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 2cex_1_C DATA FIRST_RESID 2 DATA SEQUENCE DYDLKFGMNA GTSSNEYKAA EMFAKEVKEK XXXXIEISLY PSSQLGDDRA DATA SEQUENCE MLKQLKDGSL DFTFAESARF QLFYPEAAVF ALPYVISNYN VAQKALFDTE DATA SEQUENCE FGKDLIKKMD KDLGVTLLSQ AYNGTRQTTS NRAINSIADM KGLKLRVPNA DATA SEQUENCE ATNLAYAKYV GASPTPMAFS EVYLALQTNA VDGQENPLAA VQAQKFYEVQ DATA SEQUENCE KFLAMTNHIL NDQLYLVSNE TYKELPEDLQ KVVKDAAENA AKYHTKLFVD DATA SEQUENCE GEKDLVTFFE KQGVKITHPD LVPFKESMKP YYAEFVKQTG QKGESALKQI DATA SEQUENCE EAIN 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 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.452 176.300 0.254 0.000 2.045 2 D CA 0.000 54.067 54.000 0.112 0.000 0.868 2 D CB 0.000 40.802 40.800 0.004 0.000 0.688 3 Y N 1.619 121.937 120.300 0.029 0.000 2.798 3 Y HA -0.086 4.464 4.550 -0.000 0.000 0.088 3 Y C -0.949 174.987 175.900 0.060 0.000 1.901 3 Y CA 0.488 58.614 58.100 0.044 0.000 1.157 3 Y CB -1.070 37.419 38.460 0.049 0.000 1.804 3 Y HN 0.126 nan 8.280 nan 0.000 0.304 4 D N 4.206 124.688 120.400 0.138 0.000 2.428 4 D HA 0.411 5.050 4.640 -0.001 0.000 0.221 4 D C -0.300 176.102 176.300 0.169 0.000 1.123 4 D CA -0.252 53.829 54.000 0.134 0.000 0.869 4 D CB 1.029 41.882 40.800 0.088 0.000 1.032 4 D HN 0.102 nan 8.370 nan 0.000 0.506 5 L N 1.961 123.316 121.223 0.220 0.000 2.334 5 L HA 0.347 4.687 4.340 -0.001 0.000 0.273 5 L C 0.387 177.464 176.870 0.344 0.000 1.013 5 L CA -0.791 54.224 54.840 0.293 0.000 0.816 5 L CB 1.690 44.000 42.059 0.419 0.000 1.278 5 L HN -0.089 nan 8.230 nan 0.000 0.431 6 K N 2.644 123.263 120.400 0.365 0.000 2.270 6 K HA 0.583 4.902 4.320 -0.001 0.000 0.255 6 K C -1.101 175.803 176.600 0.507 0.000 0.936 6 K CA -0.475 56.072 56.287 0.432 0.000 0.809 6 K CB 2.043 34.718 32.500 0.290 0.000 1.131 6 K HN 0.451 nan 8.250 nan 0.000 0.427 7 F N 1.067 121.244 119.950 0.379 0.000 2.445 7 F HA 0.572 5.098 4.527 -0.001 0.000 0.348 7 F C 0.577 176.512 175.800 0.224 0.000 1.125 7 F CA -0.621 57.547 58.000 0.280 0.000 0.983 7 F CB 1.265 40.349 39.000 0.140 0.000 1.198 7 F HN 0.780 nan 8.300 nan 0.000 0.436 8 G N 7.026 116.099 108.800 0.455 0.000 2.371 8 G HA2 0.646 4.606 3.960 -0.001 0.000 0.326 8 G HA3 0.646 4.606 3.960 -0.001 0.000 0.326 8 G C -1.190 173.918 174.900 0.346 0.000 1.127 8 G CA -0.754 44.562 45.100 0.361 0.000 0.885 8 G HN 0.724 nan 8.290 nan 0.000 0.477 9 M N 0.746 120.536 119.600 0.316 0.000 2.471 9 M HA 0.402 4.881 4.480 -0.001 0.000 0.284 9 M C -0.715 175.722 176.300 0.228 0.000 1.203 9 M CA -1.079 54.413 55.300 0.321 0.000 0.915 9 M CB 1.793 34.645 32.600 0.419 0.000 1.734 9 M HN 0.211 nan 8.290 nan 0.000 0.485 10 N N 0.817 119.634 118.700 0.195 0.000 2.270 10 N HA 0.131 4.871 4.740 -0.001 0.000 0.181 10 N C 0.653 176.224 175.510 0.101 0.000 1.016 10 N CA 1.048 54.169 53.050 0.119 0.000 0.870 10 N CB -0.157 38.378 38.487 0.081 0.000 0.979 10 N HN 0.798 nan 8.380 nan 0.000 0.431 11 A N 0.523 123.426 122.820 0.137 0.000 2.445 11 A HA 0.530 4.849 4.320 -0.001 0.000 0.242 11 A C 1.063 178.674 177.584 0.045 0.000 1.075 11 A CA 0.027 52.121 52.037 0.094 0.000 0.777 11 A CB -0.047 19.032 19.000 0.131 0.000 1.013 11 A HN 0.218 nan 8.150 nan 0.000 0.493 12 G N -0.408 108.371 108.800 -0.035 0.000 2.563 12 G HA2 0.374 4.333 3.960 -0.001 0.000 0.283 12 G HA3 0.374 4.333 3.960 -0.001 0.000 0.283 12 G C 1.117 175.796 174.900 -0.367 0.000 1.309 12 G CA 0.457 45.468 45.100 -0.149 0.000 1.022 12 G HN 1.282 nan 8.290 nan 0.000 0.501 13 T N -3.183 111.016 114.554 -0.591 0.000 3.113 13 T HA -0.002 4.347 4.350 -0.001 0.000 0.263 13 T C 1.896 176.300 174.700 -0.493 0.000 1.143 13 T CA 1.475 62.895 62.100 -1.133 0.000 1.090 13 T CB 0.108 68.471 68.868 -0.841 0.000 0.922 13 T HN 0.208 nan 8.240 nan 0.000 0.521 14 S N 1.266 116.812 115.700 -0.257 0.000 2.556 14 S HA 0.278 4.747 4.470 -0.001 0.000 0.216 14 S C 0.943 175.484 174.600 -0.098 0.000 0.970 14 S CA -0.157 57.966 58.200 -0.130 0.000 0.912 14 S CB -0.116 63.015 63.200 -0.115 0.000 0.790 14 S HN 0.839 nan 8.310 nan 0.000 0.504 15 S N 1.339 116.991 115.700 -0.079 0.000 2.632 15 S HA 0.333 4.802 4.470 -0.001 0.000 0.267 15 S C 0.882 175.421 174.600 -0.101 0.000 1.276 15 S CA -0.663 57.491 58.200 -0.077 0.000 0.998 15 S CB 0.495 63.683 63.200 -0.021 0.000 0.953 15 S HN 0.199 nan 8.310 nan 0.000 0.547 16 N N 1.428 119.968 118.700 -0.266 0.000 2.142 16 N HA -0.066 4.673 4.740 -0.001 0.000 0.186 16 N C 1.488 176.799 175.510 -0.333 0.000 1.023 16 N CA 1.407 54.220 53.050 -0.396 0.000 0.852 16 N CB -0.780 37.199 38.487 -0.848 0.000 0.998 16 N HN 0.748 nan 8.380 nan 0.000 0.424 17 E N 0.256 120.302 120.200 -0.257 0.000 2.065 17 E HA -0.231 4.118 4.350 -0.001 0.000 0.201 17 E C 1.766 178.395 176.600 0.048 0.000 1.016 17 E CA 1.322 57.583 56.400 -0.231 0.000 0.818 17 E CB -0.459 29.197 29.700 -0.073 0.000 0.749 17 E HN 0.447 nan 8.360 nan 0.000 0.453 18 Y N 1.110 121.384 120.300 -0.044 0.000 2.145 18 Y HA -0.200 4.350 4.550 -0.001 0.000 0.286 18 Y C 2.204 178.082 175.900 -0.037 0.000 1.145 18 Y CA 1.844 59.921 58.100 -0.039 0.000 1.148 18 Y CB -0.041 38.394 38.460 -0.042 0.000 0.981 18 Y HN -0.121 nan 8.280 nan 0.000 0.507 19 K N -0.341 120.097 120.400 0.062 0.000 2.063 19 K HA -0.207 4.112 4.320 -0.001 0.000 0.208 19 K C 2.181 178.854 176.600 0.122 0.000 1.048 19 K CA 1.281 57.595 56.287 0.046 0.000 0.928 19 K CB -0.334 32.194 32.500 0.046 0.000 0.713 19 K HN 0.413 nan 8.250 nan 0.000 0.442 20 A N 0.637 123.516 122.820 0.099 0.000 1.874 20 A HA 0.015 4.335 4.320 -0.001 0.000 0.214 20 A C 2.267 180.009 177.584 0.264 0.000 1.189 20 A CA 1.434 53.645 52.037 0.289 0.000 0.615 20 A CB -0.700 18.424 19.000 0.207 0.000 0.830 20 A HN 0.389 nan 8.150 nan 0.000 0.443 21 A N -0.337 122.569 122.820 0.143 0.000 2.024 21 A HA -0.212 4.108 4.320 -0.001 0.000 0.220 21 A C 1.939 179.428 177.584 -0.159 0.000 1.164 21 A CA 1.885 53.862 52.037 -0.101 0.000 0.643 21 A CB -0.478 18.135 19.000 -0.644 0.000 0.806 21 A HN 0.668 nan 8.150 nan 0.000 0.451 22 E N -1.203 118.865 120.200 -0.220 0.000 2.285 22 E HA -0.049 4.301 4.350 -0.001 0.000 0.194 22 E C 1.877 178.407 176.600 -0.117 0.000 0.997 22 E CA 0.734 56.978 56.400 -0.260 0.000 0.845 22 E CB -0.106 29.377 29.700 -0.361 0.000 0.782 22 E HN 0.710 nan 8.360 nan 0.000 0.491 23 M N -0.195 119.394 119.600 -0.020 0.000 2.357 23 M HA -0.026 4.453 4.480 -0.001 0.000 0.266 23 M C 1.759 178.068 176.300 0.016 0.000 1.095 23 M CA 0.595 55.874 55.300 -0.033 0.000 1.156 23 M CB -0.077 32.482 32.600 -0.067 0.000 1.365 23 M HN 0.153 nan 8.290 nan 0.000 0.447 24 F N 1.941 121.849 119.950 -0.070 0.000 2.027 24 F HA -0.241 4.285 4.527 -0.002 0.000 0.297 24 F C 2.330 178.068 175.800 -0.102 0.000 1.129 24 F CA 2.297 60.251 58.000 -0.078 0.000 1.195 24 F CB -1.088 37.893 39.000 -0.030 0.000 0.960 24 F HN 0.222 nan 8.300 nan 0.000 0.485 25 A N 0.191 122.839 122.820 -0.288 0.000 1.903 25 A HA -0.273 4.046 4.320 -0.001 0.000 0.219 25 A C 2.340 179.773 177.584 -0.252 0.000 1.191 25 A CA 3.387 55.218 52.037 -0.345 0.000 0.638 25 A CB -1.609 17.270 19.000 -0.202 0.000 0.823 25 A HN 0.551 nan 8.150 nan 0.000 0.451 26 K N -0.142 120.152 120.400 -0.176 0.000 2.155 26 K HA -0.041 4.279 4.320 -0.001 0.000 0.203 26 K C 1.884 178.407 176.600 -0.128 0.000 1.052 26 K CA 1.718 57.926 56.287 -0.132 0.000 0.948 26 K CB -0.672 31.763 32.500 -0.108 0.000 0.728 26 K HN 0.799 nan 8.250 nan 0.000 0.448 27 E N 0.366 120.482 120.200 -0.141 0.000 2.028 27 E HA -0.126 4.223 4.350 -0.001 0.000 0.191 27 E C 1.879 178.396 176.600 -0.138 0.000 0.988 27 E CA 1.363 57.692 56.400 -0.119 0.000 0.799 27 E CB -0.148 29.497 29.700 -0.091 0.000 0.755 27 E HN 0.186 nan 8.360 nan 0.000 0.447 28 V N 1.783 121.562 119.914 -0.226 0.000 2.794 28 V HA -0.211 3.908 4.120 -0.001 0.000 0.260 28 V C 1.156 177.166 176.094 -0.140 0.000 1.103 28 V CA 1.442 63.608 62.300 -0.224 0.000 1.125 28 V CB -0.674 30.906 31.823 -0.405 0.000 0.702 28 V HN 0.205 nan 8.190 nan 0.000 0.494 29 K N 1.230 121.558 120.400 -0.120 0.000 1.981 29 K HA -0.015 4.304 4.320 -0.001 0.000 0.220 29 K C 0.438 177.003 176.600 -0.058 0.000 1.176 29 K CA 0.053 56.296 56.287 -0.074 0.000 1.181 29 K CB -0.082 32.380 32.500 -0.064 0.000 1.218 29 K HN 0.279 nan 8.250 nan 0.000 0.260 30 E N 1.700 121.868 120.200 -0.053 0.000 2.496 30 E HA 0.060 4.409 4.350 -0.001 0.000 0.200 30 E C -0.091 176.493 176.600 -0.027 0.000 1.016 30 E CA -0.131 56.246 56.400 -0.039 0.000 0.962 30 E CB 0.008 29.683 29.700 -0.042 0.000 1.071 30 E HN 0.272 nan 8.360 nan 0.000 0.457 37 E N 2.815 123.056 120.200 0.067 0.000 2.534 37 E HA 0.345 4.694 4.350 -0.001 0.000 0.264 37 E C -0.427 176.212 176.600 0.066 0.000 0.981 37 E CA 0.729 57.146 56.400 0.028 0.000 0.948 37 E CB 0.547 30.263 29.700 0.027 0.000 0.934 37 E HN 0.469 nan 8.360 nan 0.000 0.459 38 I N 1.690 122.273 120.570 0.021 0.000 2.418 38 I HA 0.391 4.560 4.170 -0.001 0.000 0.287 38 I C 0.333 176.487 176.117 0.061 0.000 1.008 38 I CA -0.849 60.504 61.300 0.089 0.000 1.104 38 I CB 2.034 40.044 38.000 0.015 0.000 1.264 38 I HN 0.566 nan 8.210 nan 0.000 0.438 39 S N 6.905 122.677 115.700 0.119 0.000 2.608 39 S HA 0.806 5.276 4.470 -0.001 0.000 0.291 39 S C -0.673 173.928 174.600 0.002 0.000 1.146 39 S CA -0.827 57.382 58.200 0.015 0.000 1.043 39 S CB 1.670 64.874 63.200 0.006 0.000 1.037 39 S HN 0.503 nan 8.310 nan 0.000 0.520 40 L N 1.990 123.097 121.223 -0.194 0.000 2.341 40 L HA 0.448 4.787 4.340 -0.001 0.000 0.278 40 L C -1.418 175.297 176.870 -0.258 0.000 1.005 40 L CA -0.752 54.039 54.840 -0.081 0.000 0.818 40 L CB 1.090 43.093 42.059 -0.093 0.000 1.259 40 L HN 0.756 nan 8.230 nan 0.000 0.418 41 Y N 3.939 124.366 120.300 0.212 0.000 2.854 41 Y HA 0.316 4.865 4.550 -0.001 0.000 0.330 41 Y C -2.125 173.876 175.900 0.169 0.000 1.037 41 Y CA -1.906 56.296 58.100 0.169 0.000 1.263 41 Y CB 0.627 39.172 38.460 0.141 0.000 1.120 41 Y HN 0.383 nan 8.280 nan 0.000 0.532 42 P HA 0.145 nan 4.420 nan 0.000 0.306 42 P C -0.016 177.347 177.300 0.105 0.000 1.309 42 P CA -0.544 62.655 63.100 0.164 0.000 0.759 42 P CB 1.064 32.797 31.700 0.056 0.000 1.314 43 S N -1.420 114.316 115.700 0.059 0.000 3.491 43 S HA -0.169 4.300 4.470 -0.001 0.000 0.371 43 S C 0.514 175.153 174.600 0.065 0.000 0.980 43 S CA 1.164 59.388 58.200 0.040 0.000 1.204 43 S CB -2.443 60.757 63.200 0.001 0.000 0.915 43 S HN 0.551 nan 8.310 nan 0.000 0.482 44 S N -1.262 114.493 115.700 0.092 0.000 3.473 44 S HA -0.318 4.152 4.470 -0.001 0.000 0.339 44 S C 1.329 175.979 174.600 0.084 0.000 1.148 44 S CA 1.323 59.574 58.200 0.085 0.000 0.969 44 S CB -1.031 62.202 63.200 0.056 0.000 0.936 44 S HN 0.833 nan 8.310 nan 0.000 0.530 45 Q N -0.197 119.672 119.800 0.115 0.000 2.197 45 Q HA -0.076 4.263 4.340 -0.001 0.000 0.207 45 Q C 1.841 177.891 176.000 0.084 0.000 0.984 45 Q CA 1.459 57.333 55.803 0.118 0.000 0.869 45 Q CB -0.160 28.696 28.738 0.197 0.000 0.906 45 Q HN 0.711 nan 8.270 nan 0.000 0.426 46 L N -1.151 120.121 121.223 0.081 0.000 2.592 46 L HA 0.252 4.592 4.340 -0.001 0.000 0.227 46 L C 0.870 177.751 176.870 0.019 0.000 1.127 46 L CA 0.153 55.003 54.840 0.018 0.000 0.884 46 L CB 0.303 42.359 42.059 -0.004 0.000 1.065 46 L HN 0.261 nan 8.230 nan 0.000 0.457 47 G N 0.177 108.999 108.800 0.037 0.000 2.315 47 G HA2 -0.101 3.859 3.960 -0.001 0.000 0.296 47 G HA3 -0.101 3.859 3.960 -0.001 0.000 0.296 47 G C -1.582 173.339 174.900 0.035 0.000 1.289 47 G CA -0.282 44.834 45.100 0.027 0.000 0.996 47 G HN 0.073 nan 8.290 nan 0.000 0.487 48 D N -0.554 119.859 120.400 0.022 0.000 2.433 48 D HA 0.332 4.971 4.640 -0.001 0.000 0.255 48 D C 1.078 177.391 176.300 0.021 0.000 1.226 48 D CA 0.471 54.482 54.000 0.019 0.000 1.015 48 D CB 0.654 41.455 40.800 0.002 0.000 1.091 48 D HN 0.438 nan 8.370 nan 0.000 0.527 49 D N 0.010 120.418 120.400 0.013 0.000 2.144 49 D HA -0.195 4.444 4.640 -0.001 0.000 0.200 49 D C 1.795 178.092 176.300 -0.005 0.000 0.978 49 D CA 1.055 55.062 54.000 0.012 0.000 0.833 49 D CB -0.314 40.483 40.800 -0.005 0.000 0.961 49 D HN 0.416 nan 8.370 nan 0.000 0.470 50 R N 0.881 121.370 120.500 -0.017 0.000 2.066 50 R HA 0.119 4.459 4.340 -0.001 0.000 0.232 50 R C 2.658 178.969 176.300 0.018 0.000 1.131 50 R CA 1.309 57.407 56.100 -0.003 0.000 0.955 50 R CB -0.606 29.677 30.300 -0.029 0.000 0.851 50 R HN 0.230 nan 8.270 nan 0.000 0.432 51 A N 1.662 124.488 122.820 0.009 0.000 1.884 51 A HA -0.246 4.074 4.320 -0.001 0.000 0.219 51 A C 2.265 179.856 177.584 0.011 0.000 1.197 51 A CA 1.916 53.960 52.037 0.011 0.000 0.637 51 A CB -0.607 18.397 19.000 0.007 0.000 0.827 51 A HN 0.227 nan 8.150 nan 0.000 0.450 52 M N -1.574 118.034 119.600 0.014 0.000 2.159 52 M HA -0.106 4.373 4.480 -0.001 0.000 0.263 52 M C 2.118 178.418 176.300 0.001 0.000 1.063 52 M CA 1.193 56.500 55.300 0.011 0.000 1.110 52 M CB -0.339 32.279 32.600 0.031 0.000 1.374 52 M HN 0.439 nan 8.290 nan 0.000 0.411 53 L N 0.376 121.605 121.223 0.010 0.000 2.191 53 L HA -0.160 4.179 4.340 -0.001 0.000 0.212 53 L C 1.939 178.814 176.870 0.009 0.000 1.103 53 L CA 1.914 56.763 54.840 0.015 0.000 0.769 53 L CB -0.415 41.665 42.059 0.035 0.000 0.908 53 L HN 0.030 nan 8.230 nan 0.000 0.438 54 K N -1.159 119.250 120.400 0.014 0.000 2.276 54 K HA 0.107 4.426 4.320 -0.001 0.000 0.198 54 K C 1.962 178.556 176.600 -0.010 0.000 1.052 54 K CA 0.561 56.852 56.287 0.006 0.000 0.984 54 K CB -0.056 32.459 32.500 0.026 0.000 0.836 54 K HN 0.341 nan 8.250 nan 0.000 0.490 55 Q N 0.138 119.930 119.800 -0.013 0.000 2.197 55 Q HA -0.217 4.122 4.340 -0.001 0.000 0.211 55 Q C 1.460 177.436 176.000 -0.040 0.000 0.993 55 Q CA 1.480 57.267 55.803 -0.026 0.000 0.883 55 Q CB -0.263 28.459 28.738 -0.028 0.000 0.916 55 Q HN 0.104 nan 8.270 nan 0.000 0.418 56 L N 0.509 121.703 121.223 -0.047 0.000 2.044 56 L HA -0.156 4.184 4.340 -0.001 0.000 0.205 56 L C 2.279 179.116 176.870 -0.055 0.000 1.075 56 L CA 1.677 56.475 54.840 -0.070 0.000 0.747 56 L CB -0.730 41.279 42.059 -0.084 0.000 0.903 56 L HN 0.054 nan 8.230 nan 0.000 0.435 57 K N 0.763 121.138 120.400 -0.041 0.000 2.071 57 K HA -0.247 4.072 4.320 -0.001 0.000 0.217 57 K C 0.518 177.101 176.600 -0.029 0.000 1.054 57 K CA 2.259 58.525 56.287 -0.036 0.000 0.937 57 K CB -0.346 32.137 32.500 -0.029 0.000 0.719 57 K HN 0.588 nan 8.250 nan 0.000 0.454 58 D N -2.597 117.787 120.400 -0.026 0.000 2.755 58 D HA 0.258 4.898 4.640 -0.001 0.000 0.257 58 D C 0.705 176.990 176.300 -0.026 0.000 1.291 58 D CA 0.177 54.164 54.000 -0.021 0.000 0.836 58 D CB 0.496 41.288 40.800 -0.015 0.000 1.059 58 D HN 0.344 nan 8.370 nan 0.000 0.486 59 G N 0.871 109.651 108.800 -0.034 0.000 2.228 59 G HA2 -0.442 3.517 3.960 -0.001 0.000 0.270 59 G HA3 -0.442 3.517 3.960 -0.001 0.000 0.270 59 G C 1.425 176.302 174.900 -0.037 0.000 0.976 59 G CA 1.003 46.081 45.100 -0.037 0.000 0.636 59 G HN 0.737 nan 8.290 nan 0.000 0.542 60 S N -1.342 114.336 115.700 -0.036 0.000 2.481 60 S HA 0.420 4.890 4.470 -0.001 0.000 0.231 60 S C 0.852 175.426 174.600 -0.044 0.000 0.996 60 S CA 1.326 59.504 58.200 -0.037 0.000 0.942 60 S CB 0.240 63.419 63.200 -0.035 0.000 0.768 60 S HN 1.250 nan 8.310 nan 0.000 0.520 61 L N 0.720 121.913 121.223 -0.051 0.000 2.354 61 L HA 0.565 4.904 4.340 -0.001 0.000 0.269 61 L C -0.145 176.666 176.870 -0.098 0.000 1.005 61 L CA -0.308 54.501 54.840 -0.052 0.000 0.819 61 L CB 1.922 43.954 42.059 -0.045 0.000 1.311 61 L HN -0.130 nan 8.230 nan 0.000 0.423 62 D N 2.490 122.825 120.400 -0.108 0.000 2.269 62 D HA 0.115 4.754 4.640 -0.001 0.000 0.220 62 D C -0.378 175.529 176.300 -0.655 0.000 0.962 62 D CA 1.465 55.265 54.000 -0.332 0.000 0.884 62 D CB 0.354 41.007 40.800 -0.245 0.000 1.023 62 D HN 0.260 nan 8.370 nan 0.000 0.484 63 F N -0.400 119.418 119.950 -0.220 0.000 2.576 63 F HA 0.492 5.018 4.527 -0.002 0.000 0.313 63 F C 0.372 175.695 175.800 -0.795 0.000 1.078 63 F CA -0.655 56.990 58.000 -0.590 0.000 0.921 63 F CB 2.577 40.996 39.000 -0.968 0.000 1.232 63 F HN -0.390 nan 8.300 nan 0.000 0.459 64 T N 0.801 114.972 114.554 -0.638 0.000 2.739 64 T HA 0.585 4.934 4.350 -0.001 0.000 0.303 64 T C -1.754 172.711 174.700 -0.391 0.000 1.389 64 T CA -0.551 61.244 62.100 -0.508 0.000 1.001 64 T CB 0.694 69.483 68.868 -0.131 0.000 1.436 64 T HN 0.189 nan 8.240 nan 0.000 0.500 65 F N 1.595 121.580 119.950 0.058 0.000 2.379 65 F HA 0.821 5.347 4.527 -0.002 0.000 0.332 65 F C 0.823 176.618 175.800 -0.009 0.000 1.096 65 F CA -0.618 57.393 58.000 0.018 0.000 1.105 65 F CB 1.461 40.492 39.000 0.052 0.000 1.189 65 F HN 0.731 nan 8.300 nan 0.000 0.515 66 A N 1.667 124.621 122.820 0.223 0.000 2.594 66 A HA 0.661 4.980 4.320 -0.001 0.000 0.291 66 A C -1.113 176.487 177.584 0.027 0.000 1.105 66 A CA -0.925 51.151 52.037 0.065 0.000 0.694 66 A CB 1.366 20.366 19.000 0.001 0.000 1.291 66 A HN 0.587 nan 8.150 nan 0.000 0.410 67 E N 0.714 120.875 120.200 -0.064 0.000 2.301 67 E HA 0.297 4.647 4.350 -0.001 0.000 0.275 67 E C 0.375 176.970 176.600 -0.007 0.000 1.030 67 E CA -0.316 56.038 56.400 -0.077 0.000 0.852 67 E CB 1.423 31.060 29.700 -0.104 0.000 1.060 67 E HN 0.524 nan 8.360 nan 0.000 0.401 68 S N 1.778 117.414 115.700 -0.107 0.000 2.383 68 S HA -0.191 4.278 4.470 -0.001 0.000 0.229 68 S C 1.775 176.329 174.600 -0.077 0.000 1.030 68 S CA 1.385 59.435 58.200 -0.250 0.000 1.002 68 S CB -0.054 62.440 63.200 -1.176 0.000 0.829 68 S HN 0.675 nan 8.310 nan 0.000 0.467 69 A N 1.528 124.312 122.820 -0.060 0.000 1.969 69 A HA -0.030 4.290 4.320 -0.001 0.000 0.218 69 A C 2.012 179.659 177.584 0.105 0.000 1.169 69 A CA 1.382 53.498 52.037 0.132 0.000 0.635 69 A CB -0.455 18.619 19.000 0.124 0.000 0.810 69 A HN 0.299 nan 8.150 nan 0.000 0.445 70 R N -0.532 119.951 120.500 -0.029 0.000 2.200 70 R HA -0.087 4.252 4.340 -0.001 0.000 0.234 70 R C 1.023 177.203 176.300 -0.199 0.000 1.127 70 R CA 1.302 57.302 56.100 -0.168 0.000 0.989 70 R CB -1.051 29.072 30.300 -0.296 0.000 0.869 70 R HN 0.522 nan 8.270 nan 0.000 0.459 71 F N 1.167 121.194 119.950 0.129 0.000 2.699 71 F HA -0.046 4.481 4.527 -0.000 0.000 0.298 71 F C 2.114 178.054 175.800 0.232 0.000 1.154 71 F CA 0.920 59.093 58.000 0.287 0.000 1.457 71 F CB -0.418 38.774 39.000 0.319 0.000 1.106 71 F HN 0.245 nan 8.300 nan 0.000 0.585 72 Q N 0.671 120.638 119.800 0.278 0.000 2.248 72 Q HA -0.216 4.123 4.340 -0.001 0.000 0.208 72 Q C 1.750 177.742 176.000 -0.013 0.000 0.984 72 Q CA 1.715 57.631 55.803 0.188 0.000 0.875 72 Q CB -0.867 27.977 28.738 0.176 0.000 0.910 72 Q HN 0.485 nan 8.270 nan 0.000 0.433 73 L N -0.682 120.402 121.223 -0.231 0.000 2.189 73 L HA -0.148 4.191 4.340 -0.001 0.000 0.214 73 L C 1.460 177.911 176.870 -0.699 0.000 1.097 73 L CA 1.250 55.761 54.840 -0.548 0.000 0.764 73 L CB -0.262 41.252 42.059 -0.910 0.000 0.900 73 L HN 0.264 nan 8.230 nan 0.000 0.436 74 F N -2.821 117.004 119.950 -0.208 0.000 2.592 74 F HA 0.130 4.657 4.527 -0.001 0.000 0.280 74 F C 0.104 175.544 175.800 -0.600 0.000 1.083 74 F CA -0.524 57.170 58.000 -0.510 0.000 1.365 74 F CB 0.163 38.629 39.000 -0.890 0.000 1.100 74 F HN -0.204 nan 8.300 nan 0.000 0.633 75 Y N 0.323 120.825 120.300 0.336 0.000 2.526 75 Y HA 0.421 4.971 4.550 -0.000 0.000 0.328 75 Y C -2.112 173.929 175.900 0.234 0.000 0.995 75 Y CA -3.819 54.436 58.100 0.258 0.000 1.304 75 Y CB 0.241 38.866 38.460 0.275 0.000 1.096 75 Y HN -0.171 nan 8.280 nan 0.000 0.499 76 P HA -0.262 nan 4.420 nan 0.000 0.217 76 P C 1.476 178.934 177.300 0.263 0.000 1.151 76 P CA 1.995 65.208 63.100 0.190 0.000 0.849 76 P CB 0.385 32.144 31.700 0.099 0.000 0.787 77 E N -0.048 120.312 120.200 0.267 0.000 2.265 77 E HA -0.153 4.196 4.350 -0.001 0.000 0.196 77 E C 1.546 178.375 176.600 0.381 0.000 0.996 77 E CA 1.492 58.062 56.400 0.284 0.000 0.832 77 E CB -0.981 28.820 29.700 0.168 0.000 0.756 77 E HN 0.186 nan 8.360 nan 0.000 0.491 78 A N 1.139 124.267 122.820 0.513 0.000 2.235 78 A HA 0.369 4.688 4.320 -0.001 0.000 0.208 78 A C 2.204 180.116 177.584 0.545 0.000 1.172 78 A CA 0.700 53.152 52.037 0.692 0.000 0.786 78 A CB -0.295 19.133 19.000 0.714 0.000 0.804 78 A HN 0.346 nan 8.150 nan 0.000 0.479 79 A N -0.666 122.374 122.820 0.366 0.000 2.239 79 A HA 0.147 4.467 4.320 -0.001 0.000 0.209 79 A C 1.943 179.533 177.584 0.010 0.000 1.171 79 A CA 1.099 53.272 52.037 0.228 0.000 0.768 79 A CB -0.601 18.549 19.000 0.250 0.000 0.790 79 A HN 0.575 nan 8.150 nan 0.000 0.478 80 V N -1.224 118.629 119.914 -0.101 0.000 2.427 80 V HA -0.184 3.935 4.120 -0.001 0.000 0.248 80 V C 2.045 177.991 176.094 -0.246 0.000 1.051 80 V CA 1.953 64.000 62.300 -0.421 0.000 1.048 80 V CB -0.732 30.801 31.823 -0.485 0.000 0.666 80 V HN 0.580 nan 8.190 nan 0.000 0.456 81 F N 0.896 120.829 119.950 -0.028 0.000 2.250 81 F HA -0.081 4.445 4.527 -0.002 0.000 0.301 81 F C 2.151 177.941 175.800 -0.017 0.000 1.077 81 F CA 1.528 59.538 58.000 0.016 0.000 1.348 81 F CB -0.504 38.552 39.000 0.094 0.000 1.040 81 F HN 0.290 nan 8.300 nan 0.000 0.509 82 A N -0.865 122.049 122.820 0.155 0.000 2.390 82 A HA 0.321 4.640 4.320 -0.001 0.000 0.232 82 A C 0.647 178.259 177.584 0.047 0.000 1.233 82 A CA -0.262 51.829 52.037 0.090 0.000 0.907 82 A CB -0.317 18.745 19.000 0.103 0.000 0.967 82 A HN 0.124 nan 8.150 nan 0.000 0.512 83 L N 1.486 122.688 121.223 -0.035 0.000 2.380 83 L HA 0.277 4.616 4.340 -0.001 0.000 0.273 83 L C -2.421 174.502 176.870 0.088 0.000 1.138 83 L CA -1.966 52.875 54.840 0.002 0.000 0.832 83 L CB 0.934 42.826 42.059 -0.278 0.000 1.124 83 L HN 0.035 nan 8.230 nan 0.000 0.454 84 P HA 0.097 nan 4.420 nan 0.000 0.271 84 P C -0.760 176.723 177.300 0.305 0.000 1.220 84 P CA 0.114 63.324 63.100 0.182 0.000 0.768 84 P CB 0.283 32.177 31.700 0.323 0.000 0.848 85 Y N -0.170 120.255 120.300 0.209 0.000 4.929 85 Y HA -0.290 4.259 4.550 -0.001 0.000 0.253 85 Y C 1.652 177.627 175.900 0.125 0.000 0.946 85 Y CA 0.718 58.936 58.100 0.195 0.000 1.905 85 Y CB -2.624 35.997 38.460 0.269 0.000 1.400 85 Y HN 0.110 nan 8.280 nan 0.000 0.531 86 V N 0.008 119.983 119.914 0.103 0.000 2.302 86 V HA -0.142 3.977 4.120 -0.001 0.000 0.243 86 V C 1.430 177.502 176.094 -0.036 0.000 1.036 86 V CA 1.420 63.679 62.300 -0.070 0.000 1.020 86 V CB -0.141 31.511 31.823 -0.285 0.000 0.657 86 V HN 0.186 nan 8.190 nan 0.000 0.453 87 I N 1.740 122.298 120.570 -0.020 0.000 2.227 87 I HA 0.128 4.298 4.170 -0.001 0.000 0.297 87 I C 1.506 177.653 176.117 0.049 0.000 1.173 87 I CA 0.414 61.727 61.300 0.021 0.000 1.356 87 I CB -0.130 37.913 38.000 0.072 0.000 1.485 87 I HN 0.217 nan 8.210 nan 0.000 0.604 88 S N 5.131 120.870 115.700 0.065 0.000 2.382 88 S HA -0.126 4.343 4.470 -0.001 0.000 0.228 88 S C 0.738 175.387 174.600 0.082 0.000 1.027 88 S CA 1.234 59.492 58.200 0.095 0.000 0.991 88 S CB -0.243 63.017 63.200 0.100 0.000 0.823 88 S HN 0.857 nan 8.310 nan 0.000 0.469 89 N N -1.596 117.151 118.700 0.078 0.000 3.243 89 N HA 0.232 4.971 4.740 -0.001 0.000 0.280 89 N C -0.062 175.527 175.510 0.132 0.000 1.545 89 N CA -0.868 52.236 53.050 0.091 0.000 0.854 89 N CB -0.097 38.426 38.487 0.059 0.000 1.612 89 N HN -0.113 nan 8.380 nan 0.000 0.577 90 Y N 0.271 120.562 120.300 -0.014 0.000 2.333 90 Y HA -0.037 4.513 4.550 -0.001 0.000 0.290 90 Y C 1.911 177.831 175.900 0.032 0.000 1.144 90 Y CA 1.968 60.074 58.100 0.011 0.000 1.228 90 Y CB -0.541 37.824 38.460 -0.159 0.000 0.985 90 Y HN 0.783 nan 8.280 nan 0.000 0.542 91 N N -0.169 118.472 118.700 -0.099 0.000 2.084 91 N HA -0.184 4.556 4.740 -0.001 0.000 0.190 91 N C 1.728 177.178 175.510 -0.100 0.000 1.030 91 N CA 2.104 55.069 53.050 -0.142 0.000 0.849 91 N CB -0.581 37.876 38.487 -0.050 0.000 1.012 91 N HN 0.183 nan 8.380 nan 0.000 0.423 92 V N 0.781 120.676 119.914 -0.031 0.000 2.332 92 V HA -0.235 3.885 4.120 -0.001 0.000 0.248 92 V C 2.429 178.532 176.094 0.014 0.000 1.055 92 V CA 1.909 64.207 62.300 -0.003 0.000 1.038 92 V CB -1.324 30.510 31.823 0.018 0.000 0.651 92 V HN 0.532 nan 8.190 nan 0.000 0.450 93 A N -0.989 121.849 122.820 0.031 0.000 2.024 93 A HA -0.274 4.046 4.320 -0.001 0.000 0.220 93 A C 2.190 179.818 177.584 0.073 0.000 1.164 93 A CA 1.923 54.034 52.037 0.123 0.000 0.643 93 A CB -0.353 18.769 19.000 0.204 0.000 0.806 93 A HN 0.676 nan 8.150 nan 0.000 0.451 94 Q N -0.575 119.170 119.800 -0.091 0.000 2.089 94 Q HA -0.065 4.274 4.340 -0.001 0.000 0.195 94 Q C 1.943 178.031 176.000 0.146 0.000 0.963 94 Q CA 1.002 56.812 55.803 0.012 0.000 0.834 94 Q CB -0.154 28.488 28.738 -0.160 0.000 0.906 94 Q HN 0.508 nan 8.270 nan 0.000 0.452 95 K N 1.146 121.583 120.400 0.061 0.000 2.002 95 K HA -0.116 4.203 4.320 -0.001 0.000 0.209 95 K C 2.220 178.863 176.600 0.072 0.000 1.048 95 K CA 1.164 57.493 56.287 0.070 0.000 0.930 95 K CB -0.582 31.934 32.500 0.027 0.000 0.714 95 K HN 0.152 nan 8.250 nan 0.000 0.438 96 A N 1.863 124.719 122.820 0.060 0.000 1.923 96 A HA -0.250 4.069 4.320 -0.001 0.000 0.222 96 A C 2.227 179.870 177.584 0.098 0.000 1.258 96 A CA 2.184 54.257 52.037 0.059 0.000 0.670 96 A CB -0.764 18.254 19.000 0.029 0.000 0.834 96 A HN 0.275 nan 8.150 nan 0.000 0.470 97 L N -2.927 118.345 121.223 0.080 0.000 2.145 97 L HA 0.229 4.569 4.340 -0.001 0.000 0.201 97 L C 1.973 178.599 176.870 -0.406 0.000 1.075 97 L CA 1.697 56.423 54.840 -0.190 0.000 0.773 97 L CB -0.389 41.410 42.059 -0.432 0.000 0.936 97 L HN 0.329 nan 8.230 nan 0.000 0.451 98 F N -0.927 119.026 119.950 0.004 0.000 2.656 98 F HA 0.129 4.656 4.527 -0.001 0.000 0.291 98 F C 1.458 177.248 175.800 -0.016 0.000 1.122 98 F CA 0.273 58.261 58.000 -0.019 0.000 1.427 98 F CB -0.125 38.862 39.000 -0.021 0.000 1.125 98 F HN 0.098 nan 8.300 nan 0.000 0.583 99 D N -1.145 119.337 120.400 0.136 0.000 2.398 99 D HA 0.070 4.710 4.640 -0.001 0.000 0.210 99 D C 0.737 177.069 176.300 0.053 0.000 1.094 99 D CA 0.509 54.560 54.000 0.086 0.000 0.839 99 D CB 0.137 40.981 40.800 0.075 0.000 0.963 99 D HN 0.120 nan 8.370 nan 0.000 0.506 100 T N -1.988 112.594 114.554 0.047 0.000 2.943 100 T HA 0.368 4.717 4.350 -0.001 0.000 0.284 100 T C 0.981 175.704 174.700 0.038 0.000 1.015 100 T CA -0.617 61.519 62.100 0.060 0.000 1.042 100 T CB 2.555 71.499 68.868 0.127 0.000 1.055 100 T HN -0.314 nan 8.240 nan 0.000 0.500 101 E N 0.115 120.348 120.200 0.055 0.000 2.285 101 E HA 0.032 4.382 4.350 -0.001 0.000 0.194 101 E C 1.319 177.944 176.600 0.042 0.000 0.997 101 E CA 0.394 56.811 56.400 0.029 0.000 0.845 101 E CB -0.479 29.239 29.700 0.030 0.000 0.782 101 E HN 0.703 nan 8.360 nan 0.000 0.491 102 F N -0.126 119.795 119.950 -0.048 0.000 2.102 102 F HA 0.049 4.576 4.527 -0.001 0.000 0.298 102 F C 1.919 177.688 175.800 -0.051 0.000 1.105 102 F CA 2.100 60.068 58.000 -0.053 0.000 1.239 102 F CB -0.764 38.201 39.000 -0.059 0.000 0.991 102 F HN 0.038 nan 8.300 nan 0.000 0.474 103 G N 0.308 108.815 108.800 -0.488 0.000 2.402 103 G HA2 -0.212 3.747 3.960 -0.001 0.000 0.216 103 G HA3 -0.212 3.747 3.960 -0.001 0.000 0.216 103 G C 1.691 176.350 174.900 -0.401 0.000 1.162 103 G CA 0.730 45.483 45.100 -0.578 0.000 0.777 103 G HN 0.388 nan 8.290 nan 0.000 0.539 104 K N 0.159 120.420 120.400 -0.232 0.000 2.097 104 K HA -0.052 4.268 4.320 -0.001 0.000 0.205 104 K C 2.125 178.617 176.600 -0.182 0.000 1.050 104 K CA 1.263 57.455 56.287 -0.160 0.000 0.938 104 K CB -0.151 32.308 32.500 -0.068 0.000 0.718 104 K HN 0.274 nan 8.250 nan 0.000 0.442 105 D N 0.871 121.158 120.400 -0.188 0.000 2.117 105 D HA -0.176 4.463 4.640 -0.001 0.000 0.197 105 D C 1.776 177.900 176.300 -0.292 0.000 0.987 105 D CA 0.707 54.592 54.000 -0.192 0.000 0.829 105 D CB 0.047 40.765 40.800 -0.137 0.000 0.961 105 D HN 0.024 nan 8.370 nan 0.000 0.460 106 L N 0.315 121.292 121.223 -0.409 0.000 2.046 106 L HA -0.026 4.314 4.340 -0.001 0.000 0.208 106 L C 2.103 178.727 176.870 -0.410 0.000 1.077 106 L CA 1.464 56.020 54.840 -0.473 0.000 0.747 106 L CB -0.502 41.206 42.059 -0.584 0.000 0.896 106 L HN 0.189 nan 8.230 nan 0.000 0.432 107 I N -0.560 119.791 120.570 -0.365 0.000 2.264 107 I HA -0.328 3.841 4.170 -0.001 0.000 0.248 107 I C 2.465 178.452 176.117 -0.216 0.000 1.111 107 I CA 1.387 62.510 61.300 -0.296 0.000 1.382 107 I CB -0.446 37.413 38.000 -0.235 0.000 1.060 107 I HN 0.311 nan 8.210 nan 0.000 0.418 108 K N 1.065 121.352 120.400 -0.188 0.000 2.002 108 K HA -0.194 4.125 4.320 -0.001 0.000 0.209 108 K C 2.130 178.637 176.600 -0.155 0.000 1.048 108 K CA 1.466 57.668 56.287 -0.142 0.000 0.930 108 K CB -0.188 32.242 32.500 -0.117 0.000 0.714 108 K HN 0.244 nan 8.250 nan 0.000 0.438 109 K N 0.612 120.878 120.400 -0.222 0.000 2.089 109 K HA -0.169 4.151 4.320 -0.001 0.000 0.210 109 K C 2.147 178.677 176.600 -0.117 0.000 1.048 109 K CA 1.860 58.013 56.287 -0.223 0.000 0.926 109 K CB -0.164 32.001 32.500 -0.559 0.000 0.714 109 K HN 0.146 nan 8.250 nan 0.000 0.448 110 M N 0.349 119.840 119.600 -0.181 0.000 2.213 110 M HA -0.198 4.281 4.480 -0.001 0.000 0.263 110 M C 1.875 178.104 176.300 -0.117 0.000 1.062 110 M CA 1.655 56.850 55.300 -0.176 0.000 1.105 110 M CB -0.231 32.173 32.600 -0.327 0.000 1.385 110 M HN 0.201 nan 8.290 nan 0.000 0.417 111 D N 0.157 120.492 120.400 -0.109 0.000 2.106 111 D HA -0.121 4.518 4.640 -0.001 0.000 0.203 111 D C 1.956 178.227 176.300 -0.050 0.000 0.977 111 D CA 1.169 55.127 54.000 -0.070 0.000 0.844 111 D CB 0.260 41.024 40.800 -0.059 0.000 1.002 111 D HN -0.024 nan 8.370 nan 0.000 0.461 112 K N 0.352 120.722 120.400 -0.050 0.000 2.031 112 K HA -0.036 4.284 4.320 -0.001 0.000 0.205 112 K C 1.680 178.268 176.600 -0.019 0.000 1.049 112 K CA 1.166 57.434 56.287 -0.031 0.000 0.939 112 K CB -0.366 32.114 32.500 -0.032 0.000 0.717 112 K HN 0.327 nan 8.250 nan 0.000 0.438 113 D N 0.634 121.028 120.400 -0.009 0.000 2.162 113 D HA -0.010 4.629 4.640 -0.001 0.000 0.205 113 D C 1.971 178.245 176.300 -0.044 0.000 0.964 113 D CA 0.772 54.778 54.000 0.010 0.000 0.847 113 D CB -0.017 40.845 40.800 0.102 0.000 0.988 113 D HN 0.091 nan 8.370 nan 0.000 0.480 114 L N -0.552 120.625 121.223 -0.078 0.000 2.554 114 L HA 0.291 4.630 4.340 -0.001 0.000 0.225 114 L C 1.282 178.102 176.870 -0.084 0.000 1.104 114 L CA 0.313 55.070 54.840 -0.138 0.000 0.866 114 L CB 0.075 42.008 42.059 -0.210 0.000 1.047 114 L HN 0.099 nan 8.230 nan 0.000 0.468 115 G N 1.565 110.330 108.800 -0.059 0.000 2.160 115 G HA2 -0.245 3.714 3.960 -0.001 0.000 0.251 115 G HA3 -0.245 3.714 3.960 -0.001 0.000 0.251 115 G C 0.178 175.048 174.900 -0.050 0.000 1.008 115 G CA 0.340 45.413 45.100 -0.045 0.000 0.724 115 G HN 0.287 nan 8.290 nan 0.000 0.514 116 V N -3.070 116.809 119.914 -0.058 0.000 2.715 116 V HA 0.933 5.052 4.120 -0.001 0.000 0.310 116 V C 0.199 176.241 176.094 -0.087 0.000 1.054 116 V CA -0.430 61.830 62.300 -0.067 0.000 0.928 116 V CB 2.060 33.863 31.823 -0.034 0.000 1.007 116 V HN 0.275 nan 8.190 nan 0.000 0.437 117 T N 5.009 119.490 114.554 -0.122 0.000 2.859 117 T HA 0.592 4.941 4.350 -0.001 0.000 0.281 117 T C -0.673 173.940 174.700 -0.146 0.000 1.005 117 T CA -0.227 61.778 62.100 -0.158 0.000 1.025 117 T CB 1.299 70.019 68.868 -0.246 0.000 0.977 117 T HN 0.807 nan 8.240 nan 0.000 0.458 118 L N 5.108 126.269 121.223 -0.102 0.000 2.259 118 L HA 0.418 4.757 4.340 -0.001 0.000 0.288 118 L C 0.443 177.317 176.870 0.007 0.000 1.051 118 L CA 0.030 54.851 54.840 -0.031 0.000 0.824 118 L CB -0.240 41.796 42.059 -0.038 0.000 1.206 118 L HN 0.715 nan 8.230 nan 0.000 0.429 119 L N 2.901 124.138 121.223 0.022 0.000 2.127 119 L HA 0.197 4.536 4.340 -0.001 0.000 0.203 119 L C 0.751 177.671 176.870 0.084 0.000 1.080 119 L CA 0.836 55.690 54.840 0.023 0.000 0.768 119 L CB -0.260 41.815 42.059 0.026 0.000 0.924 119 L HN 0.839 nan 8.230 nan 0.000 0.444 120 S N -2.181 113.620 115.700 0.169 0.000 2.636 120 S HA 0.327 4.796 4.470 -0.001 0.000 0.266 120 S C -1.226 173.582 174.600 0.347 0.000 1.147 120 S CA -0.907 57.416 58.200 0.205 0.000 0.815 120 S CB 2.264 65.478 63.200 0.024 0.000 1.119 120 S HN 0.097 nan 8.310 nan 0.000 0.470 121 Q N 0.297 120.306 119.800 0.347 0.000 2.304 121 Q HA 0.699 5.038 4.340 -0.001 0.000 0.270 121 Q C -1.388 174.802 176.000 0.317 0.000 1.035 121 Q CA -0.867 55.145 55.803 0.347 0.000 0.781 121 Q CB 1.965 30.965 28.738 0.437 0.000 1.261 121 Q HN 1.140 nan 8.270 nan 0.000 0.444 122 A N 3.095 126.014 122.820 0.165 0.000 2.380 122 A HA 0.473 4.793 4.320 -0.001 0.000 0.315 122 A C -1.756 175.686 177.584 -0.238 0.000 1.101 122 A CA -0.562 51.447 52.037 -0.046 0.000 0.771 122 A CB 0.882 19.626 19.000 -0.427 0.000 1.287 122 A HN 0.769 nan 8.150 nan 0.000 0.436 123 Y N 1.243 121.129 120.300 -0.689 0.000 2.442 123 Y HA 0.300 4.849 4.550 -0.001 0.000 0.330 123 Y C 0.496 175.983 175.900 -0.687 0.000 1.129 123 Y CA 0.258 57.800 58.100 -0.930 0.000 1.365 123 Y CB 0.645 38.364 38.460 -1.236 0.000 1.233 123 Y HN 0.712 nan 8.280 nan 0.000 0.529 124 N N 3.526 121.451 118.700 -1.292 0.000 2.433 124 N HA 0.367 5.107 4.740 -0.001 0.000 0.270 124 N C -0.768 173.788 175.510 -1.590 0.000 1.354 124 N CA 0.585 52.635 53.050 -1.668 0.000 0.889 124 N CB 0.312 38.222 38.487 -0.962 0.000 1.285 124 N HN 1.057 nan 8.380 nan 0.000 0.503 125 G N -0.151 107.616 108.800 -1.723 0.000 2.705 125 G HA2 -0.162 3.797 3.960 -0.001 0.000 0.686 125 G HA3 -0.162 3.797 3.960 -0.001 0.000 0.686 125 G C -0.806 173.846 174.900 -0.414 0.000 1.285 125 G CA -0.642 43.982 45.100 -0.794 0.000 0.800 125 G HN 0.126 nan 8.290 nan 0.000 0.611 126 T N 2.184 116.669 114.554 -0.115 0.000 2.829 126 T HA 0.615 4.965 4.350 -0.001 0.000 0.280 126 T C 0.648 175.276 174.700 -0.120 0.000 0.999 126 T CA -0.757 61.296 62.100 -0.079 0.000 0.983 126 T CB 1.318 70.209 68.868 0.038 0.000 0.968 126 T HN 0.700 nan 8.240 nan 0.000 0.446 127 R N 2.544 122.884 120.500 -0.266 0.000 2.491 127 R HA 0.351 4.690 4.340 -0.001 0.000 0.283 127 R C 0.105 176.205 176.300 -0.333 0.000 1.072 127 R CA -0.419 55.493 56.100 -0.313 0.000 1.048 127 R CB 0.399 30.412 30.300 -0.478 0.000 0.983 127 R HN 0.501 nan 8.270 nan 0.000 0.450 128 Q N 0.740 120.564 119.800 0.040 0.000 2.495 128 Q HA 0.341 4.681 4.340 -0.001 0.000 0.287 128 Q C -0.932 175.226 176.000 0.263 0.000 1.078 128 Q CA -0.715 55.198 55.803 0.183 0.000 0.793 128 Q CB 2.474 31.291 28.738 0.131 0.000 1.459 128 Q HN 0.495 nan 8.270 nan 0.000 0.422 129 T N 1.457 116.140 114.554 0.216 0.000 2.788 129 T HA 0.382 4.731 4.350 -0.001 0.000 0.296 129 T C 0.151 174.918 174.700 0.112 0.000 1.009 129 T CA -0.574 61.628 62.100 0.170 0.000 0.949 129 T CB 0.587 69.569 68.868 0.190 0.000 0.946 129 T HN 0.630 nan 8.240 nan 0.000 0.453 130 T N 0.862 115.459 114.554 0.071 0.000 2.904 130 T HA 0.703 5.052 4.350 -0.001 0.000 0.290 130 T C 0.221 174.942 174.700 0.034 0.000 1.018 130 T CA -0.650 61.471 62.100 0.035 0.000 1.075 130 T CB 0.943 69.792 68.868 -0.032 0.000 0.986 130 T HN 0.678 nan 8.240 nan 0.000 0.523 131 S N 0.843 116.589 115.700 0.077 0.000 2.615 131 S HA 0.401 4.870 4.470 -0.001 0.000 0.269 131 S C 0.253 174.956 174.600 0.171 0.000 1.161 131 S CA -0.638 57.612 58.200 0.083 0.000 0.817 131 S CB 1.225 64.471 63.200 0.076 0.000 1.131 131 S HN 0.832 nan 8.310 nan 0.000 0.467 132 N N 0.174 118.953 118.700 0.131 0.000 2.353 132 N HA 0.096 4.835 4.740 -0.001 0.000 0.185 132 N C 0.329 176.027 175.510 0.314 0.000 1.098 132 N CA -0.118 53.034 53.050 0.171 0.000 0.872 132 N CB -0.273 38.242 38.487 0.046 0.000 0.970 132 N HN 0.863 nan 8.380 nan 0.000 0.467 133 R N -1.389 119.214 120.500 0.170 0.000 2.855 133 R HA 0.795 5.134 4.340 -0.001 0.000 0.266 133 R C -1.281 174.603 176.300 -0.694 0.000 1.034 133 R CA -0.960 55.036 56.100 -0.174 0.000 0.944 133 R CB 0.932 31.163 30.300 -0.114 0.000 1.219 133 R HN -0.082 nan 8.270 nan 0.000 0.474 134 A N 1.556 123.705 122.820 -1.120 0.000 2.340 134 A HA 0.481 4.800 4.320 -0.001 0.000 0.268 134 A C -0.071 177.304 177.584 -0.348 0.000 1.100 134 A CA -0.799 50.656 52.037 -0.970 0.000 0.803 134 A CB 0.132 18.630 19.000 -0.835 0.000 1.043 134 A HN 0.630 nan 8.150 nan 0.000 0.488 135 I N 2.524 122.994 120.570 -0.167 0.000 2.377 135 I HA 0.155 4.325 4.170 -0.001 0.000 0.282 135 I C 0.263 176.393 176.117 0.021 0.000 1.091 135 I CA -0.018 61.272 61.300 -0.017 0.000 1.207 135 I CB 0.415 38.461 38.000 0.076 0.000 1.429 135 I HN 0.792 nan 8.210 nan 0.000 0.491 136 N N 2.400 121.105 118.700 0.008 0.000 2.392 136 N HA 0.022 4.761 4.740 -0.001 0.000 0.177 136 N C 0.107 175.670 175.510 0.089 0.000 1.066 136 N CA 0.124 53.196 53.050 0.037 0.000 0.895 136 N CB 0.381 38.871 38.487 0.005 0.000 0.988 136 N HN 0.643 nan 8.380 nan 0.000 0.457 137 S N -1.448 114.323 115.700 0.119 0.000 2.655 137 S HA 0.238 4.707 4.470 -0.001 0.000 0.266 137 S C 0.237 174.933 174.600 0.160 0.000 1.149 137 S CA -0.867 57.437 58.200 0.172 0.000 0.818 137 S CB 0.513 63.762 63.200 0.081 0.000 1.130 137 S HN -0.013 nan 8.310 nan 0.000 0.476 138 I N 0.901 121.480 120.570 0.016 0.000 2.830 138 I HA 0.018 4.187 4.170 -0.001 0.000 0.263 138 I C 2.356 178.344 176.117 -0.214 0.000 1.230 138 I CA 1.154 62.232 61.300 -0.371 0.000 1.480 138 I CB -0.527 37.026 38.000 -0.745 0.000 1.095 138 I HN 0.844 nan 8.210 nan 0.000 0.455 139 A N 0.189 122.945 122.820 -0.108 0.000 2.019 139 A HA -0.215 4.105 4.320 -0.001 0.000 0.219 139 A C 1.788 179.325 177.584 -0.078 0.000 1.164 139 A CA 1.788 53.773 52.037 -0.088 0.000 0.644 139 A CB -0.424 18.542 19.000 -0.056 0.000 0.805 139 A HN 0.441 nan 8.150 nan 0.000 0.449 140 D N -0.613 119.753 120.400 -0.056 0.000 2.317 140 D HA -0.045 4.595 4.640 -0.001 0.000 0.211 140 D C 1.700 177.965 176.300 -0.057 0.000 0.966 140 D CA 0.574 54.544 54.000 -0.050 0.000 0.876 140 D CB -0.164 40.615 40.800 -0.034 0.000 0.927 140 D HN 0.301 nan 8.370 nan 0.000 0.519 141 M N 0.523 120.077 119.600 -0.077 0.000 2.319 141 M HA -0.035 4.444 4.480 -0.001 0.000 0.265 141 M C 1.043 177.276 176.300 -0.112 0.000 1.068 141 M CA 0.504 55.748 55.300 -0.093 0.000 1.118 141 M CB -0.690 31.816 32.600 -0.158 0.000 1.395 141 M HN -0.155 nan 8.290 nan 0.000 0.435 142 K N 0.856 121.187 120.400 -0.115 0.000 2.472 142 K HA 0.155 4.474 4.320 -0.001 0.000 0.280 142 K C 0.888 177.438 176.600 -0.084 0.000 1.028 142 K CA 0.933 57.158 56.287 -0.104 0.000 1.045 142 K CB 0.062 32.505 32.500 -0.095 0.000 0.902 142 K HN 0.538 nan 8.250 nan 0.000 0.478 143 G N 3.035 111.786 108.800 -0.083 0.000 2.157 143 G HA2 -0.246 3.714 3.960 -0.001 0.000 0.248 143 G HA3 -0.246 3.714 3.960 -0.001 0.000 0.248 143 G C -0.381 174.480 174.900 -0.066 0.000 0.979 143 G CA -0.065 44.993 45.100 -0.069 0.000 0.650 143 G HN 0.508 nan 8.290 nan 0.000 0.529 144 L N 1.724 122.903 121.223 -0.073 0.000 2.268 144 L HA 0.464 4.803 4.340 -0.001 0.000 0.289 144 L C 0.727 177.557 176.870 -0.068 0.000 1.064 144 L CA -0.633 54.169 54.840 -0.064 0.000 0.824 144 L CB 0.519 42.541 42.059 -0.061 0.000 1.202 144 L HN 0.128 nan 8.230 nan 0.000 0.433 145 K N 5.393 125.758 120.400 -0.059 0.000 2.245 145 K HA 0.116 4.436 4.320 -0.001 0.000 0.281 145 K C -0.752 175.813 176.600 -0.058 0.000 1.079 145 K CA -0.287 55.965 56.287 -0.058 0.000 1.000 145 K CB 0.169 32.639 32.500 -0.051 0.000 1.038 145 K HN 0.336 nan 8.250 nan 0.000 0.430 146 L N 3.968 125.155 121.223 -0.060 0.000 2.257 146 L HA 0.202 4.541 4.340 -0.001 0.000 0.290 146 L C -0.023 176.829 176.870 -0.029 0.000 1.044 146 L CA -0.469 54.343 54.840 -0.047 0.000 0.810 146 L CB 0.820 42.844 42.059 -0.059 0.000 1.193 146 L HN 0.381 nan 8.230 nan 0.000 0.425 147 R N 4.849 125.333 120.500 -0.026 0.000 2.340 147 R HA 0.651 4.991 4.340 -0.001 0.000 0.300 147 R C -1.280 175.046 176.300 0.044 0.000 1.069 147 R CA -0.308 55.791 56.100 -0.001 0.000 0.984 147 R CB 0.797 31.085 30.300 -0.020 0.000 1.003 147 R HN 0.428 nan 8.270 nan 0.000 0.459 148 V N 1.067 121.018 119.914 0.061 0.000 3.078 148 V HA 0.739 4.858 4.120 -0.001 0.000 0.311 148 V C -2.541 173.604 176.094 0.085 0.000 1.138 148 V CA -2.876 59.477 62.300 0.089 0.000 1.007 148 V CB 1.793 33.668 31.823 0.087 0.000 1.045 148 V HN 0.810 nan 8.190 nan 0.000 0.432 149 P HA 0.181 nan 4.420 nan 0.000 0.271 149 P C -0.714 176.614 177.300 0.047 0.000 1.233 149 P CA 0.006 63.137 63.100 0.053 0.000 0.789 149 P CB 0.267 31.981 31.700 0.023 0.000 0.951 150 N N -0.011 118.710 118.700 0.035 0.000 3.188 150 N HA 0.419 5.158 4.740 -0.001 0.000 0.279 150 N C -1.278 174.250 175.510 0.031 0.000 1.213 150 N CA -0.155 52.915 53.050 0.032 0.000 1.138 150 N CB -0.836 37.668 38.487 0.029 0.000 1.417 150 N HN 0.397 nan 8.380 nan 0.000 0.526 151 A N 0.554 123.399 122.820 0.042 0.000 2.486 151 A HA 0.719 5.038 4.320 -0.001 0.000 0.300 151 A C 0.805 178.432 177.584 0.072 0.000 1.048 151 A CA -0.383 51.685 52.037 0.051 0.000 0.696 151 A CB 0.912 19.938 19.000 0.044 0.000 1.278 151 A HN 0.379 nan 8.150 nan 0.000 0.405 152 A N 1.081 123.959 122.820 0.098 0.000 1.902 152 A HA -0.053 4.266 4.320 -0.001 0.000 0.217 152 A C 2.149 179.802 177.584 0.115 0.000 1.181 152 A CA 2.909 55.023 52.037 0.129 0.000 0.623 152 A CB -0.925 18.197 19.000 0.203 0.000 0.818 152 A HN 1.234 nan 8.150 nan 0.000 0.443 153 T N -0.123 114.528 114.554 0.161 0.000 2.777 153 T HA -0.135 4.214 4.350 -0.001 0.000 0.266 153 T C 1.842 176.615 174.700 0.121 0.000 1.040 153 T CA 1.701 63.903 62.100 0.170 0.000 1.141 153 T CB -0.569 68.418 68.868 0.198 0.000 0.868 153 T HN 0.616 nan 8.240 nan 0.000 0.444 154 N N 0.855 119.630 118.700 0.124 0.000 2.142 154 N HA -0.052 4.687 4.740 -0.001 0.000 0.186 154 N C 1.826 177.417 175.510 0.136 0.000 1.023 154 N CA 0.913 54.062 53.050 0.165 0.000 0.852 154 N CB -0.348 38.217 38.487 0.131 0.000 0.998 154 N HN 0.266 nan 8.380 nan 0.000 0.424 155 L N 1.744 123.000 121.223 0.056 0.000 2.012 155 L HA -0.134 4.205 4.340 -0.001 0.000 0.210 155 L C 2.555 179.388 176.870 -0.062 0.000 1.073 155 L CA 1.344 56.182 54.840 -0.004 0.000 0.748 155 L CB -1.319 40.737 42.059 -0.005 0.000 0.891 155 L HN 0.111 nan 8.230 nan 0.000 0.431 156 A N -1.367 121.383 122.820 -0.117 0.000 1.851 156 A HA -0.321 3.999 4.320 -0.001 0.000 0.216 156 A C 2.310 179.930 177.584 0.060 0.000 1.195 156 A CA 1.870 53.787 52.037 -0.200 0.000 0.622 156 A CB -1.234 17.145 19.000 -1.035 0.000 0.831 156 A HN 0.498 nan 8.150 nan 0.000 0.444 157 Y N 0.891 121.192 120.300 0.002 0.000 2.030 157 Y HA -0.307 4.242 4.550 -0.001 0.000 0.272 157 Y C 2.621 178.546 175.900 0.043 0.000 1.185 157 Y CA 1.954 60.102 58.100 0.080 0.000 1.120 157 Y CB -0.920 37.571 38.460 0.051 0.000 0.955 157 Y HN 0.304 nan 8.280 nan 0.000 0.495 158 A N 0.063 122.664 122.820 -0.366 0.000 1.930 158 A HA -0.172 4.147 4.320 -0.001 0.000 0.217 158 A C 2.360 179.742 177.584 -0.336 0.000 1.175 158 A CA 1.788 53.545 52.037 -0.468 0.000 0.627 158 A CB -0.790 18.072 19.000 -0.231 0.000 0.815 158 A HN 0.594 nan 8.150 nan 0.000 0.443 159 K N -1.680 118.549 120.400 -0.284 0.000 2.025 159 K HA -0.159 4.160 4.320 -0.001 0.000 0.207 159 K C 1.675 178.002 176.600 -0.456 0.000 1.049 159 K CA 1.701 57.758 56.287 -0.383 0.000 0.933 159 K CB -0.334 31.869 32.500 -0.494 0.000 0.714 159 K HN 0.478 nan 8.250 nan 0.000 0.438 160 Y N 0.333 120.534 120.300 -0.166 0.000 2.420 160 Y HA -0.069 4.481 4.550 -0.001 0.000 0.292 160 Y C 1.978 177.778 175.900 -0.167 0.000 1.119 160 Y CA 0.764 58.785 58.100 -0.132 0.000 1.229 160 Y CB 0.067 38.478 38.460 -0.081 0.000 1.026 160 Y HN 0.020 nan 8.280 nan 0.000 0.554 161 V N -2.809 117.037 119.914 -0.113 0.000 3.305 161 V HA 0.287 4.406 4.120 -0.001 0.000 0.269 161 V C 1.626 177.557 176.094 -0.272 0.000 1.157 161 V CA 1.206 63.360 62.300 -0.244 0.000 1.157 161 V CB -0.683 30.971 31.823 -0.281 0.000 0.772 161 V HN 0.487 nan 8.190 nan 0.000 0.498 162 G N -0.916 107.747 108.800 -0.227 0.000 2.179 162 G HA2 -0.010 3.949 3.960 -0.001 0.000 0.220 162 G HA3 -0.010 3.949 3.960 -0.001 0.000 0.220 162 G C 0.366 175.153 174.900 -0.188 0.000 0.990 162 G CA 0.094 45.075 45.100 -0.199 0.000 0.646 162 G HN 1.495 nan 8.290 nan 0.000 0.517 163 A N -0.091 122.602 122.820 -0.212 0.000 2.240 163 A HA 0.812 5.131 4.320 -0.001 0.000 0.292 163 A C 0.723 178.209 177.584 -0.164 0.000 1.121 163 A CA 0.636 52.566 52.037 -0.178 0.000 0.851 163 A CB 0.647 19.530 19.000 -0.195 0.000 1.167 163 A HN 1.070 nan 8.150 nan 0.000 0.503 164 S N 2.073 117.695 115.700 -0.129 0.000 2.528 164 S HA 0.451 4.921 4.470 -0.001 0.000 0.303 164 S C -2.761 171.781 174.600 -0.098 0.000 1.123 164 S CA -0.933 57.201 58.200 -0.109 0.000 1.138 164 S CB 0.535 63.684 63.200 -0.085 0.000 0.984 164 S HN 0.455 nan 8.310 nan 0.000 0.474 165 P HA 0.185 nan 4.420 nan 0.000 0.267 165 P C -0.609 176.661 177.300 -0.051 0.000 1.209 165 P CA -0.082 62.970 63.100 -0.079 0.000 0.763 165 P CB 0.328 31.977 31.700 -0.085 0.000 0.816 166 T N 5.483 120.017 114.554 -0.033 0.000 3.064 166 T HA 0.344 4.693 4.350 -0.001 0.000 0.367 166 T C -2.432 172.268 174.700 -0.000 0.000 1.202 166 T CA -1.598 60.489 62.100 -0.022 0.000 1.133 166 T CB 0.610 69.460 68.868 -0.030 0.000 1.074 166 T HN 0.280 nan 8.240 nan 0.000 0.519 167 P HA 0.552 nan 4.420 nan 0.000 0.276 167 P C -0.576 176.743 177.300 0.032 0.000 1.252 167 P CA -0.754 62.363 63.100 0.027 0.000 0.802 167 P CB 1.054 32.769 31.700 0.025 0.000 1.035 168 M N 0.250 119.883 119.600 0.054 0.000 2.529 168 M HA 0.479 4.958 4.480 -0.001 0.000 0.291 168 M C -1.719 174.641 176.300 0.101 0.000 1.093 168 M CA -0.658 54.678 55.300 0.060 0.000 0.890 168 M CB 1.493 34.120 32.600 0.044 0.000 1.794 168 M HN 0.426 nan 8.290 nan 0.000 0.524 169 A N 2.366 125.244 122.820 0.097 0.000 2.520 169 A HA 0.267 4.586 4.320 -0.001 0.000 0.235 169 A C 0.128 177.835 177.584 0.204 0.000 1.065 169 A CA -0.003 52.115 52.037 0.136 0.000 0.764 169 A CB -0.080 18.979 19.000 0.099 0.000 1.002 169 A HN 0.880 nan 8.150 nan 0.000 0.502 170 F N 2.367 122.358 119.950 0.068 0.000 2.186 170 F HA -0.139 4.387 4.527 -0.001 0.000 0.299 170 F C 2.703 178.576 175.800 0.123 0.000 1.090 170 F CA 2.173 60.235 58.000 0.104 0.000 1.307 170 F CB -0.474 38.581 39.000 0.091 0.000 1.019 170 F HN 0.625 nan 8.300 nan 0.000 0.489 171 S N -0.681 115.084 115.700 0.109 0.000 2.465 171 S HA -0.225 4.244 4.470 -0.001 0.000 0.241 171 S C 1.718 176.326 174.600 0.013 0.000 1.000 171 S CA 1.572 59.780 58.200 0.013 0.000 0.964 171 S CB -0.712 62.517 63.200 0.048 0.000 0.763 171 S HN 0.638 nan 8.310 nan 0.000 0.512 172 E N 0.338 120.564 120.200 0.043 0.000 2.250 172 E HA 0.064 4.414 4.350 -0.001 0.000 0.192 172 E C 1.967 178.597 176.600 0.050 0.000 0.986 172 E CA 0.614 57.041 56.400 0.045 0.000 0.849 172 E CB -0.047 29.680 29.700 0.045 0.000 0.797 172 E HN 0.407 nan 8.360 nan 0.000 0.482 173 V N 0.926 120.866 119.914 0.043 0.000 2.295 173 V HA -0.297 3.822 4.120 -0.001 0.000 0.246 173 V C 2.012 178.129 176.094 0.038 0.000 1.049 173 V CA 1.908 64.210 62.300 0.003 0.000 1.024 173 V CB -0.589 31.201 31.823 -0.055 0.000 0.648 173 V HN 0.345 nan 8.190 nan 0.000 0.447 174 Y N 0.168 120.520 120.300 0.087 0.000 2.114 174 Y HA -0.318 4.232 4.550 -0.001 0.000 0.282 174 Y C 2.295 178.204 175.900 0.015 0.000 1.165 174 Y CA 2.110 60.284 58.100 0.124 0.000 1.148 174 Y CB -0.178 38.338 38.460 0.092 0.000 0.972 174 Y HN 0.189 nan 8.280 nan 0.000 0.504 175 L N 0.135 121.488 121.223 0.217 0.000 2.056 175 L HA -0.123 4.216 4.340 -0.001 0.000 0.207 175 L C 2.606 179.475 176.870 -0.002 0.000 1.078 175 L CA 1.908 56.817 54.840 0.114 0.000 0.749 175 L CB -1.115 41.006 42.059 0.103 0.000 0.901 175 L HN 0.315 nan 8.230 nan 0.000 0.433 176 A N -0.685 122.125 122.820 -0.016 0.000 1.908 176 A HA -0.211 4.108 4.320 -0.001 0.000 0.218 176 A C 2.230 179.756 177.584 -0.096 0.000 1.181 176 A CA 2.061 54.068 52.037 -0.049 0.000 0.627 176 A CB -0.891 18.081 19.000 -0.047 0.000 0.818 176 A HN 0.474 nan 8.150 nan 0.000 0.445 177 L N -1.288 119.841 121.223 -0.157 0.000 2.156 177 L HA -0.172 4.167 4.340 -0.001 0.000 0.208 177 L C 2.839 179.591 176.870 -0.196 0.000 1.095 177 L CA 1.574 56.288 54.840 -0.209 0.000 0.770 177 L CB -0.439 41.426 42.059 -0.324 0.000 0.914 177 L HN 0.589 nan 8.230 nan 0.000 0.439 178 Q N 0.049 119.721 119.800 -0.212 0.000 2.137 178 Q HA -0.141 4.198 4.340 -0.001 0.000 0.198 178 Q C 1.845 177.790 176.000 -0.091 0.000 0.960 178 Q CA 1.825 57.520 55.803 -0.180 0.000 0.847 178 Q CB 0.212 28.847 28.738 -0.171 0.000 0.915 178 Q HN 0.524 nan 8.270 nan 0.000 0.448 179 T N -2.068 112.446 114.554 -0.067 0.000 3.144 179 T HA 0.129 4.478 4.350 -0.001 0.000 0.249 179 T C 0.315 174.990 174.700 -0.041 0.000 1.089 179 T CA 0.180 62.256 62.100 -0.039 0.000 0.989 179 T CB 0.027 68.881 68.868 -0.023 0.000 0.992 179 T HN 0.324 nan 8.240 nan 0.000 0.540 180 N N 0.695 119.361 118.700 -0.057 0.000 2.693 180 N HA -0.237 4.502 4.740 -0.001 0.000 0.249 180 N C 1.152 176.636 175.510 -0.043 0.000 1.119 180 N CA 0.796 53.816 53.050 -0.051 0.000 0.717 180 N CB -1.415 37.051 38.487 -0.036 0.000 1.071 180 N HN 0.704 nan 8.380 nan 0.000 0.555 181 A N -0.445 122.349 122.820 -0.043 0.000 1.930 181 A HA 0.078 4.398 4.320 -0.001 0.000 0.217 181 A C 1.120 178.678 177.584 -0.042 0.000 1.175 181 A CA 1.346 53.362 52.037 -0.036 0.000 0.627 181 A CB 0.394 19.377 19.000 -0.029 0.000 0.815 181 A HN 0.132 nan 8.150 nan 0.000 0.443 182 V N 0.325 120.205 119.914 -0.057 0.000 2.628 182 V HA 0.269 4.388 4.120 -0.001 0.000 0.306 182 V C -0.139 175.909 176.094 -0.076 0.000 1.045 182 V CA -0.549 61.712 62.300 -0.067 0.000 0.905 182 V CB 1.841 33.616 31.823 -0.081 0.000 0.997 182 V HN 0.402 nan 8.190 nan 0.000 0.436 183 D N 2.211 122.571 120.400 -0.066 0.000 2.389 183 D HA 0.322 4.961 4.640 -0.001 0.000 0.206 183 D C 0.620 176.888 176.300 -0.053 0.000 1.055 183 D CA 0.971 54.939 54.000 -0.053 0.000 0.856 183 D CB 1.607 42.382 40.800 -0.042 0.000 0.957 183 D HN 0.753 nan 8.370 nan 0.000 0.509 184 G N 0.344 109.099 108.800 -0.076 0.000 2.430 184 G HA2 0.432 4.391 3.960 -0.001 0.000 0.300 184 G HA3 0.432 4.391 3.960 -0.001 0.000 0.300 184 G C -1.848 172.983 174.900 -0.115 0.000 1.330 184 G CA -0.683 44.365 45.100 -0.086 0.000 0.813 184 G HN 0.080 nan 8.290 nan 0.000 0.487 185 Q N -0.957 118.769 119.800 -0.124 0.000 2.615 185 Q HA 0.803 5.143 4.340 -0.001 0.000 0.298 185 Q C -1.241 174.769 176.000 0.017 0.000 1.023 185 Q CA -0.972 54.774 55.803 -0.095 0.000 0.768 185 Q CB 2.411 30.991 28.738 -0.264 0.000 1.500 185 Q HN 0.539 nan 8.270 nan 0.000 0.441 186 E N 1.439 121.695 120.200 0.092 0.000 2.272 186 E HA 0.618 4.967 4.350 -0.001 0.000 0.269 186 E C -1.400 175.322 176.600 0.203 0.000 0.877 186 E CA -0.527 55.982 56.400 0.182 0.000 0.755 186 E CB 1.323 31.151 29.700 0.214 0.000 1.192 186 E HN 0.695 nan 8.360 nan 0.000 0.422 187 N N 2.922 121.747 118.700 0.209 0.000 4.574 187 N HA 0.186 4.926 4.740 -0.001 0.000 0.208 187 N C -3.006 172.587 175.510 0.139 0.000 1.237 187 N CA -0.675 52.482 53.050 0.178 0.000 0.836 187 N CB 1.405 40.053 38.487 0.269 0.000 1.504 187 N HN 0.231 nan 8.380 nan 0.000 0.492 188 P HA 0.243 nan 4.420 nan 0.000 0.270 188 P C 1.162 178.575 177.300 0.189 0.000 1.223 188 P CA -0.259 62.902 63.100 0.102 0.000 0.785 188 P CB 0.714 32.451 31.700 0.062 0.000 0.923 189 L N 1.165 122.519 121.223 0.219 0.000 2.079 189 L HA -0.252 4.088 4.340 -0.001 0.000 0.210 189 L C 2.394 179.472 176.870 0.346 0.000 1.081 189 L CA 2.031 57.081 54.840 0.351 0.000 0.752 189 L CB -1.154 41.117 42.059 0.352 0.000 0.896 189 L HN 0.429 nan 8.230 nan 0.000 0.433 190 A N 0.350 123.295 122.820 0.209 0.000 1.917 190 A HA -0.234 4.085 4.320 -0.001 0.000 0.219 190 A C 2.550 180.231 177.584 0.161 0.000 1.182 190 A CA 1.991 54.112 52.037 0.139 0.000 0.633 190 A CB -0.662 18.394 19.000 0.093 0.000 0.819 190 A HN 0.429 nan 8.150 nan 0.000 0.448 191 A N -0.774 122.159 122.820 0.189 0.000 1.930 191 A HA 0.061 4.380 4.320 -0.001 0.000 0.217 191 A C 2.202 179.881 177.584 0.158 0.000 1.175 191 A CA 1.587 53.741 52.037 0.196 0.000 0.627 191 A CB -0.819 18.351 19.000 0.284 0.000 0.815 191 A HN 0.385 nan 8.150 nan 0.000 0.443 192 V N 0.001 120.085 119.914 0.282 0.000 2.332 192 V HA -0.313 3.807 4.120 -0.001 0.000 0.248 192 V C 2.704 178.951 176.094 0.255 0.000 1.055 192 V CA 2.351 64.820 62.300 0.281 0.000 1.038 192 V CB -0.720 31.182 31.823 0.133 0.000 0.651 192 V HN 0.725 nan 8.190 nan 0.000 0.450 193 Q N -0.259 119.813 119.800 0.453 0.000 1.990 193 Q HA -0.184 4.156 4.340 -0.001 0.000 0.200 193 Q C 2.380 178.487 176.000 0.178 0.000 0.980 193 Q CA 1.839 57.940 55.803 0.495 0.000 0.832 193 Q CB -0.330 28.592 28.738 0.307 0.000 0.897 193 Q HN 0.589 nan 8.270 nan 0.000 0.427 194 A N 0.655 123.512 122.820 0.062 0.000 1.997 194 A HA -0.218 4.101 4.320 -0.001 0.000 0.221 194 A C 1.811 179.310 177.584 -0.142 0.000 1.172 194 A CA 1.695 53.718 52.037 -0.023 0.000 0.645 194 A CB -0.321 18.683 19.000 0.006 0.000 0.813 194 A HN 0.439 nan 8.150 nan 0.000 0.454 195 Q N -1.345 118.259 119.800 -0.327 0.000 2.282 195 Q HA 0.132 4.471 4.340 -0.001 0.000 0.206 195 Q C -0.276 175.369 176.000 -0.593 0.000 0.878 195 Q CA 0.293 55.692 55.803 -0.673 0.000 0.944 195 Q CB 0.306 28.142 28.738 -1.505 0.000 1.100 195 Q HN 0.749 nan 8.270 nan 0.000 0.509 196 K N 0.155 120.333 120.400 -0.369 0.000 3.035 196 K HA -0.189 4.130 4.320 -0.001 0.000 0.262 196 K C 0.089 176.464 176.600 -0.375 0.000 1.024 196 K CA 0.260 56.248 56.287 -0.500 0.000 0.748 196 K CB -1.516 30.776 32.500 -0.347 0.000 1.247 196 K HN 0.077 nan 8.250 nan 0.000 0.482 197 F N -0.206 119.634 119.950 -0.182 0.000 2.502 197 F HA -0.092 4.434 4.527 -0.001 0.000 0.298 197 F C 2.175 177.843 175.800 -0.220 0.000 1.111 197 F CA 0.919 58.812 58.000 -0.179 0.000 1.445 197 F CB -0.773 38.166 39.000 -0.102 0.000 1.081 197 F HN 0.340 nan 8.300 nan 0.000 0.558 198 Y N -0.246 120.093 120.300 0.065 0.000 2.483 198 Y HA -0.078 4.472 4.550 -0.001 0.000 0.291 198 Y C 1.591 177.483 175.900 -0.014 0.000 1.143 198 Y CA 0.709 58.776 58.100 -0.054 0.000 1.289 198 Y CB -1.604 36.859 38.460 0.004 0.000 0.983 198 Y HN 0.170 nan 8.280 nan 0.000 0.556 199 E N 0.575 120.675 120.200 -0.166 0.000 2.299 199 E HA -0.011 4.338 4.350 -0.001 0.000 0.193 199 E C 1.392 177.927 176.600 -0.109 0.000 0.998 199 E CA 1.249 57.608 56.400 -0.068 0.000 0.851 199 E CB 0.159 29.831 29.700 -0.048 0.000 0.795 199 E HN 0.555 nan 8.360 nan 0.000 0.492 200 V N -2.040 117.751 119.914 -0.205 0.000 3.253 200 V HA 0.241 4.360 4.120 -0.001 0.000 0.320 200 V C -0.264 175.716 176.094 -0.190 0.000 1.442 200 V CA -0.468 61.669 62.300 -0.270 0.000 1.097 200 V CB 0.384 31.872 31.823 -0.558 0.000 1.008 200 V HN -0.075 nan 8.190 nan 0.000 0.463 201 Q N 0.652 120.372 119.800 -0.134 0.000 2.271 201 Q HA 0.527 4.866 4.340 -0.001 0.000 0.268 201 Q C -0.534 175.380 176.000 -0.143 0.000 1.021 201 Q CA -0.329 55.408 55.803 -0.110 0.000 0.802 201 Q CB 2.689 31.370 28.738 -0.095 0.000 1.282 201 Q HN 0.078 nan 8.270 nan 0.000 0.431 202 K N 1.143 121.401 120.400 -0.235 0.000 2.358 202 K HA 0.280 4.600 4.320 -0.001 0.000 0.197 202 K C -0.277 175.757 176.600 -0.944 0.000 1.025 202 K CA 0.309 56.268 56.287 -0.546 0.000 1.104 202 K CB 0.495 32.587 32.500 -0.680 0.000 0.855 202 K HN 0.337 nan 8.250 nan 0.000 0.531 203 F N 0.066 120.004 119.950 -0.020 0.000 2.576 203 F HA 0.450 4.976 4.527 -0.001 0.000 0.313 203 F C -0.524 175.264 175.800 -0.020 0.000 1.078 203 F CA -1.522 56.471 58.000 -0.012 0.000 0.921 203 F CB 1.566 40.562 39.000 -0.006 0.000 1.232 203 F HN -0.317 nan 8.300 nan 0.000 0.459 204 L N 2.538 123.864 121.223 0.172 0.000 2.439 204 L HA 0.914 5.253 4.340 -0.001 0.000 0.270 204 L C -1.255 175.666 176.870 0.085 0.000 0.972 204 L CA -0.631 54.271 54.840 0.103 0.000 0.836 204 L CB 1.408 43.512 42.059 0.074 0.000 1.255 204 L HN 0.694 nan 8.230 nan 0.000 0.404 205 A N 5.979 128.844 122.820 0.075 0.000 2.317 205 A HA 0.725 5.045 4.320 -0.001 0.000 0.327 205 A C -0.263 177.335 177.584 0.023 0.000 1.178 205 A CA -0.668 51.385 52.037 0.026 0.000 0.817 205 A CB 0.799 19.828 19.000 0.048 0.000 1.189 205 A HN 0.677 nan 8.150 nan 0.000 0.489 206 M N 3.955 123.538 119.600 -0.029 0.000 3.011 206 M HA 0.101 4.580 4.480 -0.001 0.000 0.292 206 M C 1.244 177.545 176.300 0.003 0.000 1.440 206 M CA 0.206 55.516 55.300 0.016 0.000 1.552 206 M CB -0.938 31.685 32.600 0.039 0.000 1.187 206 M HN 0.870 nan 8.290 nan 0.000 0.520 207 T N -1.878 112.693 114.554 0.028 0.000 3.055 207 T HA -0.031 4.318 4.350 -0.001 0.000 0.265 207 T C 0.890 175.646 174.700 0.092 0.000 1.111 207 T CA 0.110 62.216 62.100 0.010 0.000 1.118 207 T CB -0.238 68.735 68.868 0.174 0.000 0.909 207 T HN 0.611 nan 8.240 nan 0.000 0.501 208 N N 2.604 121.319 118.700 0.025 0.000 2.701 208 N HA -0.209 4.531 4.740 -0.001 0.000 0.252 208 N C 0.702 176.038 175.510 -0.291 0.000 1.002 208 N CA 1.186 54.188 53.050 -0.080 0.000 0.758 208 N CB -1.282 37.221 38.487 0.028 0.000 0.937 208 N HN 0.856 nan 8.380 nan 0.000 0.538 209 H N -1.055 117.722 119.070 -0.487 0.000 2.465 209 H HA 0.233 4.788 4.556 -0.001 0.000 0.289 209 H C 0.684 175.647 175.328 -0.609 0.000 1.022 209 H CA 0.464 55.953 56.048 -0.933 0.000 1.340 209 H CB 0.638 29.755 29.762 -1.075 0.000 1.437 209 H HN 0.310 nan 8.280 nan 0.000 0.539 210 I N 1.163 121.291 120.570 -0.736 0.000 2.607 210 I HA 0.256 4.425 4.170 -0.001 0.000 0.290 210 I C -1.287 174.650 176.117 -0.301 0.000 1.129 210 I CA -0.884 60.184 61.300 -0.388 0.000 1.042 210 I CB 3.359 41.201 38.000 -0.262 0.000 1.242 210 I HN -0.016 nan 8.210 nan 0.000 0.421 211 L N 6.070 127.211 121.223 -0.137 0.000 2.322 211 L HA 0.532 4.871 4.340 -0.001 0.000 0.281 211 L C -0.821 176.011 176.870 -0.064 0.000 1.014 211 L CA -0.201 54.604 54.840 -0.059 0.000 0.815 211 L CB 1.408 43.505 42.059 0.064 0.000 1.247 211 L HN 0.590 nan 8.230 nan 0.000 0.421 212 N N 2.495 121.104 118.700 -0.151 0.000 2.443 212 N HA 0.440 5.180 4.740 -0.001 0.000 0.295 212 N C -1.496 173.863 175.510 -0.251 0.000 1.076 212 N CA -0.875 52.052 53.050 -0.205 0.000 0.919 212 N CB 1.315 39.636 38.487 -0.277 0.000 1.176 212 N HN 0.564 nan 8.380 nan 0.000 0.487 213 D N 0.246 120.534 120.400 -0.186 0.000 2.553 213 D HA 0.420 5.059 4.640 -0.001 0.000 0.249 213 D C -0.981 175.154 176.300 -0.275 0.000 1.062 213 D CA -0.609 53.278 54.000 -0.187 0.000 1.085 213 D CB 1.193 42.009 40.800 0.027 0.000 1.350 213 D HN 0.350 nan 8.370 nan 0.000 0.575 214 Q N -0.530 119.095 119.800 -0.292 0.000 2.284 214 Q HA 0.541 4.880 4.340 -0.001 0.000 0.269 214 Q C -1.582 174.342 176.000 -0.127 0.000 1.026 214 Q CA -0.437 55.175 55.803 -0.318 0.000 0.831 214 Q CB 1.862 30.208 28.738 -0.654 0.000 1.322 214 Q HN 0.490 nan 8.270 nan 0.000 0.419 215 L N 3.664 124.907 121.223 0.033 0.000 2.296 215 L HA 0.491 4.831 4.340 -0.001 0.000 0.286 215 L C -0.778 176.248 176.870 0.260 0.000 1.023 215 L CA -0.970 53.975 54.840 0.176 0.000 0.812 215 L CB 0.906 43.054 42.059 0.148 0.000 1.223 215 L HN 0.683 nan 8.230 nan 0.000 0.421 216 Y N 4.231 124.679 120.300 0.247 0.000 2.584 216 Y HA 0.293 4.843 4.550 -0.000 0.000 0.351 216 Y C 0.169 176.089 175.900 0.034 0.000 1.030 216 Y CA -0.024 58.174 58.100 0.163 0.000 1.332 216 Y CB 0.357 38.836 38.460 0.031 0.000 1.148 216 Y HN 0.371 nan 8.280 nan 0.000 0.528 217 L N 4.326 125.580 121.223 0.052 0.000 2.325 217 L HA 0.653 4.992 4.340 -0.001 0.000 0.278 217 L C -0.575 176.265 176.870 -0.051 0.000 1.023 217 L CA -1.084 53.756 54.840 0.001 0.000 0.811 217 L CB 1.805 43.867 42.059 0.006 0.000 1.249 217 L HN 0.294 nan 8.230 nan 0.000 0.431 218 V N 1.979 121.819 119.914 -0.123 0.000 2.628 218 V HA 0.354 4.473 4.120 -0.001 0.000 0.306 218 V C 0.139 176.084 176.094 -0.247 0.000 1.045 218 V CA -0.389 61.734 62.300 -0.296 0.000 0.905 218 V CB 2.292 33.942 31.823 -0.289 0.000 0.997 218 V HN 0.834 nan 8.190 nan 0.000 0.436 219 S N 4.957 120.485 115.700 -0.287 0.000 2.525 219 S HA 0.067 4.536 4.470 -0.001 0.000 0.285 219 S C 1.241 175.790 174.600 -0.086 0.000 1.283 219 S CA -0.065 58.037 58.200 -0.163 0.000 1.072 219 S CB 0.139 63.244 63.200 -0.158 0.000 0.867 219 S HN 0.856 nan 8.310 nan 0.000 0.492 220 N N 4.332 123.010 118.700 -0.037 0.000 2.137 220 N HA -0.132 4.607 4.740 -0.001 0.000 0.190 220 N C 1.567 177.110 175.510 0.054 0.000 1.017 220 N CA 1.781 54.852 53.050 0.035 0.000 0.859 220 N CB -0.178 38.319 38.487 0.016 0.000 1.002 220 N HN 0.776 nan 8.380 nan 0.000 0.428 221 E N -0.379 119.828 120.200 0.012 0.000 2.028 221 E HA -0.095 4.254 4.350 -0.001 0.000 0.191 221 E C 1.772 178.390 176.600 0.030 0.000 0.988 221 E CA 1.309 57.718 56.400 0.014 0.000 0.799 221 E CB -0.365 29.332 29.700 -0.005 0.000 0.755 221 E HN 0.266 nan 8.360 nan 0.000 0.447 222 T N 0.747 115.308 114.554 0.011 0.000 2.635 222 T HA -0.223 4.126 4.350 -0.001 0.000 0.267 222 T C 1.685 176.439 174.700 0.089 0.000 1.040 222 T CA 1.598 63.715 62.100 0.028 0.000 1.156 222 T CB -0.469 68.347 68.868 -0.085 0.000 0.863 222 T HN 0.218 nan 8.240 nan 0.000 0.430 223 Y N 1.623 121.889 120.300 -0.057 0.000 2.163 223 Y HA -0.017 4.532 4.550 -0.001 0.000 0.288 223 Y C 2.299 178.194 175.900 -0.007 0.000 1.136 223 Y CA 1.238 59.322 58.100 -0.026 0.000 1.147 223 Y CB -0.158 38.287 38.460 -0.026 0.000 0.987 223 Y HN 0.086 nan 8.280 nan 0.000 0.509 224 K N 0.063 120.489 120.400 0.044 0.000 2.209 224 K HA -0.189 4.130 4.320 -0.001 0.000 0.204 224 K C 1.808 178.380 176.600 -0.047 0.000 1.048 224 K CA 1.685 57.951 56.287 -0.036 0.000 0.940 224 K CB -0.121 32.392 32.500 0.021 0.000 0.729 224 K HN 0.634 nan 8.250 nan 0.000 0.451 225 E N 0.537 120.736 120.200 -0.001 0.000 2.385 225 E HA -0.006 4.343 4.350 -0.001 0.000 0.194 225 E C 0.116 176.741 176.600 0.040 0.000 1.013 225 E CA -0.029 56.389 56.400 0.030 0.000 0.866 225 E CB -0.034 29.709 29.700 0.073 0.000 0.832 225 E HN 0.087 nan 8.360 nan 0.000 0.500 226 L N 2.735 123.943 121.223 -0.025 0.000 2.525 226 L HA 0.144 4.484 4.340 -0.001 0.000 0.278 226 L C -1.975 174.813 176.870 -0.137 0.000 1.218 226 L CA -1.853 52.908 54.840 -0.132 0.000 0.878 226 L CB -0.028 41.914 42.059 -0.196 0.000 1.127 226 L HN -0.008 nan 8.230 nan 0.000 0.492 227 P HA -0.062 nan 4.420 nan 0.000 0.267 227 P C 0.501 177.726 177.300 -0.125 0.000 1.200 227 P CA -0.148 62.897 63.100 -0.091 0.000 0.772 227 P CB 0.439 32.099 31.700 -0.066 0.000 0.855 228 E N 2.879 123.015 120.200 -0.106 0.000 2.147 228 E HA -0.341 4.009 4.350 -0.001 0.000 0.199 228 E C 0.745 177.288 176.600 -0.094 0.000 1.005 228 E CA 2.117 58.449 56.400 -0.113 0.000 0.810 228 E CB -0.294 29.361 29.700 -0.074 0.000 0.736 228 E HN 0.525 nan 8.360 nan 0.000 0.460 229 D N 0.645 121.002 120.400 -0.071 0.000 2.277 229 D HA -0.132 4.507 4.640 -0.001 0.000 0.208 229 D C 2.237 178.503 176.300 -0.057 0.000 0.962 229 D CA 0.500 54.469 54.000 -0.052 0.000 0.865 229 D CB -0.519 40.258 40.800 -0.039 0.000 0.939 229 D HN 0.368 nan 8.370 nan 0.000 0.510 230 L N -0.241 120.927 121.223 -0.092 0.000 2.179 230 L HA -0.041 4.298 4.340 -0.001 0.000 0.208 230 L C 2.563 179.398 176.870 -0.058 0.000 1.096 230 L CA 0.736 55.516 54.840 -0.100 0.000 0.779 230 L CB -0.465 41.478 42.059 -0.193 0.000 0.922 230 L HN 0.009 nan 8.230 nan 0.000 0.443 231 Q N 0.203 119.922 119.800 -0.134 0.000 2.170 231 Q HA -0.231 4.108 4.340 -0.001 0.000 0.203 231 Q C 2.123 178.160 176.000 0.060 0.000 0.976 231 Q CA 1.328 57.023 55.803 -0.180 0.000 0.858 231 Q CB -0.006 28.429 28.738 -0.504 0.000 0.907 231 Q HN 0.390 nan 8.270 nan 0.000 0.433 232 K N 0.724 121.137 120.400 0.020 0.000 2.186 232 K HA -0.079 4.240 4.320 -0.001 0.000 0.202 232 K C 2.125 178.766 176.600 0.069 0.000 1.052 232 K CA 0.858 57.179 56.287 0.056 0.000 0.965 232 K CB 0.190 32.703 32.500 0.021 0.000 0.746 232 K HN 0.187 nan 8.250 nan 0.000 0.457 233 V N -1.173 118.770 119.914 0.048 0.000 2.307 233 V HA -0.130 3.990 4.120 -0.001 0.000 0.245 233 V C 1.904 178.058 176.094 0.100 0.000 1.045 233 V CA 1.734 64.062 62.300 0.045 0.000 1.024 233 V CB -0.401 31.423 31.823 0.002 0.000 0.651 233 V HN 0.118 nan 8.190 nan 0.000 0.449 234 V N 0.493 120.501 119.914 0.157 0.000 2.626 234 V HA -0.159 3.961 4.120 -0.001 0.000 0.252 234 V C 2.695 179.008 176.094 0.365 0.000 1.067 234 V CA 2.633 65.097 62.300 0.274 0.000 1.081 234 V CB -0.383 31.654 31.823 0.358 0.000 0.686 234 V HN 0.785 nan 8.190 nan 0.000 0.468 235 K N 0.514 121.089 120.400 0.291 0.000 2.025 235 K HA -0.144 4.175 4.320 -0.001 0.000 0.207 235 K C 1.700 178.381 176.600 0.135 0.000 1.049 235 K CA 2.207 58.620 56.287 0.209 0.000 0.933 235 K CB -0.535 32.087 32.500 0.204 0.000 0.714 235 K HN 0.467 nan 8.250 nan 0.000 0.438 236 D N 0.237 120.705 120.400 0.113 0.000 2.117 236 D HA -0.105 4.534 4.640 -0.001 0.000 0.197 236 D C 1.740 178.086 176.300 0.078 0.000 0.987 236 D CA 1.552 55.593 54.000 0.068 0.000 0.829 236 D CB -0.391 40.437 40.800 0.047 0.000 0.961 236 D HN 0.365 nan 8.370 nan 0.000 0.460 237 A N 0.751 123.651 122.820 0.133 0.000 1.933 237 A HA -0.005 4.314 4.320 -0.001 0.000 0.218 237 A C 2.259 180.000 177.584 0.261 0.000 1.175 237 A CA 2.017 54.165 52.037 0.184 0.000 0.628 237 A CB -0.618 18.480 19.000 0.163 0.000 0.814 237 A HN 0.235 nan 8.150 nan 0.000 0.444 238 A N -0.581 122.366 122.820 0.211 0.000 1.968 238 A HA -0.067 4.252 4.320 -0.001 0.000 0.217 238 A C 1.918 179.319 177.584 -0.305 0.000 1.169 238 A CA 1.356 53.241 52.037 -0.254 0.000 0.638 238 A CB -0.313 18.527 19.000 -0.268 0.000 0.812 238 A HN 0.469 nan 8.150 nan 0.000 0.446 239 E N 0.496 120.636 120.200 -0.100 0.000 2.106 239 E HA -0.140 4.210 4.350 -0.001 0.000 0.192 239 E C 1.497 178.067 176.600 -0.050 0.000 0.984 239 E CA 0.843 57.198 56.400 -0.075 0.000 0.806 239 E CB -0.315 29.365 29.700 -0.034 0.000 0.750 239 E HN 0.568 nan 8.360 nan 0.000 0.458 240 N N 1.119 119.806 118.700 -0.022 0.000 2.080 240 N HA -0.105 4.635 4.740 -0.001 0.000 0.189 240 N C 1.908 177.442 175.510 0.038 0.000 1.036 240 N CA 1.356 54.414 53.050 0.014 0.000 0.846 240 N CB -0.386 38.113 38.487 0.020 0.000 1.015 240 N HN 0.096 nan 8.380 nan 0.000 0.423 241 A N 1.311 124.128 122.820 -0.005 0.000 1.917 241 A HA -0.111 4.209 4.320 -0.001 0.000 0.219 241 A C 2.360 179.992 177.584 0.079 0.000 1.182 241 A CA 2.233 54.297 52.037 0.045 0.000 0.633 241 A CB -0.901 18.044 19.000 -0.092 0.000 0.819 241 A HN 0.356 nan 8.150 nan 0.000 0.448 242 A N -0.762 121.964 122.820 -0.157 0.000 1.972 242 A HA -0.156 4.163 4.320 -0.001 0.000 0.219 242 A C 2.123 179.818 177.584 0.186 0.000 1.169 242 A CA 1.817 53.898 52.037 0.072 0.000 0.635 242 A CB -0.349 18.656 19.000 0.010 0.000 0.810 242 A HN 0.572 nan 8.150 nan 0.000 0.446 243 K N -2.030 118.463 120.400 0.155 0.000 2.076 243 K HA -0.070 4.250 4.320 -0.001 0.000 0.204 243 K C 1.985 178.723 176.600 0.229 0.000 1.051 243 K CA 1.325 57.714 56.287 0.171 0.000 0.949 243 K CB -0.319 32.254 32.500 0.123 0.000 0.726 243 K HN 0.560 nan 8.250 nan 0.000 0.443 244 Y N 1.424 121.790 120.300 0.109 0.000 2.114 244 Y HA -0.292 4.257 4.550 -0.001 0.000 0.284 244 Y C 2.281 178.290 175.900 0.183 0.000 1.143 244 Y CA 1.901 60.067 58.100 0.111 0.000 1.135 244 Y CB -0.789 37.717 38.460 0.077 0.000 0.980 244 Y HN 0.209 nan 8.280 nan 0.000 0.499 245 H N -1.056 118.077 119.070 0.105 0.000 2.267 245 H HA -0.249 4.307 4.556 -0.001 0.000 0.291 245 H C 2.015 177.410 175.328 0.112 0.000 1.094 245 H CA 2.577 58.683 56.048 0.098 0.000 1.227 245 H CB -0.218 29.720 29.762 0.294 0.000 1.351 245 H HN 0.364 nan 8.280 nan 0.000 0.483 246 T N 0.076 114.825 114.554 0.326 0.000 2.746 246 T HA -0.165 4.185 4.350 -0.001 0.000 0.267 246 T C 1.899 176.718 174.700 0.200 0.000 1.039 246 T CA 1.546 63.785 62.100 0.233 0.000 1.142 246 T CB -0.210 68.717 68.868 0.097 0.000 0.866 246 T HN 0.349 nan 8.240 nan 0.000 0.444 247 K N 0.898 121.366 120.400 0.113 0.000 2.009 247 K HA -0.045 4.275 4.320 -0.001 0.000 0.210 247 K C 2.234 178.826 176.600 -0.013 0.000 1.049 247 K CA 1.213 57.533 56.287 0.055 0.000 0.929 247 K CB -0.428 32.113 32.500 0.069 0.000 0.714 247 K HN 0.242 nan 8.250 nan 0.000 0.440 248 L N -0.009 121.114 121.223 -0.166 0.000 2.021 248 L HA -0.239 4.101 4.340 -0.001 0.000 0.215 248 L C 2.435 179.167 176.870 -0.229 0.000 1.074 248 L CA 1.647 56.307 54.840 -0.300 0.000 0.760 248 L CB -0.457 41.285 42.059 -0.528 0.000 0.889 248 L HN 0.239 nan 8.230 nan 0.000 0.433 249 F N -1.163 118.758 119.950 -0.048 0.000 2.128 249 F HA -0.177 4.349 4.527 -0.001 0.000 0.295 249 F C 2.354 178.218 175.800 0.107 0.000 1.100 249 F CA 1.110 59.103 58.000 -0.012 0.000 1.260 249 F CB -0.457 38.473 39.000 -0.116 0.000 1.009 249 F HN -0.249 nan 8.300 nan 0.000 0.476 250 V N 0.150 120.273 119.914 0.349 0.000 2.233 250 V HA -0.329 3.790 4.120 -0.001 0.000 0.247 250 V C 1.965 178.120 176.094 0.102 0.000 1.050 250 V CA 2.263 64.694 62.300 0.219 0.000 1.010 250 V CB -0.547 31.328 31.823 0.087 0.000 0.637 250 V HN 0.231 nan 8.190 nan 0.000 0.444 251 D N 0.406 120.832 120.400 0.044 0.000 2.123 251 D HA -0.127 4.512 4.640 -0.001 0.000 0.196 251 D C 2.170 178.450 176.300 -0.033 0.000 0.992 251 D CA 1.625 55.624 54.000 -0.002 0.000 0.833 251 D CB -0.786 39.998 40.800 -0.026 0.000 0.954 251 D HN 0.458 nan 8.370 nan 0.000 0.455 252 G N 0.708 109.466 108.800 -0.071 0.000 2.491 252 G HA2 -0.304 3.655 3.960 -0.001 0.000 0.218 252 G HA3 -0.304 3.655 3.960 -0.001 0.000 0.218 252 G C 1.525 176.375 174.900 -0.084 0.000 1.180 252 G CA 0.826 45.848 45.100 -0.131 0.000 0.774 252 G HN 0.305 nan 8.290 nan 0.000 0.562 253 E N 0.301 120.503 120.200 0.003 0.000 2.077 253 E HA -0.115 4.235 4.350 -0.001 0.000 0.193 253 E C 2.588 179.195 176.600 0.012 0.000 0.989 253 E CA 1.015 57.440 56.400 0.043 0.000 0.800 253 E CB -0.074 29.712 29.700 0.144 0.000 0.746 253 E HN 0.410 nan 8.360 nan 0.000 0.452 254 K N 0.557 120.968 120.400 0.017 0.000 2.148 254 K HA -0.127 4.192 4.320 -0.001 0.000 0.204 254 K C 1.656 178.237 176.600 -0.033 0.000 1.050 254 K CA 1.165 57.458 56.287 0.010 0.000 0.942 254 K CB 0.042 32.555 32.500 0.021 0.000 0.724 254 K HN 0.066 nan 8.250 nan 0.000 0.446 255 D N 1.193 121.555 120.400 -0.063 0.000 2.117 255 D HA -0.100 4.539 4.640 -0.001 0.000 0.198 255 D C 1.983 178.187 176.300 -0.160 0.000 0.982 255 D CA 0.872 54.817 54.000 -0.091 0.000 0.828 255 D CB -0.169 40.568 40.800 -0.105 0.000 0.967 255 D HN 0.087 nan 8.370 nan 0.000 0.464 256 L N 0.474 121.553 121.223 -0.241 0.000 2.012 256 L HA -0.174 4.165 4.340 -0.001 0.000 0.210 256 L C 2.578 179.053 176.870 -0.659 0.000 1.073 256 L CA 0.701 55.231 54.840 -0.518 0.000 0.748 256 L CB -0.402 41.394 42.059 -0.439 0.000 0.891 256 L HN -0.063 nan 8.230 nan 0.000 0.431 257 V N -0.597 119.169 119.914 -0.247 0.000 2.324 257 V HA -0.351 3.768 4.120 -0.001 0.000 0.250 257 V C 2.507 178.584 176.094 -0.028 0.000 1.060 257 V CA 2.467 64.749 62.300 -0.029 0.000 1.042 257 V CB -0.796 31.073 31.823 0.078 0.000 0.650 257 V HN 0.503 nan 8.190 nan 0.000 0.450 258 T N -0.435 114.087 114.554 -0.055 0.000 2.857 258 T HA -0.124 4.226 4.350 -0.001 0.000 0.266 258 T C 1.602 176.276 174.700 -0.042 0.000 1.048 258 T CA 1.661 63.748 62.100 -0.022 0.000 1.139 258 T CB -0.310 68.549 68.868 -0.014 0.000 0.874 258 T HN 0.517 nan 8.240 nan 0.000 0.455 259 F N 1.461 121.265 119.950 -0.244 0.000 2.102 259 F HA -0.060 4.466 4.527 -0.001 0.000 0.298 259 F C 1.658 177.349 175.800 -0.182 0.000 1.105 259 F CA 1.192 59.032 58.000 -0.267 0.000 1.239 259 F CB -0.452 38.311 39.000 -0.395 0.000 0.991 259 F HN 0.058 nan 8.300 nan 0.000 0.474 260 F N 1.406 121.284 119.950 -0.121 0.000 2.126 260 F HA -0.162 4.365 4.527 -0.001 0.000 0.299 260 F C 2.491 178.156 175.800 -0.225 0.000 1.096 260 F CA 1.569 59.444 58.000 -0.207 0.000 1.255 260 F CB -1.476 37.538 39.000 0.023 0.000 0.997 260 F HN 0.122 nan 8.300 nan 0.000 0.479 261 E N -0.005 120.221 120.200 0.044 0.000 2.153 261 E HA -0.241 4.108 4.350 -0.001 0.000 0.194 261 E C 2.159 178.707 176.600 -0.086 0.000 0.988 261 E CA 1.132 57.527 56.400 -0.009 0.000 0.811 261 E CB -0.201 29.509 29.700 0.016 0.000 0.746 261 E HN 0.341 nan 8.360 nan 0.000 0.466 262 K N 0.607 120.909 120.400 -0.164 0.000 2.148 262 K HA -0.138 4.181 4.320 -0.001 0.000 0.204 262 K C 1.717 178.171 176.600 -0.243 0.000 1.050 262 K CA 0.961 57.130 56.287 -0.197 0.000 0.942 262 K CB 0.285 32.647 32.500 -0.230 0.000 0.724 262 K HN -0.042 nan 8.250 nan 0.000 0.446 263 Q N -0.642 118.942 119.800 -0.360 0.000 2.415 263 Q HA 0.087 4.426 4.340 -0.001 0.000 0.206 263 Q C 0.772 176.706 176.000 -0.111 0.000 0.946 263 Q CA 0.928 56.560 55.803 -0.284 0.000 0.951 263 Q CB 1.043 29.473 28.738 -0.513 0.000 1.026 263 Q HN 0.603 nan 8.270 nan 0.000 0.510 264 G N -0.165 108.575 108.800 -0.100 0.000 2.144 264 G HA2 -0.226 3.734 3.960 -0.001 0.000 0.218 264 G HA3 -0.226 3.734 3.960 -0.001 0.000 0.218 264 G C 0.099 174.940 174.900 -0.098 0.000 0.988 264 G CA 0.107 45.160 45.100 -0.078 0.000 0.659 264 G HN 0.212 nan 8.290 nan 0.000 0.522 265 V N 1.230 121.100 119.914 -0.073 0.000 2.686 265 V HA 0.582 4.701 4.120 -0.001 0.000 0.295 265 V C 0.209 176.265 176.094 -0.063 0.000 1.057 265 V CA -0.571 61.671 62.300 -0.098 0.000 1.012 265 V CB 1.738 33.548 31.823 -0.020 0.000 1.006 265 V HN 0.179 nan 8.190 nan 0.000 0.477 266 K N 3.889 124.218 120.400 -0.117 0.000 2.307 266 K HA 0.564 4.884 4.320 -0.001 0.000 0.263 266 K C -1.034 175.644 176.600 0.129 0.000 0.973 266 K CA -0.603 55.699 56.287 0.024 0.000 0.846 266 K CB 2.010 34.542 32.500 0.054 0.000 1.100 266 K HN 0.375 nan 8.250 nan 0.000 0.438 267 I N 1.981 122.613 120.570 0.104 0.000 2.385 267 I HA 0.206 4.375 4.170 -0.001 0.000 0.294 267 I C 0.835 176.938 176.117 -0.023 0.000 0.988 267 I CA -0.018 61.305 61.300 0.038 0.000 1.265 267 I CB 1.506 39.506 38.000 0.000 0.000 1.388 267 I HN 0.617 nan 8.210 nan 0.000 0.480 268 T N 1.367 115.859 114.554 -0.104 0.000 2.942 268 T HA 0.651 5.000 4.350 -0.001 0.000 0.289 268 T C -0.665 173.820 174.700 -0.359 0.000 1.044 268 T CA -0.732 61.301 62.100 -0.111 0.000 1.023 268 T CB 1.311 70.190 68.868 0.018 0.000 1.123 268 T HN 0.536 nan 8.240 nan 0.000 0.512 269 H N 0.689 119.797 119.070 0.064 0.000 2.488 269 H HA 0.433 4.989 4.556 -0.001 0.000 0.237 269 H C -2.484 172.867 175.328 0.039 0.000 1.395 269 H CA -1.226 54.850 56.048 0.048 0.000 1.491 269 H CB 0.211 30.002 29.762 0.050 0.000 1.567 269 H HN 0.509 nan 8.280 nan 0.000 0.508 270 P HA 0.039 nan 4.420 nan 0.000 0.274 270 P C 0.118 177.472 177.300 0.090 0.000 1.231 270 P CA -0.401 62.760 63.100 0.101 0.000 0.790 270 P CB 1.222 32.991 31.700 0.115 0.000 0.951 271 D N 1.059 121.538 120.400 0.132 0.000 2.450 271 D HA -0.009 4.631 4.640 -0.001 0.000 0.247 271 D C 0.739 177.147 176.300 0.180 0.000 1.162 271 D CA 0.287 54.363 54.000 0.127 0.000 0.879 271 D CB 0.310 41.180 40.800 0.116 0.000 1.163 271 D HN 0.243 nan 8.370 nan 0.000 0.472 272 L N 3.608 124.894 121.223 0.105 0.000 2.616 272 L HA 0.020 4.360 4.340 -0.001 0.000 0.229 272 L C 2.233 179.146 176.870 0.072 0.000 1.110 272 L CA -0.226 54.659 54.840 0.076 0.000 0.884 272 L CB 0.200 42.274 42.059 0.025 0.000 1.115 272 L HN 0.316 nan 8.230 nan 0.000 0.481 273 V N 1.481 121.440 119.914 0.075 0.000 2.250 273 V HA -0.228 3.891 4.120 -0.001 0.000 0.250 273 V C -0.048 176.056 176.094 0.017 0.000 1.060 273 V CA 2.350 64.673 62.300 0.039 0.000 1.030 273 V CB -1.437 30.412 31.823 0.043 0.000 0.643 273 V HN 0.355 nan 8.190 nan 0.000 0.445 274 P HA -0.143 nan 4.420 nan 0.000 0.216 274 P C 1.618 178.859 177.300 -0.098 0.000 1.150 274 P CA 1.522 64.605 63.100 -0.028 0.000 0.837 274 P CB -0.142 31.533 31.700 -0.043 0.000 0.786 275 F N 0.314 120.139 119.950 -0.207 0.000 2.134 275 F HA -0.148 4.378 4.527 -0.001 0.000 0.299 275 F C 2.415 177.913 175.800 -0.504 0.000 1.097 275 F CA 1.432 59.239 58.000 -0.320 0.000 1.264 275 F CB -0.434 38.324 39.000 -0.403 0.000 1.001 275 F HN -0.151 nan 8.300 nan 0.000 0.479 276 K N 0.502 120.637 120.400 -0.441 0.000 2.243 276 K HA -0.152 4.167 4.320 -0.001 0.000 0.201 276 K C 1.872 178.413 176.600 -0.099 0.000 1.051 276 K CA 1.094 57.215 56.287 -0.278 0.000 0.970 276 K CB -0.001 32.416 32.500 -0.139 0.000 0.755 276 K HN 0.156 nan 8.250 nan 0.000 0.465 277 E N 0.862 121.005 120.200 -0.096 0.000 2.208 277 E HA -0.098 4.251 4.350 -0.001 0.000 0.193 277 E C 1.621 178.153 176.600 -0.114 0.000 0.988 277 E CA 1.449 57.802 56.400 -0.079 0.000 0.828 277 E CB -0.023 29.646 29.700 -0.051 0.000 0.763 277 E HN 0.319 nan 8.360 nan 0.000 0.478 278 S N -0.828 114.804 115.700 -0.113 0.000 2.496 278 S HA -0.015 4.455 4.470 -0.001 0.000 0.224 278 S C 1.662 176.205 174.600 -0.095 0.000 0.996 278 S CA 0.336 58.488 58.200 -0.079 0.000 0.927 278 S CB -0.090 63.060 63.200 -0.084 0.000 0.774 278 S HN 0.147 nan 8.310 nan 0.000 0.524 279 M N 1.586 121.062 119.600 -0.207 0.000 2.447 279 M HA 0.218 4.698 4.480 -0.001 0.000 0.264 279 M C 1.805 177.593 176.300 -0.853 0.000 1.095 279 M CA 0.690 55.727 55.300 -0.438 0.000 1.125 279 M CB -1.006 31.409 32.600 -0.308 0.000 1.389 279 M HN 0.375 nan 8.290 nan 0.000 0.459 280 K N 0.424 120.410 120.400 -0.690 0.000 2.107 280 K HA -0.198 4.122 4.320 -0.001 0.000 0.211 280 K C -0.665 175.735 176.600 -0.334 0.000 1.049 280 K CA 1.613 57.585 56.287 -0.526 0.000 0.927 280 K CB -1.518 30.857 32.500 -0.209 0.000 0.714 280 K HN 0.267 nan 8.250 nan 0.000 0.452 281 P HA -0.182 nan 4.420 nan 0.000 0.218 281 P C 1.045 178.230 177.300 -0.191 0.000 1.148 281 P CA 1.099 64.099 63.100 -0.167 0.000 0.822 281 P CB -0.037 31.650 31.700 -0.023 0.000 0.784 282 Y N -0.845 119.065 120.300 -0.650 0.000 2.263 282 Y HA -0.171 4.378 4.550 -0.001 0.000 0.292 282 Y C 2.069 178.000 175.900 0.052 0.000 1.130 282 Y CA 1.144 59.019 58.100 -0.376 0.000 1.179 282 Y CB -0.850 37.291 38.460 -0.532 0.000 0.998 282 Y HN -0.106 nan 8.280 nan 0.000 0.532 283 Y N -0.480 119.735 120.300 -0.141 0.000 2.242 283 Y HA -0.055 4.494 4.550 -0.001 0.000 0.291 283 Y C 2.686 178.587 175.900 0.001 0.000 1.137 283 Y CA 0.473 58.517 58.100 -0.093 0.000 1.181 283 Y CB -1.572 36.861 38.460 -0.046 0.000 0.989 283 Y HN 0.182 nan 8.280 nan 0.000 0.527 284 A N 0.061 122.957 122.820 0.128 0.000 1.877 284 A HA -0.172 4.148 4.320 -0.001 0.000 0.216 284 A C 2.276 179.879 177.584 0.031 0.000 1.186 284 A CA 1.727 53.803 52.037 0.064 0.000 0.620 284 A CB -0.501 18.520 19.000 0.035 0.000 0.822 284 A HN 0.270 nan 8.150 nan 0.000 0.443 285 E N -0.895 119.322 120.200 0.029 0.000 2.077 285 E HA -0.172 4.177 4.350 -0.001 0.000 0.193 285 E C 1.739 178.324 176.600 -0.025 0.000 0.989 285 E CA 1.096 57.511 56.400 0.025 0.000 0.800 285 E CB -0.439 29.325 29.700 0.106 0.000 0.746 285 E HN 0.616 nan 8.360 nan 0.000 0.452 286 F N 1.202 121.006 119.950 -0.244 0.000 2.091 286 F HA -0.263 4.263 4.527 -0.001 0.000 0.299 286 F C 2.196 177.917 175.800 -0.132 0.000 1.103 286 F CA 1.394 59.246 58.000 -0.246 0.000 1.228 286 F CB -0.476 38.315 39.000 -0.349 0.000 0.984 286 F HN -0.171 nan 8.300 nan 0.000 0.477 287 V N 0.716 120.470 119.914 -0.265 0.000 2.427 287 V HA -0.275 3.845 4.120 -0.001 0.000 0.248 287 V C 2.370 178.317 176.094 -0.245 0.000 1.051 287 V CA 2.158 64.270 62.300 -0.313 0.000 1.048 287 V CB -0.687 31.087 31.823 -0.081 0.000 0.666 287 V HN 0.303 nan 8.190 nan 0.000 0.456 288 K N -0.204 120.107 120.400 -0.148 0.000 2.097 288 K HA -0.262 4.057 4.320 -0.001 0.000 0.206 288 K C 2.238 178.763 176.600 -0.125 0.000 1.049 288 K CA 1.741 57.966 56.287 -0.102 0.000 0.933 288 K CB -0.115 32.356 32.500 -0.048 0.000 0.717 288 K HN 0.358 nan 8.250 nan 0.000 0.442 289 Q N 0.281 119.980 119.800 -0.168 0.000 2.212 289 Q HA -0.066 4.273 4.340 -0.001 0.000 0.199 289 Q C 1.811 177.692 176.000 -0.199 0.000 0.950 289 Q CA 1.741 57.458 55.803 -0.142 0.000 0.863 289 Q CB 0.180 28.860 28.738 -0.097 0.000 0.944 289 Q HN 0.392 nan 8.270 nan 0.000 0.465 290 T N -3.836 110.493 114.554 -0.376 0.000 3.031 290 T HA 0.443 4.792 4.350 -0.001 0.000 0.254 290 T C 1.274 175.829 174.700 -0.242 0.000 1.060 290 T CA 0.479 62.361 62.100 -0.362 0.000 1.135 290 T CB -0.239 68.229 68.868 -0.667 0.000 0.896 290 T HN 0.475 nan 8.240 nan 0.000 0.472 291 G N 1.450 110.100 108.800 -0.249 0.000 2.512 291 G HA2 -0.291 3.669 3.960 -0.001 0.000 0.254 291 G HA3 -0.291 3.669 3.960 -0.001 0.000 0.254 291 G C 0.394 175.203 174.900 -0.153 0.000 1.199 291 G CA 0.185 45.191 45.100 -0.157 0.000 0.941 291 G HN 0.364 nan 8.290 nan 0.000 0.569 292 Q N 0.584 120.327 119.800 -0.094 0.000 2.594 292 Q HA -0.022 4.318 4.340 -0.001 0.000 0.219 292 Q C 1.216 177.168 176.000 -0.079 0.000 0.980 292 Q CA 0.774 56.534 55.803 -0.073 0.000 0.962 292 Q CB -0.158 28.555 28.738 -0.041 0.000 0.987 292 Q HN 0.421 nan 8.270 nan 0.000 0.553 293 K N -0.391 119.938 120.400 -0.118 0.000 2.994 293 K HA 0.133 4.452 4.320 -0.001 0.000 0.231 293 K C 1.110 177.618 176.600 -0.154 0.000 1.174 293 K CA -0.042 56.162 56.287 -0.138 0.000 1.221 293 K CB 0.310 32.747 32.500 -0.105 0.000 1.166 293 K HN 0.141 nan 8.250 nan 0.000 0.453 294 G N 1.018 109.737 108.800 -0.135 0.000 2.598 294 G HA2 -0.265 3.695 3.960 -0.001 0.000 0.215 294 G HA3 -0.265 3.695 3.960 -0.001 0.000 0.215 294 G C 1.527 176.380 174.900 -0.079 0.000 1.131 294 G CA 1.023 46.086 45.100 -0.062 0.000 0.785 294 G HN 0.494 nan 8.290 nan 0.000 0.539 295 E N 1.410 121.554 120.200 -0.093 0.000 2.058 295 E HA -0.211 4.139 4.350 -0.001 0.000 0.194 295 E C 2.660 179.172 176.600 -0.146 0.000 0.997 295 E CA 2.101 58.448 56.400 -0.088 0.000 0.801 295 E CB -1.051 28.615 29.700 -0.058 0.000 0.746 295 E HN 0.683 nan 8.360 nan 0.000 0.450 296 S N -0.102 115.435 115.700 -0.271 0.000 2.453 296 S HA 0.311 4.780 4.470 -0.001 0.000 0.231 296 S C 2.451 176.783 174.600 -0.446 0.000 1.005 296 S CA 1.120 58.999 58.200 -0.535 0.000 0.949 296 S CB 0.027 62.400 63.200 -1.378 0.000 0.774 296 S HN 0.865 nan 8.310 nan 0.000 0.510 297 A N 2.001 124.647 122.820 -0.289 0.000 1.872 297 A HA 0.272 4.591 4.320 -0.001 0.000 0.214 297 A C 2.234 179.706 177.584 -0.187 0.000 1.187 297 A CA 0.977 52.863 52.037 -0.252 0.000 0.614 297 A CB -0.799 18.114 19.000 -0.145 0.000 0.826 297 A HN 0.494 nan 8.150 nan 0.000 0.442 298 L N -0.620 120.527 121.223 -0.126 0.000 2.141 298 L HA -0.160 4.179 4.340 -0.001 0.000 0.209 298 L C 2.481 179.306 176.870 -0.075 0.000 1.094 298 L CA 1.238 56.030 54.840 -0.080 0.000 0.763 298 L CB -0.247 41.782 42.059 -0.050 0.000 0.908 298 L HN 0.386 nan 8.230 nan 0.000 0.437 299 K N -0.521 119.824 120.400 -0.092 0.000 2.148 299 K HA -0.176 4.144 4.320 -0.001 0.000 0.204 299 K C 1.982 178.549 176.600 -0.056 0.000 1.050 299 K CA 1.225 57.479 56.287 -0.056 0.000 0.942 299 K CB 0.017 32.500 32.500 -0.028 0.000 0.724 299 K HN 0.475 nan 8.250 nan 0.000 0.446 300 Q N 0.173 119.911 119.800 -0.104 0.000 2.297 300 Q HA 0.108 4.447 4.340 -0.001 0.000 0.203 300 Q C 2.037 177.988 176.000 -0.081 0.000 0.931 300 Q CA 0.343 56.085 55.803 -0.100 0.000 0.885 300 Q CB 0.190 28.824 28.738 -0.174 0.000 0.991 300 Q HN 0.227 nan 8.270 nan 0.000 0.498 301 I N 1.525 122.038 120.570 -0.094 0.000 2.423 301 I HA -0.308 3.861 4.170 -0.001 0.000 0.254 301 I C 2.597 178.700 176.117 -0.024 0.000 1.151 301 I CA 1.626 62.894 61.300 -0.054 0.000 1.421 301 I CB -0.302 37.666 38.000 -0.053 0.000 1.079 301 I HN 0.394 nan 8.210 nan 0.000 0.431 302 E N 0.894 121.077 120.200 -0.028 0.000 2.086 302 E HA -0.035 4.315 4.350 -0.001 0.000 0.190 302 E C 2.319 178.914 176.600 -0.008 0.000 0.975 302 E CA 0.898 57.291 56.400 -0.013 0.000 0.813 302 E CB -0.751 28.941 29.700 -0.013 0.000 0.768 302 E HN 0.544 nan 8.360 nan 0.000 0.457 303 A N -0.558 122.254 122.820 -0.014 0.000 2.067 303 A HA -0.010 4.309 4.320 -0.001 0.000 0.224 303 A C 2.237 179.821 177.584 0.000 0.000 1.172 303 A CA 2.105 54.138 52.037 -0.006 0.000 0.662 303 A CB -0.266 18.727 19.000 -0.011 0.000 0.814 303 A HN 0.544 nan 8.150 nan 0.000 0.468 304 I N -3.216 117.355 120.570 0.003 0.000 3.990 304 I HA 0.171 4.340 4.170 -0.001 0.000 0.275 304 I C 0.510 176.635 176.117 0.013 0.000 1.157 304 I CA -0.016 61.290 61.300 0.010 0.000 1.338 304 I CB 0.017 38.026 38.000 0.015 0.000 1.588 304 I HN 0.181 nan 8.210 nan 0.000 0.441 305 N N 0.000 118.710 118.700 0.016 0.000 1.763 305 N HA 0.000 4.739 4.740 -0.001 0.000 0.220 305 N CA 0.000 53.062 53.050 0.020 0.000 0.885 305 N CB 0.000 38.505 38.487 0.029 0.000 1.341 305 N HN 0.000 nan 8.380 nan 0.000 0.667