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 3eva_1_A DATA FIRST_RESID 6 DATA SEQUENCE KTLGEVWKRE LNLLDKRQFE LYKRTDIVEV DRDTARRHLA EGKVDTGVAV DATA SEQUENCE SRGTAKLRWF HERGYVKLEG RVIDLGCGRG GWCYYAAAQK EVSGVKGFTL DATA SEQUENCE GRDGHEKPMN VQSLGWNIIT FKDKTDIHRL EPVKCDTLLC DIGESSSSSV DATA SEQUENCE TEGERTVRVL DTVEKWLACG VDNFCVKVLA PYMPDVLEKL ELLQRRFGGT DATA SEQUENCE VIRNPLSRNS THEMYYVSGA RSNVTFTVNQ TSRLLMRRMR RPTGKVTLEA DATA SEQUENCE DVILPIGTRS V 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 6 K HA 0.000 nan 4.320 nan 0.000 0.191 6 K C 0.000 176.639 176.600 0.066 0.000 0.988 6 K CA 0.000 56.320 56.287 0.055 0.000 0.838 6 K CB 0.000 32.526 32.500 0.043 0.000 1.064 7 T N -0.435 114.171 114.554 0.087 0.000 2.813 7 T HA 0.230 4.581 4.350 0.001 0.000 0.297 7 T C 1.679 176.436 174.700 0.096 0.000 1.036 7 T CA -0.243 61.912 62.100 0.093 0.000 1.044 7 T CB 0.560 69.499 68.868 0.118 0.000 0.993 7 T HN 0.106 nan 8.240 nan 0.000 0.535 8 L N 1.529 122.803 121.223 0.085 0.000 2.079 8 L HA 0.005 4.346 4.340 0.001 0.000 0.210 8 L C 3.022 179.959 176.870 0.111 0.000 1.081 8 L CA 1.710 56.601 54.840 0.086 0.000 0.752 8 L CB -1.173 40.928 42.059 0.070 0.000 0.896 8 L HN 1.019 nan 8.230 nan 0.000 0.433 9 G N -0.482 108.377 108.800 0.099 0.000 2.422 9 G HA2 -0.228 3.733 3.960 0.001 0.000 0.218 9 G HA3 -0.228 3.733 3.960 0.001 0.000 0.218 9 G C 1.415 176.209 174.900 -0.178 0.000 1.146 9 G CA 0.524 45.585 45.100 -0.064 0.000 0.769 9 G HN 0.432 nan 8.290 nan 0.000 0.547 10 E N -0.058 120.186 120.200 0.072 0.000 2.150 10 E HA -0.061 4.289 4.350 0.001 0.000 0.193 10 E C 2.679 179.313 176.600 0.056 0.000 0.985 10 E CA 0.738 57.210 56.400 0.120 0.000 0.814 10 E CB -0.046 29.765 29.700 0.186 0.000 0.752 10 E HN 0.335 nan 8.360 nan 0.000 0.466 11 V N 0.580 120.535 119.914 0.069 0.000 2.358 11 V HA -0.213 3.907 4.120 0.001 0.000 0.246 11 V C 1.942 178.059 176.094 0.038 0.000 1.047 11 V CA 1.720 64.047 62.300 0.045 0.000 1.035 11 V CB -0.576 31.279 31.823 0.054 0.000 0.658 11 V HN 0.477 nan 8.190 nan 0.000 0.452 12 W N 1.807 123.045 121.300 -0.103 0.000 2.338 12 W HA -0.279 4.382 4.660 0.001 0.000 0.304 12 W C 2.414 178.869 176.519 -0.107 0.000 1.212 12 W CA 2.284 59.566 57.345 -0.106 0.000 1.264 12 W CB -0.185 29.218 29.460 -0.095 0.000 1.142 12 W HN 0.066 nan 8.180 nan 0.000 0.512 13 K N 0.888 121.096 120.400 -0.320 0.000 2.057 13 K HA -0.191 4.129 4.320 0.001 0.000 0.207 13 K C 2.342 178.722 176.600 -0.366 0.000 1.049 13 K CA 2.010 57.965 56.287 -0.553 0.000 0.931 13 K CB -0.720 31.675 32.500 -0.175 0.000 0.714 13 K HN 0.212 nan 8.250 nan 0.000 0.440 14 R N 0.288 120.669 120.500 -0.197 0.000 2.073 14 R HA -0.122 4.219 4.340 0.001 0.000 0.234 14 R C 1.740 177.935 176.300 -0.175 0.000 1.134 14 R CA 1.652 57.669 56.100 -0.139 0.000 0.952 14 R CB -0.108 30.148 30.300 -0.073 0.000 0.850 14 R HN 0.185 nan 8.270 nan 0.000 0.433 15 E N 0.682 120.758 120.200 -0.207 0.000 2.106 15 E HA -0.189 4.161 4.350 0.001 0.000 0.192 15 E C 1.964 178.394 176.600 -0.283 0.000 0.984 15 E CA 0.738 57.011 56.400 -0.212 0.000 0.806 15 E CB -0.240 29.345 29.700 -0.191 0.000 0.750 15 E HN 0.249 nan 8.360 nan 0.000 0.458 16 L N 1.972 122.932 121.223 -0.438 0.000 2.083 16 L HA -0.130 4.211 4.340 0.001 0.000 0.209 16 L C 1.505 178.269 176.870 -0.178 0.000 1.083 16 L CA 1.587 56.191 54.840 -0.394 0.000 0.752 16 L CB -0.491 41.164 42.059 -0.675 0.000 0.899 16 L HN -0.015 nan 8.230 nan 0.000 0.433 17 N N -0.494 118.089 118.700 -0.194 0.000 2.459 17 N HA -0.073 4.667 4.740 0.001 0.000 0.181 17 N C 1.711 177.161 175.510 -0.100 0.000 1.046 17 N CA 1.005 53.978 53.050 -0.129 0.000 0.904 17 N CB -0.156 38.258 38.487 -0.121 0.000 0.964 17 N HN 0.426 nan 8.380 nan 0.000 0.444 18 L N 0.378 121.539 121.223 -0.104 0.000 2.492 18 L HA 0.109 4.449 4.340 0.001 0.000 0.223 18 L C 0.584 177.420 176.870 -0.058 0.000 1.132 18 L CA 0.127 54.920 54.840 -0.079 0.000 0.850 18 L CB -0.111 41.898 42.059 -0.083 0.000 0.966 18 L HN -0.003 nan 8.230 nan 0.000 0.454 19 L N 0.835 122.033 121.223 -0.043 0.000 2.397 19 L HA 0.082 4.422 4.340 0.001 0.000 0.271 19 L C 0.111 176.996 176.870 0.024 0.000 1.148 19 L CA -0.590 54.256 54.840 0.010 0.000 0.825 19 L CB 0.405 42.512 42.059 0.080 0.000 1.117 19 L HN 0.142 nan 8.230 nan 0.000 0.456 20 D N 1.205 121.623 120.400 0.030 0.000 2.451 20 D HA 0.155 4.796 4.640 0.001 0.000 0.259 20 D C 0.677 177.014 176.300 0.063 0.000 1.201 20 D CA -0.646 53.365 54.000 0.018 0.000 1.028 20 D CB 0.804 41.611 40.800 0.011 0.000 1.095 20 D HN 0.313 nan 8.370 nan 0.000 0.539 21 K N -0.657 119.763 120.400 0.033 0.000 2.044 21 K HA -0.243 4.078 4.320 0.001 0.000 0.210 21 K C 2.106 178.781 176.600 0.125 0.000 1.049 21 K CA 1.473 57.799 56.287 0.064 0.000 0.927 21 K CB -0.197 32.318 32.500 0.025 0.000 0.713 21 K HN 0.366 nan 8.250 nan 0.000 0.443 22 R N 1.488 122.038 120.500 0.083 0.000 2.080 22 R HA -0.196 4.144 4.340 0.001 0.000 0.236 22 R C 2.276 178.636 176.300 0.100 0.000 1.137 22 R CA 1.877 58.023 56.100 0.078 0.000 0.943 22 R CB -0.090 30.238 30.300 0.047 0.000 0.846 22 R HN 0.289 nan 8.270 nan 0.000 0.431 23 Q N -0.713 119.148 119.800 0.101 0.000 2.124 23 Q HA -0.200 4.141 4.340 0.001 0.000 0.202 23 Q C 1.927 178.029 176.000 0.171 0.000 0.977 23 Q CA 1.746 57.612 55.803 0.104 0.000 0.850 23 Q CB -0.213 28.565 28.738 0.067 0.000 0.901 23 Q HN 0.316 nan 8.270 nan 0.000 0.429 24 F N 1.862 121.847 119.950 0.059 0.000 2.075 24 F HA -0.251 4.276 4.527 0.001 0.000 0.297 24 F C 2.347 178.210 175.800 0.104 0.000 1.113 24 F CA 1.917 59.977 58.000 0.099 0.000 1.218 24 F CB -0.142 38.889 39.000 0.052 0.000 0.984 24 F HN 0.018 nan 8.300 nan 0.000 0.472 25 E N 0.706 121.023 120.200 0.195 0.000 2.049 25 E HA -0.230 4.121 4.350 0.001 0.000 0.198 25 E C 2.093 178.686 176.600 -0.012 0.000 1.007 25 E CA 2.252 58.698 56.400 0.076 0.000 0.809 25 E CB -0.782 28.980 29.700 0.102 0.000 0.749 25 E HN 0.543 nan 8.360 nan 0.000 0.450 26 L N -0.537 120.703 121.223 0.029 0.000 2.017 26 L HA -0.162 4.178 4.340 0.001 0.000 0.208 26 L C 2.567 179.441 176.870 0.006 0.000 1.073 26 L CA 1.626 56.477 54.840 0.018 0.000 0.745 26 L CB -0.816 41.271 42.059 0.045 0.000 0.894 26 L HN 0.252 nan 8.230 nan 0.000 0.432 27 Y N 1.250 121.490 120.300 -0.101 0.000 2.128 27 Y HA -0.312 4.239 4.550 0.001 0.000 0.284 27 Y C 2.687 178.486 175.900 -0.168 0.000 1.154 27 Y CA 1.750 59.778 58.100 -0.120 0.000 1.149 27 Y CB -0.346 38.040 38.460 -0.124 0.000 0.976 27 Y HN 0.009 nan 8.280 nan 0.000 0.505 28 K N 0.107 120.219 120.400 -0.481 0.000 2.127 28 K HA -0.225 4.095 4.320 0.001 0.000 0.208 28 K C 1.840 178.207 176.600 -0.388 0.000 1.047 28 K CA 2.079 58.032 56.287 -0.556 0.000 0.927 28 K CB -0.135 32.070 32.500 -0.493 0.000 0.716 28 K HN 0.366 nan 8.250 nan 0.000 0.450 29 R N -0.256 120.088 120.500 -0.260 0.000 2.362 29 R HA 0.083 4.423 4.340 0.001 0.000 0.227 29 R C -0.108 176.094 176.300 -0.163 0.000 0.905 29 R CA -0.023 55.968 56.100 -0.181 0.000 1.067 29 R CB 0.589 30.822 30.300 -0.112 0.000 1.078 29 R HN 0.003 nan 8.270 nan 0.000 0.516 30 T N 2.710 117.152 114.554 -0.186 0.000 2.792 30 T HA -0.047 4.304 4.350 0.001 0.000 0.286 30 T C 0.056 174.685 174.700 -0.118 0.000 0.970 30 T CA 0.571 62.600 62.100 -0.118 0.000 1.187 30 T CB 0.152 68.982 68.868 -0.063 0.000 0.915 30 T HN 0.292 nan 8.240 nan 0.000 0.529 31 D N 0.292 120.643 120.400 -0.082 0.000 2.983 31 D HA -0.171 4.470 4.640 0.001 0.000 0.225 31 D C 0.441 176.681 176.300 -0.100 0.000 1.174 31 D CA 0.993 54.948 54.000 -0.076 0.000 0.831 31 D CB -1.491 39.273 40.800 -0.060 0.000 1.104 31 D HN 0.793 nan 8.370 nan 0.000 0.421 32 I N -3.552 116.946 120.570 -0.120 0.000 3.062 32 I HA 0.540 4.710 4.170 0.001 0.000 0.318 32 I C 0.393 176.439 176.117 -0.117 0.000 1.026 32 I CA -0.978 60.240 61.300 -0.137 0.000 1.096 32 I CB 1.283 39.188 38.000 -0.159 0.000 1.348 32 I HN -0.268 nan 8.210 nan 0.000 0.543 33 V N 2.013 121.846 119.914 -0.136 0.000 2.547 33 V HA 0.478 4.599 4.120 0.001 0.000 0.299 33 V C -0.206 175.821 176.094 -0.112 0.000 1.040 33 V CA -0.438 61.791 62.300 -0.117 0.000 0.913 33 V CB 1.272 33.011 31.823 -0.140 0.000 0.992 33 V HN 0.788 nan 8.190 nan 0.000 0.449 34 E N 1.676 121.827 120.200 -0.081 0.000 2.308 34 E HA 0.509 4.860 4.350 0.001 0.000 0.275 34 E C -1.251 175.319 176.600 -0.049 0.000 0.890 34 E CA -0.732 55.629 56.400 -0.067 0.000 0.754 34 E CB 2.761 32.427 29.700 -0.056 0.000 1.207 34 E HN 0.599 nan 8.360 nan 0.000 0.426 35 V N -0.438 119.451 119.914 -0.041 0.000 2.686 35 V HA 0.310 4.431 4.120 0.001 0.000 0.295 35 V C 0.220 176.299 176.094 -0.025 0.000 1.057 35 V CA -0.704 61.579 62.300 -0.029 0.000 1.012 35 V CB 1.421 33.232 31.823 -0.021 0.000 1.006 35 V HN 0.653 nan 8.190 nan 0.000 0.477 36 D N 3.320 123.705 120.400 -0.024 0.000 2.338 36 D HA 0.175 4.815 4.640 0.001 0.000 0.255 36 D C 0.788 177.070 176.300 -0.029 0.000 1.237 36 D CA -0.245 53.739 54.000 -0.026 0.000 0.883 36 D CB 0.906 41.691 40.800 -0.025 0.000 1.087 36 D HN 0.530 nan 8.370 nan 0.000 0.485 37 R N 3.039 123.522 120.500 -0.027 0.000 2.317 37 R HA 0.017 4.358 4.340 0.001 0.000 0.208 37 R C 0.615 176.891 176.300 -0.040 0.000 0.914 37 R CA -0.107 55.975 56.100 -0.030 0.000 1.060 37 R CB 0.196 30.485 30.300 -0.017 0.000 1.015 37 R HN 0.457 nan 8.270 nan 0.000 0.498 38 D N 0.372 120.748 120.400 -0.039 0.000 2.106 38 D HA -0.139 4.502 4.640 0.001 0.000 0.191 38 D C 1.502 177.763 176.300 -0.066 0.000 0.997 38 D CA 1.870 55.847 54.000 -0.040 0.000 0.834 38 D CB -0.115 40.667 40.800 -0.031 0.000 0.956 38 D HN 0.071 nan 8.370 nan 0.000 0.448 39 T N 0.293 114.782 114.554 -0.108 0.000 2.708 39 T HA -0.120 4.231 4.350 0.001 0.000 0.266 39 T C 1.972 176.484 174.700 -0.313 0.000 1.037 39 T CA 1.568 63.536 62.100 -0.221 0.000 1.146 39 T CB -0.431 68.275 68.868 -0.269 0.000 0.865 39 T HN 0.213 nan 8.240 nan 0.000 0.435 40 A N 1.913 124.609 122.820 -0.207 0.000 1.883 40 A HA -0.158 4.163 4.320 0.001 0.000 0.217 40 A C 2.379 179.929 177.584 -0.057 0.000 1.186 40 A CA 1.590 53.543 52.037 -0.140 0.000 0.624 40 A CB -0.543 18.415 19.000 -0.071 0.000 0.822 40 A HN 0.428 nan 8.150 nan 0.000 0.444 41 R N -0.827 119.649 120.500 -0.040 0.000 2.096 41 R HA -0.093 4.247 4.340 0.001 0.000 0.235 41 R C 2.489 178.798 176.300 0.015 0.000 1.127 41 R CA 1.529 57.624 56.100 -0.009 0.000 0.968 41 R CB -0.283 30.011 30.300 -0.010 0.000 0.861 41 R HN 0.510 nan 8.270 nan 0.000 0.440 42 R N -0.524 119.987 120.500 0.018 0.000 2.066 42 R HA -0.088 4.252 4.340 0.001 0.000 0.232 42 R C 2.132 178.522 176.300 0.149 0.000 1.131 42 R CA 1.453 57.596 56.100 0.071 0.000 0.955 42 R CB -0.388 29.963 30.300 0.084 0.000 0.851 42 R HN 0.506 nan 8.270 nan 0.000 0.432 43 H N 0.383 119.442 119.070 -0.018 0.000 2.353 43 H HA -0.096 4.461 4.556 0.001 0.000 0.300 43 H C 2.250 177.559 175.328 -0.032 0.000 1.090 43 H CA 1.151 57.184 56.048 -0.025 0.000 1.327 43 H CB 0.004 29.750 29.762 -0.027 0.000 1.383 43 H HN 0.121 nan 8.280 nan 0.000 0.508 44 L N 0.236 121.520 121.223 0.102 0.000 2.093 44 L HA -0.120 4.220 4.340 0.001 0.000 0.208 44 L C 2.882 179.761 176.870 0.015 0.000 1.085 44 L CA 0.677 55.536 54.840 0.031 0.000 0.755 44 L CB -0.348 41.718 42.059 0.011 0.000 0.904 44 L HN 0.281 nan 8.230 nan 0.000 0.435 45 A N -0.107 122.727 122.820 0.023 0.000 2.015 45 A HA -0.172 4.148 4.320 0.001 0.000 0.219 45 A C 2.053 179.639 177.584 0.003 0.000 1.163 45 A CA 1.329 53.372 52.037 0.011 0.000 0.646 45 A CB -0.298 18.711 19.000 0.015 0.000 0.806 45 A HN 0.446 nan 8.150 nan 0.000 0.448 46 E N -1.527 118.677 120.200 0.006 0.000 2.478 46 E HA 0.259 4.609 4.350 0.001 0.000 0.194 46 E C 1.073 177.654 176.600 -0.033 0.000 1.045 46 E CA 0.292 56.682 56.400 -0.016 0.000 0.868 46 E CB -0.041 29.643 29.700 -0.027 0.000 0.885 46 E HN 0.705 nan 8.360 nan 0.000 0.505 47 G N 2.108 110.892 108.800 -0.028 0.000 2.143 47 G HA2 -0.319 3.642 3.960 0.001 0.000 0.248 47 G HA3 -0.319 3.642 3.960 0.001 0.000 0.248 47 G C -0.073 174.791 174.900 -0.060 0.000 0.991 47 G CA 0.019 45.094 45.100 -0.041 0.000 0.689 47 G HN 0.140 nan 8.290 nan 0.000 0.522 48 K N 0.031 120.392 120.400 -0.066 0.000 2.322 48 K HA 0.454 4.774 4.320 0.001 0.000 0.283 48 K C 1.388 177.940 176.600 -0.079 0.000 1.042 48 K CA 0.238 56.468 56.287 -0.094 0.000 0.958 48 K CB 1.734 34.135 32.500 -0.165 0.000 0.984 48 K HN 0.601 nan 8.250 nan 0.000 0.473 49 V N -1.297 118.557 119.914 -0.100 0.000 3.432 49 V HA 0.073 4.194 4.120 0.001 0.000 0.298 49 V C 0.299 176.322 176.094 -0.118 0.000 1.464 49 V CA 0.088 62.312 62.300 -0.126 0.000 1.046 49 V CB 0.155 31.875 31.823 -0.172 0.000 0.887 49 V HN 0.799 nan 8.190 nan 0.000 0.441 50 D N 0.619 120.969 120.400 -0.083 0.000 2.670 50 D HA 0.089 4.729 4.640 0.001 0.000 0.255 50 D C 1.148 177.439 176.300 -0.015 0.000 1.286 50 D CA 0.741 54.711 54.000 -0.050 0.000 0.830 50 D CB 0.260 41.031 40.800 -0.048 0.000 1.065 50 D HN 0.554 nan 8.370 nan 0.000 0.486 51 T N -4.917 109.643 114.554 0.010 0.000 3.054 51 T HA 0.385 4.735 4.350 0.001 0.000 0.255 51 T C 1.674 176.424 174.700 0.084 0.000 1.035 51 T CA 0.389 62.533 62.100 0.073 0.000 0.941 51 T CB 0.278 69.263 68.868 0.194 0.000 1.026 51 T HN 0.285 nan 8.240 nan 0.000 0.533 52 G N 1.699 110.527 108.800 0.046 0.000 2.162 52 G HA2 -0.261 3.700 3.960 0.001 0.000 0.260 52 G HA3 -0.261 3.700 3.960 0.001 0.000 0.260 52 G C 0.238 175.160 174.900 0.036 0.000 0.976 52 G CA 0.230 45.355 45.100 0.042 0.000 0.655 52 G HN 1.476 nan 8.290 nan 0.000 0.533 53 V N -1.391 118.542 119.914 0.032 0.000 3.051 53 V HA 0.776 4.897 4.120 0.001 0.000 0.306 53 V C 0.919 177.009 176.094 -0.006 0.000 1.083 53 V CA -0.308 61.994 62.300 0.004 0.000 1.104 53 V CB 1.180 32.989 31.823 -0.025 0.000 1.027 53 V HN 1.787 nan 8.190 nan 0.000 0.483 54 A N 2.958 125.787 122.820 0.015 0.000 2.363 54 A HA 0.547 4.867 4.320 0.001 0.000 0.270 54 A C 1.052 178.650 177.584 0.024 0.000 1.121 54 A CA -0.029 52.035 52.037 0.045 0.000 0.800 54 A CB 1.052 20.102 19.000 0.085 0.000 1.052 54 A HN 2.115 nan 8.150 nan 0.000 0.493 55 V N 0.626 120.561 119.914 0.035 0.000 3.141 55 V HA 0.191 4.312 4.120 0.001 0.000 0.265 55 V C 0.712 176.841 176.094 0.059 0.000 1.126 55 V CA 1.443 63.762 62.300 0.031 0.000 1.141 55 V CB -1.812 30.044 31.823 0.055 0.000 0.743 55 V HN 1.378 nan 8.190 nan 0.000 0.492 56 S N -1.223 114.529 115.700 0.087 0.000 2.643 56 S HA 0.493 4.963 4.470 0.001 0.000 0.270 56 S C 0.158 174.808 174.600 0.084 0.000 1.166 56 S CA -0.724 57.521 58.200 0.075 0.000 0.815 56 S CB 1.470 64.719 63.200 0.081 0.000 1.139 56 S HN 0.140 nan 8.310 nan 0.000 0.472 57 R N 0.030 120.569 120.500 0.066 0.000 2.280 57 R HA 0.086 4.426 4.340 0.001 0.000 0.207 57 R C 2.132 178.495 176.300 0.105 0.000 1.043 57 R CA 1.068 57.204 56.100 0.061 0.000 1.006 57 R CB -0.759 29.564 30.300 0.038 0.000 0.885 57 R HN 0.818 nan 8.270 nan 0.000 0.467 58 G N 0.095 108.990 108.800 0.159 0.000 2.432 58 G HA2 -0.233 3.727 3.960 0.001 0.000 0.219 58 G HA3 -0.233 3.727 3.960 0.001 0.000 0.219 58 G C 1.288 176.434 174.900 0.409 0.000 1.135 58 G CA 0.947 46.236 45.100 0.315 0.000 0.767 58 G HN 0.207 nan 8.290 nan 0.000 0.550 59 T N 1.711 116.428 114.554 0.271 0.000 2.684 59 T HA -0.075 4.275 4.350 0.001 0.000 0.267 59 T C 2.817 177.471 174.700 -0.077 0.000 1.036 59 T CA 1.640 63.833 62.100 0.156 0.000 1.148 59 T CB -0.388 68.596 68.868 0.193 0.000 0.863 59 T HN 0.378 nan 8.240 nan 0.000 0.436 60 A N 1.315 124.124 122.820 -0.019 0.000 1.933 60 A HA -0.104 4.216 4.320 0.001 0.000 0.218 60 A C 2.275 179.792 177.584 -0.111 0.000 1.175 60 A CA 1.574 53.569 52.037 -0.070 0.000 0.628 60 A CB -0.442 18.543 19.000 -0.026 0.000 0.814 60 A HN 0.423 nan 8.150 nan 0.000 0.444 61 K N -1.087 119.278 120.400 -0.058 0.000 2.026 61 K HA -0.124 4.196 4.320 0.001 0.000 0.208 61 K C 1.924 178.374 176.600 -0.251 0.000 1.048 61 K CA 1.493 57.708 56.287 -0.119 0.000 0.929 61 K CB -0.315 32.238 32.500 0.088 0.000 0.713 61 K HN 0.389 nan 8.250 nan 0.000 0.439 62 L N 1.512 122.539 121.223 -0.328 0.000 2.093 62 L HA -0.123 4.217 4.340 0.001 0.000 0.208 62 L C 2.302 178.877 176.870 -0.492 0.000 1.085 62 L CA 1.517 56.004 54.840 -0.587 0.000 0.755 62 L CB -0.453 40.943 42.059 -1.106 0.000 0.904 62 L HN 0.063 nan 8.230 nan 0.000 0.435 63 R N -1.578 118.491 120.500 -0.719 0.000 2.091 63 R HA -0.277 4.064 4.340 0.001 0.000 0.238 63 R C 2.258 178.466 176.300 -0.153 0.000 1.136 63 R CA 2.105 57.846 56.100 -0.597 0.000 0.959 63 R CB -0.770 29.246 30.300 -0.474 0.000 0.856 63 R HN 0.567 nan 8.270 nan 0.000 0.437 64 W N 0.459 121.570 121.300 -0.315 0.000 2.338 64 W HA -0.178 4.483 4.660 0.001 0.000 0.304 64 W C 1.569 177.991 176.519 -0.161 0.000 1.212 64 W CA 1.771 58.952 57.345 -0.273 0.000 1.264 64 W CB -0.503 28.706 29.460 -0.417 0.000 1.142 64 W HN 0.050 nan 8.180 nan 0.000 0.512 65 F N -1.571 118.430 119.950 0.084 0.000 2.113 65 F HA -0.234 4.293 4.527 0.001 0.000 0.297 65 F C 2.856 178.620 175.800 -0.060 0.000 1.103 65 F CA 1.876 59.896 58.000 0.034 0.000 1.248 65 F CB -1.146 37.870 39.000 0.028 0.000 0.999 65 F HN 0.000 nan 8.300 nan 0.000 0.475 66 H N 1.107 120.201 119.070 0.040 0.000 2.321 66 H HA -0.174 4.382 4.556 0.000 0.000 0.300 66 H C 2.039 177.329 175.328 -0.063 0.000 1.087 66 H CA 1.793 57.848 56.048 0.011 0.000 1.319 66 H CB -0.089 29.758 29.762 0.143 0.000 1.379 66 H HN 0.462 nan 8.280 nan 0.000 0.501 67 E N 1.062 121.153 120.200 -0.183 0.000 2.338 67 E HA -0.156 4.194 4.350 0.001 0.000 0.197 67 E C 1.501 177.895 176.600 -0.343 0.000 1.007 67 E CA 0.835 57.064 56.400 -0.284 0.000 0.849 67 E CB -0.140 29.451 29.700 -0.182 0.000 0.774 67 E HN 0.585 nan 8.360 nan 0.000 0.506 68 R N -0.263 119.987 120.500 -0.417 0.000 2.613 68 R HA 0.320 4.660 4.340 0.001 0.000 0.361 68 R C 0.886 176.858 176.300 -0.548 0.000 1.072 68 R CA 0.193 55.990 56.100 -0.505 0.000 1.089 68 R CB 0.319 30.209 30.300 -0.683 0.000 1.343 68 R HN 0.141 nan 8.270 nan 0.000 0.571 69 G N 1.245 109.816 108.800 -0.382 0.000 2.155 69 G HA2 -0.357 3.604 3.960 0.001 0.000 0.257 69 G HA3 -0.357 3.604 3.960 0.001 0.000 0.257 69 G C 0.285 175.032 174.900 -0.254 0.000 0.983 69 G CA 0.580 45.500 45.100 -0.301 0.000 0.676 69 G HN 0.545 nan 8.290 nan 0.000 0.528 70 Y N -1.182 119.059 120.300 -0.098 0.000 2.439 70 Y HA 0.334 4.884 4.550 0.000 0.000 0.292 70 Y C 1.605 177.416 175.900 -0.149 0.000 1.130 70 Y CA 1.185 59.237 58.100 -0.081 0.000 1.254 70 Y CB 0.606 39.090 38.460 0.040 0.000 1.000 70 Y HN 0.351 nan 8.280 nan 0.000 0.554 71 V N 0.673 120.607 119.914 0.033 0.000 2.817 71 V HA 0.287 4.407 4.120 0.001 0.000 0.303 71 V C -1.338 174.778 176.094 0.037 0.000 1.151 71 V CA -1.145 61.124 62.300 -0.052 0.000 0.929 71 V CB 1.826 33.586 31.823 -0.105 0.000 1.030 71 V HN -0.064 nan 8.190 nan 0.000 0.427 72 K N 6.133 126.528 120.400 -0.009 0.000 2.172 72 K HA 0.628 4.948 4.320 0.001 0.000 0.276 72 K C -1.036 175.586 176.600 0.035 0.000 1.013 72 K CA -0.449 55.871 56.287 0.055 0.000 0.913 72 K CB 1.552 34.047 32.500 -0.007 0.000 1.055 72 K HN 0.579 nan 8.250 nan 0.000 0.461 73 L N 3.795 125.049 121.223 0.052 0.000 2.277 73 L HA 0.348 4.689 4.340 0.001 0.000 0.284 73 L C -0.431 176.419 176.870 -0.034 0.000 1.028 73 L CA -0.264 54.539 54.840 -0.062 0.000 0.835 73 L CB 0.814 42.722 42.059 -0.252 0.000 1.215 73 L HN 0.620 nan 8.230 nan 0.000 0.425 74 E N 1.554 121.739 120.200 -0.025 0.000 2.383 74 E HA 0.622 4.972 4.350 0.001 0.000 0.275 74 E C 0.275 176.866 176.600 -0.015 0.000 0.918 74 E CA -0.476 55.913 56.400 -0.018 0.000 0.764 74 E CB 2.365 32.061 29.700 -0.007 0.000 1.252 74 E HN 0.579 nan 8.360 nan 0.000 0.449 75 G N 2.030 110.820 108.800 -0.018 0.000 2.634 75 G HA2 -0.375 3.586 3.960 0.001 0.000 0.309 75 G HA3 -0.375 3.586 3.960 0.001 0.000 0.309 75 G C -0.344 174.548 174.900 -0.013 0.000 1.265 75 G CA 0.110 45.202 45.100 -0.013 0.000 0.998 75 G HN 0.531 nan 8.290 nan 0.000 0.551 76 R N -0.149 120.354 120.500 0.004 0.000 2.288 76 R HA 0.463 4.803 4.340 0.001 0.000 0.330 76 R C -0.253 176.065 176.300 0.030 0.000 1.069 76 R CA -0.362 55.747 56.100 0.015 0.000 0.941 76 R CB 1.110 31.431 30.300 0.035 0.000 0.998 76 R HN 0.345 nan 8.270 nan 0.000 0.452 77 V N 5.822 125.745 119.914 0.015 0.000 2.483 77 V HA 0.428 4.549 4.120 0.001 0.000 0.295 77 V C 0.259 176.384 176.094 0.053 0.000 1.035 77 V CA -0.611 61.706 62.300 0.028 0.000 0.896 77 V CB 1.736 33.557 31.823 -0.003 0.000 0.986 77 V HN 0.640 nan 8.190 nan 0.000 0.447 78 I N 3.410 124.034 120.570 0.089 0.000 2.465 78 I HA 0.428 4.599 4.170 0.001 0.000 0.291 78 I C -1.174 174.995 176.117 0.087 0.000 1.014 78 I CA -0.406 60.968 61.300 0.122 0.000 1.093 78 I CB 2.180 40.286 38.000 0.175 0.000 1.267 78 I HN 0.552 nan 8.210 nan 0.000 0.431 79 D N 7.610 128.074 120.400 0.106 0.000 2.462 79 D HA 0.387 5.028 4.640 0.001 0.000 0.245 79 D C -0.910 175.436 176.300 0.078 0.000 1.122 79 D CA -0.270 53.800 54.000 0.116 0.000 0.864 79 D CB 0.999 41.893 40.800 0.157 0.000 1.098 79 D HN 0.296 nan 8.370 nan 0.000 0.541 80 L N 3.192 124.386 121.223 -0.049 0.000 2.281 80 L HA 0.522 4.863 4.340 0.001 0.000 0.285 80 L C 1.344 178.142 176.870 -0.120 0.000 1.074 80 L CA -0.555 54.200 54.840 -0.143 0.000 0.817 80 L CB 1.321 43.149 42.059 -0.384 0.000 1.168 80 L HN 0.745 nan 8.230 nan 0.000 0.434 81 G N 2.087 110.838 108.800 -0.083 0.000 2.341 81 G HA2 -0.260 3.701 3.960 0.001 0.000 0.278 81 G HA3 -0.260 3.701 3.960 0.001 0.000 0.278 81 G C 0.774 175.611 174.900 -0.105 0.000 1.111 81 G CA 0.076 45.110 45.100 -0.109 0.000 0.982 81 G HN 0.984 nan 8.290 nan 0.000 0.502 82 C N -0.934 118.351 119.300 -0.025 0.000 2.432 82 C HA 0.471 4.931 4.460 0.001 0.000 0.282 82 C C 2.720 177.696 174.990 -0.023 0.000 1.388 82 C CA 0.786 59.806 59.018 0.003 0.000 1.777 82 C CB -1.240 26.582 27.740 0.137 0.000 1.882 82 C HN 2.493 nan 8.230 nan 0.000 0.520 83 G N 1.462 110.240 108.800 -0.037 0.000 2.611 83 G HA2 -0.368 3.593 3.960 0.001 0.000 0.301 83 G HA3 -0.368 3.593 3.960 0.001 0.000 0.301 83 G C 0.938 175.805 174.900 -0.055 0.000 1.233 83 G CA 0.803 45.879 45.100 -0.039 0.000 0.993 83 G HN 0.569 nan 8.290 nan 0.000 0.553 84 R N 1.489 121.971 120.500 -0.031 0.000 2.193 84 R HA 0.242 4.582 4.340 0.001 0.000 0.229 84 R C 2.119 178.424 176.300 0.008 0.000 1.110 84 R CA 1.568 57.649 56.100 -0.031 0.000 0.988 84 R CB -0.319 29.993 30.300 0.020 0.000 0.871 84 R HN 2.049 nan 8.270 nan 0.000 0.458 85 G N -1.253 107.610 108.800 0.104 0.000 2.143 85 G HA2 -0.188 3.773 3.960 0.001 0.000 0.175 85 G HA3 -0.188 3.773 3.960 0.001 0.000 0.175 85 G C 0.774 175.936 174.900 0.438 0.000 1.004 85 G CA -0.070 45.206 45.100 0.293 0.000 0.671 85 G HN 0.440 nan 8.290 nan 0.000 0.512 86 G N -0.115 108.899 108.800 0.356 0.000 2.469 86 G HA2 -0.161 3.799 3.960 0.001 0.000 0.220 86 G HA3 -0.161 3.799 3.960 0.001 0.000 0.220 86 G C 1.426 176.668 174.900 0.570 0.000 1.136 86 G CA 1.762 47.120 45.100 0.430 0.000 0.759 86 G HN 0.455 nan 8.290 nan 0.000 0.562 87 W N 0.004 121.425 121.300 0.202 0.000 2.476 87 W HA 0.151 4.811 4.660 0.001 0.000 0.281 87 W C 2.684 179.300 176.519 0.162 0.000 1.230 87 W CA -0.372 57.084 57.345 0.184 0.000 1.287 87 W CB -1.204 28.338 29.460 0.137 0.000 1.108 87 W HN 0.180 nan 8.180 nan 0.000 0.567 88 C N -1.204 118.297 119.300 0.334 0.000 2.432 88 C HA -0.206 4.254 4.460 0.001 0.000 0.277 88 C C 2.476 177.470 174.990 0.006 0.000 1.249 88 C CA 0.814 59.872 59.018 0.067 0.000 1.725 88 C CB -1.491 26.197 27.740 -0.088 0.000 2.028 88 C HN 0.297 nan 8.230 nan 0.000 0.477 89 Y N -1.225 119.228 120.300 0.254 0.000 2.242 89 Y HA -0.214 4.336 4.550 0.001 0.000 0.291 89 Y C 2.505 178.499 175.900 0.156 0.000 1.137 89 Y CA 2.013 60.237 58.100 0.206 0.000 1.181 89 Y CB -0.589 38.016 38.460 0.242 0.000 0.989 89 Y HN 0.364 nan 8.280 nan 0.000 0.527 90 Y N 0.296 120.736 120.300 0.235 0.000 2.145 90 Y HA -0.274 4.276 4.550 0.000 0.000 0.286 90 Y C 2.419 178.322 175.900 0.006 0.000 1.145 90 Y CA 1.164 59.328 58.100 0.106 0.000 1.148 90 Y CB -0.727 37.765 38.460 0.054 0.000 0.981 90 Y HN 0.052 nan 8.280 nan 0.000 0.507 91 A N 0.486 123.293 122.820 -0.022 0.000 1.902 91 A HA -0.128 4.192 4.320 0.001 0.000 0.217 91 A C 2.411 179.893 177.584 -0.169 0.000 1.181 91 A CA 1.938 53.882 52.037 -0.155 0.000 0.623 91 A CB -1.551 17.421 19.000 -0.047 0.000 0.818 91 A HN 0.600 nan 8.150 nan 0.000 0.443 92 A N -0.422 122.341 122.820 -0.095 0.000 2.024 92 A HA 0.171 4.492 4.320 0.001 0.000 0.220 92 A C 2.232 179.768 177.584 -0.080 0.000 1.164 92 A CA 1.857 53.843 52.037 -0.085 0.000 0.643 92 A CB -0.691 18.278 19.000 -0.051 0.000 0.806 92 A HN 1.104 nan 8.150 nan 0.000 0.451 93 A N -1.307 121.451 122.820 -0.104 0.000 2.208 93 A HA 0.168 4.488 4.320 0.001 0.000 0.209 93 A C 0.721 178.213 177.584 -0.153 0.000 1.161 93 A CA 0.071 52.047 52.037 -0.102 0.000 0.782 93 A CB -0.005 18.942 19.000 -0.088 0.000 0.816 93 A HN 0.438 nan 8.150 nan 0.000 0.477 94 Q N 0.468 120.144 119.800 -0.208 0.000 2.274 94 Q HA 0.165 4.505 4.340 0.001 0.000 0.256 94 Q C 0.812 176.754 176.000 -0.096 0.000 0.927 94 Q CA -0.009 55.694 55.803 -0.166 0.000 0.939 94 Q CB 1.317 29.916 28.738 -0.232 0.000 1.201 94 Q HN 0.710 nan 8.270 nan 0.000 0.426 95 K N 1.299 121.662 120.400 -0.060 0.000 2.160 95 K HA -0.207 4.113 4.320 0.001 0.000 0.206 95 K C 0.476 177.051 176.600 -0.043 0.000 1.047 95 K CA 1.652 57.911 56.287 -0.046 0.000 0.930 95 K CB 0.143 32.624 32.500 -0.032 0.000 0.720 95 K HN 0.279 nan 8.250 nan 0.000 0.450 96 E N 1.028 121.207 120.200 -0.035 0.000 2.418 96 E HA 0.021 4.372 4.350 0.001 0.000 0.197 96 E C -0.062 176.515 176.600 -0.039 0.000 1.026 96 E CA 0.296 56.680 56.400 -0.028 0.000 0.862 96 E CB 0.214 29.909 29.700 -0.008 0.000 0.799 96 E HN 0.069 nan 8.360 nan 0.000 0.518 97 V N 1.479 121.357 119.914 -0.060 0.000 2.498 97 V HA 0.058 4.178 4.120 0.001 0.000 0.279 97 V C 1.145 177.200 176.094 -0.065 0.000 1.048 97 V CA 0.446 62.706 62.300 -0.066 0.000 0.967 97 V CB 1.657 33.424 31.823 -0.094 0.000 0.988 97 V HN 0.262 nan 8.190 nan 0.000 0.473 98 S N 2.403 118.070 115.700 -0.056 0.000 2.502 98 S HA 0.444 4.914 4.470 0.001 0.000 0.215 98 S C 0.631 175.189 174.600 -0.070 0.000 1.009 98 S CA 0.302 58.467 58.200 -0.057 0.000 0.908 98 S CB 0.687 63.862 63.200 -0.041 0.000 0.801 98 S HN 1.185 nan 8.310 nan 0.000 0.505 99 G N 0.113 108.870 108.800 -0.072 0.000 2.616 99 G HA2 0.521 4.481 3.960 0.001 0.000 0.294 99 G HA3 0.521 4.481 3.960 0.001 0.000 0.294 99 G C -2.023 172.822 174.900 -0.093 0.000 1.489 99 G CA -0.539 44.508 45.100 -0.088 0.000 0.836 99 G HN 0.346 nan 8.290 nan 0.000 0.527 100 V N 0.900 120.730 119.914 -0.140 0.000 2.623 100 V HA 0.563 4.683 4.120 0.001 0.000 0.304 100 V C -0.484 175.475 176.094 -0.224 0.000 1.054 100 V CA -0.946 61.257 62.300 -0.161 0.000 0.882 100 V CB 1.954 33.650 31.823 -0.211 0.000 1.002 100 V HN 0.703 nan 8.190 nan 0.000 0.424 101 K N 3.029 123.329 120.400 -0.167 0.000 2.394 101 K HA 0.685 5.006 4.320 0.001 0.000 0.260 101 K C 0.064 176.468 176.600 -0.328 0.000 0.967 101 K CA -0.378 55.744 56.287 -0.273 0.000 0.855 101 K CB 2.285 34.732 32.500 -0.088 0.000 1.101 101 K HN 0.885 nan 8.250 nan 0.000 0.433 102 G N 2.649 111.156 108.800 -0.487 0.000 2.379 102 G HA2 0.660 4.621 3.960 0.001 0.000 0.327 102 G HA3 0.660 4.621 3.960 0.001 0.000 0.327 102 G C -1.133 173.512 174.900 -0.425 0.000 1.145 102 G CA -0.424 44.526 45.100 -0.250 0.000 0.905 102 G HN 0.362 nan 8.290 nan 0.000 0.466 103 F N 0.278 120.248 119.950 0.034 0.000 2.540 103 F HA 0.751 5.279 4.527 0.000 0.000 0.317 103 F C 0.424 176.211 175.800 -0.021 0.000 1.104 103 F CA -0.684 57.325 58.000 0.015 0.000 0.913 103 F CB 3.156 42.141 39.000 -0.025 0.000 1.170 103 F HN 0.524 nan 8.300 nan 0.000 0.450 104 T N 2.246 116.890 114.554 0.150 0.000 2.802 104 T HA 0.400 4.750 4.350 0.001 0.000 0.311 104 T C 0.561 175.272 174.700 0.019 0.000 1.405 104 T CA -0.535 61.589 62.100 0.040 0.000 1.016 104 T CB 1.180 70.054 68.868 0.009 0.000 1.352 104 T HN 0.563 nan 8.240 nan 0.000 0.498 105 L N 2.039 123.229 121.223 -0.055 0.000 2.005 105 L HA 0.184 4.525 4.340 0.001 0.000 0.207 105 L C 2.015 178.902 176.870 0.028 0.000 1.072 105 L CA 1.182 55.989 54.840 -0.055 0.000 0.744 105 L CB -0.664 41.242 42.059 -0.255 0.000 0.895 105 L HN 1.070 nan 8.230 nan 0.000 0.433 106 G N 1.581 110.413 108.800 0.052 0.000 2.393 106 G HA2 -0.300 3.661 3.960 0.001 0.000 0.299 106 G HA3 -0.300 3.661 3.960 0.001 0.000 0.299 106 G C 0.097 175.049 174.900 0.086 0.000 0.990 106 G CA 0.919 46.060 45.100 0.069 0.000 1.118 106 G HN 0.655 nan 8.290 nan 0.000 0.513 107 R N -1.635 118.954 120.500 0.149 0.000 2.728 107 R HA 0.515 4.856 4.340 0.001 0.000 0.274 107 R C -0.368 176.003 176.300 0.120 0.000 1.032 107 R CA -0.475 55.691 56.100 0.111 0.000 0.866 107 R CB 0.424 30.781 30.300 0.094 0.000 1.263 107 R HN 0.011 nan 8.270 nan 0.000 0.475 108 D N 0.432 120.857 120.400 0.042 0.000 2.689 108 D HA -0.215 4.425 4.640 0.001 0.000 0.237 108 D C 0.899 177.117 176.300 -0.137 0.000 1.148 108 D CA 2.212 56.203 54.000 -0.016 0.000 0.656 108 D CB -1.136 39.678 40.800 0.023 0.000 1.050 108 D HN 1.103 nan 8.370 nan 0.000 0.426 109 G N -0.628 108.105 108.800 -0.112 0.000 2.279 109 G HA2 -0.294 3.667 3.960 0.001 0.000 0.223 109 G HA3 -0.294 3.667 3.960 0.001 0.000 0.223 109 G C 0.228 175.028 174.900 -0.166 0.000 1.015 109 G CA 0.089 45.090 45.100 -0.166 0.000 0.621 109 G HN 0.572 nan 8.290 nan 0.000 0.506 110 H N 2.442 121.512 119.070 0.000 0.000 2.886 110 H HA 0.368 4.924 4.556 0.001 0.000 0.329 110 H C 0.579 175.900 175.328 -0.012 0.000 1.044 110 H CA 0.414 56.460 56.048 -0.004 0.000 1.456 110 H CB 0.610 30.372 29.762 0.001 0.000 1.464 110 H HN 0.504 nan 8.280 nan 0.000 0.573 111 E N 2.571 122.832 120.200 0.101 0.000 2.452 111 E HA 0.027 4.378 4.350 0.001 0.000 0.261 111 E C 0.096 176.706 176.600 0.016 0.000 0.987 111 E CA 0.367 56.789 56.400 0.036 0.000 0.926 111 E CB 0.570 30.281 29.700 0.018 0.000 0.934 111 E HN 0.402 nan 8.360 nan 0.000 0.452 112 K N 3.529 123.920 120.400 -0.016 0.000 2.095 112 K HA 0.373 4.694 4.320 0.001 0.000 0.252 112 K C -2.378 174.147 176.600 -0.125 0.000 0.977 112 K CA -2.158 54.099 56.287 -0.051 0.000 0.900 112 K CB 0.765 33.241 32.500 -0.040 0.000 1.060 112 K HN 0.276 nan 8.250 nan 0.000 0.449 113 P HA -0.033 nan 4.420 nan 0.000 0.265 113 P C -0.795 176.286 177.300 -0.365 0.000 1.193 113 P CA 0.367 63.162 63.100 -0.509 0.000 0.765 113 P CB 0.477 31.613 31.700 -0.940 0.000 0.823 114 M N 3.642 123.087 119.600 -0.258 0.000 2.318 114 M HA 0.253 4.734 4.480 0.001 0.000 0.347 114 M C -0.330 175.977 176.300 0.011 0.000 1.175 114 M CA -0.309 54.939 55.300 -0.087 0.000 1.075 114 M CB 0.801 33.389 32.600 -0.020 0.000 1.614 114 M HN 0.202 nan 8.290 nan 0.000 0.456 115 N N 4.358 123.069 118.700 0.019 0.000 2.469 115 N HA 0.458 5.198 4.740 0.001 0.000 0.253 115 N C -1.137 174.362 175.510 -0.019 0.000 0.970 115 N CA -0.236 52.873 53.050 0.100 0.000 0.940 115 N CB 1.368 39.885 38.487 0.049 0.000 1.128 115 N HN 0.509 nan 8.380 nan 0.000 0.503 116 V N 0.109 119.989 119.914 -0.056 0.000 3.141 116 V HA 0.525 4.646 4.120 0.001 0.000 0.312 116 V C -0.199 175.750 176.094 -0.242 0.000 1.157 116 V CA -0.944 61.214 62.300 -0.236 0.000 1.041 116 V CB 2.425 34.021 31.823 -0.378 0.000 1.071 116 V HN 0.397 nan 8.190 nan 0.000 0.441 117 Q N 1.494 121.115 119.800 -0.299 0.000 2.490 117 Q HA 0.363 4.704 4.340 0.001 0.000 0.397 117 Q C 0.125 176.149 176.000 0.039 0.000 0.937 117 Q CA -0.252 55.319 55.803 -0.385 0.000 1.108 117 Q CB 1.063 29.344 28.738 -0.762 0.000 1.336 117 Q HN 0.976 nan 8.270 nan 0.000 0.410 118 S N -0.399 115.367 115.700 0.110 0.000 2.624 118 S HA 0.275 4.745 4.470 0.001 0.000 0.263 118 S C 0.244 175.037 174.600 0.322 0.000 1.287 118 S CA -0.884 57.412 58.200 0.161 0.000 0.990 118 S CB 0.972 64.224 63.200 0.085 0.000 0.950 118 S HN 0.431 nan 8.310 nan 0.000 0.561 119 L N 2.037 123.387 121.223 0.213 0.000 2.706 119 L HA 0.328 4.669 4.340 0.001 0.000 0.282 119 L C 1.342 178.298 176.870 0.144 0.000 1.219 119 L CA 2.098 57.037 54.840 0.166 0.000 0.935 119 L CB -0.944 41.163 42.059 0.079 0.000 1.204 119 L HN 1.233 nan 8.230 nan 0.000 0.491 120 G N 4.271 113.104 108.800 0.054 0.000 2.143 120 G HA2 -0.311 3.650 3.960 0.001 0.000 0.249 120 G HA3 -0.311 3.650 3.960 0.001 0.000 0.249 120 G C 0.755 175.612 174.900 -0.071 0.000 0.981 120 G CA 0.610 45.668 45.100 -0.070 0.000 0.665 120 G HN 1.080 nan 8.290 nan 0.000 0.528 121 W N 1.897 123.260 121.300 0.104 0.000 2.331 121 W HA -0.195 4.466 4.660 0.001 0.000 0.291 121 W C 1.492 178.031 176.519 0.034 0.000 1.214 121 W CA 1.343 58.778 57.345 0.149 0.000 1.228 121 W CB -1.128 28.494 29.460 0.270 0.000 1.135 121 W HN 0.528 nan 8.180 nan 0.000 0.537 122 N N 2.855 120.906 118.700 -1.081 0.000 2.550 122 N HA -0.165 4.575 4.740 0.001 0.000 0.186 122 N C 1.476 176.713 175.510 -0.455 0.000 1.110 122 N CA 1.528 53.961 53.050 -1.029 0.000 0.912 122 N CB -1.059 36.670 38.487 -1.263 0.000 0.968 122 N HN 0.614 nan 8.380 nan 0.000 0.448 123 I N -2.971 117.401 120.570 -0.329 0.000 3.928 123 I HA 0.380 4.551 4.170 0.001 0.000 0.335 123 I C -0.115 175.863 176.117 -0.231 0.000 1.325 123 I CA -0.440 60.719 61.300 -0.234 0.000 1.107 123 I CB 0.038 37.925 38.000 -0.189 0.000 1.014 123 I HN -0.181 nan 8.210 nan 0.000 0.400 124 I N 1.603 122.010 120.570 -0.272 0.000 2.385 124 I HA 0.314 4.484 4.170 0.001 0.000 0.294 124 I C -0.311 175.558 176.117 -0.414 0.000 0.988 124 I CA -0.285 60.758 61.300 -0.427 0.000 1.265 124 I CB 1.794 39.383 38.000 -0.685 0.000 1.388 124 I HN 0.020 nan 8.210 nan 0.000 0.480 125 T N 6.208 120.489 114.554 -0.455 0.000 2.864 125 T HA 0.469 4.819 4.350 0.001 0.000 0.310 125 T C -0.476 173.977 174.700 -0.412 0.000 1.040 125 T CA -0.344 61.565 62.100 -0.318 0.000 0.977 125 T CB 0.242 68.984 68.868 -0.209 0.000 0.976 125 T HN 0.134 nan 8.240 nan 0.000 0.459 126 F N 2.569 122.425 119.950 -0.157 0.000 2.385 126 F HA 0.615 5.142 4.527 0.001 0.000 0.336 126 F C 0.672 176.365 175.800 -0.178 0.000 1.100 126 F CA -0.868 57.022 58.000 -0.184 0.000 1.116 126 F CB 1.229 40.172 39.000 -0.094 0.000 1.166 126 F HN 0.196 nan 8.300 nan 0.000 0.511 127 K N 3.742 124.134 120.400 -0.013 0.000 2.613 127 K HA 0.208 4.528 4.320 0.001 0.000 0.248 127 K C -1.143 175.504 176.600 0.078 0.000 0.959 127 K CA -0.653 55.635 56.287 0.001 0.000 0.855 127 K CB 0.600 33.058 32.500 -0.070 0.000 1.143 127 K HN 0.591 nan 8.250 nan 0.000 0.437 128 D N 2.780 123.227 120.400 0.078 0.000 2.539 128 D HA 0.245 4.886 4.640 0.001 0.000 0.276 128 D C -0.673 175.676 176.300 0.083 0.000 1.206 128 D CA -0.356 53.685 54.000 0.068 0.000 1.081 128 D CB 0.445 41.266 40.800 0.035 0.000 1.142 128 D HN 0.569 nan 8.370 nan 0.000 0.595 129 K N -1.421 119.018 120.400 0.065 0.000 3.035 129 K HA -0.120 4.201 4.320 0.001 0.000 0.262 129 K C -0.753 175.893 176.600 0.076 0.000 1.024 129 K CA 0.762 57.088 56.287 0.065 0.000 0.748 129 K CB -1.996 30.541 32.500 0.062 0.000 1.247 129 K HN 0.488 nan 8.250 nan 0.000 0.482 130 T N 0.626 115.230 114.554 0.083 0.000 2.840 130 T HA 0.124 4.474 4.350 0.001 0.000 0.287 130 T C -0.938 173.785 174.700 0.038 0.000 0.991 130 T CA -0.788 61.370 62.100 0.096 0.000 0.964 130 T CB 1.613 70.605 68.868 0.207 0.000 0.954 130 T HN 0.115 nan 8.240 nan 0.000 0.438 131 D N 3.147 123.560 120.400 0.022 0.000 2.380 131 D HA 0.129 4.769 4.640 0.001 0.000 0.230 131 D C 1.353 177.631 176.300 -0.036 0.000 1.154 131 D CA -0.921 53.075 54.000 -0.006 0.000 0.859 131 D CB 0.740 41.564 40.800 0.040 0.000 1.045 131 D HN 0.492 nan 8.370 nan 0.000 0.495 132 I N 2.007 122.492 120.570 -0.141 0.000 2.916 132 I HA -0.127 4.043 4.170 0.001 0.000 0.267 132 I C 1.427 177.464 176.117 -0.133 0.000 1.263 132 I CA 1.020 62.206 61.300 -0.190 0.000 1.471 132 I CB -0.517 37.290 38.000 -0.322 0.000 1.089 132 I HN 0.345 nan 8.210 nan 0.000 0.468 133 H N 1.627 120.708 119.070 0.018 0.000 2.495 133 H HA 0.190 4.746 4.556 0.000 0.000 0.287 133 H C 1.405 176.764 175.328 0.052 0.000 1.033 133 H CA 0.994 57.067 56.048 0.041 0.000 1.307 133 H CB 0.065 29.835 29.762 0.013 0.000 1.401 133 H HN 0.488 nan 8.280 nan 0.000 0.555 134 R N 0.209 120.788 120.500 0.132 0.000 2.472 134 R HA 0.114 4.454 4.340 0.001 0.000 0.279 134 R C -0.132 176.197 176.300 0.049 0.000 0.953 134 R CA -0.356 55.792 56.100 0.081 0.000 1.088 134 R CB 0.574 30.912 30.300 0.063 0.000 1.197 134 R HN -0.055 nan 8.270 nan 0.000 0.536 135 L N 2.187 123.449 121.223 0.064 0.000 2.319 135 L HA 0.155 4.496 4.340 0.001 0.000 0.280 135 L C 0.031 176.903 176.870 0.004 0.000 1.099 135 L CA -0.329 54.532 54.840 0.035 0.000 0.828 135 L CB 0.854 42.916 42.059 0.005 0.000 1.150 135 L HN -0.111 nan 8.230 nan 0.000 0.442 136 E N 6.930 127.070 120.200 -0.100 0.000 2.417 136 E HA 0.179 4.530 4.350 0.001 0.000 0.261 136 E C -2.305 173.980 176.600 -0.525 0.000 1.000 136 E CA -1.469 54.791 56.400 -0.232 0.000 0.919 136 E CB 0.366 29.970 29.700 -0.161 0.000 0.955 136 E HN 0.427 nan 8.360 nan 0.000 0.455 137 P HA -0.036 nan 4.420 nan 0.000 0.265 137 P C -1.117 175.622 177.300 -0.935 0.000 1.187 137 P CA 0.050 62.078 63.100 -1.787 0.000 0.766 137 P CB 0.653 31.516 31.700 -1.395 0.000 0.820 138 V N 3.606 123.046 119.914 -0.790 0.000 2.680 138 V HA 0.292 4.412 4.120 0.001 0.000 0.309 138 V C 0.299 176.387 176.094 -0.010 0.000 1.052 138 V CA -0.959 61.243 62.300 -0.163 0.000 0.908 138 V CB 2.080 33.969 31.823 0.110 0.000 1.001 138 V HN 0.379 nan 8.190 nan 0.000 0.431 139 K N 2.659 123.060 120.400 0.003 0.000 2.412 139 K HA 0.405 4.726 4.320 0.001 0.000 0.281 139 K C -0.296 176.360 176.600 0.094 0.000 1.027 139 K CA 0.217 56.528 56.287 0.039 0.000 0.989 139 K CB 0.591 33.102 32.500 0.017 0.000 0.935 139 K HN 1.048 nan 8.250 nan 0.000 0.475 140 C N 0.606 119.973 119.300 0.111 0.000 3.336 140 C HA 0.508 4.968 4.460 0.001 0.000 0.339 140 C C 0.535 175.578 174.990 0.089 0.000 1.468 140 C CA -0.770 58.315 59.018 0.112 0.000 1.287 140 C CB 1.091 28.927 27.740 0.160 0.000 1.682 140 C HN 0.781 nan 8.230 nan 0.000 0.451 141 D N -0.032 120.411 120.400 0.072 0.000 2.431 141 D HA 0.164 4.804 4.640 0.001 0.000 0.227 141 D C 0.049 176.386 176.300 0.062 0.000 1.030 141 D CA 1.096 55.130 54.000 0.058 0.000 0.897 141 D CB 0.674 41.494 40.800 0.034 0.000 1.058 141 D HN 0.723 nan 8.370 nan 0.000 0.500 142 T N 1.549 116.141 114.554 0.063 0.000 2.847 142 T HA 0.409 4.760 4.350 0.001 0.000 0.291 142 T C -0.833 173.920 174.700 0.088 0.000 0.998 142 T CA -0.520 61.617 62.100 0.060 0.000 0.967 142 T CB 2.084 70.966 68.868 0.023 0.000 0.954 142 T HN -0.134 nan 8.240 nan 0.000 0.441 143 L N 5.334 126.628 121.223 0.118 0.000 2.287 143 L HA 0.677 5.018 4.340 0.001 0.000 0.287 143 L C -1.361 175.588 176.870 0.131 0.000 1.022 143 L CA -0.480 54.425 54.840 0.108 0.000 0.814 143 L CB 0.528 42.648 42.059 0.102 0.000 1.217 143 L HN 0.583 nan 8.230 nan 0.000 0.420 144 L N 4.989 126.293 121.223 0.135 0.000 2.346 144 L HA 0.697 5.037 4.340 0.001 0.000 0.274 144 L C -0.915 176.084 176.870 0.215 0.000 1.007 144 L CA -0.712 54.298 54.840 0.283 0.000 0.818 144 L CB 2.009 44.328 42.059 0.432 0.000 1.284 144 L HN 0.694 nan 8.230 nan 0.000 0.424 145 C N 1.526 121.003 119.300 0.294 0.000 2.716 145 C HA 0.408 4.869 4.460 0.001 0.000 0.366 145 C C -0.978 174.049 174.990 0.061 0.000 1.073 145 C CA -0.466 58.590 59.018 0.063 0.000 1.260 145 C CB 1.239 28.957 27.740 -0.038 0.000 1.755 145 C HN 0.901 nan 8.230 nan 0.000 0.475 146 D N 4.855 125.139 120.400 -0.192 0.000 2.886 146 D HA 0.460 5.101 4.640 0.001 0.000 0.355 146 D C -0.363 175.829 176.300 -0.180 0.000 1.274 146 D CA 0.086 53.921 54.000 -0.274 0.000 0.836 146 D CB -0.021 40.228 40.800 -0.918 0.000 1.109 146 D HN 0.619 nan 8.370 nan 0.000 0.488 147 I N 0.088 120.590 120.570 -0.112 0.000 2.493 147 I HA 0.730 4.900 4.170 0.001 0.000 0.298 147 I C 0.380 176.471 176.117 -0.043 0.000 0.998 147 I CA -0.726 60.526 61.300 -0.082 0.000 1.137 147 I CB 2.332 40.276 38.000 -0.094 0.000 1.310 147 I HN 0.236 nan 8.210 nan 0.000 0.445 148 G N 4.588 113.381 108.800 -0.013 0.000 1.873 148 G HA2 0.038 3.998 3.960 0.001 0.000 0.199 148 G HA3 0.038 3.998 3.960 0.001 0.000 0.199 148 G C -1.315 173.607 174.900 0.036 0.000 1.821 148 G CA -0.781 44.324 45.100 0.008 0.000 0.955 148 G HN 0.662 nan 8.290 nan 0.000 0.616 149 E N 2.265 122.496 120.200 0.051 0.000 2.167 149 E HA 0.541 4.891 4.350 0.001 0.000 0.284 149 E C 0.595 177.243 176.600 0.080 0.000 1.016 149 E CA -0.489 55.952 56.400 0.068 0.000 0.817 149 E CB 0.669 30.412 29.700 0.072 0.000 1.080 149 E HN 0.309 nan 8.360 nan 0.000 0.397 150 S N 2.524 118.284 115.700 0.100 0.000 2.568 150 S HA 0.158 4.629 4.470 0.001 0.000 0.282 150 S C -0.262 174.398 174.600 0.100 0.000 1.338 150 S CA -0.247 58.030 58.200 0.128 0.000 1.045 150 S CB 1.185 64.482 63.200 0.162 0.000 0.873 150 S HN 0.509 nan 8.310 nan 0.000 0.516 151 S N 0.227 115.992 115.700 0.108 0.000 2.541 151 S HA 0.378 4.848 4.470 0.001 0.000 0.271 151 S C 0.868 175.507 174.600 0.065 0.000 1.133 151 S CA -0.336 57.906 58.200 0.070 0.000 0.876 151 S CB 1.285 64.521 63.200 0.060 0.000 1.105 151 S HN 0.711 nan 8.310 nan 0.000 0.470 152 S N 2.052 117.765 115.700 0.021 0.000 2.474 152 S HA 0.054 4.525 4.470 0.001 0.000 0.235 152 S C 0.876 175.480 174.600 0.007 0.000 0.997 152 S CA 0.622 58.817 58.200 -0.008 0.000 0.949 152 S CB -0.243 62.931 63.200 -0.042 0.000 0.766 152 S HN 0.690 nan 8.310 nan 0.000 0.517 153 S N 1.665 117.384 115.700 0.031 0.000 2.438 153 S HA 0.409 4.879 4.470 0.001 0.000 0.293 153 S C 1.232 175.883 174.600 0.085 0.000 1.141 153 S CA -0.199 58.026 58.200 0.041 0.000 1.080 153 S CB 1.066 64.282 63.200 0.027 0.000 0.978 153 S HN 0.494 nan 8.310 nan 0.000 0.479 154 S N 4.653 120.423 115.700 0.117 0.000 2.402 154 S HA -0.091 4.379 4.470 0.001 0.000 0.229 154 S C 1.741 176.404 174.600 0.105 0.000 1.021 154 S CA 1.185 59.507 58.200 0.204 0.000 0.974 154 S CB -0.676 62.697 63.200 0.288 0.000 0.800 154 S HN 0.566 nan 8.310 nan 0.000 0.484 155 V N 2.374 122.327 119.914 0.064 0.000 2.295 155 V HA -0.181 3.939 4.120 0.001 0.000 0.246 155 V C 2.897 178.998 176.094 0.012 0.000 1.049 155 V CA 2.367 64.683 62.300 0.026 0.000 1.024 155 V CB -1.488 30.346 31.823 0.019 0.000 0.648 155 V HN 0.601 nan 8.190 nan 0.000 0.447 156 T N -0.562 114.006 114.554 0.023 0.000 2.746 156 T HA -0.185 4.165 4.350 0.001 0.000 0.267 156 T C 1.801 176.511 174.700 0.017 0.000 1.039 156 T CA 1.527 63.637 62.100 0.017 0.000 1.142 156 T CB -0.243 68.639 68.868 0.024 0.000 0.866 156 T HN 0.579 nan 8.240 nan 0.000 0.444 157 E N 0.510 120.734 120.200 0.041 0.000 2.110 157 E HA -0.079 4.272 4.350 0.001 0.000 0.193 157 E C 2.560 179.134 176.600 -0.043 0.000 0.988 157 E CA 0.957 57.378 56.400 0.035 0.000 0.804 157 E CB -0.352 29.418 29.700 0.118 0.000 0.745 157 E HN 0.556 nan 8.360 nan 0.000 0.458 158 G N 1.546 110.303 108.800 -0.072 0.000 2.421 158 G HA2 -0.277 3.683 3.960 0.001 0.000 0.216 158 G HA3 -0.277 3.683 3.960 0.001 0.000 0.216 158 G C 1.329 176.182 174.900 -0.078 0.000 1.171 158 G CA 0.617 45.646 45.100 -0.118 0.000 0.775 158 G HN 0.226 nan 8.290 nan 0.000 0.543 159 E N 0.273 120.443 120.200 -0.049 0.000 2.051 159 E HA -0.115 4.235 4.350 0.001 0.000 0.192 159 E C 2.743 179.314 176.600 -0.048 0.000 0.991 159 E CA 0.717 57.090 56.400 -0.045 0.000 0.799 159 E CB -0.139 29.541 29.700 -0.033 0.000 0.748 159 E HN 0.333 nan 8.360 nan 0.000 0.449 160 R N 0.206 120.686 120.500 -0.034 0.000 2.096 160 R HA -0.078 4.262 4.340 0.001 0.000 0.235 160 R C 2.435 178.720 176.300 -0.026 0.000 1.127 160 R CA 1.628 57.714 56.100 -0.024 0.000 0.968 160 R CB -0.298 30.003 30.300 0.002 0.000 0.861 160 R HN 0.128 nan 8.270 nan 0.000 0.440 161 T N 0.752 115.279 114.554 -0.046 0.000 2.777 161 T HA -0.097 4.253 4.350 0.001 0.000 0.266 161 T C 2.046 176.711 174.700 -0.058 0.000 1.040 161 T CA 1.524 63.588 62.100 -0.061 0.000 1.141 161 T CB -0.205 68.600 68.868 -0.106 0.000 0.868 161 T HN 0.233 nan 8.240 nan 0.000 0.444 162 V N 0.844 120.719 119.914 -0.065 0.000 2.515 162 V HA -0.054 4.066 4.120 0.001 0.000 0.250 162 V C 2.398 178.469 176.094 -0.039 0.000 1.058 162 V CA 1.602 63.868 62.300 -0.057 0.000 1.064 162 V CB -0.850 30.937 31.823 -0.059 0.000 0.675 162 V HN 0.277 nan 8.190 nan 0.000 0.461 163 R N 0.176 120.649 120.500 -0.046 0.000 2.075 163 R HA -0.070 4.270 4.340 0.001 0.000 0.232 163 R C 2.257 178.577 176.300 0.034 0.000 1.126 163 R CA 1.832 57.895 56.100 -0.061 0.000 0.963 163 R CB -0.358 29.847 30.300 -0.158 0.000 0.858 163 R HN 0.482 nan 8.270 nan 0.000 0.435 164 V N 1.469 121.428 119.914 0.075 0.000 2.295 164 V HA -0.256 3.864 4.120 0.001 0.000 0.246 164 V C 2.363 178.492 176.094 0.059 0.000 1.049 164 V CA 1.702 64.076 62.300 0.123 0.000 1.024 164 V CB -0.361 31.494 31.823 0.053 0.000 0.648 164 V HN 0.353 nan 8.190 nan 0.000 0.447 165 L N -0.093 121.137 121.223 0.010 0.000 2.131 165 L HA -0.184 4.156 4.340 0.001 0.000 0.210 165 L C 2.469 179.350 176.870 0.018 0.000 1.092 165 L CA 1.848 56.681 54.840 -0.011 0.000 0.759 165 L CB -0.709 41.313 42.059 -0.060 0.000 0.903 165 L HN 0.469 nan 8.230 nan 0.000 0.435 166 D N -0.287 120.131 120.400 0.028 0.000 2.097 166 D HA -0.172 4.469 4.640 0.001 0.000 0.195 166 D C 1.862 178.216 176.300 0.090 0.000 0.989 166 D CA 1.810 55.836 54.000 0.043 0.000 0.827 166 D CB 0.301 41.114 40.800 0.021 0.000 0.966 166 D HN 0.230 nan 8.370 nan 0.000 0.456 167 T N 0.226 114.862 114.554 0.137 0.000 2.737 167 T HA -0.082 4.268 4.350 0.001 0.000 0.265 167 T C 2.150 176.993 174.700 0.238 0.000 1.038 167 T CA 0.832 63.061 62.100 0.214 0.000 1.144 167 T CB -0.222 68.825 68.868 0.298 0.000 0.866 167 T HN -0.008 nan 8.240 nan 0.000 0.434 168 V N 1.586 121.572 119.914 0.120 0.000 2.392 168 V HA -0.194 3.927 4.120 0.001 0.000 0.249 168 V C 2.490 178.631 176.094 0.078 0.000 1.059 168 V CA 1.912 64.254 62.300 0.069 0.000 1.051 168 V CB -0.591 31.220 31.823 -0.019 0.000 0.658 168 V HN 0.581 nan 8.190 nan 0.000 0.455 169 E N 0.258 120.494 120.200 0.060 0.000 2.160 169 E HA -0.268 4.082 4.350 0.001 0.000 0.195 169 E C 2.204 178.845 176.600 0.068 0.000 0.991 169 E CA 1.352 57.783 56.400 0.050 0.000 0.810 169 E CB -0.033 29.740 29.700 0.121 0.000 0.742 169 E HN 0.620 nan 8.360 nan 0.000 0.466 170 K N -0.451 120.012 120.400 0.106 0.000 2.097 170 K HA -0.165 4.155 4.320 0.001 0.000 0.206 170 K C 1.812 178.381 176.600 -0.052 0.000 1.049 170 K CA 1.613 57.913 56.287 0.021 0.000 0.933 170 K CB -0.215 32.273 32.500 -0.020 0.000 0.717 170 K HN 0.269 nan 8.250 nan 0.000 0.442 171 W N 1.314 122.559 121.300 -0.092 0.000 2.409 171 W HA 0.019 4.679 4.660 0.000 0.000 0.299 171 W C 1.850 178.274 176.519 -0.158 0.000 1.203 171 W CA 0.445 57.727 57.345 -0.104 0.000 1.298 171 W CB -0.521 28.880 29.460 -0.099 0.000 1.127 171 W HN -0.068 nan 8.180 nan 0.000 0.528 172 L N 0.093 121.264 121.223 -0.087 0.000 2.131 172 L HA -0.160 4.180 4.340 0.001 0.000 0.210 172 L C 2.501 179.196 176.870 -0.292 0.000 1.092 172 L CA 1.188 55.757 54.840 -0.451 0.000 0.759 172 L CB -1.200 40.116 42.059 -1.238 0.000 0.903 172 L HN -0.006 nan 8.230 nan 0.000 0.435 173 A N -1.109 121.677 122.820 -0.057 0.000 2.125 173 A HA -0.183 4.138 4.320 0.001 0.000 0.219 173 A C 2.253 179.890 177.584 0.089 0.000 1.156 173 A CA 1.331 53.471 52.037 0.172 0.000 0.671 173 A CB -0.925 18.171 19.000 0.159 0.000 0.794 173 A HN 0.556 nan 8.150 nan 0.000 0.459 174 C N -1.205 118.104 119.300 0.015 0.000 2.500 174 C HA 0.411 4.871 4.460 0.001 0.000 0.273 174 C C 1.499 176.515 174.990 0.042 0.000 1.428 174 C CA 0.502 59.521 59.018 0.000 0.000 1.766 174 C CB -1.569 26.142 27.740 -0.048 0.000 1.817 174 C HN 1.180 nan 8.230 nan 0.000 0.543 175 G N 0.703 109.547 108.800 0.072 0.000 3.251 175 G HA2 0.154 4.114 3.960 0.001 0.000 0.680 175 G HA3 0.154 4.114 3.960 0.001 0.000 0.680 175 G C -0.746 174.207 174.900 0.088 0.000 1.129 175 G CA -0.029 45.131 45.100 0.099 0.000 0.994 175 G HN 1.183 nan 8.290 nan 0.000 0.450 176 V N -0.472 119.503 119.914 0.103 0.000 2.876 176 V HA 0.856 4.976 4.120 0.001 0.000 0.312 176 V C 0.483 176.659 176.094 0.138 0.000 1.085 176 V CA -0.292 62.076 62.300 0.113 0.000 0.945 176 V CB 2.275 34.171 31.823 0.123 0.000 1.017 176 V HN 0.362 nan 8.190 nan 0.000 0.428 177 D N 1.678 122.137 120.400 0.097 0.000 2.216 177 D HA 0.104 4.744 4.640 0.001 0.000 0.208 177 D C 0.148 176.455 176.300 0.012 0.000 0.960 177 D CA 1.239 55.277 54.000 0.062 0.000 0.861 177 D CB 0.241 41.059 40.800 0.030 0.000 0.985 177 D HN 0.732 nan 8.370 nan 0.000 0.493 178 N N 0.130 118.836 118.700 0.010 0.000 2.229 178 N HA 0.440 5.180 4.740 0.001 0.000 0.298 178 N C -0.847 174.657 175.510 -0.010 0.000 1.114 178 N CA -0.505 52.475 53.050 -0.117 0.000 0.776 178 N CB 2.485 40.919 38.487 -0.089 0.000 1.501 178 N HN -0.053 nan 8.380 nan 0.000 0.474 179 F N -1.664 118.226 119.950 -0.101 0.000 2.678 179 F HA 0.665 5.192 4.527 -0.000 0.000 0.308 179 F C -1.141 174.570 175.800 -0.148 0.000 1.118 179 F CA -1.203 56.726 58.000 -0.118 0.000 0.959 179 F CB 1.147 40.049 39.000 -0.164 0.000 1.305 179 F HN 0.455 nan 8.300 nan 0.000 0.443 180 C N 3.305 122.721 119.300 0.193 0.000 2.789 180 C HA 0.819 5.280 4.460 0.001 0.000 0.367 180 C C -1.646 173.547 174.990 0.339 0.000 1.062 180 C CA -0.365 58.720 59.018 0.112 0.000 1.297 180 C CB 0.197 27.870 27.740 -0.111 0.000 1.794 180 C HN 0.837 nan 8.230 nan 0.000 0.474 181 V N 6.195 126.322 119.914 0.354 0.000 2.487 181 V HA 0.447 4.567 4.120 0.001 0.000 0.298 181 V C 0.072 176.279 176.094 0.188 0.000 1.028 181 V CA -0.662 61.821 62.300 0.305 0.000 0.860 181 V CB 1.818 33.775 31.823 0.224 0.000 0.991 181 V HN 0.808 nan 8.190 nan 0.000 0.427 182 K N 3.409 123.822 120.400 0.023 0.000 2.412 182 K HA 0.395 4.715 4.320 0.001 0.000 0.281 182 K C -0.960 175.489 176.600 -0.252 0.000 1.027 182 K CA -0.141 55.851 56.287 -0.492 0.000 0.989 182 K CB 0.930 33.203 32.500 -0.378 0.000 0.935 182 K HN 0.500 nan 8.250 nan 0.000 0.475 183 V N 7.536 127.281 119.914 -0.281 0.000 2.284 183 V HA 0.029 4.150 4.120 0.001 0.000 0.274 183 V C 0.962 176.982 176.094 -0.124 0.000 1.023 183 V CA -0.577 61.640 62.300 -0.138 0.000 0.808 183 V CB 0.822 32.595 31.823 -0.083 0.000 1.035 183 V HN 0.859 nan 8.190 nan 0.000 0.445 184 L N 5.212 126.381 121.223 -0.090 0.000 1.989 184 L HA 0.040 4.381 4.340 0.001 0.000 0.211 184 L C 1.461 178.341 176.870 0.016 0.000 1.071 184 L CA 2.540 57.368 54.840 -0.021 0.000 0.749 184 L CB 0.003 42.064 42.059 0.004 0.000 0.890 184 L HN 0.674 nan 8.230 nan 0.000 0.431 185 A N -0.642 122.114 122.820 -0.107 0.000 3.064 185 A HA 0.509 4.829 4.320 0.001 0.000 0.339 185 A C -1.861 175.432 177.584 -0.486 0.000 1.078 185 A CA -0.851 50.982 52.037 -0.341 0.000 0.869 185 A CB -0.140 18.550 19.000 -0.516 0.000 1.067 185 A HN 0.327 nan 8.150 nan 0.000 0.480 186 P HA -0.166 nan 4.420 nan 0.000 0.230 186 P C 0.828 177.968 177.300 -0.266 0.000 1.158 186 P CA 1.020 63.987 63.100 -0.222 0.000 0.769 186 P CB -0.230 31.421 31.700 -0.082 0.000 0.807 187 Y N -2.647 117.445 120.300 -0.347 0.000 2.519 187 Y HA 0.241 4.792 4.550 0.001 0.000 0.287 187 Y C 1.180 177.004 175.900 -0.127 0.000 1.128 187 Y CA -0.520 57.400 58.100 -0.301 0.000 1.282 187 Y CB -1.096 37.079 38.460 -0.475 0.000 1.027 187 Y HN -0.260 nan 8.280 nan 0.000 0.551 188 M N 3.847 123.108 119.600 -0.565 0.000 2.219 188 M HA 0.094 4.574 4.480 0.001 0.000 0.353 188 M C -1.358 174.857 176.300 -0.141 0.000 1.304 188 M CA -2.636 52.487 55.300 -0.296 0.000 1.115 188 M CB 0.488 32.863 32.600 -0.375 0.000 1.664 188 M HN 0.060 nan 8.290 nan 0.000 0.459 189 P HA -0.206 nan 4.420 nan 0.000 0.216 189 P C 0.508 177.778 177.300 -0.050 0.000 1.153 189 P CA 1.634 64.713 63.100 -0.036 0.000 0.858 189 P CB 0.177 31.873 31.700 -0.007 0.000 0.789 190 D N -0.494 119.869 120.400 -0.060 0.000 2.178 190 D HA -0.088 4.553 4.640 0.001 0.000 0.202 190 D C 2.099 178.353 176.300 -0.077 0.000 0.974 190 D CA 0.719 54.684 54.000 -0.059 0.000 0.841 190 D CB -0.824 39.942 40.800 -0.056 0.000 0.953 190 D HN 0.047 nan 8.370 nan 0.000 0.478 191 V N 0.757 120.606 119.914 -0.109 0.000 2.379 191 V HA -0.168 3.952 4.120 0.001 0.000 0.245 191 V C 2.585 178.612 176.094 -0.112 0.000 1.044 191 V CA 0.948 63.172 62.300 -0.127 0.000 1.036 191 V CB -0.423 31.291 31.823 -0.181 0.000 0.664 191 V HN 0.201 nan 8.190 nan 0.000 0.453 192 L N -0.250 120.916 121.223 -0.095 0.000 2.042 192 L HA -0.252 4.089 4.340 0.001 0.000 0.210 192 L C 2.593 179.431 176.870 -0.053 0.000 1.076 192 L CA 1.900 56.702 54.840 -0.064 0.000 0.749 192 L CB -0.567 41.469 42.059 -0.037 0.000 0.893 192 L HN 0.383 nan 8.230 nan 0.000 0.432 193 E N -0.253 119.918 120.200 -0.048 0.000 2.106 193 E HA -0.259 4.091 4.350 0.001 0.000 0.192 193 E C 2.089 178.658 176.600 -0.051 0.000 0.984 193 E CA 1.064 57.441 56.400 -0.039 0.000 0.806 193 E CB 0.056 29.738 29.700 -0.031 0.000 0.750 193 E HN 0.158 nan 8.360 nan 0.000 0.458 194 K N 0.999 121.358 120.400 -0.069 0.000 2.097 194 K HA -0.096 4.225 4.320 0.001 0.000 0.205 194 K C 1.800 178.329 176.600 -0.118 0.000 1.050 194 K CA 1.018 57.257 56.287 -0.080 0.000 0.938 194 K CB -0.213 32.236 32.500 -0.085 0.000 0.718 194 K HN 0.071 nan 8.250 nan 0.000 0.442 195 L N 0.403 121.537 121.223 -0.148 0.000 2.083 195 L HA -0.156 4.185 4.340 0.001 0.000 0.209 195 L C 2.230 179.026 176.870 -0.123 0.000 1.083 195 L CA 1.505 56.214 54.840 -0.218 0.000 0.752 195 L CB -0.391 41.560 42.059 -0.181 0.000 0.899 195 L HN 0.294 nan 8.230 nan 0.000 0.433 196 E N 0.116 120.281 120.200 -0.059 0.000 2.110 196 E HA -0.248 4.102 4.350 0.001 0.000 0.193 196 E C 2.231 178.823 176.600 -0.014 0.000 0.988 196 E CA 1.078 57.469 56.400 -0.015 0.000 0.804 196 E CB -0.099 29.598 29.700 -0.004 0.000 0.745 196 E HN 0.423 nan 8.360 nan 0.000 0.458 197 L N 0.776 121.979 121.223 -0.033 0.000 2.056 197 L HA -0.150 4.190 4.340 0.001 0.000 0.207 197 L C 2.179 179.032 176.870 -0.028 0.000 1.078 197 L CA 1.018 55.839 54.840 -0.032 0.000 0.749 197 L CB -0.034 42.005 42.059 -0.034 0.000 0.901 197 L HN 0.130 nan 8.230 nan 0.000 0.433 198 L N -0.365 120.844 121.223 -0.023 0.000 2.083 198 L HA -0.253 4.087 4.340 0.001 0.000 0.209 198 L C 2.696 179.673 176.870 0.179 0.000 1.083 198 L CA 1.612 56.499 54.840 0.078 0.000 0.752 198 L CB -0.564 41.457 42.059 -0.064 0.000 0.899 198 L HN 0.472 nan 8.230 nan 0.000 0.433 199 Q N 0.326 120.203 119.800 0.127 0.000 2.124 199 Q HA -0.215 4.126 4.340 0.001 0.000 0.202 199 Q C 2.292 178.378 176.000 0.143 0.000 0.977 199 Q CA 1.494 57.435 55.803 0.230 0.000 0.850 199 Q CB 0.096 28.939 28.738 0.175 0.000 0.901 199 Q HN 0.408 nan 8.270 nan 0.000 0.429 200 R N -0.531 119.999 120.500 0.051 0.000 2.148 200 R HA -0.041 4.299 4.340 0.001 0.000 0.223 200 R C 2.340 178.603 176.300 -0.061 0.000 1.088 200 R CA 1.109 57.212 56.100 0.005 0.000 0.985 200 R CB -0.058 30.233 30.300 -0.015 0.000 0.880 200 R HN 0.176 nan 8.270 nan 0.000 0.451 201 R N -0.389 120.017 120.500 -0.157 0.000 2.090 201 R HA 0.034 4.374 4.340 0.001 0.000 0.219 201 R C 0.727 176.698 176.300 -0.549 0.000 1.100 201 R CA 1.078 56.904 56.100 -0.457 0.000 0.991 201 R CB 0.305 30.145 30.300 -0.768 0.000 0.893 201 R HN 0.137 nan 8.270 nan 0.000 0.443 202 F N -0.518 119.521 119.950 0.148 0.000 2.746 202 F HA 0.392 4.920 4.527 0.000 0.000 0.320 202 F C 0.965 176.946 175.800 0.301 0.000 1.097 202 F CA 0.087 58.209 58.000 0.204 0.000 1.195 202 F CB 1.368 40.461 39.000 0.156 0.000 1.056 202 F HN 0.279 nan 8.300 nan 0.000 0.562 203 G N 0.754 109.792 108.800 0.396 0.000 2.632 203 G HA2 0.264 4.224 3.960 0.001 0.000 0.224 203 G HA3 0.264 4.224 3.960 0.001 0.000 0.224 203 G C 0.297 175.478 174.900 0.468 0.000 1.341 203 G CA -0.382 44.921 45.100 0.338 0.000 0.880 203 G HN 1.253 nan 8.290 nan 0.000 0.566 204 G N -2.752 106.224 108.800 0.293 0.000 2.741 204 G HA2 0.454 4.414 3.960 0.001 0.000 0.222 204 G HA3 0.454 4.414 3.960 0.001 0.000 0.222 204 G C 0.376 175.487 174.900 0.351 0.000 1.364 204 G CA 1.103 46.346 45.100 0.239 0.000 0.866 204 G HN 2.907 nan 8.290 nan 0.000 0.555 205 T N -2.560 112.205 114.554 0.352 0.000 2.658 205 T HA 0.669 5.019 4.350 0.001 0.000 0.305 205 T C -0.740 174.162 174.700 0.337 0.000 1.551 205 T CA 0.732 63.036 62.100 0.340 0.000 0.985 205 T CB 0.912 69.907 68.868 0.213 0.000 1.731 205 T HN 2.186 nan 8.240 nan 0.000 0.486 206 V N 1.334 121.391 119.914 0.237 0.000 2.483 206 V HA 0.815 4.935 4.120 0.001 0.000 0.295 206 V C -0.714 175.451 176.094 0.118 0.000 1.035 206 V CA -0.760 61.655 62.300 0.191 0.000 0.896 206 V CB 1.238 33.153 31.823 0.153 0.000 0.986 206 V HN 0.696 nan 8.190 nan 0.000 0.447 207 I N 3.308 123.943 120.570 0.108 0.000 2.545 207 I HA 0.575 4.745 4.170 0.001 0.000 0.292 207 I C -0.149 176.121 176.117 0.254 0.000 1.040 207 I CA -0.721 60.635 61.300 0.093 0.000 1.068 207 I CB 2.031 39.956 38.000 -0.126 0.000 1.251 207 I HN 0.813 nan 8.210 nan 0.000 0.424 208 R N 4.717 125.316 120.500 0.165 0.000 2.265 208 R HA 0.244 4.584 4.340 0.001 0.000 0.314 208 R C -0.309 175.968 176.300 -0.039 0.000 1.053 208 R CA -0.075 56.087 56.100 0.104 0.000 0.931 208 R CB 0.361 30.655 30.300 -0.010 0.000 1.024 208 R HN 0.606 nan 8.270 nan 0.000 0.457 209 N N 5.507 124.143 118.700 -0.106 0.000 2.472 209 N HA 0.163 4.903 4.740 0.001 0.000 0.277 209 N C -1.852 173.263 175.510 -0.659 0.000 1.081 209 N CA -1.849 50.807 53.050 -0.658 0.000 0.973 209 N CB 1.520 39.684 38.487 -0.540 0.000 1.105 209 N HN 0.471 nan 8.380 nan 0.000 0.470 210 P HA -0.063 nan 4.420 nan 0.000 0.228 210 P C 1.117 178.154 177.300 -0.438 0.000 1.151 210 P CA 0.806 63.540 63.100 -0.610 0.000 0.770 210 P CB 0.441 31.760 31.700 -0.634 0.000 0.786 211 L N -1.030 119.913 121.223 -0.466 0.000 2.558 211 L HA 0.082 4.422 4.340 0.001 0.000 0.225 211 L C 1.070 177.834 176.870 -0.176 0.000 1.128 211 L CA 0.154 54.827 54.840 -0.279 0.000 0.868 211 L CB -0.374 41.533 42.059 -0.253 0.000 1.006 211 L HN -0.159 nan 8.230 nan 0.000 0.454 212 S N 0.356 115.955 115.700 -0.169 0.000 2.564 212 S HA 0.271 4.741 4.470 0.001 0.000 0.278 212 S C 0.406 174.940 174.600 -0.109 0.000 1.333 212 S CA -0.478 57.679 58.200 -0.073 0.000 1.048 212 S CB 0.685 63.876 63.200 -0.014 0.000 0.900 212 S HN 0.207 nan 8.310 nan 0.000 0.505 213 R N 1.811 122.263 120.500 -0.080 0.000 2.615 213 R HA 0.210 4.550 4.340 0.001 0.000 0.270 213 R C 0.825 177.027 176.300 -0.164 0.000 1.081 213 R CA -0.653 55.366 56.100 -0.134 0.000 1.154 213 R CB 0.241 30.476 30.300 -0.108 0.000 1.063 213 R HN 0.574 nan 8.270 nan 0.000 0.519 214 N N 0.496 119.014 118.700 -0.305 0.000 2.520 214 N HA -0.113 4.627 4.740 0.001 0.000 0.185 214 N C 1.119 176.581 175.510 -0.081 0.000 1.068 214 N CA 1.095 53.922 53.050 -0.371 0.000 0.911 214 N CB -0.013 37.921 38.487 -0.922 0.000 0.961 214 N HN 0.529 nan 8.380 nan 0.000 0.446 215 S N -1.234 114.418 115.700 -0.079 0.000 2.603 215 S HA 0.002 4.472 4.470 0.001 0.000 0.229 215 S C 0.939 175.814 174.600 0.459 0.000 0.972 215 S CA 0.047 58.340 58.200 0.156 0.000 0.935 215 S CB 0.065 63.206 63.200 -0.098 0.000 0.769 215 S HN 0.188 nan 8.310 nan 0.000 0.536 216 T N -0.227 114.547 114.554 0.367 0.000 2.909 216 T HA 0.386 4.737 4.350 0.001 0.000 0.299 216 T C -0.506 174.265 174.700 0.119 0.000 1.073 216 T CA -0.723 61.609 62.100 0.387 0.000 0.999 216 T CB 1.638 70.647 68.868 0.236 0.000 1.098 216 T HN 0.335 nan 8.240 nan 0.000 0.477 217 H N 1.906 120.939 119.070 -0.061 0.000 2.517 217 H HA 0.301 4.857 4.556 0.000 0.000 0.282 217 H C 0.833 176.120 175.328 -0.068 0.000 1.023 217 H CA -0.226 55.621 56.048 -0.334 0.000 1.169 217 H CB 0.337 29.805 29.762 -0.490 0.000 1.454 217 H HN 0.724 nan 8.280 nan 0.000 0.556 218 E N 1.074 121.361 120.200 0.146 0.000 2.502 218 E HA -0.019 4.331 4.350 0.001 0.000 0.261 218 E C -0.631 176.030 176.600 0.103 0.000 0.974 218 E CA 0.441 56.891 56.400 0.084 0.000 0.936 218 E CB 0.845 30.575 29.700 0.049 0.000 0.926 218 E HN 0.357 nan 8.360 nan 0.000 0.459 219 M N 2.056 121.686 119.600 0.049 0.000 2.593 219 M HA 0.359 4.840 4.480 0.001 0.000 0.290 219 M C -1.594 174.738 176.300 0.053 0.000 1.244 219 M CA -0.926 54.473 55.300 0.164 0.000 0.857 219 M CB 2.200 34.890 32.600 0.149 0.000 1.738 219 M HN 0.491 nan 8.290 nan 0.000 0.461 220 Y N 0.274 120.669 120.300 0.160 0.000 2.352 220 Y HA 0.372 4.923 4.550 0.000 0.000 0.339 220 Y C -0.763 175.180 175.900 0.071 0.000 0.992 220 Y CA -0.681 57.469 58.100 0.084 0.000 1.100 220 Y CB 1.005 39.402 38.460 -0.105 0.000 1.192 220 Y HN 0.412 nan 8.280 nan 0.000 0.458 221 Y N 5.162 125.531 120.300 0.115 0.000 2.486 221 Y HA 0.489 5.039 4.550 0.000 0.000 0.348 221 Y C -0.491 175.569 175.900 0.266 0.000 1.000 221 Y CA -1.275 56.926 58.100 0.167 0.000 1.253 221 Y CB -0.031 38.508 38.460 0.131 0.000 1.140 221 Y HN 0.365 nan 8.280 nan 0.000 0.526 222 V N 2.691 122.592 119.914 -0.021 0.000 2.914 222 V HA 0.553 4.674 4.120 0.001 0.000 0.314 222 V C 0.431 176.185 176.094 -0.566 0.000 1.084 222 V CA -0.139 61.988 62.300 -0.289 0.000 0.963 222 V CB 1.543 33.193 31.823 -0.288 0.000 1.025 222 V HN 0.726 nan 8.190 nan 0.000 0.432 223 S N 1.214 116.271 115.700 -1.071 0.000 2.496 223 S HA 0.116 4.586 4.470 0.001 0.000 0.224 223 S C 1.572 175.939 174.600 -0.389 0.000 0.996 223 S CA 0.715 58.280 58.200 -1.058 0.000 0.927 223 S CB -0.127 62.253 63.200 -1.366 0.000 0.774 223 S HN 1.528 nan 8.310 nan 0.000 0.524 224 G N 0.580 109.247 108.800 -0.222 0.000 2.920 224 G HA2 0.565 4.525 3.960 0.001 0.000 0.208 224 G HA3 0.565 4.525 3.960 0.001 0.000 0.208 224 G C 0.178 175.094 174.900 0.026 0.000 1.159 224 G CA 0.311 45.365 45.100 -0.077 0.000 0.784 224 G HN 0.854 nan 8.290 nan 0.000 0.535 225 A N -0.346 122.523 122.820 0.081 0.000 2.606 225 A HA 0.886 5.206 4.320 0.001 0.000 0.293 225 A C -1.308 176.350 177.584 0.124 0.000 1.082 225 A CA -0.955 51.167 52.037 0.142 0.000 0.685 225 A CB 1.513 20.703 19.000 0.318 0.000 1.284 225 A HN 0.128 nan 8.150 nan 0.000 0.408 226 R N 0.299 120.874 120.500 0.125 0.000 2.538 226 R HA 0.774 5.115 4.340 0.001 0.000 0.292 226 R C -0.548 175.828 176.300 0.128 0.000 1.008 226 R CA 0.121 56.298 56.100 0.129 0.000 0.896 226 R CB 1.896 32.258 30.300 0.103 0.000 1.187 226 R HN 1.191 nan 8.270 nan 0.000 0.440 227 S N 0.558 116.344 115.700 0.142 0.000 2.643 227 S HA 0.421 4.892 4.470 0.001 0.000 0.270 227 S C -1.192 173.493 174.600 0.142 0.000 1.166 227 S CA -1.113 57.170 58.200 0.138 0.000 0.815 227 S CB 1.295 64.596 63.200 0.168 0.000 1.139 227 S HN 0.454 nan 8.310 nan 0.000 0.472 228 N N 0.986 119.774 118.700 0.147 0.000 2.427 228 N HA 0.113 4.853 4.740 0.001 0.000 0.269 228 N C 1.197 176.821 175.510 0.189 0.000 1.235 228 N CA 0.127 53.269 53.050 0.154 0.000 0.934 228 N CB 0.696 39.272 38.487 0.149 0.000 1.121 228 N HN 0.507 nan 8.380 nan 0.000 0.480 229 V N 3.793 123.791 119.914 0.140 0.000 2.261 229 V HA -0.235 3.886 4.120 0.001 0.000 0.246 229 V C 2.180 178.340 176.094 0.110 0.000 1.047 229 V CA 2.003 64.373 62.300 0.117 0.000 1.015 229 V CB -0.831 31.037 31.823 0.075 0.000 0.642 229 V HN 0.675 nan 8.190 nan 0.000 0.446 230 T N 0.094 114.713 114.554 0.110 0.000 2.720 230 T HA -0.209 4.141 4.350 0.001 0.000 0.268 230 T C 1.664 176.440 174.700 0.127 0.000 1.037 230 T CA 2.062 64.222 62.100 0.099 0.000 1.144 230 T CB -0.410 68.515 68.868 0.095 0.000 0.864 230 T HN 0.452 nan 8.240 nan 0.000 0.444 231 F N 1.561 121.540 119.950 0.047 0.000 2.075 231 F HA -0.130 4.397 4.527 0.001 0.000 0.297 231 F C 2.719 178.553 175.800 0.058 0.000 1.113 231 F CA 1.729 59.759 58.000 0.050 0.000 1.218 231 F CB -0.872 38.157 39.000 0.048 0.000 0.984 231 F HN 0.052 nan 8.300 nan 0.000 0.472 232 T N -0.569 114.004 114.554 0.033 0.000 2.867 232 T HA -0.094 4.256 4.350 0.001 0.000 0.268 232 T C 2.080 176.739 174.700 -0.070 0.000 1.057 232 T CA 1.350 63.409 62.100 -0.069 0.000 1.136 232 T CB -0.509 68.428 68.868 0.115 0.000 0.874 232 T HN 0.104 nan 8.240 nan 0.000 0.466 233 V N 2.413 122.326 119.914 -0.001 0.000 2.343 233 V HA -0.133 3.987 4.120 0.001 0.000 0.247 233 V C 2.533 178.646 176.094 0.031 0.000 1.051 233 V CA 1.636 63.965 62.300 0.048 0.000 1.036 233 V CB -0.508 31.341 31.823 0.043 0.000 0.654 233 V HN 0.532 nan 8.190 nan 0.000 0.451 234 N N -0.265 118.403 118.700 -0.054 0.000 2.309 234 N HA -0.143 4.597 4.740 0.001 0.000 0.182 234 N C 1.908 177.322 175.510 -0.160 0.000 1.018 234 N CA 0.897 53.903 53.050 -0.075 0.000 0.876 234 N CB -0.175 38.266 38.487 -0.076 0.000 0.972 234 N HN 0.512 nan 8.380 nan 0.000 0.434 235 Q N 0.301 119.923 119.800 -0.297 0.000 2.084 235 Q HA -0.045 4.296 4.340 0.001 0.000 0.202 235 Q C 1.771 177.670 176.000 -0.168 0.000 0.978 235 Q CA 1.209 56.837 55.803 -0.292 0.000 0.844 235 Q CB -0.667 27.851 28.738 -0.367 0.000 0.898 235 Q HN 0.357 nan 8.270 nan 0.000 0.426 236 T N 0.938 115.409 114.554 -0.139 0.000 2.821 236 T HA -0.063 4.287 4.350 0.001 0.000 0.267 236 T C 2.142 176.667 174.700 -0.291 0.000 1.046 236 T CA 1.265 63.251 62.100 -0.190 0.000 1.139 236 T CB -0.066 68.704 68.868 -0.163 0.000 0.871 236 T HN 0.211 nan 8.240 nan 0.000 0.454 237 S N 1.121 116.729 115.700 -0.154 0.000 2.370 237 S HA -0.075 4.395 4.470 0.001 0.000 0.226 237 S C 2.158 176.692 174.600 -0.110 0.000 1.033 237 S CA 0.967 59.095 58.200 -0.120 0.000 1.011 237 S CB -0.184 63.075 63.200 0.098 0.000 0.852 237 S HN 0.445 nan 8.310 nan 0.000 0.457 238 R N 0.569 121.020 120.500 -0.081 0.000 2.081 238 R HA -0.003 4.337 4.340 0.001 0.000 0.235 238 R C 2.460 178.727 176.300 -0.054 0.000 1.131 238 R CA 1.185 57.255 56.100 -0.051 0.000 0.960 238 R CB -0.546 29.723 30.300 -0.053 0.000 0.856 238 R HN 0.374 nan 8.270 nan 0.000 0.436 239 L N 1.006 122.174 121.223 -0.093 0.000 2.017 239 L HA -0.162 4.178 4.340 0.001 0.000 0.208 239 L C 2.041 178.874 176.870 -0.062 0.000 1.073 239 L CA 1.407 56.200 54.840 -0.080 0.000 0.745 239 L CB -0.166 41.827 42.059 -0.110 0.000 0.894 239 L HN 0.163 nan 8.230 nan 0.000 0.432 240 L N -0.877 120.265 121.223 -0.134 0.000 2.083 240 L HA -0.226 4.114 4.340 0.001 0.000 0.209 240 L C 2.600 179.585 176.870 0.190 0.000 1.083 240 L CA 0.980 55.795 54.840 -0.042 0.000 0.752 240 L CB -0.464 41.348 42.059 -0.413 0.000 0.899 240 L HN 0.383 nan 8.230 nan 0.000 0.433 241 M N -0.922 118.742 119.600 0.106 0.000 2.288 241 M HA -0.099 4.381 4.480 0.001 0.000 0.266 241 M C 2.348 178.694 176.300 0.077 0.000 1.072 241 M CA 1.432 56.805 55.300 0.121 0.000 1.132 241 M CB -0.859 31.792 32.600 0.086 0.000 1.386 241 M HN 0.190 nan 8.290 nan 0.000 0.432 242 R N -0.211 120.323 120.500 0.057 0.000 2.081 242 R HA -0.097 4.243 4.340 0.001 0.000 0.235 242 R C 2.215 178.559 176.300 0.073 0.000 1.131 242 R CA 1.184 57.310 56.100 0.044 0.000 0.960 242 R CB -0.227 30.087 30.300 0.023 0.000 0.856 242 R HN 0.399 nan 8.270 nan 0.000 0.436 243 R N -0.003 120.572 120.500 0.125 0.000 2.148 243 R HA -0.035 4.305 4.340 0.001 0.000 0.227 243 R C 2.166 178.647 176.300 0.302 0.000 1.103 243 R CA 0.992 57.206 56.100 0.190 0.000 0.983 243 R CB -0.121 30.282 30.300 0.172 0.000 0.874 243 R HN 0.221 nan 8.270 nan 0.000 0.451 244 M N 0.182 119.911 119.600 0.214 0.000 2.349 244 M HA -0.068 4.412 4.480 0.001 0.000 0.266 244 M C 1.620 177.884 176.300 -0.060 0.000 1.076 244 M CA 1.397 56.616 55.300 -0.135 0.000 1.126 244 M CB 0.231 32.558 32.600 -0.455 0.000 1.392 244 M HN -0.003 nan 8.290 nan 0.000 0.440 245 R N -0.368 120.131 120.500 -0.002 0.000 2.200 245 R HA 0.063 4.403 4.340 0.001 0.000 0.208 245 R C 0.261 176.569 176.300 0.014 0.000 1.033 245 R CA 0.604 56.702 56.100 -0.004 0.000 1.000 245 R CB 0.231 30.533 30.300 0.003 0.000 0.906 245 R HN 0.283 nan 8.270 nan 0.000 0.462 246 R N 1.255 121.778 120.500 0.039 0.000 2.681 246 R HA 0.182 4.522 4.340 0.001 0.000 0.277 246 R C -2.458 173.879 176.300 0.061 0.000 1.563 246 R CA -1.258 54.865 56.100 0.038 0.000 1.673 246 R CB 1.436 31.754 30.300 0.029 0.000 1.258 246 R HN -0.005 nan 8.270 nan 0.000 0.650 247 P HA 0.009 nan 4.420 nan 0.000 0.237 247 P C 0.770 178.102 177.300 0.054 0.000 1.788 247 P CA 0.162 63.323 63.100 0.103 0.000 1.061 247 P CB 0.600 32.371 31.700 0.118 0.000 1.967 248 T N -2.495 112.079 114.554 0.033 0.000 3.023 248 T HA 0.092 4.442 4.350 0.001 0.000 0.266 248 T C 1.593 176.295 174.700 0.003 0.000 1.093 248 T CA 0.985 63.093 62.100 0.014 0.000 1.129 248 T CB -0.863 68.009 68.868 0.006 0.000 0.899 248 T HN 0.369 nan 8.240 nan 0.000 0.491 249 G N 1.238 110.034 108.800 -0.006 0.000 2.155 249 G HA2 -0.295 3.665 3.960 0.001 0.000 0.257 249 G HA3 -0.295 3.665 3.960 0.001 0.000 0.257 249 G C 0.035 174.916 174.900 -0.032 0.000 0.983 249 G CA 0.281 45.365 45.100 -0.025 0.000 0.676 249 G HN 0.865 nan 8.290 nan 0.000 0.528 250 K N 0.757 121.139 120.400 -0.030 0.000 2.383 250 K HA 0.515 4.835 4.320 0.001 0.000 0.286 250 K C 0.250 176.824 176.600 -0.044 0.000 1.051 250 K CA -0.153 56.116 56.287 -0.030 0.000 0.974 250 K CB 0.706 33.192 32.500 -0.023 0.000 0.968 250 K HN 0.236 nan 8.250 nan 0.000 0.475 251 V N 3.897 123.786 119.914 -0.042 0.000 2.667 251 V HA 0.414 4.535 4.120 0.001 0.000 0.308 251 V C -0.268 175.801 176.094 -0.042 0.000 1.048 251 V CA -0.883 61.387 62.300 -0.050 0.000 0.928 251 V CB 2.149 33.942 31.823 -0.050 0.000 1.004 251 V HN 0.828 nan 8.190 nan 0.000 0.444 252 T N 5.489 120.014 114.554 -0.048 0.000 2.770 252 T HA 0.545 4.896 4.350 0.001 0.000 0.297 252 T C -0.273 174.404 174.700 -0.040 0.000 0.997 252 T CA -0.202 61.875 62.100 -0.039 0.000 0.949 252 T CB 0.310 69.154 68.868 -0.041 0.000 0.941 252 T HN 0.333 nan 8.240 nan 0.000 0.457 253 L N 3.241 124.446 121.223 -0.030 0.000 2.326 253 L HA 0.594 4.935 4.340 0.001 0.000 0.278 253 L C 0.417 177.274 176.870 -0.022 0.000 1.092 253 L CA -0.458 54.365 54.840 -0.028 0.000 0.810 253 L CB 0.942 42.987 42.059 -0.023 0.000 1.153 253 L HN 0.506 nan 8.230 nan 0.000 0.439 254 E N 1.636 121.822 120.200 -0.023 0.000 2.336 254 E HA 0.630 4.980 4.350 0.001 0.000 0.267 254 E C -0.954 175.639 176.600 -0.012 0.000 0.906 254 E CA -0.693 55.699 56.400 -0.014 0.000 0.781 254 E CB 1.969 31.662 29.700 -0.013 0.000 1.261 254 E HN 0.567 nan 8.360 nan 0.000 0.436 255 A N 2.623 125.440 122.820 -0.005 0.000 2.477 255 A HA 0.228 4.549 4.320 0.001 0.000 0.246 255 A C 0.031 177.614 177.584 -0.001 0.000 1.078 255 A CA -0.128 51.906 52.037 -0.005 0.000 0.770 255 A CB 0.082 19.083 19.000 0.001 0.000 1.011 255 A HN 0.644 nan 8.150 nan 0.000 0.494 256 D N 1.164 121.560 120.400 -0.007 0.000 2.371 256 D HA 0.279 4.920 4.640 0.001 0.000 0.242 256 D C -0.016 176.294 176.300 0.016 0.000 1.218 256 D CA -0.088 53.912 54.000 -0.001 0.000 0.945 256 D CB 0.826 41.618 40.800 -0.012 0.000 1.137 256 D HN 0.219 nan 8.370 nan 0.000 0.464 257 V N 2.588 122.521 119.914 0.033 0.000 2.555 257 V HA 0.182 4.303 4.120 0.001 0.000 0.286 257 V C 0.198 176.332 176.094 0.066 0.000 1.044 257 V CA -0.308 62.032 62.300 0.066 0.000 1.026 257 V CB 0.897 32.782 31.823 0.103 0.000 0.981 257 V HN 0.350 nan 8.190 nan 0.000 0.480 258 I N 6.315 126.926 120.570 0.069 0.000 2.411 258 I HA 0.428 4.598 4.170 0.001 0.000 0.284 258 I C -0.080 176.085 176.117 0.079 0.000 1.012 258 I CA -0.219 61.117 61.300 0.060 0.000 1.119 258 I CB 1.500 39.524 38.000 0.040 0.000 1.261 258 I HN 0.444 nan 8.210 nan 0.000 0.448 259 L N 7.274 128.549 121.223 0.087 0.000 2.387 259 L HA 0.528 4.869 4.340 0.001 0.000 0.266 259 L C -2.021 174.890 176.870 0.069 0.000 1.059 259 L CA -1.658 53.235 54.840 0.088 0.000 0.801 259 L CB 0.837 42.961 42.059 0.109 0.000 1.223 259 L HN 0.286 nan 8.230 nan 0.000 0.456 260 P HA 0.242 nan 4.420 nan 0.000 0.274 260 P C -0.970 176.375 177.300 0.076 0.000 1.260 260 P CA -0.261 62.873 63.100 0.057 0.000 0.793 260 P CB 0.534 32.260 31.700 0.044 0.000 1.048 261 I N -4.313 116.304 120.570 0.079 0.000 3.067 261 I HA 0.905 5.075 4.170 0.001 0.000 0.312 261 I C 0.140 176.340 176.117 0.139 0.000 1.073 261 I CA -0.882 60.481 61.300 0.106 0.000 1.016 261 I CB 1.693 39.737 38.000 0.073 0.000 1.227 261 I HN 0.654 nan 8.210 nan 0.000 0.456 262 G N 1.801 110.735 108.800 0.223 0.000 2.655 262 G HA2 0.044 4.005 3.960 0.001 0.000 0.680 262 G HA3 0.044 4.005 3.960 0.001 0.000 0.680 262 G C -0.364 174.719 174.900 0.305 0.000 1.302 262 G CA -0.400 44.864 45.100 0.275 0.000 0.872 262 G HN 1.273 nan 8.290 nan 0.000 0.540 263 T N -1.572 113.101 114.554 0.197 0.000 2.899 263 T HA 0.704 5.055 4.350 0.001 0.000 0.284 263 T C 0.429 175.076 174.700 -0.088 0.000 1.004 263 T CA -0.380 61.659 62.100 -0.102 0.000 1.043 263 T CB 1.469 70.245 68.868 -0.152 0.000 1.013 263 T HN 0.714 nan 8.240 nan 0.000 0.518 264 R N 1.633 122.034 120.500 -0.166 0.000 2.229 264 R HA 0.544 4.884 4.340 0.001 0.000 0.332 264 R C 0.082 176.311 176.300 -0.118 0.000 0.989 264 R CA -0.512 55.522 56.100 -0.109 0.000 0.842 264 R CB 1.246 31.478 30.300 -0.113 0.000 1.119 264 R HN 0.949 nan 8.270 nan 0.000 0.456 265 S N 0.945 116.599 115.700 -0.076 0.000 2.810 265 S HA 0.782 5.253 4.470 0.001 0.000 0.315 265 S C -0.145 174.425 174.600 -0.049 0.000 1.138 265 S CA -0.761 57.398 58.200 -0.068 0.000 0.889 265 S CB 1.586 64.756 63.200 -0.050 0.000 1.236 265 S HN 0.298 nan 8.310 nan 0.000 0.548 266 V N 0.000 119.889 119.914 -0.042 0.000 2.409 266 V HA 0.000 4.120 4.120 0.001 0.000 0.244 266 V CA 0.000 62.281 62.300 -0.032 0.000 1.235 266 V CB 0.000 31.807 31.823 -0.026 0.000 1.184 266 V HN 0.000 nan 8.190 nan 0.000 0.556