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 2nvl_1_F DATA FIRST_RESID 4 DATA SEQUENCE SIPLIGERFP EMEVTTDHGV IKLPDHYVSQ GKWFVLFSHP ADFTPVXTTE DATA SEQUENCE FVSFARRYED FQRLGVDLIG LSVDSVFSHI KWKEWIERHI GVRIPFPIIA DATA SEQUENCE DPQGTVARRL GLLHAESATH 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 0.000 174.595 174.600 -0.008 0.000 1.055 4 S CA 0.000 58.179 58.200 -0.035 0.000 1.107 4 S CB 0.000 63.182 63.200 -0.031 0.000 0.593 5 I N 1.016 121.599 120.570 0.021 0.000 3.108 5 I HA 0.829 4.996 4.170 -0.005 0.000 0.312 5 I C -2.717 173.450 176.117 0.082 0.000 1.095 5 I CA -2.942 58.411 61.300 0.089 0.000 1.000 5 I CB 1.381 39.481 38.000 0.167 0.000 1.229 5 I HN 0.282 nan 8.210 nan 0.000 0.454 6 P HA 0.355 nan 4.420 nan 0.000 0.269 6 P C -1.126 176.263 177.300 0.148 0.000 1.209 6 P CA -0.032 63.121 63.100 0.090 0.000 0.776 6 P CB 0.608 32.341 31.700 0.056 0.000 0.876 7 L N 2.446 123.728 121.223 0.097 0.000 2.334 7 L HA 0.447 4.784 4.340 -0.005 0.000 0.276 7 L C 0.521 177.442 176.870 0.086 0.000 1.014 7 L CA -1.111 53.781 54.840 0.087 0.000 0.815 7 L CB 1.082 43.172 42.059 0.050 0.000 1.268 7 L HN 0.282 nan 8.230 nan 0.000 0.428 8 I N 2.512 123.130 120.570 0.080 0.000 2.845 8 I HA -0.098 4.069 4.170 -0.005 0.000 0.296 8 I C 1.392 177.533 176.117 0.039 0.000 1.216 8 I CA 1.484 62.820 61.300 0.060 0.000 1.438 8 I CB 0.229 38.258 38.000 0.048 0.000 1.342 8 I HN 1.014 nan 8.210 nan 0.000 0.577 9 G N 4.320 113.136 108.800 0.027 0.000 2.199 9 G HA2 -0.246 3.711 3.960 -0.005 0.000 0.254 9 G HA3 -0.246 3.711 3.960 -0.005 0.000 0.254 9 G C 0.214 175.122 174.900 0.013 0.000 0.982 9 G CA -0.160 44.947 45.100 0.012 0.000 0.632 9 G HN 0.652 nan 8.290 nan 0.000 0.529 10 E N 0.300 120.517 120.200 0.027 0.000 2.313 10 E HA 0.459 4.806 4.350 -0.005 0.000 0.272 10 E C 0.703 177.320 176.600 0.029 0.000 1.038 10 E CA -0.890 55.524 56.400 0.024 0.000 0.863 10 E CB 0.655 30.371 29.700 0.027 0.000 1.060 10 E HN 0.328 nan 8.360 nan 0.000 0.402 11 R N 2.796 123.310 120.500 0.024 0.000 2.522 11 R HA -0.003 4.334 4.340 -0.005 0.000 0.284 11 R C -0.481 175.862 176.300 0.071 0.000 1.032 11 R CA -0.187 55.942 56.100 0.049 0.000 1.049 11 R CB 0.222 30.546 30.300 0.041 0.000 0.956 11 R HN 0.407 nan 8.270 nan 0.000 0.422 12 F N 6.944 126.889 119.950 -0.008 0.000 2.623 12 F HA 0.067 4.591 4.527 -0.005 0.000 0.383 12 F C -1.705 174.100 175.800 0.009 0.000 1.077 12 F CA -1.151 56.849 58.000 -0.000 0.000 1.268 12 F CB 0.451 39.479 39.000 0.046 0.000 1.053 12 F HN 0.535 nan 8.300 nan 0.000 0.571 13 P HA -0.032 nan 4.420 nan 0.000 0.263 13 P C -1.022 176.249 177.300 -0.048 0.000 1.195 13 P CA 0.057 62.976 63.100 -0.301 0.000 0.762 13 P CB 0.476 31.929 31.700 -0.412 0.000 0.799 14 E N 4.483 124.704 120.200 0.034 0.000 2.493 14 E HA 0.181 4.528 4.350 -0.005 0.000 0.255 14 E C -0.185 176.443 176.600 0.046 0.000 0.999 14 E CA 0.812 57.258 56.400 0.075 0.000 0.934 14 E CB -0.271 29.455 29.700 0.043 0.000 0.940 14 E HN 0.348 nan 8.360 nan 0.000 0.473 15 M N 1.441 121.086 119.600 0.075 0.000 2.523 15 M HA 0.412 4.889 4.480 -0.005 0.000 0.287 15 M C -1.243 175.081 176.300 0.039 0.000 1.160 15 M CA -0.820 54.507 55.300 0.046 0.000 0.902 15 M CB 1.675 34.303 32.600 0.048 0.000 1.752 15 M HN 0.086 nan 8.290 nan 0.000 0.504 16 E N 2.079 122.286 120.200 0.012 0.000 2.216 16 E HA 0.627 4.974 4.350 -0.005 0.000 0.279 16 E C -0.739 175.855 176.600 -0.010 0.000 0.997 16 E CA -0.896 55.498 56.400 -0.010 0.000 0.817 16 E CB 2.839 32.529 29.700 -0.018 0.000 1.096 16 E HN 0.614 nan 8.360 nan 0.000 0.393 17 V N -0.205 119.690 119.914 -0.031 0.000 2.823 17 V HA 0.574 4.691 4.120 -0.005 0.000 0.312 17 V C -0.218 175.848 176.094 -0.046 0.000 1.072 17 V CA -0.728 61.556 62.300 -0.027 0.000 0.937 17 V CB 1.988 33.797 31.823 -0.023 0.000 1.013 17 V HN 0.510 nan 8.190 nan 0.000 0.430 18 T N 3.543 118.078 114.554 -0.033 0.000 2.795 18 T HA 0.703 5.050 4.350 -0.005 0.000 0.282 18 T C 0.190 174.870 174.700 -0.033 0.000 0.980 18 T CA 0.210 62.285 62.100 -0.043 0.000 1.012 18 T CB 1.148 69.989 68.868 -0.045 0.000 0.936 18 T HN 1.288 nan 8.240 nan 0.000 0.457 19 T N -1.062 113.469 114.554 -0.040 0.000 2.888 19 T HA 0.410 4.757 4.350 -0.005 0.000 0.288 19 T C 0.502 175.205 174.700 0.006 0.000 1.063 19 T CA -0.862 61.231 62.100 -0.012 0.000 1.010 19 T CB 1.423 70.251 68.868 -0.067 0.000 1.214 19 T HN 0.420 nan 8.240 nan 0.000 0.533 20 D N -1.317 119.114 120.400 0.052 0.000 2.378 20 D HA -0.032 4.605 4.640 -0.005 0.000 0.227 20 D C 0.973 177.396 176.300 0.205 0.000 1.012 20 D CA 0.673 54.724 54.000 0.085 0.000 0.905 20 D CB -0.642 40.234 40.800 0.127 0.000 0.895 20 D HN 0.836 nan 8.370 nan 0.000 0.532 21 H N -1.070 117.976 119.070 -0.040 0.000 2.705 21 H HA 0.432 4.984 4.556 -0.005 0.000 0.269 21 H C 0.931 176.221 175.328 -0.063 0.000 0.998 21 H CA -0.206 55.814 56.048 -0.047 0.000 1.193 21 H CB 1.029 30.766 29.762 -0.042 0.000 1.485 21 H HN 0.291 nan 8.280 nan 0.000 0.521 22 G N 0.550 109.373 108.800 0.039 0.000 2.343 22 G HA2 -0.113 3.844 3.960 -0.005 0.000 0.465 22 G HA3 -0.113 3.844 3.960 -0.005 0.000 0.465 22 G C -1.401 173.461 174.900 -0.062 0.000 1.282 22 G CA -0.760 44.328 45.100 -0.022 0.000 0.996 22 G HN 0.031 nan 8.290 nan 0.000 0.521 23 V N 1.079 120.949 119.914 -0.074 0.000 2.465 23 V HA 0.675 4.792 4.120 -0.005 0.000 0.279 23 V C 0.877 176.884 176.094 -0.146 0.000 1.045 23 V CA 0.346 62.592 62.300 -0.090 0.000 0.938 23 V CB 0.744 32.531 31.823 -0.061 0.000 0.986 23 V HN 1.120 nan 8.190 nan 0.000 0.467 24 I N 1.479 121.937 120.570 -0.186 0.000 2.969 24 I HA 0.787 4.954 4.170 -0.005 0.000 0.307 24 I C -0.905 175.102 176.117 -0.183 0.000 1.149 24 I CA -1.319 59.810 61.300 -0.286 0.000 1.008 24 I CB 2.339 39.974 38.000 -0.609 0.000 1.232 24 I HN 0.426 nan 8.210 nan 0.000 0.435 25 K N 4.387 124.696 120.400 -0.152 0.000 2.185 25 K HA 0.698 5.015 4.320 -0.005 0.000 0.269 25 K C -1.667 174.897 176.600 -0.060 0.000 0.987 25 K CA -0.315 55.933 56.287 -0.065 0.000 0.865 25 K CB 1.190 33.674 32.500 -0.027 0.000 1.090 25 K HN 0.748 nan 8.250 nan 0.000 0.450 26 L N 6.738 127.962 121.223 0.002 0.000 2.334 26 L HA 0.529 4.866 4.340 -0.005 0.000 0.276 26 L C -1.654 175.339 176.870 0.205 0.000 1.014 26 L CA -2.087 52.773 54.840 0.034 0.000 0.815 26 L CB 2.243 44.312 42.059 0.018 0.000 1.268 26 L HN 0.661 nan 8.230 nan 0.000 0.428 27 P HA 0.040 nan 4.420 nan 0.000 0.255 27 P C 0.195 177.582 177.300 0.146 0.000 1.248 27 P CA 0.163 63.388 63.100 0.209 0.000 0.807 27 P CB 0.394 32.312 31.700 0.363 0.000 1.150 28 D N 0.029 120.480 120.400 0.085 0.000 2.133 28 D HA -0.238 4.399 4.640 -0.005 0.000 0.192 28 D C 1.862 178.151 176.300 -0.018 0.000 1.001 28 D CA 1.478 55.501 54.000 0.037 0.000 0.844 28 D CB -1.191 39.623 40.800 0.024 0.000 0.944 28 D HN 0.330 nan 8.370 nan 0.000 0.447 29 H N -1.385 117.551 119.070 -0.223 0.000 2.422 29 H HA -0.142 4.411 4.556 -0.004 0.000 0.298 29 H C 1.381 176.403 175.328 -0.509 0.000 1.098 29 H CA 1.624 57.422 56.048 -0.418 0.000 1.315 29 H CB -0.084 29.279 29.762 -0.665 0.000 1.382 29 H HN 0.325 nan 8.280 nan 0.000 0.523 30 Y N -1.928 118.316 120.300 -0.094 0.000 2.353 30 Y HA -0.004 4.543 4.550 -0.005 0.000 0.294 30 Y C 2.640 178.535 175.900 -0.008 0.000 1.135 30 Y CA 0.591 58.647 58.100 -0.073 0.000 1.176 30 Y CB -0.181 38.268 38.460 -0.018 0.000 1.124 30 Y HN -0.031 nan 8.280 nan 0.000 0.537 31 V N 0.393 120.411 119.914 0.173 0.000 2.313 31 V HA -0.380 3.737 4.120 -0.005 0.000 0.253 31 V C 2.345 178.458 176.094 0.031 0.000 1.070 31 V CA 2.479 64.831 62.300 0.086 0.000 1.057 31 V CB -1.066 30.799 31.823 0.069 0.000 0.653 31 V HN 0.597 nan 8.190 nan 0.000 0.450 32 S N -0.939 114.751 115.700 -0.016 0.000 2.522 32 S HA -0.126 4.341 4.470 -0.005 0.000 0.227 32 S C 1.590 176.158 174.600 -0.053 0.000 0.986 32 S CA 0.954 59.130 58.200 -0.041 0.000 0.929 32 S CB -0.230 62.928 63.200 -0.069 0.000 0.769 32 S HN 0.761 nan 8.310 nan 0.000 0.529 33 Q N 0.233 120.000 119.800 -0.054 0.000 2.282 33 Q HA 0.328 4.665 4.340 -0.005 0.000 0.206 33 Q C 1.073 177.097 176.000 0.040 0.000 0.878 33 Q CA 0.158 55.943 55.803 -0.030 0.000 0.944 33 Q CB 0.434 29.134 28.738 -0.064 0.000 1.100 33 Q HN 0.717 nan 8.270 nan 0.000 0.509 34 G N 1.931 110.769 108.800 0.063 0.000 2.198 34 G HA2 -0.236 3.721 3.960 -0.005 0.000 0.260 34 G HA3 -0.236 3.721 3.960 -0.005 0.000 0.260 34 G C -0.120 174.885 174.900 0.175 0.000 1.025 34 G CA 0.144 45.305 45.100 0.101 0.000 0.769 34 G HN 0.010 nan 8.290 nan 0.000 0.507 35 K N -0.768 119.757 120.400 0.209 0.000 2.130 35 K HA 0.451 4.768 4.320 -0.005 0.000 0.268 35 K C 0.143 176.961 176.600 0.365 0.000 0.983 35 K CA -0.742 55.730 56.287 0.308 0.000 0.893 35 K CB 0.984 33.681 32.500 0.328 0.000 1.066 35 K HN 0.178 nan 8.250 nan 0.000 0.450 36 W N 2.834 124.184 121.300 0.082 0.000 2.183 36 W HA 0.311 4.968 4.660 -0.005 0.000 0.348 36 W C 0.429 176.952 176.519 0.008 0.000 1.257 36 W CA -0.188 57.166 57.345 0.015 0.000 1.324 36 W CB 0.130 29.571 29.460 -0.032 0.000 1.144 36 W HN 0.450 nan 8.180 nan 0.000 0.622 37 F N -0.974 118.948 119.950 -0.046 0.000 2.619 37 F HA 0.740 5.264 4.527 -0.005 0.000 0.308 37 F C -1.485 174.177 175.800 -0.230 0.000 1.097 37 F CA -1.762 56.040 58.000 -0.330 0.000 0.953 37 F CB 0.576 39.028 39.000 -0.914 0.000 1.287 37 F HN -0.033 nan 8.300 nan 0.000 0.446 38 V N 4.233 124.070 119.914 -0.128 0.000 2.347 38 V HA 0.366 4.483 4.120 -0.005 0.000 0.280 38 V C -0.289 175.733 176.094 -0.120 0.000 1.021 38 V CA -0.648 61.578 62.300 -0.124 0.000 0.847 38 V CB 1.309 33.055 31.823 -0.128 0.000 0.990 38 V HN 0.886 nan 8.190 nan 0.000 0.444 39 L N 7.125 128.332 121.223 -0.026 0.000 2.264 39 L HA 0.638 4.975 4.340 -0.005 0.000 0.289 39 L C -0.928 175.931 176.870 -0.018 0.000 1.044 39 L CA -0.417 54.361 54.840 -0.105 0.000 0.807 39 L CB 0.628 42.732 42.059 0.076 0.000 1.192 39 L HN 0.718 nan 8.230 nan 0.000 0.425 40 F N 2.329 122.186 119.950 -0.155 0.000 2.507 40 F HA 0.669 5.193 4.527 -0.005 0.000 0.325 40 F C -0.021 175.740 175.800 -0.064 0.000 1.116 40 F CA -0.893 57.023 58.000 -0.140 0.000 0.930 40 F CB 1.214 40.049 39.000 -0.275 0.000 1.146 40 F HN 0.360 nan 8.300 nan 0.000 0.447 41 S N 2.531 118.262 115.700 0.051 0.000 2.565 41 S HA 0.579 5.046 4.470 -0.005 0.000 0.290 41 S C -1.170 173.332 174.600 -0.163 0.000 1.150 41 S CA -0.606 57.631 58.200 0.061 0.000 1.058 41 S CB 0.864 64.161 63.200 0.163 0.000 1.032 41 S HN 0.801 nan 8.310 nan 0.000 0.510 42 H N 1.579 120.811 119.070 0.270 0.000 2.679 42 H HA 0.319 4.871 4.556 -0.005 0.000 0.360 42 H C -2.245 173.176 175.328 0.155 0.000 1.105 42 H CA -1.715 54.481 56.048 0.246 0.000 1.196 42 H CB 2.011 31.972 29.762 0.333 0.000 1.636 42 H HN 0.388 nan 8.280 nan 0.000 0.531 43 P HA -0.064 nan 4.420 nan 0.000 0.215 43 P C -0.094 177.149 177.300 -0.095 0.000 1.153 43 P CA 1.305 64.451 63.100 0.076 0.000 0.853 43 P CB 0.666 32.378 31.700 0.019 0.000 0.788 44 A N -1.985 120.736 122.820 -0.166 0.000 2.597 44 A HA 0.439 4.756 4.320 -0.005 0.000 0.292 44 A C -1.523 175.756 177.584 -0.509 0.000 1.057 44 A CA -0.690 51.168 52.037 -0.297 0.000 0.674 44 A CB 0.329 19.017 19.000 -0.520 0.000 1.278 44 A HN -0.206 nan 8.150 nan 0.000 0.416 45 D N -0.187 119.835 120.400 -0.630 0.000 2.357 45 D HA 0.510 5.147 4.640 -0.005 0.000 0.242 45 D C 0.186 175.704 176.300 -1.304 0.000 1.153 45 D CA 0.480 53.587 54.000 -1.490 0.000 0.918 45 D CB -0.167 40.145 40.800 -0.813 0.000 1.181 45 D HN 0.533 nan 8.370 nan 0.000 0.435 46 F N -1.314 117.358 119.950 -2.130 0.000 3.027 46 F HA -0.245 4.279 4.527 -0.004 0.000 0.276 46 F C 0.461 175.853 175.800 -0.679 0.000 0.967 46 F CA 0.525 57.849 58.000 -1.126 0.000 0.929 46 F CB -2.002 36.556 39.000 -0.737 0.000 0.873 46 F HN 0.183 nan 8.300 nan 0.000 0.787 47 T N -2.503 111.766 114.554 -0.476 0.000 2.863 47 T HA 0.536 4.883 4.350 -0.005 0.000 0.285 47 T C -1.190 173.469 174.700 -0.068 0.000 1.009 47 T CA -1.598 60.370 62.100 -0.220 0.000 0.989 47 T CB 2.820 71.564 68.868 -0.208 0.000 1.004 47 T HN -0.135 nan 8.240 nan 0.000 0.455 48 P HA -0.006 nan 4.420 nan 0.000 0.215 48 P C 1.018 178.364 177.300 0.077 0.000 1.157 48 P CA 0.365 63.483 63.100 0.030 0.000 0.859 48 P CB -0.142 31.566 31.700 0.013 0.000 0.786 52 T N 1.805 116.451 114.554 0.155 0.000 2.699 52 T HA -0.158 4.189 4.350 -0.005 0.000 0.268 52 T C 1.538 176.331 174.700 0.155 0.000 1.036 52 T CA 2.063 64.248 62.100 0.142 0.000 1.147 52 T CB -0.451 68.483 68.868 0.110 0.000 0.862 52 T HN 0.534 nan 8.240 nan 0.000 0.446 53 E N 0.233 120.564 120.200 0.218 0.000 2.072 53 E HA -0.023 4.324 4.350 -0.005 0.000 0.191 53 E C 1.972 178.848 176.600 0.461 0.000 0.985 53 E CA 1.070 57.636 56.400 0.277 0.000 0.801 53 E CB -0.307 29.646 29.700 0.423 0.000 0.750 53 E HN 0.477 nan 8.360 nan 0.000 0.452 54 F N 0.778 120.832 119.950 0.172 0.000 2.126 54 F HA -0.187 4.338 4.527 -0.005 0.000 0.299 54 F C 2.353 178.255 175.800 0.170 0.000 1.096 54 F CA 0.689 58.799 58.000 0.182 0.000 1.255 54 F CB -0.839 38.067 39.000 -0.156 0.000 0.997 54 F HN -0.134 nan 8.300 nan 0.000 0.479 55 V N -1.298 118.781 119.914 0.274 0.000 2.407 55 V HA -0.270 3.847 4.120 -0.005 0.000 0.248 55 V C 2.542 178.726 176.094 0.150 0.000 1.055 55 V CA 1.965 64.366 62.300 0.168 0.000 1.049 55 V CB -0.859 31.042 31.823 0.130 0.000 0.662 55 V HN 0.405 nan 8.190 nan 0.000 0.455 56 S N -0.792 114.975 115.700 0.112 0.000 2.368 56 S HA -0.129 4.338 4.470 -0.005 0.000 0.224 56 S C 1.878 176.467 174.600 -0.017 0.000 1.029 56 S CA 1.414 59.611 58.200 -0.004 0.000 0.988 56 S CB -0.372 62.759 63.200 -0.115 0.000 0.838 56 S HN 0.521 nan 8.310 nan 0.000 0.462 57 F N 1.787 121.756 119.950 0.032 0.000 2.113 57 F HA 0.030 4.554 4.527 -0.005 0.000 0.297 57 F C 2.697 178.645 175.800 0.246 0.000 1.103 57 F CA 0.996 59.016 58.000 0.033 0.000 1.248 57 F CB -0.638 38.186 39.000 -0.293 0.000 0.999 57 F HN 0.284 nan 8.300 nan 0.000 0.475 58 A N -0.080 123.045 122.820 0.509 0.000 1.908 58 A HA -0.256 4.061 4.320 -0.005 0.000 0.218 58 A C 2.069 179.826 177.584 0.288 0.000 1.181 58 A CA 1.857 54.124 52.037 0.384 0.000 0.627 58 A CB -0.710 18.384 19.000 0.156 0.000 0.818 58 A HN 0.248 nan 8.150 nan 0.000 0.445 59 R N -0.608 120.016 120.500 0.208 0.000 2.159 59 R HA -0.019 4.318 4.340 -0.005 0.000 0.237 59 R C 1.645 178.043 176.300 0.162 0.000 1.131 59 R CA 1.444 57.633 56.100 0.149 0.000 0.982 59 R CB -0.199 30.154 30.300 0.090 0.000 0.868 59 R HN 0.537 nan 8.270 nan 0.000 0.453 60 R N -1.634 118.996 120.500 0.216 0.000 2.468 60 R HA 0.073 4.410 4.340 -0.005 0.000 0.280 60 R C 0.791 177.285 176.300 0.323 0.000 0.963 60 R CA -0.147 56.050 56.100 0.162 0.000 1.083 60 R CB 0.070 30.390 30.300 0.034 0.000 1.200 60 R HN 0.193 nan 8.270 nan 0.000 0.541 61 Y N 1.920 122.397 120.300 0.294 0.000 2.069 61 Y HA -0.334 4.213 4.550 -0.005 0.000 0.278 61 Y C 2.191 178.240 175.900 0.249 0.000 1.175 61 Y CA 2.133 60.426 58.100 0.322 0.000 1.134 61 Y CB 0.117 38.730 38.460 0.256 0.000 0.965 61 Y HN -0.015 nan 8.280 nan 0.000 0.498 62 E N 0.258 120.516 120.200 0.096 0.000 2.152 62 E HA -0.143 4.204 4.350 -0.005 0.000 0.192 62 E C 1.746 178.319 176.600 -0.044 0.000 0.983 62 E CA 1.503 57.897 56.400 -0.009 0.000 0.818 62 E CB -0.387 29.376 29.700 0.105 0.000 0.758 62 E HN 0.524 nan 8.360 nan 0.000 0.467 63 D N -0.433 119.939 120.400 -0.047 0.000 2.104 63 D HA -0.183 4.454 4.640 -0.005 0.000 0.194 63 D C 1.795 177.960 176.300 -0.226 0.000 0.994 63 D CA 1.054 54.969 54.000 -0.142 0.000 0.830 63 D CB -0.467 40.183 40.800 -0.250 0.000 0.959 63 D HN 0.271 nan 8.370 nan 0.000 0.452 64 F N 1.074 120.939 119.950 -0.140 0.000 2.102 64 F HA -0.175 4.349 4.527 -0.004 0.000 0.298 64 F C 2.703 178.395 175.800 -0.180 0.000 1.105 64 F CA 0.812 58.714 58.000 -0.164 0.000 1.239 64 F CB -0.136 38.777 39.000 -0.145 0.000 0.991 64 F HN -0.129 nan 8.300 nan 0.000 0.474 65 Q N 0.370 120.123 119.800 -0.078 0.000 2.096 65 Q HA -0.178 4.159 4.340 -0.005 0.000 0.204 65 Q C 2.263 178.233 176.000 -0.049 0.000 0.982 65 Q CA 1.462 57.191 55.803 -0.124 0.000 0.850 65 Q CB -0.523 28.063 28.738 -0.254 0.000 0.901 65 Q HN 0.431 nan 8.270 nan 0.000 0.422 66 R N -0.082 120.390 120.500 -0.047 0.000 2.148 66 R HA 0.005 4.342 4.340 -0.005 0.000 0.227 66 R C 2.082 178.364 176.300 -0.030 0.000 1.103 66 R CA 0.568 56.653 56.100 -0.026 0.000 0.983 66 R CB -0.118 30.171 30.300 -0.018 0.000 0.874 66 R HN 0.194 nan 8.270 nan 0.000 0.451 67 L N -0.205 120.988 121.223 -0.050 0.000 2.599 67 L HA 0.122 4.459 4.340 -0.005 0.000 0.230 67 L C 0.845 177.664 176.870 -0.085 0.000 1.141 67 L CA 0.328 55.118 54.840 -0.085 0.000 0.877 67 L CB 0.095 42.073 42.059 -0.135 0.000 1.009 67 L HN 0.461 nan 8.230 nan 0.000 0.447 68 G N 0.536 109.326 108.800 -0.017 0.000 2.176 68 G HA2 -0.238 3.719 3.960 -0.005 0.000 0.252 68 G HA3 -0.238 3.719 3.960 -0.005 0.000 0.252 68 G C -0.051 174.905 174.900 0.093 0.000 1.024 68 G CA 0.147 45.273 45.100 0.042 0.000 0.755 68 G HN 0.146 nan 8.290 nan 0.000 0.507 69 V N 0.711 120.671 119.914 0.077 0.000 2.409 69 V HA 0.503 4.620 4.120 -0.005 0.000 0.291 69 V C -0.309 175.827 176.094 0.068 0.000 1.020 69 V CA -1.080 61.297 62.300 0.128 0.000 0.848 69 V CB 1.802 33.731 31.823 0.177 0.000 0.990 69 V HN 0.234 nan 8.190 nan 0.000 0.430 70 D N 3.711 124.132 120.400 0.035 0.000 2.229 70 D HA 0.630 5.267 4.640 -0.005 0.000 0.249 70 D C -0.406 175.754 176.300 -0.234 0.000 1.027 70 D CA -0.162 53.813 54.000 -0.042 0.000 0.923 70 D CB 2.172 43.017 40.800 0.076 0.000 1.174 70 D HN 0.309 nan 8.370 nan 0.000 0.443 71 L N 1.616 122.678 121.223 -0.268 0.000 2.329 71 L HA 0.609 4.946 4.340 -0.005 0.000 0.279 71 L C -0.210 176.339 176.870 -0.535 0.000 1.014 71 L CA -0.809 53.713 54.840 -0.531 0.000 0.814 71 L CB 1.936 43.488 42.059 -0.844 0.000 1.257 71 L HN 0.203 nan 8.230 nan 0.000 0.424 72 I N 1.174 121.303 120.570 -0.735 0.000 2.571 72 I HA 0.594 4.761 4.170 -0.005 0.000 0.289 72 I C 0.081 175.508 176.117 -1.149 0.000 1.115 72 I CA -0.198 60.704 61.300 -0.664 0.000 1.045 72 I CB 1.786 39.538 38.000 -0.413 0.000 1.238 72 I HN 0.625 nan 8.210 nan 0.000 0.424 73 G N 6.893 115.109 108.800 -0.975 0.000 2.562 73 G HA2 0.549 4.506 3.960 -0.005 0.000 0.275 73 G HA3 0.549 4.506 3.960 -0.005 0.000 0.275 73 G C -1.383 173.344 174.900 -0.288 0.000 1.196 73 G CA -0.448 44.129 45.100 -0.871 0.000 0.908 73 G HN 0.479 nan 8.290 nan 0.000 0.524 74 L N 0.425 121.644 121.223 -0.006 0.000 2.516 74 L HA 0.689 5.026 4.340 -0.005 0.000 0.267 74 L C -0.932 176.100 176.870 0.271 0.000 0.957 74 L CA -0.542 54.365 54.840 0.110 0.000 0.860 74 L CB 1.259 43.364 42.059 0.077 0.000 1.265 74 L HN 0.614 nan 8.230 nan 0.000 0.403 75 S N 3.618 119.490 115.700 0.286 0.000 2.549 75 S HA 0.698 5.165 4.470 -0.005 0.000 0.280 75 S C -0.868 173.921 174.600 0.315 0.000 1.109 75 S CA -0.422 57.975 58.200 0.328 0.000 0.905 75 S CB 1.882 65.288 63.200 0.343 0.000 1.081 75 S HN 0.399 nan 8.310 nan 0.000 0.477 76 V N 4.926 124.987 119.914 0.245 0.000 2.223 76 V HA 0.462 4.579 4.120 -0.005 0.000 0.249 76 V C -0.237 175.963 176.094 0.177 0.000 1.233 76 V CA 0.041 62.461 62.300 0.199 0.000 1.131 76 V CB -0.745 31.202 31.823 0.207 0.000 1.298 76 V HN 0.763 nan 8.190 nan 0.000 0.498 77 D N 0.867 121.358 120.400 0.151 0.000 2.683 77 D HA 0.232 4.869 4.640 -0.005 0.000 0.246 77 D C -0.318 175.899 176.300 -0.138 0.000 1.238 77 D CA -0.273 53.769 54.000 0.070 0.000 0.759 77 D CB 2.495 43.373 40.800 0.131 0.000 1.349 77 D HN 0.470 nan 8.370 nan 0.000 0.426 78 S N -0.635 114.987 115.700 -0.129 0.000 2.589 78 S HA 0.105 4.572 4.470 -0.005 0.000 0.265 78 S C 1.312 175.595 174.600 -0.528 0.000 1.342 78 S CA -0.471 57.607 58.200 -0.203 0.000 1.005 78 S CB 1.327 64.568 63.200 0.069 0.000 0.909 78 S HN 0.308 nan 8.310 nan 0.000 0.555 79 V N 1.384 120.972 119.914 -0.544 0.000 2.407 79 V HA -0.080 4.037 4.120 -0.005 0.000 0.248 79 V C 1.775 177.620 176.094 -0.415 0.000 1.055 79 V CA 1.793 63.759 62.300 -0.556 0.000 1.049 79 V CB -1.177 30.327 31.823 -0.531 0.000 0.662 79 V HN 0.834 nan 8.190 nan 0.000 0.455 80 F N 0.377 120.321 119.950 -0.010 0.000 2.126 80 F HA -0.147 4.379 4.527 -0.003 0.000 0.299 80 F C 2.741 178.614 175.800 0.121 0.000 1.096 80 F CA 1.696 59.731 58.000 0.059 0.000 1.255 80 F CB -1.143 37.885 39.000 0.047 0.000 0.997 80 F HN 0.070 nan 8.300 nan 0.000 0.479 81 S N -1.049 114.793 115.700 0.236 0.000 2.368 81 S HA -0.189 4.278 4.470 -0.005 0.000 0.224 81 S C 1.788 176.606 174.600 0.363 0.000 1.029 81 S CA 1.164 59.546 58.200 0.304 0.000 0.988 81 S CB -0.450 62.893 63.200 0.238 0.000 0.838 81 S HN 0.358 nan 8.310 nan 0.000 0.462 82 H N 1.596 120.776 119.070 0.184 0.000 2.289 82 H HA -0.056 4.497 4.556 -0.004 0.000 0.296 82 H C 2.082 177.509 175.328 0.164 0.000 1.091 82 H CA 1.441 57.612 56.048 0.205 0.000 1.274 82 H CB -0.834 29.001 29.762 0.122 0.000 1.364 82 H HN 0.368 nan 8.280 nan 0.000 0.490 83 I N 0.320 121.049 120.570 0.266 0.000 2.179 83 I HA -0.241 3.926 4.170 -0.005 0.000 0.242 83 I C 2.336 178.590 176.117 0.229 0.000 1.088 83 I CA 1.098 62.513 61.300 0.192 0.000 1.357 83 I CB -0.208 37.885 38.000 0.156 0.000 1.051 83 I HN 0.089 nan 8.210 nan 0.000 0.409 84 K N 0.104 120.688 120.400 0.305 0.000 2.063 84 K HA -0.246 4.071 4.320 -0.005 0.000 0.208 84 K C 1.796 178.673 176.600 0.462 0.000 1.048 84 K CA 1.459 57.987 56.287 0.402 0.000 0.928 84 K CB -0.775 32.023 32.500 0.497 0.000 0.713 84 K HN 0.417 nan 8.250 nan 0.000 0.442 85 W N 2.527 123.787 121.300 -0.067 0.000 2.335 85 W HA -0.160 4.498 4.660 -0.003 0.000 0.311 85 W C 1.826 178.276 176.519 -0.116 0.000 1.213 85 W CA 1.388 58.400 57.345 -0.555 0.000 1.274 85 W CB -0.424 28.531 29.460 -0.842 0.000 1.148 85 W HN 0.042 nan 8.180 nan 0.000 0.498 86 K N -0.231 120.160 120.400 -0.016 0.000 2.152 86 K HA -0.228 4.090 4.320 -0.005 0.000 0.206 86 K C 2.055 178.680 176.600 0.041 0.000 1.048 86 K CA 1.739 57.966 56.287 -0.101 0.000 0.933 86 K CB -0.384 32.066 32.500 -0.083 0.000 0.721 86 K HN 0.256 nan 8.250 nan 0.000 0.447 87 E N -0.181 120.112 120.200 0.156 0.000 2.046 87 E HA -0.200 4.147 4.350 -0.005 0.000 0.190 87 E C 1.785 178.522 176.600 0.229 0.000 0.982 87 E CA 0.883 57.382 56.400 0.165 0.000 0.800 87 E CB -0.105 29.716 29.700 0.201 0.000 0.756 87 E HN 0.378 nan 8.360 nan 0.000 0.449 88 W N 1.346 122.773 121.300 0.212 0.000 2.318 88 W HA -0.226 4.432 4.660 -0.004 0.000 0.313 88 W C 1.878 178.567 176.519 0.284 0.000 1.221 88 W CA 1.926 59.478 57.345 0.345 0.000 1.266 88 W CB -0.234 29.503 29.460 0.462 0.000 1.150 88 W HN 0.049 nan 8.180 nan 0.000 0.496 89 I N 0.410 121.304 120.570 0.540 0.000 2.208 89 I HA -0.339 3.828 4.170 -0.005 0.000 0.245 89 I C 2.408 178.534 176.117 0.016 0.000 1.097 89 I CA 2.137 63.608 61.300 0.284 0.000 1.363 89 I CB -0.787 37.273 38.000 0.101 0.000 1.051 89 I HN 0.137 nan 8.210 nan 0.000 0.413 90 E N 1.138 121.332 120.200 -0.009 0.000 2.150 90 E HA -0.252 4.095 4.350 -0.005 0.000 0.193 90 E C 2.368 178.894 176.600 -0.123 0.000 0.985 90 E CA 0.955 57.320 56.400 -0.059 0.000 0.814 90 E CB 0.017 29.688 29.700 -0.049 0.000 0.752 90 E HN 0.313 nan 8.360 nan 0.000 0.466 91 R N -0.838 119.552 120.500 -0.182 0.000 2.075 91 R HA -0.071 4.266 4.340 -0.005 0.000 0.226 91 R C 1.915 177.887 176.300 -0.548 0.000 1.114 91 R CA 1.428 57.320 56.100 -0.347 0.000 0.972 91 R CB -0.039 30.020 30.300 -0.402 0.000 0.869 91 R HN 0.375 nan 8.270 nan 0.000 0.437 92 H N -1.033 117.711 119.070 -0.543 0.000 2.582 92 H HA 0.134 4.687 4.556 -0.005 0.000 0.269 92 H C 1.678 176.804 175.328 -0.337 0.000 0.962 92 H CA 0.825 56.523 56.048 -0.583 0.000 1.230 92 H CB 0.728 29.768 29.762 -1.203 0.000 1.445 92 H HN 0.236 nan 8.280 nan 0.000 0.528 93 I N -0.637 119.841 120.570 -0.153 0.000 3.939 93 I HA 0.116 4.283 4.170 -0.005 0.000 0.313 93 I C 1.212 177.308 176.117 -0.036 0.000 1.274 93 I CA 0.482 61.766 61.300 -0.027 0.000 1.301 93 I CB 0.842 38.884 38.000 0.070 0.000 1.105 93 I HN 0.237 nan 8.210 nan 0.000 0.427 94 G N 2.237 110.993 108.800 -0.073 0.000 2.160 94 G HA2 -0.199 3.758 3.960 -0.005 0.000 0.244 94 G HA3 -0.199 3.758 3.960 -0.005 0.000 0.244 94 G C -0.105 174.772 174.900 -0.038 0.000 1.022 94 G CA 0.081 45.144 45.100 -0.062 0.000 0.741 94 G HN 0.175 nan 8.290 nan 0.000 0.508 95 V N 0.172 120.067 119.914 -0.032 0.000 2.525 95 V HA 0.529 4.646 4.120 -0.005 0.000 0.299 95 V C 0.583 176.645 176.094 -0.053 0.000 1.034 95 V CA -1.044 61.241 62.300 -0.024 0.000 0.863 95 V CB 1.755 33.583 31.823 0.008 0.000 0.999 95 V HN 0.504 nan 8.190 nan 0.000 0.423 96 R N 4.644 125.101 120.500 -0.072 0.000 2.340 96 R HA 0.424 4.761 4.340 -0.005 0.000 0.300 96 R C -0.839 175.352 176.300 -0.182 0.000 1.069 96 R CA -0.582 55.450 56.100 -0.112 0.000 0.984 96 R CB 0.642 30.880 30.300 -0.104 0.000 1.003 96 R HN 0.543 nan 8.270 nan 0.000 0.459 97 I N 8.553 128.967 120.570 -0.261 0.000 2.291 97 I HA 0.196 4.363 4.170 -0.005 0.000 0.290 97 I C -1.497 174.275 176.117 -0.575 0.000 1.050 97 I CA -2.932 58.067 61.300 -0.500 0.000 1.245 97 I CB 1.095 38.749 38.000 -0.576 0.000 1.405 97 I HN 0.629 nan 8.210 nan 0.000 0.478 98 P HA 0.032 nan 4.420 nan 0.000 0.245 98 P C -0.074 177.106 177.300 -0.199 0.000 1.206 98 P CA 0.523 63.375 63.100 -0.412 0.000 0.781 98 P CB 0.087 31.364 31.700 -0.705 0.000 0.994 99 F N -0.117 119.738 119.950 -0.158 0.000 2.523 99 F HA 0.810 5.334 4.527 -0.005 0.000 0.329 99 F C -2.761 172.732 175.800 -0.513 0.000 1.061 99 F CA -3.974 53.906 58.000 -0.200 0.000 0.967 99 F CB -0.362 38.561 39.000 -0.128 0.000 1.218 99 F HN -0.348 nan 8.300 nan 0.000 0.480 100 P HA 0.325 nan 4.420 nan 0.000 0.272 100 P C -0.825 176.314 177.300 -0.268 0.000 1.223 100 P CA 0.038 62.722 63.100 -0.693 0.000 0.784 100 P CB 1.642 33.044 31.700 -0.497 0.000 0.923 101 I N 2.002 122.444 120.570 -0.213 0.000 2.466 101 I HA 0.341 4.508 4.170 -0.005 0.000 0.289 101 I C 0.541 176.657 176.117 -0.000 0.000 1.026 101 I CA -1.172 60.042 61.300 -0.143 0.000 1.078 101 I CB 1.715 39.571 38.000 -0.239 0.000 1.249 101 I HN 0.153 nan 8.210 nan 0.000 0.429 102 I N 5.168 125.740 120.570 0.002 0.000 2.533 102 I HA 0.187 4.354 4.170 -0.005 0.000 0.284 102 I C 0.790 177.075 176.117 0.280 0.000 1.109 102 I CA 0.160 61.512 61.300 0.087 0.000 1.412 102 I CB 0.735 38.754 38.000 0.031 0.000 1.396 102 I HN 0.636 nan 8.210 nan 0.000 0.543 103 A N 4.799 127.735 122.820 0.193 0.000 2.269 103 A HA 0.285 4.602 4.320 -0.005 0.000 0.302 103 A C -0.042 177.580 177.584 0.063 0.000 1.266 103 A CA -0.274 51.812 52.037 0.083 0.000 0.894 103 A CB 0.115 19.012 19.000 -0.172 0.000 1.147 103 A HN 0.738 nan 8.150 nan 0.000 0.537 104 D N 3.183 123.645 120.400 0.103 0.000 3.010 104 D HA 0.254 4.891 4.640 -0.005 0.000 0.347 104 D C -2.461 173.884 176.300 0.076 0.000 1.340 104 D CA -1.526 52.526 54.000 0.087 0.000 0.858 104 D CB 0.679 41.548 40.800 0.116 0.000 1.111 104 D HN 0.326 nan 8.370 nan 0.000 0.482 105 P HA 0.087 nan 4.420 nan 0.000 0.271 105 P C 0.321 177.647 177.300 0.044 0.000 1.216 105 P CA 0.158 63.287 63.100 0.049 0.000 0.776 105 P CB 1.585 33.305 31.700 0.033 0.000 0.881 106 Q N 1.711 121.537 119.800 0.043 0.000 2.559 106 Q HA -0.178 4.159 4.340 -0.005 0.000 0.151 106 Q C 1.168 177.193 176.000 0.041 0.000 0.725 106 Q CA 1.939 57.763 55.803 0.035 0.000 1.230 106 Q CB -2.443 26.312 28.738 0.028 0.000 1.099 106 Q HN 0.986 nan 8.270 nan 0.000 1.047 107 G N -0.066 108.768 108.800 0.057 0.000 2.258 107 G HA2 -0.394 3.563 3.960 -0.005 0.000 0.274 107 G HA3 -0.394 3.563 3.960 -0.005 0.000 0.274 107 G C 0.788 175.719 174.900 0.052 0.000 1.021 107 G CA 1.643 46.783 45.100 0.067 0.000 0.798 107 G HN 0.448 nan 8.290 nan 0.000 0.507 108 T N -0.403 114.175 114.554 0.040 0.000 2.684 108 T HA -0.134 4.213 4.350 -0.005 0.000 0.267 108 T C 2.591 177.307 174.700 0.027 0.000 1.036 108 T CA 1.742 63.858 62.100 0.028 0.000 1.148 108 T CB -0.128 68.752 68.868 0.021 0.000 0.863 108 T HN 0.323 nan 8.240 nan 0.000 0.436 109 V N 1.793 121.730 119.914 0.038 0.000 2.283 109 V HA -0.107 4.010 4.120 -0.005 0.000 0.243 109 V C 2.965 179.088 176.094 0.048 0.000 1.039 109 V CA 1.530 63.852 62.300 0.036 0.000 1.016 109 V CB -1.419 30.435 31.823 0.051 0.000 0.650 109 V HN 0.522 nan 8.190 nan 0.000 0.449 110 A N 0.122 122.993 122.820 0.084 0.000 1.915 110 A HA -0.357 3.960 4.320 -0.005 0.000 0.220 110 A C 2.402 180.049 177.584 0.106 0.000 1.198 110 A CA 2.721 54.830 52.037 0.121 0.000 0.647 110 A CB -0.664 18.420 19.000 0.139 0.000 0.825 110 A HN 0.509 nan 8.150 nan 0.000 0.456 111 R N -1.280 119.262 120.500 0.070 0.000 2.062 111 R HA -0.146 4.191 4.340 -0.005 0.000 0.231 111 R C 2.374 178.690 176.300 0.027 0.000 1.136 111 R CA 1.549 57.678 56.100 0.049 0.000 0.948 111 R CB -0.255 30.064 30.300 0.032 0.000 0.845 111 R HN 0.355 nan 8.270 nan 0.000 0.430 112 R N 0.718 121.219 120.500 0.003 0.000 2.226 112 R HA -0.101 4.236 4.340 -0.005 0.000 0.246 112 R C 1.536 177.801 176.300 -0.059 0.000 1.161 112 R CA 1.522 57.600 56.100 -0.036 0.000 0.997 112 R CB -0.392 29.873 30.300 -0.058 0.000 0.870 112 R HN 0.368 nan 8.270 nan 0.000 0.465 113 L N -1.971 119.242 121.223 -0.017 0.000 2.616 113 L HA 0.307 4.644 4.340 -0.005 0.000 0.229 113 L C 1.002 177.998 176.870 0.209 0.000 1.110 113 L CA 0.331 55.179 54.840 0.014 0.000 0.884 113 L CB 0.278 42.306 42.059 -0.052 0.000 1.115 113 L HN 0.463 nan 8.230 nan 0.000 0.481 114 G N 0.810 109.699 108.800 0.148 0.000 2.160 114 G HA2 -0.273 3.684 3.960 -0.005 0.000 0.244 114 G HA3 -0.273 3.684 3.960 -0.005 0.000 0.244 114 G C 0.564 175.609 174.900 0.242 0.000 1.022 114 G CA 0.112 45.293 45.100 0.134 0.000 0.741 114 G HN 0.313 nan 8.290 nan 0.000 0.508 115 L N -0.496 120.914 121.223 0.312 0.000 2.611 115 L HA 0.333 4.670 4.340 -0.005 0.000 0.229 115 L C 1.293 178.382 176.870 0.365 0.000 1.137 115 L CA 0.015 55.112 54.840 0.429 0.000 0.901 115 L CB 0.187 42.473 42.059 0.378 0.000 1.098 115 L HN 0.226 nan 8.230 nan 0.000 0.456 116 L N 0.440 121.803 121.223 0.234 0.000 2.375 116 L HA 0.161 4.498 4.340 -0.005 0.000 0.276 116 L C 0.310 177.241 176.870 0.101 0.000 1.162 116 L CA -0.302 54.635 54.840 0.161 0.000 0.991 116 L CB -0.180 41.930 42.059 0.084 0.000 1.315 116 L HN 0.174 nan 8.230 nan 0.000 0.431 117 H N 0.903 119.999 119.070 0.043 0.000 2.560 117 H HA 0.399 4.952 4.556 -0.005 0.000 0.266 117 H C 0.853 176.189 175.328 0.013 0.000 1.585 117 H CA 0.215 56.270 56.048 0.012 0.000 1.570 117 H CB 0.722 30.487 29.762 0.005 0.000 1.687 117 H HN 0.424 nan 8.280 nan 0.000 0.837 118 A N -0.412 122.494 122.820 0.143 0.000 2.288 118 A HA 0.057 4.374 4.320 -0.005 0.000 0.216 118 A C 1.333 178.955 177.584 0.063 0.000 1.199 118 A CA 0.305 52.382 52.037 0.066 0.000 0.891 118 A CB -0.220 18.799 19.000 0.031 0.000 0.923 118 A HN 0.760 nan 8.150 nan 0.000 0.500 119 E N -0.214 120.035 120.200 0.083 0.000 2.435 119 E HA 0.063 4.410 4.350 -0.005 0.000 0.195 119 E C 1.510 178.157 176.600 0.079 0.000 1.029 119 E CA 0.899 57.340 56.400 0.070 0.000 0.865 119 E CB 0.014 29.754 29.700 0.067 0.000 0.833 119 E HN 0.335 nan 8.360 nan 0.000 0.510 120 S N 0.177 115.934 115.700 0.095 0.000 2.315 120 S HA 0.162 4.629 4.470 -0.005 0.000 0.211 120 S C 1.613 176.250 174.600 0.061 0.000 1.029 120 S CA 0.991 59.255 58.200 0.108 0.000 0.956 120 S CB -0.130 63.160 63.200 0.149 0.000 0.918 120 S HN 0.553 nan 8.310 nan 0.000 0.470 121 A N -0.032 122.811 122.820 0.039 0.000 1.293 121 A HA -0.350 3.967 4.320 -0.005 0.000 0.322 121 A C 1.819 179.391 177.584 -0.021 0.000 1.764 121 A CA 3.028 55.064 52.037 -0.002 0.000 1.092 121 A CB -2.476 16.509 19.000 -0.025 0.000 1.471 121 A HN 0.997 nan 8.150 nan 0.000 0.722 122 T N -4.188 110.317 114.554 -0.082 0.000 2.954 122 T HA 0.442 4.789 4.350 -0.005 0.000 0.252 122 T C 0.446 175.083 174.700 -0.105 0.000 0.983 122 T CA 0.909 62.920 62.100 -0.149 0.000 0.941 122 T CB -0.014 68.689 68.868 -0.276 0.000 1.141 122 T HN 0.881 nan 8.240 nan 0.000 0.500 123 H N 1.457 120.564 119.070 0.063 0.000 2.476 123 H HA 0.502 5.055 4.556 -0.005 0.000 0.328 123 H C -0.266 175.121 175.328 0.099 0.000 1.073 123 H CA -0.842 55.252 56.048 0.076 0.000 1.229 123 H CB 1.376 31.175 29.762 0.060 0.000 1.432 123 H HN 0.000 nan 8.280 nan 0.000 0.477 124 T N 2.991 117.695 114.554 0.250 0.000 2.849 124 T HA -0.083 4.264 4.350 -0.005 0.000 0.289 124 T C 0.713 175.527 174.700 0.189 0.000 1.010 124 T CA 0.128 62.355 62.100 0.212 0.000 1.161 124 T CB 0.044 69.037 68.868 0.209 0.000 0.989 124 T HN 0.246 nan 8.240 nan 0.000 0.523 125 V N 4.776 124.802 119.914 0.187 0.000 3.388 125 V HA 0.001 4.118 4.120 -0.005 0.000 0.301 125 V C 1.112 177.277 176.094 0.118 0.000 1.160 125 V CA 0.257 62.625 62.300 0.113 0.000 1.277 125 V CB 0.396 32.186 31.823 -0.055 0.000 1.018 125 V HN 0.907 nan 8.190 nan 0.000 0.504 126 R N 3.535 124.089 120.500 0.091 0.000 3.235 126 R HA 0.497 4.834 4.340 -0.005 0.000 0.232 126 R C -0.036 176.291 176.300 0.044 0.000 1.475 126 R CA 0.126 56.265 56.100 0.066 0.000 1.405 126 R CB -0.000 30.344 30.300 0.074 0.000 1.266 126 R HN 0.714 nan 8.270 nan 0.000 0.650 127 G N 1.264 110.078 108.800 0.023 0.000 2.389 127 G HA2 0.513 4.470 3.960 -0.005 0.000 0.328 127 G HA3 0.513 4.470 3.960 -0.005 0.000 0.328 127 G C -1.097 173.684 174.900 -0.199 0.000 1.133 127 G CA -0.653 44.325 45.100 -0.203 0.000 0.891 127 G HN 0.278 nan 8.290 nan 0.000 0.485 128 V N 1.471 121.125 119.914 -0.434 0.000 2.540 128 V HA 0.520 4.637 4.120 -0.005 0.000 0.302 128 V C -1.153 174.701 176.094 -0.400 0.000 1.035 128 V CA -0.673 61.512 62.300 -0.192 0.000 0.873 128 V CB 1.453 33.224 31.823 -0.086 0.000 0.992 128 V HN 0.581 nan 8.190 nan 0.000 0.428 129 F N 4.468 124.380 119.950 -0.062 0.000 2.449 129 F HA 0.603 5.127 4.527 -0.005 0.000 0.342 129 F C 0.162 175.886 175.800 -0.127 0.000 1.127 129 F CA -0.711 57.257 58.000 -0.053 0.000 0.975 129 F CB 1.415 40.456 39.000 0.070 0.000 1.146 129 F HN 0.225 nan 8.300 nan 0.000 0.444 130 I N 4.744 125.334 120.570 0.032 0.000 2.297 130 I HA 0.382 4.549 4.170 -0.005 0.000 0.291 130 I C -0.769 175.288 176.117 -0.101 0.000 1.033 130 I CA -0.724 60.571 61.300 -0.008 0.000 1.253 130 I CB 1.014 39.072 38.000 0.096 0.000 1.396 130 I HN 0.212 nan 8.210 nan 0.000 0.476 131 V N 5.469 125.148 119.914 -0.392 0.000 2.448 131 V HA 0.221 4.338 4.120 -0.005 0.000 0.295 131 V C -0.152 175.520 176.094 -0.703 0.000 1.025 131 V CA -0.813 61.111 62.300 -0.625 0.000 0.859 131 V CB 1.839 32.901 31.823 -1.268 0.000 0.988 131 V HN 0.769 nan 8.190 nan 0.000 0.431 132 D N 4.319 124.145 120.400 -0.956 0.000 2.433 132 D HA 0.348 4.985 4.640 -0.005 0.000 0.255 132 D C 1.143 176.814 176.300 -1.047 0.000 1.226 132 D CA -0.024 52.853 54.000 -1.870 0.000 1.015 132 D CB 1.139 40.729 40.800 -2.016 0.000 1.091 132 D HN 0.496 nan 8.370 nan 0.000 0.527 133 A N -0.549 121.661 122.820 -1.017 0.000 2.209 133 A HA -0.064 4.253 4.320 -0.005 0.000 0.212 133 A C 1.939 179.418 177.584 -0.175 0.000 1.158 133 A CA 0.638 52.492 52.037 -0.305 0.000 0.742 133 A CB -0.574 18.397 19.000 -0.048 0.000 0.790 133 A HN 0.504 nan 8.150 nan 0.000 0.472 134 R N -1.381 118.977 120.500 -0.238 0.000 2.310 134 R HA 0.223 4.560 4.340 -0.005 0.000 0.202 134 R C 1.225 177.474 176.300 -0.085 0.000 0.933 134 R CA 0.603 56.629 56.100 -0.124 0.000 1.054 134 R CB 0.050 30.280 30.300 -0.117 0.000 0.985 134 R HN 0.616 nan 8.270 nan 0.000 0.489 135 G N 0.372 109.104 108.800 -0.114 0.000 2.132 135 G HA2 -0.226 3.731 3.960 -0.005 0.000 0.234 135 G HA3 -0.226 3.731 3.960 -0.005 0.000 0.234 135 G C -0.098 174.792 174.900 -0.016 0.000 0.989 135 G CA -0.114 44.984 45.100 -0.002 0.000 0.676 135 G HN 0.125 nan 8.290 nan 0.000 0.522 136 V N 1.762 121.596 119.914 -0.133 0.000 2.394 136 V HA 0.505 4.622 4.120 -0.005 0.000 0.282 136 V C 1.077 177.098 176.094 -0.122 0.000 1.031 136 V CA -0.865 61.377 62.300 -0.096 0.000 0.881 136 V CB 1.619 33.377 31.823 -0.108 0.000 0.982 136 V HN 0.320 nan 8.190 nan 0.000 0.451 137 I N 6.023 126.591 120.570 -0.004 0.000 2.598 137 I HA 0.187 4.354 4.170 -0.005 0.000 0.284 137 I C 1.201 177.321 176.117 0.006 0.000 1.140 137 I CA 0.070 61.393 61.300 0.039 0.000 1.420 137 I CB 0.449 38.553 38.000 0.174 0.000 1.387 137 I HN 0.619 nan 8.210 nan 0.000 0.553 138 R N 3.133 123.633 120.500 -0.001 0.000 2.310 138 R HA 0.297 4.634 4.340 -0.005 0.000 0.199 138 R C -0.070 176.260 176.300 0.050 0.000 0.891 138 R CA 0.427 56.540 56.100 0.022 0.000 1.060 138 R CB 0.546 30.877 30.300 0.051 0.000 1.188 138 R HN 0.543 nan 8.270 nan 0.000 0.607 139 T N 0.855 115.436 114.554 0.045 0.000 2.932 139 T HA 0.601 4.948 4.350 -0.005 0.000 0.318 139 T C -0.859 173.807 174.700 -0.056 0.000 1.265 139 T CA -0.490 61.620 62.100 0.017 0.000 1.036 139 T CB 2.552 71.442 68.868 0.037 0.000 1.209 139 T HN -0.132 nan 8.240 nan 0.000 0.484 140 M N 3.020 122.550 119.600 -0.117 0.000 2.326 140 M HA 0.570 5.047 4.480 -0.005 0.000 0.292 140 M C -1.578 174.530 176.300 -0.320 0.000 1.081 140 M CA -0.583 54.502 55.300 -0.359 0.000 0.919 140 M CB 2.105 34.479 32.600 -0.377 0.000 1.634 140 M HN 0.292 nan 8.290 nan 0.000 0.451 141 L N 2.968 123.910 121.223 -0.469 0.000 2.365 141 L HA 0.597 4.934 4.340 -0.005 0.000 0.273 141 L C -1.608 175.010 176.870 -0.420 0.000 1.000 141 L CA -0.763 53.950 54.840 -0.213 0.000 0.819 141 L CB 1.643 43.722 42.059 0.034 0.000 1.284 141 L HN 0.605 nan 8.230 nan 0.000 0.418 142 Y N 1.788 122.119 120.300 0.051 0.000 2.526 142 Y HA 0.450 4.996 4.550 -0.005 0.000 0.328 142 Y C -0.592 175.336 175.900 0.046 0.000 0.995 142 Y CA -0.645 57.461 58.100 0.010 0.000 1.304 142 Y CB 0.883 39.270 38.460 -0.122 0.000 1.096 142 Y HN 0.316 nan 8.280 nan 0.000 0.499 143 Y N 4.520 124.835 120.300 0.026 0.000 2.335 143 Y HA 0.413 4.960 4.550 -0.005 0.000 0.323 143 Y C -1.934 173.981 175.900 0.024 0.000 1.224 143 Y CA -2.693 55.420 58.100 0.022 0.000 1.241 143 Y CB 0.720 39.186 38.460 0.010 0.000 1.235 143 Y HN 0.355 nan 8.280 nan 0.000 0.492 144 P HA 0.124 nan 4.420 nan 0.000 0.277 144 P C 0.224 177.594 177.300 0.117 0.000 1.271 144 P CA -0.303 62.853 63.100 0.094 0.000 0.795 144 P CB 0.960 32.692 31.700 0.054 0.000 1.101 145 M N 0.417 120.072 119.600 0.091 0.000 2.149 145 M HA -0.165 4.312 4.480 -0.005 0.000 0.261 145 M C 1.603 177.956 176.300 0.088 0.000 1.064 145 M CA 1.732 57.086 55.300 0.091 0.000 1.102 145 M CB -0.769 31.880 32.600 0.081 0.000 1.369 145 M HN 0.410 nan 8.290 nan 0.000 0.408 146 E N -0.384 119.863 120.200 0.078 0.000 2.445 146 E HA 0.035 4.382 4.350 -0.005 0.000 0.189 146 E C -0.128 176.522 176.600 0.083 0.000 1.069 146 E CA 0.241 56.683 56.400 0.069 0.000 0.871 146 E CB -0.174 29.556 29.700 0.051 0.000 0.991 146 E HN 0.391 nan 8.360 nan 0.000 0.481 147 L N 1.397 122.691 121.223 0.117 0.000 2.406 147 L HA 0.481 4.818 4.340 -0.005 0.000 0.270 147 L C -0.107 176.869 176.870 0.176 0.000 0.982 147 L CA -0.619 54.310 54.840 0.148 0.000 0.843 147 L CB 1.640 43.802 42.059 0.172 0.000 1.225 147 L HN 0.077 nan 8.230 nan 0.000 0.412 148 G N 4.125 112.994 108.800 0.114 0.000 2.432 148 G HA2 0.183 4.140 3.960 -0.005 0.000 0.239 148 G HA3 0.183 4.140 3.960 -0.005 0.000 0.239 148 G C 0.148 175.032 174.900 -0.028 0.000 1.291 148 G CA -0.331 44.801 45.100 0.054 0.000 0.863 148 G HN 0.690 nan 8.290 nan 0.000 0.560 149 R N -0.235 120.128 120.500 -0.229 0.000 2.827 149 R HA 0.168 4.505 4.340 -0.005 0.000 0.269 149 R C -0.224 175.901 176.300 -0.293 0.000 1.048 149 R CA -0.533 55.235 56.100 -0.553 0.000 1.173 149 R CB 0.435 30.369 30.300 -0.610 0.000 1.070 149 R HN 0.345 nan 8.270 nan 0.000 0.498 150 L N 2.582 123.645 121.223 -0.267 0.000 2.287 150 L HA 0.136 4.473 4.340 -0.005 0.000 0.280 150 L C 0.464 177.196 176.870 -0.230 0.000 1.055 150 L CA 0.129 54.874 54.840 -0.159 0.000 0.863 150 L CB 1.498 43.534 42.059 -0.038 0.000 1.245 150 L HN 0.504 nan 8.230 nan 0.000 0.432 151 V N 3.100 122.822 119.914 -0.321 0.000 2.548 151 V HA -0.141 3.976 4.120 -0.005 0.000 0.249 151 V C 1.571 177.497 176.094 -0.280 0.000 1.055 151 V CA 1.479 63.517 62.300 -0.436 0.000 1.065 151 V CB -0.577 30.812 31.823 -0.723 0.000 0.681 151 V HN 0.737 nan 8.190 nan 0.000 0.462 152 D N 0.192 120.460 120.400 -0.221 0.000 2.263 152 D HA -0.196 4.441 4.640 -0.005 0.000 0.208 152 D C 2.116 178.325 176.300 -0.151 0.000 0.971 152 D CA 1.278 55.157 54.000 -0.201 0.000 0.867 152 D CB 0.072 40.819 40.800 -0.090 0.000 0.929 152 D HN 0.506 nan 8.370 nan 0.000 0.492 153 E N 1.018 121.161 120.200 -0.095 0.000 2.208 153 E HA -0.066 4.281 4.350 -0.005 0.000 0.193 153 E C 2.049 178.624 176.600 -0.041 0.000 0.988 153 E CA 0.421 56.801 56.400 -0.033 0.000 0.828 153 E CB -0.267 29.436 29.700 0.005 0.000 0.763 153 E HN 0.298 nan 8.360 nan 0.000 0.478 154 I N 0.038 120.569 120.570 -0.065 0.000 2.315 154 I HA -0.213 3.954 4.170 -0.005 0.000 0.248 154 I C 2.143 178.236 176.117 -0.039 0.000 1.117 154 I CA 0.683 61.989 61.300 0.011 0.000 1.404 154 I CB -0.165 37.906 38.000 0.118 0.000 1.071 154 I HN 0.139 nan 8.210 nan 0.000 0.419 155 L N 0.154 121.204 121.223 -0.289 0.000 2.056 155 L HA -0.167 4.170 4.340 -0.005 0.000 0.207 155 L C 2.783 179.418 176.870 -0.392 0.000 1.078 155 L CA 1.136 55.583 54.840 -0.655 0.000 0.749 155 L CB -0.506 40.693 42.059 -1.434 0.000 0.901 155 L HN 0.187 nan 8.230 nan 0.000 0.433 156 R N 0.717 121.123 120.500 -0.157 0.000 2.080 156 R HA -0.189 4.149 4.340 -0.005 0.000 0.236 156 R C 2.334 178.688 176.300 0.089 0.000 1.137 156 R CA 1.727 57.915 56.100 0.147 0.000 0.943 156 R CB -0.332 30.072 30.300 0.173 0.000 0.846 156 R HN 0.254 nan 8.270 nan 0.000 0.431 157 I N 0.759 121.347 120.570 0.029 0.000 2.091 157 I HA -0.345 3.822 4.170 -0.005 0.000 0.239 157 I C 2.486 178.581 176.117 -0.036 0.000 1.061 157 I CA 1.931 63.243 61.300 0.020 0.000 1.317 157 I CB -0.549 37.471 38.000 0.035 0.000 1.031 157 I HN 0.187 nan 8.210 nan 0.000 0.401 158 V N -0.637 119.222 119.914 -0.091 0.000 2.343 158 V HA -0.252 3.865 4.120 -0.005 0.000 0.247 158 V C 2.529 178.424 176.094 -0.333 0.000 1.051 158 V CA 2.038 64.171 62.300 -0.278 0.000 1.036 158 V CB -0.963 30.678 31.823 -0.303 0.000 0.654 158 V HN 0.311 nan 8.190 nan 0.000 0.451 159 K N 1.976 122.279 120.400 -0.161 0.000 2.020 159 K HA -0.124 4.193 4.320 -0.005 0.000 0.212 159 K C 2.128 178.678 176.600 -0.084 0.000 1.050 159 K CA 2.355 58.611 56.287 -0.051 0.000 0.929 159 K CB -1.081 31.545 32.500 0.209 0.000 0.714 159 K HN 0.570 nan 8.250 nan 0.000 0.443 160 A N 0.017 122.795 122.820 -0.069 0.000 1.930 160 A HA -0.056 4.261 4.320 -0.005 0.000 0.217 160 A C 2.049 179.498 177.584 -0.225 0.000 1.175 160 A CA 1.220 53.108 52.037 -0.248 0.000 0.627 160 A CB -0.549 18.339 19.000 -0.187 0.000 0.815 160 A HN 0.303 nan 8.150 nan 0.000 0.443 161 L N 0.005 121.150 121.223 -0.131 0.000 2.017 161 L HA -0.115 4.222 4.340 -0.005 0.000 0.208 161 L C 2.301 179.158 176.870 -0.023 0.000 1.073 161 L CA 1.979 56.799 54.840 -0.033 0.000 0.745 161 L CB -0.835 41.282 42.059 0.097 0.000 0.894 161 L HN 0.360 nan 8.230 nan 0.000 0.432 162 K N -0.906 119.397 120.400 -0.161 0.000 2.032 162 K HA -0.186 4.131 4.320 -0.005 0.000 0.209 162 K C 2.099 178.664 176.600 -0.058 0.000 1.048 162 K CA 1.276 57.499 56.287 -0.106 0.000 0.927 162 K CB -0.341 31.993 32.500 -0.277 0.000 0.712 162 K HN 0.238 nan 8.250 nan 0.000 0.441 163 L N 0.103 121.256 121.223 -0.116 0.000 2.013 163 L HA -0.209 4.128 4.340 -0.005 0.000 0.212 163 L C 2.548 179.346 176.870 -0.119 0.000 1.073 163 L CA 1.672 56.435 54.840 -0.129 0.000 0.753 163 L CB -0.892 41.020 42.059 -0.244 0.000 0.890 163 L HN 0.428 nan 8.230 nan 0.000 0.432 164 G N -0.809 107.906 108.800 -0.141 0.000 2.402 164 G HA2 -0.235 3.722 3.960 -0.005 0.000 0.216 164 G HA3 -0.235 3.722 3.960 -0.005 0.000 0.216 164 G C 1.086 175.967 174.900 -0.033 0.000 1.162 164 G CA 0.739 45.776 45.100 -0.106 0.000 0.777 164 G HN 0.300 nan 8.290 nan 0.000 0.539 165 D N 0.952 121.359 120.400 0.012 0.000 2.092 165 D HA -0.143 4.494 4.640 -0.005 0.000 0.193 165 D C 2.987 179.310 176.300 0.038 0.000 0.994 165 D CA 1.866 55.897 54.000 0.052 0.000 0.828 165 D CB -0.459 40.416 40.800 0.126 0.000 0.963 165 D HN 0.457 nan 8.370 nan 0.000 0.450 166 S N -0.474 115.246 115.700 0.032 0.000 2.461 166 S HA -0.039 4.428 4.470 -0.005 0.000 0.228 166 S C 1.599 176.210 174.600 0.019 0.000 1.005 166 S CA 0.313 58.531 58.200 0.030 0.000 0.942 166 S CB -0.064 63.156 63.200 0.033 0.000 0.776 166 S HN 0.053 nan 8.310 nan 0.000 0.514 167 L N 1.001 122.225 121.223 0.003 0.000 2.592 167 L HA 0.405 4.742 4.340 -0.005 0.000 0.227 167 L C 0.528 177.404 176.870 0.010 0.000 1.127 167 L CA 0.150 54.995 54.840 0.008 0.000 0.884 167 L CB -0.971 41.087 42.059 -0.002 0.000 1.065 167 L HN 0.228 nan 8.230 nan 0.000 0.457 168 K N 1.089 121.492 120.400 0.005 0.000 3.653 168 K HA -0.198 4.119 4.320 -0.005 0.000 0.275 168 K C -0.318 176.273 176.600 -0.015 0.000 0.962 168 K CA 0.379 56.667 56.287 0.003 0.000 0.773 168 K CB -1.006 31.506 32.500 0.019 0.000 1.463 168 K HN 0.173 nan 8.250 nan 0.000 0.450 169 R N -0.454 120.022 120.500 -0.040 0.000 2.771 169 R HA 0.651 4.988 4.340 -0.005 0.000 0.274 169 R C -0.443 175.805 176.300 -0.088 0.000 0.987 169 R CA -0.532 55.529 56.100 -0.065 0.000 0.908 169 R CB 1.931 32.185 30.300 -0.076 0.000 1.213 169 R HN 0.302 nan 8.270 nan 0.000 0.468 170 A N 1.161 123.923 122.820 -0.097 0.000 2.282 170 A HA 0.678 4.995 4.320 -0.005 0.000 0.319 170 A C -0.561 176.928 177.584 -0.158 0.000 1.121 170 A CA -0.548 51.421 52.037 -0.113 0.000 0.836 170 A CB 1.086 20.026 19.000 -0.099 0.000 1.146 170 A HN 0.306 nan 8.150 nan 0.000 0.494 171 V N 3.278 123.090 119.914 -0.169 0.000 2.409 171 V HA 0.409 4.526 4.120 -0.005 0.000 0.291 171 V C -2.008 174.025 176.094 -0.102 0.000 1.020 171 V CA -1.220 60.942 62.300 -0.231 0.000 0.848 171 V CB 1.213 32.853 31.823 -0.304 0.000 0.990 171 V HN 0.930 nan 8.190 nan 0.000 0.430 172 P HA 0.285 nan 4.420 nan 0.000 0.272 172 P C -0.194 177.150 177.300 0.073 0.000 1.240 172 P CA -0.221 62.887 63.100 0.012 0.000 0.791 172 P CB 0.824 32.546 31.700 0.036 0.000 0.978 173 A N 1.455 124.303 122.820 0.047 0.000 2.531 173 A HA 0.054 4.371 4.320 -0.005 0.000 0.236 173 A C 0.769 178.405 177.584 0.085 0.000 1.062 173 A CA 0.490 52.562 52.037 0.059 0.000 0.760 173 A CB -0.839 18.183 19.000 0.036 0.000 0.995 173 A HN 0.738 nan 8.150 nan 0.000 0.501 174 D N -0.912 119.542 120.400 0.091 0.000 3.059 174 D HA -0.184 4.453 4.640 -0.005 0.000 0.220 174 D C -0.219 176.136 176.300 0.092 0.000 1.169 174 D CA 1.533 55.575 54.000 0.071 0.000 0.902 174 D CB -1.889 38.925 40.800 0.023 0.000 1.116 174 D HN 0.785 nan 8.370 nan 0.000 0.417 175 W N 2.677 123.962 121.300 -0.025 0.000 2.314 175 W HA 0.157 4.814 4.660 -0.005 0.000 0.339 175 W C -1.440 175.067 176.519 -0.020 0.000 1.293 175 W CA -0.680 56.649 57.345 -0.026 0.000 1.288 175 W CB 0.550 29.996 29.460 -0.024 0.000 1.186 175 W HN -0.100 nan 8.180 nan 0.000 0.566 176 P HA 0.041 nan 4.420 nan 0.000 0.256 176 P C -0.499 176.438 177.300 -0.605 0.000 1.384 176 P CA 0.549 62.764 63.100 -1.475 0.000 0.879 176 P CB 0.263 31.001 31.700 -1.603 0.000 1.403 177 N N 0.620 119.127 118.700 -0.321 0.000 2.535 177 N HA 0.050 4.787 4.740 -0.005 0.000 0.294 177 N C 0.011 175.463 175.510 -0.097 0.000 1.408 177 N CA -0.148 52.793 53.050 -0.182 0.000 0.927 177 N CB -0.124 38.279 38.487 -0.141 0.000 1.276 177 N HN 0.242 nan 8.380 nan 0.000 0.505 178 N N 0.996 119.654 118.700 -0.070 0.000 2.518 178 N HA -0.007 4.730 4.740 -0.005 0.000 0.266 178 N C 0.434 175.912 175.510 -0.053 0.000 1.196 178 N CA 0.175 53.208 53.050 -0.027 0.000 0.947 178 N CB 1.271 39.766 38.487 0.013 0.000 1.098 178 N HN 0.071 nan 8.380 nan 0.000 0.450 179 E N 2.557 122.731 120.200 -0.042 0.000 2.274 179 E HA -0.051 4.296 4.350 -0.005 0.000 0.194 179 E C 1.316 177.873 176.600 -0.071 0.000 0.996 179 E CA 1.042 57.412 56.400 -0.049 0.000 0.840 179 E CB 0.166 29.846 29.700 -0.034 0.000 0.772 179 E HN 0.648 nan 8.360 nan 0.000 0.491 180 I N 0.161 120.674 120.570 -0.095 0.000 2.429 180 I HA -0.014 4.153 4.170 -0.005 0.000 0.247 180 I C 1.956 177.924 176.117 -0.249 0.000 1.099 180 I CA 0.794 61.995 61.300 -0.165 0.000 1.422 180 I CB 0.086 37.974 38.000 -0.187 0.000 1.112 180 I HN 0.093 nan 8.210 nan 0.000 0.430 181 I N -2.444 117.954 120.570 -0.287 0.000 4.102 181 I HA 0.578 4.745 4.170 -0.005 0.000 0.325 181 I C 1.118 177.133 176.117 -0.169 0.000 1.471 181 I CA -0.072 60.968 61.300 -0.432 0.000 1.133 181 I CB 0.272 37.630 38.000 -1.070 0.000 1.184 181 I HN 0.226 nan 8.210 nan 0.000 0.451 182 G N 3.822 112.562 108.800 -0.100 0.000 2.620 182 G HA2 -0.417 3.540 3.960 -0.005 0.000 0.315 182 G HA3 -0.417 3.540 3.960 -0.005 0.000 0.315 182 G C 0.752 175.612 174.900 -0.067 0.000 1.179 182 G CA 1.001 46.059 45.100 -0.070 0.000 0.971 182 G HN 0.792 nan 8.290 nan 0.000 0.544 183 E N 1.664 121.844 120.200 -0.033 0.000 2.474 183 E HA 0.409 4.756 4.350 -0.005 0.000 0.195 183 E C 1.311 178.137 176.600 0.376 0.000 1.039 183 E CA 0.389 56.781 56.400 -0.013 0.000 0.881 183 E CB -0.089 29.543 29.700 -0.113 0.000 0.970 183 E HN 0.982 nan 8.360 nan 0.000 0.486 184 G N 1.701 110.665 108.800 0.274 0.000 2.474 184 G HA2 0.237 4.194 3.960 -0.005 0.000 0.233 184 G HA3 0.237 4.194 3.960 -0.005 0.000 0.233 184 G C -0.340 174.742 174.900 0.304 0.000 1.278 184 G CA -0.163 45.151 45.100 0.357 0.000 0.861 184 G HN 0.158 nan 8.290 nan 0.000 0.567 185 L N 1.050 122.440 121.223 0.278 0.000 2.334 185 L HA 0.482 4.819 4.340 -0.005 0.000 0.273 185 L C 0.148 177.100 176.870 0.137 0.000 1.013 185 L CA -0.934 53.962 54.840 0.092 0.000 0.816 185 L CB 2.072 44.126 42.059 -0.008 0.000 1.278 185 L HN 0.346 nan 8.230 nan 0.000 0.431 186 I N 1.898 122.475 120.570 0.012 0.000 2.365 186 I HA 0.174 4.341 4.170 -0.005 0.000 0.291 186 I C -0.141 175.933 176.117 -0.071 0.000 1.004 186 I CA -0.702 60.591 61.300 -0.012 0.000 1.311 186 I CB 1.653 39.566 38.000 -0.144 0.000 1.401 186 I HN 0.202 nan 8.210 nan 0.000 0.491 187 V N 8.020 127.858 119.914 -0.126 0.000 2.508 187 V HA 0.122 4.239 4.120 -0.005 0.000 0.281 187 V C -2.048 173.980 176.094 -0.109 0.000 1.041 187 V CA -1.520 60.656 62.300 -0.207 0.000 1.016 187 V CB 0.130 31.648 31.823 -0.508 0.000 0.984 187 V HN 0.610 nan 8.190 nan 0.000 0.478 188 P HA 0.063 nan 4.420 nan 0.000 0.260 188 P C -2.222 175.096 177.300 0.029 0.000 1.172 188 P CA -0.424 62.666 63.100 -0.016 0.000 0.760 188 P CB -0.142 31.558 31.700 0.000 0.000 0.773 189 P HA 0.161 nan 4.420 nan 0.000 0.270 189 P C -2.551 174.877 177.300 0.213 0.000 1.223 189 P CA -1.380 61.817 63.100 0.163 0.000 0.785 189 P CB -0.657 31.165 31.700 0.202 0.000 0.923 190 P HA 0.102 nan 4.420 nan 0.000 0.271 190 P C 0.716 178.171 177.300 0.257 0.000 1.216 190 P CA 0.145 63.403 63.100 0.262 0.000 0.776 190 P CB 0.022 31.890 31.700 0.279 0.000 0.881 191 T N -2.596 112.045 114.554 0.145 0.000 3.092 191 T HA 0.213 4.560 4.350 -0.005 0.000 0.258 191 T C 0.403 175.134 174.700 0.052 0.000 1.031 191 T CA -0.028 62.138 62.100 0.110 0.000 0.925 191 T CB -0.618 68.297 68.868 0.079 0.000 1.036 191 T HN 0.538 nan 8.240 nan 0.000 0.544 192 T N -1.958 112.608 114.554 0.020 0.000 2.903 192 T HA 0.555 4.902 4.350 -0.005 0.000 0.299 192 T C 0.511 175.151 174.700 -0.100 0.000 1.093 192 T CA -0.622 61.460 62.100 -0.029 0.000 1.002 192 T CB 2.401 71.261 68.868 -0.013 0.000 1.127 192 T HN -0.124 nan 8.240 nan 0.000 0.488 193 E N 0.775 120.895 120.200 -0.132 0.000 2.070 193 E HA -0.159 4.188 4.350 -0.005 0.000 0.197 193 E C 1.433 177.947 176.600 -0.143 0.000 1.004 193 E CA 2.095 58.382 56.400 -0.189 0.000 0.805 193 E CB -0.138 29.479 29.700 -0.139 0.000 0.744 193 E HN 0.715 nan 8.360 nan 0.000 0.451 194 D N -0.061 120.292 120.400 -0.079 0.000 2.104 194 D HA -0.182 4.455 4.640 -0.005 0.000 0.194 194 D C 1.989 178.271 176.300 -0.030 0.000 0.994 194 D CA 1.094 55.065 54.000 -0.048 0.000 0.830 194 D CB -0.288 40.497 40.800 -0.025 0.000 0.959 194 D HN 0.275 nan 8.370 nan 0.000 0.452 195 Q N 0.295 120.087 119.800 -0.014 0.000 2.061 195 Q HA -0.141 4.196 4.340 -0.005 0.000 0.204 195 Q C 2.266 178.290 176.000 0.039 0.000 0.984 195 Q CA 1.611 57.431 55.803 0.028 0.000 0.846 195 Q CB -0.200 28.571 28.738 0.056 0.000 0.902 195 Q HN 0.247 nan 8.270 nan 0.000 0.421 196 A N 1.365 124.169 122.820 -0.027 0.000 1.884 196 A HA -0.314 4.003 4.320 -0.005 0.000 0.219 196 A C 2.034 179.616 177.584 -0.004 0.000 1.197 196 A CA 2.030 54.041 52.037 -0.043 0.000 0.637 196 A CB -0.738 17.950 19.000 -0.520 0.000 0.827 196 A HN 0.320 nan 8.150 nan 0.000 0.450 197 R N -0.582 119.875 120.500 -0.071 0.000 2.070 197 R HA -0.098 4.239 4.340 -0.005 0.000 0.233 197 R C 2.376 178.684 176.300 0.014 0.000 1.137 197 R CA 1.638 57.719 56.100 -0.032 0.000 0.945 197 R CB -0.515 29.752 30.300 -0.054 0.000 0.845 197 R HN 0.446 nan 8.270 nan 0.000 0.430 198 A N 1.057 123.887 122.820 0.017 0.000 1.892 198 A HA -0.256 4.061 4.320 -0.005 0.000 0.218 198 A C 2.197 179.815 177.584 0.057 0.000 1.188 198 A CA 1.854 53.908 52.037 0.030 0.000 0.631 198 A CB -0.655 18.362 19.000 0.028 0.000 0.822 198 A HN 0.398 nan 8.150 nan 0.000 0.447 199 R N -1.116 119.444 120.500 0.100 0.000 2.094 199 R HA -0.148 4.189 4.340 -0.005 0.000 0.239 199 R C 2.170 178.552 176.300 0.136 0.000 1.137 199 R CA 2.240 58.435 56.100 0.159 0.000 0.943 199 R CB -0.368 30.073 30.300 0.235 0.000 0.850 199 R HN 0.452 nan 8.270 nan 0.000 0.433 200 M N 0.101 119.780 119.600 0.131 0.000 2.229 200 M HA -0.096 4.381 4.480 -0.005 0.000 0.264 200 M C 1.902 178.234 176.300 0.053 0.000 1.063 200 M CA 1.564 56.928 55.300 0.106 0.000 1.114 200 M CB -0.736 31.940 32.600 0.126 0.000 1.387 200 M HN 0.251 nan 8.290 nan 0.000 0.420 201 E N 0.356 120.578 120.200 0.037 0.000 2.046 201 E HA -0.132 4.215 4.350 -0.005 0.000 0.190 201 E C 2.068 178.666 176.600 -0.005 0.000 0.982 201 E CA 1.623 58.031 56.400 0.013 0.000 0.800 201 E CB 0.025 29.730 29.700 0.008 0.000 0.756 201 E HN 0.565 nan 8.360 nan 0.000 0.449 202 S N -0.030 115.664 115.700 -0.009 0.000 2.380 202 S HA -0.193 4.274 4.470 -0.005 0.000 0.229 202 S C 1.920 176.476 174.600 -0.074 0.000 1.043 202 S CA 1.205 59.377 58.200 -0.046 0.000 1.038 202 S CB -0.956 62.206 63.200 -0.063 0.000 0.872 202 S HN 0.456 nan 8.310 nan 0.000 0.456 203 G N 1.698 110.463 108.800 -0.058 0.000 2.233 203 G HA2 -0.390 3.567 3.960 -0.005 0.000 0.270 203 G HA3 -0.390 3.567 3.960 -0.005 0.000 0.270 203 G C 0.611 175.423 174.900 -0.146 0.000 1.011 203 G CA 0.784 45.840 45.100 -0.073 0.000 0.762 203 G HN 0.976 nan 8.290 nan 0.000 0.511 204 Q N -1.419 118.220 119.800 -0.268 0.000 2.482 204 Q HA 0.296 4.633 4.340 -0.005 0.000 0.209 204 Q C 0.340 176.010 176.000 -0.550 0.000 0.961 204 Q CA 0.370 55.902 55.803 -0.451 0.000 0.945 204 Q CB 0.087 28.447 28.738 -0.630 0.000 1.012 204 Q HN 0.641 nan 8.270 nan 0.000 0.515 205 Y N 0.190 120.422 120.300 -0.113 0.000 2.512 205 Y HA 0.464 5.011 4.550 -0.005 0.000 0.348 205 Y C -0.160 175.562 175.900 -0.297 0.000 0.990 205 Y CA -1.668 56.312 58.100 -0.200 0.000 1.033 205 Y CB 1.356 39.727 38.460 -0.149 0.000 1.259 205 Y HN -0.162 nan 8.280 nan 0.000 0.461 206 R N 1.680 121.965 120.500 -0.359 0.000 2.640 206 R HA 0.325 4.662 4.340 -0.005 0.000 0.270 206 R C -0.505 175.432 176.300 -0.606 0.000 1.024 206 R CA 0.326 56.026 56.100 -0.667 0.000 1.085 206 R CB 0.305 29.812 30.300 -1.322 0.000 0.963 206 R HN 0.807 nan 8.270 nan 0.000 0.426 207 S N 1.063 116.579 115.700 -0.307 0.000 2.547 207 S HA 0.317 4.785 4.470 -0.005 0.000 0.270 207 S C -0.401 174.180 174.600 -0.032 0.000 1.150 207 S CA -0.959 57.211 58.200 -0.049 0.000 0.850 207 S CB 1.171 64.362 63.200 -0.015 0.000 1.118 207 S HN 0.305 nan 8.310 nan 0.000 0.461 208 L N 0.829 121.979 121.223 -0.122 0.000 2.638 208 L HA 0.597 4.934 4.340 -0.005 0.000 0.232 208 L C 0.324 177.008 176.870 -0.310 0.000 1.099 208 L CA 0.788 55.465 54.840 -0.272 0.000 0.883 208 L CB -0.549 41.195 42.059 -0.525 0.000 1.136 208 L HN 0.891 nan 8.230 nan 0.000 0.492 209 D N -2.484 117.694 120.400 -0.371 0.000 2.755 209 D HA 0.031 4.668 4.640 -0.005 0.000 0.277 209 D C 0.066 176.150 176.300 -0.360 0.000 1.261 209 D CA -0.454 53.290 54.000 -0.427 0.000 0.759 209 D CB 0.321 40.645 40.800 -0.794 0.000 1.279 209 D HN -0.008 nan 8.370 nan 0.000 0.420 210 W N 1.178 122.446 121.300 -0.053 0.000 2.468 210 W HA -0.024 4.633 4.660 -0.005 0.000 0.262 210 W C 1.093 177.676 176.519 0.106 0.000 1.241 210 W CA 0.474 57.854 57.345 0.058 0.000 1.232 210 W CB -0.767 28.772 29.460 0.133 0.000 1.124 210 W HN 0.517 nan 8.180 nan 0.000 0.597 211 W N -1.516 119.432 121.300 -0.587 0.000 3.278 211 W HA 0.341 4.998 4.660 -0.005 0.000 0.308 211 W C -0.451 175.985 176.519 -0.137 0.000 1.253 211 W CA -0.885 56.192 57.345 -0.448 0.000 1.759 211 W CB -1.483 27.377 29.460 -0.999 0.000 1.093 211 W HN -0.156 nan 8.180 nan 0.000 0.648 212 F N 2.483 122.006 119.950 -0.712 0.000 2.564 212 F HA 0.450 4.974 4.527 -0.005 0.000 0.361 212 F C -0.745 174.968 175.800 -0.145 0.000 1.161 212 F CA -0.364 57.344 58.000 -0.486 0.000 1.198 212 F CB 0.207 38.650 39.000 -0.928 0.000 1.424 212 F HN -0.318 nan 8.300 nan 0.000 0.517 213 C N 2.641 122.077 119.300 0.226 0.000 2.493 213 C HA 0.713 5.170 4.460 -0.005 0.000 0.326 213 C C -0.768 174.378 174.990 0.260 0.000 1.200 213 C CA -0.698 58.430 59.018 0.184 0.000 1.739 213 C CB 0.487 28.196 27.740 -0.052 0.000 2.300 213 C HN 0.952 nan 8.230 nan 0.000 0.500 214 W N 2.209 123.500 121.300 -0.016 0.000 3.042 214 W HA 0.750 5.407 4.660 -0.005 0.000 0.342 214 W C -1.327 175.224 176.519 0.054 0.000 1.240 214 W CA -0.610 56.715 57.345 -0.033 0.000 1.166 214 W CB 0.597 30.099 29.460 0.070 0.000 1.469 214 W HN 0.656 nan 8.180 nan 0.000 0.579 215 D N -0.630 119.840 120.400 0.117 0.000 2.837 215 D HA 0.570 5.207 4.640 -0.005 0.000 0.294 215 D C -0.706 175.771 176.300 0.294 0.000 1.158 215 D CA -0.515 53.527 54.000 0.070 0.000 1.073 215 D CB 1.120 42.006 40.800 0.144 0.000 1.419 215 D HN 0.464 nan 8.370 nan 0.000 0.584 216 T N -2.579 112.098 114.554 0.204 0.000 3.401 216 T HA 0.436 4.783 4.350 -0.005 0.000 0.341 216 T C -2.034 172.760 174.700 0.157 0.000 1.674 216 T CA -0.962 61.273 62.100 0.224 0.000 1.600 216 T CB 0.824 69.812 68.868 0.201 0.000 0.974 216 T HN 0.291 nan 8.240 nan 0.000 0.672 217 P HA 0.345 nan 4.420 nan 0.000 0.255 217 P C 0.541 177.905 177.300 0.106 0.000 1.248 217 P CA -0.162 63.002 63.100 0.108 0.000 0.807 217 P CB 0.049 31.804 31.700 0.092 0.000 1.150 218 A N 1.125 124.034 122.820 0.148 0.000 2.388 218 A HA 0.423 4.740 4.320 -0.005 0.000 0.257 218 A C 0.750 178.407 177.584 0.121 0.000 1.095 218 A CA -0.170 51.962 52.037 0.158 0.000 0.791 218 A CB 0.001 19.184 19.000 0.303 0.000 1.029 218 A HN 0.297 nan 8.150 nan 0.000 0.489 219 S N 1.742 117.497 115.700 0.090 0.000 2.572 219 S HA 0.111 4.578 4.470 -0.005 0.000 0.279 219 S C 1.269 175.897 174.600 0.048 0.000 1.341 219 S CA 0.271 58.505 58.200 0.057 0.000 1.043 219 S CB 0.635 63.858 63.200 0.039 0.000 0.887 219 S HN 0.903 nan 8.310 nan 0.000 0.516 220 R N 1.585 122.099 120.500 0.023 0.000 2.119 220 R HA -0.218 4.119 4.340 -0.005 0.000 0.246 220 R C 0.911 177.198 176.300 -0.022 0.000 1.146 220 R CA 2.423 58.520 56.100 -0.004 0.000 0.962 220 R CB -0.770 29.525 30.300 -0.009 0.000 0.863 220 R HN 0.785 nan 8.270 nan 0.000 0.442 221 D N 0.505 120.896 120.400 -0.015 0.000 2.117 221 D HA -0.146 4.491 4.640 -0.005 0.000 0.197 221 D C 1.502 177.780 176.300 -0.036 0.000 0.987 221 D CA 1.369 55.351 54.000 -0.030 0.000 0.829 221 D CB -0.415 40.374 40.800 -0.019 0.000 0.961 221 D HN 0.328 nan 8.370 nan 0.000 0.460 222 D N -0.155 120.250 120.400 0.007 0.000 2.117 222 D HA -0.080 4.557 4.640 -0.005 0.000 0.198 222 D C 2.265 178.592 176.300 0.045 0.000 0.982 222 D CA 0.361 54.389 54.000 0.047 0.000 0.828 222 D CB -0.123 40.749 40.800 0.120 0.000 0.967 222 D HN 0.069 nan 8.370 nan 0.000 0.464 223 V N 1.287 121.208 119.914 0.011 0.000 2.358 223 V HA -0.187 3.930 4.120 -0.005 0.000 0.246 223 V C 2.275 178.223 176.094 -0.243 0.000 1.047 223 V CA 1.517 63.724 62.300 -0.154 0.000 1.035 223 V CB -0.359 31.381 31.823 -0.139 0.000 0.658 223 V HN 0.189 nan 8.190 nan 0.000 0.452 224 E N -0.251 119.845 120.200 -0.173 0.000 2.106 224 E HA -0.255 4.092 4.350 -0.005 0.000 0.192 224 E C 2.251 178.694 176.600 -0.260 0.000 0.984 224 E CA 1.204 57.490 56.400 -0.190 0.000 0.806 224 E CB -0.102 29.519 29.700 -0.131 0.000 0.750 224 E HN 0.657 nan 8.360 nan 0.000 0.458 225 E N 0.668 120.704 120.200 -0.274 0.000 2.110 225 E HA -0.205 4.142 4.350 -0.005 0.000 0.193 225 E C 2.010 178.083 176.600 -0.878 0.000 0.988 225 E CA 0.922 57.048 56.400 -0.457 0.000 0.804 225 E CB 0.000 29.511 29.700 -0.315 0.000 0.745 225 E HN 0.203 nan 8.360 nan 0.000 0.458 226 A N 1.506 123.985 122.820 -0.569 0.000 1.855 226 A HA -0.159 4.158 4.320 -0.005 0.000 0.215 226 A C 2.149 179.502 177.584 -0.384 0.000 1.191 226 A CA 1.289 53.054 52.037 -0.453 0.000 0.613 226 A CB -0.450 18.459 19.000 -0.151 0.000 0.829 226 A HN 0.160 nan 8.150 nan 0.000 0.442 227 R N -0.845 119.446 120.500 -0.349 0.000 2.117 227 R HA -0.185 4.152 4.340 -0.005 0.000 0.243 227 R C 2.452 178.626 176.300 -0.210 0.000 1.143 227 R CA 1.682 57.631 56.100 -0.251 0.000 0.968 227 R CB -0.390 29.771 30.300 -0.232 0.000 0.863 227 R HN 0.595 nan 8.270 nan 0.000 0.444 228 R N 0.496 120.829 120.500 -0.278 0.000 2.091 228 R HA -0.168 4.169 4.340 -0.005 0.000 0.238 228 R C 2.007 178.241 176.300 -0.109 0.000 1.136 228 R CA 1.592 57.568 56.100 -0.207 0.000 0.959 228 R CB -0.336 29.821 30.300 -0.238 0.000 0.856 228 R HN 0.345 nan 8.270 nan 0.000 0.437 229 Y N 0.318 120.560 120.300 -0.097 0.000 2.128 229 Y HA -0.272 4.276 4.550 -0.005 0.000 0.284 229 Y C 2.246 178.093 175.900 -0.087 0.000 1.154 229 Y CA 0.907 58.944 58.100 -0.105 0.000 1.149 229 Y CB -0.260 38.131 38.460 -0.115 0.000 0.976 229 Y HN 0.051 nan 8.280 nan 0.000 0.505 230 L N -0.208 121.060 121.223 0.075 0.000 2.093 230 L HA -0.192 4.145 4.340 -0.005 0.000 0.208 230 L C 2.666 179.530 176.870 -0.011 0.000 1.085 230 L CA 1.182 56.032 54.840 0.017 0.000 0.755 230 L CB -0.495 41.554 42.059 -0.017 0.000 0.904 230 L HN 0.157 nan 8.230 nan 0.000 0.435 231 R N 0.466 120.947 120.500 -0.033 0.000 2.081 231 R HA -0.208 4.129 4.340 -0.005 0.000 0.235 231 R C 2.511 178.800 176.300 -0.018 0.000 1.131 231 R CA 1.566 57.645 56.100 -0.034 0.000 0.960 231 R CB -0.170 30.099 30.300 -0.051 0.000 0.856 231 R HN 0.199 nan 8.270 nan 0.000 0.436 232 R N -0.060 120.436 120.500 -0.007 0.000 2.105 232 R HA -0.138 4.199 4.340 -0.005 0.000 0.239 232 R C 2.002 178.299 176.300 -0.006 0.000 1.135 232 R CA 1.622 57.721 56.100 -0.002 0.000 0.967 232 R CB -0.272 30.035 30.300 0.011 0.000 0.861 232 R HN 0.316 nan 8.270 nan 0.000 0.442 233 A N 0.404 123.221 122.820 -0.005 0.000 1.930 233 A HA -0.024 4.293 4.320 -0.005 0.000 0.217 233 A C 2.273 179.852 177.584 -0.008 0.000 1.175 233 A CA 1.469 53.498 52.037 -0.013 0.000 0.627 233 A CB -0.568 18.425 19.000 -0.011 0.000 0.815 233 A HN 0.523 nan 8.150 nan 0.000 0.443 234 A N -0.720 122.095 122.820 -0.008 0.000 2.016 234 A HA 0.087 4.404 4.320 -0.005 0.000 0.217 234 A C 0.812 178.393 177.584 -0.006 0.000 1.162 234 A CA 0.466 52.498 52.037 -0.008 0.000 0.662 234 A CB -0.089 18.903 19.000 -0.013 0.000 0.812 234 A HN 0.384 nan 8.150 nan 0.000 0.450 235 E N 0.613 120.809 120.200 -0.007 0.000 2.283 235 E HA 0.268 4.615 4.350 -0.005 0.000 0.278 235 E C -0.336 176.265 176.600 0.001 0.000 1.027 235 E CA -0.458 55.939 56.400 -0.005 0.000 0.843 235 E CB 1.137 30.832 29.700 -0.008 0.000 1.062 235 E HN 0.297 nan 8.360 nan 0.000 0.401 236 K N 4.252 124.654 120.400 0.004 0.000 2.451 236 K HA 0.086 4.403 4.320 -0.005 0.000 0.280 236 K C -2.104 174.501 176.600 0.009 0.000 1.020 236 K CA -0.871 55.422 56.287 0.010 0.000 1.008 236 K CB 0.105 32.613 32.500 0.013 0.000 0.917 236 K HN 0.175 nan 8.250 nan 0.000 0.478 237 P HA 0.107 nan 4.420 nan 0.000 0.271 237 P C -1.281 176.023 177.300 0.007 0.000 1.218 237 P CA -0.492 62.614 63.100 0.010 0.000 0.780 237 P CB 1.209 32.920 31.700 0.017 0.000 0.901 238 A N 3.067 125.887 122.820 0.000 0.000 2.310 238 A HA 0.399 4.716 4.320 -0.005 0.000 0.300 238 A C -0.097 177.480 177.584 -0.011 0.000 1.269 238 A CA -0.248 51.785 52.037 -0.005 0.000 0.909 238 A CB -0.597 18.399 19.000 -0.007 0.000 1.144 238 A HN 0.571 nan 8.150 nan 0.000 0.540 239 K N 0.938 121.326 120.400 -0.019 0.000 5.663 239 K HA -0.082 4.235 4.320 -0.005 0.000 0.861 239 K C -1.111 175.470 176.600 -0.031 0.000 2.175 239 K CA 0.203 56.467 56.287 -0.038 0.000 1.596 239 K CB -0.895 31.581 32.500 -0.038 0.000 2.697 239 K HN 0.696 nan 8.250 nan 0.000 0.196 240 L N 5.266 126.453 121.223 -0.061 0.000 2.276 240 L HA 0.232 4.569 4.340 -0.005 0.000 0.286 240 L C 1.862 178.686 176.870 -0.076 0.000 1.061 240 L CA -0.705 54.117 54.840 -0.030 0.000 0.807 240 L CB 0.703 42.771 42.059 0.016 0.000 1.177 240 L HN 0.587 nan 8.230 nan 0.000 0.429 241 L N 2.717 123.947 121.223 0.012 0.000 2.261 241 L HA -0.275 4.062 4.340 -0.005 0.000 0.216 241 L C 2.263 179.150 176.870 0.028 0.000 1.114 241 L CA 1.458 56.308 54.840 0.017 0.000 0.777 241 L CB -0.606 41.489 42.059 0.061 0.000 0.910 241 L HN 0.745 nan 8.230 nan 0.000 0.440 242 Y N 0.442 120.769 120.300 0.045 0.000 2.242 242 Y HA -0.162 4.385 4.550 -0.005 0.000 0.291 242 Y C 2.165 178.086 175.900 0.036 0.000 1.137 242 Y CA 1.053 59.184 58.100 0.051 0.000 1.181 242 Y CB -0.716 37.782 38.460 0.064 0.000 0.989 242 Y HN 0.152 nan 8.280 nan 0.000 0.527 243 E N 0.834 120.420 120.200 -1.023 0.000 2.085 243 E HA -0.197 4.150 4.350 -0.005 0.000 0.194 243 E C 1.687 178.121 176.600 -0.277 0.000 0.994 243 E CA 1.697 57.666 56.400 -0.717 0.000 0.801 243 E CB -0.226 29.143 29.700 -0.553 0.000 0.743 243 E HN 0.729 nan 8.360 nan 0.000 0.453 244 E N 0.907 120.988 120.200 -0.198 0.000 2.502 244 E HA 0.120 4.467 4.350 -0.005 0.000 0.194 244 E C 0.554 177.117 176.600 -0.062 0.000 1.062 244 E CA -0.103 56.236 56.400 -0.103 0.000 0.867 244 E CB 0.208 29.860 29.700 -0.080 0.000 0.888 244 E HN 0.176 nan 8.360 nan 0.000 0.510 245 A N 0.000 122.796 122.820 -0.040 0.000 2.254 245 A HA 0.000 4.317 4.320 -0.005 0.000 0.244 245 A CA 0.000 52.034 52.037 -0.005 0.000 0.836 245 A CB 0.000 19.038 19.000 0.064 0.000 0.831 245 A HN 0.000 nan 8.150 nan 0.000 0.486