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 2ck0_1_L DATA FIRST_RESID 1 DATA SEQUENCE DIQLTQSPSS LAVSAGEKVT MNcKSSQNLL NYLAWYRQKP GQSPKLLIYW DATA SEQUENCE ASTRGSGVPD RFTGSGSGTD FTLTISSVQA EDLAVYYcKQ SYNLYTFGGG DATA SEQUENCE TKLEIKRADA APTVSIFPPS SEQLTSGGAS VVcFLNNFYP KDINVKWKID DATA SEQUENCE GSERQNGVLN SWTDQDSKDS TYSMSSTLTL TKDEYERHNS YTcEATHKTS DATA SEQUENCE TSPIVKSFNR 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 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.322 176.300 0.036 0.000 2.045 1 D CA 0.000 54.018 54.000 0.030 0.000 0.868 1 D CB 0.000 40.818 40.800 0.029 0.000 0.688 2 I N 2.535 123.130 120.570 0.042 0.000 2.471 2 I HA 0.230 4.401 4.170 0.001 0.000 0.286 2 I C 0.154 176.299 176.117 0.048 0.000 1.079 2 I CA -0.152 61.175 61.300 0.046 0.000 1.398 2 I CB 1.133 39.166 38.000 0.055 0.000 1.403 2 I HN 0.296 nan 8.210 nan 0.000 0.530 3 Q N 7.030 126.858 119.800 0.048 0.000 2.325 3 Q HA 0.518 4.858 4.340 0.001 0.000 0.262 3 Q C -1.304 174.731 176.000 0.059 0.000 0.968 3 Q CA -0.311 55.524 55.803 0.053 0.000 0.877 3 Q CB 1.313 30.080 28.738 0.049 0.000 1.253 3 Q HN 0.540 nan 8.270 nan 0.000 0.448 4 L N 2.780 124.040 121.223 0.062 0.000 2.307 4 L HA 0.632 4.972 4.340 0.001 0.000 0.282 4 L C 0.210 177.126 176.870 0.077 0.000 1.051 4 L CA -0.761 54.117 54.840 0.063 0.000 0.804 4 L CB 1.648 43.728 42.059 0.036 0.000 1.197 4 L HN 0.686 nan 8.230 nan 0.000 0.431 5 T N 0.581 115.185 114.554 0.083 0.000 2.824 5 T HA 0.521 4.871 4.350 0.001 0.000 0.282 5 T C -0.609 174.154 174.700 0.105 0.000 0.993 5 T CA -0.744 61.408 62.100 0.088 0.000 0.967 5 T CB 1.631 70.545 68.868 0.076 0.000 0.960 5 T HN 0.622 nan 8.240 nan 0.000 0.441 6 Q N 1.830 121.698 119.800 0.112 0.000 2.297 6 Q HA 0.753 5.093 4.340 0.001 0.000 0.268 6 Q C -0.845 175.226 176.000 0.119 0.000 1.045 6 Q CA -1.149 54.737 55.803 0.139 0.000 0.861 6 Q CB 2.263 31.096 28.738 0.160 0.000 1.344 6 Q HN 0.958 nan 8.270 nan 0.000 0.452 7 S N -0.115 115.663 115.700 0.130 0.000 2.535 7 S HA 0.568 5.038 4.470 0.001 0.000 0.272 7 S C -2.974 171.682 174.600 0.092 0.000 1.149 7 S CA -1.304 56.953 58.200 0.095 0.000 0.888 7 S CB 1.640 64.888 63.200 0.080 0.000 1.110 7 S HN 0.241 nan 8.310 nan 0.000 0.463 8 P HA 0.325 nan 4.420 nan 0.000 0.277 8 P C 0.864 178.200 177.300 0.061 0.000 1.276 8 P CA -0.607 62.526 63.100 0.054 0.000 0.788 8 P CB 0.444 32.168 31.700 0.040 0.000 1.114 9 S N -2.486 113.244 115.700 0.050 0.000 2.470 9 S HA 0.112 4.582 4.470 0.001 0.000 0.225 9 S C 0.813 175.440 174.600 0.045 0.000 1.006 9 S CA 0.412 58.641 58.200 0.048 0.000 0.934 9 S CB -0.230 62.993 63.200 0.039 0.000 0.778 9 S HN 0.433 nan 8.310 nan 0.000 0.517 10 S N -0.465 115.261 115.700 0.043 0.000 2.556 10 S HA 0.770 5.241 4.470 0.001 0.000 0.271 10 S C -1.691 172.935 174.600 0.044 0.000 1.135 10 S CA -0.839 57.389 58.200 0.047 0.000 0.858 10 S CB 1.306 64.529 63.200 0.038 0.000 1.114 10 S HN 0.365 nan 8.310 nan 0.000 0.468 11 L N 1.851 123.104 121.223 0.051 0.000 2.424 11 L HA 0.894 5.235 4.340 0.001 0.000 0.258 11 L C -0.935 175.969 176.870 0.057 0.000 0.995 11 L CA -0.797 54.067 54.840 0.040 0.000 0.821 11 L CB 2.248 44.317 42.059 0.017 0.000 1.383 11 L HN 0.801 nan 8.230 nan 0.000 0.410 12 A N 2.292 125.145 122.820 0.054 0.000 2.414 12 A HA 0.748 5.069 4.320 0.001 0.000 0.286 12 A C -1.160 176.455 177.584 0.051 0.000 1.073 12 A CA -0.496 51.587 52.037 0.077 0.000 0.727 12 A CB 1.568 20.635 19.000 0.112 0.000 1.215 12 A HN 0.571 nan 8.150 nan 0.000 0.430 13 V N 0.167 120.102 119.914 0.036 0.000 3.102 13 V HA 0.907 5.027 4.120 0.001 0.000 0.312 13 V C -0.089 176.007 176.094 0.003 0.000 1.135 13 V CA -0.620 61.686 62.300 0.011 0.000 1.022 13 V CB 1.783 33.598 31.823 -0.014 0.000 1.056 13 V HN 0.796 nan 8.190 nan 0.000 0.436 14 S N 1.630 117.323 115.700 -0.010 0.000 2.632 14 S HA 0.769 5.239 4.470 0.001 0.000 0.271 14 S C 0.407 174.987 174.600 -0.034 0.000 1.260 14 S CA 0.006 58.191 58.200 -0.026 0.000 1.010 14 S CB 1.371 64.557 63.200 -0.023 0.000 0.965 14 S HN 1.649 nan 8.310 nan 0.000 0.534 15 A N 0.773 123.568 122.820 -0.042 0.000 2.520 15 A HA 0.513 4.833 4.320 0.001 0.000 0.245 15 A C 1.474 179.033 177.584 -0.041 0.000 1.072 15 A CA 0.342 52.354 52.037 -0.042 0.000 0.761 15 A CB -1.090 17.884 19.000 -0.045 0.000 1.004 15 A HN 1.731 nan 8.150 nan 0.000 0.499 16 G N 1.632 110.405 108.800 -0.046 0.000 2.254 16 G HA2 -0.193 3.767 3.960 0.001 0.000 0.225 16 G HA3 -0.193 3.767 3.960 0.001 0.000 0.225 16 G C 0.245 175.114 174.900 -0.052 0.000 1.003 16 G CA 0.405 45.477 45.100 -0.048 0.000 0.622 16 G HN 0.826 nan 8.290 nan 0.000 0.507 17 E N 0.454 120.624 120.200 -0.050 0.000 2.376 17 E HA 0.518 4.868 4.350 0.001 0.000 0.254 17 E C 0.145 176.703 176.600 -0.069 0.000 1.213 17 E CA -0.245 56.124 56.400 -0.051 0.000 0.945 17 E CB 0.683 30.359 29.700 -0.040 0.000 1.057 17 E HN 0.255 nan 8.360 nan 0.000 0.479 18 K N 0.756 121.113 120.400 -0.071 0.000 2.259 18 K HA 0.473 4.794 4.320 0.001 0.000 0.252 18 K C -1.619 174.929 176.600 -0.087 0.000 0.936 18 K CA -0.580 55.652 56.287 -0.092 0.000 0.810 18 K CB 1.920 34.368 32.500 -0.086 0.000 1.143 18 K HN 0.240 nan 8.250 nan 0.000 0.427 19 V N 2.247 122.094 119.914 -0.112 0.000 2.876 19 V HA 0.576 4.696 4.120 0.001 0.000 0.312 19 V C -1.438 174.577 176.094 -0.132 0.000 1.085 19 V CA -0.239 61.995 62.300 -0.109 0.000 0.945 19 V CB 2.445 34.197 31.823 -0.117 0.000 1.017 19 V HN 0.904 nan 8.190 nan 0.000 0.428 20 T N 7.749 122.239 114.554 -0.107 0.000 2.879 20 T HA 0.591 4.942 4.350 0.001 0.000 0.290 20 T C -0.515 174.137 174.700 -0.081 0.000 0.993 20 T CA -0.415 61.621 62.100 -0.108 0.000 0.975 20 T CB 1.107 69.933 68.868 -0.070 0.000 0.981 20 T HN 0.841 nan 8.240 nan 0.000 0.439 21 M N 2.400 121.939 119.600 -0.101 0.000 2.602 21 M HA 0.676 5.156 4.480 0.001 0.000 0.312 21 M C -1.133 175.223 176.300 0.094 0.000 1.181 21 M CA -0.911 54.384 55.300 -0.009 0.000 0.910 21 M CB 1.981 34.572 32.600 -0.015 0.000 1.723 21 M HN 0.209 nan 8.290 nan 0.000 0.459 22 N N 0.590 119.406 118.700 0.193 0.000 2.362 22 N HA 0.673 5.414 4.740 0.001 0.000 0.299 22 N C -1.761 173.976 175.510 0.378 0.000 1.170 22 N CA -0.424 52.797 53.050 0.284 0.000 0.825 22 N CB 2.722 41.312 38.487 0.173 0.000 1.299 22 N HN 0.841 nan 8.380 nan 0.000 0.502 23 c N 1.088 119.932 118.600 0.407 0.000 2.551 23 c HA 0.487 5.057 4.570 0.001 0.000 0.332 23 c C -0.880 173.373 174.090 0.271 0.000 1.139 23 c CA -0.703 55.792 56.329 0.276 0.000 1.328 23 c CB 0.329 42.903 42.510 0.106 0.000 1.903 23 c HN 0.812 nan 8.230 nan 0.000 0.459 24 K N 4.232 124.745 120.400 0.187 0.000 2.376 24 K HA 0.598 4.918 4.320 0.001 0.000 0.257 24 K C -0.487 176.202 176.600 0.148 0.000 0.939 24 K CA -0.030 56.359 56.287 0.169 0.000 0.809 24 K CB 1.721 34.285 32.500 0.107 0.000 1.121 24 K HN 0.745 nan 8.250 nan 0.000 0.425 25 S N 1.363 117.173 115.700 0.183 0.000 2.586 25 S HA 0.089 4.559 4.470 0.001 0.000 0.274 25 S C 1.097 175.749 174.600 0.087 0.000 1.281 25 S CA -0.283 58.002 58.200 0.142 0.000 1.035 25 S CB 1.038 64.361 63.200 0.205 0.000 0.962 25 S HN 0.742 nan 8.310 nan 0.000 0.512 26 S N 3.179 118.918 115.700 0.064 0.000 2.470 26 S HA 0.174 4.645 4.470 0.001 0.000 0.225 26 S C 0.491 175.109 174.600 0.030 0.000 1.006 26 S CA 0.085 58.311 58.200 0.044 0.000 0.934 26 S CB -0.128 63.096 63.200 0.040 0.000 0.778 26 S HN 0.761 nan 8.310 nan 0.000 0.517 27 Q N 0.941 120.758 119.800 0.029 0.000 2.433 27 Q HA 0.361 4.701 4.340 0.001 0.000 0.279 27 Q C -1.186 174.805 176.000 -0.015 0.000 1.105 27 Q CA -0.810 54.992 55.803 -0.003 0.000 0.815 27 Q CB 1.319 30.050 28.738 -0.011 0.000 1.403 27 Q HN 0.305 nan 8.270 nan 0.000 0.435 28 N N 1.835 120.495 118.700 -0.066 0.000 2.475 28 N HA 0.041 4.782 4.740 0.001 0.000 0.267 28 N C 0.050 175.445 175.510 -0.192 0.000 1.169 28 N CA 0.247 53.249 53.050 -0.079 0.000 0.947 28 N CB 0.660 39.091 38.487 -0.093 0.000 1.061 28 N HN 0.551 nan 8.380 nan 0.000 0.466 29 L N 3.051 124.262 121.223 -0.020 0.000 2.607 29 L HA 0.159 4.500 4.340 0.001 0.000 0.228 29 L C 0.587 177.514 176.870 0.096 0.000 1.123 29 L CA -0.264 54.578 54.840 0.004 0.000 0.890 29 L CB -0.020 42.176 42.059 0.228 0.000 1.103 29 L HN 0.451 nan 8.230 nan 0.000 0.468 30 L N 1.210 122.454 121.223 0.036 0.000 2.313 30 L HA 0.298 4.638 4.340 0.001 0.000 0.282 30 L C -0.395 176.545 176.870 0.116 0.000 1.092 30 L CA 0.498 55.383 54.840 0.075 0.000 0.831 30 L CB 0.227 42.308 42.059 0.038 0.000 1.159 30 L HN 0.031 nan 8.230 nan 0.000 0.442 31 N N 4.927 123.500 118.700 -0.212 0.000 2.483 31 N HA 0.173 4.914 4.740 0.001 0.000 0.267 31 N C -1.344 174.119 175.510 -0.078 0.000 0.998 31 N CA -0.246 52.796 53.050 -0.013 0.000 0.918 31 N CB 1.047 39.705 38.487 0.286 0.000 1.215 31 N HN 0.520 nan 8.380 nan 0.000 0.500 32 Y N 2.450 122.888 120.300 0.229 0.000 2.623 32 Y HA 0.257 4.807 4.550 0.001 0.000 0.341 32 Y C 0.198 176.120 175.900 0.037 0.000 1.292 32 Y CA -0.299 57.932 58.100 0.219 0.000 1.840 32 Y CB 0.120 38.737 38.460 0.262 0.000 1.865 32 Y HN 0.362 nan 8.280 nan 0.000 0.440 33 L N 1.677 122.893 121.223 -0.011 0.000 2.436 33 L HA 0.911 5.251 4.340 0.001 0.000 0.268 33 L C -0.968 175.799 176.870 -0.171 0.000 0.974 33 L CA -0.494 54.175 54.840 -0.285 0.000 0.826 33 L CB 1.441 42.943 42.059 -0.928 0.000 1.291 33 L HN 0.301 nan 8.230 nan 0.000 0.406 34 A N 3.353 126.062 122.820 -0.185 0.000 2.386 34 A HA 0.860 5.180 4.320 0.001 0.000 0.308 34 A C -2.121 175.320 177.584 -0.237 0.000 1.128 34 A CA -0.478 51.494 52.037 -0.108 0.000 0.789 34 A CB 0.990 19.966 19.000 -0.039 0.000 1.325 34 A HN 0.718 nan 8.150 nan 0.000 0.437 35 W N -0.307 120.920 121.300 -0.121 0.000 2.702 35 W HA 0.685 5.346 4.660 0.001 0.000 0.331 35 W C -1.236 175.184 176.519 -0.165 0.000 1.049 35 W CA 0.157 57.506 57.345 0.008 0.000 1.230 35 W CB 1.658 31.146 29.460 0.047 0.000 1.408 35 W HN 0.634 nan 8.180 nan 0.000 0.492 36 Y N 1.209 121.725 120.300 0.360 0.000 2.605 36 Y HA 0.683 5.233 4.550 0.001 0.000 0.343 36 Y C -0.030 175.979 175.900 0.181 0.000 1.036 36 Y CA -1.750 56.483 58.100 0.222 0.000 1.065 36 Y CB 2.260 40.854 38.460 0.224 0.000 1.288 36 Y HN 0.392 nan 8.280 nan 0.000 0.481 37 R N 0.754 121.350 120.500 0.161 0.000 2.698 37 R HA 0.643 4.984 4.340 0.001 0.000 0.275 37 R C -1.931 174.335 176.300 -0.057 0.000 1.001 37 R CA -1.081 54.908 56.100 -0.184 0.000 0.896 37 R CB 2.275 32.146 30.300 -0.714 0.000 1.218 37 R HN 0.711 nan 8.270 nan 0.000 0.462 38 Q N 2.555 122.314 119.800 -0.068 0.000 2.320 38 Q HA 0.324 4.665 4.340 0.001 0.000 0.268 38 Q C -1.195 174.776 176.000 -0.048 0.000 1.023 38 Q CA -0.746 55.058 55.803 0.001 0.000 0.744 38 Q CB 1.872 30.683 28.738 0.121 0.000 1.246 38 Q HN 0.563 nan 8.270 nan 0.000 0.462 39 K N 3.630 124.002 120.400 -0.047 0.000 2.202 39 K HA 0.305 4.626 4.320 0.001 0.000 0.264 39 K C -2.408 174.185 176.600 -0.012 0.000 1.010 39 K CA -1.741 54.526 56.287 -0.033 0.000 0.940 39 K CB 0.503 32.989 32.500 -0.025 0.000 0.983 39 K HN 0.413 nan 8.250 nan 0.000 0.475 40 P HA -0.092 nan 4.420 nan 0.000 0.256 40 P C 0.086 177.385 177.300 -0.002 0.000 1.173 40 P CA 1.062 64.164 63.100 0.004 0.000 0.768 40 P CB 0.154 31.857 31.700 0.005 0.000 0.758 41 G N 2.188 110.988 108.800 -0.000 0.000 2.221 41 G HA2 -0.253 3.707 3.960 0.001 0.000 0.265 41 G HA3 -0.253 3.707 3.960 0.001 0.000 0.265 41 G C -0.169 174.723 174.900 -0.013 0.000 1.041 41 G CA -0.244 44.852 45.100 -0.007 0.000 0.807 41 G HN 0.562 nan 8.290 nan 0.000 0.502 42 Q N -0.784 119.006 119.800 -0.015 0.000 2.495 42 Q HA 0.643 4.983 4.340 0.001 0.000 0.287 42 Q C -0.071 175.913 176.000 -0.027 0.000 1.078 42 Q CA -0.680 55.111 55.803 -0.020 0.000 0.793 42 Q CB 1.701 30.428 28.738 -0.018 0.000 1.459 42 Q HN 0.268 nan 8.270 nan 0.000 0.422 43 S N 1.555 117.236 115.700 -0.031 0.000 2.593 43 S HA 0.326 4.796 4.470 0.001 0.000 0.269 43 S C -2.287 172.295 174.600 -0.030 0.000 1.334 43 S CA -0.889 57.285 58.200 -0.043 0.000 1.015 43 S CB -0.051 63.124 63.200 -0.042 0.000 0.912 43 S HN 0.330 nan 8.310 nan 0.000 0.541 44 P HA 0.277 nan 4.420 nan 0.000 0.272 44 P C -0.604 176.741 177.300 0.074 0.000 1.223 44 P CA -0.322 62.785 63.100 0.012 0.000 0.784 44 P CB 0.477 32.133 31.700 -0.073 0.000 0.923 45 K N 2.003 122.479 120.400 0.128 0.000 2.378 45 K HA 0.376 4.697 4.320 0.001 0.000 0.252 45 K C -0.976 175.707 176.600 0.138 0.000 0.931 45 K CA -0.876 55.470 56.287 0.099 0.000 0.794 45 K CB 1.267 33.764 32.500 -0.005 0.000 1.181 45 K HN 0.398 nan 8.250 nan 0.000 0.425 46 L N 6.757 128.000 121.223 0.034 0.000 2.367 46 L HA 0.114 4.454 4.340 0.001 0.000 0.275 46 L C 0.188 176.910 176.870 -0.247 0.000 1.129 46 L CA 0.380 55.033 54.840 -0.311 0.000 0.839 46 L CB 0.581 42.464 42.059 -0.294 0.000 1.133 46 L HN 0.870 nan 8.230 nan 0.000 0.453 47 L N 5.833 126.887 121.223 -0.282 0.000 2.445 47 L HA 0.336 4.676 4.340 0.001 0.000 0.207 47 L C 0.304 177.122 176.870 -0.086 0.000 1.053 47 L CA 0.404 55.119 54.840 -0.208 0.000 0.841 47 L CB 0.558 42.472 42.059 -0.240 0.000 1.074 47 L HN 0.523 nan 8.230 nan 0.000 0.479 48 I N -1.050 119.502 120.570 -0.031 0.000 2.841 48 I HA 0.247 4.418 4.170 0.001 0.000 0.298 48 I C -1.534 174.641 176.117 0.096 0.000 1.304 48 I CA -0.843 60.499 61.300 0.070 0.000 1.019 48 I CB 2.733 40.830 38.000 0.161 0.000 1.282 48 I HN -0.077 nan 8.210 nan 0.000 0.432 49 Y N 1.962 122.184 120.300 -0.130 0.000 2.609 49 Y HA 0.591 5.141 4.550 0.001 0.000 0.342 49 Y C -0.842 175.027 175.900 -0.052 0.000 1.058 49 Y CA -1.868 56.112 58.100 -0.200 0.000 1.055 49 Y CB 0.664 38.863 38.460 -0.436 0.000 1.292 49 Y HN 0.622 nan 8.280 nan 0.000 0.476 50 W N 1.198 122.515 121.300 0.029 0.000 4.551 50 W HA -0.255 4.406 4.660 0.001 0.000 0.343 50 W C 1.191 177.667 176.519 -0.071 0.000 1.269 50 W CA 2.471 59.763 57.345 -0.090 0.000 0.799 50 W CB -2.054 27.294 29.460 -0.187 0.000 2.352 50 W HN 1.705 nan 8.180 nan 0.000 1.462 51 A N -3.185 119.729 122.820 0.158 0.000 4.284 51 A HA -0.372 3.948 4.320 0.001 0.000 0.264 51 A C 1.731 179.445 177.584 0.218 0.000 0.856 51 A CA 2.924 55.085 52.037 0.207 0.000 1.165 51 A CB -1.724 17.451 19.000 0.292 0.000 1.059 51 A HN 0.830 nan 8.150 nan 0.000 0.803 52 S N -2.667 113.104 115.700 0.118 0.000 2.658 52 S HA 0.180 4.650 4.470 0.001 0.000 0.277 52 S C 0.492 175.083 174.600 -0.014 0.000 1.078 52 S CA 0.522 58.763 58.200 0.069 0.000 1.124 52 S CB 0.525 63.769 63.200 0.074 0.000 1.016 52 S HN 0.729 nan 8.310 nan 0.000 0.543 53 T N 4.348 118.826 114.554 -0.127 0.000 2.784 53 T HA 0.236 4.586 4.350 0.001 0.000 0.291 53 T C 0.245 174.805 174.700 -0.233 0.000 0.942 53 T CA 0.220 62.167 62.100 -0.256 0.000 1.161 53 T CB 0.229 68.729 68.868 -0.613 0.000 0.885 53 T HN 0.197 nan 8.240 nan 0.000 0.534 54 R N 1.901 122.360 120.500 -0.068 0.000 2.643 54 R HA 0.399 4.740 4.340 0.001 0.000 0.270 54 R C 1.254 177.586 176.300 0.054 0.000 1.061 54 R CA -0.391 55.715 56.100 0.010 0.000 1.107 54 R CB 0.428 30.759 30.300 0.051 0.000 0.999 54 R HN 0.757 nan 8.270 nan 0.000 0.460 55 G N 0.342 109.192 108.800 0.083 0.000 2.599 55 G HA2 0.028 3.989 3.960 0.001 0.000 0.264 55 G HA3 0.028 3.989 3.960 0.001 0.000 0.264 55 G C -0.371 174.562 174.900 0.054 0.000 1.200 55 G CA -0.536 44.628 45.100 0.107 0.000 0.896 55 G HN 0.464 nan 8.290 nan 0.000 0.536 56 S N -0.814 114.904 115.700 0.031 0.000 2.525 56 S HA 0.393 4.863 4.470 0.001 0.000 0.285 56 S C 1.621 176.230 174.600 0.014 0.000 1.283 56 S CA 1.243 59.456 58.200 0.022 0.000 1.072 56 S CB -0.052 63.151 63.200 0.004 0.000 0.867 56 S HN 2.101 nan 8.310 nan 0.000 0.492 57 G N 3.088 111.903 108.800 0.026 0.000 2.267 57 G HA2 -0.255 3.705 3.960 0.001 0.000 0.257 57 G HA3 -0.255 3.705 3.960 0.001 0.000 0.257 57 G C 0.186 175.113 174.900 0.044 0.000 0.998 57 G CA 0.143 45.260 45.100 0.028 0.000 0.620 57 G HN 0.998 nan 8.290 nan 0.000 0.529 58 V N 4.429 124.371 119.914 0.046 0.000 2.479 58 V HA 0.337 4.458 4.120 0.001 0.000 0.281 58 V C -0.515 175.669 176.094 0.150 0.000 1.031 58 V CA -0.738 61.610 62.300 0.081 0.000 1.038 58 V CB 0.716 32.556 31.823 0.028 0.000 0.981 58 V HN 0.388 nan 8.190 nan 0.000 0.478 59 P HA 0.048 nan 4.420 nan 0.000 0.269 59 P C 0.195 177.584 177.300 0.148 0.000 1.217 59 P CA -0.194 63.001 63.100 0.158 0.000 0.783 59 P CB 0.654 32.439 31.700 0.142 0.000 0.898 60 D N 1.221 121.651 120.400 0.051 0.000 2.392 60 D HA -0.130 4.511 4.640 0.001 0.000 0.228 60 D C 1.304 177.568 176.300 -0.060 0.000 1.003 60 D CA 0.738 54.746 54.000 0.014 0.000 0.917 60 D CB -0.389 40.410 40.800 -0.002 0.000 0.890 60 D HN 0.355 nan 8.370 nan 0.000 0.532 61 R N -0.534 119.869 120.500 -0.162 0.000 2.148 61 R HA 0.043 4.383 4.340 0.001 0.000 0.227 61 R C 0.229 176.249 176.300 -0.467 0.000 1.103 61 R CA 0.393 56.272 56.100 -0.368 0.000 0.983 61 R CB -0.235 29.727 30.300 -0.563 0.000 0.874 61 R HN 0.195 nan 8.270 nan 0.000 0.451 62 F N 1.074 120.996 119.950 -0.046 0.000 2.413 62 F HA 0.168 4.696 4.527 0.001 0.000 0.359 62 F C 0.259 176.008 175.800 -0.085 0.000 1.122 62 F CA -0.066 57.890 58.000 -0.073 0.000 1.160 62 F CB 1.314 40.290 39.000 -0.039 0.000 1.146 62 F HN -0.273 nan 8.300 nan 0.000 0.514 63 T N 2.691 117.245 114.554 -0.001 0.000 2.809 63 T HA 0.560 4.911 4.350 0.001 0.000 0.284 63 T C 0.201 174.857 174.700 -0.074 0.000 0.992 63 T CA -0.825 61.258 62.100 -0.028 0.000 0.957 63 T CB 1.363 70.200 68.868 -0.051 0.000 0.942 63 T HN 0.764 nan 8.240 nan 0.000 0.439 64 G N 1.900 110.681 108.800 -0.032 0.000 2.388 64 G HA2 0.671 4.632 3.960 0.001 0.000 0.330 64 G HA3 0.671 4.632 3.960 0.001 0.000 0.330 64 G C -0.431 174.523 174.900 0.090 0.000 1.142 64 G CA -0.570 44.520 45.100 -0.017 0.000 0.908 64 G HN 0.829 nan 8.290 nan 0.000 0.473 65 S N -0.218 115.578 115.700 0.160 0.000 2.776 65 S HA 0.951 5.422 4.470 0.001 0.000 0.292 65 S C 0.091 174.855 174.600 0.274 0.000 1.187 65 S CA -0.181 58.123 58.200 0.173 0.000 0.834 65 S CB 1.448 64.694 63.200 0.075 0.000 1.199 65 S HN 2.518 nan 8.310 nan 0.000 0.514 66 G N -0.337 108.545 108.800 0.137 0.000 2.661 66 G HA2 0.379 4.340 3.960 0.001 0.000 0.685 66 G HA3 0.379 4.340 3.960 0.001 0.000 0.685 66 G C -0.495 174.340 174.900 -0.108 0.000 1.298 66 G CA -0.122 44.961 45.100 -0.028 0.000 0.855 66 G HN 1.849 nan 8.290 nan 0.000 0.560 67 S N -1.072 114.356 115.700 -0.453 0.000 2.552 67 S HA 0.826 5.296 4.470 0.001 0.000 0.272 67 S C 1.031 175.359 174.600 -0.454 0.000 1.150 67 S CA 1.341 59.358 58.200 -0.305 0.000 0.849 67 S CB 0.985 64.136 63.200 -0.082 0.000 1.113 67 S HN 3.027 nan 8.310 nan 0.000 0.458 68 G N 2.312 110.995 108.800 -0.195 0.000 4.886 68 G HA2 -0.323 3.638 3.960 0.001 0.000 0.305 68 G HA3 -0.323 3.638 3.960 0.001 0.000 0.305 68 G C 0.836 175.683 174.900 -0.087 0.000 1.483 68 G CA 1.378 46.405 45.100 -0.122 0.000 1.029 68 G HN 2.014 nan 8.290 nan 0.000 0.746 69 T N -2.537 111.886 114.554 -0.218 0.000 3.041 69 T HA 0.422 4.772 4.350 0.001 0.000 0.276 69 T C -0.253 174.369 174.700 -0.131 0.000 0.948 69 T CA 0.945 63.015 62.100 -0.049 0.000 0.885 69 T CB 0.895 69.754 68.868 -0.016 0.000 1.175 69 T HN 0.482 nan 8.240 nan 0.000 0.529 70 D N 1.092 121.211 120.400 -0.468 0.000 2.492 70 D HA 0.610 5.251 4.640 0.001 0.000 0.248 70 D C -1.215 174.723 176.300 -0.603 0.000 1.101 70 D CA -0.245 53.568 54.000 -0.311 0.000 0.840 70 D CB 1.672 42.372 40.800 -0.166 0.000 1.209 70 D HN 0.224 nan 8.370 nan 0.000 0.524 71 F N -0.059 119.986 119.950 0.158 0.000 2.620 71 F HA 0.590 5.118 4.527 0.001 0.000 0.320 71 F C 0.450 176.452 175.800 0.335 0.000 1.069 71 F CA -0.598 57.553 58.000 0.251 0.000 0.953 71 F CB 2.304 41.496 39.000 0.319 0.000 1.322 71 F HN -0.054 nan 8.300 nan 0.000 0.479 72 T N 1.842 116.706 114.554 0.517 0.000 2.894 72 T HA 0.594 4.944 4.350 0.001 0.000 0.309 72 T C -2.027 172.598 174.700 -0.125 0.000 1.208 72 T CA -0.530 61.710 62.100 0.234 0.000 1.016 72 T CB 2.218 71.140 68.868 0.090 0.000 1.192 72 T HN 0.511 nan 8.240 nan 0.000 0.491 73 L N 1.986 122.883 121.223 -0.543 0.000 2.362 73 L HA 0.778 5.119 4.340 0.001 0.000 0.275 73 L C -0.810 175.807 176.870 -0.422 0.000 0.998 73 L CA 0.104 54.449 54.840 -0.826 0.000 0.820 73 L CB 1.975 43.098 42.059 -1.560 0.000 1.270 73 L HN 0.698 nan 8.230 nan 0.000 0.415 74 T N 6.288 120.672 114.554 -0.283 0.000 2.812 74 T HA 0.651 5.002 4.350 0.001 0.000 0.282 74 T C -0.421 174.155 174.700 -0.205 0.000 0.990 74 T CA -0.164 61.814 62.100 -0.203 0.000 0.960 74 T CB 0.928 69.712 68.868 -0.140 0.000 0.948 74 T HN 0.424 nan 8.240 nan 0.000 0.438 75 I N 2.273 122.707 120.570 -0.226 0.000 2.433 75 I HA 0.463 4.634 4.170 0.001 0.000 0.292 75 I C 0.050 176.018 176.117 -0.247 0.000 1.001 75 I CA -0.707 60.414 61.300 -0.299 0.000 1.119 75 I CB 1.972 39.801 38.000 -0.286 0.000 1.289 75 I HN 0.491 nan 8.210 nan 0.000 0.438 76 S N 2.818 118.354 115.700 -0.274 0.000 2.537 76 S HA 0.369 4.840 4.470 0.001 0.000 0.301 76 S C 0.270 174.755 174.600 -0.193 0.000 1.092 76 S CA -0.573 57.512 58.200 -0.192 0.000 1.048 76 S CB 1.631 64.735 63.200 -0.160 0.000 1.053 76 S HN 0.773 nan 8.310 nan 0.000 0.501 77 S N 1.268 116.888 115.700 -0.134 0.000 3.783 77 S HA -0.138 4.332 4.470 0.001 0.000 0.360 77 S C -0.010 174.521 174.600 -0.115 0.000 1.006 77 S CA -0.072 58.062 58.200 -0.111 0.000 1.115 77 S CB -1.538 61.596 63.200 -0.109 0.000 0.893 77 S HN 0.635 nan 8.310 nan 0.000 0.475 78 V N 3.993 123.843 119.914 -0.106 0.000 2.475 78 V HA 0.139 4.260 4.120 0.001 0.000 0.292 78 V C 0.939 177.006 176.094 -0.046 0.000 1.003 78 V CA 1.096 63.348 62.300 -0.080 0.000 1.120 78 V CB 0.289 32.074 31.823 -0.064 0.000 0.937 78 V HN 0.724 nan 8.190 nan 0.000 0.476 79 Q N 4.922 124.708 119.800 -0.024 0.000 2.306 79 Q HA 0.762 5.103 4.340 0.001 0.000 0.269 79 Q C 1.103 177.107 176.000 0.007 0.000 1.053 79 Q CA -0.342 55.453 55.803 -0.013 0.000 0.879 79 Q CB 1.849 30.580 28.738 -0.012 0.000 1.344 79 Q HN 0.471 nan 8.270 nan 0.000 0.464 80 A N 0.832 123.648 122.820 -0.007 0.000 1.958 80 A HA -0.265 4.056 4.320 0.001 0.000 0.221 80 A C 1.536 179.128 177.584 0.012 0.000 1.178 80 A CA 2.122 54.153 52.037 -0.011 0.000 0.642 80 A CB -0.657 18.326 19.000 -0.028 0.000 0.816 80 A HN 0.809 nan 8.150 nan 0.000 0.453 81 E N 0.426 120.642 120.200 0.026 0.000 2.516 81 E HA -0.041 4.309 4.350 0.001 0.000 0.199 81 E C 0.660 177.313 176.600 0.089 0.000 1.069 81 E CA 0.758 57.185 56.400 0.045 0.000 0.876 81 E CB -0.104 29.624 29.700 0.047 0.000 0.843 81 E HN 0.579 nan 8.360 nan 0.000 0.530 82 D N -0.164 120.307 120.400 0.117 0.000 2.350 82 D HA 0.029 4.669 4.640 0.001 0.000 0.213 82 D C 0.137 176.575 176.300 0.230 0.000 1.031 82 D CA -0.026 54.103 54.000 0.216 0.000 0.861 82 D CB -0.020 40.927 40.800 0.244 0.000 0.926 82 D HN 0.208 nan 8.370 nan 0.000 0.520 83 L N -0.247 121.056 121.223 0.134 0.000 2.534 83 L HA 0.502 4.843 4.340 0.001 0.000 0.271 83 L C 0.148 177.073 176.870 0.093 0.000 1.178 83 L CA -0.096 54.819 54.840 0.125 0.000 0.907 83 L CB 0.374 42.470 42.059 0.061 0.000 1.164 83 L HN -0.100 nan 8.230 nan 0.000 0.482 84 A N 2.537 125.426 122.820 0.114 0.000 2.428 84 A HA 0.743 5.063 4.320 0.001 0.000 0.304 84 A C -1.320 176.251 177.584 -0.021 0.000 1.085 84 A CA -0.423 51.601 52.037 -0.023 0.000 0.605 84 A CB 0.402 19.291 19.000 -0.186 0.000 1.393 84 A HN 0.538 nan 8.150 nan 0.000 0.541 85 V N 0.507 120.324 119.914 -0.162 0.000 2.459 85 V HA 0.534 4.654 4.120 0.001 0.000 0.295 85 V C -1.362 174.494 176.094 -0.398 0.000 1.029 85 V CA -0.232 61.949 62.300 -0.199 0.000 0.874 85 V CB 1.100 32.760 31.823 -0.271 0.000 0.985 85 V HN 0.660 nan 8.190 nan 0.000 0.438 86 Y N 3.994 124.186 120.300 -0.180 0.000 2.331 86 Y HA 0.609 5.159 4.550 0.001 0.000 0.338 86 Y C -0.469 175.428 175.900 -0.006 0.000 0.976 86 Y CA -0.460 57.661 58.100 0.034 0.000 1.137 86 Y CB 1.248 39.820 38.460 0.187 0.000 1.172 86 Y HN 0.539 nan 8.280 nan 0.000 0.478 87 Y N 2.002 122.542 120.300 0.399 0.000 2.409 87 Y HA 0.532 5.083 4.550 0.001 0.000 0.339 87 Y C 0.142 176.158 175.900 0.194 0.000 1.033 87 Y CA -1.442 56.836 58.100 0.297 0.000 1.094 87 Y CB 1.251 39.880 38.460 0.282 0.000 1.210 87 Y HN 0.665 nan 8.280 nan 0.000 0.456 88 c N 1.962 120.559 118.600 -0.007 0.000 2.358 88 c HA 0.847 5.417 4.570 0.001 0.000 0.342 88 c C -0.482 173.474 174.090 -0.223 0.000 1.234 88 c CA -1.125 54.865 56.329 -0.566 0.000 1.969 88 c CB 0.793 42.589 42.510 -1.189 0.000 2.346 88 c HN 0.952 nan 8.230 nan 0.000 0.525 89 K N 1.911 122.135 120.400 -0.293 0.000 2.435 89 K HA 0.599 4.919 4.320 0.001 0.000 0.251 89 K C -1.074 175.372 176.600 -0.258 0.000 0.954 89 K CA -0.152 55.897 56.287 -0.397 0.000 0.820 89 K CB 1.984 34.030 32.500 -0.757 0.000 1.292 89 K HN 0.958 nan 8.250 nan 0.000 0.436 90 Q N 0.520 120.218 119.800 -0.170 0.000 2.306 90 Q HA 0.422 4.762 4.340 0.001 0.000 0.265 90 Q C -0.917 175.134 176.000 0.085 0.000 1.022 90 Q CA -0.511 55.275 55.803 -0.027 0.000 0.853 90 Q CB 2.063 30.803 28.738 0.003 0.000 1.327 90 Q HN 0.452 nan 8.270 nan 0.000 0.449 91 S N 0.775 116.563 115.700 0.146 0.000 2.701 91 S HA 0.069 4.539 4.470 0.001 0.000 0.242 91 S C 0.457 174.977 174.600 -0.134 0.000 1.025 91 S CA -0.368 57.858 58.200 0.044 0.000 1.016 91 S CB -0.334 62.977 63.200 0.185 0.000 0.977 91 S HN 0.629 nan 8.310 nan 0.000 0.546 92 Y N 3.139 123.394 120.300 -0.074 0.000 2.165 92 Y HA 0.012 4.563 4.550 0.001 0.000 0.286 92 Y C 0.836 176.622 175.900 -0.190 0.000 1.155 92 Y CA 1.324 59.343 58.100 -0.135 0.000 1.164 92 Y CB 0.167 38.653 38.460 0.043 0.000 0.978 92 Y HN 0.303 nan 8.280 nan 0.000 0.513 93 N N 0.357 119.008 118.700 -0.082 0.000 2.572 93 N HA 0.248 4.989 4.740 0.001 0.000 0.287 93 N C -1.223 174.191 175.510 -0.160 0.000 1.136 93 N CA -0.145 52.823 53.050 -0.137 0.000 0.900 93 N CB 0.679 39.166 38.487 0.001 0.000 1.484 93 N HN 0.244 nan 8.380 nan 0.000 0.526 94 L N 0.682 121.737 121.223 -0.279 0.000 7.603 94 L HA -0.358 3.982 4.340 0.001 0.000 0.092 94 L C -1.121 175.509 176.870 -0.401 0.000 1.252 94 L CA 0.981 55.634 54.840 -0.311 0.000 1.482 94 L CB -0.854 41.133 42.059 -0.121 0.000 2.830 94 L HN 0.549 nan 8.230 nan 0.000 1.159 95 Y N -1.534 118.733 120.300 -0.055 0.000 2.562 95 Y HA 0.700 5.250 4.550 0.001 0.000 0.343 95 Y C 0.126 175.980 175.900 -0.076 0.000 1.025 95 Y CA -0.578 57.459 58.100 -0.106 0.000 1.082 95 Y CB 2.316 40.696 38.460 -0.133 0.000 1.264 95 Y HN 0.339 nan 8.280 nan 0.000 0.478 96 T N 2.738 117.316 114.554 0.039 0.000 3.578 96 T HA 0.434 4.784 4.350 0.001 0.000 0.343 96 T C -1.314 173.355 174.700 -0.051 0.000 1.126 96 T CA -0.772 61.359 62.100 0.052 0.000 1.092 96 T CB 0.320 69.220 68.868 0.054 0.000 1.160 96 T HN 0.235 nan 8.240 nan 0.000 0.469 97 F N 1.145 121.079 119.950 -0.027 0.000 2.411 97 F HA 0.764 5.291 4.527 0.001 0.000 0.324 97 F C 1.315 177.127 175.800 0.020 0.000 1.086 97 F CA -0.370 57.606 58.000 -0.041 0.000 1.028 97 F CB 0.915 39.830 39.000 -0.142 0.000 1.284 97 F HN 0.649 nan 8.300 nan 0.000 0.501 98 G N -0.557 108.418 108.800 0.290 0.000 2.511 98 G HA2 0.422 4.383 3.960 0.001 0.000 0.316 98 G HA3 0.422 4.383 3.960 0.001 0.000 0.316 98 G C 0.880 175.955 174.900 0.292 0.000 1.210 98 G CA -0.390 44.839 45.100 0.216 0.000 0.969 98 G HN 0.886 nan 8.290 nan 0.000 0.492 99 G N -1.267 107.655 108.800 0.203 0.000 2.498 99 G HA2 0.411 4.372 3.960 0.001 0.000 0.219 99 G HA3 0.411 4.372 3.960 0.001 0.000 0.219 99 G C 1.076 176.098 174.900 0.203 0.000 1.119 99 G CA 1.122 46.337 45.100 0.193 0.000 0.766 99 G HN 2.050 nan 8.290 nan 0.000 0.552 100 G N -2.308 106.579 108.800 0.145 0.000 2.690 100 G HA2 0.164 4.125 3.960 0.001 0.000 0.686 100 G HA3 0.164 4.125 3.960 0.001 0.000 0.686 100 G C -0.580 174.294 174.900 -0.044 0.000 1.277 100 G CA -0.319 44.676 45.100 -0.174 0.000 0.799 100 G HN 0.673 nan 8.290 nan 0.000 0.613 101 T N 1.831 116.370 114.554 -0.025 0.000 2.879 101 T HA 0.544 4.894 4.350 0.001 0.000 0.290 101 T C 0.073 174.825 174.700 0.088 0.000 0.993 101 T CA -0.623 61.519 62.100 0.071 0.000 0.975 101 T CB 1.709 70.661 68.868 0.141 0.000 0.981 101 T HN 0.677 nan 8.240 nan 0.000 0.439 102 K N 2.900 123.343 120.400 0.072 0.000 2.172 102 K HA 0.571 4.892 4.320 0.001 0.000 0.276 102 K C -1.061 175.614 176.600 0.125 0.000 1.013 102 K CA -0.783 55.561 56.287 0.095 0.000 0.913 102 K CB 0.861 33.399 32.500 0.063 0.000 1.055 102 K HN 0.353 nan 8.250 nan 0.000 0.461 103 L N 3.621 124.949 121.223 0.176 0.000 2.322 103 L HA 0.367 4.707 4.340 0.001 0.000 0.281 103 L C -1.181 175.770 176.870 0.135 0.000 1.014 103 L CA 0.110 55.037 54.840 0.145 0.000 0.815 103 L CB 1.505 43.675 42.059 0.184 0.000 1.247 103 L HN 0.654 nan 8.230 nan 0.000 0.421 104 E N 5.270 125.541 120.200 0.119 0.000 2.256 104 E HA 0.479 4.829 4.350 0.001 0.000 0.267 104 E C -1.151 175.518 176.600 0.115 0.000 0.892 104 E CA -0.882 55.605 56.400 0.144 0.000 0.775 104 E CB 2.359 32.182 29.700 0.206 0.000 1.207 104 E HN 0.370 nan 8.360 nan 0.000 0.420 105 I N 2.334 122.958 120.570 0.091 0.000 2.304 105 I HA 0.175 4.346 4.170 0.001 0.000 0.291 105 I C 0.119 176.231 176.117 -0.008 0.000 1.018 105 I CA -0.518 60.795 61.300 0.022 0.000 1.260 105 I CB 0.731 38.710 38.000 -0.036 0.000 1.390 105 I HN 0.391 nan 8.210 nan 0.000 0.475 106 K N 7.447 127.847 120.400 -0.000 0.000 2.349 106 K HA 0.234 4.554 4.320 0.001 0.000 0.289 106 K C 0.195 176.665 176.600 -0.217 0.000 1.064 106 K CA -0.150 56.126 56.287 -0.019 0.000 0.947 106 K CB 0.721 33.252 32.500 0.053 0.000 1.007 106 K HN 0.647 nan 8.250 nan 0.000 0.478 107 R N 1.621 121.771 120.500 -0.583 0.000 3.076 107 R HA 0.676 5.016 4.340 0.001 0.000 0.239 107 R C -0.993 175.111 176.300 -0.326 0.000 1.392 107 R CA -1.087 54.735 56.100 -0.463 0.000 1.044 107 R CB 0.589 30.589 30.300 -0.500 0.000 1.389 107 R HN 0.360 nan 8.270 nan 0.000 0.498 108 A N 0.982 123.709 122.820 -0.156 0.000 2.407 108 A HA 0.199 4.519 4.320 0.001 0.000 0.248 108 A C -0.585 177.068 177.584 0.114 0.000 1.082 108 A CA -0.387 51.649 52.037 -0.002 0.000 0.785 108 A CB -0.086 18.918 19.000 0.006 0.000 1.020 108 A HN 0.670 nan 8.150 nan 0.000 0.489 109 D N 0.402 120.925 120.400 0.204 0.000 2.449 109 D HA 0.420 5.061 4.640 0.001 0.000 0.236 109 D C 0.105 176.562 176.300 0.261 0.000 1.149 109 D CA 1.491 55.672 54.000 0.301 0.000 0.878 109 D CB 0.923 41.845 40.800 0.203 0.000 1.198 109 D HN 0.757 nan 8.370 nan 0.000 0.446 110 A N 0.856 123.886 122.820 0.351 0.000 2.437 110 A HA 0.637 4.957 4.320 0.001 0.000 0.293 110 A C -0.464 177.320 177.584 0.334 0.000 1.038 110 A CA -0.656 51.551 52.037 0.283 0.000 0.708 110 A CB 1.365 20.514 19.000 0.249 0.000 1.251 110 A HN 0.539 nan 8.150 nan 0.000 0.409 111 A N 3.941 126.902 122.820 0.235 0.000 2.371 111 A HA 0.758 5.079 4.320 0.001 0.000 0.257 111 A C -2.144 175.521 177.584 0.135 0.000 1.089 111 A CA -1.217 50.932 52.037 0.186 0.000 0.794 111 A CB -0.250 18.826 19.000 0.128 0.000 1.029 111 A HN 0.612 nan 8.150 nan 0.000 0.488 112 P HA 0.252 nan 4.420 nan 0.000 0.276 112 P C -0.611 176.722 177.300 0.055 0.000 1.252 112 P CA -0.091 63.053 63.100 0.074 0.000 0.802 112 P CB 0.774 32.342 31.700 -0.221 0.000 1.035 113 T N 1.105 115.716 114.554 0.096 0.000 2.929 113 T HA 0.279 4.630 4.350 0.001 0.000 0.331 113 T C 0.263 175.006 174.700 0.072 0.000 1.120 113 T CA -0.372 61.770 62.100 0.071 0.000 0.973 113 T CB -0.122 68.796 68.868 0.082 0.000 1.036 113 T HN 0.078 nan 8.240 nan 0.000 0.502 114 V N 3.041 122.970 119.914 0.026 0.000 2.775 114 V HA 0.495 4.615 4.120 0.001 0.000 0.299 114 V C 0.444 176.562 176.094 0.040 0.000 1.062 114 V CA -0.354 61.956 62.300 0.016 0.000 1.063 114 V CB 1.258 33.049 31.823 -0.053 0.000 0.994 114 V HN 0.883 nan 8.190 nan 0.000 0.483 115 S N 3.950 119.692 115.700 0.069 0.000 2.649 115 S HA 0.524 4.994 4.470 0.001 0.000 0.274 115 S C -0.743 173.852 174.600 -0.008 0.000 1.176 115 S CA -0.374 57.844 58.200 0.030 0.000 0.988 115 S CB 1.483 64.805 63.200 0.202 0.000 1.071 115 S HN 0.698 nan 8.310 nan 0.000 0.478 116 I N 3.166 123.649 120.570 -0.144 0.000 2.412 116 I HA 0.663 4.833 4.170 0.001 0.000 0.296 116 I C -1.738 174.196 176.117 -0.305 0.000 0.987 116 I CA -0.943 60.333 61.300 -0.039 0.000 1.180 116 I CB 0.675 38.755 38.000 0.133 0.000 1.340 116 I HN 0.556 nan 8.210 nan 0.000 0.455 117 F N 7.532 127.416 119.950 -0.109 0.000 2.493 117 F HA 0.541 5.069 4.527 0.001 0.000 0.329 117 F C -2.232 173.368 175.800 -0.333 0.000 1.126 117 F CA -2.071 55.794 58.000 -0.224 0.000 0.937 117 F CB 1.465 40.335 39.000 -0.217 0.000 1.146 117 F HN 0.300 nan 8.300 nan 0.000 0.442 118 P HA 0.216 nan 4.420 nan 0.000 0.274 118 P C -2.577 174.550 177.300 -0.288 0.000 1.237 118 P CA -1.222 61.512 63.100 -0.610 0.000 0.793 118 P CB 0.160 31.391 31.700 -0.781 0.000 0.977 119 P HA 0.030 nan 4.420 nan 0.000 0.266 119 P C -0.160 177.022 177.300 -0.197 0.000 1.195 119 P CA 0.130 63.034 63.100 -0.327 0.000 0.768 119 P CB 0.158 31.507 31.700 -0.585 0.000 0.838 120 S N 0.870 116.484 115.700 -0.143 0.000 2.585 120 S HA 0.085 4.555 4.470 0.001 0.000 0.273 120 S C 1.360 175.916 174.600 -0.074 0.000 1.339 120 S CA 0.087 58.235 58.200 -0.087 0.000 1.028 120 S CB 0.430 63.589 63.200 -0.068 0.000 0.906 120 S HN 0.459 nan 8.310 nan 0.000 0.528 121 S N 1.459 117.135 115.700 -0.041 0.000 2.399 121 S HA -0.176 4.295 4.470 0.001 0.000 0.231 121 S C 1.391 175.975 174.600 -0.026 0.000 1.022 121 S CA 1.160 59.346 58.200 -0.023 0.000 0.983 121 S CB -0.759 62.437 63.200 -0.007 0.000 0.803 121 S HN 0.857 nan 8.310 nan 0.000 0.480 122 E N 1.156 121.337 120.200 -0.032 0.000 2.106 122 E HA -0.175 4.176 4.350 0.001 0.000 0.192 122 E C 2.331 178.907 176.600 -0.039 0.000 0.984 122 E CA 1.070 57.452 56.400 -0.030 0.000 0.806 122 E CB -0.196 29.487 29.700 -0.029 0.000 0.750 122 E HN 0.679 nan 8.360 nan 0.000 0.458 123 Q N 0.769 120.535 119.800 -0.058 0.000 2.083 123 Q HA -0.121 4.220 4.340 0.001 0.000 0.198 123 Q C 2.313 178.272 176.000 -0.068 0.000 0.969 123 Q CA 0.647 56.408 55.803 -0.070 0.000 0.838 123 Q CB 0.072 28.749 28.738 -0.102 0.000 0.900 123 Q HN 0.261 nan 8.270 nan 0.000 0.436 124 L N 0.102 121.283 121.223 -0.070 0.000 2.013 124 L HA -0.225 4.115 4.340 0.001 0.000 0.212 124 L C 2.331 179.190 176.870 -0.018 0.000 1.073 124 L CA 1.716 56.529 54.840 -0.045 0.000 0.753 124 L CB -0.658 41.391 42.059 -0.017 0.000 0.890 124 L HN 0.226 nan 8.230 nan 0.000 0.432 125 T N -1.377 113.168 114.554 -0.016 0.000 3.025 125 T HA -0.113 4.237 4.350 0.001 0.000 0.270 125 T C 1.805 176.498 174.700 -0.012 0.000 1.126 125 T CA 1.230 63.325 62.100 -0.009 0.000 1.105 125 T CB -0.108 68.755 68.868 -0.008 0.000 0.884 125 T HN 0.278 nan 8.240 nan 0.000 0.522 126 S N -0.251 115.436 115.700 -0.020 0.000 2.535 126 S HA 0.389 4.860 4.470 0.001 0.000 0.214 126 S C 1.862 176.451 174.600 -0.017 0.000 0.980 126 S CA 0.360 58.548 58.200 -0.020 0.000 0.907 126 S CB 0.352 63.535 63.200 -0.029 0.000 0.790 126 S HN 0.692 nan 8.310 nan 0.000 0.510 127 G N 0.834 109.625 108.800 -0.015 0.000 2.176 127 G HA2 -0.112 3.849 3.960 0.001 0.000 0.232 127 G HA3 -0.112 3.849 3.960 0.001 0.000 0.232 127 G C 0.191 175.083 174.900 -0.014 0.000 0.986 127 G CA -0.309 44.787 45.100 -0.008 0.000 0.643 127 G HN 0.845 nan 8.290 nan 0.000 0.522 128 G N -0.895 107.883 108.800 -0.036 0.000 2.600 128 G HA2 0.931 4.892 3.960 0.001 0.000 0.303 128 G HA3 0.931 4.892 3.960 0.001 0.000 0.303 128 G C -0.575 174.260 174.900 -0.109 0.000 1.253 128 G CA -0.049 45.017 45.100 -0.057 0.000 0.974 128 G HN 1.660 nan 8.290 nan 0.000 0.483 129 A N 0.077 122.804 122.820 -0.154 0.000 2.429 129 A HA 0.731 5.052 4.320 0.001 0.000 0.289 129 A C -0.556 176.852 177.584 -0.294 0.000 1.043 129 A CA -0.477 51.376 52.037 -0.306 0.000 0.722 129 A CB 1.516 20.240 19.000 -0.460 0.000 1.243 129 A HN 0.820 nan 8.150 nan 0.000 0.415 130 S N 1.262 116.782 115.700 -0.300 0.000 2.596 130 S HA 0.519 4.990 4.470 0.001 0.000 0.318 130 S C -0.319 174.113 174.600 -0.280 0.000 1.097 130 S CA -0.474 57.571 58.200 -0.258 0.000 1.080 130 S CB 1.336 64.430 63.200 -0.178 0.000 0.991 130 S HN 0.684 nan 8.310 nan 0.000 0.471 131 V N 3.984 123.704 119.914 -0.323 0.000 2.432 131 V HA 0.451 4.572 4.120 0.001 0.000 0.275 131 V C -0.019 176.026 176.094 -0.081 0.000 1.043 131 V CA -0.585 61.587 62.300 -0.215 0.000 0.925 131 V CB 1.192 32.856 31.823 -0.265 0.000 0.985 131 V HN 0.624 nan 8.190 nan 0.000 0.466 132 V N 4.101 124.047 119.914 0.054 0.000 2.513 132 V HA 0.452 4.572 4.120 0.001 0.000 0.299 132 V C -0.211 175.947 176.094 0.107 0.000 1.035 132 V CA -0.466 61.846 62.300 0.021 0.000 0.889 132 V CB 1.851 33.490 31.823 -0.306 0.000 0.988 132 V HN 1.025 nan 8.190 nan 0.000 0.440 133 c N 5.899 124.556 118.600 0.094 0.000 2.369 133 c HA 0.701 5.272 4.570 0.001 0.000 0.322 133 c C -0.651 173.410 174.090 -0.048 0.000 1.258 133 c CA -0.709 55.621 56.329 0.002 0.000 1.487 133 c CB -0.116 42.313 42.510 -0.135 0.000 2.165 133 c HN 0.796 nan 8.230 nan 0.000 0.483 134 F N 6.049 126.085 119.950 0.144 0.000 2.426 134 F HA 0.578 5.105 4.527 0.001 0.000 0.348 134 F C -0.277 175.552 175.800 0.049 0.000 1.124 134 F CA -0.851 57.204 58.000 0.092 0.000 1.008 134 F CB 1.343 40.428 39.000 0.142 0.000 1.139 134 F HN 0.254 nan 8.300 nan 0.000 0.452 135 L N 4.604 125.958 121.223 0.219 0.000 2.324 135 L HA 0.360 4.701 4.340 0.001 0.000 0.274 135 L C -0.652 176.406 176.870 0.312 0.000 1.012 135 L CA -0.324 54.595 54.840 0.131 0.000 0.859 135 L CB 0.820 42.823 42.059 -0.094 0.000 1.224 135 L HN 0.516 nan 8.230 nan 0.000 0.429 136 N N 2.635 121.490 118.700 0.258 0.000 2.384 136 N HA 0.469 5.210 4.740 0.001 0.000 0.301 136 N C -0.576 175.053 175.510 0.198 0.000 1.133 136 N CA -0.906 52.262 53.050 0.197 0.000 0.853 136 N CB 1.029 39.559 38.487 0.073 0.000 1.241 136 N HN 0.460 nan 8.380 nan 0.000 0.502 137 N N 0.551 119.276 118.700 0.042 0.000 2.756 137 N HA -0.175 4.566 4.740 0.001 0.000 0.248 137 N C -1.348 174.226 175.510 0.106 0.000 1.062 137 N CA 0.920 53.980 53.050 0.017 0.000 0.696 137 N CB -1.622 36.893 38.487 0.046 0.000 0.946 137 N HN 0.433 nan 8.380 nan 0.000 0.548 138 F N -1.703 118.319 119.950 0.119 0.000 2.575 138 F HA 0.844 5.372 4.527 0.001 0.000 0.330 138 F C -0.361 175.654 175.800 0.358 0.000 1.056 138 F CA -1.432 56.651 58.000 0.138 0.000 0.964 138 F CB 1.290 40.213 39.000 -0.129 0.000 1.258 138 F HN -0.005 nan 8.300 nan 0.000 0.484 139 Y N 1.891 122.489 120.300 0.497 0.000 2.436 139 Y HA 0.469 5.020 4.550 0.001 0.000 0.327 139 Y C -2.922 173.273 175.900 0.492 0.000 1.138 139 Y CA -2.278 56.104 58.100 0.471 0.000 1.042 139 Y CB 2.315 40.947 38.460 0.287 0.000 1.302 139 Y HN 0.514 nan 8.280 nan 0.000 0.439 140 P HA 0.066 nan 4.420 nan 0.000 0.275 140 P C -0.012 177.268 177.300 -0.035 0.000 1.270 140 P CA -0.036 62.699 63.100 -0.609 0.000 0.791 140 P CB 1.230 32.676 31.700 -0.424 0.000 1.089 141 K N -0.409 119.756 120.400 -0.391 0.000 2.097 141 K HA -0.080 4.241 4.320 0.001 0.000 0.205 141 K C 0.100 176.811 176.600 0.185 0.000 1.050 141 K CA 0.993 57.047 56.287 -0.389 0.000 0.938 141 K CB -0.284 31.636 32.500 -0.967 0.000 0.718 141 K HN 0.432 nan 8.250 nan 0.000 0.442 142 D N 1.278 121.723 120.400 0.076 0.000 2.401 142 D HA 0.071 4.712 4.640 0.001 0.000 0.254 142 D C -0.238 176.241 176.300 0.298 0.000 1.192 142 D CA 0.634 54.719 54.000 0.141 0.000 0.885 142 D CB 0.993 41.799 40.800 0.009 0.000 1.147 142 D HN 0.218 nan 8.370 nan 0.000 0.478 143 I N 1.669 122.415 120.570 0.292 0.000 2.775 143 I HA 0.168 4.338 4.170 0.001 0.000 0.295 143 I C -1.472 174.712 176.117 0.111 0.000 1.287 143 I CA -0.791 60.594 61.300 0.143 0.000 1.029 143 I CB 2.450 40.299 38.000 -0.252 0.000 1.282 143 I HN 0.114 nan 8.210 nan 0.000 0.426 144 N N 4.998 123.713 118.700 0.025 0.000 2.400 144 N HA 0.607 5.348 4.740 0.001 0.000 0.288 144 N C -1.883 173.586 175.510 -0.068 0.000 1.024 144 N CA -0.394 52.666 53.050 0.016 0.000 0.894 144 N CB 2.169 40.664 38.487 0.014 0.000 1.173 144 N HN 0.338 nan 8.380 nan 0.000 0.487 145 V N 3.733 123.600 119.914 -0.078 0.000 2.444 145 V HA 0.487 4.607 4.120 0.001 0.000 0.294 145 V C -1.078 174.926 176.094 -0.151 0.000 1.022 145 V CA -0.581 61.613 62.300 -0.176 0.000 0.850 145 V CB 0.938 32.608 31.823 -0.254 0.000 0.992 145 V HN 0.678 nan 8.190 nan 0.000 0.426 146 K N 5.410 125.699 120.400 -0.186 0.000 2.207 146 K HA 0.461 4.782 4.320 0.001 0.000 0.255 146 K C -1.558 174.929 176.600 -0.188 0.000 0.941 146 K CA -0.401 55.823 56.287 -0.104 0.000 0.825 146 K CB 2.222 34.691 32.500 -0.051 0.000 1.119 146 K HN 0.661 nan 8.250 nan 0.000 0.430 147 W N 2.407 123.706 121.300 -0.001 0.000 2.376 147 W HA 0.314 4.974 4.660 0.001 0.000 0.312 147 W C -0.221 176.287 176.519 -0.018 0.000 1.060 147 W CA -0.582 56.769 57.345 0.010 0.000 1.221 147 W CB 1.350 30.828 29.460 0.030 0.000 1.281 147 W HN 0.204 nan 8.180 nan 0.000 0.456 148 K N 4.771 125.310 120.400 0.231 0.000 2.413 148 K HA 0.484 4.804 4.320 0.001 0.000 0.257 148 K C -0.753 175.835 176.600 -0.021 0.000 0.946 148 K CA -0.624 55.703 56.287 0.066 0.000 0.823 148 K CB 1.690 34.190 32.500 0.000 0.000 1.109 148 K HN 0.360 nan 8.250 nan 0.000 0.427 149 I N 3.711 124.189 120.570 -0.153 0.000 2.306 149 I HA 0.083 4.254 4.170 0.001 0.000 0.288 149 I C -0.156 175.740 176.117 -0.369 0.000 1.036 149 I CA -0.086 60.956 61.300 -0.429 0.000 1.221 149 I CB 0.921 38.572 38.000 -0.583 0.000 1.385 149 I HN 0.752 nan 8.210 nan 0.000 0.472 150 D N 4.853 125.052 120.400 -0.335 0.000 2.946 150 D HA -0.195 4.446 4.640 0.001 0.000 0.202 150 D C 1.058 177.280 176.300 -0.129 0.000 1.068 150 D CA 1.779 55.657 54.000 -0.203 0.000 1.011 150 D CB -0.877 39.834 40.800 -0.149 0.000 1.105 150 D HN 1.052 nan 8.370 nan 0.000 0.425 151 G N -0.818 107.909 108.800 -0.121 0.000 2.227 151 G HA2 -0.110 3.851 3.960 0.001 0.000 0.168 151 G HA3 -0.110 3.851 3.960 0.001 0.000 0.168 151 G C 0.064 174.926 174.900 -0.064 0.000 1.006 151 G CA 0.585 45.639 45.100 -0.077 0.000 0.684 151 G HN 0.645 nan 8.290 nan 0.000 0.489 152 S N 0.043 115.693 115.700 -0.083 0.000 2.509 152 S HA 0.576 5.047 4.470 0.001 0.000 0.297 152 S C -0.098 174.475 174.600 -0.046 0.000 1.118 152 S CA -0.279 57.883 58.200 -0.063 0.000 1.074 152 S CB 1.623 64.775 63.200 -0.080 0.000 1.038 152 S HN 0.386 nan 8.310 nan 0.000 0.498 153 E N 2.399 122.590 120.200 -0.015 0.000 2.180 153 E HA 0.217 4.568 4.350 0.001 0.000 0.283 153 E C -0.460 176.158 176.600 0.030 0.000 1.061 153 E CA -0.545 55.867 56.400 0.020 0.000 0.861 153 E CB 0.474 30.188 29.700 0.024 0.000 1.056 153 E HN 0.337 nan 8.360 nan 0.000 0.407 154 R N 3.719 124.260 120.500 0.068 0.000 2.204 154 R HA 0.112 4.452 4.340 0.001 0.000 0.341 154 R C 0.203 176.567 176.300 0.107 0.000 1.035 154 R CA 0.242 56.377 56.100 0.058 0.000 0.887 154 R CB 0.558 30.877 30.300 0.032 0.000 1.114 154 R HN 0.664 nan 8.270 nan 0.000 0.473 155 Q N 1.928 121.773 119.800 0.074 0.000 2.392 155 Q HA 0.189 4.529 4.340 0.001 0.000 0.219 155 Q C -0.410 175.630 176.000 0.067 0.000 0.895 155 Q CA 0.213 56.069 55.803 0.088 0.000 0.929 155 Q CB 0.560 29.340 28.738 0.070 0.000 1.077 155 Q HN 0.529 nan 8.270 nan 0.000 0.532 156 N N -0.172 118.551 118.700 0.037 0.000 2.499 156 N HA 0.338 5.078 4.740 0.001 0.000 0.281 156 N C 0.132 175.643 175.510 0.000 0.000 1.098 156 N CA 0.795 53.859 53.050 0.023 0.000 0.979 156 N CB 1.450 39.947 38.487 0.017 0.000 1.121 156 N HN 0.228 nan 8.380 nan 0.000 0.466 157 G N -0.285 108.515 108.800 -0.000 0.000 2.142 157 G HA2 -0.203 3.758 3.960 0.001 0.000 0.225 157 G HA3 -0.203 3.758 3.960 0.001 0.000 0.225 157 G C -0.610 174.261 174.900 -0.048 0.000 1.015 157 G CA -0.188 44.894 45.100 -0.029 0.000 0.716 157 G HN 0.448 nan 8.290 nan 0.000 0.508 158 V N 0.747 120.667 119.914 0.011 0.000 2.398 158 V HA 0.708 4.829 4.120 0.001 0.000 0.286 158 V C 0.395 176.542 176.094 0.088 0.000 1.026 158 V CA -0.696 61.640 62.300 0.060 0.000 0.868 158 V CB 1.900 33.832 31.823 0.181 0.000 0.982 158 V HN 0.453 nan 8.190 nan 0.000 0.443 159 L N 5.518 126.796 121.223 0.092 0.000 2.318 159 L HA 0.612 4.952 4.340 0.001 0.000 0.277 159 L C -0.463 176.480 176.870 0.123 0.000 1.008 159 L CA -0.215 54.682 54.840 0.096 0.000 0.846 159 L CB 0.898 42.994 42.059 0.062 0.000 1.220 159 L HN 0.570 nan 8.230 nan 0.000 0.423 160 N N 2.306 121.093 118.700 0.144 0.000 2.487 160 N HA 0.484 5.225 4.740 0.001 0.000 0.292 160 N C -1.133 174.488 175.510 0.184 0.000 1.108 160 N CA -0.332 52.790 53.050 0.119 0.000 0.956 160 N CB 2.017 40.588 38.487 0.141 0.000 1.176 160 N HN 0.446 nan 8.380 nan 0.000 0.484 161 S N 1.244 117.017 115.700 0.120 0.000 2.614 161 S HA 0.285 4.755 4.470 0.001 0.000 0.259 161 S C -1.212 173.534 174.600 0.244 0.000 1.118 161 S CA -0.745 57.604 58.200 0.248 0.000 1.065 161 S CB 0.183 63.485 63.200 0.169 0.000 1.121 161 S HN 0.399 nan 8.310 nan 0.000 0.458 162 W N 2.794 124.163 121.300 0.115 0.000 2.141 162 W HA 0.371 5.032 4.660 0.001 0.000 0.354 162 W C 0.990 177.572 176.519 0.104 0.000 1.297 162 W CA -0.510 56.912 57.345 0.129 0.000 1.380 162 W CB 1.315 30.848 29.460 0.122 0.000 1.168 162 W HN 0.670 nan 8.180 nan 0.000 0.639 163 T N -1.689 113.085 114.554 0.368 0.000 2.937 163 T HA 0.255 4.605 4.350 0.001 0.000 0.283 163 T C -0.219 174.632 174.700 0.252 0.000 1.012 163 T CA -0.905 61.325 62.100 0.217 0.000 0.997 163 T CB 1.878 70.808 68.868 0.102 0.000 1.136 163 T HN 0.163 nan 8.240 nan 0.000 0.551 164 D N 0.629 121.114 120.400 0.143 0.000 2.358 164 D HA 0.121 4.762 4.640 0.001 0.000 0.244 164 D C 0.220 176.518 176.300 -0.004 0.000 1.163 164 D CA -0.183 53.889 54.000 0.120 0.000 0.945 164 D CB 0.770 41.606 40.800 0.061 0.000 1.152 164 D HN 0.621 nan 8.370 nan 0.000 0.451 165 Q N 0.839 120.559 119.800 -0.133 0.000 2.330 165 Q HA -0.035 4.305 4.340 0.001 0.000 0.279 165 Q C -0.625 175.227 176.000 -0.247 0.000 1.024 165 Q CA -0.178 55.325 55.803 -0.500 0.000 0.900 165 Q CB 0.638 29.074 28.738 -0.503 0.000 1.221 165 Q HN 0.221 nan 8.270 nan 0.000 0.396 166 D N 1.409 121.657 120.400 -0.254 0.000 2.383 166 D HA 0.026 4.666 4.640 0.001 0.000 0.252 166 D C 0.259 176.491 176.300 -0.113 0.000 1.166 166 D CA 0.310 54.224 54.000 -0.144 0.000 0.879 166 D CB 1.029 41.751 40.800 -0.129 0.000 1.164 166 D HN 0.538 nan 8.370 nan 0.000 0.462 167 S N 3.278 118.935 115.700 -0.071 0.000 2.440 167 S HA -0.204 4.266 4.470 0.001 0.000 0.238 167 S C 1.525 176.099 174.600 -0.045 0.000 1.010 167 S CA 1.250 59.422 58.200 -0.046 0.000 0.972 167 S CB -0.076 63.110 63.200 -0.025 0.000 0.774 167 S HN 0.670 nan 8.310 nan 0.000 0.501 168 K N 1.872 122.241 120.400 -0.052 0.000 2.102 168 K HA 0.059 4.379 4.320 0.001 0.000 0.208 168 K C 1.381 177.948 176.600 -0.055 0.000 1.027 168 K CA 1.216 57.477 56.287 -0.045 0.000 0.958 168 K CB -0.566 31.912 32.500 -0.037 0.000 0.819 168 K HN 0.261 nan 8.250 nan 0.000 0.453 169 D N 0.254 120.615 120.400 -0.065 0.000 2.323 169 D HA 0.008 4.648 4.640 0.001 0.000 0.209 169 D C -0.056 176.185 176.300 -0.097 0.000 0.973 169 D CA 0.625 54.585 54.000 -0.067 0.000 0.874 169 D CB 0.267 41.036 40.800 -0.051 0.000 0.930 169 D HN 0.256 nan 8.370 nan 0.000 0.521 170 S N -1.475 114.148 115.700 -0.128 0.000 3.482 170 S HA -0.172 4.299 4.470 0.001 0.000 0.294 170 S C 0.379 174.859 174.600 -0.200 0.000 1.244 170 S CA 0.906 58.999 58.200 -0.178 0.000 0.911 170 S CB -2.859 60.234 63.200 -0.177 0.000 1.070 170 S HN 0.858 nan 8.310 nan 0.000 0.614 171 T N -1.059 113.383 114.554 -0.186 0.000 2.940 171 T HA 0.763 5.114 4.350 0.001 0.000 0.288 171 T C -0.242 174.257 174.700 -0.335 0.000 1.033 171 T CA -0.742 61.281 62.100 -0.128 0.000 1.033 171 T CB 1.214 70.061 68.868 -0.035 0.000 1.079 171 T HN 0.176 nan 8.240 nan 0.000 0.496 172 Y N 0.105 120.230 120.300 -0.292 0.000 2.458 172 Y HA 0.662 5.213 4.550 0.001 0.000 0.322 172 Y C 0.963 176.419 175.900 -0.740 0.000 1.259 172 Y CA -0.700 57.144 58.100 -0.427 0.000 1.302 172 Y CB 1.855 40.095 38.460 -0.366 0.000 1.314 172 Y HN 0.727 nan 8.280 nan 0.000 0.509 173 S N 1.669 117.243 115.700 -0.209 0.000 2.595 173 S HA 0.689 5.159 4.470 0.001 0.000 0.281 173 S C -1.379 173.244 174.600 0.039 0.000 1.117 173 S CA -0.892 57.252 58.200 -0.093 0.000 0.873 173 S CB 1.826 64.999 63.200 -0.046 0.000 1.108 173 S HN 0.627 nan 8.310 nan 0.000 0.477 174 M N 2.516 122.170 119.600 0.090 0.000 2.421 174 M HA 0.531 5.012 4.480 0.001 0.000 0.287 174 M C -1.669 174.637 176.300 0.011 0.000 1.183 174 M CA -0.376 54.841 55.300 -0.138 0.000 0.916 174 M CB 1.982 34.261 32.600 -0.535 0.000 1.701 174 M HN 0.718 nan 8.290 nan 0.000 0.470 175 S N 2.151 117.867 115.700 0.026 0.000 2.502 175 S HA 0.715 5.186 4.470 0.001 0.000 0.304 175 S C -1.051 173.590 174.600 0.068 0.000 1.097 175 S CA -0.623 57.694 58.200 0.195 0.000 1.045 175 S CB 1.950 65.374 63.200 0.373 0.000 1.019 175 S HN 0.664 nan 8.310 nan 0.000 0.481 176 S N 1.838 117.595 115.700 0.094 0.000 2.478 176 S HA 0.701 5.172 4.470 0.001 0.000 0.312 176 S C -0.929 173.863 174.600 0.321 0.000 1.094 176 S CA -0.394 57.923 58.200 0.195 0.000 1.081 176 S CB 1.089 64.391 63.200 0.169 0.000 1.007 176 S HN 0.816 nan 8.310 nan 0.000 0.475 177 T N 5.113 119.806 114.554 0.233 0.000 2.815 177 T HA 0.423 4.774 4.350 0.001 0.000 0.289 177 T C -1.070 173.573 174.700 -0.094 0.000 1.000 177 T CA -0.386 61.758 62.100 0.073 0.000 0.958 177 T CB 0.946 69.820 68.868 0.010 0.000 0.944 177 T HN 0.491 nan 8.240 nan 0.000 0.442 178 L N 4.146 125.114 121.223 -0.426 0.000 2.272 178 L HA 0.627 4.968 4.340 0.001 0.000 0.289 178 L C -0.315 176.320 176.870 -0.392 0.000 1.032 178 L CA 0.198 54.642 54.840 -0.660 0.000 0.810 178 L CB 1.121 42.293 42.059 -1.478 0.000 1.205 178 L HN 0.529 nan 8.230 nan 0.000 0.422 179 T N 6.546 120.956 114.554 -0.240 0.000 2.791 179 T HA 0.694 5.045 4.350 0.001 0.000 0.288 179 T C -0.389 174.243 174.700 -0.112 0.000 0.999 179 T CA -0.240 61.760 62.100 -0.166 0.000 0.952 179 T CB 0.740 69.541 68.868 -0.111 0.000 0.938 179 T HN 0.395 nan 8.240 nan 0.000 0.444 180 L N 1.935 123.103 121.223 -0.091 0.000 2.216 180 L HA 0.788 5.129 4.340 0.001 0.000 0.260 180 L C 0.936 177.802 176.870 -0.006 0.000 1.036 180 L CA -1.113 53.719 54.840 -0.012 0.000 0.914 180 L CB 0.325 42.428 42.059 0.073 0.000 1.501 180 L HN 0.579 nan 8.230 nan 0.000 0.485 181 T N -3.977 110.602 114.554 0.042 0.000 2.936 181 T HA 0.339 4.690 4.350 0.001 0.000 0.282 181 T C 0.754 175.501 174.700 0.078 0.000 1.003 181 T CA -0.699 61.423 62.100 0.037 0.000 1.005 181 T CB 1.335 70.227 68.868 0.040 0.000 1.097 181 T HN 0.580 nan 8.240 nan 0.000 0.532 182 K N 0.346 120.783 120.400 0.060 0.000 2.063 182 K HA -0.196 4.124 4.320 0.001 0.000 0.208 182 K C 1.286 177.965 176.600 0.131 0.000 1.048 182 K CA 2.120 58.467 56.287 0.100 0.000 0.928 182 K CB -0.464 32.072 32.500 0.059 0.000 0.713 182 K HN 0.672 nan 8.250 nan 0.000 0.442 183 D N 0.654 121.104 120.400 0.083 0.000 2.137 183 D HA -0.198 4.443 4.640 0.001 0.000 0.193 183 D C 1.890 178.236 176.300 0.077 0.000 0.993 183 D CA 1.229 55.265 54.000 0.060 0.000 0.846 183 D CB -0.297 40.527 40.800 0.040 0.000 0.990 183 D HN 0.145 nan 8.370 nan 0.000 0.448 184 E N -0.398 119.869 120.200 0.112 0.000 2.130 184 E HA -0.217 4.133 4.350 0.001 0.000 0.196 184 E C 2.045 178.820 176.600 0.291 0.000 0.998 184 E CA 0.801 57.306 56.400 0.176 0.000 0.806 184 E CB -0.393 29.431 29.700 0.206 0.000 0.738 184 E HN 0.518 nan 8.360 nan 0.000 0.459 185 Y N 1.382 121.775 120.300 0.155 0.000 2.200 185 Y HA -0.184 4.367 4.550 0.001 0.000 0.290 185 Y C 2.152 178.151 175.900 0.165 0.000 1.137 185 Y CA 1.747 59.966 58.100 0.199 0.000 1.163 185 Y CB 0.174 38.673 38.460 0.064 0.000 0.988 185 Y HN 0.068 nan 8.280 nan 0.000 0.518 186 E N -0.116 120.114 120.200 0.051 0.000 2.153 186 E HA -0.205 4.146 4.350 0.001 0.000 0.194 186 E C 1.974 178.495 176.600 -0.133 0.000 0.988 186 E CA 0.999 57.367 56.400 -0.053 0.000 0.811 186 E CB -0.102 29.599 29.700 0.003 0.000 0.746 186 E HN 0.485 nan 8.360 nan 0.000 0.466 187 R N 0.065 120.449 120.500 -0.193 0.000 2.307 187 R HA 0.037 4.377 4.340 0.001 0.000 0.199 187 R C 0.431 176.317 176.300 -0.690 0.000 1.000 187 R CA 0.479 56.324 56.100 -0.425 0.000 1.023 187 R CB 0.094 30.081 30.300 -0.522 0.000 0.908 187 R HN 0.216 nan 8.270 nan 0.000 0.473 188 H N -1.548 117.476 119.070 -0.078 0.000 2.834 188 H HA 0.306 4.862 4.556 0.001 0.000 0.369 188 H C 0.257 175.490 175.328 -0.159 0.000 1.174 188 H CA -0.828 55.131 56.048 -0.149 0.000 1.165 188 H CB 1.603 31.214 29.762 -0.252 0.000 1.820 188 H HN -0.113 nan 8.280 nan 0.000 0.558 189 N N -0.157 118.497 118.700 -0.077 0.000 2.660 189 N HA -0.037 4.703 4.740 0.001 0.000 0.231 189 N C 0.266 175.685 175.510 -0.153 0.000 1.022 189 N CA 0.100 53.096 53.050 -0.091 0.000 1.178 189 N CB 0.299 38.739 38.487 -0.078 0.000 1.536 189 N HN 0.271 nan 8.380 nan 0.000 0.582 190 S N 0.086 115.644 115.700 -0.237 0.000 2.513 190 S HA 0.342 4.813 4.470 0.001 0.000 0.276 190 S C -1.257 173.067 174.600 -0.461 0.000 1.254 190 S CA -0.355 57.676 58.200 -0.282 0.000 1.053 190 S CB -0.152 62.942 63.200 -0.176 0.000 0.958 190 S HN 0.134 nan 8.310 nan 0.000 0.491 191 Y N 2.106 122.121 120.300 -0.474 0.000 2.393 191 Y HA 0.482 5.033 4.550 0.001 0.000 0.341 191 Y C 0.586 176.438 175.900 -0.081 0.000 0.988 191 Y CA -0.626 57.320 58.100 -0.257 0.000 1.078 191 Y CB 2.450 40.720 38.460 -0.317 0.000 1.203 191 Y HN 0.490 nan 8.280 nan 0.000 0.453 192 T N 1.779 116.461 114.554 0.212 0.000 2.912 192 T HA 0.267 4.617 4.350 0.001 0.000 0.299 192 T C -1.588 173.105 174.700 -0.013 0.000 1.052 192 T CA -0.612 61.549 62.100 0.102 0.000 0.996 192 T CB 1.311 70.180 68.868 0.002 0.000 1.070 192 T HN 0.727 nan 8.240 nan 0.000 0.465 193 c N 3.446 121.915 118.600 -0.219 0.000 2.271 193 c HA 0.591 5.161 4.570 0.001 0.000 0.323 193 c C 0.114 174.004 174.090 -0.333 0.000 1.245 193 c CA -0.453 55.526 56.329 -0.582 0.000 1.548 193 c CB -0.995 41.148 42.510 -0.613 0.000 2.214 193 c HN 0.988 nan 8.230 nan 0.000 0.477 194 E N 3.958 123.971 120.200 -0.313 0.000 2.133 194 E HA 0.650 5.000 4.350 0.001 0.000 0.274 194 E C -0.684 175.793 176.600 -0.204 0.000 0.930 194 E CA -0.237 56.046 56.400 -0.195 0.000 0.770 194 E CB 1.438 31.061 29.700 -0.129 0.000 1.104 194 E HN 0.873 nan 8.360 nan 0.000 0.403 195 A N 3.668 126.385 122.820 -0.171 0.000 2.318 195 A HA 0.507 4.827 4.320 0.001 0.000 0.317 195 A C -0.636 176.885 177.584 -0.106 0.000 1.159 195 A CA -0.617 51.316 52.037 -0.173 0.000 0.799 195 A CB 1.537 20.403 19.000 -0.223 0.000 1.194 195 A HN 0.555 nan 8.150 nan 0.000 0.479 196 T N 2.939 117.448 114.554 -0.075 0.000 2.779 196 T HA 0.589 4.939 4.350 0.001 0.000 0.280 196 T C -0.662 174.061 174.700 0.038 0.000 0.987 196 T CA -0.112 61.976 62.100 -0.021 0.000 0.966 196 T CB 0.451 69.307 68.868 -0.020 0.000 0.933 196 T HN 0.718 nan 8.240 nan 0.000 0.442 197 H N 1.789 120.808 119.070 -0.084 0.000 3.046 197 H HA 0.207 4.763 4.556 0.001 0.000 0.363 197 H C 0.620 175.929 175.328 -0.032 0.000 1.203 197 H CA -0.760 55.244 56.048 -0.075 0.000 1.169 197 H CB 1.789 31.477 29.762 -0.122 0.000 1.851 197 H HN 0.667 nan 8.280 nan 0.000 0.546 198 K N 0.538 120.729 120.400 -0.349 0.000 2.442 198 K HA -0.095 4.226 4.320 0.001 0.000 0.199 198 K C 1.024 177.560 176.600 -0.106 0.000 1.044 198 K CA 1.952 58.113 56.287 -0.210 0.000 0.941 198 K CB -0.139 32.224 32.500 -0.228 0.000 0.759 198 K HN 0.446 nan 8.250 nan 0.000 0.472 199 T N -2.489 112.040 114.554 -0.042 0.000 3.160 199 T HA 0.042 4.393 4.350 0.001 0.000 0.257 199 T C 0.585 175.331 174.700 0.076 0.000 1.147 199 T CA -0.080 62.073 62.100 0.089 0.000 1.064 199 T CB 0.168 69.184 68.868 0.247 0.000 0.949 199 T HN 0.161 nan 8.240 nan 0.000 0.526 200 S N -0.700 115.031 115.700 0.051 0.000 2.564 200 S HA 0.481 4.951 4.470 0.001 0.000 0.274 200 S C 0.893 175.501 174.600 0.014 0.000 1.124 200 S CA -0.512 57.708 58.200 0.035 0.000 0.869 200 S CB 1.734 64.956 63.200 0.036 0.000 1.105 200 S HN 0.240 nan 8.310 nan 0.000 0.472 201 T N 1.626 116.185 114.554 0.009 0.000 2.896 201 T HA 0.149 4.500 4.350 0.001 0.000 0.263 201 T C 0.514 175.212 174.700 -0.002 0.000 1.050 201 T CA 0.517 62.618 62.100 0.002 0.000 1.140 201 T CB -0.125 68.745 68.868 0.003 0.000 0.877 201 T HN 0.478 nan 8.240 nan 0.000 0.457 202 S N 1.694 117.393 115.700 -0.001 0.000 2.532 202 S HA 0.560 5.030 4.470 0.001 0.000 0.301 202 S C -2.660 171.933 174.600 -0.011 0.000 1.083 202 S CA -1.380 56.816 58.200 -0.007 0.000 1.025 202 S CB 1.659 64.854 63.200 -0.008 0.000 1.056 202 S HN 0.051 nan 8.310 nan 0.000 0.494 203 P HA 0.171 nan 4.420 nan 0.000 0.270 203 P C -0.810 176.468 177.300 -0.037 0.000 1.227 203 P CA -0.252 62.829 63.100 -0.032 0.000 0.788 203 P CB 0.309 31.984 31.700 -0.041 0.000 0.926 204 I N 1.589 122.127 120.570 -0.055 0.000 2.331 204 I HA 0.203 4.374 4.170 0.001 0.000 0.292 204 I C -0.052 176.019 176.117 -0.076 0.000 0.998 204 I CA -0.591 60.675 61.300 -0.057 0.000 1.267 204 I CB 0.907 38.866 38.000 -0.069 0.000 1.386 204 I HN 0.049 nan 8.210 nan 0.000 0.476 205 V N 4.144 124.022 119.914 -0.059 0.000 2.448 205 V HA 0.615 4.736 4.120 0.001 0.000 0.295 205 V C -0.321 175.745 176.094 -0.048 0.000 1.025 205 V CA -0.920 61.342 62.300 -0.064 0.000 0.859 205 V CB 1.854 33.648 31.823 -0.047 0.000 0.988 205 V HN 0.599 nan 8.190 nan 0.000 0.431 206 K N 2.560 122.927 120.400 -0.054 0.000 2.502 206 K HA 0.759 5.079 4.320 0.001 0.000 0.254 206 K C -0.622 175.997 176.600 0.032 0.000 0.947 206 K CA 0.048 56.324 56.287 -0.019 0.000 0.834 206 K CB 1.871 34.348 32.500 -0.038 0.000 1.112 206 K HN 0.970 nan 8.250 nan 0.000 0.427 207 S N 2.405 118.144 115.700 0.065 0.000 2.671 207 S HA 0.796 5.266 4.470 0.001 0.000 0.299 207 S C -1.335 173.391 174.600 0.209 0.000 1.116 207 S CA -0.874 57.390 58.200 0.107 0.000 0.912 207 S CB 1.001 64.217 63.200 0.027 0.000 1.130 207 S HN 0.484 nan 8.310 nan 0.000 0.501 208 F N -0.089 119.924 119.950 0.105 0.000 2.622 208 F HA 0.632 5.160 4.527 0.001 0.000 0.318 208 F C -1.413 174.478 175.800 0.152 0.000 1.135 208 F CA -0.887 57.172 58.000 0.098 0.000 1.015 208 F CB 0.620 39.669 39.000 0.082 0.000 1.275 208 F HN 0.548 nan 8.300 nan 0.000 0.457 209 N N 3.299 122.021 118.700 0.037 0.000 2.456 209 N HA 0.402 5.143 4.740 0.001 0.000 0.288 209 N C -0.118 175.478 175.510 0.144 0.000 1.059 209 N CA -0.709 52.316 53.050 -0.041 0.000 0.946 209 N CB 1.366 39.852 38.487 -0.002 0.000 1.150 209 N HN 0.862 nan 8.380 nan 0.000 0.479 210 R N 0.000 120.562 120.500 0.103 0.000 2.786 210 R HA 0.000 4.341 4.340 0.001 0.000 0.208 210 R CA 0.000 56.228 56.100 0.213 0.000 0.921 210 R CB 0.000 30.307 30.300 0.012 0.000 0.687 210 R HN 0.000 nan 8.270 nan 0.000 0.535