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 1jg0_1_A DATA FIRST_RESID 2 DATA SEQUENCE KQYLELMQKV LDEGTQKNDA TGTGTLSIFG HQMRFNLQDG FPLVTTKRCH DATA SEQUENCE LRSIIHELLW FLQGDTNIAY LHENNVTIWD EWADENGDLG PVYGKQWRAW DATA SEQUENCE PTPDGAHIDQ ITTVLNQLKN DPDSRRIIVS AWNVGELDKM ALAPCHAFFQ DATA SEQUENCE FYVADGKLSC QLYQRSCDVF LGLPFNIASY ALLVHMMAQQ CDLEVGDFVW DATA SEQUENCE TGGDTHLYSN HMDQTHLQLS REPRPLPKLI IKRKPESIFD YRFEDFEIEG DATA SEQUENCE YDPHPGIKAP VA 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 0.000 176.634 176.600 0.057 0.000 0.988 2 K CA 0.000 56.329 56.287 0.069 0.000 0.838 2 K CB 0.000 32.526 32.500 0.043 0.000 1.064 3 Q N 0.116 119.946 119.800 0.049 0.000 2.135 3 Q HA -0.095 4.244 4.340 -0.001 0.000 0.204 3 Q C 1.867 177.901 176.000 0.057 0.000 0.981 3 Q CA 2.233 58.029 55.803 -0.011 0.000 0.856 3 Q CB -0.424 28.181 28.738 -0.221 0.000 0.902 3 Q HN 0.415 nan 8.270 nan 0.000 0.425 4 Y N 0.695 121.013 120.300 0.030 0.000 2.163 4 Y HA -0.150 4.400 4.550 0.000 0.000 0.288 4 Y C 1.626 177.490 175.900 -0.059 0.000 1.136 4 Y CA 1.320 59.407 58.100 -0.022 0.000 1.147 4 Y CB -0.058 38.392 38.460 -0.016 0.000 0.987 4 Y HN 0.031 nan 8.280 nan 0.000 0.509 5 L N -0.108 121.108 121.223 -0.012 0.000 2.093 5 L HA -0.182 4.158 4.340 -0.001 0.000 0.208 5 L C 2.300 179.082 176.870 -0.147 0.000 1.085 5 L CA 1.561 56.338 54.840 -0.105 0.000 0.755 5 L CB -0.580 41.483 42.059 0.007 0.000 0.904 5 L HN 0.303 nan 8.230 nan 0.000 0.435 6 E N 0.157 120.302 120.200 -0.093 0.000 2.077 6 E HA -0.266 4.084 4.350 -0.001 0.000 0.193 6 E C 2.111 178.630 176.600 -0.135 0.000 0.989 6 E CA 1.186 57.539 56.400 -0.079 0.000 0.800 6 E CB -0.175 29.508 29.700 -0.028 0.000 0.746 6 E HN 0.271 nan 8.360 nan 0.000 0.452 7 L N 0.800 121.891 121.223 -0.221 0.000 2.056 7 L HA -0.131 4.208 4.340 -0.001 0.000 0.207 7 L C 2.300 178.950 176.870 -0.367 0.000 1.078 7 L CA 1.633 56.242 54.840 -0.386 0.000 0.749 7 L CB -0.370 41.364 42.059 -0.542 0.000 0.901 7 L HN 0.125 nan 8.230 nan 0.000 0.433 8 M N -1.120 118.229 119.600 -0.418 0.000 2.086 8 M HA -0.265 4.215 4.480 -0.001 0.000 0.261 8 M C 2.333 178.501 176.300 -0.220 0.000 1.067 8 M CA 2.096 57.187 55.300 -0.348 0.000 1.116 8 M CB -0.124 32.233 32.600 -0.405 0.000 1.348 8 M HN 0.442 nan 8.290 nan 0.000 0.407 9 Q N 0.748 120.439 119.800 -0.182 0.000 2.084 9 Q HA -0.228 4.112 4.340 -0.001 0.000 0.202 9 Q C 1.920 177.859 176.000 -0.100 0.000 0.978 9 Q CA 2.229 57.959 55.803 -0.122 0.000 0.844 9 Q CB -0.258 28.429 28.738 -0.086 0.000 0.898 9 Q HN 0.520 nan 8.270 nan 0.000 0.426 10 K N -0.937 119.399 120.400 -0.108 0.000 2.026 10 K HA -0.123 4.197 4.320 -0.001 0.000 0.208 10 K C 1.831 178.385 176.600 -0.076 0.000 1.048 10 K CA 1.538 57.780 56.287 -0.076 0.000 0.929 10 K CB -0.111 32.349 32.500 -0.067 0.000 0.713 10 K HN 0.158 nan 8.250 nan 0.000 0.439 11 V N 1.565 121.410 119.914 -0.115 0.000 2.407 11 V HA -0.236 3.884 4.120 -0.001 0.000 0.248 11 V C 2.245 178.301 176.094 -0.062 0.000 1.055 11 V CA 1.390 63.639 62.300 -0.085 0.000 1.049 11 V CB -0.377 31.381 31.823 -0.108 0.000 0.662 11 V HN 0.345 nan 8.190 nan 0.000 0.455 12 L N 0.207 121.380 121.223 -0.082 0.000 2.023 12 L HA -0.098 4.241 4.340 -0.001 0.000 0.205 12 L C 2.062 178.912 176.870 -0.034 0.000 1.073 12 L CA 2.062 56.861 54.840 -0.070 0.000 0.745 12 L CB -0.762 41.226 42.059 -0.117 0.000 0.900 12 L HN 0.268 nan 8.230 nan 0.000 0.435 13 D N -0.365 120.014 120.400 -0.034 0.000 2.097 13 D HA -0.134 4.505 4.640 -0.001 0.000 0.197 13 D C 1.826 178.122 176.300 -0.007 0.000 0.984 13 D CA 1.562 55.553 54.000 -0.015 0.000 0.826 13 D CB 0.052 40.843 40.800 -0.016 0.000 0.973 13 D HN 0.537 nan 8.370 nan 0.000 0.460 14 E N -0.016 120.178 120.200 -0.010 0.000 2.489 14 E HA 0.237 4.586 4.350 -0.001 0.000 0.204 14 E C 0.991 177.595 176.600 0.007 0.000 1.006 14 E CA -0.229 56.172 56.400 0.002 0.000 0.936 14 E CB 0.874 30.578 29.700 0.008 0.000 1.002 14 E HN 0.025 nan 8.360 nan 0.000 0.488 15 G N 1.257 110.057 108.800 -0.000 0.000 2.491 15 G HA2 0.139 4.098 3.960 -0.001 0.000 0.242 15 G HA3 0.139 4.098 3.960 -0.001 0.000 0.242 15 G C -0.063 174.844 174.900 0.011 0.000 1.266 15 G CA -0.169 44.936 45.100 0.008 0.000 0.844 15 G HN -0.102 nan 8.290 nan 0.000 0.571 16 T N 1.243 115.807 114.554 0.016 0.000 2.882 16 T HA 0.335 4.685 4.350 -0.001 0.000 0.287 16 T C 0.350 175.051 174.700 0.002 0.000 0.992 16 T CA -0.190 61.916 62.100 0.009 0.000 1.076 16 T CB 1.564 70.438 68.868 0.010 0.000 0.961 16 T HN 0.604 nan 8.240 nan 0.000 0.490 17 Q N 2.038 121.838 119.800 -0.000 0.000 2.340 17 Q HA 0.345 4.684 4.340 -0.001 0.000 0.249 17 Q C -0.896 175.098 176.000 -0.010 0.000 0.957 17 Q CA 0.281 56.082 55.803 -0.004 0.000 0.882 17 Q CB 0.534 29.273 28.738 0.002 0.000 1.235 17 Q HN 0.479 nan 8.270 nan 0.000 0.439 18 K N 3.697 124.087 120.400 -0.017 0.000 2.652 18 K HA 0.386 4.706 4.320 -0.001 0.000 0.249 18 K C -1.369 175.223 176.600 -0.013 0.000 0.986 18 K CA -0.653 55.621 56.287 -0.021 0.000 0.867 18 K CB 1.297 33.773 32.500 -0.041 0.000 1.201 18 K HN 0.624 nan 8.250 nan 0.000 0.450 19 N N 3.894 122.592 118.700 -0.003 0.000 2.476 19 N HA 0.170 4.910 4.740 -0.001 0.000 0.257 19 N C -0.940 174.574 175.510 0.006 0.000 0.970 19 N CA -0.131 52.923 53.050 0.007 0.000 0.938 19 N CB 1.563 40.056 38.487 0.009 0.000 1.144 19 N HN 0.692 nan 8.380 nan 0.000 0.500 20 D N 0.397 120.804 120.400 0.012 0.000 3.389 20 D HA 0.206 4.846 4.640 -0.001 0.000 0.214 20 D C -0.086 176.227 176.300 0.022 0.000 1.412 20 D CA -0.408 53.599 54.000 0.012 0.000 1.099 20 D CB -0.315 40.488 40.800 0.004 0.000 1.232 20 D HN 0.228 nan 8.370 nan 0.000 0.604 21 A N 0.007 122.843 122.820 0.026 0.000 2.573 21 A HA 0.319 4.639 4.320 -0.001 0.000 0.250 21 A C 0.931 178.539 177.584 0.040 0.000 1.049 21 A CA 1.496 53.553 52.037 0.034 0.000 0.767 21 A CB -0.961 18.063 19.000 0.040 0.000 0.965 21 A HN 0.667 nan 8.150 nan 0.000 0.514 22 T N 1.081 115.656 114.554 0.034 0.000 9.545 22 T HA -0.267 4.083 4.350 -0.001 0.000 0.344 22 T C 2.082 176.799 174.700 0.029 0.000 1.908 22 T CA 2.874 64.993 62.100 0.032 0.000 3.011 22 T CB -1.573 67.318 68.868 0.038 0.000 2.298 22 T HN 2.752 nan 8.240 nan 0.000 0.992 23 G N -0.125 108.694 108.800 0.032 0.000 2.391 23 G HA2 -0.116 3.843 3.960 -0.001 0.000 0.204 23 G HA3 -0.116 3.843 3.960 -0.001 0.000 0.204 23 G C 0.250 175.174 174.900 0.040 0.000 1.012 23 G CA 0.384 45.502 45.100 0.029 0.000 0.651 23 G HN 1.788 nan 8.290 nan 0.000 0.494 24 T N 1.078 115.663 114.554 0.053 0.000 2.609 24 T HA 0.450 4.800 4.350 -0.001 0.000 0.257 24 T C 0.924 175.690 174.700 0.110 0.000 1.032 24 T CA 0.741 62.894 62.100 0.087 0.000 1.244 24 T CB 0.888 69.823 68.868 0.111 0.000 1.003 24 T HN 1.533 nan 8.240 nan 0.000 0.507 25 G N 2.704 111.559 108.800 0.092 0.000 2.477 25 G HA2 0.677 4.636 3.960 -0.001 0.000 0.304 25 G HA3 0.677 4.636 3.960 -0.001 0.000 0.304 25 G C -0.122 174.804 174.900 0.044 0.000 1.175 25 G CA -0.438 44.694 45.100 0.053 0.000 0.907 25 G HN 1.179 nan 8.290 nan 0.000 0.509 26 T N -1.977 112.555 114.554 -0.037 0.000 2.843 26 T HA 0.628 4.978 4.350 -0.001 0.000 0.302 26 T C -0.885 173.784 174.700 -0.051 0.000 1.232 26 T CA -0.857 61.180 62.100 -0.105 0.000 1.009 26 T CB 1.549 70.239 68.868 -0.298 0.000 1.254 26 T HN 0.350 nan 8.240 nan 0.000 0.504 27 L N 2.795 124.000 121.223 -0.030 0.000 2.298 27 L HA 0.686 5.025 4.340 -0.001 0.000 0.284 27 L C 0.062 176.940 176.870 0.014 0.000 1.013 27 L CA -0.679 54.157 54.840 -0.006 0.000 0.824 27 L CB 1.607 43.664 42.059 -0.004 0.000 1.221 27 L HN 1.064 nan 8.230 nan 0.000 0.418 28 S N 4.188 119.904 115.700 0.026 0.000 2.569 28 S HA 0.828 5.297 4.470 -0.001 0.000 0.280 28 S C -0.646 173.998 174.600 0.074 0.000 1.111 28 S CA -0.811 57.430 58.200 0.069 0.000 0.887 28 S CB 2.503 65.762 63.200 0.098 0.000 1.095 28 S HN 0.542 nan 8.310 nan 0.000 0.476 29 I N -1.451 119.179 120.570 0.099 0.000 3.067 29 I HA 0.856 5.026 4.170 -0.001 0.000 0.312 29 I C -1.593 174.652 176.117 0.213 0.000 1.073 29 I CA -1.315 60.057 61.300 0.120 0.000 1.016 29 I CB 1.940 39.984 38.000 0.074 0.000 1.227 29 I HN 0.651 nan 8.210 nan 0.000 0.456 30 F N 2.301 122.273 119.950 0.036 0.000 2.507 30 F HA 0.753 5.279 4.527 -0.001 0.000 0.328 30 F C 0.174 175.991 175.800 0.029 0.000 1.136 30 F CA -0.181 57.838 58.000 0.032 0.000 0.930 30 F CB 1.362 40.375 39.000 0.021 0.000 1.166 30 F HN 0.961 nan 8.300 nan 0.000 0.436 31 G N 5.325 113.785 108.800 -0.567 0.000 3.391 31 G HA2 0.057 4.016 3.960 -0.001 0.000 0.683 31 G HA3 0.057 4.016 3.960 -0.001 0.000 0.683 31 G C -1.645 173.173 174.900 -0.136 0.000 1.071 31 G CA -0.352 44.462 45.100 -0.477 0.000 0.904 31 G HN 1.174 nan 8.290 nan 0.000 0.452 32 H N 1.498 120.425 119.070 -0.239 0.000 3.037 32 H HA 0.737 5.293 4.556 -0.001 0.000 0.355 32 H C -1.107 174.160 175.328 -0.101 0.000 1.263 32 H CA -0.410 55.587 56.048 -0.085 0.000 1.129 32 H CB 2.543 32.351 29.762 0.077 0.000 1.861 32 H HN 0.778 nan 8.280 nan 0.000 0.546 33 Q N 3.818 123.303 119.800 -0.525 0.000 2.309 33 Q HA 0.512 4.852 4.340 -0.001 0.000 0.273 33 Q C -1.599 174.252 176.000 -0.248 0.000 1.040 33 Q CA -0.773 54.877 55.803 -0.255 0.000 0.834 33 Q CB 2.432 31.004 28.738 -0.277 0.000 1.345 33 Q HN 0.667 nan 8.270 nan 0.000 0.414 34 M N 1.333 120.909 119.600 -0.040 0.000 2.575 34 M HA 0.662 5.142 4.480 -0.001 0.000 0.284 34 M C -1.387 174.731 176.300 -0.302 0.000 1.253 34 M CA -1.060 54.133 55.300 -0.178 0.000 0.861 34 M CB 2.745 35.262 32.600 -0.139 0.000 1.733 34 M HN 0.554 nan 8.290 nan 0.000 0.462 35 R N 1.343 121.563 120.500 -0.465 0.000 2.621 35 R HA 0.756 5.095 4.340 -0.001 0.000 0.292 35 R C -2.295 173.681 176.300 -0.540 0.000 0.969 35 R CA -0.409 55.464 56.100 -0.378 0.000 0.887 35 R CB 1.729 31.903 30.300 -0.211 0.000 1.180 35 R HN 0.783 nan 8.270 nan 0.000 0.450 36 F N 2.487 122.448 119.950 0.018 0.000 2.445 36 F HA 0.306 4.833 4.527 -0.000 0.000 0.348 36 F C 0.245 176.087 175.800 0.069 0.000 1.125 36 F CA -0.748 57.287 58.000 0.058 0.000 0.983 36 F CB 1.704 40.766 39.000 0.103 0.000 1.198 36 F HN 0.497 nan 8.300 nan 0.000 0.436 37 N N 4.328 123.139 118.700 0.185 0.000 2.399 37 N HA 0.162 4.902 4.740 -0.001 0.000 0.259 37 N C 0.969 176.577 175.510 0.163 0.000 1.160 37 N CA -0.234 52.900 53.050 0.139 0.000 0.946 37 N CB 0.660 39.200 38.487 0.089 0.000 1.156 37 N HN 0.744 nan 8.380 nan 0.000 0.489 38 L N 2.587 123.906 121.223 0.160 0.000 2.353 38 L HA -0.179 4.160 4.340 -0.001 0.000 0.220 38 L C 2.011 178.977 176.870 0.161 0.000 1.133 38 L CA 0.924 55.859 54.840 0.157 0.000 0.798 38 L CB -0.322 41.795 42.059 0.097 0.000 0.922 38 L HN 0.720 nan 8.230 nan 0.000 0.445 39 Q N -0.375 119.498 119.800 0.122 0.000 2.378 39 Q HA -0.127 4.213 4.340 -0.001 0.000 0.205 39 Q C 1.036 177.105 176.000 0.115 0.000 0.954 39 Q CA 0.662 56.534 55.803 0.115 0.000 0.901 39 Q CB 0.084 28.874 28.738 0.086 0.000 0.981 39 Q HN 0.475 nan 8.270 nan 0.000 0.483 40 D N -0.005 120.465 120.400 0.117 0.000 2.347 40 D HA 0.089 4.729 4.640 -0.001 0.000 0.215 40 D C 0.681 177.053 176.300 0.119 0.000 0.976 40 D CA 0.822 54.886 54.000 0.107 0.000 0.884 40 D CB 0.550 41.413 40.800 0.104 0.000 0.915 40 D HN 0.293 nan 8.370 nan 0.000 0.526 41 G N -0.165 108.722 108.800 0.146 0.000 2.340 41 G HA2 -0.025 3.935 3.960 -0.001 0.000 0.527 41 G HA3 -0.025 3.935 3.960 -0.001 0.000 0.527 41 G C -1.442 173.569 174.900 0.184 0.000 1.381 41 G CA -1.139 44.057 45.100 0.161 0.000 1.001 41 G HN 0.026 nan 8.290 nan 0.000 0.626 42 F N 3.224 123.190 119.950 0.026 0.000 2.472 42 F HA 0.534 5.061 4.527 -0.000 0.000 0.364 42 F C -1.132 174.624 175.800 -0.072 0.000 1.090 42 F CA -1.897 56.083 58.000 -0.033 0.000 1.188 42 F CB 1.382 40.301 39.000 -0.134 0.000 1.105 42 F HN 0.201 nan 8.300 nan 0.000 0.536 43 P HA 0.015 nan 4.420 nan 0.000 0.231 43 P C -0.830 176.153 177.300 -0.529 0.000 1.756 43 P CA 0.074 62.848 63.100 -0.543 0.000 0.990 43 P CB 0.039 31.265 31.700 -0.791 0.000 1.973 44 L N 3.815 124.901 121.223 -0.229 0.000 2.265 44 L HA 0.227 4.567 4.340 -0.001 0.000 0.289 44 L C 0.284 177.081 176.870 -0.122 0.000 1.033 44 L CA -0.998 53.728 54.840 -0.189 0.000 0.814 44 L CB 1.421 43.374 42.059 -0.177 0.000 1.203 44 L HN 0.015 nan 8.230 nan 0.000 0.423 45 V N 2.616 122.384 119.914 -0.244 0.000 2.720 45 V HA 0.165 4.285 4.120 -0.001 0.000 0.307 45 V C 1.078 177.191 176.094 0.031 0.000 1.071 45 V CA 0.830 63.009 62.300 -0.203 0.000 1.199 45 V CB 0.355 31.877 31.823 -0.501 0.000 0.900 45 V HN 1.017 nan 8.190 nan 0.000 0.494 46 T N -0.325 114.269 114.554 0.066 0.000 3.014 46 T HA -0.004 4.346 4.350 -0.001 0.000 0.250 46 T C 1.330 176.086 174.700 0.093 0.000 1.060 46 T CA 0.634 62.789 62.100 0.092 0.000 1.040 46 T CB -0.484 68.442 68.868 0.096 0.000 0.971 46 T HN 1.096 nan 8.240 nan 0.000 0.497 47 T N 0.632 115.214 114.554 0.047 0.000 3.227 47 T HA 0.196 4.546 4.350 -0.001 0.000 0.257 47 T C 0.318 175.010 174.700 -0.013 0.000 1.162 47 T CA -0.206 61.877 62.100 -0.027 0.000 1.051 47 T CB -0.785 68.029 68.868 -0.090 0.000 0.953 47 T HN 0.836 nan 8.240 nan 0.000 0.535 48 K N -0.419 119.982 120.400 0.001 0.000 2.589 48 K HA 0.364 4.683 4.320 -0.001 0.000 0.265 48 K C -1.215 175.361 176.600 -0.040 0.000 0.935 48 K CA -1.106 55.178 56.287 -0.005 0.000 0.850 48 K CB 1.308 33.790 32.500 -0.030 0.000 1.372 48 K HN -0.016 nan 8.250 nan 0.000 0.420 49 R N 2.320 122.793 120.500 -0.044 0.000 2.401 49 R HA 0.239 4.579 4.340 -0.001 0.000 0.299 49 R C -1.133 175.096 176.300 -0.119 0.000 1.064 49 R CA -0.084 55.969 56.100 -0.078 0.000 1.000 49 R CB 0.218 30.456 30.300 -0.103 0.000 0.973 49 R HN 0.706 nan 8.270 nan 0.000 0.438 50 C N 4.206 123.465 119.300 -0.068 0.000 2.561 50 C HA 0.530 4.989 4.460 -0.001 0.000 0.319 50 C C -0.672 174.195 174.990 -0.204 0.000 1.198 50 C CA -0.832 58.103 59.018 -0.139 0.000 1.665 50 C CB 1.332 28.941 27.740 -0.218 0.000 2.258 50 C HN 0.787 nan 8.230 nan 0.000 0.493 51 H N 1.829 121.035 119.070 0.227 0.000 2.492 51 H HA 0.366 4.922 4.556 -0.001 0.000 0.345 51 H C 0.181 175.597 175.328 0.148 0.000 1.136 51 H CA -0.371 55.768 56.048 0.151 0.000 1.202 51 H CB 1.650 31.490 29.762 0.130 0.000 1.524 51 H HN 0.575 nan 8.280 nan 0.000 0.506 52 L N 1.272 122.589 121.223 0.157 0.000 2.585 52 L HA 0.131 4.471 4.340 -0.001 0.000 0.226 52 L C 2.585 179.512 176.870 0.095 0.000 1.113 52 L CA 0.119 55.004 54.840 0.074 0.000 0.876 52 L CB -0.003 42.011 42.059 -0.075 0.000 1.072 52 L HN 0.510 nan 8.230 nan 0.000 0.468 53 R N 0.649 121.258 120.500 0.182 0.000 2.136 53 R HA -0.227 4.113 4.340 -0.001 0.000 0.242 53 R C 2.321 178.746 176.300 0.208 0.000 1.131 53 R CA 2.422 58.690 56.100 0.281 0.000 0.937 53 R CB -0.133 30.283 30.300 0.193 0.000 0.863 53 R HN 0.214 nan 8.270 nan 0.000 0.435 54 S N 0.315 116.060 115.700 0.076 0.000 2.368 54 S HA -0.097 4.373 4.470 -0.001 0.000 0.225 54 S C 1.882 176.480 174.600 -0.004 0.000 1.030 54 S CA 1.009 59.216 58.200 0.012 0.000 0.999 54 S CB -0.167 62.958 63.200 -0.125 0.000 0.844 54 S HN 0.249 nan 8.310 nan 0.000 0.459 55 I N 1.889 122.434 120.570 -0.042 0.000 2.226 55 I HA -0.129 4.041 4.170 -0.001 0.000 0.245 55 I C 2.109 178.189 176.117 -0.062 0.000 1.100 55 I CA 1.117 62.387 61.300 -0.050 0.000 1.374 55 I CB -1.255 36.742 38.000 -0.006 0.000 1.057 55 I HN 0.281 nan 8.210 nan 0.000 0.413 56 I N -0.322 120.211 120.570 -0.063 0.000 2.142 56 I HA -0.329 3.841 4.170 -0.001 0.000 0.240 56 I C 2.671 178.796 176.117 0.013 0.000 1.078 56 I CA 1.234 62.453 61.300 -0.135 0.000 1.343 56 I CB -0.677 37.215 38.000 -0.181 0.000 1.046 56 I HN 0.276 nan 8.210 nan 0.000 0.405 57 H N 0.431 119.620 119.070 0.199 0.000 2.352 57 H HA -0.206 4.349 4.556 -0.001 0.000 0.299 57 H C 2.124 177.552 175.328 0.167 0.000 1.097 57 H CA 1.734 57.935 56.048 0.255 0.000 1.311 57 H CB -0.254 29.570 29.762 0.104 0.000 1.377 57 H HN 0.451 nan 8.280 nan 0.000 0.504 58 E N 0.697 120.953 120.200 0.094 0.000 2.077 58 E HA -0.127 4.223 4.350 -0.001 0.000 0.193 58 E C 2.410 178.785 176.600 -0.375 0.000 0.989 58 E CA 0.344 56.660 56.400 -0.140 0.000 0.800 58 E CB -0.044 29.516 29.700 -0.234 0.000 0.746 58 E HN 0.310 nan 8.360 nan 0.000 0.452 59 L N 0.783 121.882 121.223 -0.208 0.000 2.046 59 L HA -0.195 4.144 4.340 -0.001 0.000 0.208 59 L C 2.439 179.356 176.870 0.078 0.000 1.077 59 L CA 1.097 55.899 54.840 -0.064 0.000 0.747 59 L CB -0.212 41.822 42.059 -0.041 0.000 0.896 59 L HN 0.313 nan 8.230 nan 0.000 0.432 60 L N -1.802 119.484 121.223 0.104 0.000 2.083 60 L HA -0.260 4.080 4.340 -0.001 0.000 0.209 60 L C 2.343 179.267 176.870 0.089 0.000 1.083 60 L CA 1.399 56.327 54.840 0.148 0.000 0.752 60 L CB -0.698 41.473 42.059 0.187 0.000 0.899 60 L HN 0.469 nan 8.230 nan 0.000 0.433 61 W N 0.628 121.827 121.300 -0.168 0.000 2.381 61 W HA -0.183 4.476 4.660 -0.001 0.000 0.301 61 W C 2.232 178.709 176.519 -0.069 0.000 1.205 61 W CA 1.063 58.281 57.345 -0.211 0.000 1.285 61 W CB -0.279 29.093 29.460 -0.146 0.000 1.133 61 W HN -0.034 nan 8.180 nan 0.000 0.521 62 F N 0.616 120.478 119.950 -0.147 0.000 2.069 62 F HA -0.189 4.337 4.527 -0.001 0.000 0.298 62 F C 2.317 177.980 175.800 -0.229 0.000 1.113 62 F CA 1.445 59.145 58.000 -0.500 0.000 1.214 62 F CB -1.541 37.008 39.000 -0.752 0.000 0.978 62 F HN -0.169 nan 8.300 nan 0.000 0.474 63 L N -0.578 120.823 121.223 0.296 0.000 2.265 63 L HA -0.201 4.138 4.340 -0.001 0.000 0.215 63 L C 2.340 179.382 176.870 0.286 0.000 1.117 63 L CA 0.841 55.950 54.840 0.448 0.000 0.782 63 L CB -0.535 41.813 42.059 0.481 0.000 0.914 63 L HN 0.149 nan 8.230 nan 0.000 0.441 64 Q N -0.285 119.559 119.800 0.074 0.000 2.378 64 Q HA 0.002 4.342 4.340 -0.001 0.000 0.205 64 Q C 1.786 177.709 176.000 -0.128 0.000 0.954 64 Q CA 0.965 56.743 55.803 -0.040 0.000 0.901 64 Q CB 0.193 28.877 28.738 -0.090 0.000 0.981 64 Q HN 0.575 nan 8.270 nan 0.000 0.483 65 G N 1.094 109.796 108.800 -0.163 0.000 2.179 65 G HA2 -0.229 3.731 3.960 -0.001 0.000 0.260 65 G HA3 -0.229 3.731 3.960 -0.001 0.000 0.260 65 G C -0.065 174.658 174.900 -0.296 0.000 0.977 65 G CA 0.361 45.340 45.100 -0.201 0.000 0.641 65 G HN 0.347 nan 8.290 nan 0.000 0.533 66 D N 0.716 120.896 120.400 -0.367 0.000 2.264 66 D HA 0.496 5.135 4.640 -0.001 0.000 0.250 66 D C 1.640 177.624 176.300 -0.527 0.000 1.113 66 D CA 0.631 54.447 54.000 -0.306 0.000 0.871 66 D CB 1.071 41.796 40.800 -0.126 0.000 1.167 66 D HN 0.246 nan 8.370 nan 0.000 0.447 67 T N 0.173 114.543 114.554 -0.307 0.000 3.186 67 T HA 0.099 4.449 4.350 -0.001 0.000 0.257 67 T C 0.569 175.349 174.700 0.134 0.000 1.029 67 T CA -0.690 61.249 62.100 -0.268 0.000 0.916 67 T CB -0.027 68.686 68.868 -0.259 0.000 1.041 67 T HN 0.194 nan 8.240 nan 0.000 0.562 68 N N 2.126 120.951 118.700 0.208 0.000 2.438 68 N HA 0.209 4.948 4.740 -0.001 0.000 0.282 68 N C 1.126 176.836 175.510 0.332 0.000 1.037 68 N CA -0.494 52.687 53.050 0.217 0.000 0.942 68 N CB 1.365 39.931 38.487 0.132 0.000 1.136 68 N HN 0.502 nan 8.380 nan 0.000 0.481 69 I N 1.302 121.934 120.570 0.103 0.000 3.456 69 I HA 0.038 4.208 4.170 -0.001 0.000 0.291 69 I C 1.664 177.613 176.117 -0.280 0.000 1.307 69 I CA 0.156 61.316 61.300 -0.233 0.000 1.333 69 I CB -0.230 37.504 38.000 -0.443 0.000 1.032 69 I HN 0.368 nan 8.210 nan 0.000 0.506 70 A N 1.972 124.783 122.820 -0.015 0.000 1.903 70 A HA -0.319 4.001 4.320 -0.001 0.000 0.219 70 A C 2.292 179.883 177.584 0.012 0.000 1.191 70 A CA 2.249 54.317 52.037 0.052 0.000 0.638 70 A CB -1.240 17.827 19.000 0.111 0.000 0.823 70 A HN 0.722 nan 8.150 nan 0.000 0.451 71 Y N 0.460 120.732 120.300 -0.046 0.000 2.224 71 Y HA -0.130 4.420 4.550 -0.001 0.000 0.289 71 Y C 1.901 177.666 175.900 -0.224 0.000 1.146 71 Y CA 1.763 59.825 58.100 -0.063 0.000 1.182 71 Y CB -0.211 38.299 38.460 0.083 0.000 0.983 71 Y HN 0.234 nan 8.280 nan 0.000 0.524 72 L N -1.080 119.873 121.223 -0.451 0.000 2.093 72 L HA -0.210 4.129 4.340 -0.001 0.000 0.208 72 L C 2.438 179.049 176.870 -0.432 0.000 1.085 72 L CA 1.090 55.584 54.840 -0.577 0.000 0.755 72 L CB -0.794 40.857 42.059 -0.680 0.000 0.904 72 L HN 0.272 nan 8.230 nan 0.000 0.435 73 H N 0.527 119.418 119.070 -0.299 0.000 2.353 73 H HA -0.135 4.421 4.556 -0.001 0.000 0.300 73 H C 2.121 177.287 175.328 -0.270 0.000 1.090 73 H CA 1.290 57.199 56.048 -0.231 0.000 1.327 73 H CB -0.115 29.559 29.762 -0.145 0.000 1.383 73 H HN 0.403 nan 8.280 nan 0.000 0.508 74 E N 0.218 120.317 120.200 -0.169 0.000 2.267 74 E HA -0.103 4.247 4.350 -0.001 0.000 0.197 74 E C 0.910 177.296 176.600 -0.357 0.000 0.998 74 E CA 0.636 56.899 56.400 -0.229 0.000 0.830 74 E CB 0.117 29.684 29.700 -0.222 0.000 0.751 74 E HN 0.401 nan 8.360 nan 0.000 0.491 75 N N 0.691 119.066 118.700 -0.541 0.000 2.234 75 N HA 0.009 4.748 4.740 -0.001 0.000 0.227 75 N C -0.390 174.818 175.510 -0.503 0.000 1.151 75 N CA 0.010 52.655 53.050 -0.675 0.000 0.865 75 N CB 0.382 38.096 38.487 -1.288 0.000 1.066 75 N HN 0.206 nan 8.380 nan 0.000 0.515 76 N N 0.532 119.041 118.700 -0.319 0.000 2.754 76 N HA -0.176 4.564 4.740 -0.001 0.000 0.248 76 N C -1.325 174.057 175.510 -0.214 0.000 1.093 76 N CA -0.048 52.872 53.050 -0.216 0.000 0.699 76 N CB -0.722 37.648 38.487 -0.196 0.000 1.016 76 N HN -0.134 nan 8.380 nan 0.000 0.552 77 V N 1.992 121.758 119.914 -0.247 0.000 2.328 77 V HA 0.210 4.330 4.120 -0.001 0.000 0.278 77 V C 1.444 177.445 176.094 -0.155 0.000 1.021 77 V CA 0.206 62.379 62.300 -0.212 0.000 0.838 77 V CB 1.262 32.927 31.823 -0.263 0.000 0.999 77 V HN 0.422 nan 8.190 nan 0.000 0.447 78 T N 1.094 115.583 114.554 -0.108 0.000 3.086 78 T HA 0.163 4.512 4.350 -0.001 0.000 0.250 78 T C 1.634 176.300 174.700 -0.057 0.000 1.074 78 T CA 0.167 62.229 62.100 -0.064 0.000 0.988 78 T CB -0.191 68.645 68.868 -0.054 0.000 0.988 78 T HN 0.384 nan 8.240 nan 0.000 0.530 79 I N -0.117 120.401 120.570 -0.088 0.000 2.147 79 I HA -0.255 3.915 4.170 -0.001 0.000 0.245 79 I C 1.790 177.837 176.117 -0.116 0.000 1.059 79 I CA 1.926 63.147 61.300 -0.132 0.000 1.320 79 I CB -0.322 37.578 38.000 -0.168 0.000 1.021 79 I HN 0.397 nan 8.210 nan 0.000 0.415 80 W N 0.174 121.480 121.300 0.011 0.000 3.220 80 W HA 0.088 4.748 4.660 -0.000 0.000 0.328 80 W C 1.809 178.383 176.519 0.092 0.000 1.205 80 W CA -0.347 57.106 57.345 0.180 0.000 1.773 80 W CB -0.325 29.188 29.460 0.089 0.000 1.086 80 W HN 0.013 nan 8.180 nan 0.000 0.622 81 D N 0.883 121.364 120.400 0.135 0.000 2.192 81 D HA -0.310 4.330 4.640 -0.001 0.000 0.189 81 D C 1.775 178.067 176.300 -0.014 0.000 1.007 81 D CA 1.943 55.989 54.000 0.076 0.000 0.859 81 D CB -0.488 40.348 40.800 0.060 0.000 0.936 81 D HN 0.294 nan 8.370 nan 0.000 0.447 82 E N -1.183 118.889 120.200 -0.213 0.000 2.331 82 E HA -0.179 4.171 4.350 -0.001 0.000 0.199 82 E C 1.155 177.336 176.600 -0.698 0.000 1.008 82 E CA 0.860 56.926 56.400 -0.556 0.000 0.843 82 E CB -0.051 29.124 29.700 -0.875 0.000 0.761 82 E HN 0.493 nan 8.360 nan 0.000 0.507 83 W N -0.119 121.272 121.300 0.151 0.000 2.940 83 W HA 0.415 5.074 4.660 -0.001 0.000 0.297 83 W C 0.712 177.342 176.519 0.184 0.000 1.149 83 W CA -0.205 57.255 57.345 0.191 0.000 1.564 83 W CB 0.176 29.818 29.460 0.303 0.000 1.010 83 W HN -0.070 nan 8.180 nan 0.000 0.578 84 A N 2.317 125.328 122.820 0.319 0.000 2.445 84 A HA 0.247 4.567 4.320 -0.001 0.000 0.242 84 A C 0.403 178.080 177.584 0.156 0.000 1.075 84 A CA 0.117 52.288 52.037 0.223 0.000 0.777 84 A CB -0.064 19.035 19.000 0.165 0.000 1.013 84 A HN 0.251 nan 8.150 nan 0.000 0.493 85 D N 0.752 121.230 120.400 0.130 0.000 2.440 85 D HA 0.103 4.743 4.640 -0.001 0.000 0.269 85 D C 0.771 177.117 176.300 0.077 0.000 1.249 85 D CA 0.039 54.096 54.000 0.094 0.000 1.055 85 D CB -0.105 40.743 40.800 0.081 0.000 1.104 85 D HN 0.598 nan 8.370 nan 0.000 0.561 86 E N -0.816 119.418 120.200 0.056 0.000 2.114 86 E HA -0.252 4.097 4.350 -0.001 0.000 0.199 86 E C 1.122 177.752 176.600 0.052 0.000 1.008 86 E CA 1.809 58.236 56.400 0.044 0.000 0.810 86 E CB -0.397 29.322 29.700 0.032 0.000 0.739 86 E HN 0.443 nan 8.360 nan 0.000 0.456 87 N N -0.790 117.942 118.700 0.055 0.000 2.398 87 N HA 0.104 4.844 4.740 -0.001 0.000 0.188 87 N C 0.508 176.064 175.510 0.077 0.000 1.122 87 N CA 0.706 53.790 53.050 0.057 0.000 0.866 87 N CB 1.121 39.635 38.487 0.045 0.000 0.970 87 N HN 0.262 nan 8.380 nan 0.000 0.462 88 G N 0.040 108.897 108.800 0.094 0.000 2.147 88 G HA2 -0.233 3.726 3.960 -0.001 0.000 0.244 88 G HA3 -0.233 3.726 3.960 -0.001 0.000 0.244 88 G C -0.841 174.119 174.900 0.099 0.000 1.005 88 G CA -0.220 44.945 45.100 0.109 0.000 0.713 88 G HN 0.263 nan 8.290 nan 0.000 0.515 89 D N -0.603 119.853 120.400 0.093 0.000 2.193 89 D HA 0.577 5.217 4.640 -0.001 0.000 0.249 89 D C 1.419 177.782 176.300 0.105 0.000 1.034 89 D CA -0.396 53.654 54.000 0.083 0.000 0.902 89 D CB 1.543 42.374 40.800 0.053 0.000 1.182 89 D HN 0.121 nan 8.370 nan 0.000 0.436 90 L N 0.664 121.937 121.223 0.084 0.000 2.817 90 L HA 0.297 4.636 4.340 -0.001 0.000 0.248 90 L C 1.201 178.087 176.870 0.027 0.000 1.133 90 L CA 0.018 54.918 54.840 0.099 0.000 0.935 90 L CB 0.293 42.389 42.059 0.061 0.000 1.266 90 L HN 0.656 nan 8.230 nan 0.000 0.535 91 G N 0.864 109.654 108.800 -0.017 0.000 2.582 91 G HA2 -0.157 3.802 3.960 -0.001 0.000 0.222 91 G HA3 -0.157 3.802 3.960 -0.001 0.000 0.222 91 G C -2.786 172.044 174.900 -0.117 0.000 1.311 91 G CA -0.909 44.157 45.100 -0.057 0.000 0.915 91 G HN -0.089 nan 8.290 nan 0.000 0.528 92 P HA 0.378 nan 4.420 nan 0.000 0.220 92 P C 0.702 177.857 177.300 -0.243 0.000 1.806 92 P CA 0.120 63.105 63.100 -0.191 0.000 0.976 92 P CB 0.068 31.652 31.700 -0.194 0.000 1.952 93 V N -2.050 117.703 119.914 -0.268 0.000 3.556 93 V HA 0.178 4.298 4.120 -0.001 0.000 0.292 93 V C 1.315 177.187 176.094 -0.370 0.000 1.030 93 V CA -0.351 61.739 62.300 -0.349 0.000 1.009 93 V CB -0.473 31.143 31.823 -0.344 0.000 1.242 93 V HN 0.154 nan 8.190 nan 0.000 0.431 94 Y N 1.690 121.786 120.300 -0.341 0.000 2.044 94 Y HA -0.369 4.181 4.550 -0.001 0.000 0.212 94 Y C 2.715 178.136 175.900 -0.798 0.000 1.239 94 Y CA 3.132 60.842 58.100 -0.650 0.000 0.969 94 Y CB -1.881 35.844 38.460 -1.225 0.000 0.768 94 Y HN 0.816 nan 8.280 nan 0.000 0.544 95 G N -1.032 107.387 108.800 -0.634 0.000 2.513 95 G HA2 -0.396 3.563 3.960 -0.001 0.000 0.219 95 G HA3 -0.396 3.563 3.960 -0.001 0.000 0.219 95 G C 1.629 176.393 174.900 -0.227 0.000 1.160 95 G CA 1.695 46.503 45.100 -0.487 0.000 0.767 95 G HN 0.357 nan 8.290 nan 0.000 0.571 96 K N 0.129 120.387 120.400 -0.236 0.000 2.057 96 K HA -0.055 4.265 4.320 -0.001 0.000 0.207 96 K C 2.660 179.261 176.600 0.000 0.000 1.049 96 K CA 1.313 57.519 56.287 -0.136 0.000 0.931 96 K CB -0.239 32.157 32.500 -0.174 0.000 0.714 96 K HN 0.247 nan 8.250 nan 0.000 0.440 97 Q N -0.974 118.850 119.800 0.039 0.000 2.123 97 Q HA -0.109 4.231 4.340 -0.001 0.000 0.199 97 Q C 2.001 178.283 176.000 0.469 0.000 0.966 97 Q CA 1.163 57.114 55.803 0.245 0.000 0.845 97 Q CB -0.429 28.448 28.738 0.233 0.000 0.907 97 Q HN 0.389 nan 8.270 nan 0.000 0.439 98 W N 1.397 122.786 121.300 0.148 0.000 2.355 98 W HA -0.092 4.568 4.660 -0.001 0.000 0.309 98 W C 2.083 178.688 176.519 0.144 0.000 1.206 98 W CA 0.814 58.262 57.345 0.172 0.000 1.284 98 W CB -0.223 29.350 29.460 0.188 0.000 1.145 98 W HN 0.122 nan 8.180 nan 0.000 0.502 99 R N -1.137 119.561 120.500 0.330 0.000 2.237 99 R HA 0.335 4.675 4.340 -0.001 0.000 0.195 99 R C 0.398 176.764 176.300 0.110 0.000 0.956 99 R CA 0.894 57.098 56.100 0.173 0.000 1.029 99 R CB -0.273 30.058 30.300 0.052 0.000 0.972 99 R HN 0.011 nan 8.270 nan 0.000 0.493 100 A N 0.432 123.331 122.820 0.130 0.000 3.474 100 A HA 0.119 4.439 4.320 -0.001 0.000 0.251 100 A C -1.142 176.598 177.584 0.260 0.000 1.062 100 A CA -0.695 51.419 52.037 0.129 0.000 0.945 100 A CB -0.161 18.770 19.000 -0.114 0.000 1.296 100 A HN 0.305 nan 8.150 nan 0.000 0.592 101 W N 2.691 124.058 121.300 0.111 0.000 2.397 101 W HA 0.291 4.950 4.660 -0.001 0.000 0.327 101 W C -3.089 173.515 176.519 0.141 0.000 1.421 101 W CA -1.662 55.743 57.345 0.100 0.000 1.288 101 W CB 0.434 29.938 29.460 0.073 0.000 1.312 101 W HN 0.270 nan 8.180 nan 0.000 0.559 102 P HA 0.012 nan 4.420 nan 0.000 0.270 102 P C -0.065 177.349 177.300 0.190 0.000 1.242 102 P CA 0.537 63.740 63.100 0.171 0.000 0.768 102 P CB 0.446 32.168 31.700 0.036 0.000 0.820 103 T N 1.718 116.340 114.554 0.112 0.000 2.904 103 T HA 0.254 4.604 4.350 -0.001 0.000 0.290 103 T C -1.617 173.107 174.700 0.039 0.000 1.018 103 T CA -1.849 60.323 62.100 0.119 0.000 1.075 103 T CB 0.365 69.258 68.868 0.041 0.000 0.986 103 T HN 0.117 nan 8.240 nan 0.000 0.523 104 P HA -0.126 nan 4.420 nan 0.000 0.217 104 P C 0.962 178.260 177.300 -0.003 0.000 1.151 104 P CA 1.013 64.130 63.100 0.028 0.000 0.849 104 P CB 0.069 31.792 31.700 0.038 0.000 0.787 105 D N -0.934 119.459 120.400 -0.012 0.000 1.802 105 D HA 0.023 4.663 4.640 -0.001 0.000 0.271 105 D C 1.140 177.406 176.300 -0.056 0.000 1.069 105 D CA 1.297 55.280 54.000 -0.029 0.000 0.950 105 D CB -0.430 40.352 40.800 -0.030 0.000 1.260 105 D HN 0.037 nan 8.370 nan 0.000 0.448 106 G N -0.628 108.126 108.800 -0.077 0.000 4.855 106 G HA2 0.564 4.524 3.960 -0.001 0.000 0.275 106 G HA3 0.564 4.524 3.960 -0.001 0.000 0.275 106 G C -0.660 174.140 174.900 -0.166 0.000 1.282 106 G CA 0.358 45.394 45.100 -0.106 0.000 0.930 106 G HN 0.487 nan 8.290 nan 0.000 0.575 107 A N 0.606 123.268 122.820 -0.263 0.000 2.524 107 A HA 0.962 5.282 4.320 -0.001 0.000 0.286 107 A C -1.324 175.931 177.584 -0.548 0.000 1.203 107 A CA -0.762 51.106 52.037 -0.282 0.000 0.736 107 A CB 1.580 20.522 19.000 -0.095 0.000 1.322 107 A HN 0.358 nan 8.150 nan 0.000 0.424 108 H N -0.605 118.502 119.070 0.061 0.000 2.865 108 H HA 0.470 5.026 4.556 -0.001 0.000 0.362 108 H C -1.483 173.896 175.328 0.084 0.000 1.114 108 H CA -0.303 55.798 56.048 0.088 0.000 1.208 108 H CB 1.503 31.299 29.762 0.058 0.000 1.727 108 H HN 0.510 nan 8.280 nan 0.000 0.534 109 I N 2.056 122.771 120.570 0.241 0.000 2.339 109 I HA 0.033 4.203 4.170 -0.001 0.000 0.290 109 I C 0.156 176.361 176.117 0.147 0.000 0.994 109 I CA -0.538 60.841 61.300 0.133 0.000 1.191 109 I CB 1.388 39.403 38.000 0.025 0.000 1.343 109 I HN 0.401 nan 8.210 nan 0.000 0.458 110 D N 6.275 126.737 120.400 0.103 0.000 2.468 110 D HA 0.110 4.750 4.640 -0.001 0.000 0.218 110 D C 0.917 177.274 176.300 0.095 0.000 1.155 110 D CA 0.045 54.112 54.000 0.113 0.000 0.924 110 D CB 0.850 41.705 40.800 0.091 0.000 1.029 110 D HN 0.502 nan 8.370 nan 0.000 0.515 111 Q N 2.581 122.439 119.800 0.095 0.000 2.124 111 Q HA -0.126 4.213 4.340 -0.001 0.000 0.202 111 Q C 1.728 177.738 176.000 0.017 0.000 0.977 111 Q CA 0.791 56.598 55.803 0.008 0.000 0.850 111 Q CB 0.406 29.120 28.738 -0.040 0.000 0.901 111 Q HN 0.596 nan 8.270 nan 0.000 0.429 112 I N 0.621 121.267 120.570 0.126 0.000 2.179 112 I HA -0.225 3.945 4.170 -0.001 0.000 0.242 112 I C 2.164 178.358 176.117 0.129 0.000 1.088 112 I CA 1.562 62.955 61.300 0.154 0.000 1.357 112 I CB -1.488 36.745 38.000 0.388 0.000 1.051 112 I HN 0.206 nan 8.210 nan 0.000 0.409 113 T N 0.512 115.200 114.554 0.223 0.000 2.746 113 T HA -0.142 4.208 4.350 -0.001 0.000 0.267 113 T C 1.920 176.650 174.700 0.049 0.000 1.039 113 T CA 1.929 64.129 62.100 0.166 0.000 1.142 113 T CB -0.421 68.566 68.868 0.198 0.000 0.866 113 T HN 0.338 nan 8.240 nan 0.000 0.444 114 T N 1.885 116.455 114.554 0.027 0.000 2.684 114 T HA -0.104 4.245 4.350 -0.001 0.000 0.267 114 T C 2.154 176.824 174.700 -0.049 0.000 1.036 114 T CA 1.082 63.171 62.100 -0.018 0.000 1.148 114 T CB -0.596 68.248 68.868 -0.041 0.000 0.863 114 T HN 0.142 nan 8.240 nan 0.000 0.436 115 V N 1.213 121.085 119.914 -0.070 0.000 2.343 115 V HA -0.101 4.019 4.120 -0.001 0.000 0.247 115 V C 2.473 178.471 176.094 -0.159 0.000 1.051 115 V CA 1.340 63.569 62.300 -0.120 0.000 1.036 115 V CB -0.616 31.121 31.823 -0.143 0.000 0.654 115 V HN 0.427 nan 8.190 nan 0.000 0.451 116 L N -0.028 121.115 121.223 -0.133 0.000 2.012 116 L HA -0.256 4.084 4.340 -0.001 0.000 0.210 116 L C 2.269 179.083 176.870 -0.092 0.000 1.073 116 L CA 2.293 57.054 54.840 -0.133 0.000 0.748 116 L CB -0.734 41.268 42.059 -0.095 0.000 0.891 116 L HN 0.454 nan 8.230 nan 0.000 0.431 117 N N -1.124 117.542 118.700 -0.057 0.000 2.188 117 N HA -0.203 4.537 4.740 -0.001 0.000 0.184 117 N C 1.835 177.315 175.510 -0.050 0.000 1.018 117 N CA 0.827 53.853 53.050 -0.041 0.000 0.858 117 N CB -0.004 38.471 38.487 -0.021 0.000 0.989 117 N HN 0.440 nan 8.380 nan 0.000 0.426 118 Q N 0.772 120.536 119.800 -0.060 0.000 2.046 118 Q HA -0.054 4.285 4.340 -0.001 0.000 0.200 118 Q C 2.165 178.127 176.000 -0.065 0.000 0.975 118 Q CA 0.914 56.683 55.803 -0.056 0.000 0.836 118 Q CB -0.083 28.624 28.738 -0.052 0.000 0.896 118 Q HN 0.396 nan 8.270 nan 0.000 0.428 119 L N 0.569 121.735 121.223 -0.095 0.000 2.127 119 L HA -0.223 4.117 4.340 -0.001 0.000 0.211 119 L C 2.212 179.035 176.870 -0.078 0.000 1.089 119 L CA 1.319 56.098 54.840 -0.102 0.000 0.757 119 L CB -0.228 41.730 42.059 -0.168 0.000 0.899 119 L HN 0.161 nan 8.230 nan 0.000 0.434 120 K N -0.450 119.908 120.400 -0.070 0.000 2.098 120 K HA 0.003 4.323 4.320 -0.001 0.000 0.203 120 K C 1.355 177.931 176.600 -0.041 0.000 1.051 120 K CA 0.924 57.180 56.287 -0.052 0.000 0.957 120 K CB 0.104 32.576 32.500 -0.046 0.000 0.738 120 K HN 0.292 nan 8.250 nan 0.000 0.447 121 N N 0.244 118.920 118.700 -0.039 0.000 2.205 121 N HA -0.024 4.715 4.740 -0.001 0.000 0.201 121 N C -0.549 174.941 175.510 -0.032 0.000 1.128 121 N CA 0.487 53.518 53.050 -0.032 0.000 0.867 121 N CB 1.046 39.517 38.487 -0.026 0.000 0.996 121 N HN 0.052 nan 8.380 nan 0.000 0.503 122 D N -0.047 120.330 120.400 -0.038 0.000 3.602 122 D HA 0.101 4.741 4.640 -0.001 0.000 0.275 122 D C -2.002 174.272 176.300 -0.043 0.000 1.348 122 D CA -0.914 53.065 54.000 -0.036 0.000 0.768 122 D CB 0.745 41.527 40.800 -0.030 0.000 1.373 122 D HN -0.085 nan 8.370 nan 0.000 0.683 123 P HA -0.069 nan 4.420 nan 0.000 0.223 123 P C 0.369 177.616 177.300 -0.088 0.000 1.144 123 P CA 0.806 63.864 63.100 -0.069 0.000 0.783 123 P CB 0.493 32.147 31.700 -0.076 0.000 0.771 124 D N -0.528 119.827 120.400 -0.076 0.000 2.339 124 D HA 0.010 4.649 4.640 -0.001 0.000 0.217 124 D C 0.782 177.062 176.300 -0.034 0.000 1.050 124 D CA 0.246 54.196 54.000 -0.083 0.000 0.856 124 D CB -0.030 40.730 40.800 -0.067 0.000 0.922 124 D HN 0.130 nan 8.370 nan 0.000 0.518 125 S N 0.546 116.234 115.700 -0.021 0.000 2.558 125 S HA -0.015 4.455 4.470 -0.001 0.000 0.291 125 S C 1.091 175.710 174.600 0.031 0.000 1.306 125 S CA -0.033 58.167 58.200 0.001 0.000 1.056 125 S CB 0.662 63.858 63.200 -0.006 0.000 0.836 125 S HN 0.104 nan 8.310 nan 0.000 0.504 126 R N 1.839 122.363 120.500 0.040 0.000 2.388 126 R HA 0.144 4.483 4.340 -0.001 0.000 0.247 126 R C 0.431 176.765 176.300 0.058 0.000 0.931 126 R CA 0.056 56.198 56.100 0.070 0.000 1.082 126 R CB 0.085 30.424 30.300 0.064 0.000 1.135 126 R HN 0.673 nan 8.270 nan 0.000 0.525 127 R N -0.248 120.272 120.500 0.033 0.000 2.772 127 R HA 0.283 4.623 4.340 -0.001 0.000 0.358 127 R C -0.719 175.572 176.300 -0.016 0.000 1.143 127 R CA -0.241 55.865 56.100 0.009 0.000 1.153 127 R CB -0.211 30.084 30.300 -0.008 0.000 1.329 127 R HN -0.016 nan 8.270 nan 0.000 0.615 128 I N 2.322 122.904 120.570 0.020 0.000 2.241 128 I HA 0.317 4.487 4.170 -0.001 0.000 0.294 128 I C -0.384 175.733 176.117 0.001 0.000 1.145 128 I CA -0.266 61.054 61.300 0.033 0.000 1.261 128 I CB 0.270 38.339 38.000 0.115 0.000 1.475 128 I HN 0.349 nan 8.210 nan 0.000 0.533 129 I N 5.397 125.874 120.570 -0.155 0.000 2.647 129 I HA 0.466 4.635 4.170 -0.001 0.000 0.295 129 I C -0.670 175.122 176.117 -0.542 0.000 1.078 129 I CA -0.944 60.113 61.300 -0.406 0.000 1.048 129 I CB 2.849 40.565 38.000 -0.473 0.000 1.239 129 I HN 0.000 nan 8.210 nan 0.000 0.421 130 V N 3.674 123.047 119.914 -0.903 0.000 2.487 130 V HA 0.477 4.597 4.120 -0.001 0.000 0.298 130 V C -0.368 175.260 176.094 -0.776 0.000 1.028 130 V CA -0.439 61.316 62.300 -0.908 0.000 0.860 130 V CB 1.786 32.725 31.823 -1.473 0.000 0.991 130 V HN 0.753 nan 8.190 nan 0.000 0.427 131 S N 3.103 118.627 115.700 -0.293 0.000 2.521 131 S HA 0.746 5.216 4.470 -0.001 0.000 0.295 131 S C 0.547 175.439 174.600 0.487 0.000 1.098 131 S CA 0.241 58.497 58.200 0.093 0.000 0.999 131 S CB 1.953 65.260 63.200 0.177 0.000 1.034 131 S HN 0.982 nan 8.310 nan 0.000 0.483 132 A N 4.168 127.344 122.820 0.593 0.000 2.343 132 A HA 0.261 4.581 4.320 -0.001 0.000 0.223 132 A C 0.531 178.335 177.584 0.368 0.000 1.214 132 A CA -0.435 51.917 52.037 0.526 0.000 0.900 132 A CB -0.005 19.332 19.000 0.562 0.000 0.942 132 A HN 0.859 nan 8.150 nan 0.000 0.507 133 W N 2.241 123.739 121.300 0.329 0.000 1.836 133 W HA 0.208 4.868 4.660 -0.000 0.000 0.449 133 W C -0.294 176.336 176.519 0.184 0.000 0.787 133 W CA -0.438 57.034 57.345 0.212 0.000 1.729 133 W CB -0.440 29.160 29.460 0.232 0.000 1.802 133 W HN 0.422 nan 8.180 nan 0.000 0.257 134 N N 2.542 121.044 118.700 -0.330 0.000 2.602 134 N HA 0.070 4.810 4.740 -0.001 0.000 0.238 134 N C 1.056 176.260 175.510 -0.511 0.000 1.084 134 N CA -0.286 52.356 53.050 -0.681 0.000 0.952 134 N CB 0.846 38.538 38.487 -1.325 0.000 1.244 134 N HN 0.025 nan 8.380 nan 0.000 0.512 135 V N 3.122 122.875 119.914 -0.268 0.000 2.370 135 V HA -0.247 3.873 4.120 -0.001 0.000 0.252 135 V C 2.328 178.304 176.094 -0.196 0.000 1.068 135 V CA 2.305 64.478 62.300 -0.210 0.000 1.061 135 V CB -0.784 31.066 31.823 0.044 0.000 0.656 135 V HN 0.836 nan 8.190 nan 0.000 0.455 136 G N -1.083 107.612 108.800 -0.175 0.000 2.471 136 G HA2 -0.149 3.810 3.960 -0.001 0.000 0.219 136 G HA3 -0.149 3.810 3.960 -0.001 0.000 0.219 136 G C 1.269 176.049 174.900 -0.200 0.000 1.125 136 G CA 0.594 45.604 45.100 -0.150 0.000 0.775 136 G HN 0.618 nan 8.290 nan 0.000 0.548 137 E N -0.665 119.357 120.200 -0.297 0.000 2.562 137 E HA 0.177 4.527 4.350 -0.001 0.000 0.214 137 E C 1.631 178.060 176.600 -0.286 0.000 0.979 137 E CA -0.530 55.704 56.400 -0.277 0.000 1.002 137 E CB 0.370 29.875 29.700 -0.325 0.000 1.048 137 E HN 0.146 nan 8.360 nan 0.000 0.488 138 L N 2.732 123.752 121.223 -0.338 0.000 2.013 138 L HA -0.234 4.105 4.340 -0.001 0.000 0.212 138 L C 2.101 178.836 176.870 -0.224 0.000 1.073 138 L CA 2.116 56.738 54.840 -0.364 0.000 0.753 138 L CB -0.504 41.294 42.059 -0.436 0.000 0.890 138 L HN 0.272 nan 8.230 nan 0.000 0.432 139 D N -1.265 119.038 120.400 -0.161 0.000 2.350 139 D HA -0.203 4.437 4.640 -0.001 0.000 0.216 139 D C 1.500 177.751 176.300 -0.082 0.000 0.968 139 D CA 0.893 54.834 54.000 -0.098 0.000 0.894 139 D CB -0.175 40.583 40.800 -0.069 0.000 0.909 139 D HN 0.377 nan 8.370 nan 0.000 0.520 140 K N -0.706 119.629 120.400 -0.107 0.000 2.367 140 K HA 0.212 4.531 4.320 -0.001 0.000 0.194 140 K C 0.762 177.314 176.600 -0.080 0.000 1.027 140 K CA -0.133 56.104 56.287 -0.083 0.000 1.075 140 K CB 0.496 32.940 32.500 -0.095 0.000 0.845 140 K HN 0.168 nan 8.250 nan 0.000 0.529 141 M N 0.149 119.683 119.600 -0.109 0.000 2.274 141 M HA 0.171 4.650 4.480 -0.001 0.000 0.344 141 M C 1.207 177.491 176.300 -0.027 0.000 1.161 141 M CA -0.254 54.989 55.300 -0.097 0.000 1.126 141 M CB 1.421 33.920 32.600 -0.169 0.000 1.522 141 M HN 0.024 nan 8.290 nan 0.000 0.461 142 A N 3.701 126.546 122.820 0.043 0.000 1.969 142 A HA 0.146 4.465 4.320 -0.001 0.000 0.218 142 A C 0.672 178.268 177.584 0.020 0.000 1.169 142 A CA 1.207 53.319 52.037 0.125 0.000 0.635 142 A CB -0.064 19.110 19.000 0.289 0.000 0.810 142 A HN 0.713 nan 8.150 nan 0.000 0.445 143 L N -1.935 119.275 121.223 -0.023 0.000 2.445 143 L HA 0.582 4.922 4.340 -0.001 0.000 0.262 143 L C -0.148 176.671 176.870 -0.085 0.000 0.974 143 L CA -0.950 53.809 54.840 -0.135 0.000 0.822 143 L CB 2.082 43.963 42.059 -0.298 0.000 1.339 143 L HN 0.105 nan 8.230 nan 0.000 0.409 144 A N 3.021 125.799 122.820 -0.069 0.000 2.488 144 A HA 0.526 4.846 4.320 -0.001 0.000 0.249 144 A C -2.364 175.251 177.584 0.052 0.000 1.083 144 A CA -0.993 51.013 52.037 -0.052 0.000 0.768 144 A CB -0.560 18.483 19.000 0.072 0.000 1.017 144 A HN 0.384 nan 8.150 nan 0.000 0.496 145 P HA 0.024 nan 4.420 nan 0.000 0.262 145 P C 0.575 178.107 177.300 0.386 0.000 1.182 145 P CA -0.178 62.962 63.100 0.067 0.000 0.761 145 P CB 0.580 32.290 31.700 0.016 0.000 0.795 146 C N 3.227 122.746 119.300 0.364 0.000 2.564 146 C HA 0.028 4.488 4.460 -0.001 0.000 0.281 146 C C 0.984 176.117 174.990 0.238 0.000 1.314 146 C CA 0.413 59.550 59.018 0.199 0.000 1.706 146 C CB -1.363 26.346 27.740 -0.051 0.000 2.109 146 C HN 0.588 nan 8.230 nan 0.000 0.502 147 H N 0.227 119.660 119.070 0.604 0.000 2.882 147 H HA 0.412 4.968 4.556 -0.001 0.000 0.258 147 H C 0.960 176.698 175.328 0.682 0.000 1.579 147 H CA 0.269 56.614 56.048 0.495 0.000 1.340 147 H CB 0.517 30.543 29.762 0.440 0.000 1.645 147 H HN 0.486 nan 8.280 nan 0.000 0.541 148 A N 3.310 126.525 122.820 0.657 0.000 2.119 148 A HA 0.062 4.382 4.320 -0.001 0.000 0.216 148 A C 0.290 178.314 177.584 0.734 0.000 1.152 148 A CA 0.547 53.001 52.037 0.695 0.000 0.708 148 A CB 0.046 19.385 19.000 0.565 0.000 0.805 148 A HN 0.605 nan 8.150 nan 0.000 0.460 149 F N -0.663 119.555 119.950 0.446 0.000 2.672 149 F HA 0.499 5.026 4.527 -0.000 0.000 0.311 149 F C -1.944 174.060 175.800 0.340 0.000 1.113 149 F CA -1.602 56.585 58.000 0.312 0.000 0.996 149 F CB 1.080 40.168 39.000 0.146 0.000 1.286 149 F HN 0.148 nan 8.300 nan 0.000 0.441 150 F N 3.053 122.945 119.950 -0.097 0.000 2.619 150 F HA 0.662 5.188 4.527 -0.001 0.000 0.308 150 F C -1.637 173.957 175.800 -0.343 0.000 1.097 150 F CA -0.871 57.055 58.000 -0.124 0.000 0.953 150 F CB 1.670 40.573 39.000 -0.161 0.000 1.287 150 F HN 0.681 nan 8.300 nan 0.000 0.446 151 Q N 2.153 121.890 119.800 -0.105 0.000 2.372 151 Q HA 0.626 4.966 4.340 -0.001 0.000 0.273 151 Q C -2.160 173.731 176.000 -0.182 0.000 1.078 151 Q CA -0.633 55.082 55.803 -0.146 0.000 0.806 151 Q CB 2.356 31.125 28.738 0.051 0.000 1.332 151 Q HN 0.735 nan 8.270 nan 0.000 0.435 152 F N 1.853 121.865 119.950 0.103 0.000 2.450 152 F HA 0.602 5.128 4.527 -0.000 0.000 0.328 152 F C -0.630 175.290 175.800 0.201 0.000 1.068 152 F CA -0.531 57.560 58.000 0.152 0.000 1.007 152 F CB 1.408 40.467 39.000 0.098 0.000 1.251 152 F HN 0.553 nan 8.300 nan 0.000 0.492 153 Y N 0.328 120.778 120.300 0.250 0.000 2.552 153 Y HA 0.672 5.222 4.550 -0.000 0.000 0.337 153 Y C -2.084 173.888 175.900 0.119 0.000 1.094 153 Y CA -1.068 57.114 58.100 0.137 0.000 1.028 153 Y CB 1.531 40.044 38.460 0.089 0.000 1.321 153 Y HN 0.341 nan 8.280 nan 0.000 0.456 154 V N 4.374 124.025 119.914 -0.438 0.000 2.588 154 V HA 0.957 5.077 4.120 -0.001 0.000 0.304 154 V C -0.802 174.963 176.094 -0.548 0.000 1.042 154 V CA -0.239 61.872 62.300 -0.315 0.000 0.877 154 V CB 1.315 33.038 31.823 -0.167 0.000 0.996 154 V HN 0.989 nan 8.190 nan 0.000 0.425 155 A N 2.535 125.213 122.820 -0.237 0.000 2.459 155 A HA 0.697 5.016 4.320 -0.001 0.000 0.296 155 A C -0.323 177.246 177.584 -0.025 0.000 1.039 155 A CA -0.517 51.442 52.037 -0.131 0.000 0.698 155 A CB 1.013 20.048 19.000 0.059 0.000 1.261 155 A HN 0.888 nan 8.150 nan 0.000 0.405 156 D N 1.666 122.051 120.400 -0.024 0.000 2.692 156 D HA -0.215 4.424 4.640 -0.001 0.000 0.233 156 D C 1.167 177.467 176.300 -0.001 0.000 1.172 156 D CA 2.493 56.491 54.000 -0.004 0.000 0.636 156 D CB -1.237 39.574 40.800 0.018 0.000 1.028 156 D HN 2.113 nan 8.370 nan 0.000 0.419 157 G N -0.399 108.391 108.800 -0.017 0.000 2.168 157 G HA2 -0.379 3.581 3.960 -0.001 0.000 0.257 157 G HA3 -0.379 3.581 3.960 -0.001 0.000 0.257 157 G C 0.176 175.079 174.900 0.005 0.000 0.997 157 G CA 0.998 46.092 45.100 -0.010 0.000 0.708 157 G HN 0.518 nan 8.290 nan 0.000 0.520 158 K N -0.668 119.743 120.400 0.018 0.000 2.221 158 K HA 0.683 5.002 4.320 -0.001 0.000 0.258 158 K C -0.434 176.207 176.600 0.069 0.000 0.944 158 K CA -1.094 55.219 56.287 0.044 0.000 0.823 158 K CB 2.321 34.859 32.500 0.064 0.000 1.113 158 K HN 0.102 nan 8.250 nan 0.000 0.431 159 L N 1.893 123.164 121.223 0.080 0.000 2.265 159 L HA 0.344 4.684 4.340 -0.001 0.000 0.288 159 L C -0.765 176.233 176.870 0.214 0.000 1.058 159 L CA 0.495 55.417 54.840 0.138 0.000 0.809 159 L CB 1.112 43.235 42.059 0.107 0.000 1.179 159 L HN 0.541 nan 8.230 nan 0.000 0.429 160 S N 3.491 119.371 115.700 0.300 0.000 2.664 160 S HA 0.754 5.223 4.470 -0.001 0.000 0.304 160 S C -1.257 173.529 174.600 0.311 0.000 1.099 160 S CA -0.571 57.804 58.200 0.290 0.000 1.003 160 S CB 1.603 64.973 63.200 0.284 0.000 1.092 160 S HN 0.849 nan 8.310 nan 0.000 0.525 161 C N 1.871 121.300 119.300 0.215 0.000 3.006 161 C HA 0.620 5.079 4.460 -0.001 0.000 0.359 161 C C -1.465 173.569 174.990 0.073 0.000 1.103 161 C CA -0.378 58.685 59.018 0.075 0.000 1.286 161 C CB 0.981 28.746 27.740 0.043 0.000 1.694 161 C HN 0.968 nan 8.230 nan 0.000 0.511 162 Q N 3.724 123.513 119.800 -0.018 0.000 2.340 162 Q HA 0.723 5.063 4.340 -0.001 0.000 0.268 162 Q C -1.569 174.429 176.000 -0.003 0.000 1.031 162 Q CA -0.644 55.111 55.803 -0.080 0.000 0.804 162 Q CB 1.814 30.505 28.738 -0.079 0.000 1.286 162 Q HN 0.805 nan 8.270 nan 0.000 0.448 163 L N 4.159 125.321 121.223 -0.103 0.000 2.317 163 L HA 0.479 4.818 4.340 -0.001 0.000 0.281 163 L C -1.897 174.874 176.870 -0.165 0.000 1.024 163 L CA -0.458 54.331 54.840 -0.084 0.000 0.810 163 L CB 1.364 43.283 42.059 -0.232 0.000 1.240 163 L HN 0.709 nan 8.230 nan 0.000 0.427 164 Y N 4.048 124.299 120.300 -0.080 0.000 2.342 164 Y HA 0.453 5.003 4.550 -0.001 0.000 0.338 164 Y C -0.484 175.342 175.900 -0.125 0.000 0.965 164 Y CA -0.211 57.768 58.100 -0.202 0.000 1.159 164 Y CB 0.985 39.338 38.460 -0.178 0.000 1.157 164 Y HN 0.740 nan 8.280 nan 0.000 0.486 165 Q N 6.781 126.213 119.800 -0.612 0.000 2.348 165 Q HA 0.264 4.604 4.340 -0.001 0.000 0.265 165 Q C 0.745 176.567 176.000 -0.296 0.000 0.998 165 Q CA -0.737 54.966 55.803 -0.167 0.000 0.831 165 Q CB 0.971 29.750 28.738 0.068 0.000 1.251 165 Q HN 0.982 nan 8.270 nan 0.000 0.456 166 R N 1.491 122.020 120.500 0.048 0.000 2.148 166 R HA 0.078 4.418 4.340 -0.001 0.000 0.227 166 R C 0.234 176.616 176.300 0.137 0.000 1.103 166 R CA 0.752 56.928 56.100 0.127 0.000 0.983 166 R CB 0.282 30.676 30.300 0.157 0.000 0.874 166 R HN 0.294 nan 8.270 nan 0.000 0.451 167 S N -0.753 115.052 115.700 0.175 0.000 2.572 167 S HA 0.454 4.924 4.470 -0.001 0.000 0.274 167 S C -1.801 172.955 174.600 0.260 0.000 1.150 167 S CA -0.779 57.579 58.200 0.264 0.000 0.944 167 S CB 1.928 65.304 63.200 0.294 0.000 1.071 167 S HN 0.360 nan 8.310 nan 0.000 0.479 168 C N 4.490 123.880 119.300 0.149 0.000 2.516 168 C HA 0.592 5.052 4.460 -0.001 0.000 0.338 168 C C -1.111 173.623 174.990 -0.426 0.000 1.132 168 C CA -0.630 58.418 59.018 0.050 0.000 1.310 168 C CB 0.831 28.751 27.740 0.301 0.000 1.898 168 C HN 0.949 nan 8.230 nan 0.000 0.452 169 D N 4.556 124.907 120.400 -0.082 0.000 2.393 169 D HA 0.162 4.801 4.640 -0.001 0.000 0.232 169 D C 1.145 177.496 176.300 0.084 0.000 1.192 169 D CA 0.106 54.132 54.000 0.043 0.000 0.882 169 D CB 1.333 42.409 40.800 0.459 0.000 1.038 169 D HN 0.472 nan 8.370 nan 0.000 0.499 170 V N 4.545 124.451 119.914 -0.014 0.000 2.332 170 V HA -0.244 3.876 4.120 -0.001 0.000 0.248 170 V C 2.004 178.195 176.094 0.162 0.000 1.055 170 V CA 1.501 63.802 62.300 0.001 0.000 1.038 170 V CB -0.736 31.008 31.823 -0.131 0.000 0.651 170 V HN 0.556 nan 8.190 nan 0.000 0.450 171 F N -0.430 119.591 119.950 0.119 0.000 2.098 171 F HA -0.079 4.447 4.527 -0.001 0.000 0.294 171 F C 1.954 177.795 175.800 0.068 0.000 1.107 171 F CA 1.665 59.733 58.000 0.113 0.000 1.234 171 F CB -0.160 38.871 39.000 0.051 0.000 1.002 171 F HN 0.042 nan 8.300 nan 0.000 0.472 172 L N -0.272 120.980 121.223 0.049 0.000 2.145 172 L HA 0.256 4.595 4.340 -0.001 0.000 0.201 172 L C 2.488 179.413 176.870 0.092 0.000 1.075 172 L CA 1.846 56.677 54.840 -0.014 0.000 0.773 172 L CB -1.307 40.899 42.059 0.246 0.000 0.936 172 L HN 0.233 nan 8.230 nan 0.000 0.451 173 G N -1.322 107.592 108.800 0.190 0.000 2.437 173 G HA2 -0.149 3.811 3.960 -0.001 0.000 0.212 173 G HA3 -0.149 3.811 3.960 -0.001 0.000 0.212 173 G C 1.503 176.507 174.900 0.172 0.000 1.174 173 G CA 0.518 45.774 45.100 0.259 0.000 0.811 173 G HN 0.260 nan 8.290 nan 0.000 0.537 174 L N 1.895 123.170 121.223 0.087 0.000 2.051 174 L HA -0.034 4.305 4.340 -0.001 0.000 0.214 174 L C -0.020 176.742 176.870 -0.179 0.000 1.076 174 L CA 2.063 56.890 54.840 -0.021 0.000 0.758 174 L CB -0.977 41.036 42.059 -0.076 0.000 0.890 174 L HN 0.120 nan 8.230 nan 0.000 0.433 175 P HA -0.162 nan 4.420 nan 0.000 0.216 175 P C 1.561 178.582 177.300 -0.465 0.000 1.153 175 P CA 1.689 64.420 63.100 -0.615 0.000 0.848 175 P CB -0.131 31.030 31.700 -0.899 0.000 0.787 176 F N -0.612 119.264 119.950 -0.123 0.000 2.206 176 F HA -0.097 4.430 4.527 -0.000 0.000 0.298 176 F C 2.069 177.843 175.800 -0.044 0.000 1.090 176 F CA 1.026 58.984 58.000 -0.069 0.000 1.323 176 F CB -1.063 37.932 39.000 -0.009 0.000 1.028 176 F HN -0.079 nan 8.300 nan 0.000 0.492 177 N N 0.901 119.703 118.700 0.171 0.000 2.104 177 N HA -0.178 4.561 4.740 -0.001 0.000 0.190 177 N C 1.801 177.329 175.510 0.030 0.000 1.024 177 N CA 1.341 54.447 53.050 0.093 0.000 0.853 177 N CB -0.242 38.336 38.487 0.151 0.000 1.008 177 N HN 0.201 nan 8.380 nan 0.000 0.424 178 I N 1.062 121.583 120.570 -0.082 0.000 2.226 178 I HA -0.229 3.940 4.170 -0.001 0.000 0.245 178 I C 2.491 178.359 176.117 -0.415 0.000 1.100 178 I CA 0.735 61.909 61.300 -0.211 0.000 1.374 178 I CB -0.317 37.440 38.000 -0.405 0.000 1.057 178 I HN 0.169 nan 8.210 nan 0.000 0.413 179 A N 0.134 122.773 122.820 -0.302 0.000 1.902 179 A HA -0.186 4.134 4.320 -0.001 0.000 0.217 179 A C 2.492 179.995 177.584 -0.136 0.000 1.181 179 A CA 2.115 54.015 52.037 -0.229 0.000 0.623 179 A CB -0.749 18.244 19.000 -0.011 0.000 0.818 179 A HN 0.373 nan 8.150 nan 0.000 0.443 180 S N -1.147 114.484 115.700 -0.116 0.000 2.353 180 S HA -0.199 4.271 4.470 -0.001 0.000 0.222 180 S C 1.847 176.222 174.600 -0.376 0.000 1.035 180 S CA 1.853 59.943 58.200 -0.184 0.000 1.025 180 S CB -0.629 62.489 63.200 -0.137 0.000 0.902 180 S HN 0.663 nan 8.310 nan 0.000 0.440 181 Y N 1.484 121.550 120.300 -0.390 0.000 2.293 181 Y HA 0.020 4.570 4.550 -0.000 0.000 0.291 181 Y C 2.566 178.077 175.900 -0.648 0.000 1.137 181 Y CA 0.551 58.304 58.100 -0.578 0.000 1.202 181 Y CB -0.597 37.377 38.460 -0.810 0.000 0.990 181 Y HN 0.271 nan 8.280 nan 0.000 0.537 182 A N -0.243 122.200 122.820 -0.627 0.000 1.902 182 A HA -0.178 4.141 4.320 -0.001 0.000 0.217 182 A C 2.137 179.737 177.584 0.028 0.000 1.181 182 A CA 1.573 53.357 52.037 -0.420 0.000 0.623 182 A CB -0.985 17.568 19.000 -0.745 0.000 0.818 182 A HN 0.420 nan 8.150 nan 0.000 0.443 183 L N -0.697 120.557 121.223 0.051 0.000 2.046 183 L HA -0.110 4.229 4.340 -0.001 0.000 0.208 183 L C 2.223 179.082 176.870 -0.020 0.000 1.077 183 L CA 2.053 56.931 54.840 0.064 0.000 0.747 183 L CB -0.653 41.315 42.059 -0.151 0.000 0.896 183 L HN 0.345 nan 8.230 nan 0.000 0.432 184 L N -1.191 119.972 121.223 -0.101 0.000 2.083 184 L HA -0.140 4.199 4.340 -0.001 0.000 0.209 184 L C 2.354 179.260 176.870 0.060 0.000 1.083 184 L CA 1.734 56.539 54.840 -0.058 0.000 0.752 184 L CB -0.674 41.309 42.059 -0.127 0.000 0.899 184 L HN 0.126 nan 8.230 nan 0.000 0.433 185 V N -0.687 119.286 119.914 0.098 0.000 2.343 185 V HA -0.331 3.789 4.120 -0.001 0.000 0.247 185 V C 2.399 178.541 176.094 0.080 0.000 1.051 185 V CA 2.098 64.496 62.300 0.164 0.000 1.036 185 V CB -0.901 30.999 31.823 0.129 0.000 0.654 185 V HN 0.566 nan 8.190 nan 0.000 0.451 186 H N -0.974 118.138 119.070 0.071 0.000 2.357 186 H HA -0.093 4.463 4.556 -0.001 0.000 0.301 186 H C 2.295 177.648 175.328 0.041 0.000 1.082 186 H CA 2.038 58.132 56.048 0.078 0.000 1.342 186 H CB -0.184 29.642 29.762 0.107 0.000 1.389 186 H HN 0.306 nan 8.280 nan 0.000 0.511 187 M N -0.979 118.669 119.600 0.080 0.000 2.099 187 M HA -0.184 4.295 4.480 -0.001 0.000 0.262 187 M C 2.103 178.391 176.300 -0.020 0.000 1.067 187 M CA 1.229 56.468 55.300 -0.102 0.000 1.124 187 M CB -0.043 32.310 32.600 -0.411 0.000 1.353 187 M HN 0.257 nan 8.290 nan 0.000 0.410 188 M N 0.094 119.677 119.600 -0.028 0.000 2.080 188 M HA -0.155 4.325 4.480 -0.001 0.000 0.260 188 M C 2.465 178.734 176.300 -0.052 0.000 1.068 188 M CA 1.998 57.251 55.300 -0.077 0.000 1.109 188 M CB -1.122 31.392 32.600 -0.142 0.000 1.342 188 M HN 0.374 nan 8.290 nan 0.000 0.405 189 A N -0.592 122.225 122.820 -0.006 0.000 1.902 189 A HA -0.248 4.071 4.320 -0.001 0.000 0.217 189 A C 2.063 179.661 177.584 0.024 0.000 1.181 189 A CA 2.016 54.053 52.037 -0.001 0.000 0.623 189 A CB -0.847 18.149 19.000 -0.006 0.000 0.818 189 A HN 0.645 nan 8.150 nan 0.000 0.443 190 Q N -1.132 118.710 119.800 0.070 0.000 2.050 190 Q HA -0.234 4.105 4.340 -0.001 0.000 0.202 190 Q C 2.095 178.137 176.000 0.071 0.000 0.980 190 Q CA 1.661 57.522 55.803 0.096 0.000 0.840 190 Q CB -0.173 28.672 28.738 0.178 0.000 0.898 190 Q HN 0.585 nan 8.270 nan 0.000 0.424 191 Q N -0.645 119.202 119.800 0.078 0.000 2.291 191 Q HA -0.101 4.239 4.340 -0.001 0.000 0.206 191 Q C 1.587 177.579 176.000 -0.013 0.000 0.976 191 Q CA 0.960 56.785 55.803 0.036 0.000 0.875 191 Q CB -0.019 28.737 28.738 0.031 0.000 0.927 191 Q HN 0.456 nan 8.270 nan 0.000 0.450 192 C N 0.560 119.843 119.300 -0.028 0.000 2.884 192 C HA 0.112 4.571 4.460 -0.001 0.000 0.287 192 C C 0.341 175.315 174.990 -0.026 0.000 1.310 192 C CA -0.717 58.274 59.018 -0.045 0.000 1.725 192 C CB -0.976 26.716 27.740 -0.080 0.000 2.060 192 C HN 0.521 nan 8.230 nan 0.000 0.618 193 D N 0.826 121.221 120.400 -0.008 0.000 2.697 193 D HA -0.175 4.465 4.640 -0.001 0.000 0.238 193 D C -0.519 175.780 176.300 -0.003 0.000 1.152 193 D CA 0.720 54.719 54.000 -0.001 0.000 0.666 193 D CB -1.120 39.676 40.800 -0.006 0.000 1.037 193 D HN 0.506 nan 8.370 nan 0.000 0.423 194 L N -0.123 121.100 121.223 0.000 0.000 2.303 194 L HA 0.575 4.915 4.340 -0.001 0.000 0.256 194 L C 0.808 177.684 176.870 0.011 0.000 1.034 194 L CA -1.264 53.577 54.840 0.001 0.000 0.832 194 L CB 1.556 43.611 42.059 -0.007 0.000 1.403 194 L HN -0.123 nan 8.230 nan 0.000 0.419 195 E N 0.633 120.842 120.200 0.014 0.000 2.312 195 E HA 0.359 4.709 4.350 -0.001 0.000 0.259 195 E C -0.771 175.830 176.600 0.002 0.000 1.122 195 E CA -0.522 55.889 56.400 0.017 0.000 0.922 195 E CB 1.833 31.549 29.700 0.026 0.000 1.109 195 E HN 0.329 nan 8.360 nan 0.000 0.442 196 V N -1.305 118.593 119.914 -0.026 0.000 2.546 196 V HA 0.707 4.827 4.120 -0.001 0.000 0.284 196 V C 0.589 176.692 176.094 0.015 0.000 1.050 196 V CA -0.055 62.205 62.300 -0.067 0.000 0.981 196 V CB 0.972 32.630 31.823 -0.276 0.000 0.990 196 V HN 0.675 nan 8.190 nan 0.000 0.474 197 G N 2.890 111.726 108.800 0.060 0.000 3.392 197 G HA2 0.410 4.369 3.960 -0.001 0.000 0.188 197 G HA3 0.410 4.369 3.960 -0.001 0.000 0.188 197 G C -0.738 174.236 174.900 0.123 0.000 1.485 197 G CA -0.408 44.754 45.100 0.103 0.000 0.943 197 G HN 0.706 nan 8.290 nan 0.000 0.627 198 D N -0.270 120.217 120.400 0.145 0.000 2.181 198 D HA 0.438 5.078 4.640 -0.001 0.000 0.248 198 D C -1.375 175.064 176.300 0.232 0.000 1.020 198 D CA -0.254 53.840 54.000 0.157 0.000 0.891 198 D CB 2.289 43.137 40.800 0.080 0.000 1.187 198 D HN 0.053 nan 8.370 nan 0.000 0.443 199 F N 2.249 122.287 119.950 0.148 0.000 2.388 199 F HA 0.361 4.888 4.527 -0.000 0.000 0.358 199 F C -1.021 174.918 175.800 0.231 0.000 1.122 199 F CA -0.875 57.224 58.000 0.164 0.000 1.056 199 F CB 0.803 39.894 39.000 0.151 0.000 1.155 199 F HN -0.028 nan 8.300 nan 0.000 0.461 200 V N 7.207 126.825 119.914 -0.492 0.000 2.370 200 V HA 0.129 4.248 4.120 -0.001 0.000 0.279 200 V C -0.916 174.754 176.094 -0.707 0.000 1.029 200 V CA -0.707 61.322 62.300 -0.451 0.000 0.870 200 V CB 0.952 32.618 31.823 -0.262 0.000 0.984 200 V HN 0.835 nan 8.190 nan 0.000 0.451 201 W N 4.730 125.632 121.300 -0.664 0.000 2.391 201 W HA 0.622 5.281 4.660 -0.001 0.000 0.311 201 W C -0.111 176.250 176.519 -0.264 0.000 1.087 201 W CA -0.087 56.979 57.345 -0.465 0.000 1.209 201 W CB 1.513 30.889 29.460 -0.140 0.000 1.273 201 W HN 0.517 nan 8.180 nan 0.000 0.482 202 T N 5.074 119.045 114.554 -0.971 0.000 2.812 202 T HA 0.605 4.955 4.350 -0.001 0.000 0.282 202 T C -0.084 173.628 174.700 -1.647 0.000 0.990 202 T CA -0.470 61.056 62.100 -0.956 0.000 0.960 202 T CB 1.284 69.807 68.868 -0.576 0.000 0.948 202 T HN 0.588 nan 8.240 nan 0.000 0.438 203 G N 0.978 108.915 108.800 -1.440 0.000 2.453 203 G HA2 0.646 4.605 3.960 -0.001 0.000 0.323 203 G HA3 0.646 4.605 3.960 -0.001 0.000 0.323 203 G C 0.420 174.859 174.900 -0.768 0.000 1.198 203 G CA -0.529 43.850 45.100 -1.202 0.000 0.959 203 G HN 0.804 nan 8.290 nan 0.000 0.482 204 G N -0.601 107.849 108.800 -0.583 0.000 2.992 204 G HA2 0.188 4.148 3.960 -0.001 0.000 0.195 204 G HA3 0.188 4.148 3.960 -0.001 0.000 0.195 204 G C -0.114 174.786 174.900 0.000 0.000 2.032 204 G CA -0.013 44.862 45.100 -0.374 0.000 0.831 204 G HN 0.560 nan 8.290 nan 0.000 0.647 205 D N 1.694 122.290 120.400 0.328 0.000 2.359 205 D HA 0.227 4.867 4.640 -0.001 0.000 0.250 205 D C -0.487 176.004 176.300 0.318 0.000 1.264 205 D CA 0.230 54.469 54.000 0.399 0.000 0.911 205 D CB 0.055 41.056 40.800 0.335 0.000 1.056 205 D HN -0.016 nan 8.370 nan 0.000 0.499 206 T N 5.599 120.284 114.554 0.219 0.000 2.743 206 T HA 0.280 4.629 4.350 -0.001 0.000 0.292 206 T C 0.043 174.768 174.700 0.042 0.000 0.972 206 T CA -0.709 61.442 62.100 0.085 0.000 0.967 206 T CB 0.789 69.722 68.868 0.108 0.000 0.926 206 T HN 0.425 nan 8.240 nan 0.000 0.459 207 H N 1.706 120.775 119.070 -0.002 0.000 2.907 207 H HA 0.756 5.312 4.556 -0.001 0.000 0.361 207 H C -1.738 173.538 175.328 -0.086 0.000 1.194 207 H CA -1.506 54.491 56.048 -0.086 0.000 1.152 207 H CB 1.416 31.063 29.762 -0.191 0.000 1.867 207 H HN 0.301 nan 8.280 nan 0.000 0.561 208 L N 1.863 123.101 121.223 0.024 0.000 2.376 208 L HA 0.288 4.628 4.340 -0.001 0.000 0.275 208 L C -1.203 175.682 176.870 0.025 0.000 0.987 208 L CA -0.677 54.201 54.840 0.063 0.000 0.828 208 L CB 0.856 42.932 42.059 0.027 0.000 1.249 208 L HN 0.531 nan 8.230 nan 0.000 0.409 209 Y N 2.244 122.603 120.300 0.100 0.000 2.480 209 Y HA 0.014 4.563 4.550 -0.000 0.000 0.338 209 Y C 1.899 177.733 175.900 -0.111 0.000 1.220 209 Y CA 0.718 58.764 58.100 -0.090 0.000 1.430 209 Y CB 0.887 39.109 38.460 -0.397 0.000 1.311 209 Y HN 0.716 nan 8.280 nan 0.000 0.575 210 S N 1.238 116.991 115.700 0.089 0.000 2.383 210 S HA -0.196 4.273 4.470 -0.001 0.000 0.229 210 S C 1.449 176.072 174.600 0.037 0.000 1.030 210 S CA 1.469 59.699 58.200 0.051 0.000 1.002 210 S CB -0.336 62.892 63.200 0.047 0.000 0.829 210 S HN 0.796 nan 8.310 nan 0.000 0.467 211 N N 0.703 119.402 118.700 -0.002 0.000 2.421 211 N HA -0.045 4.695 4.740 -0.001 0.000 0.201 211 N C 0.129 175.710 175.510 0.118 0.000 1.198 211 N CA 0.366 53.428 53.050 0.019 0.000 0.838 211 N CB -0.638 37.848 38.487 -0.002 0.000 1.011 211 N HN 0.573 nan 8.380 nan 0.000 0.463 212 H N -0.904 118.168 119.070 0.003 0.000 2.674 212 H HA 0.293 4.849 4.556 -0.001 0.000 0.274 212 H C 1.110 176.320 175.328 -0.197 0.000 1.121 212 H CA -0.570 55.386 56.048 -0.154 0.000 1.132 212 H CB 0.663 30.353 29.762 -0.120 0.000 1.606 212 H HN 0.012 nan 8.280 nan 0.000 0.558 213 M N 0.592 120.218 119.600 0.043 0.000 2.117 213 M HA -0.139 4.340 4.480 -0.001 0.000 0.262 213 M C 1.264 177.632 176.300 0.114 0.000 1.065 213 M CA 1.318 56.654 55.300 0.059 0.000 1.114 213 M CB -0.435 32.243 32.600 0.130 0.000 1.361 213 M HN 0.331 nan 8.290 nan 0.000 0.408 214 D N 0.124 120.563 120.400 0.065 0.000 2.117 214 D HA -0.159 4.480 4.640 -0.001 0.000 0.197 214 D C 2.096 178.389 176.300 -0.010 0.000 0.987 214 D CA 1.197 55.232 54.000 0.058 0.000 0.829 214 D CB -0.287 40.524 40.800 0.019 0.000 0.961 214 D HN 0.359 nan 8.370 nan 0.000 0.460 215 Q N 0.102 119.811 119.800 -0.151 0.000 2.084 215 Q HA -0.072 4.268 4.340 -0.001 0.000 0.202 215 Q C 2.251 178.097 176.000 -0.257 0.000 0.978 215 Q CA 1.432 57.061 55.803 -0.290 0.000 0.844 215 Q CB -0.593 27.686 28.738 -0.764 0.000 0.898 215 Q HN 0.191 nan 8.270 nan 0.000 0.426 216 T N -0.005 114.370 114.554 -0.297 0.000 2.708 216 T HA -0.139 4.210 4.350 -0.001 0.000 0.266 216 T C 1.434 176.026 174.700 -0.181 0.000 1.037 216 T CA 1.295 63.265 62.100 -0.216 0.000 1.146 216 T CB -0.297 68.420 68.868 -0.252 0.000 0.865 216 T HN 0.375 nan 8.240 nan 0.000 0.435 217 H N 0.422 119.458 119.070 -0.056 0.000 2.387 217 H HA -0.005 4.551 4.556 -0.001 0.000 0.299 217 H C 2.318 177.629 175.328 -0.028 0.000 1.090 217 H CA 1.200 57.227 56.048 -0.035 0.000 1.332 217 H CB -0.473 29.270 29.762 -0.031 0.000 1.386 217 H HN 0.182 nan 8.280 nan 0.000 0.516 218 L N 1.225 122.494 121.223 0.078 0.000 1.994 218 L HA -0.168 4.171 4.340 -0.001 0.000 0.208 218 L C 2.557 179.436 176.870 0.014 0.000 1.071 218 L CA 1.754 56.619 54.840 0.042 0.000 0.745 218 L CB -0.766 41.313 42.059 0.033 0.000 0.892 218 L HN 0.140 nan 8.230 nan 0.000 0.431 219 Q N -0.830 118.984 119.800 0.023 0.000 2.170 219 Q HA -0.173 4.167 4.340 -0.001 0.000 0.203 219 Q C 2.214 178.205 176.000 -0.014 0.000 0.976 219 Q CA 1.597 57.415 55.803 0.024 0.000 0.858 219 Q CB -0.171 28.652 28.738 0.142 0.000 0.907 219 Q HN 0.618 nan 8.270 nan 0.000 0.433 220 L N 0.504 121.716 121.223 -0.019 0.000 2.362 220 L HA -0.112 4.228 4.340 -0.001 0.000 0.219 220 L C 2.240 179.096 176.870 -0.022 0.000 1.134 220 L CA 1.085 55.906 54.840 -0.032 0.000 0.807 220 L CB -0.207 41.818 42.059 -0.057 0.000 0.927 220 L HN 0.280 nan 8.230 nan 0.000 0.447 221 S N -1.292 114.398 115.700 -0.017 0.000 2.593 221 S HA 0.088 4.558 4.470 -0.001 0.000 0.217 221 S C 0.880 175.454 174.600 -0.044 0.000 0.966 221 S CA -0.386 57.807 58.200 -0.012 0.000 0.914 221 S CB 0.021 63.228 63.200 0.010 0.000 0.776 221 S HN 0.285 nan 8.310 nan 0.000 0.523 222 R N 1.210 121.642 120.500 -0.114 0.000 2.428 222 R HA 0.510 4.850 4.340 -0.001 0.000 0.294 222 R C -0.749 175.454 176.300 -0.161 0.000 1.000 222 R CA -0.570 55.377 56.100 -0.256 0.000 0.960 222 R CB 0.822 30.728 30.300 -0.656 0.000 1.076 222 R HN 0.184 nan 8.270 nan 0.000 0.475 223 E N 3.044 123.219 120.200 -0.042 0.000 2.283 223 E HA 0.225 4.575 4.350 -0.001 0.000 0.278 223 E C -2.352 174.321 176.600 0.122 0.000 1.027 223 E CA -2.118 54.316 56.400 0.056 0.000 0.843 223 E CB 0.963 30.720 29.700 0.095 0.000 1.062 223 E HN 0.181 nan 8.360 nan 0.000 0.401 224 P HA 0.159 nan 4.420 nan 0.000 0.272 224 P C -0.799 176.571 177.300 0.117 0.000 1.223 224 P CA 0.059 63.223 63.100 0.107 0.000 0.784 224 P CB 0.705 32.455 31.700 0.084 0.000 0.923 225 R N 2.246 122.812 120.500 0.110 0.000 2.856 225 R HA 0.527 4.867 4.340 -0.001 0.000 0.258 225 R C -2.251 174.089 176.300 0.067 0.000 1.066 225 R CA -2.051 54.088 56.100 0.066 0.000 1.045 225 R CB -0.159 30.150 30.300 0.016 0.000 1.178 225 R HN 0.322 nan 8.270 nan 0.000 0.499 226 P HA -0.065 nan 4.420 nan 0.000 0.262 226 P C -0.776 176.580 177.300 0.093 0.000 1.182 226 P CA -0.073 63.066 63.100 0.066 0.000 0.761 226 P CB 0.333 32.063 31.700 0.049 0.000 0.795 227 L N 6.596 127.882 121.223 0.105 0.000 2.485 227 L HA 0.173 4.513 4.340 -0.001 0.000 0.275 227 L C -1.485 175.470 176.870 0.140 0.000 1.207 227 L CA -1.149 53.769 54.840 0.130 0.000 0.855 227 L CB -0.800 41.330 42.059 0.119 0.000 1.114 227 L HN 0.388 nan 8.230 nan 0.000 0.485 228 P HA 0.199 nan 4.420 nan 0.000 0.289 228 P C -1.214 176.150 177.300 0.107 0.000 1.299 228 P CA -0.547 62.637 63.100 0.141 0.000 0.766 228 P CB 0.844 32.631 31.700 0.145 0.000 1.226 229 K N 0.198 120.623 120.400 0.041 0.000 2.397 229 K HA 0.427 4.747 4.320 -0.001 0.000 0.253 229 K C -0.495 176.042 176.600 -0.105 0.000 0.932 229 K CA -0.988 55.310 56.287 0.017 0.000 0.795 229 K CB 1.599 34.115 32.500 0.027 0.000 1.159 229 K HN 0.368 nan 8.250 nan 0.000 0.424 230 L N 3.535 124.644 121.223 -0.190 0.000 2.349 230 L HA 0.390 4.730 4.340 -0.001 0.000 0.275 230 L C -0.702 176.049 176.870 -0.198 0.000 1.115 230 L CA -0.097 54.518 54.840 -0.374 0.000 0.820 230 L CB 0.403 42.051 42.059 -0.685 0.000 1.135 230 L HN 0.417 nan 8.230 nan 0.000 0.445 231 I N 6.764 127.240 120.570 -0.157 0.000 2.406 231 I HA 0.352 4.522 4.170 -0.001 0.000 0.290 231 I C -0.287 175.788 176.117 -0.071 0.000 0.999 231 I CA -0.356 60.892 61.300 -0.086 0.000 1.124 231 I CB 1.502 39.457 38.000 -0.075 0.000 1.289 231 I HN 0.568 nan 8.210 nan 0.000 0.441 232 I N 6.301 126.842 120.570 -0.047 0.000 2.354 232 I HA 0.264 4.434 4.170 -0.001 0.000 0.286 232 I C 1.290 177.347 176.117 -0.099 0.000 1.007 232 I CA -0.530 60.719 61.300 -0.084 0.000 1.167 232 I CB 1.510 39.523 38.000 0.020 0.000 1.320 232 I HN 0.536 nan 8.210 nan 0.000 0.458 233 K N 5.190 125.498 120.400 -0.152 0.000 2.147 233 K HA -0.094 4.226 4.320 -0.001 0.000 0.205 233 K C 0.376 176.912 176.600 -0.106 0.000 1.049 233 K CA 1.219 57.435 56.287 -0.118 0.000 0.936 233 K CB 0.107 32.531 32.500 -0.127 0.000 0.722 233 K HN 0.613 nan 8.250 nan 0.000 0.446 234 R N -0.284 120.135 120.500 -0.136 0.000 2.764 234 R HA 0.308 4.647 4.340 -0.001 0.000 0.270 234 R C -1.444 174.770 176.300 -0.143 0.000 1.014 234 R CA -1.112 54.914 56.100 -0.124 0.000 0.904 234 R CB 1.007 31.225 30.300 -0.136 0.000 1.236 234 R HN -0.259 nan 8.270 nan 0.000 0.466 235 K N 2.083 122.409 120.400 -0.123 0.000 2.292 235 K HA 0.354 4.673 4.320 -0.001 0.000 0.270 235 K C -2.214 174.258 176.600 -0.214 0.000 1.062 235 K CA -1.804 54.406 56.287 -0.129 0.000 0.916 235 K CB 0.911 33.376 32.500 -0.059 0.000 1.166 235 K HN 0.401 nan 8.250 nan 0.000 0.458 236 P HA -0.053 nan 4.420 nan 0.000 0.271 236 P C -0.128 177.032 177.300 -0.234 0.000 1.244 236 P CA -0.139 62.709 63.100 -0.418 0.000 0.793 236 P CB 0.561 31.754 31.700 -0.846 0.000 0.984 237 E N -0.471 119.637 120.200 -0.153 0.000 2.482 237 E HA 0.044 4.393 4.350 -0.001 0.000 0.196 237 E C 0.057 176.628 176.600 -0.048 0.000 1.047 237 E CA 0.019 56.373 56.400 -0.076 0.000 0.869 237 E CB 0.012 29.687 29.700 -0.042 0.000 0.836 237 E HN 0.343 nan 8.360 nan 0.000 0.520 238 S N -0.859 114.802 115.700 -0.065 0.000 2.595 238 S HA 0.166 4.636 4.470 -0.001 0.000 0.270 238 S C 0.118 174.711 174.600 -0.012 0.000 1.145 238 S CA -0.800 57.384 58.200 -0.027 0.000 0.825 238 S CB 0.836 64.069 63.200 0.054 0.000 1.107 238 S HN 0.036 nan 8.310 nan 0.000 0.461 239 I N 0.777 121.277 120.570 -0.116 0.000 2.850 239 I HA 0.190 4.359 4.170 -0.001 0.000 0.266 239 I C 0.536 176.612 176.117 -0.069 0.000 1.257 239 I CA 1.087 62.348 61.300 -0.065 0.000 1.465 239 I CB -0.587 37.187 38.000 -0.377 0.000 1.091 239 I HN 0.645 nan 8.210 nan 0.000 0.467 240 F N -0.525 119.555 119.950 0.217 0.000 2.727 240 F HA 0.222 4.749 4.527 -0.001 0.000 0.302 240 F C 1.394 177.282 175.800 0.147 0.000 1.097 240 F CA -0.143 57.963 58.000 0.176 0.000 1.330 240 F CB -0.285 38.781 39.000 0.111 0.000 1.084 240 F HN 0.061 nan 8.300 nan 0.000 0.578 241 D N -1.108 119.431 120.400 0.232 0.000 2.501 241 D HA 0.036 4.675 4.640 -0.001 0.000 0.226 241 D C -0.115 176.186 176.300 0.002 0.000 1.198 241 D CA 0.113 54.170 54.000 0.095 0.000 0.830 241 D CB 0.229 41.033 40.800 0.006 0.000 1.014 241 D HN 0.136 nan 8.370 nan 0.000 0.496 242 Y N 1.126 121.478 120.300 0.087 0.000 2.314 242 Y HA 0.249 4.799 4.550 -0.000 0.000 0.334 242 Y C 1.170 177.129 175.900 0.098 0.000 1.266 242 Y CA 0.165 58.302 58.100 0.062 0.000 1.391 242 Y CB 0.826 39.385 38.460 0.165 0.000 1.306 242 Y HN -0.355 nan 8.280 nan 0.000 0.558 243 R N 1.087 121.690 120.500 0.173 0.000 2.807 243 R HA 0.227 4.567 4.340 -0.001 0.000 0.276 243 R C 0.294 176.741 176.300 0.246 0.000 0.979 243 R CA -0.811 55.410 56.100 0.202 0.000 0.928 243 R CB 1.046 31.410 30.300 0.107 0.000 1.191 243 R HN 0.685 nan 8.270 nan 0.000 0.471 244 F N 2.734 122.797 119.950 0.189 0.000 2.091 244 F HA -0.242 4.284 4.527 -0.001 0.000 0.299 244 F C 2.130 178.006 175.800 0.127 0.000 1.103 244 F CA 2.283 60.371 58.000 0.146 0.000 1.228 244 F CB 0.139 39.141 39.000 0.003 0.000 0.984 244 F HN 0.680 nan 8.300 nan 0.000 0.477 245 E N -0.638 119.627 120.200 0.108 0.000 2.463 245 E HA -0.218 4.132 4.350 -0.001 0.000 0.201 245 E C 1.101 177.587 176.600 -0.190 0.000 1.045 245 E CA 1.289 57.668 56.400 -0.034 0.000 0.872 245 E CB -0.688 29.060 29.700 0.079 0.000 0.797 245 E HN 0.468 nan 8.360 nan 0.000 0.538 246 D N 0.288 120.492 120.400 -0.326 0.000 2.269 246 D HA -0.003 4.636 4.640 -0.001 0.000 0.208 246 D C -0.096 175.820 176.300 -0.639 0.000 0.963 246 D CA 0.604 54.289 54.000 -0.525 0.000 0.864 246 D CB -0.084 40.278 40.800 -0.729 0.000 0.936 246 D HN 0.168 nan 8.370 nan 0.000 0.505 247 F N 0.680 120.486 119.950 -0.241 0.000 2.422 247 F HA 0.450 4.976 4.527 -0.000 0.000 0.333 247 F C 0.672 176.279 175.800 -0.322 0.000 1.095 247 F CA -0.714 57.107 58.000 -0.297 0.000 1.038 247 F CB 1.498 40.270 39.000 -0.379 0.000 1.156 247 F HN -0.363 nan 8.300 nan 0.000 0.483 248 E N 2.085 122.231 120.200 -0.089 0.000 2.366 248 E HA 0.607 4.956 4.350 -0.001 0.000 0.278 248 E C -1.730 174.765 176.600 -0.175 0.000 0.923 248 E CA -0.623 55.698 56.400 -0.131 0.000 0.761 248 E CB 2.435 32.075 29.700 -0.100 0.000 1.231 248 E HN 0.568 nan 8.360 nan 0.000 0.443 249 I N 3.186 123.655 120.570 -0.170 0.000 2.466 249 I HA 0.279 4.449 4.170 -0.001 0.000 0.289 249 I C -0.628 175.440 176.117 -0.081 0.000 1.026 249 I CA -0.541 60.642 61.300 -0.195 0.000 1.078 249 I CB 1.820 39.650 38.000 -0.284 0.000 1.249 249 I HN 0.503 nan 8.210 nan 0.000 0.429 250 E N 4.157 124.327 120.200 -0.050 0.000 2.277 250 E HA 0.675 5.025 4.350 -0.001 0.000 0.266 250 E C 0.399 177.025 176.600 0.042 0.000 0.901 250 E CA -0.881 55.521 56.400 0.003 0.000 0.782 250 E CB 2.017 31.714 29.700 -0.005 0.000 1.228 250 E HN 0.763 nan 8.360 nan 0.000 0.424 251 G N 0.907 109.743 108.800 0.060 0.000 2.147 251 G HA2 -0.319 3.641 3.960 -0.001 0.000 0.244 251 G HA3 -0.319 3.641 3.960 -0.001 0.000 0.244 251 G C -0.773 174.206 174.900 0.131 0.000 1.005 251 G CA 0.463 45.605 45.100 0.071 0.000 0.713 251 G HN 0.526 nan 8.290 nan 0.000 0.515 252 Y N 1.263 121.553 120.300 -0.018 0.000 2.425 252 Y HA 0.543 5.093 4.550 -0.001 0.000 0.347 252 Y C -0.064 175.821 175.900 -0.025 0.000 0.976 252 Y CA -1.570 56.518 58.100 -0.020 0.000 1.190 252 Y CB 1.405 39.846 38.460 -0.031 0.000 1.136 252 Y HN 0.129 nan 8.280 nan 0.000 0.517 253 D N 8.877 129.095 120.400 -0.303 0.000 2.513 253 D HA 0.290 4.930 4.640 -0.001 0.000 0.295 253 D C -2.960 173.087 176.300 -0.422 0.000 1.202 253 D CA -1.930 51.881 54.000 -0.315 0.000 0.849 253 D CB 0.721 41.428 40.800 -0.154 0.000 1.116 253 D HN 0.266 nan 8.370 nan 0.000 0.502 254 P HA 0.137 nan 4.420 nan 0.000 0.276 254 P C 0.040 177.185 177.300 -0.258 0.000 1.252 254 P CA -0.311 62.506 63.100 -0.471 0.000 0.802 254 P CB 1.132 32.425 31.700 -0.679 0.000 1.035 255 H N -0.062 118.913 119.070 -0.157 0.000 2.660 255 H HA 0.179 4.735 4.556 -0.000 0.000 0.374 255 H C -1.746 173.535 175.328 -0.079 0.000 1.291 255 H CA -0.931 55.065 56.048 -0.086 0.000 1.437 255 H CB -0.412 29.324 29.762 -0.043 0.000 1.509 255 H HN 0.281 nan 8.280 nan 0.000 0.614 256 P HA -0.041 nan 4.420 nan 0.000 0.267 256 P C 0.112 177.447 177.300 0.058 0.000 1.200 256 P CA 0.127 63.256 63.100 0.049 0.000 0.772 256 P CB 0.322 32.057 31.700 0.058 0.000 0.855 257 G N 2.417 111.247 108.800 0.050 0.000 2.554 257 G HA2 0.328 4.287 3.960 -0.001 0.000 0.238 257 G HA3 0.328 4.287 3.960 -0.001 0.000 0.238 257 G C -0.505 174.448 174.900 0.087 0.000 1.259 257 G CA -0.393 44.742 45.100 0.059 0.000 0.843 257 G HN 0.430 nan 8.290 nan 0.000 0.582 258 I N 1.840 122.477 120.570 0.112 0.000 2.382 258 I HA 0.234 4.403 4.170 -0.001 0.000 0.286 258 I C 0.039 176.275 176.117 0.198 0.000 1.002 258 I CA -0.943 60.458 61.300 0.169 0.000 1.135 258 I CB 1.785 39.947 38.000 0.271 0.000 1.288 258 I HN 0.167 nan 8.210 nan 0.000 0.448 259 K N 4.509 124.999 120.400 0.150 0.000 2.202 259 K HA 0.794 5.114 4.320 -0.001 0.000 0.264 259 K C -0.417 176.281 176.600 0.164 0.000 1.010 259 K CA -0.273 56.100 56.287 0.144 0.000 0.940 259 K CB 1.815 34.376 32.500 0.101 0.000 0.983 259 K HN 0.759 nan 8.250 nan 0.000 0.475 260 A N 2.835 125.758 122.820 0.171 0.000 2.589 260 A HA 0.502 4.821 4.320 -0.001 0.000 0.296 260 A C -2.695 174.990 177.584 0.169 0.000 1.062 260 A CA -1.152 50.978 52.037 0.154 0.000 0.686 260 A CB 1.178 20.274 19.000 0.160 0.000 1.282 260 A HN 0.530 nan 8.150 nan 0.000 0.404 261 P HA 0.397 nan 4.420 nan 0.000 0.279 261 P C -0.469 176.977 177.300 0.242 0.000 1.239 261 P CA -0.143 63.059 63.100 0.170 0.000 0.789 261 P CB 1.508 33.280 31.700 0.120 0.000 0.933 262 V N 2.589 122.586 119.914 0.137 0.000 2.509 262 V HA 0.526 4.646 4.120 -0.001 0.000 0.284 262 V C 0.433 176.507 176.094 -0.033 0.000 1.047 262 V CA -0.403 61.956 62.300 0.098 0.000 0.952 262 V CB 0.942 32.821 31.823 0.093 0.000 0.988 262 V HN 0.896 nan 8.190 nan 0.000 0.469 263 A N 0.000 122.696 122.820 -0.206 0.000 2.254 263 A HA 0.000 4.320 4.320 -0.001 0.000 0.244 263 A CA 0.000 51.858 52.037 -0.299 0.000 0.836 263 A CB 0.000 18.508 19.000 -0.820 0.000 0.831 263 A HN 0.000 nan 8.150 nan 0.000 0.486