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 1evf_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 ALAPXHAFFQ DATA SEQUENCE FYVADGKLSC QLYQRTXDVF 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 0.000 176.649 176.600 0.082 0.000 0.988 2 K CA 0.000 56.341 56.287 0.089 0.000 0.838 2 K CB 0.000 32.534 32.500 0.057 0.000 1.064 3 Q N 0.187 120.043 119.800 0.092 0.000 2.096 3 Q HA -0.136 4.204 4.340 -0.000 0.000 0.204 3 Q C 1.701 177.770 176.000 0.114 0.000 0.982 3 Q CA 2.267 58.093 55.803 0.038 0.000 0.850 3 Q CB -0.378 28.265 28.738 -0.159 0.000 0.901 3 Q HN 0.423 nan 8.270 nan 0.000 0.422 4 Y N 0.695 121.042 120.300 0.078 0.000 2.163 4 Y HA -0.150 4.400 4.550 -0.000 0.000 0.288 4 Y C 1.625 177.510 175.900 -0.025 0.000 1.136 4 Y CA 1.329 59.436 58.100 0.011 0.000 1.147 4 Y CB -0.093 38.371 38.460 0.008 0.000 0.987 4 Y HN 0.027 nan 8.280 nan 0.000 0.509 5 L N -0.145 121.084 121.223 0.010 0.000 2.141 5 L HA -0.186 4.153 4.340 -0.000 0.000 0.209 5 L C 2.277 179.077 176.870 -0.117 0.000 1.094 5 L CA 1.592 56.382 54.840 -0.082 0.000 0.763 5 L CB -0.541 41.535 42.059 0.028 0.000 0.908 5 L HN 0.256 nan 8.230 nan 0.000 0.437 6 E N 0.006 120.166 120.200 -0.067 0.000 2.150 6 E HA -0.232 4.118 4.350 -0.000 0.000 0.193 6 E C 2.069 178.599 176.600 -0.117 0.000 0.985 6 E CA 0.864 57.229 56.400 -0.059 0.000 0.814 6 E CB -0.041 29.652 29.700 -0.012 0.000 0.752 6 E HN 0.259 nan 8.360 nan 0.000 0.466 7 L N 0.542 121.647 121.223 -0.197 0.000 2.056 7 L HA -0.125 4.215 4.340 -0.000 0.000 0.207 7 L C 2.056 178.726 176.870 -0.333 0.000 1.078 7 L CA 1.620 56.248 54.840 -0.353 0.000 0.749 7 L CB -0.300 41.484 42.059 -0.458 0.000 0.901 7 L HN 0.121 nan 8.230 nan 0.000 0.433 8 M N -1.047 118.331 119.600 -0.370 0.000 2.082 8 M HA -0.272 4.208 4.480 -0.000 0.000 0.258 8 M C 2.364 178.550 176.300 -0.190 0.000 1.069 8 M CA 2.149 57.268 55.300 -0.302 0.000 1.102 8 M CB -0.517 31.895 32.600 -0.313 0.000 1.336 8 M HN 0.336 nan 8.290 nan 0.000 0.404 9 Q N 0.824 120.535 119.800 -0.149 0.000 2.124 9 Q HA -0.171 4.169 4.340 -0.000 0.000 0.202 9 Q C 1.840 177.793 176.000 -0.077 0.000 0.977 9 Q CA 1.795 57.544 55.803 -0.089 0.000 0.850 9 Q CB -0.211 28.494 28.738 -0.056 0.000 0.901 9 Q HN 0.387 nan 8.270 nan 0.000 0.429 10 K N -0.965 119.376 120.400 -0.098 0.000 2.057 10 K HA -0.103 4.217 4.320 -0.000 0.000 0.207 10 K C 1.775 178.330 176.600 -0.075 0.000 1.049 10 K CA 1.417 57.658 56.287 -0.076 0.000 0.931 10 K CB -0.018 32.426 32.500 -0.093 0.000 0.714 10 K HN 0.151 nan 8.250 nan 0.000 0.440 11 V N 1.826 121.673 119.914 -0.111 0.000 2.343 11 V HA -0.243 3.877 4.120 -0.000 0.000 0.247 11 V C 2.326 178.388 176.094 -0.053 0.000 1.051 11 V CA 1.492 63.744 62.300 -0.080 0.000 1.036 11 V CB -0.352 31.411 31.823 -0.101 0.000 0.654 11 V HN 0.325 nan 8.190 nan 0.000 0.451 12 L N -0.220 120.964 121.223 -0.064 0.000 2.017 12 L HA -0.169 4.171 4.340 -0.000 0.000 0.208 12 L C 2.372 179.236 176.870 -0.010 0.000 1.073 12 L CA 1.652 56.469 54.840 -0.039 0.000 0.745 12 L CB -0.671 41.359 42.059 -0.047 0.000 0.894 12 L HN 0.353 nan 8.230 nan 0.000 0.432 13 D N -0.300 120.092 120.400 -0.013 0.000 2.162 13 D HA -0.125 4.515 4.640 -0.000 0.000 0.203 13 D C 1.769 178.070 176.300 0.002 0.000 0.967 13 D CA 1.173 55.172 54.000 -0.001 0.000 0.840 13 D CB 0.117 40.916 40.800 -0.002 0.000 0.972 13 D HN 0.437 nan 8.370 nan 0.000 0.482 14 E N 0.064 120.263 120.200 -0.002 0.000 2.490 14 E HA 0.217 4.567 4.350 -0.000 0.000 0.209 14 E C 1.053 177.660 176.600 0.012 0.000 0.971 14 E CA -0.230 56.174 56.400 0.007 0.000 0.988 14 E CB 0.891 30.598 29.700 0.012 0.000 1.029 14 E HN 0.010 nan 8.360 nan 0.000 0.496 15 G N 1.215 110.017 108.800 0.004 0.000 2.484 15 G HA2 0.076 4.035 3.960 -0.000 0.000 0.235 15 G HA3 0.076 4.035 3.960 -0.000 0.000 0.235 15 G C -0.236 174.671 174.900 0.012 0.000 1.282 15 G CA 0.057 45.163 45.100 0.011 0.000 0.857 15 G HN -0.040 nan 8.290 nan 0.000 0.571 16 T N 0.131 114.695 114.554 0.016 0.000 2.867 16 T HA 0.417 4.767 4.350 -0.000 0.000 0.282 16 T C 0.083 174.783 174.700 0.001 0.000 1.000 16 T CA -0.476 61.630 62.100 0.010 0.000 1.042 16 T CB 1.357 70.232 68.868 0.011 0.000 0.973 16 T HN 0.539 nan 8.240 nan 0.000 0.465 17 Q N 3.096 122.896 119.800 -0.001 0.000 2.286 17 Q HA 0.496 4.836 4.340 -0.000 0.000 0.257 17 Q C -0.101 175.892 176.000 -0.011 0.000 0.941 17 Q CA 0.238 56.037 55.803 -0.006 0.000 0.912 17 Q CB 0.454 29.191 28.738 -0.001 0.000 1.192 17 Q HN 0.827 nan 8.270 nan 0.000 0.410 18 K N 1.808 122.196 120.400 -0.019 0.000 1.791 18 K HA 0.546 4.866 4.320 -0.000 0.000 0.260 18 K C -0.882 175.704 176.600 -0.024 0.000 0.699 18 K CA -0.917 55.356 56.287 -0.023 0.000 0.474 18 K CB 0.599 33.080 32.500 -0.032 0.000 2.095 18 K HN 0.461 nan 8.250 nan 0.000 0.693 19 N N 0.213 118.894 118.700 -0.031 0.000 2.732 19 N HA 0.199 4.939 4.740 -0.000 0.000 0.259 19 N C -1.392 174.097 175.510 -0.035 0.000 1.402 19 N CA -0.343 52.698 53.050 -0.015 0.000 0.829 19 N CB 1.790 40.279 38.487 0.004 0.000 1.495 19 N HN 0.724 nan 8.380 nan 0.000 0.511 20 D N 0.017 120.423 120.400 0.011 0.000 2.463 20 D HA 0.095 4.735 4.640 -0.000 0.000 0.247 20 D C 0.249 176.577 176.300 0.045 0.000 1.240 20 D CA -0.247 53.761 54.000 0.013 0.000 1.151 20 D CB 0.392 41.279 40.800 0.145 0.000 1.180 20 D HN 0.281 nan 8.370 nan 0.000 0.532 21 R N -0.267 120.284 120.500 0.084 0.000 2.845 21 R HA 0.081 4.421 4.340 -0.000 0.000 0.220 21 R C -0.621 175.713 176.300 0.057 0.000 1.528 21 R CA 0.327 56.474 56.100 0.078 0.000 1.374 21 R CB -1.192 29.173 30.300 0.107 0.000 1.104 21 R HN 0.404 nan 8.270 nan 0.000 0.510 22 T N -1.563 113.018 114.554 0.046 0.000 1.884 22 T HA -0.122 4.228 4.350 -0.000 0.000 0.603 22 T C 0.201 174.920 174.700 0.031 0.000 0.914 22 T CA 0.722 62.842 62.100 0.032 0.000 3.205 22 T CB -0.902 67.981 68.868 0.025 0.000 1.886 22 T HN 0.736 nan 8.240 nan 0.000 0.439 23 G N 2.396 111.216 108.800 0.033 0.000 2.445 23 G HA2 0.379 4.339 3.960 -0.000 0.000 0.104 23 G HA3 0.379 4.339 3.960 -0.000 0.000 0.104 23 G C -0.387 174.530 174.900 0.028 0.000 0.958 23 G CA 0.119 45.230 45.100 0.019 0.000 1.324 23 G HN 0.807 nan 8.290 nan 0.000 0.549 24 T N 1.823 116.405 114.554 0.046 0.000 2.856 24 T HA 0.562 4.912 4.350 -0.000 0.000 0.292 24 T C 0.828 175.626 174.700 0.164 0.000 0.980 24 T CA 0.472 62.620 62.100 0.080 0.000 1.091 24 T CB 1.218 70.101 68.868 0.024 0.000 0.936 24 T HN 0.879 nan 8.240 nan 0.000 0.503 25 G N 1.914 110.773 108.800 0.098 0.000 2.636 25 G HA2 0.511 4.471 3.960 -0.000 0.000 0.246 25 G HA3 0.511 4.471 3.960 -0.000 0.000 0.246 25 G C 0.059 174.990 174.900 0.052 0.000 1.216 25 G CA -0.383 44.752 45.100 0.059 0.000 0.854 25 G HN 0.892 nan 8.290 nan 0.000 0.572 26 T N -2.280 112.252 114.554 -0.036 0.000 2.841 26 T HA 0.632 4.982 4.350 -0.000 0.000 0.296 26 T C -0.760 173.905 174.700 -0.060 0.000 1.166 26 T CA -0.927 61.106 62.100 -0.112 0.000 1.007 26 T CB 1.545 70.231 68.868 -0.303 0.000 1.253 26 T HN 0.358 nan 8.240 nan 0.000 0.511 27 L N 2.384 123.582 121.223 -0.043 0.000 2.313 27 L HA 0.726 5.066 4.340 -0.000 0.000 0.283 27 L C -0.102 176.774 176.870 0.010 0.000 1.013 27 L CA -0.655 54.177 54.840 -0.014 0.000 0.816 27 L CB 1.805 43.856 42.059 -0.012 0.000 1.236 27 L HN 1.097 nan 8.230 nan 0.000 0.419 28 S N 4.105 119.820 115.700 0.025 0.000 2.564 28 S HA 0.803 5.273 4.470 -0.000 0.000 0.274 28 S C -0.740 173.907 174.600 0.078 0.000 1.124 28 S CA -0.821 57.422 58.200 0.073 0.000 0.869 28 S CB 2.336 65.592 63.200 0.093 0.000 1.105 28 S HN 0.552 nan 8.310 nan 0.000 0.472 29 I N -1.314 119.319 120.570 0.105 0.000 3.002 29 I HA 0.864 5.034 4.170 -0.000 0.000 0.310 29 I C -1.616 174.634 176.117 0.222 0.000 1.087 29 I CA -1.280 60.093 61.300 0.123 0.000 1.017 29 I CB 1.969 40.009 38.000 0.066 0.000 1.226 29 I HN 0.648 nan 8.210 nan 0.000 0.443 30 F N 2.582 122.558 119.950 0.043 0.000 2.507 30 F HA 0.762 5.289 4.527 -0.000 0.000 0.328 30 F C 0.198 176.024 175.800 0.043 0.000 1.136 30 F CA -0.221 57.805 58.000 0.042 0.000 0.930 30 F CB 1.321 40.339 39.000 0.030 0.000 1.166 30 F HN 0.969 nan 8.300 nan 0.000 0.436 31 G N 4.104 112.568 108.800 -0.560 0.000 3.439 31 G HA2 0.128 4.088 3.960 -0.000 0.000 0.684 31 G HA3 0.128 4.088 3.960 -0.000 0.000 0.684 31 G C -1.716 173.123 174.900 -0.101 0.000 1.005 31 G CA -0.248 44.575 45.100 -0.461 0.000 0.837 31 G HN 1.353 nan 8.290 nan 0.000 0.470 32 H N 0.759 119.715 119.070 -0.190 0.000 3.042 32 H HA 0.792 5.348 4.556 -0.000 0.000 0.346 32 H C -0.764 174.542 175.328 -0.036 0.000 1.294 32 H CA -0.290 55.733 56.048 -0.042 0.000 1.141 32 H CB 2.067 31.892 29.762 0.104 0.000 1.872 32 H HN 0.787 nan 8.280 nan 0.000 0.541 33 Q N 3.836 123.260 119.800 -0.628 0.000 2.320 33 Q HA 0.540 4.880 4.340 -0.000 0.000 0.272 33 Q C -1.701 174.060 176.000 -0.399 0.000 1.023 33 Q CA -0.916 54.685 55.803 -0.336 0.000 0.855 33 Q CB 1.940 30.510 28.738 -0.280 0.000 1.367 33 Q HN 0.743 nan 8.270 nan 0.000 0.406 34 M N 1.130 120.639 119.600 -0.151 0.000 2.575 34 M HA 0.674 5.154 4.480 -0.000 0.000 0.284 34 M C -1.605 174.494 176.300 -0.335 0.000 1.253 34 M CA -1.051 54.100 55.300 -0.249 0.000 0.861 34 M CB 2.756 35.240 32.600 -0.193 0.000 1.733 34 M HN 0.564 nan 8.290 nan 0.000 0.462 35 R N 1.204 121.410 120.500 -0.492 0.000 2.686 35 R HA 0.753 5.093 4.340 -0.000 0.000 0.286 35 R C -2.298 173.648 176.300 -0.591 0.000 0.969 35 R CA -0.428 55.428 56.100 -0.406 0.000 0.898 35 R CB 1.867 32.032 30.300 -0.226 0.000 1.183 35 R HN 0.771 nan 8.270 nan 0.000 0.456 36 F N 2.751 122.711 119.950 0.018 0.000 2.445 36 F HA 0.291 4.818 4.527 -0.000 0.000 0.348 36 F C 0.297 176.136 175.800 0.066 0.000 1.125 36 F CA -0.958 57.077 58.000 0.058 0.000 0.983 36 F CB 1.517 40.584 39.000 0.113 0.000 1.198 36 F HN 0.375 nan 8.300 nan 0.000 0.436 37 N N 4.368 123.168 118.700 0.167 0.000 2.399 37 N HA 0.114 4.854 4.740 -0.000 0.000 0.259 37 N C 0.824 176.427 175.510 0.155 0.000 1.160 37 N CA 0.180 53.306 53.050 0.128 0.000 0.946 37 N CB 0.722 39.257 38.487 0.080 0.000 1.156 37 N HN 0.755 nan 8.380 nan 0.000 0.489 38 L N 2.152 123.467 121.223 0.153 0.000 2.450 38 L HA -0.112 4.228 4.340 -0.000 0.000 0.224 38 L C 1.904 178.865 176.870 0.152 0.000 1.149 38 L CA 0.653 55.583 54.840 0.151 0.000 0.816 38 L CB -0.142 41.972 42.059 0.091 0.000 0.932 38 L HN 0.516 nan 8.230 nan 0.000 0.449 39 Q N -0.269 119.600 119.800 0.115 0.000 2.378 39 Q HA -0.112 4.228 4.340 -0.000 0.000 0.205 39 Q C 0.992 177.056 176.000 0.106 0.000 0.954 39 Q CA 0.876 56.742 55.803 0.105 0.000 0.901 39 Q CB 0.041 28.826 28.738 0.078 0.000 0.981 39 Q HN 0.543 nan 8.270 nan 0.000 0.483 40 D N -0.033 120.433 120.400 0.110 0.000 2.340 40 D HA 0.179 4.819 4.640 -0.000 0.000 0.220 40 D C 0.696 177.063 176.300 0.112 0.000 1.039 40 D CA 0.648 54.708 54.000 0.100 0.000 0.866 40 D CB 0.805 41.662 40.800 0.095 0.000 0.913 40 D HN 0.227 nan 8.370 nan 0.000 0.523 41 G N 0.373 109.255 108.800 0.137 0.000 2.326 41 G HA2 -0.026 3.934 3.960 -0.000 0.000 0.413 41 G HA3 -0.026 3.934 3.960 -0.000 0.000 0.413 41 G C -1.470 173.528 174.900 0.163 0.000 1.444 41 G CA -1.173 44.015 45.100 0.147 0.000 1.002 41 G HN 0.014 nan 8.290 nan 0.000 0.649 42 F N 3.496 123.455 119.950 0.014 0.000 2.472 42 F HA 0.519 5.046 4.527 -0.000 0.000 0.364 42 F C -1.089 174.662 175.800 -0.083 0.000 1.090 42 F CA -1.972 56.000 58.000 -0.048 0.000 1.188 42 F CB 1.294 40.200 39.000 -0.157 0.000 1.105 42 F HN 0.207 nan 8.300 nan 0.000 0.536 43 P HA -0.002 nan 4.420 nan 0.000 0.235 43 P C -0.813 176.154 177.300 -0.555 0.000 1.720 43 P CA 0.121 62.887 63.100 -0.557 0.000 1.003 43 P CB 0.015 31.255 31.700 -0.767 0.000 1.968 44 L N 3.028 124.089 121.223 -0.270 0.000 2.280 44 L HA 0.235 4.575 4.340 -0.000 0.000 0.287 44 L C -0.036 176.777 176.870 -0.094 0.000 1.023 44 L CA -0.790 53.925 54.840 -0.208 0.000 0.819 44 L CB 1.561 43.502 42.059 -0.197 0.000 1.212 44 L HN -0.147 nan 8.230 nan 0.000 0.420 45 V N 4.421 124.230 119.914 -0.175 0.000 2.681 45 V HA -0.050 4.070 4.120 -0.000 0.000 0.306 45 V C 1.526 177.676 176.094 0.093 0.000 1.077 45 V CA 1.371 63.596 62.300 -0.126 0.000 1.224 45 V CB 0.596 32.212 31.823 -0.346 0.000 0.879 45 V HN 1.015 nan 8.190 nan 0.000 0.494 46 T N -1.031 113.584 114.554 0.101 0.000 2.990 46 T HA -0.042 4.308 4.350 -0.000 0.000 0.250 46 T C 1.359 176.143 174.700 0.140 0.000 1.041 46 T CA 0.482 62.643 62.100 0.102 0.000 1.010 46 T CB -0.066 68.851 68.868 0.082 0.000 1.003 46 T HN 0.774 nan 8.240 nan 0.000 0.499 47 T N 0.566 115.194 114.554 0.124 0.000 3.215 47 T HA 0.208 4.558 4.350 -0.000 0.000 0.254 47 T C 0.337 175.074 174.700 0.062 0.000 1.149 47 T CA -0.166 61.990 62.100 0.093 0.000 1.042 47 T CB -0.697 68.184 68.868 0.023 0.000 0.966 47 T HN 0.824 nan 8.240 nan 0.000 0.534 48 K N -0.458 119.976 120.400 0.057 0.000 2.589 48 K HA 0.443 4.763 4.320 -0.000 0.000 0.265 48 K C -0.777 175.823 176.600 -0.000 0.000 0.935 48 K CA -1.153 55.151 56.287 0.028 0.000 0.850 48 K CB 1.688 34.181 32.500 -0.013 0.000 1.372 48 K HN 0.048 nan 8.250 nan 0.000 0.420 52 L N 0.771 121.973 121.223 -0.035 0.000 2.585 52 L HA 0.181 4.521 4.340 -0.000 0.000 0.226 52 L C 2.592 179.435 176.870 -0.045 0.000 1.113 52 L CA 0.203 54.948 54.840 -0.158 0.000 0.876 52 L CB -0.009 41.885 42.059 -0.276 0.000 1.072 52 L HN 0.435 nan 8.230 nan 0.000 0.468 53 R N 0.481 121.055 120.500 0.123 0.000 2.115 53 R HA -0.213 4.127 4.340 -0.000 0.000 0.239 53 R C 2.312 178.780 176.300 0.280 0.000 1.133 53 R CA 2.367 58.650 56.100 0.306 0.000 0.935 53 R CB -0.152 30.288 30.300 0.233 0.000 0.853 53 R HN 0.168 nan 8.270 nan 0.000 0.433 54 S N 0.277 116.097 115.700 0.200 0.000 2.383 54 S HA -0.080 4.390 4.470 -0.000 0.000 0.227 54 S C 1.910 176.629 174.600 0.198 0.000 1.026 54 S CA 1.293 59.642 58.200 0.248 0.000 0.981 54 S CB -0.194 63.200 63.200 0.324 0.000 0.818 54 S HN 0.296 nan 8.310 nan 0.000 0.472 55 I N 1.373 121.867 120.570 -0.126 0.000 2.163 55 I HA -0.231 3.939 4.170 -0.000 0.000 0.243 55 I C 2.044 178.050 176.117 -0.186 0.000 1.085 55 I CA 1.353 62.382 61.300 -0.452 0.000 1.347 55 I CB -0.443 37.086 38.000 -0.785 0.000 1.044 55 I HN 0.262 nan 8.210 nan 0.000 0.408 56 I N -0.257 120.221 120.570 -0.153 0.000 2.142 56 I HA -0.326 3.844 4.170 -0.000 0.000 0.240 56 I C 2.677 178.832 176.117 0.063 0.000 1.078 56 I CA 1.367 62.573 61.300 -0.157 0.000 1.343 56 I CB -0.764 37.110 38.000 -0.210 0.000 1.046 56 I HN 0.301 nan 8.210 nan 0.000 0.405 57 H N 0.450 119.672 119.070 0.254 0.000 2.352 57 H HA -0.208 4.348 4.556 -0.000 0.000 0.299 57 H C 2.136 177.618 175.328 0.257 0.000 1.097 57 H CA 1.770 57.999 56.048 0.302 0.000 1.311 57 H CB -0.280 29.546 29.762 0.107 0.000 1.377 57 H HN 0.446 nan 8.280 nan 0.000 0.504 58 E N 0.411 120.749 120.200 0.230 0.000 2.077 58 E HA -0.154 4.196 4.350 -0.000 0.000 0.193 58 E C 2.244 178.718 176.600 -0.211 0.000 0.989 58 E CA 0.696 57.119 56.400 0.038 0.000 0.800 58 E CB -0.018 29.718 29.700 0.060 0.000 0.746 58 E HN 0.152 nan 8.360 nan 0.000 0.452 59 L N 0.974 122.137 121.223 -0.101 0.000 2.056 59 L HA -0.139 4.201 4.340 -0.000 0.000 0.207 59 L C 2.180 179.135 176.870 0.142 0.000 1.078 59 L CA 1.477 56.313 54.840 -0.007 0.000 0.749 59 L CB -0.426 41.612 42.059 -0.035 0.000 0.901 59 L HN 0.209 nan 8.230 nan 0.000 0.433 60 L N -2.160 119.169 121.223 0.177 0.000 2.083 60 L HA -0.230 4.110 4.340 -0.000 0.000 0.209 60 L C 2.378 179.359 176.870 0.185 0.000 1.083 60 L CA 1.475 56.444 54.840 0.216 0.000 0.752 60 L CB -0.799 41.416 42.059 0.260 0.000 0.899 60 L HN 0.511 nan 8.230 nan 0.000 0.433 61 W N 0.662 121.943 121.300 -0.031 0.000 2.381 61 W HA -0.198 4.462 4.660 -0.000 0.000 0.301 61 W C 2.253 178.787 176.519 0.026 0.000 1.205 61 W CA 1.126 58.426 57.345 -0.076 0.000 1.285 61 W CB -0.318 29.150 29.460 0.012 0.000 1.133 61 W HN -0.031 nan 8.180 nan 0.000 0.521 62 F N 0.653 120.575 119.950 -0.045 0.000 2.095 62 F HA -0.199 4.328 4.527 -0.000 0.000 0.298 62 F C 2.325 178.051 175.800 -0.123 0.000 1.104 62 F CA 1.480 59.239 58.000 -0.402 0.000 1.232 62 F CB -1.537 37.093 39.000 -0.617 0.000 0.987 62 F HN -0.155 nan 8.300 nan 0.000 0.475 63 L N -0.592 120.857 121.223 0.375 0.000 2.191 63 L HA -0.208 4.132 4.340 -0.000 0.000 0.212 63 L C 2.336 179.438 176.870 0.388 0.000 1.103 63 L CA 0.885 56.023 54.840 0.497 0.000 0.769 63 L CB -0.565 41.772 42.059 0.464 0.000 0.908 63 L HN 0.157 nan 8.230 nan 0.000 0.438 64 Q N -0.347 119.550 119.800 0.163 0.000 2.378 64 Q HA 0.005 4.345 4.340 -0.000 0.000 0.205 64 Q C 1.857 177.820 176.000 -0.062 0.000 0.954 64 Q CA 0.986 56.808 55.803 0.032 0.000 0.901 64 Q CB 0.186 28.903 28.738 -0.035 0.000 0.981 64 Q HN 0.584 nan 8.270 nan 0.000 0.483 65 G N 1.277 110.019 108.800 -0.097 0.000 2.179 65 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.260 65 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.260 65 G C -0.006 174.754 174.900 -0.233 0.000 0.977 65 G CA 0.411 45.425 45.100 -0.143 0.000 0.641 65 G HN 0.374 nan 8.290 nan 0.000 0.533 66 D N 1.092 121.333 120.400 -0.264 0.000 2.295 66 D HA 0.474 5.114 4.640 -0.000 0.000 0.248 66 D C 1.759 177.858 176.300 -0.334 0.000 1.154 66 D CA 0.556 54.438 54.000 -0.197 0.000 0.857 66 D CB 0.963 41.730 40.800 -0.055 0.000 1.117 66 D HN 0.265 nan 8.370 nan 0.000 0.468 67 T N 0.639 115.054 114.554 -0.231 0.000 3.188 67 T HA 0.053 4.403 4.350 -0.000 0.000 0.250 67 T C 0.726 175.508 174.700 0.136 0.000 1.077 67 T CA -0.658 61.314 62.100 -0.214 0.000 0.967 67 T CB -0.136 68.603 68.868 -0.215 0.000 1.006 67 T HN 0.224 nan 8.240 nan 0.000 0.552 68 N N 1.981 120.808 118.700 0.211 0.000 2.498 68 N HA 0.188 4.928 4.740 -0.000 0.000 0.287 68 N C 1.097 176.836 175.510 0.382 0.000 1.097 68 N CA -0.516 52.674 53.050 0.232 0.000 0.973 68 N CB 1.315 39.888 38.487 0.143 0.000 1.153 68 N HN 0.483 nan 8.380 nan 0.000 0.472 69 I N 0.825 121.520 120.570 0.208 0.000 3.550 69 I HA 0.099 4.269 4.170 -0.000 0.000 0.295 69 I C 1.637 177.766 176.117 0.019 0.000 1.291 69 I CA -0.006 61.308 61.300 0.023 0.000 1.298 69 I CB -0.218 37.766 38.000 -0.027 0.000 1.026 69 I HN 0.374 nan 8.210 nan 0.000 0.491 70 A N 2.054 124.941 122.820 0.111 0.000 1.884 70 A HA -0.315 4.005 4.320 -0.000 0.000 0.219 70 A C 2.287 179.932 177.584 0.102 0.000 1.197 70 A CA 2.266 54.369 52.037 0.111 0.000 0.637 70 A CB -1.247 17.829 19.000 0.127 0.000 0.827 70 A HN 0.697 nan 8.150 nan 0.000 0.450 71 Y N 0.632 120.954 120.300 0.036 0.000 2.128 71 Y HA -0.201 4.349 4.550 -0.000 0.000 0.284 71 Y C 1.987 177.798 175.900 -0.147 0.000 1.154 71 Y CA 1.943 60.042 58.100 -0.002 0.000 1.149 71 Y CB -0.388 38.149 38.460 0.127 0.000 0.976 71 Y HN 0.233 nan 8.280 nan 0.000 0.505 72 L N -0.811 120.176 121.223 -0.394 0.000 2.046 72 L HA -0.260 4.080 4.340 -0.000 0.000 0.208 72 L C 2.513 179.149 176.870 -0.390 0.000 1.077 72 L CA 1.903 56.423 54.840 -0.534 0.000 0.747 72 L CB -0.937 40.805 42.059 -0.528 0.000 0.896 72 L HN 0.301 nan 8.230 nan 0.000 0.432 73 H N 0.665 119.554 119.070 -0.302 0.000 2.353 73 H HA -0.173 4.383 4.556 -0.000 0.000 0.300 73 H C 2.099 177.282 175.328 -0.242 0.000 1.090 73 H CA 1.854 57.773 56.048 -0.216 0.000 1.327 73 H CB 0.063 29.750 29.762 -0.125 0.000 1.383 73 H HN 0.327 nan 8.280 nan 0.000 0.508 74 E N -0.401 119.630 120.200 -0.283 0.000 2.209 74 E HA -0.140 4.210 4.350 -0.000 0.000 0.196 74 E C 0.896 177.243 176.600 -0.421 0.000 0.993 74 E CA 0.911 57.122 56.400 -0.315 0.000 0.819 74 E CB 0.054 29.636 29.700 -0.196 0.000 0.745 74 E HN 0.545 nan 8.360 nan 0.000 0.477 75 N N 0.662 119.014 118.700 -0.581 0.000 2.238 75 N HA 0.073 4.813 4.740 -0.000 0.000 0.222 75 N C -0.677 174.502 175.510 -0.552 0.000 1.133 75 N CA 0.011 52.655 53.050 -0.676 0.000 0.854 75 N CB 0.379 38.136 38.487 -1.217 0.000 1.041 75 N HN 0.190 nan 8.380 nan 0.000 0.510 76 N N 0.173 118.608 118.700 -0.441 0.000 2.735 76 N HA -0.149 4.591 4.740 -0.000 0.000 0.248 76 N C -1.055 174.309 175.510 -0.242 0.000 1.083 76 N CA 0.027 52.887 53.050 -0.316 0.000 0.703 76 N CB -0.890 37.445 38.487 -0.253 0.000 1.005 76 N HN -0.055 nan 8.380 nan 0.000 0.550 77 V N 1.296 121.048 119.914 -0.269 0.000 2.350 77 V HA 0.229 4.349 4.120 -0.000 0.000 0.276 77 V C 1.326 177.371 176.094 -0.082 0.000 1.028 77 V CA 0.236 62.437 62.300 -0.164 0.000 0.860 77 V CB 1.379 33.074 31.823 -0.213 0.000 0.990 77 V HN 0.379 nan 8.190 nan 0.000 0.453 78 T N 0.855 115.397 114.554 -0.021 0.000 3.085 78 T HA 0.141 4.491 4.350 -0.000 0.000 0.264 78 T C 1.413 176.139 174.700 0.043 0.000 1.019 78 T CA 0.263 62.375 62.100 0.021 0.000 0.910 78 T CB -0.271 68.606 68.868 0.014 0.000 1.059 78 T HN 0.593 nan 8.240 nan 0.000 0.542 79 I N -3.252 117.339 120.570 0.034 0.000 2.700 79 I HA 0.125 4.295 4.170 -0.000 0.000 0.261 79 I C 1.565 177.661 176.117 -0.034 0.000 1.219 79 I CA 0.851 62.131 61.300 -0.033 0.000 1.463 79 I CB -0.512 37.413 38.000 -0.126 0.000 1.092 79 I HN 0.185 nan 8.210 nan 0.000 0.452 80 W N 1.470 122.815 121.300 0.074 0.000 3.177 80 W HA 0.157 4.817 4.660 -0.000 0.000 0.309 80 W C 1.651 178.297 176.519 0.212 0.000 1.224 80 W CA -0.191 57.280 57.345 0.210 0.000 1.718 80 W CB 0.042 29.542 29.460 0.067 0.000 1.078 80 W HN 0.055 nan 8.180 nan 0.000 0.618 81 D N 0.544 121.097 120.400 0.255 0.000 2.133 81 D HA -0.262 4.378 4.640 -0.000 0.000 0.195 81 D C 1.781 178.136 176.300 0.091 0.000 0.997 81 D CA 1.568 55.653 54.000 0.141 0.000 0.840 81 D CB -0.314 40.522 40.800 0.059 0.000 0.947 81 D HN 0.267 nan 8.370 nan 0.000 0.452 82 E N -0.982 119.217 120.200 -0.002 0.000 2.171 82 E HA -0.190 4.160 4.350 -0.000 0.000 0.197 82 E C 1.228 177.642 176.600 -0.310 0.000 0.997 82 E CA 1.095 57.338 56.400 -0.261 0.000 0.810 82 E CB -0.022 29.363 29.700 -0.525 0.000 0.738 82 E HN 0.457 nan 8.360 nan 0.000 0.467 83 W N 0.028 121.403 121.300 0.125 0.000 3.013 83 W HA 0.389 5.049 4.660 -0.000 0.000 0.280 83 W C 0.631 177.260 176.519 0.183 0.000 1.249 83 W CA -0.117 57.332 57.345 0.174 0.000 1.577 83 W CB 0.047 29.675 29.460 0.280 0.000 1.057 83 W HN -0.066 nan 8.180 nan 0.000 0.613 84 A N 2.109 125.151 122.820 0.370 0.000 2.371 84 A HA 0.328 4.648 4.320 -0.000 0.000 0.257 84 A C 0.313 177.981 177.584 0.139 0.000 1.089 84 A CA -0.172 52.013 52.037 0.247 0.000 0.794 84 A CB -0.002 19.121 19.000 0.205 0.000 1.029 84 A HN 0.227 nan 8.150 nan 0.000 0.488 85 D N 1.083 121.549 120.400 0.109 0.000 2.469 85 D HA 0.245 4.885 4.640 -0.000 0.000 0.278 85 D C 0.623 176.945 176.300 0.036 0.000 1.231 85 D CA -0.133 53.906 54.000 0.065 0.000 1.075 85 D CB -0.037 40.798 40.800 0.058 0.000 1.121 85 D HN 0.443 nan 8.370 nan 0.000 0.571 86 E N -0.683 119.529 120.200 0.020 0.000 2.118 86 E HA -0.155 4.195 4.350 -0.000 0.000 0.195 86 E C 1.318 177.916 176.600 -0.003 0.000 0.992 86 E CA 1.326 57.728 56.400 0.003 0.000 0.804 86 E CB -0.380 29.321 29.700 0.002 0.000 0.741 86 E HN 0.368 nan 8.360 nan 0.000 0.458 87 N N -0.449 118.256 118.700 0.009 0.000 2.467 87 N HA 0.040 4.780 4.740 -0.000 0.000 0.184 87 N C 0.864 176.382 175.510 0.012 0.000 1.106 87 N CA 0.993 54.048 53.050 0.008 0.000 0.892 87 N CB 0.906 39.402 38.487 0.015 0.000 0.969 87 N HN 0.327 nan 8.380 nan 0.000 0.454 88 G N 0.765 109.578 108.800 0.022 0.000 2.141 88 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.242 88 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.242 88 G C -0.556 174.392 174.900 0.081 0.000 0.982 88 G CA -0.217 44.905 45.100 0.037 0.000 0.662 88 G HN 0.244 nan 8.290 nan 0.000 0.527 89 D N -0.467 119.979 120.400 0.077 0.000 2.253 89 D HA 0.594 5.234 4.640 -0.000 0.000 0.249 89 D C 1.354 177.721 176.300 0.112 0.000 1.049 89 D CA -0.213 53.836 54.000 0.082 0.000 0.929 89 D CB 1.504 42.334 40.800 0.050 0.000 1.176 89 D HN 0.136 nan 8.370 nan 0.000 0.437 90 L N 0.545 121.827 121.223 0.099 0.000 2.966 90 L HA 0.279 4.619 4.340 -0.000 0.000 0.262 90 L C 1.093 177.990 176.870 0.045 0.000 1.165 90 L CA -0.033 54.880 54.840 0.122 0.000 0.978 90 L CB 0.418 42.547 42.059 0.118 0.000 1.337 90 L HN 0.650 nan 8.230 nan 0.000 0.563 91 G N 1.540 110.342 108.800 0.003 0.000 2.728 91 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.294 91 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.294 91 G C -2.550 172.293 174.900 -0.096 0.000 1.342 91 G CA -0.499 44.577 45.100 -0.040 0.000 0.866 91 G HN -0.020 nan 8.290 nan 0.000 0.534 92 P HA 0.303 nan 4.420 nan 0.000 0.232 92 P C 1.029 178.191 177.300 -0.231 0.000 1.738 92 P CA 0.571 63.569 63.100 -0.170 0.000 0.948 92 P CB -0.507 31.091 31.700 -0.171 0.000 1.943 93 V N -1.780 117.980 119.914 -0.258 0.000 3.698 93 V HA 0.033 4.153 4.120 -0.000 0.000 0.280 93 V C 1.603 177.466 176.094 -0.386 0.000 0.995 93 V CA -0.271 61.808 62.300 -0.370 0.000 1.000 93 V CB -1.079 30.532 31.823 -0.352 0.000 1.248 93 V HN 0.075 nan 8.190 nan 0.000 0.429 94 Y N 1.530 121.617 120.300 -0.356 0.000 1.987 94 Y HA -0.330 4.220 4.550 -0.000 0.000 0.222 94 Y C 2.756 178.203 175.900 -0.757 0.000 1.222 94 Y CA 2.944 60.659 58.100 -0.641 0.000 1.007 94 Y CB -1.885 35.876 38.460 -1.164 0.000 0.811 94 Y HN 0.782 nan 8.280 nan 0.000 0.530 95 G N -0.883 107.552 108.800 -0.608 0.000 2.505 95 G HA2 -0.393 3.567 3.960 -0.000 0.000 0.220 95 G HA3 -0.393 3.567 3.960 -0.000 0.000 0.220 95 G C 1.624 176.423 174.900 -0.167 0.000 1.145 95 G CA 1.604 46.437 45.100 -0.445 0.000 0.761 95 G HN 0.399 nan 8.290 nan 0.000 0.571 96 K N 0.096 120.383 120.400 -0.187 0.000 2.097 96 K HA -0.074 4.246 4.320 -0.000 0.000 0.206 96 K C 2.550 179.179 176.600 0.049 0.000 1.049 96 K CA 1.368 57.604 56.287 -0.084 0.000 0.933 96 K CB -0.185 32.238 32.500 -0.129 0.000 0.717 96 K HN 0.234 nan 8.250 nan 0.000 0.442 97 Q N -0.838 119.009 119.800 0.080 0.000 2.123 97 Q HA -0.088 4.252 4.340 -0.000 0.000 0.199 97 Q C 1.949 178.241 176.000 0.487 0.000 0.966 97 Q CA 1.149 57.114 55.803 0.270 0.000 0.845 97 Q CB -0.441 28.447 28.738 0.250 0.000 0.907 97 Q HN 0.406 nan 8.270 nan 0.000 0.439 98 W N 1.377 122.774 121.300 0.162 0.000 2.358 98 W HA -0.092 4.568 4.660 -0.000 0.000 0.303 98 W C 1.989 178.607 176.519 0.164 0.000 1.208 98 W CA 0.851 58.303 57.345 0.178 0.000 1.274 98 W CB -0.129 29.443 29.460 0.187 0.000 1.138 98 W HN 0.124 nan 8.180 nan 0.000 0.515 99 R N -1.426 119.297 120.500 0.372 0.000 2.279 99 R HA 0.350 4.690 4.340 -0.000 0.000 0.195 99 R C 0.495 176.897 176.300 0.169 0.000 0.905 99 R CA 0.876 57.117 56.100 0.234 0.000 1.044 99 R CB -0.101 30.285 30.300 0.143 0.000 1.056 99 R HN 0.004 nan 8.270 nan 0.000 0.535 100 A N 0.338 123.277 122.820 0.197 0.000 3.339 100 A HA 0.114 4.434 4.320 -0.000 0.000 0.219 100 A C -1.010 176.776 177.584 0.337 0.000 0.974 100 A CA -0.660 51.513 52.037 0.227 0.000 1.050 100 A CB -0.182 18.851 19.000 0.055 0.000 1.271 100 A HN 0.313 nan 8.150 nan 0.000 0.565 101 W N 3.669 125.044 121.300 0.125 0.000 2.505 101 W HA 0.203 4.863 4.660 -0.000 0.000 0.332 101 W C -2.828 173.725 176.519 0.055 0.000 1.434 101 W CA -1.212 56.183 57.345 0.084 0.000 1.320 101 W CB 0.562 30.059 29.460 0.061 0.000 1.363 101 W HN 0.320 nan 8.180 nan 0.000 0.565 102 P HA 0.058 nan 4.420 nan 0.000 0.281 102 P C -0.075 177.268 177.300 0.070 0.000 1.252 102 P CA 0.223 63.303 63.100 -0.033 0.000 0.778 102 P CB 1.246 32.889 31.700 -0.096 0.000 0.895 103 T N 0.338 114.926 114.554 0.057 0.000 2.944 103 T HA 0.428 4.778 4.350 -0.000 0.000 0.284 103 T C -1.336 173.375 174.700 0.018 0.000 1.010 103 T CA -1.962 60.206 62.100 0.113 0.000 1.025 103 T CB 0.723 69.640 68.868 0.082 0.000 1.079 103 T HN 0.220 nan 8.240 nan 0.000 0.516 104 P HA -0.004 nan 4.420 nan 0.000 0.223 104 P C 0.519 177.815 177.300 -0.006 0.000 1.151 104 P CA 0.847 63.952 63.100 0.009 0.000 0.787 104 P CB -0.051 31.663 31.700 0.024 0.000 0.788 105 D N -0.980 119.416 120.400 -0.006 0.000 2.336 105 D HA 0.149 4.789 4.640 -0.000 0.000 0.228 105 D C 1.258 177.540 176.300 -0.030 0.000 1.120 105 D CA 0.069 54.061 54.000 -0.013 0.000 0.839 105 D CB -0.841 39.957 40.800 -0.004 0.000 0.932 105 D HN 0.217 nan 8.370 nan 0.000 0.509 106 G N 0.303 109.067 108.800 -0.059 0.000 2.132 106 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.234 106 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.234 106 G C 0.157 174.971 174.900 -0.144 0.000 0.989 106 G CA -0.168 44.877 45.100 -0.092 0.000 0.676 106 G HN 0.478 nan 8.290 nan 0.000 0.522 107 R N -0.981 119.425 120.500 -0.157 0.000 2.758 107 R HA 0.724 5.064 4.340 -0.000 0.000 0.265 107 R C -0.642 175.485 176.300 -0.289 0.000 1.016 107 R CA -0.789 55.230 56.100 -0.135 0.000 1.040 107 R CB 0.866 31.149 30.300 -0.028 0.000 1.152 107 R HN 0.418 nan 8.270 nan 0.000 0.503 108 H N 0.623 119.735 119.070 0.070 0.000 2.800 108 H HA 0.291 4.847 4.556 -0.000 0.000 0.322 108 H C -0.601 174.785 175.328 0.098 0.000 0.979 108 H CA -0.573 55.531 56.048 0.093 0.000 1.277 108 H CB 0.954 30.749 29.762 0.056 0.000 1.484 108 H HN 0.138 nan 8.280 nan 0.000 0.512 109 I N 2.431 123.136 120.570 0.226 0.000 2.352 109 I HA 0.015 4.185 4.170 -0.000 0.000 0.290 109 I C 0.510 176.721 176.117 0.158 0.000 1.036 109 I CA -0.366 61.019 61.300 0.141 0.000 1.336 109 I CB 0.682 38.708 38.000 0.042 0.000 1.407 109 I HN 0.663 nan 8.210 nan 0.000 0.497 110 D N 6.501 126.970 120.400 0.115 0.000 2.453 110 D HA 0.128 4.768 4.640 -0.000 0.000 0.223 110 D C 1.017 177.378 176.300 0.101 0.000 1.183 110 D CA -0.070 54.008 54.000 0.130 0.000 0.933 110 D CB 0.727 41.595 40.800 0.114 0.000 1.038 110 D HN 0.456 nan 8.370 nan 0.000 0.513 111 Q N 2.605 122.462 119.800 0.095 0.000 2.230 111 Q HA -0.085 4.255 4.340 -0.000 0.000 0.202 111 Q C 1.648 177.644 176.000 -0.007 0.000 0.963 111 Q CA 0.601 56.401 55.803 -0.005 0.000 0.866 111 Q CB 0.541 29.238 28.738 -0.068 0.000 0.931 111 Q HN 0.581 nan 8.270 nan 0.000 0.452 112 I N 0.476 121.103 120.570 0.096 0.000 2.202 112 I HA -0.195 3.975 4.170 -0.000 0.000 0.242 112 I C 2.120 178.281 176.117 0.073 0.000 1.091 112 I CA 1.472 62.825 61.300 0.089 0.000 1.368 112 I CB -1.319 36.834 38.000 0.256 0.000 1.058 112 I HN 0.166 nan 8.210 nan 0.000 0.410 113 T N 0.658 115.324 114.554 0.187 0.000 2.788 113 T HA -0.137 4.213 4.350 -0.000 0.000 0.268 113 T C 1.913 176.638 174.700 0.041 0.000 1.044 113 T CA 1.901 64.089 62.100 0.147 0.000 1.139 113 T CB -0.291 68.706 68.868 0.214 0.000 0.867 113 T HN 0.339 nan 8.240 nan 0.000 0.454 114 T N 1.827 116.394 114.554 0.022 0.000 2.684 114 T HA -0.099 4.251 4.350 -0.000 0.000 0.267 114 T C 2.143 176.812 174.700 -0.053 0.000 1.036 114 T CA 1.064 63.151 62.100 -0.021 0.000 1.148 114 T CB -0.586 68.256 68.868 -0.043 0.000 0.863 114 T HN 0.143 nan 8.240 nan 0.000 0.436 115 V N 1.310 121.177 119.914 -0.078 0.000 2.343 115 V HA -0.114 4.006 4.120 -0.000 0.000 0.247 115 V C 2.464 178.467 176.094 -0.152 0.000 1.051 115 V CA 1.450 63.679 62.300 -0.119 0.000 1.036 115 V CB -0.606 31.123 31.823 -0.156 0.000 0.654 115 V HN 0.436 nan 8.190 nan 0.000 0.451 116 L N -0.208 120.932 121.223 -0.138 0.000 2.093 116 L HA -0.182 4.158 4.340 -0.000 0.000 0.208 116 L C 2.242 179.062 176.870 -0.084 0.000 1.085 116 L CA 1.832 56.592 54.840 -0.134 0.000 0.755 116 L CB -0.723 41.267 42.059 -0.115 0.000 0.904 116 L HN 0.449 nan 8.230 nan 0.000 0.435 117 N N -0.688 117.979 118.700 -0.054 0.000 2.120 117 N HA -0.224 4.516 4.740 -0.000 0.000 0.188 117 N C 1.837 177.320 175.510 -0.045 0.000 1.024 117 N CA 1.062 54.091 53.050 -0.036 0.000 0.852 117 N CB -0.031 38.444 38.487 -0.020 0.000 1.003 117 N HN 0.430 nan 8.380 nan 0.000 0.424 118 Q N 0.670 120.437 119.800 -0.055 0.000 2.079 118 Q HA -0.048 4.292 4.340 -0.000 0.000 0.200 118 Q C 2.133 178.098 176.000 -0.057 0.000 0.974 118 Q CA 0.880 56.653 55.803 -0.050 0.000 0.840 118 Q CB -0.055 28.655 28.738 -0.047 0.000 0.898 118 Q HN 0.406 nan 8.270 nan 0.000 0.430 119 L N 0.725 121.899 121.223 -0.082 0.000 2.131 119 L HA -0.193 4.147 4.340 -0.000 0.000 0.210 119 L C 2.507 179.336 176.870 -0.067 0.000 1.092 119 L CA 1.152 55.939 54.840 -0.087 0.000 0.759 119 L CB -0.304 41.671 42.059 -0.141 0.000 0.903 119 L HN 0.183 nan 8.230 nan 0.000 0.435 120 K N -0.158 120.206 120.400 -0.060 0.000 2.098 120 K HA -0.068 4.252 4.320 -0.000 0.000 0.203 120 K C 1.576 178.155 176.600 -0.036 0.000 1.051 120 K CA 1.088 57.348 56.287 -0.044 0.000 0.957 120 K CB 0.235 32.712 32.500 -0.038 0.000 0.738 120 K HN 0.281 nan 8.250 nan 0.000 0.447 121 N N 0.050 118.730 118.700 -0.034 0.000 2.294 121 N HA -0.039 4.701 4.740 -0.000 0.000 0.186 121 N C -0.439 175.053 175.510 -0.029 0.000 1.107 121 N CA 0.530 53.563 53.050 -0.028 0.000 0.884 121 N CB 0.793 39.266 38.487 -0.023 0.000 1.030 121 N HN 0.144 nan 8.380 nan 0.000 0.482 122 D N 0.300 120.679 120.400 -0.034 0.000 2.968 122 D HA 0.164 4.804 4.640 -0.000 0.000 0.301 122 D C -1.909 174.367 176.300 -0.040 0.000 1.226 122 D CA -1.452 52.529 54.000 -0.033 0.000 0.746 122 D CB 0.859 41.642 40.800 -0.027 0.000 1.278 122 D HN -0.064 nan 8.370 nan 0.000 0.544 123 P HA -0.089 nan 4.420 nan 0.000 0.221 123 P C 0.380 177.629 177.300 -0.085 0.000 1.145 123 P CA 0.828 63.890 63.100 -0.064 0.000 0.795 123 P CB 0.499 32.157 31.700 -0.069 0.000 0.775 124 D N -0.507 119.847 120.400 -0.076 0.000 2.340 124 D HA 0.014 4.654 4.640 -0.000 0.000 0.220 124 D C 0.743 177.018 176.300 -0.042 0.000 1.039 124 D CA 0.265 54.213 54.000 -0.087 0.000 0.866 124 D CB -0.095 40.662 40.800 -0.071 0.000 0.913 124 D HN 0.122 nan 8.370 nan 0.000 0.523 125 S N 0.365 116.050 115.700 -0.024 0.000 2.558 125 S HA 0.010 4.480 4.470 -0.000 0.000 0.288 125 S C 1.069 175.687 174.600 0.030 0.000 1.318 125 S CA -0.097 58.103 58.200 -0.001 0.000 1.056 125 S CB 0.646 63.843 63.200 -0.005 0.000 0.853 125 S HN 0.095 nan 8.310 nan 0.000 0.505 126 R N 2.032 122.555 120.500 0.039 0.000 2.426 126 R HA 0.191 4.531 4.340 -0.000 0.000 0.263 126 R C 0.577 176.913 176.300 0.060 0.000 0.961 126 R CA 0.026 56.167 56.100 0.069 0.000 1.086 126 R CB 0.091 30.427 30.300 0.061 0.000 1.186 126 R HN 0.661 nan 8.270 nan 0.000 0.537 127 R N 0.010 120.533 120.500 0.038 0.000 2.688 127 R HA 0.274 4.614 4.340 -0.000 0.000 0.396 127 R C -0.684 175.610 176.300 -0.010 0.000 1.081 127 R CA -0.323 55.786 56.100 0.016 0.000 1.093 127 R CB 0.012 30.312 30.300 -0.000 0.000 1.338 127 R HN 0.037 nan 8.270 nan 0.000 0.613 128 I N 2.492 123.078 120.570 0.026 0.000 2.227 128 I HA 0.283 4.453 4.170 -0.000 0.000 0.297 128 I C -0.287 175.836 176.117 0.010 0.000 1.173 128 I CA -0.147 61.177 61.300 0.039 0.000 1.356 128 I CB 0.158 38.233 38.000 0.124 0.000 1.485 128 I HN 0.290 nan 8.210 nan 0.000 0.604 129 I N 4.967 125.446 120.570 -0.152 0.000 2.689 129 I HA 0.484 4.654 4.170 -0.000 0.000 0.299 129 I C -0.616 175.162 176.117 -0.565 0.000 1.059 129 I CA -0.963 60.085 61.300 -0.419 0.000 1.055 129 I CB 2.824 40.524 38.000 -0.500 0.000 1.243 129 I HN -0.027 nan 8.210 nan 0.000 0.425 130 V N 3.460 122.806 119.914 -0.947 0.000 2.531 130 V HA 0.447 4.567 4.120 -0.000 0.000 0.301 130 V C -0.428 175.156 176.094 -0.850 0.000 1.034 130 V CA -0.448 61.278 62.300 -0.957 0.000 0.865 130 V CB 1.810 32.712 31.823 -1.535 0.000 0.995 130 V HN 0.746 nan 8.190 nan 0.000 0.424 131 S N 3.122 118.621 115.700 -0.335 0.000 2.502 131 S HA 0.735 5.205 4.470 -0.000 0.000 0.304 131 S C 0.597 175.478 174.600 0.469 0.000 1.097 131 S CA 0.240 58.498 58.200 0.097 0.000 1.045 131 S CB 1.895 65.244 63.200 0.248 0.000 1.019 131 S HN 0.984 nan 8.310 nan 0.000 0.481 132 A N 4.393 127.566 122.820 0.588 0.000 2.303 132 A HA 0.248 4.568 4.320 -0.000 0.000 0.217 132 A C 0.610 178.427 177.584 0.388 0.000 1.205 132 A CA -0.433 51.931 52.037 0.544 0.000 0.875 132 A CB -0.031 19.326 19.000 0.594 0.000 0.910 132 A HN 0.870 nan 8.150 nan 0.000 0.501 133 W N 2.537 124.046 121.300 0.350 0.000 1.606 133 W HA 0.164 4.824 4.660 -0.000 0.000 0.455 133 W C -0.405 176.235 176.519 0.201 0.000 0.711 133 W CA -0.421 57.062 57.345 0.230 0.000 1.876 133 W CB -0.060 29.542 29.460 0.237 0.000 1.776 133 W HN 0.227 nan 8.180 nan 0.000 0.229 134 N N 2.889 121.390 118.700 -0.331 0.000 2.521 134 N HA 0.013 4.753 4.740 -0.000 0.000 0.236 134 N C 0.968 176.168 175.510 -0.518 0.000 1.067 134 N CA 0.077 52.746 53.050 -0.635 0.000 0.939 134 N CB 1.000 38.778 38.487 -1.183 0.000 1.201 134 N HN 0.083 nan 8.380 nan 0.000 0.511 135 V N 3.096 122.836 119.914 -0.290 0.000 2.317 135 V HA -0.227 3.893 4.120 -0.000 0.000 0.251 135 V C 2.225 178.195 176.094 -0.207 0.000 1.065 135 V CA 2.342 64.509 62.300 -0.221 0.000 1.049 135 V CB -0.853 30.986 31.823 0.026 0.000 0.651 135 V HN 0.725 nan 8.190 nan 0.000 0.450 136 G N -1.251 107.433 108.800 -0.192 0.000 2.679 136 G HA2 -0.099 3.861 3.960 -0.000 0.000 0.212 136 G HA3 -0.099 3.861 3.960 -0.000 0.000 0.212 136 G C 1.180 175.954 174.900 -0.210 0.000 1.137 136 G CA 0.384 45.385 45.100 -0.165 0.000 0.787 136 G HN 0.601 nan 8.290 nan 0.000 0.534 137 E N -0.550 119.471 120.200 -0.298 0.000 2.630 137 E HA 0.218 4.568 4.350 -0.000 0.000 0.218 137 E C 1.899 178.330 176.600 -0.280 0.000 0.977 137 E CA -0.313 55.920 56.400 -0.279 0.000 1.038 137 E CB 0.392 29.893 29.700 -0.333 0.000 1.051 137 E HN 0.322 nan 8.360 nan 0.000 0.487 138 L N 1.085 122.115 121.223 -0.321 0.000 2.042 138 L HA -0.217 4.123 4.340 -0.000 0.000 0.210 138 L C 1.657 178.411 176.870 -0.193 0.000 1.076 138 L CA 1.330 55.973 54.840 -0.329 0.000 0.749 138 L CB -0.291 41.537 42.059 -0.384 0.000 0.893 138 L HN 0.021 nan 8.230 nan 0.000 0.432 139 D N -0.289 120.028 120.400 -0.137 0.000 2.263 139 D HA -0.129 4.511 4.640 -0.000 0.000 0.208 139 D C 2.052 178.313 176.300 -0.064 0.000 0.971 139 D CA 0.875 54.829 54.000 -0.077 0.000 0.867 139 D CB -0.009 40.757 40.800 -0.057 0.000 0.929 139 D HN 0.135 nan 8.370 nan 0.000 0.492 140 K N -0.368 119.977 120.400 -0.091 0.000 2.400 140 K HA 0.159 4.479 4.320 -0.000 0.000 0.194 140 K C 0.779 177.339 176.600 -0.066 0.000 1.033 140 K CA 0.030 56.275 56.287 -0.070 0.000 1.021 140 K CB 0.235 32.685 32.500 -0.085 0.000 0.808 140 K HN 0.271 nan 8.250 nan 0.000 0.505 141 M N -0.028 119.512 119.600 -0.099 0.000 2.242 141 M HA 0.122 4.601 4.480 -0.000 0.000 0.344 141 M C 1.321 177.616 176.300 -0.009 0.000 1.140 141 M CA -0.187 55.057 55.300 -0.093 0.000 1.160 141 M CB 1.323 33.813 32.600 -0.183 0.000 1.491 141 M HN -0.035 nan 8.290 nan 0.000 0.459 142 A N 3.542 126.398 122.820 0.059 0.000 2.014 142 A HA 0.170 4.490 4.320 -0.000 0.000 0.218 142 A C 0.709 178.396 177.584 0.172 0.000 1.163 142 A CA 1.027 53.180 52.037 0.193 0.000 0.652 142 A CB 0.142 19.342 19.000 0.332 0.000 0.808 142 A HN 0.731 nan 8.150 nan 0.000 0.449 143 L N -0.954 120.256 121.223 -0.022 0.000 2.493 143 L HA 0.605 4.945 4.340 -0.000 0.000 0.265 143 L C -0.495 176.262 176.870 -0.187 0.000 0.954 143 L CA -0.977 53.739 54.840 -0.208 0.000 0.844 143 L CB 1.913 43.588 42.059 -0.639 0.000 1.302 143 L HN 0.152 nan 8.230 nan 0.000 0.405 144 A N 5.847 128.601 122.820 -0.111 0.000 2.440 144 A HA 0.567 4.887 4.320 -0.000 0.000 0.251 144 A C -2.319 175.244 177.584 -0.035 0.000 1.089 144 A CA -0.880 51.086 52.037 -0.118 0.000 0.779 144 A CB -0.332 18.687 19.000 0.033 0.000 1.022 144 A HN 0.533 nan 8.150 nan 0.000 0.492 148 A N 2.646 125.823 122.820 0.595 0.000 1.975 148 A HA 0.321 4.641 4.320 -0.000 0.000 0.215 148 A C 0.125 178.137 177.584 0.712 0.000 1.170 148 A CA 0.937 53.362 52.037 0.647 0.000 0.656 148 A CB 0.300 19.598 19.000 0.496 0.000 0.821 148 A HN 0.533 nan 8.150 nan 0.000 0.449 149 F N -0.574 119.638 119.950 0.437 0.000 2.650 149 F HA 0.526 5.053 4.527 -0.000 0.000 0.310 149 F C -1.958 174.044 175.800 0.336 0.000 1.112 149 F CA -2.148 56.034 58.000 0.303 0.000 0.986 149 F CB 1.197 40.282 39.000 0.141 0.000 1.285 149 F HN 0.179 nan 8.300 nan 0.000 0.440 150 F N 2.800 122.652 119.950 -0.162 0.000 2.613 150 F HA 0.712 5.239 4.527 -0.000 0.000 0.310 150 F C -1.528 174.030 175.800 -0.404 0.000 1.085 150 F CA -0.889 57.005 58.000 -0.175 0.000 0.945 150 F CB 1.728 40.635 39.000 -0.156 0.000 1.298 150 F HN 0.690 nan 8.300 nan 0.000 0.455 151 Q N 2.028 121.736 119.800 -0.153 0.000 2.372 151 Q HA 0.612 4.952 4.340 -0.000 0.000 0.273 151 Q C -2.139 173.727 176.000 -0.224 0.000 1.078 151 Q CA -0.652 55.044 55.803 -0.179 0.000 0.806 151 Q CB 2.328 31.081 28.738 0.025 0.000 1.332 151 Q HN 0.722 nan 8.270 nan 0.000 0.435 152 F N 1.799 121.810 119.950 0.101 0.000 2.450 152 F HA 0.595 5.122 4.527 -0.000 0.000 0.328 152 F C -0.654 175.268 175.800 0.202 0.000 1.068 152 F CA -0.465 57.625 58.000 0.149 0.000 1.007 152 F CB 1.345 40.403 39.000 0.097 0.000 1.251 152 F HN 0.534 nan 8.300 nan 0.000 0.492 153 Y N 0.247 120.695 120.300 0.246 0.000 2.521 153 Y HA 0.652 5.202 4.550 -0.000 0.000 0.332 153 Y C -2.064 173.907 175.900 0.118 0.000 1.121 153 Y CA -1.066 57.115 58.100 0.134 0.000 1.037 153 Y CB 1.491 40.003 38.460 0.086 0.000 1.330 153 Y HN 0.340 nan 8.280 nan 0.000 0.452 154 V N 4.657 124.363 119.914 -0.347 0.000 2.531 154 V HA 0.973 5.093 4.120 -0.000 0.000 0.301 154 V C -0.789 175.051 176.094 -0.423 0.000 1.034 154 V CA -0.144 62.013 62.300 -0.238 0.000 0.865 154 V CB 1.253 32.996 31.823 -0.133 0.000 0.995 154 V HN 0.998 nan 8.190 nan 0.000 0.424 155 A N 2.759 125.477 122.820 -0.170 0.000 2.540 155 A HA 0.682 5.002 4.320 -0.000 0.000 0.297 155 A C -0.399 177.184 177.584 -0.000 0.000 1.056 155 A CA -0.482 51.496 52.037 -0.098 0.000 0.700 155 A CB 1.150 20.157 19.000 0.012 0.000 1.280 155 A HN 0.856 nan 8.150 nan 0.000 0.398 156 D N 1.316 121.712 120.400 -0.006 0.000 2.708 156 D HA -0.203 4.437 4.640 -0.000 0.000 0.236 156 D C 1.121 177.428 176.300 0.012 0.000 1.146 156 D CA 2.586 56.593 54.000 0.011 0.000 0.662 156 D CB -1.258 39.560 40.800 0.030 0.000 1.059 156 D HN 2.239 nan 8.370 nan 0.000 0.428 157 G N -0.297 108.502 108.800 -0.002 0.000 2.168 157 G HA2 -0.363 3.597 3.960 -0.000 0.000 0.257 157 G HA3 -0.363 3.597 3.960 -0.000 0.000 0.257 157 G C 0.192 175.101 174.900 0.015 0.000 0.997 157 G CA 0.998 46.099 45.100 0.002 0.000 0.708 157 G HN 0.505 nan 8.290 nan 0.000 0.520 158 K N -0.840 119.576 120.400 0.027 0.000 2.316 158 K HA 0.669 4.989 4.320 -0.000 0.000 0.251 158 K C -0.788 175.857 176.600 0.075 0.000 0.934 158 K CA -1.123 55.193 56.287 0.050 0.000 0.802 158 K CB 2.358 34.898 32.500 0.067 0.000 1.171 158 K HN 0.099 nan 8.250 nan 0.000 0.426 159 L N 1.548 122.822 121.223 0.086 0.000 2.275 159 L HA 0.382 4.722 4.340 -0.000 0.000 0.288 159 L C -0.849 176.147 176.870 0.210 0.000 1.046 159 L CA 0.398 55.325 54.840 0.145 0.000 0.805 159 L CB 1.456 43.583 42.059 0.113 0.000 1.193 159 L HN 0.519 nan 8.230 nan 0.000 0.426 160 S N 3.380 119.257 115.700 0.295 0.000 2.648 160 S HA 0.744 5.214 4.470 -0.000 0.000 0.305 160 S C -1.351 173.426 174.600 0.296 0.000 1.094 160 S CA -0.598 57.767 58.200 0.274 0.000 0.983 160 S CB 1.682 65.025 63.200 0.239 0.000 1.101 160 S HN 0.843 nan 8.310 nan 0.000 0.514 161 C N 1.915 121.340 119.300 0.208 0.000 2.782 161 C HA 0.651 5.111 4.460 -0.000 0.000 0.328 161 C C -1.331 173.690 174.990 0.052 0.000 1.145 161 C CA -0.341 58.711 59.018 0.057 0.000 1.358 161 C CB 1.021 28.780 27.740 0.031 0.000 1.841 161 C HN 0.972 nan 8.230 nan 0.000 0.477 162 Q N 3.665 123.436 119.800 -0.049 0.000 2.333 162 Q HA 0.726 5.066 4.340 -0.000 0.000 0.267 162 Q C -1.558 174.420 176.000 -0.037 0.000 1.012 162 Q CA -0.635 55.105 55.803 -0.105 0.000 0.824 162 Q CB 1.803 30.485 28.738 -0.095 0.000 1.290 162 Q HN 0.804 nan 8.270 nan 0.000 0.449 163 L N 4.048 125.186 121.223 -0.143 0.000 2.334 163 L HA 0.487 4.827 4.340 -0.000 0.000 0.276 163 L C -1.946 174.810 176.870 -0.190 0.000 1.014 163 L CA -0.505 54.261 54.840 -0.124 0.000 0.815 163 L CB 1.468 43.339 42.059 -0.312 0.000 1.268 163 L HN 0.704 nan 8.230 nan 0.000 0.428 164 Y N 3.617 123.856 120.300 -0.101 0.000 2.369 164 Y HA 0.529 5.079 4.550 -0.000 0.000 0.337 164 Y C -0.577 175.229 175.900 -0.157 0.000 0.961 164 Y CA -0.331 57.650 58.100 -0.198 0.000 1.186 164 Y CB 1.108 39.492 38.460 -0.126 0.000 1.139 164 Y HN 0.747 nan 8.280 nan 0.000 0.494 165 Q N 5.742 125.122 119.800 -0.700 0.000 2.400 165 Q HA 0.254 4.594 4.340 -0.000 0.000 0.255 165 Q C 0.891 176.658 176.000 -0.389 0.000 1.008 165 Q CA -0.482 55.118 55.803 -0.339 0.000 0.841 165 Q CB 0.685 29.216 28.738 -0.345 0.000 1.220 165 Q HN 0.875 nan 8.270 nan 0.000 0.474 166 R N 1.446 121.926 120.500 -0.034 0.000 2.152 166 R HA 0.018 4.358 4.340 -0.000 0.000 0.232 166 R C 0.432 176.802 176.300 0.117 0.000 1.117 166 R CA 1.279 57.423 56.100 0.073 0.000 0.981 166 R CB 0.076 30.466 30.300 0.150 0.000 0.870 166 R HN 0.461 nan 8.270 nan 0.000 0.451 170 V N 3.512 123.419 119.914 -0.011 0.000 2.324 170 V HA -0.193 3.927 4.120 -0.000 0.000 0.250 170 V C 2.137 178.352 176.094 0.201 0.000 1.060 170 V CA 1.944 64.267 62.300 0.038 0.000 1.042 170 V CB -0.644 31.126 31.823 -0.088 0.000 0.650 170 V HN 0.602 nan 8.190 nan 0.000 0.450 171 F N -0.380 119.647 119.950 0.129 0.000 2.118 171 F HA -0.055 4.472 4.527 -0.000 0.000 0.293 171 F C 2.031 177.896 175.800 0.109 0.000 1.102 171 F CA 1.634 59.717 58.000 0.138 0.000 1.247 171 F CB -0.028 39.009 39.000 0.061 0.000 1.017 171 F HN 0.101 nan 8.300 nan 0.000 0.475 172 L N 0.035 121.361 121.223 0.173 0.000 2.102 172 L HA 0.252 4.592 4.340 -0.000 0.000 0.202 172 L C 2.215 179.110 176.870 0.043 0.000 1.076 172 L CA 2.255 57.130 54.840 0.058 0.000 0.761 172 L CB -1.293 40.906 42.059 0.232 0.000 0.921 172 L HN 0.179 nan 8.230 nan 0.000 0.444 173 G N -1.195 107.674 108.800 0.116 0.000 2.545 173 G HA2 -0.091 3.869 3.960 -0.000 0.000 0.212 173 G HA3 -0.091 3.869 3.960 -0.000 0.000 0.212 173 G C 1.453 176.430 174.900 0.129 0.000 1.144 173 G CA 0.507 45.671 45.100 0.108 0.000 0.813 173 G HN 0.310 nan 8.290 nan 0.000 0.531 174 L N 1.798 123.086 121.223 0.107 0.000 2.013 174 L HA 0.032 4.372 4.340 -0.000 0.000 0.212 174 L C -0.019 176.817 176.870 -0.055 0.000 1.073 174 L CA 1.972 56.844 54.840 0.054 0.000 0.753 174 L CB -1.032 41.062 42.059 0.057 0.000 0.890 174 L HN 0.070 nan 8.230 nan 0.000 0.432 175 P HA -0.224 nan 4.420 nan 0.000 0.215 175 P C 1.750 178.970 177.300 -0.135 0.000 1.153 175 P CA 1.582 64.498 63.100 -0.307 0.000 0.853 175 P CB -0.214 31.262 31.700 -0.373 0.000 0.788 176 F N 0.273 120.135 119.950 -0.145 0.000 2.102 176 F HA -0.186 4.341 4.527 -0.000 0.000 0.298 176 F C 2.275 178.041 175.800 -0.058 0.000 1.105 176 F CA 1.473 59.423 58.000 -0.083 0.000 1.239 176 F CB -0.576 38.408 39.000 -0.026 0.000 0.991 176 F HN -0.133 nan 8.300 nan 0.000 0.474 177 N N 1.003 119.901 118.700 0.329 0.000 2.069 177 N HA -0.239 4.501 4.740 -0.000 0.000 0.191 177 N C 2.000 177.607 175.510 0.161 0.000 1.031 177 N CA 2.147 55.378 53.050 0.302 0.000 0.852 177 N CB -0.291 38.411 38.487 0.358 0.000 1.018 177 N HN 0.383 nan 8.380 nan 0.000 0.423 178 I N 1.160 121.730 120.570 -0.000 0.000 2.226 178 I HA -0.221 3.949 4.170 -0.000 0.000 0.245 178 I C 2.584 178.450 176.117 -0.418 0.000 1.100 178 I CA 1.123 62.320 61.300 -0.172 0.000 1.374 178 I CB -0.368 37.403 38.000 -0.383 0.000 1.057 178 I HN 0.164 nan 8.210 nan 0.000 0.413 179 A N -0.268 122.321 122.820 -0.385 0.000 1.933 179 A HA -0.225 4.095 4.320 -0.000 0.000 0.218 179 A C 2.485 179.901 177.584 -0.281 0.000 1.175 179 A CA 2.110 53.908 52.037 -0.399 0.000 0.628 179 A CB -0.764 18.076 19.000 -0.266 0.000 0.814 179 A HN 0.400 nan 8.150 nan 0.000 0.444 180 S N -1.628 113.901 115.700 -0.284 0.000 2.348 180 S HA -0.194 4.275 4.470 -0.000 0.000 0.221 180 S C 1.911 176.279 174.600 -0.386 0.000 1.033 180 S CA 1.716 59.741 58.200 -0.291 0.000 1.010 180 S CB -0.533 62.562 63.200 -0.175 0.000 0.891 180 S HN 0.608 nan 8.310 nan 0.000 0.442 181 Y N 1.479 121.531 120.300 -0.413 0.000 2.293 181 Y HA 0.118 4.668 4.550 -0.000 0.000 0.291 181 Y C 2.638 178.164 175.900 -0.623 0.000 1.137 181 Y CA 0.800 58.552 58.100 -0.579 0.000 1.202 181 Y CB -0.586 37.361 38.460 -0.854 0.000 0.990 181 Y HN 0.387 nan 8.280 nan 0.000 0.537 182 A N -0.384 122.089 122.820 -0.578 0.000 1.933 182 A HA -0.182 4.138 4.320 -0.000 0.000 0.218 182 A C 2.124 179.739 177.584 0.052 0.000 1.175 182 A CA 1.544 53.359 52.037 -0.370 0.000 0.628 182 A CB -0.962 17.616 19.000 -0.703 0.000 0.814 182 A HN 0.421 nan 8.150 nan 0.000 0.444 183 L N -0.785 120.465 121.223 0.044 0.000 2.046 183 L HA -0.098 4.242 4.340 -0.000 0.000 0.208 183 L C 2.235 179.054 176.870 -0.085 0.000 1.077 183 L CA 1.899 56.738 54.840 -0.002 0.000 0.747 183 L CB -0.597 41.301 42.059 -0.268 0.000 0.896 183 L HN 0.362 nan 8.230 nan 0.000 0.432 184 L N -1.286 119.849 121.223 -0.146 0.000 2.046 184 L HA -0.152 4.188 4.340 -0.000 0.000 0.208 184 L C 2.359 179.246 176.870 0.028 0.000 1.077 184 L CA 1.760 56.541 54.840 -0.099 0.000 0.747 184 L CB -0.661 41.301 42.059 -0.163 0.000 0.896 184 L HN 0.114 nan 8.230 nan 0.000 0.432 185 V N -0.515 119.446 119.914 0.078 0.000 2.343 185 V HA -0.324 3.796 4.120 -0.000 0.000 0.247 185 V C 2.570 178.699 176.094 0.059 0.000 1.051 185 V CA 1.968 64.355 62.300 0.145 0.000 1.036 185 V CB -1.000 30.899 31.823 0.127 0.000 0.654 185 V HN 0.567 nan 8.190 nan 0.000 0.451 186 H N -0.686 118.415 119.070 0.052 0.000 2.353 186 H HA -0.124 4.432 4.556 -0.000 0.000 0.300 186 H C 2.390 177.732 175.328 0.023 0.000 1.090 186 H CA 2.129 58.211 56.048 0.057 0.000 1.327 186 H CB -0.088 29.718 29.762 0.072 0.000 1.383 186 H HN 0.385 nan 8.280 nan 0.000 0.508 187 M N -0.467 119.167 119.600 0.056 0.000 2.099 187 M HA -0.169 4.311 4.480 -0.000 0.000 0.262 187 M C 2.536 178.820 176.300 -0.027 0.000 1.067 187 M CA 1.314 56.549 55.300 -0.109 0.000 1.124 187 M CB -0.094 32.250 32.600 -0.426 0.000 1.353 187 M HN 0.141 nan 8.290 nan 0.000 0.410 188 M N 0.002 119.575 119.600 -0.044 0.000 2.117 188 M HA -0.137 4.343 4.480 -0.000 0.000 0.262 188 M C 2.518 178.786 176.300 -0.053 0.000 1.065 188 M CA 1.835 57.081 55.300 -0.090 0.000 1.114 188 M CB -1.200 31.292 32.600 -0.180 0.000 1.361 188 M HN 0.382 nan 8.290 nan 0.000 0.408 189 A N -0.308 122.506 122.820 -0.010 0.000 1.902 189 A HA -0.230 4.090 4.320 -0.000 0.000 0.217 189 A C 2.109 179.710 177.584 0.028 0.000 1.181 189 A CA 1.877 53.915 52.037 0.001 0.000 0.623 189 A CB -0.860 18.136 19.000 -0.006 0.000 0.818 189 A HN 0.612 nan 8.150 nan 0.000 0.443 190 Q N -0.814 119.030 119.800 0.073 0.000 2.084 190 Q HA -0.161 4.179 4.340 -0.000 0.000 0.202 190 Q C 0.757 176.804 176.000 0.077 0.000 0.978 190 Q CA 0.888 56.752 55.803 0.101 0.000 0.844 190 Q CB -0.080 28.767 28.738 0.182 0.000 0.898 190 Q HN 0.614 nan 8.270 nan 0.000 0.426 194 L N 0.375 121.601 121.223 0.006 0.000 2.322 194 L HA 0.456 4.796 4.340 -0.000 0.000 0.269 194 L C 0.640 177.519 176.870 0.014 0.000 1.012 194 L CA -0.856 53.988 54.840 0.006 0.000 0.815 194 L CB 1.823 43.882 42.059 0.000 0.000 1.295 194 L HN -0.242 nan 8.230 nan 0.000 0.438 195 E N 0.907 121.117 120.200 0.017 0.000 2.318 195 E HA 0.283 4.633 4.350 -0.000 0.000 0.265 195 E C -0.682 175.920 176.600 0.004 0.000 1.069 195 E CA -0.489 55.922 56.400 0.018 0.000 0.893 195 E CB 1.950 31.667 29.700 0.027 0.000 1.076 195 E HN 0.330 nan 8.360 nan 0.000 0.414 196 V N -0.623 119.271 119.914 -0.032 0.000 2.649 196 V HA 0.643 4.763 4.120 -0.000 0.000 0.292 196 V C 0.668 176.767 176.094 0.008 0.000 1.055 196 V CA 0.079 62.333 62.300 -0.076 0.000 1.023 196 V CB 0.978 32.618 31.823 -0.305 0.000 0.992 196 V HN 0.681 nan 8.190 nan 0.000 0.480 197 G N 2.980 111.813 108.800 0.055 0.000 3.441 197 G HA2 0.380 4.340 3.960 -0.000 0.000 0.195 197 G HA3 0.380 4.340 3.960 -0.000 0.000 0.195 197 G C -0.595 174.372 174.900 0.112 0.000 1.633 197 G CA -0.349 44.808 45.100 0.094 0.000 0.895 197 G HN 0.719 nan 8.290 nan 0.000 0.654 198 D N -0.268 120.211 120.400 0.133 0.000 2.198 198 D HA 0.450 5.090 4.640 -0.000 0.000 0.247 198 D C -1.428 175.005 176.300 0.222 0.000 1.010 198 D CA -0.239 53.847 54.000 0.145 0.000 0.880 198 D CB 2.405 43.244 40.800 0.065 0.000 1.209 198 D HN 0.052 nan 8.370 nan 0.000 0.451 199 F N 1.972 122.004 119.950 0.136 0.000 2.388 199 F HA 0.369 4.896 4.527 -0.000 0.000 0.358 199 F C -1.101 174.819 175.800 0.200 0.000 1.122 199 F CA -0.933 57.161 58.000 0.155 0.000 1.056 199 F CB 0.916 40.018 39.000 0.170 0.000 1.155 199 F HN -0.028 nan 8.300 nan 0.000 0.461 200 V N 7.042 126.648 119.914 -0.514 0.000 2.370 200 V HA 0.138 4.258 4.120 -0.000 0.000 0.283 200 V C -0.980 174.680 176.094 -0.724 0.000 1.023 200 V CA -0.724 61.295 62.300 -0.469 0.000 0.857 200 V CB 1.040 32.701 31.823 -0.270 0.000 0.985 200 V HN 0.840 nan 8.190 nan 0.000 0.443 201 W N 4.645 125.534 121.300 -0.685 0.000 2.349 201 W HA 0.609 5.269 4.660 -0.000 0.000 0.309 201 W C -0.070 176.284 176.519 -0.274 0.000 1.083 201 W CA -0.063 56.995 57.345 -0.477 0.000 1.224 201 W CB 1.459 30.831 29.460 -0.146 0.000 1.256 201 W HN 0.523 nan 8.180 nan 0.000 0.461 202 T N 5.031 119.091 114.554 -0.824 0.000 2.812 202 T HA 0.618 4.968 4.350 -0.000 0.000 0.282 202 T C -0.065 173.786 174.700 -1.416 0.000 0.990 202 T CA -0.464 61.157 62.100 -0.799 0.000 0.960 202 T CB 1.293 69.871 68.868 -0.483 0.000 0.948 202 T HN 0.569 nan 8.240 nan 0.000 0.438 203 G N 0.977 109.061 108.800 -1.195 0.000 2.453 203 G HA2 0.647 4.607 3.960 -0.000 0.000 0.323 203 G HA3 0.647 4.607 3.960 -0.000 0.000 0.323 203 G C 0.410 174.902 174.900 -0.680 0.000 1.198 203 G CA -0.538 43.919 45.100 -1.071 0.000 0.959 203 G HN 0.802 nan 8.290 nan 0.000 0.482 204 G N -0.578 107.905 108.800 -0.528 0.000 2.992 204 G HA2 0.197 4.157 3.960 -0.000 0.000 0.195 204 G HA3 0.197 4.157 3.960 -0.000 0.000 0.195 204 G C -0.155 174.795 174.900 0.082 0.000 2.032 204 G CA 0.015 44.946 45.100 -0.281 0.000 0.831 204 G HN 0.556 nan 8.290 nan 0.000 0.647 205 D N 1.580 122.188 120.400 0.346 0.000 2.359 205 D HA 0.262 4.902 4.640 -0.000 0.000 0.250 205 D C -0.517 175.984 176.300 0.335 0.000 1.264 205 D CA 0.241 54.482 54.000 0.401 0.000 0.911 205 D CB 0.094 41.094 40.800 0.332 0.000 1.056 205 D HN -0.024 nan 8.370 nan 0.000 0.499 206 T N 5.625 120.325 114.554 0.244 0.000 2.756 206 T HA 0.317 4.667 4.350 -0.000 0.000 0.290 206 T C -0.059 174.677 174.700 0.059 0.000 0.985 206 T CA -0.712 61.451 62.100 0.105 0.000 0.955 206 T CB 0.852 69.800 68.868 0.133 0.000 0.930 206 T HN 0.435 nan 8.240 nan 0.000 0.451 207 H N 1.722 120.799 119.070 0.012 0.000 2.977 207 H HA 0.681 5.237 4.556 -0.000 0.000 0.350 207 H C -1.665 173.608 175.328 -0.092 0.000 1.238 207 H CA -1.435 54.566 56.048 -0.077 0.000 1.124 207 H CB 1.235 30.894 29.762 -0.172 0.000 1.866 207 H HN 0.356 nan 8.280 nan 0.000 0.550 208 L N 1.876 123.104 121.223 0.008 0.000 2.381 208 L HA 0.295 4.635 4.340 -0.000 0.000 0.274 208 L C -0.982 175.868 176.870 -0.033 0.000 0.988 208 L CA -0.953 53.904 54.840 0.028 0.000 0.824 208 L CB 1.571 43.637 42.059 0.011 0.000 1.263 208 L HN 0.478 nan 8.230 nan 0.000 0.410 209 Y N 0.868 121.225 120.300 0.095 0.000 2.336 209 Y HA -0.052 4.498 4.550 -0.000 0.000 0.331 209 Y C 1.757 177.588 175.900 -0.115 0.000 1.211 209 Y CA 0.498 58.557 58.100 -0.068 0.000 1.346 209 Y CB 1.432 39.720 38.460 -0.287 0.000 1.271 209 Y HN 0.736 nan 8.280 nan 0.000 0.538 210 S N 0.751 116.497 115.700 0.076 0.000 2.400 210 S HA -0.242 4.228 4.470 -0.000 0.000 0.232 210 S C 1.218 175.818 174.600 -0.001 0.000 1.025 210 S CA 1.509 59.725 58.200 0.027 0.000 0.993 210 S CB -0.442 62.775 63.200 0.029 0.000 0.808 210 S HN 0.845 nan 8.310 nan 0.000 0.478 211 N N 0.710 119.377 118.700 -0.055 0.000 2.362 211 N HA -0.031 4.709 4.740 -0.000 0.000 0.204 211 N C 0.160 175.686 175.510 0.027 0.000 1.166 211 N CA 0.231 53.251 53.050 -0.050 0.000 0.831 211 N CB -0.547 37.895 38.487 -0.075 0.000 1.008 211 N HN 0.488 nan 8.380 nan 0.000 0.472 212 H N -0.500 118.532 119.070 -0.062 0.000 2.923 212 H HA 0.316 4.872 4.556 -0.000 0.000 0.268 212 H C 1.399 176.551 175.328 -0.293 0.000 1.148 212 H CA -0.428 55.463 56.048 -0.262 0.000 1.146 212 H CB 0.607 30.209 29.762 -0.267 0.000 1.607 212 H HN 0.049 nan 8.280 nan 0.000 0.566 213 M N 0.301 119.880 119.600 -0.035 0.000 2.086 213 M HA -0.104 4.376 4.480 -0.000 0.000 0.261 213 M C 1.203 177.492 176.300 -0.018 0.000 1.067 213 M CA 1.327 56.588 55.300 -0.064 0.000 1.116 213 M CB -0.495 32.128 32.600 0.037 0.000 1.348 213 M HN 0.121 nan 8.290 nan 0.000 0.407 214 D N 0.062 120.489 120.400 0.045 0.000 2.144 214 D HA -0.150 4.490 4.640 -0.000 0.000 0.199 214 D C 2.133 178.434 176.300 0.002 0.000 0.984 214 D CA 1.071 55.123 54.000 0.086 0.000 0.834 214 D CB -0.234 40.593 40.800 0.044 0.000 0.955 214 D HN 0.323 nan 8.370 nan 0.000 0.465 215 Q N -0.291 119.422 119.800 -0.145 0.000 2.124 215 Q HA -0.046 4.294 4.340 -0.000 0.000 0.202 215 Q C 2.184 178.077 176.000 -0.178 0.000 0.977 215 Q CA 1.379 57.037 55.803 -0.241 0.000 0.850 215 Q CB -0.521 27.801 28.738 -0.694 0.000 0.901 215 Q HN 0.205 nan 8.270 nan 0.000 0.429 216 T N -0.513 113.878 114.554 -0.271 0.000 2.737 216 T HA -0.134 4.216 4.350 -0.000 0.000 0.265 216 T C 1.284 175.919 174.700 -0.109 0.000 1.038 216 T CA 1.547 63.559 62.100 -0.146 0.000 1.144 216 T CB -0.348 68.373 68.868 -0.244 0.000 0.866 216 T HN 0.435 nan 8.240 nan 0.000 0.434 217 H N 0.275 119.333 119.070 -0.021 0.000 2.387 217 H HA 0.019 4.575 4.556 -0.000 0.000 0.299 217 H C 2.118 177.444 175.328 -0.002 0.000 1.090 217 H CA 1.026 57.068 56.048 -0.011 0.000 1.332 217 H CB -0.165 29.587 29.762 -0.017 0.000 1.386 217 H HN 0.096 nan 8.280 nan 0.000 0.516 218 L N 0.801 122.091 121.223 0.112 0.000 2.017 218 L HA -0.185 4.155 4.340 -0.000 0.000 0.208 218 L C 2.300 179.200 176.870 0.050 0.000 1.073 218 L CA 1.737 56.620 54.840 0.071 0.000 0.745 218 L CB -0.643 41.454 42.059 0.063 0.000 0.894 218 L HN 0.250 nan 8.230 nan 0.000 0.432 219 Q N -0.803 119.046 119.800 0.081 0.000 2.124 219 Q HA -0.177 4.163 4.340 -0.000 0.000 0.202 219 Q C 2.220 178.235 176.000 0.026 0.000 0.977 219 Q CA 1.704 57.552 55.803 0.075 0.000 0.850 219 Q CB -0.185 28.672 28.738 0.198 0.000 0.901 219 Q HN 0.613 nan 8.270 nan 0.000 0.429 220 L N 0.468 121.712 121.223 0.034 0.000 2.362 220 L HA -0.108 4.232 4.340 -0.000 0.000 0.219 220 L C 2.281 179.157 176.870 0.009 0.000 1.134 220 L CA 1.062 55.912 54.840 0.018 0.000 0.807 220 L CB -0.220 41.852 42.059 0.021 0.000 0.927 220 L HN 0.297 nan 8.230 nan 0.000 0.447 221 S N -1.121 114.582 115.700 0.004 0.000 2.558 221 S HA 0.070 4.540 4.470 -0.000 0.000 0.217 221 S C 0.909 175.478 174.600 -0.052 0.000 0.975 221 S CA -0.341 57.855 58.200 -0.007 0.000 0.912 221 S CB -0.003 63.201 63.200 0.006 0.000 0.776 221 S HN 0.286 nan 8.310 nan 0.000 0.526 222 R N 1.299 121.726 120.500 -0.121 0.000 2.428 222 R HA 0.477 4.817 4.340 -0.000 0.000 0.294 222 R C -0.850 175.351 176.300 -0.165 0.000 1.000 222 R CA -0.593 55.337 56.100 -0.284 0.000 0.960 222 R CB 0.807 30.686 30.300 -0.702 0.000 1.076 222 R HN 0.178 nan 8.270 nan 0.000 0.475 223 E N 4.288 124.458 120.200 -0.049 0.000 2.259 223 E HA 0.149 4.499 4.350 -0.000 0.000 0.281 223 E C -2.102 174.595 176.600 0.161 0.000 1.037 223 E CA -2.003 54.440 56.400 0.072 0.000 0.854 223 E CB 0.726 30.487 29.700 0.102 0.000 1.051 223 E HN 0.229 nan 8.360 nan 0.000 0.409 224 P HA 0.056 nan 4.420 nan 0.000 0.269 224 P C -0.725 176.648 177.300 0.122 0.000 1.209 224 P CA 0.121 63.299 63.100 0.130 0.000 0.776 224 P CB 0.829 32.591 31.700 0.102 0.000 0.876 225 R N 2.049 122.611 120.500 0.105 0.000 2.856 225 R HA 0.508 4.848 4.340 -0.000 0.000 0.258 225 R C -1.917 174.416 176.300 0.055 0.000 1.066 225 R CA -2.116 54.016 56.100 0.052 0.000 1.045 225 R CB 0.302 30.592 30.300 -0.016 0.000 1.178 225 R HN 0.435 nan 8.270 nan 0.000 0.499 226 P HA -0.061 nan 4.420 nan 0.000 0.264 226 P C -0.472 176.876 177.300 0.079 0.000 1.183 226 P CA 0.437 63.571 63.100 0.056 0.000 0.763 226 P CB 0.513 32.238 31.700 0.041 0.000 0.807 227 L N 5.132 126.411 121.223 0.094 0.000 2.461 227 L HA 0.199 4.539 4.340 -0.000 0.000 0.272 227 L C -1.147 175.801 176.870 0.129 0.000 1.197 227 L CA -1.657 53.255 54.840 0.120 0.000 0.836 227 L CB -0.089 42.034 42.059 0.106 0.000 1.105 227 L HN 0.352 nan 8.230 nan 0.000 0.477 228 P HA 0.126 nan 4.420 nan 0.000 0.277 228 P C -1.391 175.971 177.300 0.103 0.000 1.276 228 P CA -0.584 62.596 63.100 0.134 0.000 0.788 228 P CB 0.908 32.694 31.700 0.144 0.000 1.114 229 K N 0.446 120.870 120.400 0.041 0.000 2.376 229 K HA 0.395 4.715 4.320 -0.000 0.000 0.257 229 K C -0.946 175.592 176.600 -0.103 0.000 0.939 229 K CA -0.939 55.356 56.287 0.014 0.000 0.809 229 K CB 0.994 33.505 32.500 0.018 0.000 1.121 229 K HN 0.274 nan 8.250 nan 0.000 0.425 230 L N 5.681 126.791 121.223 -0.188 0.000 2.331 230 L HA 0.374 4.714 4.340 -0.000 0.000 0.278 230 L C -1.027 175.702 176.870 -0.234 0.000 1.106 230 L CA -0.057 54.539 54.840 -0.406 0.000 0.824 230 L CB 0.650 42.250 42.059 -0.764 0.000 1.142 230 L HN 0.539 nan 8.230 nan 0.000 0.443 231 I N 6.976 127.430 120.570 -0.192 0.000 2.389 231 I HA 0.326 4.496 4.170 -0.000 0.000 0.288 231 I C -0.283 175.778 176.117 -0.094 0.000 0.999 231 I CA -0.353 60.881 61.300 -0.109 0.000 1.129 231 I CB 1.527 39.472 38.000 -0.092 0.000 1.288 231 I HN 0.550 nan 8.210 nan 0.000 0.444 232 I N 6.716 127.251 120.570 -0.059 0.000 2.330 232 I HA 0.227 4.397 4.170 -0.000 0.000 0.286 232 I C 1.389 177.444 176.117 -0.104 0.000 1.025 232 I CA -0.575 60.675 61.300 -0.083 0.000 1.197 232 I CB 1.092 39.109 38.000 0.028 0.000 1.358 232 I HN 0.460 nan 8.210 nan 0.000 0.467 233 K N 5.129 125.434 120.400 -0.160 0.000 2.362 233 K HA 0.012 4.332 4.320 -0.000 0.000 0.200 233 K C 0.846 177.373 176.600 -0.122 0.000 1.046 233 K CA 0.727 56.938 56.287 -0.128 0.000 0.952 233 K CB 0.172 32.590 32.500 -0.137 0.000 0.753 233 K HN 0.534 nan 8.250 nan 0.000 0.466 234 R N 0.401 120.809 120.500 -0.154 0.000 2.808 234 R HA 0.204 4.544 4.340 -0.000 0.000 0.272 234 R C -1.193 175.015 176.300 -0.153 0.000 0.995 234 R CA -0.664 55.346 56.100 -0.150 0.000 0.917 234 R CB 1.490 31.681 30.300 -0.182 0.000 1.217 234 R HN -0.301 nan 8.270 nan 0.000 0.471 235 K N 3.412 123.724 120.400 -0.145 0.000 2.478 235 K HA 0.356 4.676 4.320 -0.000 0.000 0.236 235 K C -2.510 173.962 176.600 -0.213 0.000 1.021 235 K CA -1.876 54.327 56.287 -0.140 0.000 1.010 235 K CB 1.374 33.833 32.500 -0.068 0.000 1.331 235 K HN 0.452 nan 8.250 nan 0.000 0.470 236 P HA 0.073 nan 4.420 nan 0.000 0.270 236 P C 0.805 177.968 177.300 -0.228 0.000 1.223 236 P CA 0.232 63.094 63.100 -0.397 0.000 0.785 236 P CB 0.714 31.946 31.700 -0.781 0.000 0.923 237 E N -0.062 120.052 120.200 -0.144 0.000 2.268 237 E HA 0.025 4.375 4.350 -0.000 0.000 0.195 237 E C 0.907 177.480 176.600 -0.045 0.000 0.995 237 E CA 1.356 57.714 56.400 -0.071 0.000 0.836 237 E CB -0.307 29.370 29.700 -0.037 0.000 0.763 237 E HN 0.613 nan 8.360 nan 0.000 0.491 238 S N -2.603 113.063 115.700 -0.056 0.000 2.643 238 S HA 0.446 4.916 4.470 -0.000 0.000 0.270 238 S C 0.446 175.037 174.600 -0.014 0.000 1.166 238 S CA -0.027 58.161 58.200 -0.020 0.000 0.815 238 S CB 0.749 63.985 63.200 0.059 0.000 1.139 238 S HN 0.399 nan 8.310 nan 0.000 0.472 239 I N 0.382 120.884 120.570 -0.114 0.000 2.700 239 I HA 0.183 4.353 4.170 -0.000 0.000 0.261 239 I C 0.585 176.643 176.117 -0.098 0.000 1.219 239 I CA 1.060 62.304 61.300 -0.093 0.000 1.463 239 I CB -0.623 37.126 38.000 -0.418 0.000 1.092 239 I HN 0.634 nan 8.210 nan 0.000 0.452 240 F N -0.377 119.694 119.950 0.202 0.000 2.727 240 F HA 0.200 4.727 4.527 -0.000 0.000 0.302 240 F C 1.323 177.204 175.800 0.136 0.000 1.097 240 F CA -0.077 58.023 58.000 0.166 0.000 1.330 240 F CB -0.309 38.753 39.000 0.104 0.000 1.084 240 F HN 0.058 nan 8.300 nan 0.000 0.578 241 D N -1.192 119.335 120.400 0.212 0.000 2.424 241 D HA 0.037 4.677 4.640 -0.000 0.000 0.220 241 D C -0.095 176.191 176.300 -0.023 0.000 1.150 241 D CA 0.089 54.133 54.000 0.074 0.000 0.831 241 D CB -0.040 40.750 40.800 -0.018 0.000 0.981 241 D HN 0.129 nan 8.370 nan 0.000 0.500 242 Y N 1.082 121.433 120.300 0.085 0.000 2.326 242 Y HA 0.280 4.830 4.550 -0.000 0.000 0.333 242 Y C 1.201 177.154 175.900 0.088 0.000 1.240 242 Y CA 0.077 58.213 58.100 0.060 0.000 1.365 242 Y CB 0.838 39.402 38.460 0.174 0.000 1.289 242 Y HN -0.377 nan 8.280 nan 0.000 0.548 243 R N 1.203 121.795 120.500 0.153 0.000 2.807 243 R HA 0.238 4.578 4.340 -0.000 0.000 0.276 243 R C 0.289 176.704 176.300 0.193 0.000 0.979 243 R CA -0.807 55.395 56.100 0.169 0.000 0.928 243 R CB 1.008 31.352 30.300 0.074 0.000 1.191 243 R HN 0.683 nan 8.270 nan 0.000 0.471 244 F N 2.870 122.904 119.950 0.140 0.000 2.091 244 F HA -0.243 4.284 4.527 -0.000 0.000 0.299 244 F C 2.184 178.017 175.800 0.055 0.000 1.103 244 F CA 2.168 60.223 58.000 0.091 0.000 1.228 244 F CB 0.206 39.192 39.000 -0.024 0.000 0.984 244 F HN 0.633 nan 8.300 nan 0.000 0.477 245 E N -0.523 119.709 120.200 0.054 0.000 2.472 245 E HA -0.200 4.150 4.350 -0.000 0.000 0.200 245 E C 1.064 177.523 176.600 -0.233 0.000 1.046 245 E CA 1.214 57.566 56.400 -0.080 0.000 0.871 245 E CB -0.803 28.918 29.700 0.034 0.000 0.806 245 E HN 0.462 nan 8.360 nan 0.000 0.533 246 D N 0.259 120.426 120.400 -0.388 0.000 2.312 246 D HA 0.011 4.651 4.640 -0.000 0.000 0.211 246 D C -0.227 175.623 176.300 -0.749 0.000 0.964 246 D CA 0.532 54.174 54.000 -0.596 0.000 0.877 246 D CB -0.123 40.212 40.800 -0.776 0.000 0.924 246 D HN 0.167 nan 8.370 nan 0.000 0.515 247 F N 0.431 120.227 119.950 -0.256 0.000 2.443 247 F HA 0.510 5.037 4.527 -0.000 0.000 0.335 247 F C 0.542 176.132 175.800 -0.351 0.000 1.104 247 F CA -0.997 56.809 58.000 -0.324 0.000 1.013 247 F CB 1.627 40.379 39.000 -0.412 0.000 1.136 247 F HN -0.402 nan 8.300 nan 0.000 0.470 248 E N 1.974 122.093 120.200 -0.135 0.000 2.356 248 E HA 0.600 4.950 4.350 -0.000 0.000 0.275 248 E C -1.809 174.667 176.600 -0.206 0.000 0.904 248 E CA -0.513 55.787 56.400 -0.166 0.000 0.757 248 E CB 1.669 31.294 29.700 -0.125 0.000 1.232 248 E HN 0.373 nan 8.360 nan 0.000 0.442 249 I N 2.993 123.446 120.570 -0.196 0.000 2.406 249 I HA 0.364 4.534 4.170 -0.000 0.000 0.290 249 I C -0.240 175.823 176.117 -0.091 0.000 0.999 249 I CA -0.536 60.641 61.300 -0.206 0.000 1.124 249 I CB 1.508 39.344 38.000 -0.273 0.000 1.289 249 I HN 0.578 nan 8.210 nan 0.000 0.441 250 E N 3.262 123.426 120.200 -0.061 0.000 2.207 250 E HA 0.531 4.881 4.350 -0.000 0.000 0.270 250 E C 0.414 177.034 176.600 0.033 0.000 0.927 250 E CA -0.689 55.705 56.400 -0.010 0.000 0.799 250 E CB 1.961 31.651 29.700 -0.017 0.000 1.172 250 E HN 0.832 nan 8.360 nan 0.000 0.404 251 G N 1.964 110.792 108.800 0.046 0.000 2.221 251 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.265 251 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.265 251 G C -0.599 174.367 174.900 0.110 0.000 1.041 251 G CA 0.337 45.471 45.100 0.057 0.000 0.807 251 G HN 0.470 nan 8.290 nan 0.000 0.502 252 Y N 1.059 121.340 120.300 -0.031 0.000 2.425 252 Y HA 0.534 5.084 4.550 -0.000 0.000 0.347 252 Y C -0.067 175.808 175.900 -0.042 0.000 0.976 252 Y CA -1.642 56.437 58.100 -0.035 0.000 1.190 252 Y CB 1.395 39.827 38.460 -0.047 0.000 1.136 252 Y HN 0.151 nan 8.280 nan 0.000 0.517 253 D N 8.960 129.139 120.400 -0.370 0.000 2.443 253 D HA 0.313 4.953 4.640 -0.000 0.000 0.281 253 D C -3.019 172.989 176.300 -0.487 0.000 1.210 253 D CA -1.867 51.910 54.000 -0.372 0.000 0.875 253 D CB 0.911 41.595 40.800 -0.193 0.000 1.125 253 D HN 0.261 nan 8.370 nan 0.000 0.503 254 P HA 0.217 nan 4.420 nan 0.000 0.280 254 P C -0.113 177.004 177.300 -0.306 0.000 1.272 254 P CA -0.443 62.359 63.100 -0.495 0.000 0.819 254 P CB 1.308 32.626 31.700 -0.635 0.000 1.122 255 H N -0.440 118.544 119.070 -0.143 0.000 2.597 255 H HA 0.225 4.781 4.556 -0.000 0.000 0.370 255 H C -1.771 173.517 175.328 -0.067 0.000 1.281 255 H CA -1.007 54.995 56.048 -0.076 0.000 1.422 255 H CB -0.472 29.270 29.762 -0.032 0.000 1.524 255 H HN 0.279 nan 8.280 nan 0.000 0.607 256 P HA -0.033 nan 4.420 nan 0.000 0.268 256 P C 0.192 177.527 177.300 0.058 0.000 1.208 256 P CA 0.091 63.224 63.100 0.054 0.000 0.777 256 P CB 0.325 32.061 31.700 0.061 0.000 0.875 257 G N 1.628 110.455 108.800 0.045 0.000 2.594 257 G HA2 0.420 4.380 3.960 -0.000 0.000 0.243 257 G HA3 0.420 4.380 3.960 -0.000 0.000 0.243 257 G C -0.645 174.302 174.900 0.078 0.000 1.229 257 G CA -0.390 44.739 45.100 0.048 0.000 0.843 257 G HN 0.416 nan 8.290 nan 0.000 0.578 258 I N 0.793 121.420 120.570 0.096 0.000 2.447 258 I HA 0.240 4.409 4.170 -0.000 0.000 0.287 258 I C 0.119 176.348 176.117 0.187 0.000 1.023 258 I CA -0.741 60.659 61.300 0.166 0.000 1.083 258 I CB 2.184 40.360 38.000 0.293 0.000 1.245 258 I HN 0.352 nan 8.210 nan 0.000 0.434 259 K N 4.174 124.665 120.400 0.152 0.000 2.355 259 K HA 0.534 4.854 4.320 -0.000 0.000 0.270 259 K C -0.044 176.671 176.600 0.192 0.000 1.003 259 K CA -0.326 56.044 56.287 0.139 0.000 0.957 259 K CB 1.007 33.565 32.500 0.096 0.000 0.939 259 K HN 0.695 nan 8.250 nan 0.000 0.482 260 A N 4.532 127.456 122.820 0.173 0.000 2.508 260 A HA 0.303 4.623 4.320 -0.000 0.000 0.336 260 A C -2.253 175.437 177.584 0.177 0.000 1.360 260 A CA -1.504 50.620 52.037 0.146 0.000 0.841 260 A CB 0.091 19.188 19.000 0.162 0.000 1.136 260 A HN 0.450 nan 8.150 nan 0.000 0.489 261 P HA 0.367 nan 4.420 nan 0.000 0.276 261 P C -0.281 177.138 177.300 0.197 0.000 1.230 261 P CA 0.086 63.286 63.100 0.167 0.000 0.776 261 P CB 1.417 33.187 31.700 0.116 0.000 0.888 262 V N -0.376 119.581 119.914 0.071 0.000 2.735 262 V HA 0.861 4.981 4.120 -0.000 0.000 0.310 262 V C -0.140 175.913 176.094 -0.068 0.000 1.061 262 V CA -1.304 60.980 62.300 -0.026 0.000 0.913 262 V CB 1.432 33.237 31.823 -0.030 0.000 1.005 262 V HN 0.729 nan 8.190 nan 0.000 0.428 263 A N 4.567 127.313 122.820 -0.123 0.000 2.287 263 A HA 0.921 5.241 4.320 -0.000 0.000 0.273 263 A C 0.007 177.535 177.584 -0.094 0.000 1.091 263 A CA -0.317 51.663 52.037 -0.095 0.000 0.817 263 A CB 0.494 19.435 19.000 -0.099 0.000 1.069 263 A HN 1.639 nan 8.150 nan 0.000 0.492 264 I N 0.000 120.526 120.570 -0.073 0.000 2.984 264 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 264 I CA 0.000 61.254 61.300 -0.076 0.000 1.566 264 I CB 0.000 37.957 38.000 -0.072 0.000 1.214 264 I HN 0.000 nan 8.210 nan 0.000 0.494