300 nan 0.000 0.564 13 P HA -0.078 nan 4.420 nan 0.000 0.261 13 P C -0.969 176.221 177.300 -0.183 0.000 1.183 13 P CA 0.246 63.130 63.100 -0.359 0.000 0.761 13 P CB 0.399 31.804 31.700 -0.493 0.000 0.785 14 E N 4.544 124.714 120.200 -0.051 0.000 2.351 14 E HA 0.240 4.663 4.350 0.123 0.000 0.266 14 E C -0.186 176.408 176.600 -0.010 0.000 1.031 14 E CA 0.472 56.880 56.400 0.014 0.000 0.911 14 E CB -0.276 29.432 29.700 0.013 0.000 0.986 14 E HN 0.343 nan 8.360 nan 0.000 0.446 15 M N 1.566 121.180 119.600 0.023 0.000 2.534 15 M HA 0.474 5.028 4.480 0.123 0.000 0.280 15 M C -1.030 175.278 176.300 0.013 0.000 1.217 15 M CA -0.888 54.415 55.300 0.005 0.000 0.893 15 M CB 1.936 34.527 32.600 -0.014 0.000 1.730 15 M HN 0.213 nan 8.290 nan 0.000 0.483 16 E N 2.115 122.311 120.200 -0.006 0.000 2.151 16 E HA 0.667 5.091 4.350 0.123 0.000 0.275 16 E C -1.500 175.086 176.600 -0.023 0.000 0.936 16 E CA -0.900 55.489 56.400 -0.019 0.000 0.777 16 E CB 2.022 31.709 29.700 -0.021 0.000 1.108 16 E HN 0.672 nan 8.360 nan 0.000 0.401 17 V N 0.963 120.854 119.914 -0.038 0.000 2.823 17 V HA 0.597 4.791 4.120 0.123 0.000 0.312 17 V C -0.270 175.789 176.094 -0.058 0.000 1.072 17 V CA -0.807 61.470 62.300 -0.038 0.000 0.937 17 V CB 1.786 33.594 31.823 -0.025 0.000 1.013 17 V HN 0.573 nan 8.190 nan 0.000 0.430 18 T N 3.550 118.074 114.554 -0.049 0.000 2.744 18 T HA 0.661 5.084 4.350 0.123 0.000 0.291 18 T C 0.310 174.976 174.700 -0.056 0.000 0.957 18 T CA 0.080 62.142 62.100 -0.063 0.000 1.002 18 T CB 0.944 69.768 68.868 -0.073 0.000 0.919 18 T HN 1.222 nan 8.240 nan 0.000 0.468 19 T N -1.203 113.318 114.554 -0.055 0.000 2.910 19 T HA 0.405 4.829 4.350 0.123 0.000 0.287 19 T C 0.524 175.226 174.700 0.004 0.000 1.050 19 T CA -0.921 61.170 62.100 -0.015 0.000 1.011 19 T CB 1.445 70.288 68.868 -0.042 0.000 1.195 19 T HN 0.436 nan 8.240 nan 0.000 0.540 20 D N -1.223 119.225 120.400 0.081 0.000 2.352 20 D HA -0.043 4.671 4.640 0.123 0.000 0.232 20 D C 0.983 177.370 176.300 0.146 0.000 1.055 20 D CA 0.544 54.600 54.000 0.094 0.000 0.891 20 D CB -0.410 40.474 40.800 0.140 0.000 0.897 20 D HN 0.793 nan 8.370 nan 0.000 0.529 21 H N -0.833 118.198 119.070 -0.065 0.000 2.855 21 H HA 0.388 5.022 4.556 0.131 0.000 0.259 21 H C 1.144 176.426 175.328 -0.076 0.000 0.972 21 H CA 0.277 56.286 56.048 -0.065 0.000 1.213 21 H CB 1.577 31.300 29.762 -0.064 0.000 1.451 21 H HN 0.312 nan 8.280 nan 0.000 0.484 22 G N 0.526 109.341 108.800 0.025 0.000 2.356 22 G HA2 0.041 4.075 3.960 0.123 0.000 0.266 22 G HA3 0.041 4.075 3.960 0.123 0.000 0.266 22 G C -1.674 173.185 174.900 -0.069 0.000 1.312 22 G CA -0.578 44.502 45.100 -0.034 0.000 0.922 22 G HN 0.003 nan 8.290 nan 0.000 0.480 23 V N 1.392 121.259 119.914 -0.078 0.000 2.394 23 V HA 0.677 4.871 4.120 0.123 0.000 0.282 23 V C 0.404 176.420 176.094 -0.130 0.000 1.031 23 V CA -0.289 61.958 62.300 -0.089 0.000 0.881 23 V CB 0.586 32.373 31.823 -0.061 0.000 0.982 23 V HN 0.887 nan 8.190 nan 0.000 0.451 24 I N 1.397 121.866 120.570 -0.169 0.000 2.730 24 I HA 0.675 4.919 4.170 0.123 0.000 0.298 24 I C -0.618 175.408 176.117 -0.151 0.000 1.089 24 I CA -1.043 60.112 61.300 -0.241 0.000 1.041 24 I CB 2.147 39.831 38.000 -0.526 0.000 1.235 24 I HN 0.385 nan 8.210 nan 0.000 0.423 25 K N 4.737 125.074 120.400 -0.106 0.000 2.156 25 K HA 0.685 5.079 4.320 0.123 0.000 0.271 25 K C -1.439 175.136 176.600 -0.043 0.000 0.995 25 K CA -0.623 55.636 56.287 -0.047 0.000 0.890 25 K CB 1.377 33.867 32.500 -0.016 0.000 1.073 25 K HN 0.635 nan 8.250 nan 0.000 0.454 26 L N 5.807 127.043 121.223 0.021 0.000 2.365 26 L HA 0.407 4.821 4.340 0.123 0.000 0.273 26 L C -1.815 175.209 176.870 0.256 0.000 1.000 26 L CA -2.025 52.865 54.840 0.084 0.000 0.819 26 L CB 2.163 44.304 42.059 0.135 0.000 1.284 26 L HN 0.576 nan 8.230 nan 0.000 0.418 27 P HA 0.060 nan 4.420 nan 0.000 0.257 27 P C 0.225 177.594 177.300 0.114 0.000 1.281 27 P CA 0.057 63.285 63.100 0.213 0.000 0.826 27 P CB 0.368 32.300 31.700 0.388 0.000 1.237 28 D N -0.067 120.375 120.400 0.070 0.000 2.149 28 D HA -0.227 4.487 4.640 0.123 0.000 0.194 28 D C 1.806 178.088 176.300 -0.030 0.000 1.001 28 D CA 1.501 55.516 54.000 0.026 0.000 0.849 28 D CB -1.042 39.767 40.800 0.016 0.000 0.939 28 D HN 0.342 nan 8.370 nan 0.000 0.449 29 H N -1.051 117.891 119.070 -0.213 0.000 2.352 29 H HA -0.163 4.463 4.556 0.118 0.000 0.299 29 H C 1.586 176.666 175.328 -0.413 0.000 1.097 29 H CA 1.757 57.572 56.048 -0.387 0.000 1.311 29 H CB -0.200 29.178 29.762 -0.640 0.000 1.377 29 H HN 0.282 nan 8.280 nan 0.000 0.504 30 Y N -1.722 118.524 120.300 -0.089 0.000 2.436 30 Y HA 0.016 4.664 4.550 0.164 0.000 0.288 30 Y C 2.585 178.481 175.900 -0.006 0.000 1.112 30 Y CA 0.478 58.544 58.100 -0.056 0.000 1.220 30 Y CB 0.162 38.642 38.460 0.033 0.000 1.073 30 Y HN 0.037 nan 8.280 nan 0.000 0.552 31 V N -0.733 119.262 119.914 0.134 0.000 2.332 31 V HA -0.297 3.896 4.120 0.123 0.000 0.248 31 V C 2.167 178.276 176.094 0.025 0.000 1.055 31 V CA 2.252 64.598 62.300 0.077 0.000 1.038 31 V CB -0.753 31.108 31.823 0.063 0.000 0.651 31 V HN 0.342 nan 8.190 nan 0.000 0.450 32 S N -0.529 115.156 115.700 -0.025 0.000 2.399 32 S HA -0.239 4.304 4.470 0.123 0.000 0.231 32 S C 1.835 176.408 174.600 -0.044 0.000 1.022 32 S CA 1.333 59.503 58.200 -0.049 0.000 0.983 32 S CB -0.291 62.852 63.200 -0.094 0.000 0.803 32 S HN 0.705 nan 8.310 nan 0.000 0.480 33 Q N 0.059 119.828 119.800 -0.052 0.000 2.444 33 Q HA 0.213 4.627 4.340 0.123 0.000 0.206 33 Q C 1.129 177.158 176.000 0.049 0.000 0.948 33 Q CA 0.284 56.077 55.803 -0.017 0.000 0.946 33 Q CB 0.072 28.792 28.738 -0.030 0.000 1.027 33 Q HN 0.582 nan 8.270 nan 0.000 0.513 34 G N 1.929 110.768 108.800 0.065 0.000 2.273 34 G HA2 -0.238 3.796 3.960 0.123 0.000 0.280 34 G HA3 -0.238 3.796 3.960 0.123 0.000 0.280 34 G C -0.308 174.692 174.900 0.166 0.000 1.047 34 G CA 0.168 45.326 45.100 0.097 0.000 0.869 34 G HN 0.023 nan 8.290 nan 0.000 0.502 35 K N -0.999 119.521 120.400 0.201 0.000 2.259 35 K HA 0.481 4.875 4.320 0.123 0.000 0.252 35 K C -0.009 176.790 176.600 0.332 0.000 0.936 35 K CA -0.928 55.531 56.287 0.287 0.000 0.810 35 K CB 1.260 33.925 32.500 0.275 0.000 1.143 35 K HN 0.153 nan 8.250 nan 0.000 0.427 36 W N 2.696 124.030 121.300 0.057 0.000 2.161 36 W HA 0.288 4.982 4.660 0.057 0.000 0.344 36 W C 0.497 176.996 176.519 -0.033 0.000 1.262 36 W CA -0.079 57.262 57.345 -0.007 0.000 1.270 36 W CB 0.101 29.539 29.460 -0.037 0.000 1.126 36 W HN 0.463 nan 8.180 nan 0.000 0.598 37 F N -0.622 119.285 119.950 -0.072 0.000 2.601 37 F HA 0.747 5.367 4.527 0.155 0.000 0.309 37 F C -1.561 174.105 175.800 -0.224 0.000 1.089 37 F CA -1.724 56.065 58.000 -0.351 0.000 0.940 37 F CB 0.748 39.199 39.000 -0.915 0.000 1.273 37 F HN -0.049 nan 8.300 nan 0.000 0.450 38 V N 4.577 124.422 119.914 -0.115 0.000 2.313 38 V HA 0.348 4.542 4.120 0.123 0.000 0.278 38 V C -0.503 175.561 176.094 -0.049 0.000 1.017 38 V CA -0.582 61.668 62.300 -0.084 0.000 0.823 38 V CB 1.303 33.101 31.823 -0.041 0.000 1.010 38 V HN 0.859 nan 8.190 nan 0.000 0.443 39 L N 7.531 128.761 121.223 0.011 0.000 2.255 39 L HA 0.608 5.021 4.340 0.123 0.000 0.289 39 L C -0.743 176.158 176.870 0.052 0.000 1.046 39 L CA -0.358 54.465 54.840 -0.028 0.000 0.816 39 L CB 0.265 42.407 42.059 0.138 0.000 1.197 39 L HN 0.661 nan 8.230 nan 0.000 0.427 40 F N 2.452 122.342 119.950 -0.101 0.000 2.444 40 F HA 0.731 5.279 4.527 0.035 0.000 0.342 40 F C 0.132 175.851 175.800 -0.134 0.000 1.121 40 F CA -0.836 57.081 58.000 -0.139 0.000 0.997 40 F CB 0.982 39.820 39.000 -0.269 0.000 1.130 40 F HN 0.363 nan 8.300 nan 0.000 0.454 41 S N 2.435 118.105 115.700 -0.050 0.000 2.651 41 S HA 0.638 5.181 4.470 0.123 0.000 0.291 41 S C -1.137 173.250 174.600 -0.355 0.000 1.141 41 S CA -0.675 57.481 58.200 -0.074 0.000 1.027 41 S CB 1.214 64.467 63.200 0.088 0.000 1.043 41 S HN 0.798 nan 8.310 nan 0.000 0.530 42 H N 0.422 119.585 119.070 0.156 0.000 2.930 42 H HA 0.349 4.980 4.556 0.126 0.000 0.371 42 H C -2.202 173.174 175.328 0.078 0.000 1.169 42 H CA -1.659 54.457 56.048 0.112 0.000 1.157 42 H CB 2.093 31.918 29.762 0.105 0.000 1.789 42 H HN 0.432 nan 8.280 nan 0.000 0.547 43 P HA 0.038 nan 4.420 nan 0.000 0.218 43 P C 0.060 177.387 177.300 0.045 0.000 1.152 43 P CA 0.824 63.969 63.100 0.075 0.000 0.826 43 P CB 1.053 32.750 31.700 -0.004 0.000 0.790 44 A N -0.914 121.896 122.820 -0.017 0.000 2.612 44 A HA 0.517 4.911 4.320 0.123 0.000 0.293 44 A C -1.439 175.920 177.584 -0.374 0.000 1.075 44 A CA -0.608 51.361 52.037 -0.113 0.000 0.680 44 A CB 0.628 19.558 19.000 -0.116 0.000 1.279 44 A HN -0.177 nan 8.150 nan 0.000 0.411 45 D N -0.267 119.851 120.400 -0.469 0.000 2.358 45 D HA 0.556 5.270 4.640 0.123 0.000 0.244 45 D C 0.001 175.648 176.300 -1.088 0.000 1.163 45 D CA 0.303 53.586 54.000 -1.194 0.000 0.945 45 D CB -0.093 40.380 40.800 -0.546 0.000 1.152 45 D HN 0.493 nan 8.370 nan 0.000 0.451 46 F N -1.223 117.500 119.950 -2.045 0.000 3.027 46 F HA -0.228 4.376 4.527 0.127 0.000 0.276 46 F C 0.297 175.694 175.800 -0.673 0.000 0.967 46 F CA 0.511 57.824 58.000 -1.147 0.000 0.929 46 F CB -2.123 36.448 39.000 -0.714 0.000 0.873 46 F HN 0.172 nan 8.300 nan 0.000 0.787 47 T N -2.201 112.052 114.554 -0.502 0.000 2.824 47 T HA 0.516 4.940 4.350 0.123 0.000 0.282 47 T C -1.142 173.513 174.700 -0.075 0.000 0.993 47 T CA -1.742 60.221 62.100 -0.229 0.000 0.967 47 T CB 2.716 71.456 68.868 -0.213 0.000 0.960 47 T HN -0.133 nan 8.240 nan 0.000 0.441 48 P HA -0.050 nan 4.420 nan 0.000 0.215 48 P C 1.041 178.368 177.300 0.046 0.000 1.157 48 P CA 0.389 63.498 63.100 0.015 0.000 0.863 48 P CB -0.073 31.629 31.700 0.003 0.000 0.787 52 T N 1.633 116.252 114.554 0.108 0.000 2.788 52 T HA -0.065 4.359 4.350 0.123 0.000 0.268 52 T C 1.555 176.327 174.700 0.120 0.000 1.044 52 T CA 1.807 63.972 62.100 0.109 0.000 1.139 52 T CB -0.349 68.566 68.868 0.077 0.000 0.867 52 T HN 0.504 nan 8.240 nan 0.000 0.454 53 E N 0.295 120.579 120.200 0.140 0.000 2.047 53 E HA -0.014 4.410 4.350 0.123 0.000 0.191 53 E C 1.957 178.838 176.600 0.467 0.000 0.987 53 E CA 0.864 57.392 56.400 0.213 0.000 0.799 53 E CB -0.292 29.577 29.700 0.281 0.000 0.752 53 E HN 0.382 nan 8.360 nan 0.000 0.449 54 F N 1.086 121.159 119.950 0.204 0.000 2.091 54 F HA -0.213 4.380 4.527 0.110 0.000 0.299 54 F C 2.378 178.318 175.800 0.232 0.000 1.103 54 F CA 0.716 58.864 58.000 0.248 0.000 1.228 54 F CB -0.976 37.967 39.000 -0.095 0.000 0.984 54 F HN -0.133 nan 8.300 nan 0.000 0.477 55 V N -1.299 118.798 119.914 0.306 0.000 2.343 55 V HA -0.289 3.905 4.120 0.123 0.000 0.247 55 V C 2.586 178.781 176.094 0.169 0.000 1.051 55 V CA 1.975 64.383 62.300 0.181 0.000 1.036 55 V CB -0.996 30.908 31.823 0.135 0.000 0.654 55 V HN 0.366 nan 8.190 nan 0.000 0.451 56 S N -0.726 115.054 115.700 0.134 0.000 2.359 56 S HA -0.190 4.353 4.470 0.123 0.000 0.224 56 S C 1.862 176.469 174.600 0.012 0.000 1.035 56 S CA 1.831 60.038 58.200 0.012 0.000 1.018 56 S CB -0.418 62.710 63.200 -0.119 0.000 0.876 56 S HN 0.516 nan 8.310 nan 0.000 0.448 57 F N 1.661 121.654 119.950 0.072 0.000 2.095 57 F HA -0.057 4.480 4.527 0.017 0.000 0.298 57 F C 2.605 178.573 175.800 0.280 0.000 1.104 57 F CA 1.101 59.139 58.000 0.064 0.000 1.232 57 F CB -0.615 38.228 39.000 -0.262 0.000 0.987 57 F HN 0.276 nan 8.300 nan 0.000 0.475 58 A N -0.077 123.049 122.820 0.511 0.000 1.969 58 A HA -0.140 4.254 4.320 0.123 0.000 0.218 58 A C 2.183 179.918 177.584 0.251 0.000 1.169 58 A CA 1.139 53.383 52.037 0.344 0.000 0.635 58 A CB -0.501 18.565 19.000 0.110 0.000 0.810 58 A HN 0.282 nan 8.150 nan 0.000 0.445 59 R N -0.833 119.785 120.500 0.197 0.000 2.236 59 R HA 0.051 4.465 4.340 0.123 0.000 0.208 59 R C 0.936 177.329 176.300 0.156 0.000 1.036 59 R CA 0.763 56.947 56.100 0.140 0.000 1.001 59 R CB -0.038 30.313 30.300 0.085 0.000 0.896 59 R HN 0.434 nan 8.270 nan 0.000 0.464 60 R N -0.850 119.781 120.500 0.218 0.000 2.546 60 R HA 0.075 4.489 4.340 0.123 0.000 0.320 60 R C 0.783 177.304 176.300 0.368 0.000 1.021 60 R CA -0.221 55.993 56.100 0.191 0.000 1.088 60 R CB 0.157 30.506 30.300 0.082 0.000 1.278 60 R HN 0.107 nan 8.270 nan 0.000 0.557 61 Y N 2.080 122.550 120.300 0.284 0.000 2.165 61 Y HA -0.221 4.400 4.550 0.119 0.000 0.286 61 Y C 2.013 178.063 175.900 0.250 0.000 1.155 61 Y CA 1.711 60.002 58.100 0.318 0.000 1.164 61 Y CB 0.352 38.958 38.460 0.243 0.000 0.978 61 Y HN -0.003 nan 8.280 nan 0.000 0.513 62 E N -0.075 120.253 120.200 0.213 0.000 2.150 62 E HA -0.170 4.253 4.350 0.123 0.000 0.193 62 E C 1.682 178.296 176.600 0.024 0.000 0.985 62 E CA 1.369 57.822 56.400 0.088 0.000 0.814 62 E CB -0.299 29.465 29.700 0.108 0.000 0.752 62 E HN 0.588 nan 8.360 nan 0.000 0.466 63 D N -0.105 120.298 120.400 0.005 0.000 2.178 63 D HA -0.120 4.594 4.640 0.123 0.000 0.201 63 D C 1.642 177.808 176.300 -0.223 0.000 0.980 63 D CA 0.771 54.706 54.000 -0.109 0.000 0.842 63 D CB -0.317 40.362 40.800 -0.202 0.000 0.948 63 D HN 0.162 nan 8.370 nan 0.000 0.472 64 F N 0.073 119.955 119.950 -0.112 0.000 2.234 64 F HA -0.052 4.524 4.527 0.081 0.000 0.296 64 F C 2.510 178.211 175.800 -0.164 0.000 1.089 64 F CA 0.523 58.432 58.000 -0.151 0.000 1.343 64 F CB -0.041 38.870 39.000 -0.148 0.000 1.040 64 F HN -0.168 nan 8.300 nan 0.000 0.498 65 Q N 0.500 120.283 119.800 -0.029 0.000 2.119 65 Q HA -0.154 4.260 4.340 0.123 0.000 0.201 65 Q C 2.186 178.172 176.000 -0.024 0.000 0.972 65 Q CA 1.316 57.077 55.803 -0.070 0.000 0.847 65 Q CB -0.234 28.430 28.738 -0.122 0.000 0.903 65 Q HN 0.185 nan 8.270 nan 0.000 0.433 66 R N -0.675 119.811 120.500 -0.023 0.000 2.152 66 R HA -0.045 4.368 4.340 0.123 0.000 0.232 66 R C 1.068 177.350 176.300 -0.029 0.000 1.117 66 R CA 0.933 57.023 56.100 -0.016 0.000 0.981 66 R CB -0.001 30.292 30.300 -0.011 0.000 0.870 66 R HN 0.293 nan 8.270 nan 0.000 0.451 67 L N -0.741 120.451 121.223 -0.053 0.000 2.607 67 L HA 0.278 4.692 4.340 0.123 0.000 0.228 67 L C 0.882 177.691 176.870 -0.101 0.000 1.123 67 L CA 0.261 55.042 54.840 -0.098 0.000 0.890 67 L CB 0.647 42.612 42.059 -0.156 0.000 1.103 67 L HN 0.379 nan 8.230 nan 0.000 0.468 68 G N 1.054 109.837 108.800 -0.028 0.000 2.221 68 G HA2 -0.235 3.799 3.960 0.123 0.000 0.265 68 G HA3 -0.235 3.799 3.960 0.123 0.000 0.265 68 G C -0.095 174.844 174.900 0.064 0.000 1.041 68 G CA 0.117 45.232 45.100 0.026 0.000 0.807 68 G HN 0.142 nan 8.290 nan 0.000 0.502 69 V N 0.913 120.858 119.914 0.052 0.000 2.384 69 V HA 0.448 4.642 4.120 0.123 0.000 0.287 69 V C -0.252 175.863 176.094 0.035 0.000 1.020 69 V CA -1.042 61.319 62.300 0.102 0.000 0.850 69 V CB 1.751 33.681 31.823 0.178 0.000 0.987 69 V HN 0.287 nan 8.190 nan 0.000 0.436 70 D N 4.257 124.647 120.400 -0.017 0.000 2.229 70 D HA 0.599 5.313 4.640 0.123 0.000 0.249 70 D C -0.342 175.825 176.300 -0.221 0.000 1.027 70 D CA -0.180 53.759 54.000 -0.101 0.000 0.923 70 D CB 2.354 43.118 40.800 -0.060 0.000 1.174 70 D HN 0.280 nan 8.370 nan 0.000 0.443 71 L N 1.319 122.420 121.223 -0.204 0.000 2.331 71 L HA 0.629 5.043 4.340 0.123 0.000 0.275 71 L C -0.084 176.584 176.870 -0.337 0.000 1.022 71 L CA -0.850 53.783 54.840 -0.346 0.000 0.812 71 L CB 1.848 43.584 42.059 -0.539 0.000 1.257 71 L HN 0.218 nan 8.230 nan 0.000 0.435 72 I N 0.810 121.044 120.570 -0.561 0.000 2.586 72 I HA 0.539 4.783 4.170 0.123 0.000 0.288 72 I C -0.091 175.443 176.117 -0.972 0.000 1.147 72 I CA -0.161 60.825 61.300 -0.524 0.000 1.047 72 I CB 1.666 39.486 38.000 -0.300 0.000 1.244 72 I HN 0.629 nan 8.210 nan 0.000 0.429 73 G N 7.131 115.477 108.800 -0.755 0.000 2.504 73 G HA2 0.542 4.576 3.960 0.123 0.000 0.288 73 G HA3 0.542 4.576 3.960 0.123 0.000 0.288 73 G C -1.417 173.363 174.900 -0.201 0.000 1.182 73 G CA -0.477 44.226 45.100 -0.661 0.000 0.894 73 G HN 0.461 nan 8.290 nan 0.000 0.521 74 L N 0.641 121.868 121.223 0.008 0.000 2.436 74 L HA 0.762 5.175 4.340 0.123 0.000 0.268 74 L C -0.924 176.108 176.870 0.268 0.000 0.974 74 L CA -0.538 54.376 54.840 0.123 0.000 0.826 74 L CB 1.634 43.739 42.059 0.076 0.000 1.291 74 L HN 0.594 nan 8.230 nan 0.000 0.406 75 S N 3.009 118.879 115.700 0.284 0.000 2.536 75 S HA 0.529 5.072 4.470 0.123 0.000 0.271 75 S C -0.684 174.102 174.600 0.310 0.000 1.134 75 S CA -0.410 57.965 58.200 0.292 0.000 0.897 75 S CB 1.815 65.138 63.200 0.204 0.000 1.094 75 S HN 0.366 nan 8.310 nan 0.000 0.473 76 V N 4.706 124.750 119.914 0.217 0.000 1.973 76 V HA 0.375 4.569 4.120 0.123 0.000 0.255 76 V C -0.294 175.897 176.094 0.162 0.000 1.605 76 V CA 0.214 62.611 62.300 0.163 0.000 1.542 76 V CB -1.144 30.749 31.823 0.116 0.000 1.504 76 V HN 0.682 nan 8.190 nan 0.000 0.505 77 D N 0.047 120.583 120.400 0.227 0.000 2.599 77 D HA 0.343 5.057 4.640 0.123 0.000 0.252 77 D C -0.152 176.120 176.300 -0.046 0.000 1.232 77 D CA -0.273 53.825 54.000 0.164 0.000 0.819 77 D CB 2.303 43.264 40.800 0.270 0.000 1.401 77 D HN 0.381 nan 8.370 nan 0.000 0.429 78 S N -0.812 114.855 115.700 -0.055 0.000 2.580 78 S HA 0.059 4.603 4.470 0.123 0.000 0.266 78 S C 1.320 175.666 174.600 -0.424 0.000 1.354 78 S CA -0.543 57.565 58.200 -0.153 0.000 1.008 78 S CB 1.128 64.367 63.200 0.064 0.000 0.898 78 S HN 0.312 nan 8.310 nan 0.000 0.555 79 V N 1.676 121.283 119.914 -0.511 0.000 2.490 79 V HA -0.089 4.104 4.120 0.123 0.000 0.250 79 V C 1.706 177.610 176.094 -0.316 0.000 1.061 79 V CA 1.742 63.718 62.300 -0.541 0.000 1.064 79 V CB -1.101 30.390 31.823 -0.554 0.000 0.670 79 V HN 0.855 nan 8.190 nan 0.000 0.461 80 F N 0.487 120.439 119.950 0.004 0.000 2.186 80 F HA -0.129 4.473 4.527 0.126 0.000 0.299 80 F C 2.660 178.555 175.800 0.158 0.000 1.090 80 F CA 1.564 59.608 58.000 0.074 0.000 1.307 80 F CB -0.724 38.308 39.000 0.053 0.000 1.019 80 F HN 0.129 nan 8.300 nan 0.000 0.489 81 S N -0.926 114.978 115.700 0.339 0.000 2.368 81 S HA -0.207 4.337 4.470 0.123 0.000 0.225 81 S C 1.663 176.560 174.600 0.496 0.000 1.030 81 S CA 1.318 59.773 58.200 0.425 0.000 0.999 81 S CB -0.573 62.854 63.200 0.378 0.000 0.844 81 S HN 0.354 nan 8.310 nan 0.000 0.459 82 H N 1.757 120.980 119.070 0.254 0.000 2.289 82 H HA -0.034 4.597 4.556 0.125 0.000 0.296 82 H C 2.063 177.517 175.328 0.210 0.000 1.091 82 H CA 1.450 57.660 56.048 0.270 0.000 1.274 82 H CB -0.806 29.060 29.762 0.174 0.000 1.364 82 H HN 0.380 nan 8.280 nan 0.000 0.490 83 I N 0.116 120.863 120.570 0.297 0.000 2.315 83 I HA -0.199 4.044 4.170 0.123 0.000 0.248 83 I C 2.170 178.423 176.117 0.226 0.000 1.117 83 I CA 1.012 62.428 61.300 0.193 0.000 1.404 83 I CB -0.187 37.902 38.000 0.149 0.000 1.071 83 I HN 0.063 nan 8.210 nan 0.000 0.419 84 K N 0.013 120.603 120.400 0.317 0.000 2.148 84 K HA -0.189 4.205 4.320 0.123 0.000 0.204 84 K C 1.787 178.655 176.600 0.447 0.000 1.050 84 K CA 1.065 57.588 56.287 0.393 0.000 0.942 84 K CB -0.408 32.373 32.500 0.469 0.000 0.724 84 K HN 0.435 nan 8.250 nan 0.000 0.446 85 W N 2.462 123.748 121.300 -0.023 0.000 2.409 85 W HA -0.055 4.678 4.660 0.123 0.000 0.299 85 W C 1.588 178.056 176.519 -0.084 0.000 1.203 85 W CA 1.051 58.094 57.345 -0.503 0.000 1.298 85 W CB -0.195 28.792 29.460 -0.789 0.000 1.127 85 W HN -0.060 nan 8.180 nan 0.000 0.528 86 K N 0.076 120.479 120.400 0.006 0.000 2.147 86 K HA -0.179 4.214 4.320 0.123 0.000 0.205 86 K C 1.911 178.525 176.600 0.023 0.000 1.049 86 K CA 1.773 57.998 56.287 -0.102 0.000 0.936 86 K CB -0.281 32.139 32.500 -0.133 0.000 0.722 86 K HN 0.194 nan 8.250 nan 0.000 0.446 87 E N -0.420 119.857 120.200 0.130 0.000 2.106 87 E HA -0.207 4.217 4.350 0.123 0.000 0.192 87 E C 1.645 178.386 176.600 0.235 0.000 0.984 87 E CA 0.946 57.441 56.400 0.157 0.000 0.806 87 E CB -0.069 29.746 29.700 0.191 0.000 0.750 87 E HN 0.400 nan 8.360 nan 0.000 0.458 88 W N 1.128 122.526 121.300 0.164 0.000 2.381 88 W HA -0.127 4.605 4.660 0.120 0.000 0.301 88 W C 1.734 178.360 176.519 0.179 0.000 1.205 88 W CA 1.220 58.697 57.345 0.220 0.000 1.285 88 W CB -0.050 29.552 29.460 0.237 0.000 1.133 88 W HN -0.052 nan 8.180 nan 0.000 0.521 89 I N 0.322 121.118 120.570 0.376 0.000 2.226 89 I HA -0.286 3.958 4.170 0.123 0.000 0.245 89 I C 2.410 178.521 176.117 -0.011 0.000 1.100 89 I CA 1.830 63.234 61.300 0.174 0.000 1.374 89 I CB -0.679 37.374 38.000 0.088 0.000 1.057 89 I HN 0.048 nan 8.210 nan 0.000 0.413 90 E N 0.748 120.940 120.200 -0.013 0.000 2.274 90 E HA -0.212 4.211 4.350 0.123 0.000 0.194 90 E C 2.302 178.860 176.600 -0.070 0.000 0.996 90 E CA 0.614 56.985 56.400 -0.047 0.000 0.840 90 E CB 0.184 29.858 29.700 -0.044 0.000 0.772 90 E HN 0.338 nan 8.360 nan 0.000 0.491 91 R N -0.900 119.552 120.500 -0.080 0.000 2.087 91 R HA -0.011 4.403 4.340 0.123 0.000 0.216 91 R C 1.999 178.120 176.300 -0.298 0.000 1.114 91 R CA 0.745 56.753 56.100 -0.153 0.000 1.002 91 R CB 0.063 30.299 30.300 -0.106 0.000 0.903 91 R HN 0.288 nan 8.270 nan 0.000 0.445 92 H N -0.474 118.283 119.070 -0.522 0.000 2.465 92 H HA 0.073 4.703 4.556 0.123 0.000 0.289 92 H C 1.631 176.741 175.328 -0.364 0.000 1.022 92 H CA 0.869 56.556 56.048 -0.602 0.000 1.340 92 H CB 0.711 29.681 29.762 -1.319 0.000 1.437 92 H HN 0.186 nan 8.280 nan 0.000 0.539 93 I N -0.745 119.720 120.570 -0.175 0.000 3.708 93 I HA 0.132 4.376 4.170 0.123 0.000 0.302 93 I C 1.522 177.611 176.117 -0.047 0.000 1.255 93 I CA 0.854 62.123 61.300 -0.052 0.000 1.362 93 I CB -0.486 37.529 38.000 0.025 0.000 1.100 93 I HN 0.267 nan 8.210 nan 0.000 0.434 94 G N 2.194 110.950 108.800 -0.074 0.000 2.198 94 G HA2 -0.195 3.839 3.960 0.123 0.000 0.257 94 G HA3 -0.195 3.839 3.960 0.123 0.000 0.257 94 G C 0.033 174.908 174.900 -0.042 0.000 1.042 94 G CA 0.236 45.299 45.100 -0.062 0.000 0.791 94 G HN 0.201 nan 8.290 nan 0.000 0.502 95 V N 0.459 120.351 119.914 -0.037 0.000 2.444 95 V HA 0.490 4.684 4.120 0.123 0.000 0.294 95 V C 0.774 176.826 176.094 -0.069 0.000 1.022 95 V CA -1.045 61.234 62.300 -0.034 0.000 0.850 95 V CB 1.679 33.501 31.823 -0.003 0.000 0.992 95 V HN 0.449 nan 8.190 nan 0.000 0.426 96 R N 4.343 124.788 120.500 -0.091 0.000 2.438 96 R HA 0.412 4.825 4.340 0.123 0.000 0.287 96 R C -0.852 175.306 176.300 -0.236 0.000 1.077 96 R CA -0.493 55.521 56.100 -0.144 0.000 1.034 96 R CB 0.639 30.861 30.300 -0.129 0.000 0.993 96 R HN 0.518 nan 8.270 nan 0.000 0.459 97 I N 7.774 128.140 120.570 -0.340 0.000 2.306 97 I HA 0.212 4.456 4.170 0.123 0.000 0.288 97 I C -1.704 174.005 176.117 -0.680 0.000 1.036 97 I CA -2.733 58.195 61.300 -0.620 0.000 1.221 97 I CB 1.100 38.638 38.000 -0.770 0.000 1.385 97 I HN 0.540 nan 8.210 nan 0.000 0.472 98 P HA 0.030 nan 4.420 nan 0.000 0.224 98 P C 0.290 177.382 177.300 -0.348 0.000 1.159 98 P CA 0.541 63.307 63.100 -0.557 0.000 0.824 98 P CB 0.088 31.214 31.700 -0.957 0.000 0.833 99 F N 0.857 120.644 119.950 -0.273 0.000 2.410 99 F HA 0.585 5.220 4.527 0.180 0.000 0.334 99 F C -2.354 173.202 175.800 -0.408 0.000 1.134 99 F CA -3.609 54.265 58.000 -0.210 0.000 1.227 99 F CB -1.208 37.733 39.000 -0.098 0.000 1.194 99 F HN -0.218 nan 8.300 nan 0.000 0.571 100 P HA 0.333 nan 4.420 nan 0.000 0.274 100 P C -0.786 176.424 177.300 -0.150 0.000 1.231 100 P CA -0.087 62.713 63.100 -0.499 0.000 0.790 100 P CB 1.494 32.853 31.700 -0.569 0.000 0.951 101 I N 2.129 122.662 120.570 -0.061 0.000 2.465 101 I HA 0.348 4.592 4.170 0.123 0.000 0.291 101 I C 0.538 176.740 176.117 0.141 0.000 1.014 101 I CA -1.085 60.228 61.300 0.021 0.000 1.093 101 I CB 1.583 39.597 38.000 0.022 0.000 1.267 101 I HN 0.145 nan 8.210 nan 0.000 0.431 102 I N 5.227 125.858 120.570 0.101 0.000 2.533 102 I HA 0.203 4.447 4.170 0.123 0.000 0.284 102 I C 0.785 177.060 176.117 0.263 0.000 1.109 102 I CA 0.067 61.436 61.300 0.115 0.000 1.412 102 I CB 0.782 38.814 38.000 0.055 0.000 1.396 102 I HN 0.651 nan 8.210 nan 0.000 0.543 103 A N 5.068 127.952 122.820 0.107 0.000 2.310 103 A HA 0.245 4.638 4.320 0.123 0.000 0.300 103 A C -0.150 177.435 177.584 0.002 0.000 1.269 103 A CA -0.232 51.764 52.037 -0.067 0.000 0.909 103 A CB 0.003 18.818 19.000 -0.308 0.000 1.144 103 A HN 0.699 nan 8.150 nan 0.000 0.540 104 D N 3.848 124.291 120.400 0.072 0.000 2.634 104 D HA 0.314 5.028 4.640 0.123 0.000 0.318 104 D C -2.524 173.808 176.300 0.053 0.000 1.226 104 D CA -1.671 52.367 54.000 0.063 0.000 0.899 104 D CB 0.978 41.836 40.800 0.096 0.000 1.025 104 D HN 0.300 nan 8.370 nan 0.000 0.501 105 P HA 0.088 nan 4.420 nan 0.000 0.274 105 P C 0.498 177.815 177.300 0.029 0.000 1.231 105 P CA 0.105 63.221 63.100 0.027 0.000 0.790 105 P CB 1.550 33.257 31.700 0.012 0.000 0.951 106 Q N 1.440 121.259 119.800 0.033 0.000 2.306 106 Q HA -0.242 4.172 4.340 0.123 0.000 0.149 106 Q C 0.803 176.823 176.000 0.034 0.000 0.719 106 Q CA 1.614 57.434 55.803 0.029 0.000 1.328 106 Q CB -2.037 26.713 28.738 0.021 0.000 1.281 106 Q HN 0.952 nan 8.270 nan 0.000 0.978 107 G N -0.552 108.273 108.800 0.042 0.000 2.256 107 G HA2 -0.294 3.740 3.960 0.123 0.000 0.272 107 G HA3 -0.294 3.740 3.960 0.123 0.000 0.272 107 G C 0.200 175.123 174.900 0.038 0.000 1.076 107 G CA 0.926 46.056 45.100 0.050 0.000 0.882 107 G HN 0.408 nan 8.290 nan 0.000 0.497 108 T N -0.300 114.270 114.554 0.027 0.000 2.732 108 T HA -0.076 4.348 4.350 0.123 0.000 0.261 108 T C 2.673 177.379 174.700 0.010 0.000 1.040 108 T CA 1.736 63.845 62.100 0.014 0.000 1.145 108 T CB -0.102 68.770 68.868 0.006 0.000 0.866 108 T HN 0.384 nan 8.240 nan 0.000 0.427 109 V N 1.970 121.893 119.914 0.015 0.000 2.343 109 V HA -0.141 4.052 4.120 0.123 0.000 0.247 109 V C 2.914 179.016 176.094 0.012 0.000 1.051 109 V CA 1.641 63.945 62.300 0.007 0.000 1.036 109 V CB -1.295 30.543 31.823 0.025 0.000 0.654 109 V HN 0.520 nan 8.190 nan 0.000 0.451 110 A N -0.152 122.696 122.820 0.046 0.000 1.969 110 A HA -0.218 4.175 4.320 0.123 0.000 0.218 110 A C 2.420 180.041 177.584 0.062 0.000 1.169 110 A CA 1.910 53.992 52.037 0.073 0.000 0.635 110 A CB -0.509 18.548 19.000 0.095 0.000 0.810 110 A HN 0.477 nan 8.150 nan 0.000 0.445 111 R N -1.068 119.456 120.500 0.039 0.000 2.115 111 R HA -0.058 4.356 4.340 0.123 0.000 0.226 111 R C 2.329 178.634 176.300 0.008 0.000 1.100 111 R CA 1.292 57.409 56.100 0.029 0.000 0.980 111 R CB -0.125 30.188 30.300 0.021 0.000 0.875 111 R HN 0.406 nan 8.270 nan 0.000 0.445 112 R N 0.352 120.842 120.500 -0.017 0.000 2.115 112 R HA 0.009 4.423 4.340 0.123 0.000 0.226 112 R C 1.669 177.915 176.300 -0.089 0.000 1.100 112 R CA 1.275 57.341 56.100 -0.057 0.000 0.980 112 R CB -0.208 30.045 30.300 -0.078 0.000 0.875 112 R HN 0.243 nan 8.270 nan 0.000 0.445 113 L N -0.757 120.420 121.223 -0.076 0.000 2.554 113 L HA 0.260 4.673 4.340 0.123 0.000 0.226 113 L C 1.010 177.940 176.870 0.101 0.000 1.137 113 L CA 0.492 55.285 54.840 -0.078 0.000 0.863 113 L CB -0.008 41.977 42.059 -0.125 0.000 0.985 113 L HN 0.558 nan 8.230 nan 0.000 0.451 114 G N 0.603 109.452 108.800 0.082 0.000 2.176 114 G HA2 -0.286 3.747 3.960 0.123 0.000 0.252 114 G HA3 -0.286 3.747 3.960 0.123 0.000 0.252 114 G C 0.533 175.522 174.900 0.148 0.000 1.024 114 G CA 0.134 45.294 45.100 0.100 0.000 0.755 114 G HN 0.349 nan 8.290 nan 0.000 0.507 115 L N -1.004 120.329 121.223 0.183 0.000 2.627 115 L HA 0.478 4.891 4.340 0.123 0.000 0.232 115 L C 1.251 178.206 176.870 0.142 0.000 1.150 115 L CA 0.260 55.230 54.840 0.217 0.000 0.917 115 L CB -0.098 42.115 42.059 0.258 0.000 1.104 115 L HN 0.303 nan 8.230 nan 0.000 0.445 122 T N -1.803 112.835 114.554 0.140 0.000 10.479 122 T HA -0.445 3.979 4.350 0.123 0.000 0.411 122 T C 1.154 175.981 174.700 0.211 0.000 1.504 122 T CA 2.970 65.171 62.100 0.168 0.000 2.475 122 T CB -2.054 66.904 68.868 0.149 0.000 2.895 122 T HN 0.890 nan 8.240 nan 0.000 1.096 123 H N 1.964 121.063 119.070 0.048 0.000 2.422 123 H HA 0.092 4.723 4.556 0.124 0.000 0.298 123 H C 2.630 178.000 175.328 0.069 0.000 1.098 123 H CA 2.039 58.118 56.048 0.053 0.000 1.315 123 H CB -0.690 29.096 29.762 0.040 0.000 1.382 123 H HN 0.783 nan 8.280 nan 0.000 0.523 124 T N -0.243 114.427 114.554 0.193 0.000 2.995 124 T HA -0.020 4.404 4.350 0.123 0.000 0.269 124 T C 0.996 175.794 174.700 0.163 0.000 1.091 124 T CA 0.557 62.747 62.100 0.151 0.000 1.128 124 T CB -0.242 68.694 68.868 0.114 0.000 0.891 124 T HN 0.031 nan 8.240 nan 0.000 0.492 125 V N 3.089 123.093 119.914 0.150 0.000 2.180 125 V HA 0.235 4.428 4.120 0.123 0.000 0.238 125 V C 0.454 176.628 176.094 0.132 0.000 1.337 125 V CA 0.347 62.736 62.300 0.150 0.000 1.338 125 V CB -1.460 30.443 31.823 0.132 0.000 1.431 125 V HN 0.309 nan 8.190 nan 0.000 0.498 126 R N 2.085 122.680 120.500 0.159 0.000 2.515 126 R HA 0.656 5.069 4.340 0.123 0.000 0.278 126 R C -0.260 176.104 176.300 0.107 0.000 1.107 126 R CA -0.433 55.731 56.100 0.108 0.000 0.945 126 R CB 2.425 32.795 30.300 0.118 0.000 1.219 126 R HN 0.692 nan 8.270 nan 0.000 0.434 127 G N 1.161 109.945 108.800 -0.025 0.000 2.498 127 G HA2 0.340 4.373 3.960 0.123 0.000 0.301 127 G HA3 0.340 4.373 3.960 0.123 0.000 0.301 127 G C -1.826 172.944 174.900 -0.216 0.000 1.577 127 G CA -0.496 44.408 45.100 -0.325 0.000 0.868 127 G HN 0.276 nan 8.290 nan 0.000 0.599 128 V N 1.504 121.207 119.914 -0.352 0.000 2.370 128 V HA 0.602 4.796 4.120 0.123 0.000 0.283 128 V C -0.838 175.060 176.094 -0.327 0.000 1.023 128 V CA -0.514 61.701 62.300 -0.142 0.000 0.857 128 V CB 1.043 32.846 31.823 -0.033 0.000 0.985 128 V HN 0.542 nan 8.190 nan 0.000 0.443 129 F N 5.301 125.221 119.950 -0.049 0.000 2.402 129 F HA 0.575 5.160 4.527 0.098 0.000 0.355 129 F C 0.204 175.911 175.800 -0.156 0.000 1.123 129 F CA -0.447 57.517 58.000 -0.061 0.000 1.021 129 F CB 1.331 40.354 39.000 0.039 0.000 1.160 129 F HN 0.264 nan 8.300 nan 0.000 0.451 130 I N 4.858 125.434 120.570 0.010 0.000 2.312 130 I HA 0.374 4.618 4.170 0.123 0.000 0.290 130 I C -0.808 175.230 176.117 -0.131 0.000 1.008 130 I CA -0.634 60.646 61.300 -0.033 0.000 1.226 130 I CB 0.987 39.041 38.000 0.090 0.000 1.371 130 I HN 0.195 nan 8.210 nan 0.000 0.468 131 V N 5.461 125.130 119.914 -0.408 0.000 2.495 131 V HA 0.273 4.467 4.120 0.123 0.000 0.298 131 V C -0.258 175.439 176.094 -0.662 0.000 1.031 131 V CA -0.846 61.103 62.300 -0.585 0.000 0.871 131 V CB 1.876 33.040 31.823 -1.099 0.000 0.988 131 V HN 0.759 nan 8.190 nan 0.000 0.432 132 D N 4.055 123.910 120.400 -0.908 0.000 2.414 132 D HA 0.336 5.049 4.640 0.123 0.000 0.251 132 D C 1.177 176.913 176.300 -0.940 0.000 1.252 132 D CA -0.011 52.959 54.000 -1.716 0.000 0.999 132 D CB 1.199 41.048 40.800 -1.585 0.000 1.093 132 D HN 0.498 nan 8.370 nan 0.000 0.515 133 A N -0.216 122.071 122.820 -0.888 0.000 2.121 133 A HA -0.136 4.258 4.320 0.123 0.000 0.218 133 A C 2.074 179.573 177.584 -0.142 0.000 1.154 133 A CA 0.875 52.760 52.037 -0.254 0.000 0.679 133 A CB -0.555 18.430 19.000 -0.026 0.000 0.795 133 A HN 0.531 nan 8.150 nan 0.000 0.458 134 R N -1.513 118.868 120.500 -0.199 0.000 2.275 134 R HA 0.120 4.534 4.340 0.123 0.000 0.199 134 R C 1.188 177.448 176.300 -0.067 0.000 0.989 134 R CA 0.599 56.638 56.100 -0.102 0.000 1.016 134 R CB -0.080 30.160 30.300 -0.099 0.000 0.918 134 R HN 0.693 nan 8.270 nan 0.000 0.473 135 G N 0.591 109.333 108.800 -0.097 0.000 2.130 135 G HA2 -0.212 3.822 3.960 0.123 0.000 0.216 135 G HA3 -0.212 3.822 3.960 0.123 0.000 0.216 135 G C -0.126 174.773 174.900 -0.002 0.000 0.999 135 G CA -0.150 44.952 45.100 0.004 0.000 0.686 135 G HN 0.120 nan 8.290 nan 0.000 0.515 136 V N 1.762 121.610 119.914 -0.111 0.000 2.435 136 V HA 0.516 4.710 4.120 0.123 0.000 0.290 136 V C 1.092 177.124 176.094 -0.103 0.000 1.030 136 V CA -0.907 61.350 62.300 -0.071 0.000 0.881 136 V CB 1.660 33.432 31.823 -0.085 0.000 0.983 136 V HN 0.325 nan 8.190 nan 0.000 0.445 137 I N 5.862 126.441 120.570 0.014 0.000 2.598 137 I HA 0.194 4.438 4.170 0.123 0.000 0.284 137 I C 1.219 177.345 176.117 0.015 0.000 1.140 137 I CA 0.079 61.412 61.300 0.055 0.000 1.420 137 I CB 0.385 38.511 38.000 0.210 0.000 1.387 137 I HN 0.641 nan 8.210 nan 0.000 0.553 138 R N 3.213 123.713 120.500 -0.000 0.000 2.310 138 R HA 0.274 4.688 4.340 0.123 0.000 0.199 138 R C -0.085 176.244 176.300 0.048 0.000 0.891 138 R CA 0.427 56.539 56.100 0.020 0.000 1.060 138 R CB 0.593 30.913 30.300 0.034 0.000 1.188 138 R HN 0.546 nan 8.270 nan 0.000 0.607 139 T N 1.160 115.740 114.554 0.044 0.000 2.956 139 T HA 0.565 4.988 4.350 0.123 0.000 0.312 139 T C -0.816 173.853 174.700 -0.051 0.000 1.151 139 T CA -0.476 61.636 62.100 0.020 0.000 1.024 139 T CB 2.554 71.446 68.868 0.039 0.000 1.140 139 T HN -0.128 nan 8.240 nan 0.000 0.473 140 M N 3.203 122.747 119.600 -0.095 0.000 2.259 140 M HA 0.544 5.097 4.480 0.123 0.000 0.304 140 M C -1.434 174.728 176.300 -0.230 0.000 1.019 140 M CA -0.507 54.611 55.300 -0.303 0.000 0.922 140 M CB 1.796 34.248 32.600 -0.246 0.000 1.600 140 M HN 0.299 nan 8.290 nan 0.000 0.433 141 L N 3.718 124.724 121.223 -0.361 0.000 2.349 141 L HA 0.513 4.927 4.340 0.123 0.000 0.278 141 L C -1.529 175.196 176.870 -0.241 0.000 0.996 141 L CA -0.656 54.112 54.840 -0.121 0.000 0.825 141 L CB 1.154 43.266 42.059 0.087 0.000 1.243 141 L HN 0.611 nan 8.230 nan 0.000 0.412 142 Y N 2.560 122.877 120.300 0.028 0.000 2.478 142 Y HA 0.428 5.073 4.550 0.159 0.000 0.329 142 Y C -0.483 175.428 175.900 0.018 0.000 0.967 142 Y CA -0.477 57.642 58.100 0.032 0.000 1.255 142 Y CB 0.810 39.253 38.460 -0.027 0.000 1.103 142 Y HN 0.346 nan 8.280 nan 0.000 0.497 143 Y N 4.568 124.918 120.300 0.083 0.000 2.419 143 Y HA 0.458 5.082 4.550 0.125 0.000 0.328 143 Y C -1.931 174.016 175.900 0.079 0.000 1.162 143 Y CA -2.601 55.538 58.100 0.066 0.000 1.174 143 Y CB 1.033 39.514 38.460 0.035 0.000 1.228 143 Y HN 0.393 nan 8.280 nan 0.000 0.473 144 P HA 0.117 nan 4.420 nan 0.000 0.276 144 P C 0.160 177.545 177.300 0.140 0.000 1.261 144 P CA -0.406 62.778 63.100 0.140 0.000 0.800 144 P CB 0.900 32.655 31.700 0.093 0.000 1.066 145 M N 0.100 119.757 119.600 0.096 0.000 2.229 145 M HA -0.103 4.451 4.480 0.123 0.000 0.264 145 M C 1.443 177.777 176.300 0.056 0.000 1.063 145 M CA 1.719 57.055 55.300 0.059 0.000 1.114 145 M CB -1.056 31.534 32.600 -0.016 0.000 1.387 145 M HN 0.245 nan 8.290 nan 0.000 0.420 146 E N 1.692 121.928 120.200 0.061 0.000 2.511 146 E HA 0.093 4.517 4.350 0.123 0.000 0.196 146 E C 0.076 176.718 176.600 0.071 0.000 1.066 146 E CA 0.243 56.675 56.400 0.054 0.000 0.871 146 E CB -0.009 29.720 29.700 0.048 0.000 0.863 146 E HN 0.645 nan 8.360 nan 0.000 0.520 147 L N 0.555 121.841 121.223 0.105 0.000 2.410 147 L HA 0.577 4.991 4.340 0.123 0.000 0.270 147 L C -0.316 176.632 176.870 0.131 0.000 0.983 147 L CA -0.779 54.141 54.840 0.135 0.000 0.822 147 L CB 2.044 44.219 42.059 0.193 0.000 1.285 147 L HN 0.024 nan 8.230 nan 0.000 0.409 148 G N 3.605 112.448 108.800 0.072 0.000 2.338 148 G HA2 0.447 4.481 3.960 0.123 0.000 0.298 148 G HA3 0.447 4.481 3.960 0.123 0.000 0.298 148 G C -0.551 174.274 174.900 -0.124 0.000 1.140 148 G CA -0.584 44.513 45.100 -0.005 0.000 0.860 148 G HN 0.623 nan 8.290 nan 0.000 0.470 149 R N 0.760 121.065 120.500 -0.324 0.000 2.590 149 R HA 0.096 4.510 4.340 0.123 0.000 0.274 149 R C -0.212 175.870 176.300 -0.363 0.000 1.061 149 R CA -0.624 55.084 56.100 -0.652 0.000 1.081 149 R CB 0.929 30.804 30.300 -0.707 0.000 0.984 149 R HN 0.366 nan 8.270 nan 0.000 0.448 150 L N 4.633 125.686 121.223 -0.283 0.000 2.385 150 L HA 0.020 4.434 4.340 0.123 0.000 0.285 150 L C 0.813 177.548 176.870 -0.224 0.000 1.125 150 L CA 0.339 55.077 54.840 -0.170 0.000 0.890 150 L CB 0.989 43.015 42.059 -0.054 0.000 1.251 150 L HN 0.563 nan 8.230 nan 0.000 0.445 151 V N 3.161 122.883 119.914 -0.321 0.000 2.594 151 V HA -0.190 4.004 4.120 0.123 0.000 0.253 151 V C 1.658 177.585 176.094 -0.279 0.000 1.069 151 V CA 1.537 63.574 62.300 -0.439 0.000 1.082 151 V CB -0.669 30.715 31.823 -0.732 0.000 0.680 151 V HN 0.736 nan 8.190 nan 0.000 0.469 152 D N -0.097 120.173 120.400 -0.216 0.000 2.219 152 D HA -0.157 4.557 4.640 0.123 0.000 0.205 152 D C 2.191 178.397 176.300 -0.158 0.000 0.970 152 D CA 1.213 55.096 54.000 -0.196 0.000 0.851 152 D CB 0.050 40.799 40.800 -0.086 0.000 0.943 152 D HN 0.530 nan 8.370 nan 0.000 0.488 153 E N 0.957 121.100 120.200 -0.094 0.000 2.072 153 E HA -0.091 4.333 4.350 0.123 0.000 0.191 153 E C 2.107 178.680 176.600 -0.046 0.000 0.985 153 E CA 0.637 57.016 56.400 -0.035 0.000 0.801 153 E CB -0.363 29.342 29.700 0.009 0.000 0.750 153 E HN 0.268 nan 8.360 nan 0.000 0.452 154 I N 0.219 120.754 120.570 -0.059 0.000 2.208 154 I HA -0.288 3.956 4.170 0.123 0.000 0.245 154 I C 2.313 178.394 176.117 -0.060 0.000 1.097 154 I CA 0.930 62.234 61.300 0.007 0.000 1.363 154 I CB -0.278 37.784 38.000 0.102 0.000 1.051 154 I HN 0.159 nan 8.210 nan 0.000 0.413 155 L N 0.148 121.192 121.223 -0.299 0.000 2.017 155 L HA -0.225 4.188 4.340 0.123 0.000 0.208 155 L C 2.798 179.381 176.870 -0.479 0.000 1.073 155 L CA 1.401 55.815 54.840 -0.711 0.000 0.745 155 L CB -0.537 40.687 42.059 -1.391 0.000 0.894 155 L HN 0.192 nan 8.230 nan 0.000 0.432 156 R N 0.405 120.780 120.500 -0.208 0.000 2.096 156 R HA -0.167 4.246 4.340 0.123 0.000 0.235 156 R C 2.268 178.616 176.300 0.080 0.000 1.127 156 R CA 1.400 57.573 56.100 0.122 0.000 0.968 156 R CB -0.239 30.166 30.300 0.174 0.000 0.861 156 R HN 0.332 nan 8.270 nan 0.000 0.440 157 I N 0.555 121.135 120.570 0.016 0.000 2.142 157 I HA -0.287 3.956 4.170 0.123 0.000 0.240 157 I C 2.400 178.508 176.117 -0.015 0.000 1.078 157 I CA 1.516 62.832 61.300 0.026 0.000 1.343 157 I CB -0.340 37.685 38.000 0.041 0.000 1.046 157 I HN 0.093 nan 8.210 nan 0.000 0.405 158 V N -0.403 119.466 119.914 -0.074 0.000 2.295 158 V HA -0.260 3.934 4.120 0.123 0.000 0.246 158 V C 2.519 178.438 176.094 -0.291 0.000 1.049 158 V CA 2.062 64.216 62.300 -0.243 0.000 1.024 158 V CB -1.059 30.587 31.823 -0.296 0.000 0.648 158 V HN 0.306 nan 8.190 nan 0.000 0.447 159 K N 2.049 122.365 120.400 -0.141 0.000 2.032 159 K HA -0.077 4.317 4.320 0.123 0.000 0.209 159 K C 2.097 178.673 176.600 -0.039 0.000 1.048 159 K CA 2.181 58.445 56.287 -0.039 0.000 0.927 159 K CB -1.020 31.600 32.500 0.200 0.000 0.712 159 K HN 0.536 nan 8.250 nan 0.000 0.441 160 A N 0.053 122.865 122.820 -0.013 0.000 1.929 160 A HA -0.039 4.354 4.320 0.123 0.000 0.216 160 A C 2.079 179.559 177.584 -0.173 0.000 1.176 160 A CA 1.294 53.240 52.037 -0.151 0.000 0.628 160 A CB -0.568 18.372 19.000 -0.100 0.000 0.816 160 A HN 0.322 nan 8.150 nan 0.000 0.444 161 L N -0.424 120.741 121.223 -0.097 0.000 2.217 161 L HA -0.020 4.394 4.340 0.123 0.000 0.211 161 L C 2.194 179.067 176.870 0.004 0.000 1.107 161 L CA 1.741 56.572 54.840 -0.016 0.000 0.783 161 L CB -0.378 41.739 42.059 0.097 0.000 0.919 161 L HN 0.312 nan 8.230 nan 0.000 0.442 162 K N -1.177 119.136 120.400 -0.145 0.000 2.103 162 K HA -0.063 4.331 4.320 0.123 0.000 0.204 162 K C 2.036 178.605 176.600 -0.052 0.000 1.052 162 K CA 0.960 57.176 56.287 -0.119 0.000 0.945 162 K CB -0.084 32.237 32.500 -0.299 0.000 0.722 162 K HN 0.260 nan 8.250 nan 0.000 0.443 163 L N -0.084 121.081 121.223 -0.096 0.000 2.056 163 L HA -0.124 4.290 4.340 0.123 0.000 0.207 163 L C 2.476 179.286 176.870 -0.099 0.000 1.078 163 L CA 1.395 56.176 54.840 -0.098 0.000 0.749 163 L CB -0.772 41.188 42.059 -0.165 0.000 0.901 163 L HN 0.364 nan 8.230 nan 0.000 0.433 164 G N -0.342 108.384 108.800 -0.124 0.000 2.442 164 G HA2 -0.279 3.755 3.960 0.123 0.000 0.219 164 G HA3 -0.279 3.755 3.960 0.123 0.000 0.219 164 G C 1.095 175.976 174.900 -0.031 0.000 1.141 164 G CA 1.030 46.071 45.100 -0.099 0.000 0.763 164 G HN 0.322 nan 8.290 nan 0.000 0.554 165 D N 0.673 121.083 120.400 0.016 0.000 2.091 165 D HA -0.091 4.623 4.640 0.123 0.000 0.199 165 D C 3.039 179.361 176.300 0.037 0.000 0.980 165 D CA 1.694 55.725 54.000 0.052 0.000 0.831 165 D CB -0.518 40.356 40.800 0.124 0.000 0.987 165 D HN 0.457 nan 8.370 nan 0.000 0.460 166 S N -0.053 115.666 115.700 0.031 0.000 2.387 166 S HA -0.067 4.477 4.470 0.123 0.000 0.226 166 S C 1.758 176.368 174.600 0.017 0.000 1.026 166 S CA 0.499 58.716 58.200 0.028 0.000 0.972 166 S CB -0.230 62.986 63.200 0.026 0.000 0.814 166 S HN 0.047 nan 8.310 nan 0.000 0.477 167 L N 0.903 122.127 121.223 0.001 0.000 2.567 167 L HA 0.393 4.807 4.340 0.123 0.000 0.225 167 L C 0.543 177.412 176.870 -0.002 0.000 1.119 167 L CA 0.451 55.291 54.840 -0.000 0.000 0.871 167 L CB -0.993 41.056 42.059 -0.015 0.000 1.036 167 L HN 0.279 nan 8.230 nan 0.000 0.459 168 K N 0.376 120.772 120.400 -0.007 0.000 3.150 168 K HA -0.188 4.206 4.320 0.123 0.000 0.267 168 K C -0.323 176.257 176.600 -0.033 0.000 1.028 168 K CA 0.343 56.625 56.287 -0.008 0.000 0.753 168 K CB -0.988 31.518 32.500 0.011 0.000 1.288 168 K HN 0.128 nan 8.250 nan 0.000 0.473 169 R N -0.399 120.065 120.500 -0.060 0.000 2.837 169 R HA 0.669 5.082 4.340 0.123 0.000 0.271 169 R C -0.377 175.853 176.300 -0.117 0.000 0.993 169 R CA -0.543 55.501 56.100 -0.095 0.000 0.931 169 R CB 1.787 32.022 30.300 -0.108 0.000 1.206 169 R HN 0.220 nan 8.270 nan 0.000 0.474 170 A N 1.328 124.070 122.820 -0.130 0.000 2.304 170 A HA 0.556 4.950 4.320 0.123 0.000 0.301 170 A C -0.294 177.170 177.584 -0.200 0.000 1.132 170 A CA -0.524 51.429 52.037 -0.141 0.000 0.819 170 A CB 0.850 19.775 19.000 -0.124 0.000 1.094 170 A HN 0.331 nan 8.150 nan 0.000 0.492 171 V N 4.334 124.119 119.914 -0.216 0.000 2.398 171 V HA 0.394 4.588 4.120 0.123 0.000 0.286 171 V C -1.814 174.187 176.094 -0.155 0.000 1.026 171 V CA -1.123 60.992 62.300 -0.307 0.000 0.868 171 V CB 1.111 32.703 31.823 -0.384 0.000 0.982 171 V HN 0.929 nan 8.190 nan 0.000 0.443 172 P HA 0.347 nan 4.420 nan 0.000 0.276 172 P C -0.386 176.960 177.300 0.077 0.000 1.252 172 P CA -0.364 62.733 63.100 -0.005 0.000 0.802 172 P CB 0.895 32.611 31.700 0.028 0.000 1.035 173 A N 1.587 124.440 122.820 0.055 0.000 2.546 173 A HA 0.099 4.493 4.320 0.123 0.000 0.243 173 A C 0.630 178.270 177.584 0.094 0.000 1.063 173 A CA 0.467 52.544 52.037 0.066 0.000 0.757 173 A CB -0.903 18.122 19.000 0.042 0.000 0.991 173 A HN 0.711 nan 8.150 nan 0.000 0.503 174 D N -0.659 119.802 120.400 0.100 0.000 3.090 174 D HA -0.167 4.546 4.640 0.123 0.000 0.215 174 D C -0.292 176.074 176.300 0.110 0.000 1.140 174 D CA 1.487 55.537 54.000 0.083 0.000 0.937 174 D CB -1.894 38.928 40.800 0.037 0.000 1.108 174 D HN 0.795 nan 8.370 nan 0.000 0.420 175 W N 2.458 123.750 121.300 -0.012 0.000 2.257 175 W HA 0.254 4.983 4.660 0.115 0.000 0.337 175 W C -1.574 174.939 176.519 -0.010 0.000 1.321 175 W CA -0.845 56.492 57.345 -0.013 0.000 1.267 175 W CB 0.626 30.078 29.460 -0.012 0.000 1.187 175 W HN -0.110 nan 8.180 nan 0.000 0.565 176 P HA 0.098 nan 4.420 nan 0.000 0.243 176 P C -0.577 176.407 177.300 -0.527 0.000 1.672 176 P CA 0.349 62.633 63.100 -1.359 0.000 1.000 176 P CB 0.227 30.927 31.700 -1.665 0.000 1.562 177 N N 0.509 119.052 118.700 -0.260 0.000 2.467 177 N HA 0.048 4.862 4.740 0.123 0.000 0.278 177 N C -0.098 175.374 175.510 -0.064 0.000 1.306 177 N CA -0.124 52.840 53.050 -0.142 0.000 0.905 177 N CB -0.135 38.284 38.487 -0.114 0.000 1.236 177 N HN 0.220 nan 8.380 nan 0.000 0.509 178 N N 1.150 119.830 118.700 -0.034 0.000 2.483 178 N HA -0.029 4.785 4.740 0.123 0.000 0.264 178 N C 0.562 176.056 175.510 -0.027 0.000 1.197 178 N CA 0.160 53.212 53.050 0.002 0.000 0.927 178 N CB 1.150 39.665 38.487 0.047 0.000 1.065 178 N HN 0.019 nan 8.380 nan 0.000 0.461 179 E N 2.991 123.176 120.200 -0.026 0.000 2.209 179 E HA -0.117 4.307 4.350 0.123 0.000 0.196 179 E C 1.253 177.817 176.600 -0.060 0.000 0.993 179 E CA 1.286 57.663 56.400 -0.037 0.000 0.819 179 E CB 0.149 29.831 29.700 -0.029 0.000 0.745 179 E HN 0.666 nan 8.360 nan 0.000 0.477 180 I N -0.434 120.088 120.570 -0.080 0.000 2.499 180 I HA -0.035 4.209 4.170 0.123 0.000 0.243 180 I C 2.046 178.042 176.117 -0.202 0.000 1.085 180 I CA 0.754 61.963 61.300 -0.151 0.000 1.422 180 I CB -0.041 37.849 38.000 -0.182 0.000 1.165 180 I HN 0.064 nan 8.210 nan 0.000 0.440 181 I N -2.208 118.229 120.570 -0.221 0.000 4.139 181 I HA 0.542 4.786 4.170 0.123 0.000 0.335 181 I C 1.375 177.475 176.117 -0.029 0.000 1.327 181 I CA 0.276 61.415 61.300 -0.269 0.000 1.112 181 I CB 0.282 37.806 38.000 -0.793 0.000 1.058 181 I HN 0.309 nan 8.210 nan 0.000 0.396 182 G N 3.693 112.482 108.800 -0.018 0.000 2.601 182 G HA2 -0.419 3.615 3.960 0.123 0.000 0.306 182 G HA3 -0.419 3.615 3.960 0.123 0.000 0.306 182 G C 0.982 175.879 174.900 -0.005 0.000 1.172 182 G CA 0.800 45.892 45.100 -0.014 0.000 0.966 182 G HN 0.646 nan 8.290 nan 0.000 0.542 183 E N 2.922 123.124 120.200 0.002 0.000 2.481 183 E HA 0.253 4.677 4.350 0.123 0.000 0.195 183 E C 1.361 178.210 176.600 0.416 0.000 1.047 183 E CA 1.064 57.457 56.400 -0.012 0.000 0.867 183 E CB -0.737 28.933 29.700 -0.049 0.000 0.858 183 E HN 1.130 nan 8.360 nan 0.000 0.513 184 G N 1.190 110.224 108.800 0.389 0.000 2.569 184 G HA2 0.433 4.467 3.960 0.123 0.000 0.249 184 G HA3 0.433 4.467 3.960 0.123 0.000 0.249 184 G C -0.589 174.559 174.900 0.413 0.000 1.216 184 G CA -0.507 44.879 45.100 0.476 0.000 0.845 184 G HN 0.147 nan 8.290 nan 0.000 0.568 185 L N 0.526 121.926 121.223 0.294 0.000 2.365 185 L HA 0.440 4.854 4.340 0.123 0.000 0.273 185 L C -0.063 176.848 176.870 0.068 0.000 1.000 185 L CA -0.797 54.075 54.840 0.054 0.000 0.819 185 L CB 2.216 44.225 42.059 -0.084 0.000 1.284 185 L HN 0.350 nan 8.230 nan 0.000 0.418 186 I N 2.509 123.046 120.570 -0.055 0.000 2.474 186 I HA 0.145 4.389 4.170 0.123 0.000 0.287 186 I C -0.009 176.021 176.117 -0.144 0.000 1.048 186 I CA -0.586 60.652 61.300 -0.103 0.000 1.383 186 I CB 1.425 39.275 38.000 -0.249 0.000 1.412 186 I HN 0.203 nan 8.210 nan 0.000 0.531 187 V N 8.115 127.909 119.914 -0.199 0.000 2.508 187 V HA 0.127 4.321 4.120 0.123 0.000 0.281 187 V C -2.008 173.987 176.094 -0.164 0.000 1.041 187 V CA -1.472 60.669 62.300 -0.265 0.000 1.016 187 V CB 0.382 31.866 31.823 -0.564 0.000 0.984 187 V HN 0.606 nan 8.190 nan 0.000 0.478 188 P HA 0.121 nan 4.420 nan 0.000 0.262 188 P C -2.240 175.061 177.300 0.000 0.000 1.199 188 P CA -0.695 62.376 63.100 -0.047 0.000 0.763 188 P CB -0.286 31.399 31.700 -0.023 0.000 0.790 189 P HA 0.113 nan 4.420 nan 0.000 0.268 189 P C -2.483 174.935 177.300 0.196 0.000 1.208 189 P CA -1.015 62.163 63.100 0.129 0.000 0.777 189 P CB -0.713 31.075 31.700 0.145 0.000 0.875 190 P HA 0.100 nan 4.420 nan 0.000 0.271 190 P C 0.669 178.139 177.300 0.283 0.000 1.218 190 P CA 0.158 63.431 63.100 0.289 0.000 0.780 190 P CB 0.117 32.028 31.700 0.353 0.000 0.901 191 T N -3.341 111.307 114.554 0.157 0.000 3.040 191 T HA 0.204 4.627 4.350 0.123 0.000 0.266 191 T C 0.443 175.175 174.700 0.053 0.000 1.005 191 T CA -0.087 62.082 62.100 0.116 0.000 0.906 191 T CB -0.462 68.456 68.868 0.083 0.000 1.082 191 T HN 0.525 nan 8.240 nan 0.000 0.531 192 T N -1.502 113.068 114.554 0.026 0.000 2.901 192 T HA 0.594 5.018 4.350 0.123 0.000 0.293 192 T C 0.535 175.183 174.700 -0.086 0.000 1.084 192 T CA -0.642 61.445 62.100 -0.023 0.000 1.008 192 T CB 2.500 71.364 68.868 -0.007 0.000 1.170 192 T HN -0.151 nan 8.240 nan 0.000 0.509 193 E N 0.342 120.477 120.200 -0.109 0.000 2.110 193 E HA -0.107 4.317 4.350 0.123 0.000 0.193 193 E C 1.381 177.918 176.600 -0.104 0.000 0.988 193 E CA 1.578 57.888 56.400 -0.150 0.000 0.804 193 E CB -0.124 29.506 29.700 -0.117 0.000 0.745 193 E HN 0.662 nan 8.360 nan 0.000 0.458 194 D N -0.066 120.301 120.400 -0.055 0.000 2.117 194 D HA -0.154 4.560 4.640 0.123 0.000 0.197 194 D C 1.853 178.149 176.300 -0.007 0.000 0.987 194 D CA 0.924 54.908 54.000 -0.026 0.000 0.829 194 D CB -0.235 40.558 40.800 -0.012 0.000 0.961 194 D HN 0.277 nan 8.370 nan 0.000 0.460 195 Q N 0.268 120.072 119.800 0.006 0.000 2.084 195 Q HA -0.051 4.363 4.340 0.123 0.000 0.202 195 Q C 2.207 178.249 176.000 0.070 0.000 0.978 195 Q CA 1.359 57.191 55.803 0.048 0.000 0.844 195 Q CB -0.093 28.687 28.738 0.071 0.000 0.898 195 Q HN 0.227 nan 8.270 nan 0.000 0.426 196 A N 1.226 124.054 122.820 0.012 0.000 1.902 196 A HA -0.212 4.182 4.320 0.123 0.000 0.217 196 A C 1.982 179.588 177.584 0.037 0.000 1.181 196 A CA 1.396 53.439 52.037 0.011 0.000 0.623 196 A CB -0.348 18.430 19.000 -0.370 0.000 0.818 196 A HN 0.219 nan 8.150 nan 0.000 0.443 197 R N -0.552 119.939 120.500 -0.015 0.000 2.062 197 R HA 0.002 4.416 4.340 0.123 0.000 0.231 197 R C 2.467 178.791 176.300 0.039 0.000 1.136 197 R CA 1.183 57.287 56.100 0.006 0.000 0.948 197 R CB -0.530 29.759 30.300 -0.017 0.000 0.845 197 R HN 0.464 nan 8.270 nan 0.000 0.430 198 A N 1.174 124.017 122.820 0.039 0.000 2.070 198 A HA -0.185 4.209 4.320 0.123 0.000 0.220 198 A C 2.117 179.744 177.584 0.071 0.000 1.159 198 A CA 1.404 53.468 52.037 0.045 0.000 0.656 198 A CB -0.351 18.673 19.000 0.040 0.000 0.800 198 A HN 0.123 nan 8.150 nan 0.000 0.453 199 R N -0.905 119.662 120.500 0.113 0.000 2.073 199 R HA 0.039 4.452 4.340 0.123 0.000 0.229 199 R C 1.938 178.322 176.300 0.141 0.000 1.120 199 R CA 1.674 57.873 56.100 0.165 0.000 0.967 199 R CB -0.284 30.155 30.300 0.231 0.000 0.862 199 R HN 0.412 nan 8.270 nan 0.000 0.436 200 M N 0.058 119.735 119.600 0.127 0.000 2.447 200 M HA 0.017 4.571 4.480 0.123 0.000 0.264 200 M C 1.035 177.371 176.300 0.060 0.000 1.095 200 M CA 1.298 56.662 55.300 0.107 0.000 1.125 200 M CB -0.159 32.515 32.600 0.123 0.000 1.389 200 M HN 0.199 nan 8.290 nan 0.000 0.459 201 E N -0.099 120.128 120.200 0.045 0.000 2.447 201 E HA -0.020 4.404 4.350 0.123 0.000 0.195 201 E C 1.901 178.504 176.600 0.005 0.000 1.028 201 E CA 0.621 57.034 56.400 0.022 0.000 0.876 201 E CB 0.249 29.960 29.700 0.018 0.000 0.885 201 E HN 0.459 nan 8.360 nan 0.000 0.500 202 S N -0.331 115.370 115.700 0.002 0.000 2.414 202 S HA 0.015 4.559 4.470 0.123 0.000 0.227 202 S C 1.919 176.483 174.600 -0.060 0.000 1.022 202 S CA 0.553 58.732 58.200 -0.036 0.000 0.958 202 S CB -0.193 62.974 63.200 -0.055 0.000 0.797 202 S HN 0.300 nan 8.310 nan 0.000 0.493 203 G N 1.299 110.073 108.800 -0.044 0.000 2.187 203 G HA2 -0.376 3.658 3.960 0.123 0.000 0.261 203 G HA3 -0.376 3.658 3.960 0.123 0.000 0.261 203 G C 0.622 175.452 174.900 -0.117 0.000 1.000 203 G CA 0.745 45.810 45.100 -0.057 0.000 0.718 203 G HN 0.623 nan 8.290 nan 0.000 0.519 204 Q N -1.401 118.280 119.800 -0.197 0.000 2.096 204 Q HA 0.083 4.496 4.340 0.123 0.000 0.197 204 Q C 0.572 176.305 176.000 -0.445 0.000 0.964 204 Q CA 0.697 56.268 55.803 -0.387 0.000 0.838 204 Q CB 0.153 28.520 28.738 -0.619 0.000 0.906 204 Q HN 0.671 nan 8.270 nan 0.000 0.444 205 Y N 0.159 120.399 120.300 -0.100 0.000 2.534 205 Y HA 0.396 5.021 4.550 0.124 0.000 0.329 205 Y C 0.068 175.808 175.900 -0.267 0.000 1.154 205 Y CA -1.247 56.744 58.100 -0.180 0.000 1.192 205 Y CB 0.953 39.334 38.460 -0.131 0.000 1.275 205 Y HN -0.118 nan 8.280 nan 0.000 0.491 206 R N 0.871 121.165 120.500 -0.343 0.000 2.594 206 R HA 0.434 4.848 4.340 0.123 0.000 0.272 206 R C -0.468 175.549 176.300 -0.471 0.000 1.074 206 R CA -0.189 55.528 56.100 -0.638 0.000 1.105 206 R CB 0.964 30.449 30.300 -1.359 0.000 1.008 206 R HN 0.615 nan 8.270 nan 0.000 0.472 207 S N 1.320 116.953 115.700 -0.111 0.000 2.541 207 S HA 0.388 4.931 4.470 0.123 0.000 0.271 207 S C -0.607 174.126 174.600 0.221 0.000 1.133 207 S CA -0.679 57.631 58.200 0.183 0.000 0.876 207 S CB 1.416 64.673 63.200 0.094 0.000 1.105 207 S HN 0.437 nan 8.310 nan 0.000 0.470 208 L N 2.350 123.632 121.223 0.097 0.000 2.717 208 L HA 0.639 5.053 4.340 0.123 0.000 0.239 208 L C -0.047 176.686 176.870 -0.228 0.000 1.086 208 L CA 0.617 55.356 54.840 -0.168 0.000 0.897 208 L CB 0.509 42.235 42.059 -0.556 0.000 1.214 208 L HN 0.752 nan 8.230 nan 0.000 0.508 209 D N -2.876 117.365 120.400 -0.264 0.000 2.755 209 D HA 0.042 4.756 4.640 0.123 0.000 0.277 209 D C 0.248 176.404 176.300 -0.239 0.000 1.261 209 D CA -0.393 53.426 54.000 -0.303 0.000 0.759 209 D CB 0.347 40.751 40.800 -0.659 0.000 1.279 209 D HN -0.012 nan 8.370 nan 0.000 0.420 210 W N 1.301 122.620 121.300 0.031 0.000 2.341 210 W HA -0.094 4.641 4.660 0.124 0.000 0.283 210 W C 1.218 177.831 176.519 0.157 0.000 1.215 210 W CA 0.902 58.317 57.345 0.117 0.000 1.211 210 W CB -0.940 28.623 29.460 0.171 0.000 1.131 210 W HN 0.558 nan 8.180 nan 0.000 0.552 211 W N -1.413 119.463 121.300 -0.707 0.000 3.278 211 W HA 0.322 5.055 4.660 0.121 0.000 0.308 211 W C -0.410 175.970 176.519 -0.232 0.000 1.253 211 W CA -0.783 56.185 57.345 -0.628 0.000 1.759 211 W CB -1.494 27.229 29.460 -1.229 0.000 1.093 211 W HN -0.159 nan 8.180 nan 0.000 0.648 212 F N 2.500 121.961 119.950 -0.817 0.000 2.453 212 F HA 0.462 5.063 4.527 0.125 0.000 0.358 212 F C -0.758 174.934 175.800 -0.180 0.000 1.129 212 F CA -0.369 57.270 58.000 -0.602 0.000 1.200 212 F CB 0.197 38.574 39.000 -1.039 0.000 1.431 212 F HN -0.303 nan 8.300 nan 0.000 0.503 213 C N 2.895 122.255 119.300 0.099 0.000 2.561 213 C HA 0.754 5.288 4.460 0.123 0.000 0.319 213 C C -0.930 174.177 174.990 0.194 0.000 1.198 213 C CA -0.765 58.371 59.018 0.196 0.000 1.665 213 C CB 0.618 28.366 27.740 0.013 0.000 2.258 213 C HN 0.958 nan 8.230 nan 0.000 0.493 214 W N 2.502 123.756 121.300 -0.076 0.000 3.066 214 W HA 0.700 5.433 4.660 0.122 0.000 0.330 214 W C -1.538 175.005 176.519 0.040 0.000 1.253 214 W CA -0.555 56.740 57.345 -0.083 0.000 1.187 214 W CB 0.664 30.118 29.460 -0.010 0.000 1.434 214 W HN 0.674 nan 8.180 nan 0.000 0.572 215 D N -0.150 120.232 120.400 -0.030 0.000 2.867 215 D HA 0.533 5.247 4.640 0.123 0.000 0.308 215 D C -0.734 175.643 176.300 0.130 0.000 1.202 215 D CA -0.395 53.565 54.000 -0.066 0.000 1.035 215 D CB 1.124 41.981 40.800 0.095 0.000 1.427 215 D HN 0.500 nan 8.370 nan 0.000 0.570 216 T N -2.408 112.208 114.554 0.104 0.000 3.401 216 T HA 0.457 4.881 4.350 0.123 0.000 0.341 216 T C -2.029 172.739 174.700 0.113 0.000 1.674 216 T CA -0.948 61.242 62.100 0.150 0.000 1.600 216 T CB 0.850 69.802 68.868 0.139 0.000 0.974 216 T HN 0.232 nan 8.240 nan 0.000 0.672 217 P HA 0.326 nan 4.420 nan 0.000 0.234 217 P C 0.633 177.982 177.300 0.082 0.000 1.175 217 P CA -0.045 63.104 63.100 0.081 0.000 0.801 217 P CB 0.027 31.769 31.700 0.069 0.000 0.891 218 A N 1.284 124.174 122.820 0.118 0.000 2.477 218 A HA 0.397 4.791 4.320 0.123 0.000 0.246 218 A C 0.853 178.503 177.584 0.110 0.000 1.078 218 A CA -0.085 52.032 52.037 0.133 0.000 0.770 218 A CB -0.227 18.923 19.000 0.251 0.000 1.011 218 A HN 0.330 nan 8.150 nan 0.000 0.494 219 S N 2.528 118.275 115.700 0.078 0.000 2.584 219 S HA 0.141 4.685 4.470 0.123 0.000 0.270 219 S C 1.099 175.724 174.600 0.043 0.000 1.346 219 S CA -0.045 58.184 58.200 0.050 0.000 1.018 219 S CB 0.514 63.734 63.200 0.033 0.000 0.899 219 S HN 0.714 nan 8.310 nan 0.000 0.542 220 R N 0.545 121.056 120.500 0.018 0.000 2.127 220 R HA -0.111 4.303 4.340 0.123 0.000 0.238 220 R C 1.331 177.616 176.300 -0.024 0.000 1.134 220 R CA 1.858 57.954 56.100 -0.006 0.000 0.975 220 R CB -0.406 29.886 30.300 -0.012 0.000 0.865 220 R HN 0.713 nan 8.270 nan 0.000 0.447 221 D N 0.428 120.818 120.400 -0.016 0.000 2.097 221 D HA -0.143 4.571 4.640 0.123 0.000 0.197 221 D C 1.384 177.663 176.300 -0.035 0.000 0.984 221 D CA 1.129 55.111 54.000 -0.031 0.000 0.826 221 D CB -0.311 40.477 40.800 -0.019 0.000 0.973 221 D HN 0.157 nan 8.370 nan 0.000 0.460 222 D N 0.372 120.778 120.400 0.010 0.000 2.117 222 D HA -0.100 4.614 4.640 0.123 0.000 0.197 222 D C 2.316 178.646 176.300 0.049 0.000 0.987 222 D CA 0.473 54.507 54.000 0.057 0.000 0.829 222 D CB -0.155 40.722 40.800 0.129 0.000 0.961 222 D HN 0.091 nan 8.370 nan 0.000 0.460 223 V N 1.080 120.992 119.914 -0.003 0.000 2.270 223 V HA -0.189 4.005 4.120 0.123 0.000 0.245 223 V C 2.236 178.174 176.094 -0.260 0.000 1.043 223 V CA 1.596 63.788 62.300 -0.179 0.000 1.014 223 V CB -0.453 31.281 31.823 -0.149 0.000 0.645 223 V HN 0.147 nan 8.190 nan 0.000 0.447 224 E N -0.394 119.695 120.200 -0.185 0.000 2.274 224 E HA -0.206 4.218 4.350 0.123 0.000 0.194 224 E C 2.202 178.648 176.600 -0.255 0.000 0.996 224 E CA 0.823 57.104 56.400 -0.198 0.000 0.840 224 E CB -0.002 29.616 29.700 -0.137 0.000 0.772 224 E HN 0.668 nan 8.360 nan 0.000 0.491 225 E N 0.594 120.634 120.200 -0.267 0.000 2.106 225 E HA -0.170 4.254 4.350 0.123 0.000 0.192 225 E C 1.954 178.079 176.600 -0.792 0.000 0.984 225 E CA 0.918 57.074 56.400 -0.407 0.000 0.806 225 E CB 0.027 29.573 29.700 -0.258 0.000 0.750 225 E HN 0.218 nan 8.360 nan 0.000 0.458 226 A N 1.081 123.580 122.820 -0.534 0.000 1.897 226 A HA -0.083 4.310 4.320 0.123 0.000 0.215 226 A C 2.147 179.495 177.584 -0.393 0.000 1.181 226 A CA 0.958 52.718 52.037 -0.461 0.000 0.620 226 A CB -0.325 18.592 19.000 -0.138 0.000 0.821 226 A HN 0.119 nan 8.150 nan 0.000 0.443 227 R N -0.796 119.489 120.500 -0.358 0.000 2.120 227 R HA -0.119 4.294 4.340 0.123 0.000 0.234 227 R C 2.453 178.623 176.300 -0.216 0.000 1.123 227 R CA 1.358 57.304 56.100 -0.256 0.000 0.975 227 R CB -0.286 29.871 30.300 -0.239 0.000 0.866 227 R HN 0.609 nan 8.270 nan 0.000 0.446 228 R N 0.308 120.627 120.500 -0.300 0.000 2.091 228 R HA -0.196 4.217 4.340 0.123 0.000 0.238 228 R C 1.791 178.019 176.300 -0.120 0.000 1.136 228 R CA 1.759 57.719 56.100 -0.233 0.000 0.959 228 R CB -0.363 29.759 30.300 -0.295 0.000 0.856 228 R HN 0.344 nan 8.270 nan 0.000 0.437 229 Y N 0.471 120.715 120.300 -0.094 0.000 2.181 229 Y HA -0.224 4.419 4.550 0.155 0.000 0.288 229 Y C 2.308 178.158 175.900 -0.082 0.000 1.146 229 Y CA 0.750 58.790 58.100 -0.100 0.000 1.164 229 Y CB -0.166 38.227 38.460 -0.111 0.000 0.982 229 Y HN 0.062 nan 8.280 nan 0.000 0.515 230 L N -0.291 120.972 121.223 0.066 0.000 2.156 230 L HA -0.142 4.272 4.340 0.123 0.000 0.208 230 L C 2.647 179.513 176.870 -0.008 0.000 1.095 230 L CA 0.976 55.827 54.840 0.019 0.000 0.770 230 L CB -0.438 41.614 42.059 -0.010 0.000 0.914 230 L HN 0.154 nan 8.230 nan 0.000 0.439 231 R N 0.588 121.072 120.500 -0.027 0.000 2.075 231 R HA -0.172 4.242 4.340 0.123 0.000 0.232 231 R C 2.495 178.785 176.300 -0.016 0.000 1.126 231 R CA 1.350 57.432 56.100 -0.031 0.000 0.963 231 R CB -0.103 30.168 30.300 -0.049 0.000 0.858 231 R HN 0.199 nan 8.270 nan 0.000 0.435 232 R N -0.015 120.482 120.500 -0.006 0.000 2.096 232 R HA -0.085 4.329 4.340 0.123 0.000 0.235 232 R C 1.902 178.200 176.300 -0.003 0.000 1.127 232 R CA 1.493 57.593 56.100 0.000 0.000 0.968 232 R CB -0.215 30.093 30.300 0.014 0.000 0.861 232 R HN 0.280 nan 8.270 nan 0.000 0.440 233 A N -0.012 122.806 122.820 -0.003 0.000 2.066 233 A HA 0.053 4.446 4.320 0.123 0.000 0.218 233 A C 2.057 179.637 177.584 -0.007 0.000 1.157 233 A CA 1.296 53.327 52.037 -0.011 0.000 0.670 233 A CB -0.255 18.738 19.000 -0.012 0.000 0.804 233 A HN 0.508 nan 8.150 nan 0.000 0.453 234 A N -0.914 121.903 122.820 -0.006 0.000 2.044 234 A HA 0.203 4.597 4.320 0.123 0.000 0.213 234 A C 0.690 178.271 177.584 -0.005 0.000 1.169 234 A CA 0.028 52.062 52.037 -0.006 0.000 0.724 234 A CB 0.033 19.026 19.000 -0.010 0.000 0.840 234 A HN 0.303 nan 8.150 nan 0.000 0.463 235 E N 1.540 121.737 120.200 -0.006 0.000 2.316 235 E HA 0.117 4.541 4.350 0.123 0.000 0.275 235 E C -0.316 176.285 176.600 0.002 0.000 1.029 235 E CA -0.217 56.181 56.400 -0.004 0.000 0.871 235 E CB 0.709 30.405 29.700 -0.006 0.000 1.022 235 E HN 0.116 nan 8.360 nan 0.000 0.418 236 K N 4.768 125.170 120.400 0.004 0.000 2.412 236 K HA 0.114 4.507 4.320 0.123 0.000 0.284 236 K C -2.094 174.513 176.600 0.012 0.000 1.046 236 K CA -1.273 55.020 56.287 0.010 0.000 0.999 236 K CB 0.164 32.671 32.500 0.011 0.000 0.941 236 K HN 0.281 nan 8.250 nan 0.000 0.474 237 P HA 0.059 nan 4.420 nan 0.000 0.271 237 P C -1.009 176.302 177.300 0.018 0.000 1.220 237 P CA -0.332 62.779 63.100 0.018 0.000 0.768 237 P CB 0.652 32.367 31.700 0.026 0.000 0.848 238 A N 4.686 127.513 122.820 0.011 0.000 2.545 238 A HA 0.198 4.591 4.320 0.123 0.000 0.297 238 A C 0.233 177.820 177.584 0.006 0.000 1.340 238 A CA -0.159 51.883 52.037 0.008 0.000 1.016 238 A CB -0.684 18.317 19.000 0.002 0.000 1.122 238 A HN 0.547 nan 8.150 nan 0.000 0.537 239 K N 1.042 121.447 120.400 0.009 0.000 7.314 239 K HA -0.150 4.243 4.320 0.123 0.000 0.694 239 K C -0.630 175.973 176.600 0.006 0.000 2.568 239 K CA 0.472 56.758 56.287 -0.001 0.000 1.889 239 K CB -0.923 31.564 32.500 -0.022 0.000 2.060 239 K HN 0.634 nan 8.250 nan 0.000 0.284 240 L N 2.535 123.766 121.223 0.014 0.000 2.488 240 L HA 0.299 4.713 4.340 0.123 0.000 0.249 240 L C 2.042 178.919 176.870 0.011 0.000 1.151 240 L CA -0.806 54.070 54.840 0.060 0.000 0.806 240 L CB 0.114 42.293 42.059 0.199 0.000 1.261 240 L HN 0.535 nan 8.230 nan 0.000 0.484 241 L N -0.848 120.418 121.223 0.072 0.000 2.513 241 L HA -0.054 4.360 4.340 0.123 0.000 0.222 241 L C 1.979 178.884 176.870 0.057 0.000 1.096 241 L CA 0.256 55.123 54.840 0.044 0.000 0.857 241 L CB -0.153 41.945 42.059 0.065 0.000 1.026 241 L HN 0.670 nan 8.230 nan 0.000 0.469 242 Y N -0.165 120.155 120.300 0.033 0.000 2.439 242 Y HA -0.039 4.584 4.550 0.122 0.000 0.292 242 Y C 1.925 177.841 175.900 0.027 0.000 1.130 242 Y CA 0.673 58.797 58.100 0.040 0.000 1.254 242 Y CB -0.427 38.067 38.460 0.057 0.000 1.000 242 Y HN 0.155 nan 8.280 nan 0.000 0.554 243 E N 1.346 121.125 120.200 -0.702 0.000 2.033 243 E HA -0.091 4.333 4.350 0.123 0.000 0.189 243 E C 0.882 177.332 176.600 -0.251 0.000 0.979 243 E CA 0.988 57.023 56.400 -0.609 0.000 0.802 243 E CB -0.110 29.264 29.700 -0.545 0.000 0.763 243 E HN 0.740 nan 8.360 nan 0.000 0.449 244 E N 0.000 120.097 120.200 -0.171 0.000 2.725 244 E HA 0.000 4.424 4.350 0.123 0.000 0.291 244 E CA 0.000 56.339 56.400 -0.101 0.000 0.976 244 E CB 0.000 29.654 29.700 -0.077 0.000 0.812 244 E HN 0.000 nan 8.360 nan 0.000 0.440