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 1ev5_1_A DATA FIRST_RESID 2 DATA SEQUENCE KQYLELMQKV LDEGTQKNDR TGTGTLSIFG HQMRFNLQDG FPLVTTKRXH DATA SEQUENCE LRSIIHELLW FLQGDTNIAY LHENNVTIWD EWADENGDLG PVYGKQWRAW DATA SEQUENCE PTPDGRHIDQ ITTVLNQLKN DPDSRRIIVS AWNVGELDKM ALAPCHAFFQ DATA SEQUENCE FYVADGKLSC QLYQRAXDVF LGLPFNIASY ALLVHMMAQQ XDLEVGDFVW DATA SEQUENCE TGGDTHLYSN HMDQTHLQLS REPRPLPKLI IKRKPESIFD YRFEDFEIEG DATA SEQUENCE YDPHPGIKAP VAI 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 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.650 176.600 0.083 0.000 0.988 2 K CA 0.000 56.342 56.287 0.091 0.000 0.838 2 K CB 0.000 32.535 32.500 0.058 0.000 1.064 3 Q N 0.203 120.055 119.800 0.086 0.000 2.096 3 Q HA -0.137 4.203 4.340 -0.000 0.000 0.204 3 Q C 1.696 177.763 176.000 0.113 0.000 0.982 3 Q CA 2.256 58.075 55.803 0.026 0.000 0.850 3 Q CB -0.381 28.234 28.738 -0.205 0.000 0.901 3 Q HN 0.433 nan 8.270 nan 0.000 0.422 4 Y N 0.622 120.972 120.300 0.083 0.000 2.163 4 Y HA -0.134 4.416 4.550 -0.000 0.000 0.288 4 Y C 1.624 177.514 175.900 -0.018 0.000 1.136 4 Y CA 1.278 59.392 58.100 0.024 0.000 1.147 4 Y CB -0.071 38.402 38.460 0.023 0.000 0.987 4 Y HN 0.027 nan 8.280 nan 0.000 0.509 5 L N -0.059 121.179 121.223 0.024 0.000 2.093 5 L HA -0.192 4.148 4.340 -0.000 0.000 0.208 5 L C 2.261 179.063 176.870 -0.114 0.000 1.085 5 L CA 1.624 56.421 54.840 -0.071 0.000 0.755 5 L CB -0.544 41.534 42.059 0.031 0.000 0.904 5 L HN 0.285 nan 8.230 nan 0.000 0.435 6 E N 0.007 120.170 120.200 -0.063 0.000 2.150 6 E HA -0.235 4.115 4.350 -0.000 0.000 0.193 6 E C 2.089 178.624 176.600 -0.107 0.000 0.985 6 E CA 0.905 57.272 56.400 -0.055 0.000 0.814 6 E CB -0.091 29.603 29.700 -0.010 0.000 0.752 6 E HN 0.280 nan 8.360 nan 0.000 0.466 7 L N 0.631 121.745 121.223 -0.182 0.000 2.056 7 L HA -0.116 4.224 4.340 -0.000 0.000 0.207 7 L C 2.128 178.799 176.870 -0.333 0.000 1.078 7 L CA 1.603 56.241 54.840 -0.336 0.000 0.749 7 L CB -0.291 41.501 42.059 -0.444 0.000 0.901 7 L HN 0.089 nan 8.230 nan 0.000 0.433 8 M N -1.054 118.324 119.600 -0.371 0.000 2.080 8 M HA -0.257 4.223 4.480 -0.000 0.000 0.260 8 M C 2.349 178.528 176.300 -0.202 0.000 1.068 8 M CA 2.053 57.168 55.300 -0.308 0.000 1.109 8 M CB -0.473 31.936 32.600 -0.318 0.000 1.342 8 M HN 0.335 nan 8.290 nan 0.000 0.405 9 Q N 0.837 120.540 119.800 -0.161 0.000 2.124 9 Q HA -0.154 4.186 4.340 -0.000 0.000 0.202 9 Q C 1.845 177.793 176.000 -0.086 0.000 0.977 9 Q CA 1.727 57.468 55.803 -0.104 0.000 0.850 9 Q CB -0.176 28.521 28.738 -0.068 0.000 0.901 9 Q HN 0.376 nan 8.270 nan 0.000 0.429 10 K N -0.948 119.391 120.400 -0.101 0.000 2.057 10 K HA -0.102 4.218 4.320 -0.000 0.000 0.207 10 K C 1.791 178.345 176.600 -0.077 0.000 1.049 10 K CA 1.416 57.657 56.287 -0.075 0.000 0.931 10 K CB -0.022 32.428 32.500 -0.084 0.000 0.714 10 K HN 0.145 nan 8.250 nan 0.000 0.440 11 V N 1.880 121.725 119.914 -0.115 0.000 2.343 11 V HA -0.252 3.868 4.120 -0.000 0.000 0.247 11 V C 2.335 178.394 176.094 -0.058 0.000 1.051 11 V CA 1.524 63.773 62.300 -0.084 0.000 1.036 11 V CB -0.363 31.396 31.823 -0.106 0.000 0.654 11 V HN 0.330 nan 8.190 nan 0.000 0.451 12 L N -0.258 120.920 121.223 -0.074 0.000 2.017 12 L HA -0.176 4.164 4.340 -0.000 0.000 0.208 12 L C 2.397 179.256 176.870 -0.018 0.000 1.073 12 L CA 1.660 56.470 54.840 -0.051 0.000 0.745 12 L CB -0.696 41.318 42.059 -0.075 0.000 0.894 12 L HN 0.354 nan 8.230 nan 0.000 0.432 13 D N -0.061 120.327 120.400 -0.021 0.000 2.123 13 D HA -0.151 4.489 4.640 -0.000 0.000 0.200 13 D C 1.670 177.969 176.300 -0.001 0.000 0.976 13 D CA 1.444 55.441 54.000 -0.006 0.000 0.831 13 D CB 0.067 40.863 40.800 -0.007 0.000 0.974 13 D HN 0.586 nan 8.370 nan 0.000 0.469 14 E N 0.038 120.236 120.200 -0.003 0.000 2.562 14 E HA 0.295 4.645 4.350 -0.000 0.000 0.214 14 E C 0.992 177.598 176.600 0.010 0.000 0.979 14 E CA -0.311 56.093 56.400 0.006 0.000 1.002 14 E CB 0.415 30.123 29.700 0.013 0.000 1.048 14 E HN -0.044 nan 8.360 nan 0.000 0.488 15 G N 1.126 109.928 108.800 0.003 0.000 2.544 15 G HA2 0.176 4.136 3.960 -0.000 0.000 0.242 15 G HA3 0.176 4.136 3.960 -0.000 0.000 0.242 15 G C -0.495 174.411 174.900 0.011 0.000 1.247 15 G CA 0.055 45.160 45.100 0.009 0.000 0.840 15 G HN 0.053 nan 8.290 nan 0.000 0.578 16 T N -0.210 114.352 114.554 0.014 0.000 2.902 16 T HA 0.432 4.782 4.350 -0.000 0.000 0.283 16 T C 0.015 174.715 174.700 -0.000 0.000 1.009 16 T CA -0.475 61.629 62.100 0.007 0.000 1.051 16 T CB 1.446 70.319 68.868 0.007 0.000 0.999 16 T HN 0.534 nan 8.240 nan 0.000 0.474 17 Q N 2.897 122.696 119.800 -0.002 0.000 2.286 17 Q HA 0.520 4.860 4.340 -0.000 0.000 0.257 17 Q C -0.198 175.794 176.000 -0.013 0.000 0.941 17 Q CA 0.190 55.989 55.803 -0.006 0.000 0.912 17 Q CB 0.470 29.207 28.738 -0.000 0.000 1.192 17 Q HN 0.820 nan 8.270 nan 0.000 0.410 18 K N 1.475 121.863 120.400 -0.021 0.000 1.994 18 K HA 0.551 4.871 4.320 -0.000 0.000 0.249 18 K C -1.067 175.518 176.600 -0.025 0.000 0.688 18 K CA -0.936 55.336 56.287 -0.025 0.000 0.534 18 K CB 0.527 33.005 32.500 -0.037 0.000 1.597 18 K HN 0.445 nan 8.250 nan 0.000 0.464 19 N N -0.029 118.651 118.700 -0.033 0.000 2.647 19 N HA 0.307 5.047 4.740 -0.000 0.000 0.266 19 N C -1.886 173.601 175.510 -0.038 0.000 1.373 19 N CA -0.648 52.393 53.050 -0.015 0.000 0.807 19 N CB 1.556 40.048 38.487 0.008 0.000 1.513 19 N HN 0.708 nan 8.380 nan 0.000 0.505 20 D N -0.768 119.640 120.400 0.014 0.000 2.589 20 D HA 0.245 4.885 4.640 -0.000 0.000 0.268 20 D C 0.894 177.225 176.300 0.052 0.000 1.182 20 D CA -0.501 53.510 54.000 0.017 0.000 1.087 20 D CB 0.653 41.554 40.800 0.169 0.000 1.186 20 D HN 0.502 nan 8.370 nan 0.000 0.620 21 R N -0.633 119.915 120.500 0.081 0.000 2.261 21 R HA -0.273 4.067 4.340 -0.000 0.000 0.252 21 R C 0.219 176.557 176.300 0.063 0.000 1.116 21 R CA 2.851 58.998 56.100 0.079 0.000 0.942 21 R CB -0.585 29.781 30.300 0.109 0.000 0.932 21 R HN 0.652 nan 8.270 nan 0.000 0.441 22 T N -2.157 112.437 114.554 0.067 0.000 3.872 22 T HA 0.352 4.702 4.350 -0.000 0.000 0.167 22 T C -0.549 174.180 174.700 0.048 0.000 0.514 22 T CA 0.106 62.236 62.100 0.050 0.000 0.957 22 T CB -0.110 68.785 68.868 0.045 0.000 1.330 22 T HN 0.638 nan 8.240 nan 0.000 0.527 23 G N 1.239 110.072 108.800 0.054 0.000 2.687 23 G HA2 0.300 4.260 3.960 -0.000 0.000 0.106 23 G HA3 0.300 4.260 3.960 -0.000 0.000 0.106 23 G C -0.367 174.566 174.900 0.056 0.000 1.082 23 G CA 0.210 45.336 45.100 0.043 0.000 1.394 23 G HN 0.619 nan 8.290 nan 0.000 0.627 24 T N 2.076 116.671 114.554 0.068 0.000 2.902 24 T HA 0.479 4.829 4.350 -0.000 0.000 0.301 24 T C 0.970 175.777 174.700 0.179 0.000 1.012 24 T CA 0.569 62.731 62.100 0.105 0.000 1.151 24 T CB 0.925 69.831 68.868 0.062 0.000 0.946 24 T HN 0.885 nan 8.240 nan 0.000 0.542 25 G N 2.247 111.113 108.800 0.109 0.000 2.606 25 G HA2 0.512 4.472 3.960 -0.000 0.000 0.252 25 G HA3 0.512 4.472 3.960 -0.000 0.000 0.252 25 G C 0.106 175.038 174.900 0.053 0.000 1.206 25 G CA -0.435 44.703 45.100 0.064 0.000 0.861 25 G HN 0.915 nan 8.290 nan 0.000 0.561 26 T N -2.322 112.211 114.554 -0.035 0.000 2.816 26 T HA 0.626 4.976 4.350 -0.000 0.000 0.299 26 T C -0.755 173.912 174.700 -0.055 0.000 1.230 26 T CA -0.918 61.118 62.100 -0.107 0.000 1.007 26 T CB 1.569 70.263 68.868 -0.289 0.000 1.289 26 T HN 0.357 nan 8.240 nan 0.000 0.508 27 L N 2.398 123.598 121.223 -0.038 0.000 2.313 27 L HA 0.725 5.065 4.340 -0.000 0.000 0.283 27 L C -0.072 176.803 176.870 0.010 0.000 1.013 27 L CA -0.622 54.211 54.840 -0.011 0.000 0.816 27 L CB 1.762 43.816 42.059 -0.009 0.000 1.236 27 L HN 1.101 nan 8.230 nan 0.000 0.419 28 S N 4.271 119.984 115.700 0.022 0.000 2.564 28 S HA 0.801 5.271 4.470 -0.000 0.000 0.274 28 S C -0.749 173.894 174.600 0.071 0.000 1.124 28 S CA -0.817 57.423 58.200 0.066 0.000 0.869 28 S CB 2.335 65.584 63.200 0.082 0.000 1.105 28 S HN 0.550 nan 8.310 nan 0.000 0.472 29 I N -1.310 119.320 120.570 0.100 0.000 3.002 29 I HA 0.862 5.032 4.170 -0.000 0.000 0.310 29 I C -1.631 174.615 176.117 0.216 0.000 1.087 29 I CA -1.270 60.102 61.300 0.119 0.000 1.017 29 I CB 1.980 40.019 38.000 0.065 0.000 1.226 29 I HN 0.648 nan 8.210 nan 0.000 0.443 30 F N 2.596 122.569 119.950 0.038 0.000 2.507 30 F HA 0.760 5.287 4.527 -0.000 0.000 0.328 30 F C 0.203 176.025 175.800 0.038 0.000 1.136 30 F CA -0.247 57.775 58.000 0.036 0.000 0.930 30 F CB 1.366 40.380 39.000 0.023 0.000 1.166 30 F HN 0.962 nan 8.300 nan 0.000 0.436 31 G N 4.122 112.594 108.800 -0.548 0.000 3.405 31 G HA2 0.108 4.068 3.960 -0.000 0.000 0.676 31 G HA3 0.108 4.068 3.960 -0.000 0.000 0.676 31 G C -1.713 173.123 174.900 -0.107 0.000 1.039 31 G CA -0.273 44.557 45.100 -0.451 0.000 0.855 31 G HN 1.315 nan 8.290 nan 0.000 0.443 32 H N 0.754 119.704 119.070 -0.201 0.000 3.046 32 H HA 0.800 5.356 4.556 -0.000 0.000 0.361 32 H C -0.719 174.571 175.328 -0.062 0.000 1.235 32 H CA -0.335 55.679 56.048 -0.057 0.000 1.146 32 H CB 2.119 31.936 29.762 0.091 0.000 1.859 32 H HN 0.758 nan 8.280 nan 0.000 0.548 33 Q N 3.958 123.392 119.800 -0.610 0.000 2.320 33 Q HA 0.518 4.858 4.340 -0.000 0.000 0.272 33 Q C -1.694 174.076 176.000 -0.382 0.000 1.023 33 Q CA -0.915 54.688 55.803 -0.333 0.000 0.855 33 Q CB 1.914 30.483 28.738 -0.282 0.000 1.367 33 Q HN 0.748 nan 8.270 nan 0.000 0.406 34 M N 1.186 120.700 119.600 -0.142 0.000 2.575 34 M HA 0.679 5.159 4.480 -0.000 0.000 0.284 34 M C -1.689 174.417 176.300 -0.323 0.000 1.253 34 M CA -1.033 54.125 55.300 -0.237 0.000 0.861 34 M CB 2.766 35.260 32.600 -0.177 0.000 1.733 34 M HN 0.578 nan 8.290 nan 0.000 0.462 35 R N 1.234 121.448 120.500 -0.477 0.000 2.686 35 R HA 0.756 5.096 4.340 -0.000 0.000 0.286 35 R C -2.315 173.648 176.300 -0.562 0.000 0.969 35 R CA -0.425 55.442 56.100 -0.389 0.000 0.898 35 R CB 1.910 32.080 30.300 -0.217 0.000 1.183 35 R HN 0.777 nan 8.270 nan 0.000 0.456 36 F N 2.621 122.586 119.950 0.026 0.000 2.445 36 F HA 0.298 4.825 4.527 -0.000 0.000 0.348 36 F C 0.284 176.126 175.800 0.071 0.000 1.125 36 F CA -0.957 57.082 58.000 0.064 0.000 0.983 36 F CB 1.575 40.646 39.000 0.118 0.000 1.198 36 F HN 0.364 nan 8.300 nan 0.000 0.436 37 N N 4.366 123.174 118.700 0.181 0.000 2.399 37 N HA 0.130 4.870 4.740 -0.000 0.000 0.259 37 N C 0.825 176.433 175.510 0.162 0.000 1.160 37 N CA 0.159 53.291 53.050 0.137 0.000 0.946 37 N CB 0.746 39.286 38.487 0.087 0.000 1.156 37 N HN 0.756 nan 8.380 nan 0.000 0.489 38 L N 2.164 123.483 121.223 0.160 0.000 2.450 38 L HA -0.113 4.227 4.340 -0.000 0.000 0.224 38 L C 1.949 178.915 176.870 0.160 0.000 1.149 38 L CA 0.649 55.585 54.840 0.161 0.000 0.816 38 L CB -0.138 41.987 42.059 0.109 0.000 0.932 38 L HN 0.509 nan 8.230 nan 0.000 0.449 39 Q N -0.218 119.654 119.800 0.120 0.000 2.369 39 Q HA -0.121 4.219 4.340 -0.000 0.000 0.206 39 Q C 0.996 177.061 176.000 0.109 0.000 0.963 39 Q CA 0.908 56.776 55.803 0.109 0.000 0.894 39 Q CB 0.023 28.810 28.738 0.081 0.000 0.965 39 Q HN 0.541 nan 8.270 nan 0.000 0.475 40 D N -0.058 120.410 120.400 0.113 0.000 2.340 40 D HA 0.180 4.820 4.640 -0.000 0.000 0.220 40 D C 0.678 177.046 176.300 0.113 0.000 1.039 40 D CA 0.634 54.696 54.000 0.103 0.000 0.866 40 D CB 0.753 41.612 40.800 0.098 0.000 0.913 40 D HN 0.231 nan 8.370 nan 0.000 0.523 41 G N 0.365 109.249 108.800 0.138 0.000 2.334 41 G HA2 -0.036 3.924 3.960 -0.000 0.000 0.566 41 G HA3 -0.036 3.924 3.960 -0.000 0.000 0.566 41 G C -1.445 173.555 174.900 0.166 0.000 1.413 41 G CA -1.176 44.013 45.100 0.148 0.000 0.993 41 G HN 0.018 nan 8.290 nan 0.000 0.642 42 F N 3.468 123.424 119.950 0.010 0.000 2.472 42 F HA 0.533 5.060 4.527 -0.000 0.000 0.364 42 F C -1.105 174.641 175.800 -0.090 0.000 1.090 42 F CA -2.025 55.943 58.000 -0.054 0.000 1.188 42 F CB 1.335 40.238 39.000 -0.162 0.000 1.105 42 F HN 0.211 nan 8.300 nan 0.000 0.536 43 P HA 0.003 nan 4.420 nan 0.000 0.235 43 P C -0.811 176.129 177.300 -0.600 0.000 1.720 43 P CA 0.120 62.862 63.100 -0.596 0.000 1.003 43 P CB 0.005 31.222 31.700 -0.805 0.000 1.968 44 L N 3.776 124.812 121.223 -0.311 0.000 2.280 44 L HA 0.216 4.556 4.340 -0.000 0.000 0.287 44 L C 0.306 177.110 176.870 -0.110 0.000 1.023 44 L CA -1.003 53.695 54.840 -0.236 0.000 0.819 44 L CB 1.444 43.374 42.059 -0.215 0.000 1.212 44 L HN 0.008 nan 8.230 nan 0.000 0.420 45 V N 2.442 122.244 119.914 -0.188 0.000 2.752 45 V HA 0.134 4.254 4.120 -0.000 0.000 0.306 45 V C 1.065 177.211 176.094 0.087 0.000 1.099 45 V CA 0.866 63.090 62.300 -0.127 0.000 1.240 45 V CB 0.193 31.811 31.823 -0.342 0.000 0.887 45 V HN 1.011 nan 8.190 nan 0.000 0.499 46 T N -0.749 113.862 114.554 0.096 0.000 2.985 46 T HA 0.016 4.366 4.350 -0.000 0.000 0.254 46 T C 1.297 176.076 174.700 0.132 0.000 1.021 46 T CA 0.572 62.729 62.100 0.095 0.000 0.957 46 T CB -0.360 68.554 68.868 0.077 0.000 1.047 46 T HN 1.070 nan 8.240 nan 0.000 0.511 47 T N 0.542 115.167 114.554 0.119 0.000 3.160 47 T HA 0.205 4.555 4.350 -0.000 0.000 0.257 47 T C 0.348 175.085 174.700 0.061 0.000 1.147 47 T CA -0.144 62.011 62.100 0.091 0.000 1.064 47 T CB -0.681 68.202 68.868 0.025 0.000 0.949 47 T HN 0.822 nan 8.240 nan 0.000 0.526 48 K N -0.509 119.923 120.400 0.054 0.000 2.589 48 K HA 0.441 4.761 4.320 -0.000 0.000 0.265 48 K C -0.795 175.801 176.600 -0.008 0.000 0.935 48 K CA -1.144 55.158 56.287 0.025 0.000 0.850 48 K CB 1.721 34.213 32.500 -0.013 0.000 1.372 48 K HN 0.030 nan 8.250 nan 0.000 0.420 52 L N 0.567 121.765 121.223 -0.041 0.000 2.616 52 L HA 0.211 4.551 4.340 -0.000 0.000 0.229 52 L C 2.606 179.445 176.870 -0.053 0.000 1.110 52 L CA 0.160 54.901 54.840 -0.164 0.000 0.884 52 L CB 0.008 41.899 42.059 -0.279 0.000 1.115 52 L HN 0.417 nan 8.230 nan 0.000 0.481 53 R N 0.394 120.964 120.500 0.116 0.000 2.115 53 R HA -0.210 4.130 4.340 -0.000 0.000 0.239 53 R C 2.337 178.810 176.300 0.287 0.000 1.133 53 R CA 2.308 58.592 56.100 0.308 0.000 0.935 53 R CB -0.159 30.282 30.300 0.235 0.000 0.853 53 R HN 0.206 nan 8.270 nan 0.000 0.433 54 S N 0.296 116.117 115.700 0.202 0.000 2.383 54 S HA -0.083 4.387 4.470 -0.000 0.000 0.227 54 S C 1.910 176.635 174.600 0.209 0.000 1.026 54 S CA 1.163 59.515 58.200 0.253 0.000 0.981 54 S CB -0.164 63.231 63.200 0.325 0.000 0.818 54 S HN 0.279 nan 8.310 nan 0.000 0.472 55 I N 1.324 121.826 120.570 -0.114 0.000 2.163 55 I HA -0.217 3.953 4.170 -0.000 0.000 0.243 55 I C 2.027 178.036 176.117 -0.180 0.000 1.085 55 I CA 1.309 62.354 61.300 -0.424 0.000 1.347 55 I CB -0.408 37.123 38.000 -0.782 0.000 1.044 55 I HN 0.259 nan 8.210 nan 0.000 0.408 56 I N -0.273 120.207 120.570 -0.150 0.000 2.179 56 I HA -0.320 3.850 4.170 -0.000 0.000 0.242 56 I C 2.657 178.817 176.117 0.072 0.000 1.088 56 I CA 1.324 62.528 61.300 -0.160 0.000 1.357 56 I CB -0.723 37.135 38.000 -0.236 0.000 1.051 56 I HN 0.297 nan 8.210 nan 0.000 0.409 57 H N 0.427 119.658 119.070 0.269 0.000 2.352 57 H HA -0.200 4.356 4.556 -0.000 0.000 0.299 57 H C 2.125 177.620 175.328 0.278 0.000 1.097 57 H CA 1.725 57.969 56.048 0.326 0.000 1.311 57 H CB -0.231 29.608 29.762 0.128 0.000 1.377 57 H HN 0.448 nan 8.280 nan 0.000 0.504 58 E N 0.401 120.749 120.200 0.246 0.000 2.077 58 E HA -0.147 4.203 4.350 -0.000 0.000 0.193 58 E C 2.232 178.713 176.600 -0.198 0.000 0.989 58 E CA 0.635 57.072 56.400 0.062 0.000 0.800 58 E CB -0.010 29.734 29.700 0.074 0.000 0.746 58 E HN 0.161 nan 8.360 nan 0.000 0.452 59 L N 0.943 122.105 121.223 -0.103 0.000 2.056 59 L HA -0.124 4.216 4.340 -0.000 0.000 0.207 59 L C 2.147 179.105 176.870 0.147 0.000 1.078 59 L CA 1.432 56.263 54.840 -0.016 0.000 0.749 59 L CB -0.362 41.675 42.059 -0.037 0.000 0.901 59 L HN 0.206 nan 8.230 nan 0.000 0.433 60 L N -2.127 119.205 121.223 0.183 0.000 2.083 60 L HA -0.228 4.112 4.340 -0.000 0.000 0.209 60 L C 2.386 179.374 176.870 0.197 0.000 1.083 60 L CA 1.513 56.487 54.840 0.222 0.000 0.752 60 L CB -0.818 41.397 42.059 0.259 0.000 0.899 60 L HN 0.512 nan 8.230 nan 0.000 0.433 61 W N 0.721 122.014 121.300 -0.012 0.000 2.358 61 W HA -0.212 4.448 4.660 -0.000 0.000 0.303 61 W C 2.268 178.822 176.519 0.057 0.000 1.208 61 W CA 1.184 58.502 57.345 -0.045 0.000 1.274 61 W CB -0.337 29.154 29.460 0.052 0.000 1.138 61 W HN -0.027 nan 8.180 nan 0.000 0.515 62 F N 0.595 120.525 119.950 -0.034 0.000 2.095 62 F HA -0.198 4.329 4.527 -0.000 0.000 0.298 62 F C 2.331 178.065 175.800 -0.111 0.000 1.104 62 F CA 1.445 59.210 58.000 -0.391 0.000 1.232 62 F CB -1.538 37.101 39.000 -0.603 0.000 0.987 62 F HN -0.145 nan 8.300 nan 0.000 0.475 63 L N -0.591 120.862 121.223 0.384 0.000 2.191 63 L HA -0.207 4.133 4.340 -0.000 0.000 0.212 63 L C 2.364 179.468 176.870 0.389 0.000 1.103 63 L CA 0.889 56.030 54.840 0.502 0.000 0.769 63 L CB -0.549 41.794 42.059 0.474 0.000 0.908 63 L HN 0.154 nan 8.230 nan 0.000 0.438 64 Q N -0.413 119.489 119.800 0.169 0.000 2.311 64 Q HA -0.008 4.332 4.340 -0.000 0.000 0.203 64 Q C 1.870 177.836 176.000 -0.056 0.000 0.954 64 Q CA 1.026 56.852 55.803 0.039 0.000 0.885 64 Q CB 0.174 28.899 28.738 -0.022 0.000 0.963 64 Q HN 0.592 nan 8.270 nan 0.000 0.471 65 G N 1.185 109.928 108.800 -0.095 0.000 2.205 65 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.261 65 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.261 65 G C 0.013 174.777 174.900 -0.227 0.000 0.980 65 G CA 0.354 45.371 45.100 -0.140 0.000 0.632 65 G HN 0.381 nan 8.290 nan 0.000 0.533 66 D N 1.224 121.477 120.400 -0.246 0.000 2.317 66 D HA 0.472 5.112 4.640 -0.000 0.000 0.252 66 D C 1.796 177.912 176.300 -0.306 0.000 1.174 66 D CA 0.594 54.487 54.000 -0.179 0.000 0.866 66 D CB 0.995 41.772 40.800 -0.039 0.000 1.127 66 D HN 0.284 nan 8.370 nan 0.000 0.467 67 T N 0.641 115.067 114.554 -0.214 0.000 3.144 67 T HA 0.040 4.389 4.350 -0.000 0.000 0.249 67 T C 0.781 175.579 174.700 0.164 0.000 1.089 67 T CA -0.621 61.362 62.100 -0.195 0.000 0.989 67 T CB -0.122 68.624 68.868 -0.203 0.000 0.992 67 T HN 0.240 nan 8.240 nan 0.000 0.540 68 N N 2.014 120.846 118.700 0.221 0.000 2.518 68 N HA 0.170 4.910 4.740 -0.000 0.000 0.283 68 N C 1.082 176.826 175.510 0.390 0.000 1.119 68 N CA -0.459 52.733 53.050 0.238 0.000 0.983 68 N CB 1.243 39.816 38.487 0.144 0.000 1.139 68 N HN 0.490 nan 8.380 nan 0.000 0.465 69 I N 0.850 121.545 120.570 0.209 0.000 3.550 69 I HA 0.109 4.279 4.170 -0.000 0.000 0.295 69 I C 1.651 177.778 176.117 0.017 0.000 1.291 69 I CA -0.036 61.274 61.300 0.016 0.000 1.298 69 I CB -0.202 37.768 38.000 -0.049 0.000 1.026 69 I HN 0.379 nan 8.210 nan 0.000 0.491 70 A N 1.991 124.878 122.820 0.111 0.000 1.903 70 A HA -0.315 4.005 4.320 -0.000 0.000 0.219 70 A C 2.279 179.927 177.584 0.106 0.000 1.191 70 A CA 2.275 54.379 52.037 0.111 0.000 0.638 70 A CB -1.218 17.858 19.000 0.126 0.000 0.823 70 A HN 0.706 nan 8.150 nan 0.000 0.451 71 Y N 0.618 120.940 120.300 0.036 0.000 2.128 71 Y HA -0.188 4.362 4.550 -0.000 0.000 0.284 71 Y C 1.982 177.793 175.900 -0.148 0.000 1.154 71 Y CA 1.918 60.017 58.100 -0.001 0.000 1.149 71 Y CB -0.387 38.150 38.460 0.128 0.000 0.976 71 Y HN 0.232 nan 8.280 nan 0.000 0.505 72 L N -0.791 120.197 121.223 -0.391 0.000 2.046 72 L HA -0.254 4.086 4.340 -0.000 0.000 0.208 72 L C 2.507 179.147 176.870 -0.384 0.000 1.077 72 L CA 1.887 56.411 54.840 -0.527 0.000 0.747 72 L CB -0.947 40.800 42.059 -0.520 0.000 0.896 72 L HN 0.298 nan 8.230 nan 0.000 0.432 73 H N 0.610 119.500 119.070 -0.300 0.000 2.353 73 H HA -0.174 4.382 4.556 -0.000 0.000 0.300 73 H C 2.113 177.296 175.328 -0.243 0.000 1.090 73 H CA 1.841 57.759 56.048 -0.217 0.000 1.327 73 H CB 0.076 29.761 29.762 -0.129 0.000 1.383 73 H HN 0.305 nan 8.280 nan 0.000 0.508 74 E N -0.461 119.568 120.200 -0.285 0.000 2.204 74 E HA -0.127 4.223 4.350 -0.000 0.000 0.195 74 E C 0.891 177.236 176.600 -0.426 0.000 0.990 74 E CA 0.870 57.080 56.400 -0.318 0.000 0.821 74 E CB 0.093 29.675 29.700 -0.195 0.000 0.750 74 E HN 0.541 nan 8.360 nan 0.000 0.477 75 N N 0.566 118.911 118.700 -0.591 0.000 2.238 75 N HA 0.074 4.814 4.740 -0.000 0.000 0.222 75 N C -0.704 174.471 175.510 -0.558 0.000 1.133 75 N CA 0.035 52.670 53.050 -0.691 0.000 0.854 75 N CB 0.416 38.144 38.487 -1.265 0.000 1.041 75 N HN 0.183 nan 8.380 nan 0.000 0.510 76 N N 0.035 118.469 118.700 -0.444 0.000 2.735 76 N HA -0.148 4.592 4.740 -0.000 0.000 0.248 76 N C -1.053 174.307 175.510 -0.250 0.000 1.083 76 N CA -0.016 52.842 53.050 -0.320 0.000 0.703 76 N CB -0.904 37.429 38.487 -0.257 0.000 1.005 76 N HN -0.059 nan 8.380 nan 0.000 0.550 77 V N 1.368 121.113 119.914 -0.281 0.000 2.333 77 V HA 0.211 4.331 4.120 -0.000 0.000 0.274 77 V C 1.358 177.390 176.094 -0.104 0.000 1.028 77 V CA 0.298 62.493 62.300 -0.175 0.000 0.851 77 V CB 1.293 32.987 31.823 -0.215 0.000 1.000 77 V HN 0.371 nan 8.190 nan 0.000 0.456 78 T N 0.972 115.497 114.554 -0.048 0.000 3.092 78 T HA 0.132 4.482 4.350 -0.000 0.000 0.258 78 T C 1.428 176.125 174.700 -0.005 0.000 1.031 78 T CA 0.263 62.352 62.100 -0.017 0.000 0.925 78 T CB -0.290 68.563 68.868 -0.025 0.000 1.036 78 T HN 0.607 nan 8.240 nan 0.000 0.544 79 I N -3.327 117.240 120.570 -0.005 0.000 2.700 79 I HA 0.135 4.305 4.170 -0.000 0.000 0.261 79 I C 1.512 177.569 176.117 -0.100 0.000 1.219 79 I CA 0.817 62.069 61.300 -0.081 0.000 1.463 79 I CB -0.497 37.407 38.000 -0.161 0.000 1.092 79 I HN 0.186 nan 8.210 nan 0.000 0.452 80 W N 1.429 122.745 121.300 0.025 0.000 3.220 80 W HA 0.171 4.831 4.660 -0.000 0.000 0.328 80 W C 1.609 178.176 176.519 0.080 0.000 1.205 80 W CA -0.273 57.164 57.345 0.154 0.000 1.773 80 W CB 0.080 29.593 29.460 0.089 0.000 1.086 80 W HN 0.050 nan 8.180 nan 0.000 0.622 81 D N 0.540 121.023 120.400 0.137 0.000 2.133 81 D HA -0.260 4.380 4.640 -0.000 0.000 0.195 81 D C 1.793 178.048 176.300 -0.075 0.000 0.997 81 D CA 1.530 55.549 54.000 0.032 0.000 0.840 81 D CB -0.322 40.465 40.800 -0.021 0.000 0.947 81 D HN 0.269 nan 8.370 nan 0.000 0.452 82 E N -0.992 119.041 120.200 -0.279 0.000 2.209 82 E HA -0.171 4.179 4.350 -0.000 0.000 0.196 82 E C 1.227 177.449 176.600 -0.630 0.000 0.993 82 E CA 0.892 56.936 56.400 -0.594 0.000 0.819 82 E CB -0.025 29.077 29.700 -0.996 0.000 0.745 82 E HN 0.484 nan 8.360 nan 0.000 0.477 83 W N 0.068 121.448 121.300 0.133 0.000 3.013 83 W HA 0.374 5.034 4.660 -0.000 0.000 0.280 83 W C 0.664 177.295 176.519 0.187 0.000 1.249 83 W CA -0.306 57.148 57.345 0.182 0.000 1.577 83 W CB 0.311 29.946 29.460 0.292 0.000 1.057 83 W HN -0.072 nan 8.180 nan 0.000 0.613 84 A N 2.122 125.135 122.820 0.321 0.000 2.388 84 A HA 0.296 4.616 4.320 -0.000 0.000 0.257 84 A C 0.211 177.868 177.584 0.122 0.000 1.095 84 A CA -0.313 51.856 52.037 0.220 0.000 0.791 84 A CB 0.007 19.111 19.000 0.173 0.000 1.029 84 A HN 0.236 nan 8.150 nan 0.000 0.489 85 D N 1.351 121.812 120.400 0.101 0.000 2.376 85 D HA 0.204 4.844 4.640 -0.000 0.000 0.268 85 D C 0.598 176.915 176.300 0.027 0.000 1.252 85 D CA -0.034 54.002 54.000 0.060 0.000 1.041 85 D CB 0.004 40.838 40.800 0.056 0.000 1.109 85 D HN 0.451 nan 8.370 nan 0.000 0.552 86 E N -0.942 119.266 120.200 0.013 0.000 2.160 86 E HA -0.123 4.227 4.350 -0.000 0.000 0.195 86 E C 1.098 177.690 176.600 -0.012 0.000 0.991 86 E CA 1.110 57.507 56.400 -0.005 0.000 0.810 86 E CB -0.357 29.340 29.700 -0.004 0.000 0.742 86 E HN 0.345 nan 8.360 nan 0.000 0.466 87 N N -0.475 118.226 118.700 0.002 0.000 2.336 87 N HA 0.079 4.819 4.740 -0.000 0.000 0.189 87 N C 0.760 176.272 175.510 0.003 0.000 1.113 87 N CA 0.882 53.931 53.050 -0.000 0.000 0.858 87 N CB 1.123 39.615 38.487 0.009 0.000 0.970 87 N HN 0.297 nan 8.380 nan 0.000 0.471 88 G N 0.817 109.623 108.800 0.010 0.000 2.132 88 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.234 88 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.234 88 G C -0.565 174.379 174.900 0.073 0.000 0.989 88 G CA -0.212 44.903 45.100 0.025 0.000 0.676 88 G HN 0.242 nan 8.290 nan 0.000 0.522 89 D N -0.430 120.013 120.400 0.071 0.000 2.225 89 D HA 0.579 5.219 4.640 -0.000 0.000 0.249 89 D C 1.363 177.729 176.300 0.109 0.000 1.052 89 D CA -0.255 53.793 54.000 0.080 0.000 0.909 89 D CB 1.509 42.338 40.800 0.048 0.000 1.186 89 D HN 0.137 nan 8.370 nan 0.000 0.431 90 L N 0.719 122.002 121.223 0.100 0.000 2.966 90 L HA 0.278 4.618 4.340 -0.000 0.000 0.262 90 L C 1.132 178.029 176.870 0.045 0.000 1.165 90 L CA -0.032 54.881 54.840 0.123 0.000 0.978 90 L CB 0.355 42.484 42.059 0.117 0.000 1.337 90 L HN 0.647 nan 8.230 nan 0.000 0.563 91 G N 1.532 110.333 108.800 0.003 0.000 2.698 91 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.225 91 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.225 91 G C -2.590 172.253 174.900 -0.095 0.000 1.345 91 G CA -0.516 44.559 45.100 -0.041 0.000 0.871 91 G HN -0.026 nan 8.290 nan 0.000 0.540 92 P HA 0.328 nan 4.420 nan 0.000 0.225 92 P C 0.983 178.146 177.300 -0.227 0.000 1.768 92 P CA 0.505 63.503 63.100 -0.170 0.000 0.943 92 P CB -0.380 31.219 31.700 -0.170 0.000 1.936 93 V N -1.582 118.181 119.914 -0.252 0.000 3.698 93 V HA 0.048 4.168 4.120 -0.000 0.000 0.280 93 V C 1.586 177.451 176.094 -0.383 0.000 0.995 93 V CA -0.274 61.810 62.300 -0.360 0.000 1.000 93 V CB -1.044 30.581 31.823 -0.330 0.000 1.248 93 V HN 0.090 nan 8.190 nan 0.000 0.429 94 Y N 1.541 121.634 120.300 -0.346 0.000 1.987 94 Y HA -0.343 4.207 4.550 -0.000 0.000 0.222 94 Y C 2.745 178.185 175.900 -0.767 0.000 1.222 94 Y CA 2.975 60.685 58.100 -0.650 0.000 1.007 94 Y CB -1.902 35.837 38.460 -1.202 0.000 0.811 94 Y HN 0.787 nan 8.280 nan 0.000 0.530 95 G N -0.935 107.495 108.800 -0.615 0.000 2.505 95 G HA2 -0.391 3.569 3.960 -0.000 0.000 0.220 95 G HA3 -0.391 3.569 3.960 -0.000 0.000 0.220 95 G C 1.624 176.427 174.900 -0.162 0.000 1.145 95 G CA 1.616 46.455 45.100 -0.435 0.000 0.761 95 G HN 0.383 nan 8.290 nan 0.000 0.571 96 K N 0.139 120.428 120.400 -0.185 0.000 2.057 96 K HA -0.078 4.242 4.320 -0.000 0.000 0.207 96 K C 2.589 179.216 176.600 0.046 0.000 1.049 96 K CA 1.402 57.636 56.287 -0.088 0.000 0.931 96 K CB -0.220 32.200 32.500 -0.134 0.000 0.714 96 K HN 0.239 nan 8.250 nan 0.000 0.440 97 Q N -0.880 118.969 119.800 0.080 0.000 2.123 97 Q HA -0.096 4.244 4.340 -0.000 0.000 0.199 97 Q C 1.994 178.290 176.000 0.493 0.000 0.966 97 Q CA 1.165 57.134 55.803 0.278 0.000 0.845 97 Q CB -0.459 28.435 28.738 0.261 0.000 0.907 97 Q HN 0.402 nan 8.270 nan 0.000 0.439 98 W N 1.386 122.788 121.300 0.170 0.000 2.358 98 W HA -0.094 4.566 4.660 -0.000 0.000 0.303 98 W C 2.016 178.637 176.519 0.171 0.000 1.208 98 W CA 0.863 58.320 57.345 0.188 0.000 1.274 98 W CB -0.147 29.434 29.460 0.202 0.000 1.138 98 W HN 0.126 nan 8.180 nan 0.000 0.515 99 R N -1.440 119.284 120.500 0.374 0.000 2.279 99 R HA 0.345 4.685 4.340 -0.000 0.000 0.195 99 R C 0.535 176.934 176.300 0.165 0.000 0.905 99 R CA 0.894 57.135 56.100 0.235 0.000 1.044 99 R CB -0.134 30.252 30.300 0.142 0.000 1.056 99 R HN 0.010 nan 8.270 nan 0.000 0.535 100 A N 0.345 123.277 122.820 0.187 0.000 3.292 100 A HA 0.114 4.434 4.320 -0.000 0.000 0.231 100 A C -0.960 176.820 177.584 0.327 0.000 0.952 100 A CA -0.657 51.503 52.037 0.205 0.000 1.044 100 A CB -0.183 18.815 19.000 -0.003 0.000 1.236 100 A HN 0.318 nan 8.150 nan 0.000 0.525 101 W N 3.651 125.028 121.300 0.130 0.000 2.505 101 W HA 0.190 4.850 4.660 -0.000 0.000 0.332 101 W C -2.820 173.754 176.519 0.093 0.000 1.434 101 W CA -1.133 56.271 57.345 0.098 0.000 1.320 101 W CB 0.531 30.035 29.460 0.073 0.000 1.363 101 W HN 0.315 nan 8.180 nan 0.000 0.565 102 P HA 0.079 nan 4.420 nan 0.000 0.280 102 P C -0.209 177.150 177.300 0.100 0.000 1.244 102 P CA 0.207 63.333 63.100 0.044 0.000 0.784 102 P CB 1.416 33.099 31.700 -0.028 0.000 0.913 103 T N -0.321 114.279 114.554 0.076 0.000 2.950 103 T HA 0.459 4.809 4.350 -0.000 0.000 0.288 103 T C -1.436 173.278 174.700 0.023 0.000 1.035 103 T CA -2.073 60.099 62.100 0.119 0.000 1.028 103 T CB 1.000 69.929 68.868 0.103 0.000 1.109 103 T HN 0.208 nan 8.240 nan 0.000 0.514 104 P HA -0.027 nan 4.420 nan 0.000 0.222 104 P C 0.520 177.817 177.300 -0.005 0.000 1.147 104 P CA 0.948 64.055 63.100 0.010 0.000 0.790 104 P CB -0.054 31.661 31.700 0.024 0.000 0.780 105 D N -0.982 119.416 120.400 -0.004 0.000 2.370 105 D HA 0.156 4.796 4.640 -0.000 0.000 0.230 105 D C 1.216 177.495 176.300 -0.034 0.000 1.143 105 D CA -0.043 53.950 54.000 -0.013 0.000 0.834 105 D CB -0.910 39.887 40.800 -0.004 0.000 0.944 105 D HN 0.206 nan 8.370 nan 0.000 0.504 106 G N 0.406 109.168 108.800 -0.063 0.000 2.137 106 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.237 106 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.237 106 G C 0.124 174.922 174.900 -0.171 0.000 1.002 106 G CA -0.108 44.927 45.100 -0.108 0.000 0.702 106 G HN 0.490 nan 8.290 nan 0.000 0.515 107 R N -1.067 119.330 120.500 -0.171 0.000 2.828 107 R HA 0.708 5.048 4.340 -0.000 0.000 0.264 107 R C -0.623 175.515 176.300 -0.270 0.000 1.022 107 R CA -0.811 55.196 56.100 -0.156 0.000 1.021 107 R CB 0.976 31.255 30.300 -0.034 0.000 1.163 107 R HN 0.433 nan 8.270 nan 0.000 0.494 108 H N 0.940 120.053 119.070 0.073 0.000 2.762 108 H HA 0.284 4.840 4.556 -0.000 0.000 0.310 108 H C -0.527 174.862 175.328 0.102 0.000 1.004 108 H CA -0.624 55.481 56.048 0.095 0.000 1.267 108 H CB 0.902 30.699 29.762 0.058 0.000 1.437 108 H HN 0.125 nan 8.280 nan 0.000 0.498 109 I N 2.492 123.207 120.570 0.241 0.000 2.396 109 I HA -0.005 4.165 4.170 -0.000 0.000 0.289 109 I C 0.555 176.771 176.117 0.164 0.000 1.056 109 I CA -0.329 61.062 61.300 0.151 0.000 1.365 109 I CB 0.555 38.587 38.000 0.054 0.000 1.407 109 I HN 0.662 nan 8.210 nan 0.000 0.509 110 D N 6.537 127.009 120.400 0.120 0.000 2.453 110 D HA 0.126 4.766 4.640 -0.000 0.000 0.223 110 D C 1.021 177.385 176.300 0.106 0.000 1.183 110 D CA -0.076 54.004 54.000 0.135 0.000 0.933 110 D CB 0.711 41.582 40.800 0.119 0.000 1.038 110 D HN 0.456 nan 8.370 nan 0.000 0.513 111 Q N 2.613 122.474 119.800 0.101 0.000 2.230 111 Q HA -0.084 4.256 4.340 -0.000 0.000 0.202 111 Q C 1.645 177.648 176.000 0.004 0.000 0.963 111 Q CA 0.601 56.406 55.803 0.003 0.000 0.866 111 Q CB 0.547 29.249 28.738 -0.060 0.000 0.931 111 Q HN 0.583 nan 8.270 nan 0.000 0.452 112 I N 0.473 121.107 120.570 0.108 0.000 2.202 112 I HA -0.194 3.976 4.170 -0.000 0.000 0.242 112 I C 2.119 178.286 176.117 0.083 0.000 1.091 112 I CA 1.458 62.820 61.300 0.103 0.000 1.368 112 I CB -1.289 36.871 38.000 0.267 0.000 1.058 112 I HN 0.168 nan 8.210 nan 0.000 0.410 113 T N 0.690 115.360 114.554 0.193 0.000 2.746 113 T HA -0.140 4.210 4.350 -0.000 0.000 0.267 113 T C 1.912 176.641 174.700 0.049 0.000 1.039 113 T CA 1.937 64.129 62.100 0.152 0.000 1.142 113 T CB -0.289 68.711 68.868 0.220 0.000 0.866 113 T HN 0.341 nan 8.240 nan 0.000 0.444 114 T N 1.807 116.379 114.554 0.029 0.000 2.684 114 T HA -0.099 4.251 4.350 -0.000 0.000 0.267 114 T C 2.138 176.813 174.700 -0.042 0.000 1.036 114 T CA 1.070 63.161 62.100 -0.013 0.000 1.148 114 T CB -0.592 68.255 68.868 -0.036 0.000 0.863 114 T HN 0.142 nan 8.240 nan 0.000 0.436 115 V N 1.270 121.146 119.914 -0.064 0.000 2.343 115 V HA -0.107 4.013 4.120 -0.000 0.000 0.247 115 V C 2.464 178.479 176.094 -0.131 0.000 1.051 115 V CA 1.418 63.660 62.300 -0.097 0.000 1.036 115 V CB -0.599 31.154 31.823 -0.118 0.000 0.654 115 V HN 0.431 nan 8.190 nan 0.000 0.451 116 L N -0.181 120.968 121.223 -0.124 0.000 2.083 116 L HA -0.189 4.151 4.340 -0.000 0.000 0.209 116 L C 2.237 179.061 176.870 -0.077 0.000 1.083 116 L CA 1.857 56.623 54.840 -0.125 0.000 0.752 116 L CB -0.697 41.296 42.059 -0.109 0.000 0.899 116 L HN 0.454 nan 8.230 nan 0.000 0.433 117 N N -0.765 117.907 118.700 -0.047 0.000 2.120 117 N HA -0.221 4.519 4.740 -0.000 0.000 0.188 117 N C 1.833 177.320 175.510 -0.039 0.000 1.024 117 N CA 1.031 54.063 53.050 -0.030 0.000 0.852 117 N CB -0.035 38.443 38.487 -0.015 0.000 1.003 117 N HN 0.416 nan 8.380 nan 0.000 0.424 118 Q N 0.698 120.470 119.800 -0.046 0.000 2.084 118 Q HA -0.067 4.273 4.340 -0.000 0.000 0.202 118 Q C 2.145 178.116 176.000 -0.048 0.000 0.978 118 Q CA 0.921 56.699 55.803 -0.042 0.000 0.844 118 Q CB -0.074 28.641 28.738 -0.038 0.000 0.898 118 Q HN 0.411 nan 8.270 nan 0.000 0.426 119 L N 0.963 122.143 121.223 -0.071 0.000 2.131 119 L HA -0.210 4.130 4.340 -0.000 0.000 0.210 119 L C 2.502 179.336 176.870 -0.061 0.000 1.092 119 L CA 1.422 56.216 54.840 -0.077 0.000 0.759 119 L CB -0.357 41.625 42.059 -0.129 0.000 0.903 119 L HN 0.260 nan 8.230 nan 0.000 0.435 120 K N -1.110 119.257 120.400 -0.054 0.000 2.211 120 K HA -0.019 4.301 4.320 -0.000 0.000 0.201 120 K C 1.416 177.996 176.600 -0.032 0.000 1.052 120 K CA 0.967 57.230 56.287 -0.041 0.000 0.973 120 K CB 0.074 32.553 32.500 -0.035 0.000 0.766 120 K HN 0.210 nan 8.250 nan 0.000 0.466 121 N N 0.219 118.900 118.700 -0.031 0.000 2.348 121 N HA -0.029 4.711 4.740 -0.000 0.000 0.183 121 N C -0.499 174.995 175.510 -0.026 0.000 1.094 121 N CA 0.551 53.586 53.050 -0.025 0.000 0.885 121 N CB 0.728 39.203 38.487 -0.020 0.000 1.065 121 N HN 0.227 nan 8.380 nan 0.000 0.472 122 D N 0.342 120.724 120.400 -0.030 0.000 2.968 122 D HA 0.164 4.804 4.640 -0.000 0.000 0.301 122 D C -1.917 174.361 176.300 -0.036 0.000 1.226 122 D CA -1.428 52.554 54.000 -0.030 0.000 0.746 122 D CB 0.873 41.658 40.800 -0.024 0.000 1.278 122 D HN -0.069 nan 8.370 nan 0.000 0.544 123 P HA -0.096 nan 4.420 nan 0.000 0.221 123 P C 0.401 177.651 177.300 -0.083 0.000 1.145 123 P CA 0.853 63.917 63.100 -0.060 0.000 0.795 123 P CB 0.488 32.149 31.700 -0.066 0.000 0.775 124 D N -0.459 119.896 120.400 -0.075 0.000 2.340 124 D HA 0.010 4.650 4.640 -0.000 0.000 0.220 124 D C 0.762 177.036 176.300 -0.043 0.000 1.039 124 D CA 0.280 54.227 54.000 -0.088 0.000 0.866 124 D CB -0.114 40.643 40.800 -0.071 0.000 0.913 124 D HN 0.126 nan 8.370 nan 0.000 0.523 125 S N 0.394 116.079 115.700 -0.024 0.000 2.558 125 S HA -0.002 4.468 4.470 -0.000 0.000 0.291 125 S C 1.079 175.696 174.600 0.028 0.000 1.306 125 S CA -0.073 58.127 58.200 -0.001 0.000 1.056 125 S CB 0.630 63.828 63.200 -0.003 0.000 0.836 125 S HN 0.108 nan 8.310 nan 0.000 0.504 126 R N 2.093 122.615 120.500 0.037 0.000 2.426 126 R HA 0.183 4.523 4.340 -0.000 0.000 0.263 126 R C 0.566 176.902 176.300 0.059 0.000 0.961 126 R CA 0.024 56.164 56.100 0.067 0.000 1.086 126 R CB 0.086 30.421 30.300 0.058 0.000 1.186 126 R HN 0.660 nan 8.270 nan 0.000 0.537 127 R N 0.055 120.578 120.500 0.038 0.000 2.688 127 R HA 0.276 4.616 4.340 -0.000 0.000 0.396 127 R C -0.673 175.622 176.300 -0.007 0.000 1.081 127 R CA -0.323 55.787 56.100 0.018 0.000 1.093 127 R CB -0.005 30.295 30.300 0.001 0.000 1.338 127 R HN 0.034 nan 8.270 nan 0.000 0.613 128 I N 2.468 123.055 120.570 0.028 0.000 2.243 128 I HA 0.288 4.458 4.170 -0.000 0.000 0.297 128 I C -0.284 175.837 176.117 0.007 0.000 1.161 128 I CA -0.172 61.153 61.300 0.042 0.000 1.298 128 I CB 0.179 38.256 38.000 0.128 0.000 1.475 128 I HN 0.283 nan 8.210 nan 0.000 0.561 129 I N 5.022 125.502 120.570 -0.149 0.000 2.689 129 I HA 0.488 4.657 4.170 -0.000 0.000 0.299 129 I C -0.619 175.161 176.117 -0.562 0.000 1.059 129 I CA -0.966 60.087 61.300 -0.413 0.000 1.055 129 I CB 2.826 40.541 38.000 -0.475 0.000 1.243 129 I HN -0.019 nan 8.210 nan 0.000 0.425 130 V N 3.471 122.817 119.914 -0.947 0.000 2.531 130 V HA 0.444 4.564 4.120 -0.000 0.000 0.301 130 V C -0.440 175.136 176.094 -0.863 0.000 1.034 130 V CA -0.442 61.283 62.300 -0.958 0.000 0.865 130 V CB 1.805 32.709 31.823 -1.531 0.000 0.995 130 V HN 0.745 nan 8.190 nan 0.000 0.424 131 S N 3.142 118.632 115.700 -0.351 0.000 2.502 131 S HA 0.739 5.209 4.470 -0.000 0.000 0.304 131 S C 0.596 175.478 174.600 0.471 0.000 1.097 131 S CA 0.242 58.490 58.200 0.080 0.000 1.045 131 S CB 1.903 65.243 63.200 0.235 0.000 1.019 131 S HN 0.984 nan 8.310 nan 0.000 0.481 132 A N 4.359 127.535 122.820 0.593 0.000 2.303 132 A HA 0.251 4.571 4.320 -0.000 0.000 0.217 132 A C 0.582 178.402 177.584 0.393 0.000 1.205 132 A CA -0.436 51.930 52.037 0.547 0.000 0.875 132 A CB -0.022 19.335 19.000 0.595 0.000 0.910 132 A HN 0.867 nan 8.150 nan 0.000 0.501 133 W N 2.514 124.026 121.300 0.354 0.000 1.606 133 W HA 0.176 4.836 4.660 -0.000 0.000 0.455 133 W C -0.422 176.219 176.519 0.202 0.000 0.711 133 W CA -0.455 57.029 57.345 0.233 0.000 1.876 133 W CB -0.049 29.556 29.460 0.242 0.000 1.776 133 W HN 0.228 nan 8.180 nan 0.000 0.229 134 N N 2.822 121.335 118.700 -0.312 0.000 2.521 134 N HA 0.014 4.754 4.740 -0.000 0.000 0.236 134 N C 0.975 176.182 175.510 -0.505 0.000 1.067 134 N CA 0.086 52.760 53.050 -0.625 0.000 0.939 134 N CB 1.036 38.806 38.487 -1.195 0.000 1.201 134 N HN 0.078 nan 8.380 nan 0.000 0.511 135 V N 3.185 122.932 119.914 -0.278 0.000 2.317 135 V HA -0.230 3.890 4.120 -0.000 0.000 0.251 135 V C 2.216 178.183 176.094 -0.212 0.000 1.065 135 V CA 2.354 64.522 62.300 -0.221 0.000 1.049 135 V CB -0.869 30.967 31.823 0.022 0.000 0.651 135 V HN 0.730 nan 8.190 nan 0.000 0.450 136 G N -1.306 107.380 108.800 -0.190 0.000 2.776 136 G HA2 -0.090 3.870 3.960 -0.000 0.000 0.209 136 G HA3 -0.090 3.870 3.960 -0.000 0.000 0.209 136 G C 1.179 175.954 174.900 -0.209 0.000 1.145 136 G CA 0.348 45.350 45.100 -0.163 0.000 0.791 136 G HN 0.597 nan 8.290 nan 0.000 0.530 137 E N -0.558 119.465 120.200 -0.296 0.000 2.601 137 E HA 0.207 4.557 4.350 -0.000 0.000 0.219 137 E C 1.937 178.367 176.600 -0.284 0.000 0.964 137 E CA -0.312 55.920 56.400 -0.280 0.000 1.050 137 E CB 0.384 29.883 29.700 -0.335 0.000 1.068 137 E HN 0.332 nan 8.360 nan 0.000 0.496 138 L N 1.187 122.213 121.223 -0.328 0.000 2.042 138 L HA -0.218 4.122 4.340 -0.000 0.000 0.210 138 L C 1.734 178.476 176.870 -0.213 0.000 1.076 138 L CA 1.285 55.919 54.840 -0.342 0.000 0.749 138 L CB -0.290 41.526 42.059 -0.404 0.000 0.893 138 L HN 0.018 nan 8.230 nan 0.000 0.432 139 D N -0.246 120.061 120.400 -0.155 0.000 2.263 139 D HA -0.128 4.512 4.640 -0.000 0.000 0.208 139 D C 2.074 178.325 176.300 -0.082 0.000 0.971 139 D CA 0.891 54.834 54.000 -0.096 0.000 0.867 139 D CB -0.027 40.731 40.800 -0.070 0.000 0.929 139 D HN 0.161 nan 8.370 nan 0.000 0.492 140 K N -0.261 120.076 120.400 -0.104 0.000 2.400 140 K HA 0.138 4.458 4.320 -0.000 0.000 0.194 140 K C 0.882 177.434 176.600 -0.079 0.000 1.033 140 K CA 0.028 56.266 56.287 -0.082 0.000 1.021 140 K CB 0.219 32.663 32.500 -0.092 0.000 0.808 140 K HN 0.270 nan 8.250 nan 0.000 0.505 141 M N -0.089 119.442 119.600 -0.114 0.000 2.242 141 M HA 0.114 4.594 4.480 -0.000 0.000 0.344 141 M C 1.391 177.666 176.300 -0.042 0.000 1.140 141 M CA -0.196 55.039 55.300 -0.107 0.000 1.160 141 M CB 1.301 33.788 32.600 -0.188 0.000 1.491 141 M HN -0.035 nan 8.290 nan 0.000 0.459 142 A N 3.984 126.820 122.820 0.027 0.000 1.969 142 A HA 0.141 4.461 4.320 -0.000 0.000 0.218 142 A C 0.703 178.285 177.584 -0.004 0.000 1.169 142 A CA 1.188 53.291 52.037 0.110 0.000 0.635 142 A CB -0.033 19.136 19.000 0.282 0.000 0.810 142 A HN 0.717 nan 8.150 nan 0.000 0.445 143 L N -1.879 119.297 121.223 -0.079 0.000 2.445 143 L HA 0.594 4.934 4.340 -0.000 0.000 0.262 143 L C -0.160 176.612 176.870 -0.163 0.000 0.974 143 L CA -0.938 53.777 54.840 -0.208 0.000 0.822 143 L CB 2.085 43.914 42.059 -0.383 0.000 1.339 143 L HN 0.126 nan 8.230 nan 0.000 0.409 144 A N 2.859 125.602 122.820 -0.128 0.000 2.440 144 A HA 0.600 4.920 4.320 -0.000 0.000 0.251 144 A C -2.369 175.200 177.584 -0.026 0.000 1.089 144 A CA -1.084 50.876 52.037 -0.129 0.000 0.779 144 A CB -0.412 18.582 19.000 -0.009 0.000 1.022 144 A HN 0.425 nan 8.150 nan 0.000 0.492 145 P HA 0.021 nan 4.420 nan 0.000 0.261 145 P C 0.501 178.041 177.300 0.400 0.000 1.173 145 P CA -0.126 62.995 63.100 0.035 0.000 0.760 145 P CB 0.524 32.308 31.700 0.140 0.000 0.783 146 C N 3.251 122.819 119.300 0.447 0.000 2.611 146 C HA 0.036 4.496 4.460 -0.000 0.000 0.283 146 C C 0.953 176.242 174.990 0.497 0.000 1.340 146 C CA 0.343 59.629 59.018 0.447 0.000 1.716 146 C CB -1.498 26.519 27.740 0.461 0.000 2.134 146 C HN 0.711 nan 8.230 nan 0.000 0.526 147 H N -0.299 119.111 119.070 0.567 0.000 3.008 147 H HA 0.599 5.155 4.556 -0.000 0.000 0.268 147 H C 0.624 176.354 175.328 0.669 0.000 1.323 147 H CA 0.320 56.655 56.048 0.478 0.000 1.401 147 H CB 0.451 30.485 29.762 0.452 0.000 1.556 147 H HN 0.319 nan 8.280 nan 0.000 0.502 148 A N 3.697 126.879 122.820 0.605 0.000 2.021 148 A HA 0.143 4.463 4.320 -0.000 0.000 0.216 148 A C 0.089 178.107 177.584 0.724 0.000 1.163 148 A CA 0.433 52.866 52.037 0.660 0.000 0.676 148 A CB 0.078 19.400 19.000 0.536 0.000 0.818 148 A HN 0.630 nan 8.150 nan 0.000 0.453 149 F N -0.474 119.743 119.950 0.444 0.000 2.635 149 F HA 0.524 5.051 4.527 -0.000 0.000 0.314 149 F C -1.901 174.097 175.800 0.330 0.000 1.119 149 F CA -2.109 56.075 58.000 0.307 0.000 1.000 149 F CB 1.203 40.289 39.000 0.145 0.000 1.278 149 F HN 0.172 nan 8.300 nan 0.000 0.446 150 F N 2.880 122.739 119.950 -0.152 0.000 2.613 150 F HA 0.727 5.254 4.527 -0.000 0.000 0.310 150 F C -1.525 174.040 175.800 -0.390 0.000 1.085 150 F CA -0.904 56.992 58.000 -0.173 0.000 0.945 150 F CB 1.748 40.648 39.000 -0.168 0.000 1.298 150 F HN 0.678 nan 8.300 nan 0.000 0.455 151 Q N 1.972 121.674 119.800 -0.163 0.000 2.372 151 Q HA 0.607 4.947 4.340 -0.000 0.000 0.273 151 Q C -2.170 173.678 176.000 -0.255 0.000 1.078 151 Q CA -0.634 55.053 55.803 -0.194 0.000 0.806 151 Q CB 2.336 31.081 28.738 0.013 0.000 1.332 151 Q HN 0.718 nan 8.270 nan 0.000 0.435 152 F N 1.812 121.825 119.950 0.105 0.000 2.450 152 F HA 0.608 5.135 4.527 -0.000 0.000 0.328 152 F C -0.647 175.276 175.800 0.205 0.000 1.068 152 F CA -0.470 57.622 58.000 0.153 0.000 1.007 152 F CB 1.359 40.421 39.000 0.103 0.000 1.251 152 F HN 0.541 nan 8.300 nan 0.000 0.492 153 Y N 0.180 120.629 120.300 0.247 0.000 2.521 153 Y HA 0.654 5.204 4.550 -0.000 0.000 0.332 153 Y C -2.078 173.893 175.900 0.120 0.000 1.121 153 Y CA -1.085 57.096 58.100 0.135 0.000 1.037 153 Y CB 1.470 39.982 38.460 0.086 0.000 1.330 153 Y HN 0.344 nan 8.280 nan 0.000 0.452 154 V N 4.562 124.274 119.914 -0.337 0.000 2.588 154 V HA 0.976 5.096 4.120 -0.000 0.000 0.304 154 V C -0.798 175.046 176.094 -0.417 0.000 1.042 154 V CA -0.145 62.017 62.300 -0.230 0.000 0.877 154 V CB 1.269 33.016 31.823 -0.128 0.000 0.996 154 V HN 1.012 nan 8.190 nan 0.000 0.425 155 A N 2.731 125.456 122.820 -0.158 0.000 2.540 155 A HA 0.679 4.999 4.320 -0.000 0.000 0.297 155 A C -0.409 177.178 177.584 0.005 0.000 1.056 155 A CA -0.474 51.509 52.037 -0.089 0.000 0.700 155 A CB 1.146 20.160 19.000 0.024 0.000 1.280 155 A HN 0.849 nan 8.150 nan 0.000 0.398 156 D N 1.335 121.733 120.400 -0.002 0.000 2.708 156 D HA -0.199 4.441 4.640 -0.000 0.000 0.236 156 D C 1.134 177.443 176.300 0.015 0.000 1.146 156 D CA 2.665 56.672 54.000 0.013 0.000 0.662 156 D CB -1.234 39.585 40.800 0.032 0.000 1.059 156 D HN 2.247 nan 8.370 nan 0.000 0.428 157 G N -0.328 108.473 108.800 0.001 0.000 2.168 157 G HA2 -0.366 3.594 3.960 -0.000 0.000 0.257 157 G HA3 -0.366 3.594 3.960 -0.000 0.000 0.257 157 G C 0.194 175.105 174.900 0.018 0.000 0.997 157 G CA 0.987 46.090 45.100 0.005 0.000 0.708 157 G HN 0.502 nan 8.290 nan 0.000 0.520 158 K N -0.765 119.654 120.400 0.031 0.000 2.316 158 K HA 0.673 4.993 4.320 -0.000 0.000 0.251 158 K C -0.719 175.929 176.600 0.081 0.000 0.934 158 K CA -1.118 55.201 56.287 0.054 0.000 0.802 158 K CB 2.350 34.893 32.500 0.072 0.000 1.171 158 K HN 0.103 nan 8.250 nan 0.000 0.426 159 L N 1.636 122.913 121.223 0.090 0.000 2.264 159 L HA 0.373 4.713 4.340 -0.000 0.000 0.289 159 L C -0.844 176.156 176.870 0.218 0.000 1.044 159 L CA 0.402 55.331 54.840 0.148 0.000 0.807 159 L CB 1.397 43.523 42.059 0.112 0.000 1.192 159 L HN 0.519 nan 8.230 nan 0.000 0.425 160 S N 3.444 119.326 115.700 0.303 0.000 2.664 160 S HA 0.743 5.213 4.470 -0.000 0.000 0.304 160 S C -1.301 173.483 174.600 0.306 0.000 1.099 160 S CA -0.596 57.773 58.200 0.281 0.000 1.003 160 S CB 1.660 65.002 63.200 0.238 0.000 1.092 160 S HN 0.845 nan 8.310 nan 0.000 0.525 161 C N 1.911 121.338 119.300 0.212 0.000 2.782 161 C HA 0.644 5.104 4.460 -0.000 0.000 0.328 161 C C -1.319 173.698 174.990 0.044 0.000 1.145 161 C CA -0.353 58.698 59.018 0.054 0.000 1.358 161 C CB 0.998 28.763 27.740 0.042 0.000 1.841 161 C HN 0.972 nan 8.230 nan 0.000 0.477 162 Q N 3.709 123.474 119.800 -0.059 0.000 2.333 162 Q HA 0.728 5.068 4.340 -0.000 0.000 0.267 162 Q C -1.583 174.391 176.000 -0.043 0.000 1.012 162 Q CA -0.636 55.099 55.803 -0.113 0.000 0.824 162 Q CB 1.804 30.481 28.738 -0.103 0.000 1.290 162 Q HN 0.804 nan 8.270 nan 0.000 0.449 163 L N 4.111 125.250 121.223 -0.139 0.000 2.329 163 L HA 0.486 4.826 4.340 -0.000 0.000 0.279 163 L C -1.951 174.811 176.870 -0.180 0.000 1.014 163 L CA -0.506 54.268 54.840 -0.109 0.000 0.814 163 L CB 1.471 43.374 42.059 -0.259 0.000 1.257 163 L HN 0.706 nan 8.230 nan 0.000 0.424 164 Y N 3.684 123.926 120.300 -0.096 0.000 2.369 164 Y HA 0.504 5.054 4.550 -0.000 0.000 0.337 164 Y C -0.516 175.300 175.900 -0.139 0.000 0.961 164 Y CA -0.253 57.728 58.100 -0.197 0.000 1.186 164 Y CB 1.128 39.509 38.460 -0.130 0.000 1.139 164 Y HN 0.756 nan 8.280 nan 0.000 0.494 165 Q N 6.127 125.527 119.800 -0.666 0.000 2.372 165 Q HA 0.265 4.605 4.340 -0.000 0.000 0.259 165 Q C 0.966 176.745 176.000 -0.369 0.000 0.993 165 Q CA -0.609 55.028 55.803 -0.278 0.000 0.854 165 Q CB 0.812 29.449 28.738 -0.168 0.000 1.231 165 Q HN 0.905 nan 8.270 nan 0.000 0.462 166 R N 2.419 122.903 120.500 -0.026 0.000 2.120 166 R HA 0.069 4.409 4.340 -0.000 0.000 0.234 166 R C -0.019 176.343 176.300 0.103 0.000 1.123 166 R CA 1.254 57.393 56.100 0.064 0.000 0.975 166 R CB 0.060 30.439 30.300 0.131 0.000 0.866 166 R HN 0.398 nan 8.270 nan 0.000 0.446 170 V N 3.526 123.410 119.914 -0.049 0.000 2.332 170 V HA -0.188 3.932 4.120 -0.000 0.000 0.248 170 V C 2.166 178.376 176.094 0.193 0.000 1.055 170 V CA 1.952 64.263 62.300 0.018 0.000 1.038 170 V CB -0.665 31.096 31.823 -0.104 0.000 0.651 170 V HN 0.606 nan 8.190 nan 0.000 0.450 171 F N -0.297 119.723 119.950 0.116 0.000 2.098 171 F HA -0.087 4.440 4.527 -0.000 0.000 0.294 171 F C 2.053 177.911 175.800 0.097 0.000 1.107 171 F CA 1.770 59.846 58.000 0.127 0.000 1.234 171 F CB -0.025 39.005 39.000 0.049 0.000 1.002 171 F HN 0.109 nan 8.300 nan 0.000 0.472 172 L N 0.029 121.339 121.223 0.146 0.000 2.102 172 L HA 0.254 4.594 4.340 -0.000 0.000 0.202 172 L C 2.238 179.126 176.870 0.030 0.000 1.076 172 L CA 2.247 57.106 54.840 0.032 0.000 0.761 172 L CB -1.309 40.882 42.059 0.220 0.000 0.921 172 L HN 0.163 nan 8.230 nan 0.000 0.444 173 G N -1.002 107.862 108.800 0.106 0.000 2.459 173 G HA2 -0.110 3.850 3.960 -0.000 0.000 0.213 173 G HA3 -0.110 3.850 3.960 -0.000 0.000 0.213 173 G C 1.472 176.443 174.900 0.118 0.000 1.155 173 G CA 0.552 45.713 45.100 0.102 0.000 0.811 173 G HN 0.321 nan 8.290 nan 0.000 0.534 174 L N 1.813 123.091 121.223 0.091 0.000 2.013 174 L HA 0.029 4.369 4.340 -0.000 0.000 0.212 174 L C -0.020 176.809 176.870 -0.070 0.000 1.073 174 L CA 1.960 56.816 54.840 0.027 0.000 0.753 174 L CB -1.042 41.021 42.059 0.008 0.000 0.890 174 L HN 0.075 nan 8.230 nan 0.000 0.432 175 P HA -0.223 nan 4.420 nan 0.000 0.215 175 P C 1.731 178.943 177.300 -0.148 0.000 1.153 175 P CA 1.580 64.494 63.100 -0.310 0.000 0.853 175 P CB -0.213 31.261 31.700 -0.377 0.000 0.788 176 F N 0.337 120.194 119.950 -0.156 0.000 2.102 176 F HA -0.188 4.339 4.527 -0.000 0.000 0.298 176 F C 2.282 178.037 175.800 -0.074 0.000 1.105 176 F CA 1.478 59.421 58.000 -0.095 0.000 1.239 176 F CB -0.566 38.412 39.000 -0.036 0.000 0.991 176 F HN -0.128 nan 8.300 nan 0.000 0.474 177 N N 1.100 119.976 118.700 0.294 0.000 2.069 177 N HA -0.232 4.508 4.740 -0.000 0.000 0.191 177 N C 1.991 177.578 175.510 0.129 0.000 1.031 177 N CA 2.134 55.345 53.050 0.268 0.000 0.852 177 N CB -0.314 38.377 38.487 0.340 0.000 1.018 177 N HN 0.398 nan 8.380 nan 0.000 0.423 178 I N 1.158 121.709 120.570 -0.032 0.000 2.226 178 I HA -0.217 3.953 4.170 -0.000 0.000 0.245 178 I C 2.570 178.409 176.117 -0.463 0.000 1.100 178 I CA 1.139 62.315 61.300 -0.208 0.000 1.374 178 I CB -0.348 37.417 38.000 -0.391 0.000 1.057 178 I HN 0.158 nan 8.210 nan 0.000 0.413 179 A N -0.350 122.219 122.820 -0.419 0.000 1.930 179 A HA -0.209 4.111 4.320 -0.000 0.000 0.217 179 A C 2.476 179.878 177.584 -0.303 0.000 1.175 179 A CA 2.021 53.794 52.037 -0.439 0.000 0.627 179 A CB -0.730 18.088 19.000 -0.303 0.000 0.815 179 A HN 0.388 nan 8.150 nan 0.000 0.443 180 S N -1.532 113.986 115.700 -0.303 0.000 2.353 180 S HA -0.197 4.273 4.470 -0.000 0.000 0.222 180 S C 1.907 176.275 174.600 -0.386 0.000 1.035 180 S CA 1.735 59.754 58.200 -0.302 0.000 1.025 180 S CB -0.539 62.543 63.200 -0.197 0.000 0.902 180 S HN 0.609 nan 8.310 nan 0.000 0.440 181 Y N 1.509 121.565 120.300 -0.406 0.000 2.293 181 Y HA 0.098 4.648 4.550 -0.000 0.000 0.291 181 Y C 2.622 178.172 175.900 -0.585 0.000 1.137 181 Y CA 0.785 58.559 58.100 -0.543 0.000 1.202 181 Y CB -0.583 37.410 38.460 -0.778 0.000 0.990 181 Y HN 0.386 nan 8.280 nan 0.000 0.537 182 A N -0.347 122.136 122.820 -0.562 0.000 1.902 182 A HA -0.181 4.139 4.320 -0.000 0.000 0.217 182 A C 2.127 179.754 177.584 0.072 0.000 1.181 182 A CA 1.533 53.365 52.037 -0.343 0.000 0.623 182 A CB -0.971 17.631 19.000 -0.663 0.000 0.818 182 A HN 0.415 nan 8.150 nan 0.000 0.443 183 L N -0.758 120.495 121.223 0.051 0.000 2.046 183 L HA -0.111 4.229 4.340 -0.000 0.000 0.208 183 L C 2.242 179.060 176.870 -0.086 0.000 1.077 183 L CA 1.946 56.779 54.840 -0.012 0.000 0.747 183 L CB -0.618 41.275 42.059 -0.277 0.000 0.896 183 L HN 0.366 nan 8.230 nan 0.000 0.432 184 L N -1.319 119.824 121.223 -0.132 0.000 2.046 184 L HA -0.146 4.194 4.340 -0.000 0.000 0.208 184 L C 2.365 179.259 176.870 0.040 0.000 1.077 184 L CA 1.729 56.520 54.840 -0.081 0.000 0.747 184 L CB -0.656 41.330 42.059 -0.122 0.000 0.896 184 L HN 0.110 nan 8.230 nan 0.000 0.432 185 V N -0.492 119.482 119.914 0.100 0.000 2.343 185 V HA -0.326 3.794 4.120 -0.000 0.000 0.247 185 V C 2.572 178.701 176.094 0.059 0.000 1.051 185 V CA 1.961 64.357 62.300 0.160 0.000 1.036 185 V CB -0.995 30.921 31.823 0.154 0.000 0.654 185 V HN 0.567 nan 8.190 nan 0.000 0.451 186 H N -0.685 118.416 119.070 0.052 0.000 2.353 186 H HA -0.126 4.430 4.556 -0.000 0.000 0.300 186 H C 2.390 177.727 175.328 0.015 0.000 1.090 186 H CA 2.141 58.219 56.048 0.051 0.000 1.327 186 H CB -0.092 29.706 29.762 0.060 0.000 1.383 186 H HN 0.384 nan 8.280 nan 0.000 0.508 187 M N -0.440 119.188 119.600 0.046 0.000 2.099 187 M HA -0.166 4.314 4.480 -0.000 0.000 0.262 187 M C 2.488 178.771 176.300 -0.029 0.000 1.067 187 M CA 1.315 56.543 55.300 -0.119 0.000 1.124 187 M CB -0.072 32.262 32.600 -0.443 0.000 1.353 187 M HN 0.138 nan 8.290 nan 0.000 0.410 188 M N -0.035 119.535 119.600 -0.049 0.000 2.117 188 M HA -0.100 4.380 4.480 -0.000 0.000 0.262 188 M C 2.518 178.784 176.300 -0.057 0.000 1.065 188 M CA 1.734 56.976 55.300 -0.096 0.000 1.114 188 M CB -1.309 31.160 32.600 -0.218 0.000 1.361 188 M HN 0.367 nan 8.290 nan 0.000 0.408 189 A N -0.188 122.623 122.820 -0.016 0.000 1.902 189 A HA -0.228 4.092 4.320 -0.000 0.000 0.217 189 A C 2.148 179.747 177.584 0.025 0.000 1.181 189 A CA 1.870 53.905 52.037 -0.003 0.000 0.623 189 A CB -0.850 18.144 19.000 -0.010 0.000 0.818 189 A HN 0.603 nan 8.150 nan 0.000 0.443 190 Q N -0.817 119.024 119.800 0.069 0.000 2.084 190 Q HA -0.157 4.183 4.340 -0.000 0.000 0.202 190 Q C 0.733 176.778 176.000 0.076 0.000 0.978 190 Q CA 0.879 56.741 55.803 0.098 0.000 0.844 190 Q CB -0.080 28.766 28.738 0.179 0.000 0.898 190 Q HN 0.621 nan 8.270 nan 0.000 0.426 194 L N 0.285 121.511 121.223 0.006 0.000 2.323 194 L HA 0.466 4.806 4.340 -0.000 0.000 0.265 194 L C 0.573 177.451 176.870 0.014 0.000 1.012 194 L CA -0.887 53.957 54.840 0.007 0.000 0.820 194 L CB 2.014 44.073 42.059 0.001 0.000 1.334 194 L HN -0.237 nan 8.230 nan 0.000 0.427 195 E N 0.885 121.096 120.200 0.017 0.000 2.318 195 E HA 0.302 4.652 4.350 -0.000 0.000 0.265 195 E C -0.687 175.915 176.600 0.004 0.000 1.069 195 E CA -0.499 55.912 56.400 0.019 0.000 0.893 195 E CB 1.990 31.707 29.700 0.028 0.000 1.076 195 E HN 0.334 nan 8.360 nan 0.000 0.414 196 V N -0.835 119.061 119.914 -0.031 0.000 2.649 196 V HA 0.663 4.783 4.120 -0.000 0.000 0.292 196 V C 0.638 176.739 176.094 0.011 0.000 1.055 196 V CA 0.043 62.299 62.300 -0.074 0.000 1.023 196 V CB 0.982 32.624 31.823 -0.302 0.000 0.992 196 V HN 0.681 nan 8.190 nan 0.000 0.480 197 G N 2.994 111.829 108.800 0.058 0.000 3.441 197 G HA2 0.379 4.339 3.960 -0.000 0.000 0.195 197 G HA3 0.379 4.339 3.960 -0.000 0.000 0.195 197 G C -0.602 174.368 174.900 0.117 0.000 1.633 197 G CA -0.367 44.792 45.100 0.098 0.000 0.895 197 G HN 0.716 nan 8.290 nan 0.000 0.654 198 D N -0.260 120.222 120.400 0.136 0.000 2.181 198 D HA 0.448 5.088 4.640 -0.000 0.000 0.248 198 D C -1.414 175.022 176.300 0.226 0.000 1.020 198 D CA -0.219 53.870 54.000 0.149 0.000 0.891 198 D CB 2.382 43.223 40.800 0.068 0.000 1.187 198 D HN 0.052 nan 8.370 nan 0.000 0.443 199 F N 1.988 122.024 119.950 0.144 0.000 2.402 199 F HA 0.370 4.897 4.527 -0.000 0.000 0.355 199 F C -1.111 174.816 175.800 0.212 0.000 1.123 199 F CA -0.887 57.210 58.000 0.163 0.000 1.021 199 F CB 0.916 40.018 39.000 0.170 0.000 1.160 199 F HN -0.029 nan 8.300 nan 0.000 0.451 200 V N 7.019 126.620 119.914 -0.522 0.000 2.370 200 V HA 0.145 4.265 4.120 -0.000 0.000 0.283 200 V C -1.012 174.646 176.094 -0.728 0.000 1.023 200 V CA -0.708 61.307 62.300 -0.475 0.000 0.857 200 V CB 1.079 32.738 31.823 -0.274 0.000 0.985 200 V HN 0.839 nan 8.190 nan 0.000 0.443 201 W N 4.610 125.509 121.300 -0.668 0.000 2.349 201 W HA 0.618 5.278 4.660 -0.000 0.000 0.309 201 W C -0.081 176.284 176.519 -0.256 0.000 1.083 201 W CA -0.071 57.002 57.345 -0.452 0.000 1.224 201 W CB 1.510 30.899 29.460 -0.119 0.000 1.256 201 W HN 0.520 nan 8.180 nan 0.000 0.461 202 T N 4.968 119.003 114.554 -0.865 0.000 2.812 202 T HA 0.632 4.982 4.350 -0.000 0.000 0.282 202 T C -0.099 173.721 174.700 -1.467 0.000 0.990 202 T CA -0.468 61.130 62.100 -0.836 0.000 0.960 202 T CB 1.294 69.867 68.868 -0.492 0.000 0.948 202 T HN 0.572 nan 8.240 nan 0.000 0.438 203 G N 0.941 108.996 108.800 -1.242 0.000 2.481 203 G HA2 0.646 4.606 3.960 -0.000 0.000 0.315 203 G HA3 0.646 4.606 3.960 -0.000 0.000 0.315 203 G C 0.411 174.904 174.900 -0.678 0.000 1.231 203 G CA -0.527 43.919 45.100 -1.090 0.000 0.968 203 G HN 0.803 nan 8.290 nan 0.000 0.482 204 G N -0.554 107.935 108.800 -0.518 0.000 2.992 204 G HA2 0.194 4.154 3.960 -0.000 0.000 0.195 204 G HA3 0.194 4.154 3.960 -0.000 0.000 0.195 204 G C -0.126 174.821 174.900 0.077 0.000 2.032 204 G CA 0.054 44.977 45.100 -0.295 0.000 0.831 204 G HN 0.559 nan 8.290 nan 0.000 0.647 205 D N 1.632 122.241 120.400 0.348 0.000 2.383 205 D HA 0.250 4.890 4.640 -0.000 0.000 0.245 205 D C -0.468 176.044 176.300 0.353 0.000 1.263 205 D CA 0.183 54.419 54.000 0.393 0.000 0.936 205 D CB -0.049 40.930 40.800 0.299 0.000 1.053 205 D HN -0.032 nan 8.370 nan 0.000 0.507 206 T N 5.618 120.329 114.554 0.262 0.000 2.743 206 T HA 0.290 4.640 4.350 -0.000 0.000 0.292 206 T C 0.004 174.766 174.700 0.103 0.000 0.972 206 T CA -0.685 61.507 62.100 0.153 0.000 0.967 206 T CB 0.739 69.695 68.868 0.147 0.000 0.926 206 T HN 0.429 nan 8.240 nan 0.000 0.459 207 H N 1.816 120.892 119.070 0.009 0.000 2.949 207 H HA 0.701 5.257 4.556 -0.000 0.000 0.356 207 H C -1.613 173.662 175.328 -0.088 0.000 1.212 207 H CA -1.510 54.492 56.048 -0.077 0.000 1.136 207 H CB 1.229 30.889 29.762 -0.170 0.000 1.869 207 H HN 0.360 nan 8.280 nan 0.000 0.556 208 L N 1.848 123.070 121.223 -0.001 0.000 2.381 208 L HA 0.282 4.622 4.340 -0.000 0.000 0.274 208 L C -1.002 175.852 176.870 -0.027 0.000 0.988 208 L CA -0.947 53.905 54.840 0.021 0.000 0.824 208 L CB 1.628 43.693 42.059 0.010 0.000 1.263 208 L HN 0.479 nan 8.230 nan 0.000 0.410 209 Y N 0.971 121.333 120.300 0.102 0.000 2.411 209 Y HA -0.064 4.486 4.550 -0.000 0.000 0.333 209 Y C 1.771 177.618 175.900 -0.089 0.000 1.186 209 Y CA 0.588 58.655 58.100 -0.055 0.000 1.381 209 Y CB 1.405 39.687 38.460 -0.297 0.000 1.273 209 Y HN 0.742 nan 8.280 nan 0.000 0.546 210 S N 0.868 116.627 115.700 0.098 0.000 2.400 210 S HA -0.248 4.222 4.470 -0.000 0.000 0.232 210 S C 1.263 175.880 174.600 0.028 0.000 1.025 210 S CA 1.532 59.762 58.200 0.049 0.000 0.993 210 S CB -0.437 62.791 63.200 0.046 0.000 0.808 210 S HN 0.850 nan 8.310 nan 0.000 0.478 211 N N 0.704 119.395 118.700 -0.015 0.000 2.370 211 N HA -0.036 4.704 4.740 -0.000 0.000 0.198 211 N C 0.218 175.769 175.510 0.068 0.000 1.156 211 N CA 0.276 53.319 53.050 -0.012 0.000 0.839 211 N CB -0.548 37.915 38.487 -0.040 0.000 0.989 211 N HN 0.485 nan 8.380 nan 0.000 0.468 212 H N -0.465 118.582 119.070 -0.039 0.000 2.784 212 H HA 0.319 4.875 4.556 -0.000 0.000 0.273 212 H C 1.443 176.608 175.328 -0.271 0.000 1.112 212 H CA -0.405 55.498 56.048 -0.241 0.000 1.162 212 H CB 0.602 30.228 29.762 -0.228 0.000 1.586 212 H HN 0.053 nan 8.280 nan 0.000 0.548 213 M N 0.280 119.883 119.600 0.005 0.000 2.086 213 M HA -0.106 4.374 4.480 -0.000 0.000 0.261 213 M C 1.213 177.572 176.300 0.099 0.000 1.067 213 M CA 1.325 56.636 55.300 0.020 0.000 1.116 213 M CB -0.509 32.153 32.600 0.103 0.000 1.348 213 M HN 0.122 nan 8.290 nan 0.000 0.407 214 D N 0.080 120.531 120.400 0.085 0.000 2.144 214 D HA -0.151 4.489 4.640 -0.000 0.000 0.199 214 D C 2.127 178.439 176.300 0.020 0.000 0.984 214 D CA 1.059 55.118 54.000 0.097 0.000 0.834 214 D CB -0.247 40.575 40.800 0.037 0.000 0.955 214 D HN 0.325 nan 8.370 nan 0.000 0.465 215 Q N -0.291 119.430 119.800 -0.131 0.000 2.124 215 Q HA -0.047 4.293 4.340 -0.000 0.000 0.202 215 Q C 2.178 178.064 176.000 -0.189 0.000 0.977 215 Q CA 1.362 57.019 55.803 -0.243 0.000 0.850 215 Q CB -0.515 27.800 28.738 -0.705 0.000 0.901 215 Q HN 0.205 nan 8.270 nan 0.000 0.429 216 T N -0.536 113.857 114.554 -0.268 0.000 2.777 216 T HA -0.127 4.223 4.350 -0.000 0.000 0.266 216 T C 1.246 175.869 174.700 -0.127 0.000 1.040 216 T CA 1.521 63.528 62.100 -0.156 0.000 1.141 216 T CB -0.321 68.401 68.868 -0.243 0.000 0.868 216 T HN 0.419 nan 8.240 nan 0.000 0.444 217 H N 0.347 119.398 119.070 -0.032 0.000 2.387 217 H HA 0.041 4.597 4.556 -0.000 0.000 0.299 217 H C 2.070 177.393 175.328 -0.009 0.000 1.090 217 H CA 1.026 57.062 56.048 -0.019 0.000 1.332 217 H CB -0.208 29.541 29.762 -0.022 0.000 1.386 217 H HN 0.103 nan 8.280 nan 0.000 0.516 218 L N 0.721 122.006 121.223 0.104 0.000 2.017 218 L HA -0.180 4.160 4.340 -0.000 0.000 0.208 218 L C 2.289 179.184 176.870 0.041 0.000 1.073 218 L CA 1.752 56.630 54.840 0.064 0.000 0.745 218 L CB -0.660 41.434 42.059 0.058 0.000 0.894 218 L HN 0.248 nan 8.230 nan 0.000 0.432 219 Q N -0.770 119.072 119.800 0.071 0.000 2.124 219 Q HA -0.181 4.159 4.340 -0.000 0.000 0.202 219 Q C 2.201 178.210 176.000 0.016 0.000 0.977 219 Q CA 1.760 57.603 55.803 0.066 0.000 0.850 219 Q CB -0.196 28.656 28.738 0.191 0.000 0.901 219 Q HN 0.617 nan 8.270 nan 0.000 0.429 220 L N 0.456 121.689 121.223 0.017 0.000 2.362 220 L HA -0.098 4.242 4.340 -0.000 0.000 0.219 220 L C 2.257 179.125 176.870 -0.003 0.000 1.134 220 L CA 0.995 55.835 54.840 -0.001 0.000 0.807 220 L CB -0.213 41.837 42.059 -0.014 0.000 0.927 220 L HN 0.289 nan 8.230 nan 0.000 0.447 221 S N -1.175 114.522 115.700 -0.006 0.000 2.558 221 S HA 0.051 4.521 4.470 -0.000 0.000 0.217 221 S C 0.883 175.449 174.600 -0.057 0.000 0.975 221 S CA -0.308 57.885 58.200 -0.012 0.000 0.912 221 S CB 0.042 63.244 63.200 0.003 0.000 0.776 221 S HN 0.240 nan 8.310 nan 0.000 0.526 222 R N 1.907 122.331 120.500 -0.127 0.000 2.407 222 R HA 0.428 4.768 4.340 -0.000 0.000 0.303 222 R C -0.570 175.635 176.300 -0.160 0.000 0.981 222 R CA -0.396 55.534 56.100 -0.284 0.000 0.905 222 R CB 0.727 30.596 30.300 -0.717 0.000 1.099 222 R HN 0.236 nan 8.270 nan 0.000 0.459 223 E N 4.852 125.028 120.200 -0.039 0.000 2.290 223 E HA 0.121 4.471 4.350 -0.000 0.000 0.277 223 E C -2.041 174.649 176.600 0.149 0.000 1.035 223 E CA -1.768 54.672 56.400 0.067 0.000 0.873 223 E CB 0.791 30.546 29.700 0.093 0.000 1.029 223 E HN 0.378 nan 8.360 nan 0.000 0.419 224 P HA 0.083 nan 4.420 nan 0.000 0.269 224 P C -0.290 177.081 177.300 0.119 0.000 1.209 224 P CA 0.113 63.289 63.100 0.127 0.000 0.776 224 P CB 1.062 32.823 31.700 0.102 0.000 0.876 225 R N 1.863 122.424 120.500 0.102 0.000 2.782 225 R HA 0.505 4.845 4.340 -0.000 0.000 0.258 225 R C -1.900 174.432 176.300 0.055 0.000 1.055 225 R CA -2.087 54.044 56.100 0.051 0.000 1.065 225 R CB 0.206 30.497 30.300 -0.015 0.000 1.172 225 R HN 0.438 nan 8.270 nan 0.000 0.510 226 P HA -0.060 nan 4.420 nan 0.000 0.264 226 P C -0.457 176.890 177.300 0.079 0.000 1.183 226 P CA 0.439 63.573 63.100 0.056 0.000 0.763 226 P CB 0.511 32.236 31.700 0.041 0.000 0.807 227 L N 5.173 126.452 121.223 0.094 0.000 2.461 227 L HA 0.188 4.528 4.340 -0.000 0.000 0.272 227 L C -1.146 175.801 176.870 0.129 0.000 1.197 227 L CA -1.628 53.283 54.840 0.118 0.000 0.836 227 L CB -0.045 42.076 42.059 0.104 0.000 1.105 227 L HN 0.351 nan 8.230 nan 0.000 0.477 228 P HA 0.117 nan 4.420 nan 0.000 0.277 228 P C -1.367 175.995 177.300 0.103 0.000 1.276 228 P CA -0.568 62.613 63.100 0.136 0.000 0.788 228 P CB 0.898 32.687 31.700 0.149 0.000 1.114 229 K N 0.415 120.840 120.400 0.041 0.000 2.345 229 K HA 0.397 4.717 4.320 -0.000 0.000 0.255 229 K C -0.936 175.600 176.600 -0.106 0.000 0.934 229 K CA -0.940 55.354 56.287 0.012 0.000 0.801 229 K CB 0.995 33.504 32.500 0.016 0.000 1.137 229 K HN 0.273 nan 8.250 nan 0.000 0.424 230 L N 5.600 126.708 121.223 -0.193 0.000 2.349 230 L HA 0.391 4.731 4.340 -0.000 0.000 0.275 230 L C -1.026 175.702 176.870 -0.237 0.000 1.115 230 L CA -0.091 54.504 54.840 -0.409 0.000 0.820 230 L CB 0.706 42.300 42.059 -0.773 0.000 1.135 230 L HN 0.533 nan 8.230 nan 0.000 0.445 231 I N 6.843 127.296 120.570 -0.196 0.000 2.436 231 I HA 0.332 4.502 4.170 -0.000 0.000 0.289 231 I C -0.337 175.723 176.117 -0.095 0.000 1.010 231 I CA -0.348 60.886 61.300 -0.111 0.000 1.098 231 I CB 1.600 39.544 38.000 -0.094 0.000 1.266 231 I HN 0.549 nan 8.210 nan 0.000 0.434 232 I N 6.576 127.111 120.570 -0.060 0.000 2.330 232 I HA 0.234 4.404 4.170 -0.000 0.000 0.286 232 I C 1.248 177.304 176.117 -0.102 0.000 1.025 232 I CA -0.611 60.638 61.300 -0.084 0.000 1.197 232 I CB 1.150 39.166 38.000 0.027 0.000 1.358 232 I HN 0.400 nan 8.210 nan 0.000 0.467 233 K N 4.889 125.196 120.400 -0.155 0.000 2.439 233 K HA 0.055 4.375 4.320 -0.000 0.000 0.197 233 K C 0.690 177.220 176.600 -0.116 0.000 1.041 233 K CA 0.637 56.850 56.287 -0.122 0.000 0.970 233 K CB 0.001 32.424 32.500 -0.129 0.000 0.773 233 K HN 0.540 nan 8.250 nan 0.000 0.479 234 R N 0.392 120.806 120.500 -0.143 0.000 2.707 234 R HA 0.214 4.554 4.340 -0.000 0.000 0.272 234 R C -1.446 174.769 176.300 -0.142 0.000 1.011 234 R CA -0.690 55.327 56.100 -0.139 0.000 0.893 234 R CB 1.322 31.521 30.300 -0.168 0.000 1.233 234 R HN -0.288 nan 8.270 nan 0.000 0.464 235 K N 3.329 123.649 120.400 -0.133 0.000 2.419 235 K HA 0.394 4.714 4.320 -0.000 0.000 0.244 235 K C -2.518 173.957 176.600 -0.207 0.000 1.045 235 K CA -1.883 54.325 56.287 -0.132 0.000 1.004 235 K CB 1.143 33.603 32.500 -0.065 0.000 1.376 235 K HN 0.283 nan 8.250 nan 0.000 0.460 236 P HA 0.105 nan 4.420 nan 0.000 0.270 236 P C 0.489 177.648 177.300 -0.234 0.000 1.223 236 P CA 0.064 62.923 63.100 -0.402 0.000 0.785 236 P CB 0.905 32.117 31.700 -0.813 0.000 0.923 237 E N -0.110 120.001 120.200 -0.149 0.000 2.347 237 E HA 0.055 4.405 4.350 -0.000 0.000 0.196 237 E C 0.880 177.450 176.600 -0.050 0.000 1.008 237 E CA 1.229 57.585 56.400 -0.075 0.000 0.852 237 E CB -0.264 29.412 29.700 -0.040 0.000 0.783 237 E HN 0.598 nan 8.360 nan 0.000 0.505 238 S N -2.505 113.155 115.700 -0.067 0.000 2.615 238 S HA 0.431 4.901 4.470 -0.000 0.000 0.269 238 S C 0.401 174.980 174.600 -0.034 0.000 1.161 238 S CA -0.019 58.163 58.200 -0.031 0.000 0.817 238 S CB 0.765 63.997 63.200 0.053 0.000 1.131 238 S HN 0.412 nan 8.310 nan 0.000 0.467 239 I N 0.532 121.025 120.570 -0.129 0.000 2.700 239 I HA 0.201 4.371 4.170 -0.000 0.000 0.261 239 I C 0.593 176.652 176.117 -0.097 0.000 1.219 239 I CA 1.019 62.264 61.300 -0.091 0.000 1.463 239 I CB -0.653 37.108 38.000 -0.399 0.000 1.092 239 I HN 0.635 nan 8.210 nan 0.000 0.452 240 F N -0.351 119.718 119.950 0.198 0.000 2.727 240 F HA 0.199 4.726 4.527 -0.000 0.000 0.302 240 F C 1.348 177.226 175.800 0.130 0.000 1.097 240 F CA -0.068 58.030 58.000 0.164 0.000 1.330 240 F CB -0.342 38.720 39.000 0.105 0.000 1.084 240 F HN 0.058 nan 8.300 nan 0.000 0.578 241 D N -1.200 119.317 120.400 0.196 0.000 2.424 241 D HA 0.035 4.675 4.640 -0.000 0.000 0.220 241 D C -0.071 176.207 176.300 -0.037 0.000 1.150 241 D CA 0.093 54.130 54.000 0.060 0.000 0.831 241 D CB -0.091 40.691 40.800 -0.030 0.000 0.981 241 D HN 0.132 nan 8.370 nan 0.000 0.500 242 Y N 1.061 121.413 120.300 0.086 0.000 2.326 242 Y HA 0.280 4.830 4.550 -0.000 0.000 0.333 242 Y C 1.212 177.165 175.900 0.088 0.000 1.240 242 Y CA 0.076 58.214 58.100 0.062 0.000 1.365 242 Y CB 0.843 39.410 38.460 0.178 0.000 1.289 242 Y HN -0.381 nan 8.280 nan 0.000 0.548 243 R N 1.211 121.806 120.500 0.159 0.000 2.807 243 R HA 0.236 4.576 4.340 -0.000 0.000 0.276 243 R C 0.266 176.681 176.300 0.192 0.000 0.979 243 R CA -0.814 55.389 56.100 0.171 0.000 0.928 243 R CB 1.034 31.381 30.300 0.079 0.000 1.191 243 R HN 0.683 nan 8.270 nan 0.000 0.471 244 F N 2.916 122.949 119.950 0.138 0.000 2.091 244 F HA -0.251 4.276 4.527 -0.000 0.000 0.299 244 F C 2.231 178.061 175.800 0.051 0.000 1.103 244 F CA 2.216 60.269 58.000 0.089 0.000 1.228 244 F CB 0.195 39.176 39.000 -0.031 0.000 0.984 244 F HN 0.641 nan 8.300 nan 0.000 0.477 245 E N -0.462 119.790 120.200 0.087 0.000 2.463 245 E HA -0.210 4.140 4.350 -0.000 0.000 0.201 245 E C 1.110 177.579 176.600 -0.218 0.000 1.045 245 E CA 1.271 57.641 56.400 -0.049 0.000 0.872 245 E CB -0.812 28.919 29.700 0.051 0.000 0.797 245 E HN 0.468 nan 8.360 nan 0.000 0.538 246 D N 0.263 120.436 120.400 -0.378 0.000 2.312 246 D HA 0.004 4.644 4.640 -0.000 0.000 0.211 246 D C -0.186 175.668 176.300 -0.743 0.000 0.964 246 D CA 0.558 54.203 54.000 -0.592 0.000 0.877 246 D CB -0.123 40.209 40.800 -0.781 0.000 0.924 246 D HN 0.174 nan 8.370 nan 0.000 0.515 247 F N 0.418 120.214 119.950 -0.257 0.000 2.443 247 F HA 0.498 5.025 4.527 -0.000 0.000 0.335 247 F C 0.566 176.153 175.800 -0.354 0.000 1.104 247 F CA -1.034 56.770 58.000 -0.328 0.000 1.013 247 F CB 1.573 40.320 39.000 -0.422 0.000 1.136 247 F HN -0.392 nan 8.300 nan 0.000 0.470 248 E N 2.129 122.247 120.200 -0.137 0.000 2.356 248 E HA 0.631 4.981 4.350 -0.000 0.000 0.275 248 E C -2.025 174.452 176.600 -0.205 0.000 0.904 248 E CA -0.779 55.522 56.400 -0.166 0.000 0.757 248 E CB 2.172 31.798 29.700 -0.123 0.000 1.232 248 E HN 0.491 nan 8.360 nan 0.000 0.442 249 I N 2.121 122.575 120.570 -0.193 0.000 2.433 249 I HA 0.420 4.590 4.170 -0.000 0.000 0.292 249 I C -1.024 175.040 176.117 -0.088 0.000 1.001 249 I CA -0.217 60.962 61.300 -0.202 0.000 1.119 249 I CB 1.312 39.152 38.000 -0.267 0.000 1.289 249 I HN 0.516 nan 8.210 nan 0.000 0.438 250 E N 4.928 125.093 120.200 -0.059 0.000 2.212 250 E HA 0.572 4.922 4.350 -0.000 0.000 0.268 250 E C 0.154 176.774 176.600 0.034 0.000 0.902 250 E CA -0.467 55.928 56.400 -0.008 0.000 0.779 250 E CB 1.590 31.279 29.700 -0.017 0.000 1.172 250 E HN 0.914 nan 8.360 nan 0.000 0.409 251 G N 2.036 110.865 108.800 0.048 0.000 2.198 251 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.257 251 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.257 251 G C -0.604 174.362 174.900 0.110 0.000 1.042 251 G CA 0.293 45.427 45.100 0.057 0.000 0.791 251 G HN 0.475 nan 8.290 nan 0.000 0.502 252 Y N 1.118 121.401 120.300 -0.029 0.000 2.425 252 Y HA 0.536 5.086 4.550 -0.000 0.000 0.347 252 Y C -0.055 175.821 175.900 -0.040 0.000 0.976 252 Y CA -1.630 56.450 58.100 -0.033 0.000 1.190 252 Y CB 1.360 39.794 38.460 -0.043 0.000 1.136 252 Y HN 0.141 nan 8.280 nan 0.000 0.517 253 D N 8.975 129.161 120.400 -0.358 0.000 2.502 253 D HA 0.307 4.947 4.640 -0.000 0.000 0.301 253 D C -2.978 173.032 176.300 -0.484 0.000 1.202 253 D CA -1.942 51.840 54.000 -0.364 0.000 0.878 253 D CB 0.825 41.511 40.800 -0.190 0.000 1.062 253 D HN 0.266 nan 8.370 nan 0.000 0.499 254 P HA 0.192 nan 4.420 nan 0.000 0.278 254 P C -0.061 177.055 177.300 -0.306 0.000 1.266 254 P CA -0.416 62.381 63.100 -0.506 0.000 0.807 254 P CB 1.291 32.594 31.700 -0.662 0.000 1.094 255 H N -0.230 118.752 119.070 -0.147 0.000 2.597 255 H HA 0.219 4.774 4.556 -0.000 0.000 0.370 255 H C -1.766 173.521 175.328 -0.068 0.000 1.281 255 H CA -0.982 55.020 56.048 -0.078 0.000 1.422 255 H CB -0.470 29.271 29.762 -0.035 0.000 1.524 255 H HN 0.280 nan 8.280 nan 0.000 0.607 256 P HA -0.026 nan 4.420 nan 0.000 0.268 256 P C 0.157 177.490 177.300 0.056 0.000 1.208 256 P CA 0.079 63.212 63.100 0.054 0.000 0.777 256 P CB 0.324 32.061 31.700 0.061 0.000 0.875 257 G N 1.905 110.731 108.800 0.042 0.000 2.594 257 G HA2 0.400 4.360 3.960 -0.000 0.000 0.243 257 G HA3 0.400 4.360 3.960 -0.000 0.000 0.243 257 G C -0.613 174.330 174.900 0.072 0.000 1.229 257 G CA -0.383 44.743 45.100 0.043 0.000 0.843 257 G HN 0.420 nan 8.290 nan 0.000 0.578 258 I N 0.814 121.437 120.570 0.088 0.000 2.447 258 I HA 0.233 4.403 4.170 -0.000 0.000 0.287 258 I C 0.041 176.264 176.117 0.176 0.000 1.023 258 I CA -0.761 60.635 61.300 0.159 0.000 1.083 258 I CB 2.179 40.350 38.000 0.286 0.000 1.245 258 I HN 0.381 nan 8.210 nan 0.000 0.434 259 K N 4.256 124.746 120.400 0.149 0.000 2.355 259 K HA 0.530 4.850 4.320 -0.000 0.000 0.270 259 K C -0.013 176.706 176.600 0.200 0.000 1.003 259 K CA -0.323 56.046 56.287 0.137 0.000 0.957 259 K CB 0.829 33.387 32.500 0.097 0.000 0.939 259 K HN 0.691 nan 8.250 nan 0.000 0.482 260 A N 4.294 127.220 122.820 0.177 0.000 2.508 260 A HA 0.300 4.620 4.320 -0.000 0.000 0.336 260 A C -2.258 175.448 177.584 0.204 0.000 1.360 260 A CA -1.551 50.592 52.037 0.177 0.000 0.841 260 A CB 0.002 19.094 19.000 0.154 0.000 1.136 260 A HN 0.474 nan 8.150 nan 0.000 0.489 261 P HA 0.345 nan 4.420 nan 0.000 0.271 261 P C -0.302 177.122 177.300 0.206 0.000 1.216 261 P CA 0.125 63.332 63.100 0.178 0.000 0.771 261 P CB 1.341 33.118 31.700 0.128 0.000 0.864 262 V N -0.456 119.508 119.914 0.082 0.000 2.735 262 V HA 0.847 4.967 4.120 -0.000 0.000 0.310 262 V C -0.162 175.903 176.094 -0.048 0.000 1.061 262 V CA -1.327 60.968 62.300 -0.009 0.000 0.913 262 V CB 1.442 33.263 31.823 -0.002 0.000 1.005 262 V HN 0.723 nan 8.190 nan 0.000 0.428 263 A N 4.845 127.606 122.820 -0.099 0.000 2.304 263 A HA 0.917 5.237 4.320 -0.000 0.000 0.271 263 A C 0.019 177.569 177.584 -0.057 0.000 1.091 263 A CA -0.360 51.636 52.037 -0.068 0.000 0.812 263 A CB 0.504 19.460 19.000 -0.073 0.000 1.056 263 A HN 1.621 nan 8.150 nan 0.000 0.489 264 I N 0.000 120.547 120.570 -0.038 0.000 2.984 264 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 264 I CA 0.000 61.280 61.300 -0.033 0.000 1.566 264 I CB 0.000 37.975 38.000 -0.041 0.000 1.214 264 I HN 0.000 nan 8.210 nan 0.000 0.494