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 4bjl_1_B DATA FIRST_RESID 2 DATA SEQUENCE SVLTQPPSAS GTPGQRVTIS cSGSSSNIGE NSVTWYQHLS GTAPKLLIYE DATA SEQUENCE DNSRASGVSD RFSASKSGTS ASLAISGLQP EDETDYYcAA WDDSLDVAVF DATA SEQUENCE GTGTKVTVLG QPKANPTVTL FPPSSEELQA NKATLVcLIS DFYPGAVTVA DATA SEQUENCE WKADGSPVKA GVETTKPSKQ SNNKYAASSY LSLTPEQWKS HRSYScQVTH DATA SEQUENCE EGSTVEKTVA PTECS 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 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.591 174.600 -0.015 0.000 1.055 2 S CA 0.000 58.186 58.200 -0.023 0.000 1.107 2 S CB 0.000 63.178 63.200 -0.038 0.000 0.593 3 V N 1.906 121.821 119.914 0.002 0.000 3.110 3 V HA 0.026 4.147 4.120 0.001 0.000 0.218 3 V C 0.161 176.262 176.094 0.011 0.000 1.947 3 V CA 0.341 62.654 62.300 0.022 0.000 1.685 3 V CB -0.617 31.232 31.823 0.044 0.000 1.054 3 V HN 0.545 nan 8.190 nan 0.000 0.529 4 L N 1.948 123.183 121.223 0.020 0.000 2.322 4 L HA 0.598 4.939 4.340 0.001 0.000 0.281 4 L C 0.524 177.408 176.870 0.024 0.000 1.014 4 L CA 0.048 54.888 54.840 -0.001 0.000 0.815 4 L CB 1.980 44.012 42.059 -0.046 0.000 1.247 4 L HN 1.048 nan 8.230 nan 0.000 0.421 5 T N 0.329 114.894 114.554 0.019 0.000 2.780 5 T HA 0.642 4.992 4.350 0.001 0.000 0.294 5 T C -0.346 174.379 174.700 0.042 0.000 0.949 5 T CA -0.655 61.465 62.100 0.034 0.000 1.074 5 T CB 0.917 69.803 68.868 0.029 0.000 0.910 5 T HN 0.613 nan 8.240 nan 0.000 0.501 6 Q N 2.456 122.290 119.800 0.057 0.000 2.379 6 Q HA 0.461 4.801 4.340 0.001 0.000 0.278 6 Q C -2.859 173.184 176.000 0.071 0.000 1.068 6 Q CA -2.383 53.467 55.803 0.078 0.000 0.816 6 Q CB 2.493 31.282 28.738 0.086 0.000 1.387 6 Q HN 0.486 nan 8.270 nan 0.000 0.413 7 P HA 0.091 nan 4.420 nan 0.000 0.271 7 P C -2.202 175.136 177.300 0.064 0.000 1.218 7 P CA -1.225 61.914 63.100 0.065 0.000 0.780 7 P CB 0.297 32.036 31.700 0.064 0.000 0.901 8 P HA -0.111 nan 4.420 nan 0.000 0.217 8 P C 0.242 177.578 177.300 0.060 0.000 1.150 8 P CA 1.486 64.619 63.100 0.054 0.000 0.832 8 P CB 0.116 31.846 31.700 0.050 0.000 0.787 9 S N -2.440 113.299 115.700 0.064 0.000 2.776 9 S HA 0.828 5.299 4.470 0.001 0.000 0.292 9 S C -1.357 173.283 174.600 0.067 0.000 1.187 9 S CA -0.481 57.763 58.200 0.073 0.000 0.834 9 S CB 1.761 64.999 63.200 0.064 0.000 1.199 9 S HN 0.145 nan 8.310 nan 0.000 0.514 10 A N 0.760 123.619 122.820 0.066 0.000 2.401 10 A HA 0.624 4.944 4.320 0.001 0.000 0.313 10 A C -0.420 177.194 177.584 0.049 0.000 1.013 10 A CA -0.256 51.808 52.037 0.046 0.000 1.034 10 A CB 0.078 19.096 19.000 0.031 0.000 1.324 10 A HN 1.708 nan 8.150 nan 0.000 0.366 11 S N 0.905 116.630 115.700 0.041 0.000 2.759 11 S HA 1.040 5.511 4.470 0.001 0.000 0.310 11 S C 0.320 174.935 174.600 0.025 0.000 1.123 11 S CA -0.460 57.767 58.200 0.045 0.000 0.959 11 S CB 1.869 65.101 63.200 0.053 0.000 1.172 11 S HN 2.537 nan 8.310 nan 0.000 0.539 12 G N -0.745 108.072 108.800 0.028 0.000 2.325 12 G HA2 0.433 4.393 3.960 0.001 0.000 0.297 12 G HA3 0.433 4.393 3.960 0.001 0.000 0.297 12 G C -1.053 173.857 174.900 0.017 0.000 1.448 12 G CA -0.725 44.383 45.100 0.013 0.000 0.838 12 G HN 0.730 nan 8.290 nan 0.000 0.579 13 T N 1.622 116.180 114.554 0.007 0.000 2.849 13 T HA 0.556 4.906 4.350 0.001 0.000 0.284 13 T C -2.298 172.393 174.700 -0.016 0.000 1.004 13 T CA -0.563 61.537 62.100 0.001 0.000 1.021 13 T CB 1.227 70.094 68.868 -0.001 0.000 1.013 13 T HN 0.258 nan 8.240 nan 0.000 0.527 14 P HA 0.242 nan 4.420 nan 0.000 0.265 14 P C 0.716 177.992 177.300 -0.040 0.000 1.222 14 P CA 0.661 63.738 63.100 -0.038 0.000 0.767 14 P CB 0.238 31.910 31.700 -0.046 0.000 0.801 15 G N 2.128 110.897 108.800 -0.051 0.000 2.254 15 G HA2 -0.247 3.714 3.960 0.001 0.000 0.225 15 G HA3 -0.247 3.714 3.960 0.001 0.000 0.225 15 G C 0.379 175.245 174.900 -0.058 0.000 1.003 15 G CA -0.112 44.955 45.100 -0.055 0.000 0.622 15 G HN 0.614 nan 8.290 nan 0.000 0.507 16 Q N 1.025 120.795 119.800 -0.050 0.000 2.524 16 Q HA 0.515 4.856 4.340 0.001 0.000 0.246 16 Q C 0.548 176.507 176.000 -0.069 0.000 1.063 16 Q CA -0.015 55.759 55.803 -0.049 0.000 0.945 16 Q CB 0.266 28.983 28.738 -0.034 0.000 1.292 16 Q HN 0.633 nan 8.270 nan 0.000 0.518 17 R N 0.891 121.349 120.500 -0.069 0.000 2.480 17 R HA 0.596 4.936 4.340 0.001 0.000 0.306 17 R C -1.224 175.025 176.300 -0.084 0.000 0.958 17 R CA -0.924 55.121 56.100 -0.092 0.000 0.861 17 R CB 1.389 31.631 30.300 -0.096 0.000 1.171 17 R HN 0.407 nan 8.270 nan 0.000 0.445 18 V N -0.122 119.729 119.914 -0.106 0.000 2.735 18 V HA 0.760 4.881 4.120 0.001 0.000 0.310 18 V C -0.444 175.564 176.094 -0.143 0.000 1.061 18 V CA -0.383 61.856 62.300 -0.102 0.000 0.913 18 V CB 2.159 33.932 31.823 -0.082 0.000 1.005 18 V HN 0.956 nan 8.190 nan 0.000 0.428 19 T N 4.688 119.169 114.554 -0.121 0.000 2.824 19 T HA 0.711 5.061 4.350 0.001 0.000 0.282 19 T C -0.735 173.901 174.700 -0.106 0.000 0.993 19 T CA -0.668 61.348 62.100 -0.140 0.000 0.967 19 T CB 1.216 70.031 68.868 -0.090 0.000 0.960 19 T HN 0.688 nan 8.240 nan 0.000 0.441 20 I N 3.064 123.536 120.570 -0.163 0.000 2.385 20 I HA 0.443 4.613 4.170 0.001 0.000 0.294 20 I C 0.702 176.898 176.117 0.133 0.000 0.988 20 I CA -0.824 60.462 61.300 -0.022 0.000 1.265 20 I CB 1.298 39.247 38.000 -0.086 0.000 1.388 20 I HN 0.713 nan 8.210 nan 0.000 0.480 21 S N 4.286 120.106 115.700 0.200 0.000 2.437 21 S HA 0.353 4.823 4.470 0.001 0.000 0.305 21 S C -0.389 174.360 174.600 0.249 0.000 1.109 21 S CA -0.377 57.945 58.200 0.204 0.000 1.099 21 S CB 0.847 64.113 63.200 0.111 0.000 1.004 21 S HN 0.752 nan 8.310 nan 0.000 0.475 22 c N 5.150 123.897 118.600 0.244 0.000 3.445 22 c HA 0.565 5.136 4.570 0.001 0.000 0.213 22 c C 0.428 174.543 174.090 0.042 0.000 1.319 22 c CA -0.677 55.701 56.329 0.082 0.000 1.402 22 c CB -1.753 40.657 42.510 -0.168 0.000 1.819 22 c HN 0.867 nan 8.230 nan 0.000 0.491 23 S N 2.284 118.011 115.700 0.045 0.000 2.562 23 S HA 0.860 5.330 4.470 0.001 0.000 0.275 23 S C 0.348 174.954 174.600 0.009 0.000 1.281 23 S CA 0.487 58.705 58.200 0.031 0.000 1.045 23 S CB 1.470 64.693 63.200 0.038 0.000 0.962 23 S HN 1.074 nan 8.310 nan 0.000 0.503 24 G N 1.616 110.419 108.800 0.004 0.000 3.058 24 G HA2 0.688 4.649 3.960 0.001 0.000 0.282 24 G HA3 0.688 4.649 3.960 0.001 0.000 0.282 24 G C -0.764 174.136 174.900 0.001 0.000 1.248 24 G CA -0.278 44.819 45.100 -0.005 0.000 0.822 24 G HN 1.220 nan 8.290 nan 0.000 0.579 25 S N -1.230 114.467 115.700 -0.004 0.000 2.759 25 S HA 0.563 5.034 4.470 0.001 0.000 0.310 25 S C 1.306 175.908 174.600 0.003 0.000 1.123 25 S CA 0.345 58.545 58.200 -0.001 0.000 0.959 25 S CB 1.488 64.685 63.200 -0.005 0.000 1.172 25 S HN 0.642 nan 8.310 nan 0.000 0.539 26 S N 1.761 117.465 115.700 0.006 0.000 2.365 26 S HA -0.168 4.302 4.470 0.001 0.000 0.225 26 S C 2.048 176.657 174.600 0.016 0.000 1.039 26 S CA 1.871 60.078 58.200 0.012 0.000 1.033 26 S CB -1.035 62.172 63.200 0.012 0.000 0.887 26 S HN 0.776 nan 8.310 nan 0.000 0.447 27 S N 3.229 118.933 115.700 0.007 0.000 2.370 27 S HA -0.153 4.318 4.470 0.001 0.000 0.226 27 S C 1.275 175.879 174.600 0.006 0.000 1.033 27 S CA 1.443 59.645 58.200 0.004 0.000 1.011 27 S CB -0.698 62.489 63.200 -0.021 0.000 0.852 27 S HN 0.821 nan 8.310 nan 0.000 0.457 28 N N 1.611 120.305 118.700 -0.009 0.000 2.525 28 N HA 0.306 5.046 4.740 0.001 0.000 0.270 28 N C 1.281 176.800 175.510 0.014 0.000 1.324 28 N CA -0.286 52.758 53.050 -0.010 0.000 0.849 28 N CB -0.893 37.566 38.487 -0.046 0.000 1.130 28 N HN 0.080 nan 8.380 nan 0.000 0.417 29 I N 0.063 120.631 120.570 -0.003 0.000 2.178 29 I HA -0.320 3.850 4.170 0.001 0.000 0.243 29 I C 1.968 178.099 176.117 0.024 0.000 1.019 29 I CA 2.011 63.315 61.300 0.007 0.000 1.294 29 I CB -1.243 36.755 38.000 -0.003 0.000 0.996 29 I HN 0.717 nan 8.210 nan 0.000 0.415 30 G N -0.741 108.072 108.800 0.021 0.000 2.894 30 G HA2 -0.160 3.800 3.960 0.001 0.000 0.203 30 G HA3 -0.160 3.800 3.960 0.001 0.000 0.203 30 G C 1.155 176.074 174.900 0.033 0.000 1.173 30 G CA 0.603 45.718 45.100 0.025 0.000 0.854 30 G HN 0.497 nan 8.290 nan 0.000 0.510 31 E N -1.078 119.149 120.200 0.044 0.000 2.145 31 E HA -0.042 4.308 4.350 0.001 0.000 0.199 31 E C -0.036 176.604 176.600 0.068 0.000 1.006 31 E CA -0.006 56.427 56.400 0.054 0.000 1.418 31 E CB 0.135 29.872 29.700 0.061 0.000 3.464 31 E HN 0.662 nan 8.360 nan 0.000 1.000 32 N N 0.225 118.975 118.700 0.082 0.000 2.321 32 N HA 0.341 5.081 4.740 0.001 0.000 0.290 32 N C -0.321 175.229 175.510 0.067 0.000 1.212 32 N CA -0.505 52.596 53.050 0.086 0.000 0.767 32 N CB 1.571 40.140 38.487 0.136 0.000 1.494 32 N HN -0.191 nan 8.380 nan 0.000 0.479 33 S N 0.012 115.747 115.700 0.058 0.000 2.558 33 S HA 0.071 4.542 4.470 0.001 0.000 0.287 33 S C 0.304 174.928 174.600 0.041 0.000 1.321 33 S CA -0.691 57.542 58.200 0.055 0.000 1.048 33 S CB 0.793 64.032 63.200 0.066 0.000 0.844 33 S HN 0.433 nan 8.310 nan 0.000 0.512 34 V N 2.079 122.012 119.914 0.033 0.000 2.850 34 V HA 0.651 4.771 4.120 0.001 0.000 0.315 34 V C 0.191 176.272 176.094 -0.021 0.000 1.064 34 V CA -0.352 61.926 62.300 -0.038 0.000 0.979 34 V CB 2.301 34.092 31.823 -0.054 0.000 1.039 34 V HN 1.143 nan 8.190 nan 0.000 0.452 35 T N 2.308 116.778 114.554 -0.140 0.000 2.916 35 T HA 0.609 4.959 4.350 0.001 0.000 0.292 35 T C -1.578 172.937 174.700 -0.309 0.000 1.055 35 T CA -0.344 61.669 62.100 -0.144 0.000 1.009 35 T CB 1.535 70.269 68.868 -0.223 0.000 1.118 35 T HN 0.600 nan 8.240 nan 0.000 0.497 36 W N 0.681 121.770 121.300 -0.352 0.000 3.022 36 W HA 0.680 5.341 4.660 0.001 0.000 0.335 36 W C -1.435 174.823 176.519 -0.436 0.000 1.133 36 W CA -0.722 56.482 57.345 -0.235 0.000 1.219 36 W CB 1.298 30.722 29.460 -0.059 0.000 1.409 36 W HN 0.580 nan 8.180 nan 0.000 0.507 37 Y N 0.742 121.290 120.300 0.412 0.000 2.570 37 Y HA 0.475 5.025 4.550 0.001 0.000 0.345 37 Y C 0.032 176.109 175.900 0.294 0.000 1.014 37 Y CA -1.367 56.914 58.100 0.303 0.000 1.063 37 Y CB 2.088 40.722 38.460 0.291 0.000 1.272 37 Y HN 0.321 nan 8.280 nan 0.000 0.477 38 Q N 1.340 121.331 119.800 0.319 0.000 2.257 38 Q HA 0.343 4.683 4.340 0.001 0.000 0.262 38 Q C -1.428 174.688 176.000 0.192 0.000 0.997 38 Q CA -0.657 55.162 55.803 0.027 0.000 0.873 38 Q CB 1.144 29.825 28.738 -0.094 0.000 1.312 38 Q HN 0.839 nan 8.270 nan 0.000 0.450 39 H N 4.358 123.409 119.070 -0.033 0.000 2.895 39 H HA 0.147 4.703 4.556 0.001 0.000 0.282 39 H C -1.606 173.722 175.328 0.000 0.000 1.338 39 H CA -0.601 55.479 56.048 0.053 0.000 1.595 39 H CB 0.716 30.594 29.762 0.193 0.000 1.771 39 H HN 0.604 nan 8.280 nan 0.000 0.573 40 L N 4.452 125.509 121.223 -0.277 0.000 2.617 40 L HA 0.063 4.404 4.340 0.001 0.000 0.282 40 L C 0.505 177.079 176.870 -0.494 0.000 1.174 40 L CA 0.603 55.274 54.840 -0.282 0.000 1.016 40 L CB 0.016 41.984 42.059 -0.152 0.000 1.337 40 L HN 0.525 nan 8.230 nan 0.000 0.460 41 S N 4.471 119.864 115.700 -0.512 0.000 3.723 41 S HA 0.168 4.638 4.470 0.001 0.000 0.440 41 S C 1.241 175.686 174.600 -0.258 0.000 0.901 41 S CA 1.050 58.998 58.200 -0.420 0.000 1.831 41 S CB -1.165 61.977 63.200 -0.097 0.000 1.036 41 S HN 1.279 nan 8.310 nan 0.000 0.614 42 G N 2.323 110.961 108.800 -0.269 0.000 2.370 42 G HA2 -0.095 3.865 3.960 0.001 0.000 0.174 42 G HA3 -0.095 3.865 3.960 0.001 0.000 0.174 42 G C 0.019 174.877 174.900 -0.069 0.000 1.002 42 G CA 0.120 45.166 45.100 -0.091 0.000 0.730 42 G HN 1.161 nan 8.290 nan 0.000 0.497 43 T N -1.744 112.744 114.554 -0.109 0.000 2.742 43 T HA 0.857 5.207 4.350 0.001 0.000 0.282 43 T C 0.407 175.159 174.700 0.086 0.000 1.025 43 T CA 0.140 62.225 62.100 -0.024 0.000 1.020 43 T CB 1.663 70.504 68.868 -0.046 0.000 1.317 43 T HN 1.603 nan 8.240 nan 0.000 0.538 44 A N 1.580 124.440 122.820 0.067 0.000 2.407 44 A HA 0.619 4.939 4.320 0.001 0.000 0.248 44 A C -2.351 175.322 177.584 0.147 0.000 1.082 44 A CA -1.168 50.919 52.037 0.084 0.000 0.785 44 A CB -1.050 17.976 19.000 0.043 0.000 1.020 44 A HN 0.682 nan 8.150 nan 0.000 0.489 45 P HA 0.234 nan 4.420 nan 0.000 0.272 45 P C -0.661 176.741 177.300 0.171 0.000 1.223 45 P CA -0.186 63.015 63.100 0.169 0.000 0.784 45 P CB 0.468 32.134 31.700 -0.056 0.000 0.923 46 K N 2.598 123.139 120.400 0.235 0.000 2.394 46 K HA 0.353 4.673 4.320 0.001 0.000 0.260 46 K C -0.751 176.062 176.600 0.355 0.000 0.967 46 K CA -0.953 55.466 56.287 0.219 0.000 0.855 46 K CB 0.615 33.180 32.500 0.108 0.000 1.101 46 K HN 0.327 nan 8.250 nan 0.000 0.433 47 L N 5.037 126.483 121.223 0.373 0.000 2.455 47 L HA 0.048 4.388 4.340 0.001 0.000 0.272 47 L C 0.085 177.009 176.870 0.090 0.000 1.174 47 L CA 0.243 55.243 54.840 0.267 0.000 0.869 47 L CB 0.643 42.879 42.059 0.295 0.000 1.130 47 L HN 0.861 nan 8.230 nan 0.000 0.474 48 L N 5.168 126.382 121.223 -0.015 0.000 2.541 48 L HA 0.437 4.777 4.340 0.001 0.000 0.187 48 L C -0.075 176.787 176.870 -0.014 0.000 1.098 48 L CA 0.648 55.471 54.840 -0.029 0.000 0.846 48 L CB 0.218 42.248 42.059 -0.049 0.000 1.151 48 L HN 0.517 nan 8.230 nan 0.000 0.492 49 I N -1.586 118.986 120.570 0.003 0.000 2.934 49 I HA 0.394 4.564 4.170 0.001 0.000 0.306 49 I C -1.126 175.014 176.117 0.037 0.000 1.110 49 I CA -1.155 60.128 61.300 -0.029 0.000 1.019 49 I CB 1.997 40.014 38.000 0.027 0.000 1.227 49 I HN 0.186 nan 8.210 nan 0.000 0.434 50 Y N 0.859 121.170 120.300 0.018 0.000 2.638 50 Y HA 0.530 5.080 4.550 0.001 0.000 0.335 50 Y C 0.107 176.019 175.900 0.020 0.000 1.155 50 Y CA -1.855 56.245 58.100 0.001 0.000 1.046 50 Y CB 0.683 39.133 38.460 -0.017 0.000 1.303 50 Y HN 0.726 nan 8.280 nan 0.000 0.460 51 E N 2.187 122.534 120.200 0.244 0.000 2.228 51 E HA -0.339 4.012 4.350 0.001 0.000 0.213 51 E C -0.022 176.600 176.600 0.036 0.000 1.282 51 E CA 1.162 57.647 56.400 0.142 0.000 0.707 51 E CB -1.464 28.351 29.700 0.192 0.000 1.150 51 E HN 0.900 nan 8.360 nan 0.000 0.362 52 D N -1.285 119.152 120.400 0.061 0.000 2.984 52 D HA -0.369 4.271 4.640 0.001 0.000 0.180 52 D C 0.682 177.011 176.300 0.048 0.000 1.316 52 D CA 2.143 56.194 54.000 0.085 0.000 0.991 52 D CB -1.271 39.575 40.800 0.078 0.000 0.957 52 D HN 0.762 nan 8.370 nan 0.000 0.469 53 N N -1.125 117.553 118.700 -0.037 0.000 2.075 53 N HA 0.092 4.833 4.740 0.001 0.000 0.226 53 N C -0.297 175.107 175.510 -0.176 0.000 1.343 53 N CA -0.130 52.874 53.050 -0.077 0.000 0.881 53 N CB 0.507 38.965 38.487 -0.048 0.000 1.100 53 N HN -0.044 nan 8.380 nan 0.000 0.495 54 S N 1.079 116.596 115.700 -0.305 0.000 2.505 54 S HA 0.227 4.698 4.470 0.001 0.000 0.276 54 S C 0.656 174.782 174.600 -0.789 0.000 1.274 54 S CA -0.542 57.319 58.200 -0.565 0.000 1.053 54 S CB 1.202 64.024 63.200 -0.629 0.000 0.919 54 S HN 0.259 nan 8.310 nan 0.000 0.490 55 R N 1.830 122.063 120.500 -0.445 0.000 1.451 55 R HA 0.548 4.889 4.340 0.001 0.000 0.066 55 R C 0.361 176.576 176.300 -0.142 0.000 0.461 55 R CA 0.715 56.672 56.100 -0.239 0.000 2.066 55 R CB -0.032 30.221 30.300 -0.079 0.000 0.491 55 R HN 0.744 nan 8.270 nan 0.000 0.765 56 A N -1.224 121.617 122.820 0.036 0.000 2.483 56 A HA 0.277 4.598 4.320 0.001 0.000 0.306 56 A C -1.404 176.244 177.584 0.107 0.000 1.137 56 A CA -0.453 51.676 52.037 0.154 0.000 0.626 56 A CB 0.823 19.924 19.000 0.169 0.000 1.352 56 A HN 0.423 nan 8.150 nan 0.000 0.508 57 S N 0.004 115.769 115.700 0.108 0.000 2.430 57 S HA 0.444 4.914 4.470 0.001 0.000 0.282 57 S C 1.154 175.796 174.600 0.070 0.000 1.186 57 S CA 1.312 59.560 58.200 0.080 0.000 1.060 57 S CB -0.644 62.598 63.200 0.071 0.000 0.966 57 S HN 2.622 nan 8.310 nan 0.000 0.501 58 G N 3.404 112.243 108.800 0.064 0.000 2.176 58 G HA2 -0.207 3.754 3.960 0.001 0.000 0.252 58 G HA3 -0.207 3.754 3.960 0.001 0.000 0.252 58 G C -0.010 174.939 174.900 0.082 0.000 1.024 58 G CA 0.152 45.290 45.100 0.064 0.000 0.755 58 G HN 0.905 nan 8.290 nan 0.000 0.507 59 V N 1.212 121.180 119.914 0.091 0.000 2.509 59 V HA 0.550 4.670 4.120 0.001 0.000 0.284 59 V C 1.103 177.299 176.094 0.170 0.000 1.047 59 V CA -0.053 62.330 62.300 0.137 0.000 0.952 59 V CB 1.607 33.487 31.823 0.094 0.000 0.988 59 V HN 0.519 nan 8.190 nan 0.000 0.469 60 S N 3.032 118.893 115.700 0.268 0.000 2.568 60 S HA 0.018 4.488 4.470 0.001 0.000 0.282 60 S C 0.948 175.606 174.600 0.096 0.000 1.338 60 S CA -0.384 57.904 58.200 0.147 0.000 1.045 60 S CB 0.308 63.566 63.200 0.097 0.000 0.873 60 S HN 0.872 nan 8.310 nan 0.000 0.516 61 D N 1.455 121.862 120.400 0.012 0.000 2.392 61 D HA -0.091 4.549 4.640 0.001 0.000 0.228 61 D C 1.323 177.576 176.300 -0.077 0.000 1.003 61 D CA 0.290 54.278 54.000 -0.020 0.000 0.917 61 D CB 0.013 40.797 40.800 -0.027 0.000 0.890 61 D HN 0.470 nan 8.370 nan 0.000 0.532 62 R N 0.174 120.594 120.500 -0.134 0.000 2.066 62 R HA 0.004 4.345 4.340 0.001 0.000 0.232 62 R C 0.393 176.436 176.300 -0.429 0.000 1.131 62 R CA 0.616 56.512 56.100 -0.340 0.000 0.955 62 R CB -0.127 29.857 30.300 -0.527 0.000 0.851 62 R HN 0.161 nan 8.270 nan 0.000 0.432 63 F N 1.255 121.151 119.950 -0.089 0.000 2.404 63 F HA 0.178 4.706 4.527 0.000 0.000 0.358 63 F C 0.468 176.177 175.800 -0.153 0.000 1.120 63 F CA -0.601 57.316 58.000 -0.139 0.000 1.144 63 F CB 1.298 40.227 39.000 -0.117 0.000 1.133 63 F HN -0.091 nan 8.300 nan 0.000 0.495 64 S N 1.813 117.486 115.700 -0.045 0.000 2.599 64 S HA 0.993 5.463 4.470 0.001 0.000 0.294 64 S C -0.768 173.737 174.600 -0.158 0.000 1.094 64 S CA -0.848 57.299 58.200 -0.089 0.000 0.931 64 S CB 2.160 65.302 63.200 -0.096 0.000 1.093 64 S HN 0.875 nan 8.310 nan 0.000 0.488 65 A N 0.739 123.473 122.820 -0.144 0.000 2.569 65 A HA 0.954 5.275 4.320 0.001 0.000 0.290 65 A C -0.249 177.309 177.584 -0.043 0.000 1.136 65 A CA -0.347 51.598 52.037 -0.153 0.000 0.710 65 A CB 1.306 20.200 19.000 -0.176 0.000 1.303 65 A HN 1.827 nan 8.150 nan 0.000 0.413 66 S N 0.297 116.007 115.700 0.018 0.000 2.811 66 S HA 0.930 5.401 4.470 0.001 0.000 0.311 66 S C -1.098 173.565 174.600 0.103 0.000 1.152 66 S CA -0.512 57.715 58.200 0.045 0.000 0.864 66 S CB 2.112 65.326 63.200 0.024 0.000 1.226 66 S HN 1.058 nan 8.310 nan 0.000 0.541 67 K N -0.001 120.444 120.400 0.074 0.000 2.610 67 K HA 0.486 4.806 4.320 0.001 0.000 0.267 67 K C -2.144 174.483 176.600 0.045 0.000 0.943 67 K CA -0.235 56.094 56.287 0.070 0.000 0.862 67 K CB 1.730 34.269 32.500 0.066 0.000 1.376 67 K HN 0.796 nan 8.250 nan 0.000 0.412 68 S N 1.175 116.900 115.700 0.041 0.000 2.481 68 S HA 0.463 4.933 4.470 0.001 0.000 0.262 68 S C 0.147 174.765 174.600 0.029 0.000 1.061 68 S CA -0.037 58.181 58.200 0.030 0.000 1.039 68 S CB 1.000 64.215 63.200 0.025 0.000 1.170 68 S HN 1.118 nan 8.310 nan 0.000 0.437 69 G N 3.547 112.363 108.800 0.026 0.000 2.815 69 G HA2 -0.438 3.522 3.960 0.001 0.000 0.326 69 G HA3 -0.438 3.522 3.960 0.001 0.000 0.326 69 G C 1.208 176.123 174.900 0.025 0.000 1.191 69 G CA 1.806 46.920 45.100 0.023 0.000 0.965 69 G HN 1.426 nan 8.290 nan 0.000 0.564 70 T N -1.375 113.193 114.554 0.024 0.000 3.051 70 T HA 0.467 4.817 4.350 0.001 0.000 0.255 70 T C 1.288 176.005 174.700 0.029 0.000 1.085 70 T CA 1.474 63.587 62.100 0.022 0.000 1.109 70 T CB 0.006 68.884 68.868 0.018 0.000 0.921 70 T HN 1.851 nan 8.240 nan 0.000 0.488 71 S N 0.789 116.513 115.700 0.040 0.000 2.475 71 S HA 0.813 5.284 4.470 0.001 0.000 0.298 71 S C -0.421 174.231 174.600 0.088 0.000 1.119 71 S CA -0.674 57.562 58.200 0.060 0.000 1.085 71 S CB 1.604 64.838 63.200 0.056 0.000 1.028 71 S HN 0.671 nan 8.310 nan 0.000 0.489 72 A N 2.277 125.180 122.820 0.138 0.000 2.354 72 A HA 0.950 5.270 4.320 0.001 0.000 0.321 72 A C -0.212 177.590 177.584 0.364 0.000 1.125 72 A CA -0.612 51.573 52.037 0.246 0.000 0.799 72 A CB 1.540 20.705 19.000 0.275 0.000 1.293 72 A HN 2.013 nan 8.150 nan 0.000 0.452 73 S N 0.556 116.480 115.700 0.374 0.000 2.590 73 S HA 0.495 4.965 4.470 0.001 0.000 0.286 73 S C -1.332 173.105 174.600 -0.271 0.000 1.147 73 S CA -0.545 57.745 58.200 0.150 0.000 0.963 73 S CB 0.384 63.612 63.200 0.047 0.000 1.124 73 S HN 0.962 nan 8.310 nan 0.000 0.458 74 L N 2.655 123.394 121.223 -0.808 0.000 2.395 74 L HA 0.833 5.173 4.340 0.001 0.000 0.269 74 L C 0.151 176.733 176.870 -0.479 0.000 1.133 74 L CA 0.249 54.502 54.840 -0.979 0.000 0.812 74 L CB 1.327 42.474 42.059 -1.521 0.000 1.125 74 L HN 1.131 nan 8.230 nan 0.000 0.452 75 A N 4.848 127.453 122.820 -0.358 0.000 2.411 75 A HA 0.557 4.878 4.320 0.001 0.000 0.285 75 A C -1.158 176.288 177.584 -0.229 0.000 1.129 75 A CA -0.427 51.464 52.037 -0.243 0.000 0.736 75 A CB 0.641 19.534 19.000 -0.180 0.000 1.186 75 A HN 0.543 nan 8.150 nan 0.000 0.445 76 I N 2.714 123.128 120.570 -0.260 0.000 2.307 76 I HA 0.434 4.605 4.170 0.001 0.000 0.287 76 I C -0.025 175.896 176.117 -0.326 0.000 1.054 76 I CA -0.144 60.920 61.300 -0.394 0.000 1.218 76 I CB 0.683 38.491 38.000 -0.320 0.000 1.398 76 I HN 0.382 nan 8.210 nan 0.000 0.475 77 S N 5.504 121.007 115.700 -0.328 0.000 2.564 77 S HA 0.554 5.025 4.470 0.001 0.000 0.278 77 S C 0.624 175.086 174.600 -0.230 0.000 1.333 77 S CA -0.042 58.024 58.200 -0.224 0.000 1.048 77 S CB 0.571 63.661 63.200 -0.182 0.000 0.900 77 S HN 1.321 nan 8.310 nan 0.000 0.505 78 G N 2.636 111.339 108.800 -0.162 0.000 2.344 78 G HA2 -0.221 3.740 3.960 0.001 0.000 0.204 78 G HA3 -0.221 3.740 3.960 0.001 0.000 0.204 78 G C -0.151 174.660 174.900 -0.148 0.000 0.347 78 G CA -0.361 44.659 45.100 -0.133 0.000 1.000 78 G HN 0.652 nan 8.290 nan 0.000 0.408 79 L N 1.827 122.982 121.223 -0.114 0.000 2.499 79 L HA 0.234 4.575 4.340 0.001 0.000 0.281 79 L C 0.804 177.632 176.870 -0.070 0.000 1.234 79 L CA 0.202 54.989 54.840 -0.087 0.000 0.839 79 L CB 0.377 42.410 42.059 -0.044 0.000 1.104 79 L HN 0.505 nan 8.230 nan 0.000 0.500 80 Q N 1.565 121.338 119.800 -0.045 0.000 2.372 80 Q HA 0.285 4.626 4.340 0.001 0.000 0.273 80 Q C -1.909 174.089 176.000 -0.004 0.000 1.078 80 Q CA -1.810 53.975 55.803 -0.031 0.000 0.806 80 Q CB 2.146 30.868 28.738 -0.027 0.000 1.332 80 Q HN 0.208 nan 8.270 nan 0.000 0.435 81 P HA -0.275 nan 4.420 nan 0.000 0.218 81 P C 0.451 177.759 177.300 0.014 0.000 1.165 81 P CA 1.857 64.942 63.100 -0.026 0.000 0.922 81 P CB 0.357 32.021 31.700 -0.060 0.000 0.794 82 E N -0.691 119.522 120.200 0.021 0.000 2.273 82 E HA -0.193 4.158 4.350 0.001 0.000 0.198 82 E C 1.436 178.101 176.600 0.109 0.000 1.002 82 E CA 1.237 57.667 56.400 0.050 0.000 0.828 82 E CB -0.930 28.804 29.700 0.057 0.000 0.747 82 E HN 0.431 nan 8.360 nan 0.000 0.491 83 D N 1.208 121.704 120.400 0.160 0.000 2.350 83 D HA -0.097 4.543 4.640 0.001 0.000 0.216 83 D C -0.155 176.311 176.300 0.277 0.000 0.968 83 D CA 0.536 54.713 54.000 0.294 0.000 0.894 83 D CB -0.205 40.767 40.800 0.287 0.000 0.909 83 D HN 0.422 nan 8.370 nan 0.000 0.520 84 E N 1.320 121.618 120.200 0.164 0.000 2.161 84 E HA 0.179 4.530 4.350 0.001 0.000 0.263 84 E C 0.601 177.236 176.600 0.059 0.000 1.185 84 E CA 0.091 56.574 56.400 0.138 0.000 0.938 84 E CB 0.133 29.897 29.700 0.107 0.000 1.023 84 E HN 0.170 nan 8.360 nan 0.000 0.433 85 T N -0.577 113.980 114.554 0.005 0.000 2.665 85 T HA 0.218 4.569 4.350 0.001 0.000 0.303 85 T C -0.842 173.727 174.700 -0.218 0.000 1.334 85 T CA -1.122 60.890 62.100 -0.146 0.000 1.011 85 T CB 1.418 70.130 68.868 -0.259 0.000 1.573 85 T HN 0.098 nan 8.240 nan 0.000 0.492 86 D N 0.004 120.287 120.400 -0.194 0.000 2.348 86 D HA 0.426 5.067 4.640 0.001 0.000 0.249 86 D C -1.220 174.843 176.300 -0.394 0.000 1.110 86 D CA 0.113 54.026 54.000 -0.145 0.000 0.967 86 D CB 0.982 41.826 40.800 0.074 0.000 1.139 86 D HN 0.507 nan 8.370 nan 0.000 0.466 87 Y N 0.553 120.809 120.300 -0.073 0.000 2.322 87 Y HA 0.251 4.801 4.550 0.001 0.000 0.324 87 Y C -0.674 175.209 175.900 -0.028 0.000 1.027 87 Y CA -0.809 57.367 58.100 0.126 0.000 1.179 87 Y CB 0.905 39.499 38.460 0.224 0.000 1.136 87 Y HN 0.212 nan 8.280 nan 0.000 0.449 88 Y N 1.647 122.215 120.300 0.448 0.000 2.496 88 Y HA 0.654 5.205 4.550 0.001 0.000 0.331 88 Y C 0.511 176.461 175.900 0.083 0.000 1.140 88 Y CA -1.274 57.009 58.100 0.305 0.000 1.166 88 Y CB 1.262 39.956 38.460 0.390 0.000 1.249 88 Y HN 0.650 nan 8.280 nan 0.000 0.479 89 c N 0.046 118.569 118.600 -0.128 0.000 2.595 89 c HA 1.037 5.607 4.570 0.001 0.000 0.338 89 c C -0.205 173.628 174.090 -0.429 0.000 1.219 89 c CA -1.096 54.812 56.329 -0.703 0.000 1.811 89 c CB 0.832 42.544 42.510 -1.329 0.000 2.313 89 c HN 1.020 nan 8.230 nan 0.000 0.499 90 A N 0.297 122.819 122.820 -0.497 0.000 2.539 90 A HA 1.019 5.339 4.320 0.001 0.000 0.296 90 A C -0.773 176.634 177.584 -0.295 0.000 1.073 90 A CA 0.082 51.817 52.037 -0.503 0.000 0.700 90 A CB 1.393 20.064 19.000 -0.548 0.000 1.296 90 A HN 2.662 nan 8.150 nan 0.000 0.405 91 A N 1.031 123.740 122.820 -0.184 0.000 2.512 91 A HA 0.531 4.852 4.320 0.001 0.000 0.294 91 A C -0.950 176.648 177.584 0.023 0.000 1.054 91 A CA -0.290 51.715 52.037 -0.053 0.000 0.756 91 A CB 0.471 19.437 19.000 -0.057 0.000 1.293 91 A HN 1.642 nan 8.150 nan 0.000 0.395 92 W N 2.546 123.801 121.300 -0.074 0.000 2.231 92 W HA 0.280 4.940 4.660 0.001 0.000 0.341 92 W C -1.001 175.498 176.519 -0.033 0.000 1.298 92 W CA 1.084 58.401 57.345 -0.045 0.000 1.266 92 W CB 0.584 30.027 29.460 -0.028 0.000 1.172 92 W HN 0.820 nan 8.180 nan 0.000 0.568 93 D N 3.830 123.877 120.400 -0.589 0.000 2.373 93 D HA 0.052 4.693 4.640 0.001 0.000 0.227 93 D C -0.131 175.872 176.300 -0.494 0.000 1.091 93 D CA -0.274 53.489 54.000 -0.395 0.000 0.840 93 D CB 0.736 41.352 40.800 -0.308 0.000 1.060 93 D HN 0.118 nan 8.370 nan 0.000 0.502 94 D N 2.331 122.667 120.400 -0.106 0.000 2.519 94 D HA 0.128 4.768 4.640 0.001 0.000 0.238 94 D C 0.085 176.394 176.300 0.015 0.000 1.192 94 D CA 0.261 54.309 54.000 0.081 0.000 0.835 94 D CB 0.406 41.328 40.800 0.204 0.000 0.975 94 D HN 0.183 nan 8.370 nan 0.000 0.490 95 S N -1.249 114.410 115.700 -0.068 0.000 2.700 95 S HA 0.207 4.677 4.470 0.001 0.000 0.272 95 S C 1.325 175.876 174.600 -0.082 0.000 1.052 95 S CA -0.286 57.884 58.200 -0.049 0.000 1.317 95 S CB 0.982 64.159 63.200 -0.038 0.000 1.212 95 S HN 0.135 nan 8.310 nan 0.000 0.675 96 L N 1.084 122.215 121.223 -0.154 0.000 2.948 96 L HA 0.330 4.670 4.340 0.001 0.000 0.259 96 L C 0.055 176.763 176.870 -0.271 0.000 1.136 96 L CA 0.203 54.931 54.840 -0.186 0.000 0.959 96 L CB 0.427 42.363 42.059 -0.206 0.000 1.370 96 L HN 0.152 nan 8.230 nan 0.000 0.552 97 D N 1.754 121.944 120.400 -0.348 0.000 2.701 97 D HA -0.162 4.479 4.640 0.001 0.000 0.235 97 D C -0.606 175.207 176.300 -0.811 0.000 1.155 97 D CA 1.113 54.902 54.000 -0.352 0.000 0.649 97 D CB -0.781 40.034 40.800 0.024 0.000 1.050 97 D HN 0.174 nan 8.370 nan 0.000 0.425 98 V N -4.130 115.022 119.914 -1.270 0.000 3.147 98 V HA 0.935 5.056 4.120 0.001 0.000 0.306 98 V C 0.059 175.502 176.094 -1.084 0.000 1.209 98 V CA -0.713 60.953 62.300 -1.058 0.000 1.023 98 V CB 1.634 33.221 31.823 -0.393 0.000 1.059 98 V HN 0.479 nan 8.190 nan 0.000 0.435 99 A N 1.831 124.362 122.820 -0.481 0.000 2.401 99 A HA 0.753 5.074 4.320 0.001 0.000 0.259 99 A C -0.068 177.454 177.584 -0.104 0.000 1.103 99 A CA -0.280 51.694 52.037 -0.104 0.000 0.789 99 A CB 0.430 19.527 19.000 0.161 0.000 1.035 99 A HN 1.557 nan 8.150 nan 0.000 0.491 100 V N 1.251 121.090 119.914 -0.125 0.000 2.769 100 V HA 0.666 4.786 4.120 0.001 0.000 0.312 100 V C -0.632 175.409 176.094 -0.087 0.000 1.058 100 V CA -0.486 61.786 62.300 -0.046 0.000 0.952 100 V CB 1.363 33.141 31.823 -0.075 0.000 1.019 100 V HN 0.725 nan 8.190 nan 0.000 0.445 101 F N 0.422 120.352 119.950 -0.034 0.000 2.563 101 F HA 0.757 5.285 4.527 0.001 0.000 0.316 101 F C 0.887 176.697 175.800 0.016 0.000 1.076 101 F CA -0.328 57.672 58.000 -0.001 0.000 0.921 101 F CB 2.019 41.013 39.000 -0.009 0.000 1.209 101 F HN 0.703 nan 8.300 nan 0.000 0.462 102 G N -0.276 108.665 108.800 0.235 0.000 2.621 102 G HA2 0.388 4.348 3.960 0.001 0.000 0.271 102 G HA3 0.388 4.348 3.960 0.001 0.000 0.271 102 G C 0.585 175.658 174.900 0.288 0.000 1.236 102 G CA -0.068 45.125 45.100 0.156 0.000 0.958 102 G HN 0.704 nan 8.290 nan 0.000 0.512 103 T N -2.731 111.943 114.554 0.201 0.000 3.107 103 T HA 0.468 4.818 4.350 0.001 0.000 0.249 103 T C 1.139 175.969 174.700 0.218 0.000 1.096 103 T CA 0.749 62.980 62.100 0.218 0.000 1.012 103 T CB -0.335 68.605 68.868 0.121 0.000 0.977 103 T HN 2.190 nan 8.240 nan 0.000 0.527 104 G N 0.103 108.902 108.800 -0.001 0.000 2.699 104 G HA2 0.129 4.090 3.960 0.001 0.000 0.686 104 G HA3 0.129 4.090 3.960 0.001 0.000 0.686 104 G C -0.664 174.119 174.900 -0.195 0.000 1.301 104 G CA -0.613 44.136 45.100 -0.586 0.000 0.816 104 G HN 0.528 nan 8.290 nan 0.000 0.595 105 T N 1.452 115.911 114.554 -0.158 0.000 3.170 105 T HA 0.451 4.801 4.350 0.001 0.000 0.315 105 T C -0.196 174.581 174.700 0.127 0.000 0.967 105 T CA -0.721 61.413 62.100 0.057 0.000 1.024 105 T CB 1.180 70.145 68.868 0.161 0.000 1.018 105 T HN 0.652 nan 8.240 nan 0.000 0.449 106 K N 2.570 123.028 120.400 0.097 0.000 2.284 106 K HA 0.536 4.857 4.320 0.001 0.000 0.287 106 K C -0.041 176.653 176.600 0.156 0.000 1.081 106 K CA -0.452 55.908 56.287 0.121 0.000 0.910 106 K CB 0.980 33.532 32.500 0.087 0.000 1.088 106 K HN 0.295 nan 8.250 nan 0.000 0.478 107 V N 2.285 122.341 119.914 0.237 0.000 2.834 107 V HA 0.269 4.390 4.120 0.001 0.000 0.301 107 V C 0.234 176.425 176.094 0.162 0.000 1.066 107 V CA -0.183 62.239 62.300 0.205 0.000 1.052 107 V CB 1.716 33.709 31.823 0.284 0.000 1.021 107 V HN 0.822 nan 8.190 nan 0.000 0.480 108 T N 3.121 117.749 114.554 0.124 0.000 3.170 108 T HA 0.362 4.713 4.350 0.001 0.000 0.315 108 T C -0.961 173.800 174.700 0.101 0.000 0.967 108 T CA -0.483 61.687 62.100 0.117 0.000 1.024 108 T CB 0.990 69.925 68.868 0.111 0.000 1.018 108 T HN 0.341 nan 8.240 nan 0.000 0.449 109 V N 8.017 127.989 119.914 0.098 0.000 2.364 109 V HA 0.183 4.303 4.120 0.001 0.000 0.252 109 V C 1.738 177.883 176.094 0.085 0.000 1.075 109 V CA 0.046 62.386 62.300 0.066 0.000 1.033 109 V CB -0.231 31.614 31.823 0.036 0.000 1.116 109 V HN 0.905 nan 8.190 nan 0.000 0.488 110 L N 3.801 125.073 121.223 0.082 0.000 2.044 110 L HA 0.072 4.413 4.340 0.001 0.000 0.205 110 L C 2.133 179.062 176.870 0.099 0.000 1.075 110 L CA 1.473 56.377 54.840 0.106 0.000 0.747 110 L CB -0.258 41.849 42.059 0.079 0.000 0.903 110 L HN 0.790 nan 8.230 nan 0.000 0.435 111 G N 0.677 109.505 108.800 0.046 0.000 3.455 111 G HA2 0.188 4.148 3.960 0.001 0.000 0.250 111 G HA3 0.188 4.148 3.960 0.001 0.000 0.250 111 G C 0.014 174.904 174.900 -0.016 0.000 1.071 111 G CA -0.373 44.747 45.100 0.033 0.000 1.812 111 G HN 0.312 nan 8.290 nan 0.000 0.643 112 Q N 0.430 120.186 119.800 -0.073 0.000 2.260 112 Q HA 0.344 4.685 4.340 0.001 0.000 0.238 112 Q C -2.364 173.529 176.000 -0.178 0.000 0.948 112 Q CA -1.767 53.856 55.803 -0.299 0.000 0.895 112 Q CB 0.881 29.164 28.738 -0.758 0.000 1.218 112 Q HN 0.122 nan 8.270 nan 0.000 0.470 113 P HA 0.066 nan 4.420 nan 0.000 0.281 113 P C -1.132 176.253 177.300 0.141 0.000 1.252 113 P CA -0.441 62.658 63.100 -0.002 0.000 0.778 113 P CB 0.503 32.193 31.700 -0.017 0.000 0.895 114 K N 2.531 123.062 120.400 0.219 0.000 2.395 114 K HA 0.389 4.710 4.320 0.001 0.000 0.283 114 K C -0.504 176.256 176.600 0.266 0.000 1.068 114 K CA -0.260 56.213 56.287 0.311 0.000 1.039 114 K CB -0.237 32.387 32.500 0.207 0.000 0.924 114 K HN 0.524 nan 8.250 nan 0.000 0.468 115 A N 4.918 127.943 122.820 0.343 0.000 2.312 115 A HA 0.383 4.703 4.320 0.001 0.000 0.326 115 A C -0.938 176.796 177.584 0.250 0.000 1.172 115 A CA -1.035 51.145 52.037 0.239 0.000 0.821 115 A CB 0.631 19.761 19.000 0.216 0.000 1.166 115 A HN 0.900 nan 8.150 nan 0.000 0.493 116 N N 3.087 121.892 118.700 0.175 0.000 2.400 116 N HA 0.414 5.154 4.740 0.001 0.000 0.288 116 N C -2.899 172.658 175.510 0.079 0.000 1.024 116 N CA -1.319 51.824 53.050 0.154 0.000 0.894 116 N CB 1.430 40.007 38.487 0.150 0.000 1.173 116 N HN 0.419 nan 8.380 nan 0.000 0.487 117 P HA -0.027 nan 4.420 nan 0.000 0.266 117 P C -0.454 176.874 177.300 0.047 0.000 1.193 117 P CA 0.266 63.389 63.100 0.037 0.000 0.770 117 P CB 0.318 31.916 31.700 -0.170 0.000 0.836 118 T N 1.732 116.334 114.554 0.080 0.000 2.756 118 T HA 0.359 4.710 4.350 0.001 0.000 0.290 118 T C 0.095 174.816 174.700 0.035 0.000 0.985 118 T CA -0.524 61.606 62.100 0.049 0.000 0.955 118 T CB 0.731 69.631 68.868 0.054 0.000 0.930 118 T HN 0.087 nan 8.240 nan 0.000 0.451 119 V N 4.206 124.115 119.914 -0.008 0.000 2.435 119 V HA 0.619 4.739 4.120 0.001 0.000 0.290 119 V C 0.096 176.151 176.094 -0.065 0.000 1.030 119 V CA -0.659 61.617 62.300 -0.040 0.000 0.881 119 V CB 1.639 33.414 31.823 -0.080 0.000 0.983 119 V HN 1.045 nan 8.190 nan 0.000 0.445 120 T N 5.613 120.120 114.554 -0.078 0.000 2.937 120 T HA 0.586 4.937 4.350 0.001 0.000 0.297 120 T C -0.923 173.604 174.700 -0.287 0.000 0.991 120 T CA -0.353 61.618 62.100 -0.214 0.000 0.990 120 T CB 1.555 70.327 68.868 -0.160 0.000 0.991 120 T HN 0.410 nan 8.240 nan 0.000 0.440 121 L N 3.599 124.581 121.223 -0.403 0.000 2.333 121 L HA 0.774 5.114 4.340 0.001 0.000 0.280 121 L C -1.816 174.770 176.870 -0.473 0.000 1.004 121 L CA -0.734 53.951 54.840 -0.259 0.000 0.820 121 L CB 0.630 42.615 42.059 -0.124 0.000 1.247 121 L HN 0.581 nan 8.230 nan 0.000 0.416 122 F N 6.583 126.568 119.950 0.058 0.000 2.402 122 F HA 0.607 5.148 4.527 0.022 0.000 0.355 122 F C -1.978 173.811 175.800 -0.018 0.000 1.123 122 F CA -1.949 56.067 58.000 0.026 0.000 1.021 122 F CB 1.042 40.051 39.000 0.014 0.000 1.160 122 F HN 0.397 nan 8.300 nan 0.000 0.451 123 P HA 0.257 nan 4.420 nan 0.000 0.276 123 P C -2.693 174.465 177.300 -0.238 0.000 1.252 123 P CA -1.857 61.138 63.100 -0.175 0.000 0.802 123 P CB 0.216 31.906 31.700 -0.016 0.000 1.035 124 P HA -0.039 nan 4.420 nan 0.000 0.266 124 P C 0.176 177.353 177.300 -0.206 0.000 1.186 124 P CA 0.586 63.435 63.100 -0.420 0.000 0.767 124 P CB -0.095 31.188 31.700 -0.695 0.000 0.820 125 S N 0.679 116.303 115.700 -0.127 0.000 2.592 125 S HA 0.176 4.647 4.470 0.001 0.000 0.271 125 S C 1.373 175.947 174.600 -0.044 0.000 1.326 125 S CA -0.117 58.047 58.200 -0.059 0.000 1.024 125 S CB 0.522 63.689 63.200 -0.055 0.000 0.921 125 S HN 0.497 nan 8.310 nan 0.000 0.527 126 S N 1.057 116.752 115.700 -0.008 0.000 2.345 126 S HA -0.128 4.343 4.470 0.001 0.000 0.219 126 S C 1.553 176.148 174.600 -0.007 0.000 1.031 126 S CA 0.647 58.852 58.200 0.008 0.000 0.984 126 S CB -0.905 62.310 63.200 0.025 0.000 0.874 126 S HN 0.775 nan 8.310 nan 0.000 0.451 127 E N 1.793 121.986 120.200 -0.012 0.000 2.245 127 E HA -0.306 4.045 4.350 0.001 0.000 0.217 127 E C 2.038 178.622 176.600 -0.026 0.000 1.069 127 E CA 2.168 58.557 56.400 -0.019 0.000 0.877 127 E CB -0.286 29.398 29.700 -0.026 0.000 0.757 127 E HN 0.979 nan 8.360 nan 0.000 0.464 128 E N -0.637 119.539 120.200 -0.040 0.000 2.452 128 E HA -0.025 4.326 4.350 0.001 0.000 0.197 128 E C 1.776 178.356 176.600 -0.033 0.000 1.022 128 E CA -0.017 56.355 56.400 -0.045 0.000 0.890 128 E CB -0.021 29.638 29.700 -0.068 0.000 0.918 128 E HN 0.057 nan 8.360 nan 0.000 0.496 129 L N 0.849 122.060 121.223 -0.020 0.000 2.554 129 L HA 0.064 4.405 4.340 0.001 0.000 0.226 129 L C 1.066 177.950 176.870 0.024 0.000 1.137 129 L CA 0.944 55.791 54.840 0.011 0.000 0.863 129 L CB 0.319 42.401 42.059 0.039 0.000 0.985 129 L HN 0.079 nan 8.230 nan 0.000 0.451 130 Q N -1.247 118.560 119.800 0.011 0.000 2.206 130 Q HA 0.452 4.792 4.340 0.001 0.000 0.265 130 Q C 0.667 176.669 176.000 0.004 0.000 0.866 130 Q CA 0.360 56.171 55.803 0.012 0.000 1.073 130 Q CB 0.991 29.735 28.738 0.010 0.000 1.165 130 Q HN 0.262 nan 8.270 nan 0.000 0.465 131 A N 0.468 123.289 122.820 0.001 0.000 2.704 131 A HA 0.141 4.462 4.320 0.001 0.000 0.260 131 A C 0.459 178.043 177.584 0.001 0.000 1.144 131 A CA 0.059 52.094 52.037 -0.004 0.000 0.985 131 A CB -0.041 18.950 19.000 -0.014 0.000 1.256 131 A HN 0.339 nan 8.150 nan 0.000 0.598 132 N N 0.132 118.838 118.700 0.010 0.000 2.686 132 N HA -0.219 4.521 4.740 0.001 0.000 0.261 132 N C -0.499 175.018 175.510 0.012 0.000 1.001 132 N CA 1.695 54.757 53.050 0.019 0.000 0.764 132 N CB -1.256 37.244 38.487 0.022 0.000 0.898 132 N HN 0.697 nan 8.380 nan 0.000 0.544 133 K N 0.092 120.492 120.400 -0.000 0.000 2.527 133 K HA 0.803 5.123 4.320 0.001 0.000 0.260 133 K C -1.863 174.708 176.600 -0.049 0.000 0.937 133 K CA -0.374 55.901 56.287 -0.019 0.000 0.826 133 K CB 1.603 34.086 32.500 -0.029 0.000 1.359 133 K HN 0.310 nan 8.250 nan 0.000 0.434 134 A N 1.944 124.715 122.820 -0.080 0.000 2.466 134 A HA 0.533 4.853 4.320 0.001 0.000 0.284 134 A C -1.263 176.196 177.584 -0.209 0.000 1.049 134 A CA -0.616 51.310 52.037 -0.185 0.000 0.760 134 A CB 1.352 20.219 19.000 -0.223 0.000 1.274 134 A HN 0.582 nan 8.150 nan 0.000 0.412 135 T N 1.013 115.437 114.554 -0.216 0.000 2.916 135 T HA 0.779 5.130 4.350 0.001 0.000 0.292 135 T C -0.804 173.774 174.700 -0.203 0.000 1.055 135 T CA -0.615 61.393 62.100 -0.153 0.000 1.009 135 T CB 1.399 70.241 68.868 -0.044 0.000 1.118 135 T HN 0.424 nan 8.240 nan 0.000 0.497 136 L N 1.334 122.469 121.223 -0.146 0.000 2.386 136 L HA 0.709 5.049 4.340 0.001 0.000 0.271 136 L C -0.689 176.345 176.870 0.275 0.000 0.993 136 L CA -0.864 53.973 54.840 -0.005 0.000 0.819 136 L CB 2.113 44.119 42.059 -0.089 0.000 1.294 136 L HN 0.513 nan 8.230 nan 0.000 0.414 137 V N 0.275 120.418 119.914 0.382 0.000 2.495 137 V HA 0.434 4.555 4.120 0.001 0.000 0.298 137 V C -0.492 175.906 176.094 0.507 0.000 1.031 137 V CA -0.674 61.896 62.300 0.451 0.000 0.871 137 V CB 1.802 33.772 31.823 0.245 0.000 0.988 137 V HN 0.909 nan 8.190 nan 0.000 0.432 138 c N 7.120 125.962 118.600 0.403 0.000 2.251 138 c HA 0.739 5.309 4.570 0.001 0.000 0.323 138 c C -0.311 173.866 174.090 0.145 0.000 1.241 138 c CA -0.509 55.861 56.329 0.068 0.000 1.601 138 c CB -0.278 42.005 42.510 -0.378 0.000 2.251 138 c HN 0.850 nan 8.230 nan 0.000 0.488 139 L N 8.080 129.417 121.223 0.191 0.000 2.272 139 L HA 0.759 5.100 4.340 0.001 0.000 0.289 139 L C -0.751 176.199 176.870 0.134 0.000 1.032 139 L CA 0.091 55.057 54.840 0.211 0.000 0.810 139 L CB 0.931 43.201 42.059 0.351 0.000 1.205 139 L HN 0.653 nan 8.230 nan 0.000 0.422 140 I N 5.029 125.695 120.570 0.161 0.000 2.448 140 I HA 0.532 4.703 4.170 0.001 0.000 0.281 140 I C -0.038 176.308 176.117 0.381 0.000 1.027 140 I CA -0.084 61.336 61.300 0.200 0.000 1.111 140 I CB 1.524 39.580 38.000 0.094 0.000 1.236 140 I HN 0.693 nan 8.210 nan 0.000 0.452 141 S N 2.071 117.942 115.700 0.286 0.000 2.751 141 S HA 0.591 5.062 4.470 0.001 0.000 0.310 141 S C -0.216 174.487 174.600 0.171 0.000 1.128 141 S CA -0.696 57.605 58.200 0.169 0.000 0.931 141 S CB 1.471 64.724 63.200 0.089 0.000 1.177 141 S HN 0.595 nan 8.310 nan 0.000 0.530 142 D N 0.159 120.575 120.400 0.027 0.000 2.701 142 D HA -0.132 4.509 4.640 0.001 0.000 0.235 142 D C -0.480 175.882 176.300 0.103 0.000 1.155 142 D CA 1.478 55.498 54.000 0.033 0.000 0.649 142 D CB -1.840 38.992 40.800 0.054 0.000 1.050 142 D HN 0.557 nan 8.370 nan 0.000 0.425 143 F N -1.458 118.499 119.950 0.011 0.000 2.538 143 F HA 0.741 5.266 4.527 -0.003 0.000 0.325 143 F C -0.627 175.248 175.800 0.124 0.000 1.066 143 F CA -1.552 56.379 58.000 -0.115 0.000 0.946 143 F CB 1.645 40.365 39.000 -0.467 0.000 1.199 143 F HN -0.102 nan 8.300 nan 0.000 0.473 144 Y N 3.084 123.540 120.300 0.260 0.000 2.390 144 Y HA 0.474 5.024 4.550 -0.000 0.000 0.324 144 Y C -2.983 173.139 175.900 0.370 0.000 1.151 144 Y CA -2.617 55.672 58.100 0.315 0.000 1.053 144 Y CB 2.025 40.626 38.460 0.235 0.000 1.277 144 Y HN 0.506 nan 8.280 nan 0.000 0.432 145 P HA 0.089 nan 4.420 nan 0.000 0.272 145 P C 0.292 177.333 177.300 -0.432 0.000 1.243 145 P CA 0.436 62.901 63.100 -1.057 0.000 0.803 145 P CB 0.678 32.090 31.700 -0.481 0.000 0.974 146 G N -0.801 107.482 108.800 -0.862 0.000 3.709 146 G HA2 0.454 4.414 3.960 0.001 0.000 0.272 146 G HA3 0.454 4.414 3.960 0.001 0.000 0.272 146 G C -0.059 174.648 174.900 -0.321 0.000 1.259 146 G CA 0.038 44.432 45.100 -1.177 0.000 1.512 146 G HN 0.704 nan 8.290 nan 0.000 0.625 147 A N -0.140 122.673 122.820 -0.013 0.000 2.449 147 A HA 0.895 5.215 4.320 0.001 0.000 0.302 147 A C -0.621 176.949 177.584 -0.024 0.000 1.048 147 A CA -0.461 51.566 52.037 -0.016 0.000 0.708 147 A CB 2.060 21.012 19.000 -0.079 0.000 1.274 147 A HN 1.327 nan 8.150 nan 0.000 0.410 148 V N -1.845 118.022 119.914 -0.079 0.000 3.282 148 V HA 0.899 5.020 4.120 0.001 0.000 0.295 148 V C -0.726 175.310 176.094 -0.097 0.000 1.451 148 V CA -0.707 61.498 62.300 -0.158 0.000 1.062 148 V CB 1.287 32.869 31.823 -0.402 0.000 1.128 148 V HN 1.049 nan 8.190 nan 0.000 0.456 149 T N 0.845 115.337 114.554 -0.103 0.000 2.848 149 T HA 0.759 5.110 4.350 0.001 0.000 0.285 149 T C -1.006 173.638 174.700 -0.093 0.000 0.995 149 T CA -0.584 61.473 62.100 -0.071 0.000 0.970 149 T CB 1.742 70.576 68.868 -0.057 0.000 0.976 149 T HN 1.261 nan 8.240 nan 0.000 0.441 150 V N 1.841 121.715 119.914 -0.066 0.000 2.638 150 V HA 0.866 4.986 4.120 0.001 0.000 0.306 150 V C -1.251 174.818 176.094 -0.042 0.000 1.052 150 V CA -0.610 61.628 62.300 -0.104 0.000 0.885 150 V CB 1.471 33.214 31.823 -0.135 0.000 0.999 150 V HN 1.224 nan 8.190 nan 0.000 0.424 151 A N 5.860 128.637 122.820 -0.071 0.000 2.356 151 A HA 0.847 5.168 4.320 0.001 0.000 0.310 151 A C -1.613 175.990 177.584 0.032 0.000 1.075 151 A CA -0.546 51.507 52.037 0.025 0.000 0.746 151 A CB 1.048 20.055 19.000 0.011 0.000 1.221 151 A HN 0.870 nan 8.150 nan 0.000 0.443 152 W N 1.295 122.599 121.300 0.008 0.000 2.570 152 W HA 0.675 5.335 4.660 -0.000 0.000 0.337 152 W C 0.070 176.599 176.519 0.017 0.000 1.067 152 W CA -0.209 57.156 57.345 0.034 0.000 1.229 152 W CB 2.104 31.596 29.460 0.053 0.000 1.355 152 W HN 0.567 nan 8.180 nan 0.000 0.555 153 K N 1.801 122.372 120.400 0.286 0.000 2.482 153 K HA 0.690 5.011 4.320 0.001 0.000 0.251 153 K C -1.071 175.518 176.600 -0.019 0.000 0.936 153 K CA -0.844 55.502 56.287 0.098 0.000 0.791 153 K CB 2.070 34.596 32.500 0.044 0.000 1.213 153 K HN 0.400 nan 8.250 nan 0.000 0.428 154 A N 3.348 126.026 122.820 -0.237 0.000 2.273 154 A HA 0.381 4.701 4.320 0.001 0.000 0.320 154 A C 0.100 177.377 177.584 -0.510 0.000 1.358 154 A CA -0.243 51.330 52.037 -0.774 0.000 0.910 154 A CB -0.004 18.392 19.000 -1.006 0.000 1.159 154 A HN 0.946 nan 8.150 nan 0.000 0.526 155 D N 1.711 121.875 120.400 -0.393 0.000 4.539 155 D HA -0.297 4.343 4.640 0.001 0.000 0.229 155 D C 1.341 177.586 176.300 -0.093 0.000 0.808 155 D CA 2.813 56.715 54.000 -0.163 0.000 1.904 155 D CB -1.270 39.488 40.800 -0.070 0.000 1.096 155 D HN 0.762 nan 8.370 nan 0.000 0.404 156 G N 0.416 109.166 108.800 -0.084 0.000 2.620 156 G HA2 0.220 4.180 3.960 0.001 0.000 0.200 156 G HA3 0.220 4.180 3.960 0.001 0.000 0.200 156 G C 0.373 175.244 174.900 -0.048 0.000 1.710 156 G CA 0.899 45.971 45.100 -0.047 0.000 0.919 156 G HN 0.416 nan 8.290 nan 0.000 0.455 157 S N 2.087 117.762 115.700 -0.041 0.000 2.569 157 S HA 0.281 4.752 4.470 0.001 0.000 0.274 157 S C -1.946 172.638 174.600 -0.027 0.000 1.353 157 S CA -0.576 57.609 58.200 -0.025 0.000 1.023 157 S CB 1.134 64.327 63.200 -0.012 0.000 0.876 157 S HN 0.315 nan 8.310 nan 0.000 0.540 158 P HA 0.332 nan 4.420 nan 0.000 0.279 158 P C -1.009 176.311 177.300 0.033 0.000 1.252 158 P CA -0.384 62.737 63.100 0.034 0.000 0.811 158 P CB 0.932 32.654 31.700 0.037 0.000 1.035 159 V N 1.762 121.715 119.914 0.065 0.000 2.769 159 V HA 0.407 4.527 4.120 0.001 0.000 0.312 159 V C -0.118 176.002 176.094 0.043 0.000 1.061 159 V CA -0.762 61.566 62.300 0.046 0.000 0.931 159 V CB 1.794 33.645 31.823 0.047 0.000 1.010 159 V HN 0.571 nan 8.190 nan 0.000 0.433 160 K N 4.999 125.408 120.400 0.015 0.000 2.961 160 K HA 0.622 4.942 4.320 0.001 0.000 0.187 160 K C 0.080 176.664 176.600 -0.026 0.000 1.110 160 K CA 0.190 56.476 56.287 -0.003 0.000 0.968 160 K CB 0.881 33.382 32.500 0.002 0.000 1.287 160 K HN 0.853 nan 8.250 nan 0.000 0.578 161 A N 0.357 123.143 122.820 -0.058 0.000 3.975 161 A HA 0.399 4.720 4.320 0.001 0.000 0.169 161 A C 0.928 178.447 177.584 -0.107 0.000 1.707 161 A CA 0.385 52.381 52.037 -0.068 0.000 1.474 161 A CB -0.650 18.306 19.000 -0.073 0.000 1.327 161 A HN 0.464 nan 8.150 nan 0.000 0.500 162 G N -0.047 108.655 108.800 -0.165 0.000 4.126 162 G HA2 0.470 4.430 3.960 0.001 0.000 0.282 162 G HA3 0.470 4.430 3.960 0.001 0.000 0.282 162 G C -0.626 174.045 174.900 -0.381 0.000 1.221 162 G CA -0.090 44.880 45.100 -0.217 0.000 1.527 162 G HN 0.331 nan 8.290 nan 0.000 0.612 163 V N 1.081 120.822 119.914 -0.288 0.000 2.356 163 V HA 0.256 4.377 4.120 0.001 0.000 0.258 163 V C -0.189 175.766 176.094 -0.231 0.000 1.065 163 V CA -0.255 61.879 62.300 -0.278 0.000 0.935 163 V CB 0.814 32.576 31.823 -0.100 0.000 1.061 163 V HN 0.511 nan 8.190 nan 0.000 0.484 164 E N 2.782 122.745 120.200 -0.395 0.000 2.185 164 E HA 0.520 4.870 4.350 0.001 0.000 0.261 164 E C -0.617 175.952 176.600 -0.052 0.000 0.879 164 E CA -0.194 56.047 56.400 -0.265 0.000 0.756 164 E CB 1.643 31.101 29.700 -0.404 0.000 1.152 164 E HN 0.634 nan 8.360 nan 0.000 0.416 165 T N 2.677 117.261 114.554 0.050 0.000 2.797 165 T HA 0.393 4.744 4.350 0.001 0.000 0.279 165 T C -0.201 174.568 174.700 0.114 0.000 0.991 165 T CA -0.795 61.375 62.100 0.116 0.000 0.979 165 T CB 1.143 70.075 68.868 0.107 0.000 0.943 165 T HN 0.565 nan 8.240 nan 0.000 0.444 166 T N 1.059 115.697 114.554 0.140 0.000 2.882 166 T HA 0.457 4.808 4.350 0.001 0.000 0.287 166 T C 0.052 174.824 174.700 0.121 0.000 1.014 166 T CA -0.841 61.336 62.100 0.128 0.000 1.049 166 T CB 0.566 69.516 68.868 0.136 0.000 1.001 166 T HN 0.372 nan 8.240 nan 0.000 0.525 167 K N 2.662 123.126 120.400 0.107 0.000 2.276 167 K HA 0.312 4.633 4.320 0.001 0.000 0.283 167 K C -2.443 174.241 176.600 0.139 0.000 1.044 167 K CA -1.820 54.529 56.287 0.104 0.000 0.944 167 K CB 0.431 32.980 32.500 0.082 0.000 1.012 167 K HN 0.466 nan 8.250 nan 0.000 0.472 168 P HA -0.008 nan 4.420 nan 0.000 0.267 168 P C -1.263 176.216 177.300 0.299 0.000 1.209 168 P CA -0.078 63.161 63.100 0.233 0.000 0.763 168 P CB 0.858 32.682 31.700 0.208 0.000 0.816 169 S N 1.977 117.833 115.700 0.260 0.000 2.503 169 S HA 0.484 4.955 4.470 0.001 0.000 0.301 169 S C -0.365 174.187 174.600 -0.080 0.000 1.087 169 S CA -1.166 57.127 58.200 0.155 0.000 1.042 169 S CB 1.468 64.700 63.200 0.054 0.000 1.043 169 S HN 0.188 nan 8.310 nan 0.000 0.489 170 K N 1.595 121.812 120.400 -0.305 0.000 2.436 170 K HA 0.075 4.395 4.320 0.001 0.000 0.275 170 K C 0.496 176.892 176.600 -0.340 0.000 0.999 170 K CA 0.148 56.024 56.287 -0.685 0.000 0.980 170 K CB 0.296 32.523 32.500 -0.455 0.000 0.919 170 K HN 0.822 nan 8.250 nan 0.000 0.484 171 Q N 0.997 120.588 119.800 -0.348 0.000 2.385 171 Q HA 0.314 4.655 4.340 0.001 0.000 0.262 171 Q C 0.397 176.301 176.000 -0.160 0.000 1.050 171 Q CA -0.721 54.965 55.803 -0.195 0.000 0.903 171 Q CB 1.208 29.850 28.738 -0.161 0.000 1.325 171 Q HN 0.520 nan 8.270 nan 0.000 0.485 172 S N 0.070 115.707 115.700 -0.105 0.000 2.481 172 S HA -0.139 4.331 4.470 0.001 0.000 0.231 172 S C 0.868 175.426 174.600 -0.070 0.000 0.996 172 S CA 0.942 59.096 58.200 -0.077 0.000 0.942 172 S CB -0.641 62.528 63.200 -0.052 0.000 0.768 172 S HN 0.773 nan 8.310 nan 0.000 0.520 173 N N 1.250 119.903 118.700 -0.078 0.000 2.314 173 N HA 0.106 4.847 4.740 0.001 0.000 0.200 173 N C -0.031 175.432 175.510 -0.078 0.000 1.135 173 N CA 0.074 53.088 53.050 -0.060 0.000 0.835 173 N CB -1.165 37.295 38.487 -0.044 0.000 0.989 173 N HN 0.529 nan 8.380 nan 0.000 0.478 174 N N -1.308 117.325 118.700 -0.112 0.000 2.782 174 N HA -0.179 4.562 4.740 0.001 0.000 0.251 174 N C -0.762 174.650 175.510 -0.164 0.000 1.101 174 N CA 0.797 53.766 53.050 -0.136 0.000 0.764 174 N CB -0.186 38.250 38.487 -0.086 0.000 1.122 174 N HN 0.342 nan 8.380 nan 0.000 0.561 175 K N -0.510 119.771 120.400 -0.197 0.000 2.296 175 K HA 0.510 4.831 4.320 0.001 0.000 0.243 175 K C -0.518 175.781 176.600 -0.501 0.000 1.082 175 K CA -0.236 55.959 56.287 -0.152 0.000 0.929 175 K CB 0.467 32.949 32.500 -0.030 0.000 1.353 175 K HN -0.019 nan 8.250 nan 0.000 0.536 176 Y N -1.009 119.045 120.300 -0.409 0.000 2.630 176 Y HA 0.603 5.152 4.550 -0.001 0.000 0.337 176 Y C -0.461 174.892 175.900 -0.912 0.000 1.051 176 Y CA -0.985 56.696 58.100 -0.699 0.000 1.121 176 Y CB 2.295 40.157 38.460 -0.996 0.000 1.299 176 Y HN 0.632 nan 8.280 nan 0.000 0.498 177 A N 0.676 123.243 122.820 -0.422 0.000 2.488 177 A HA 0.888 5.209 4.320 0.001 0.000 0.295 177 A C -1.543 176.121 177.584 0.134 0.000 1.045 177 A CA -0.247 51.724 52.037 -0.110 0.000 0.703 177 A CB 0.901 19.884 19.000 -0.028 0.000 1.271 177 A HN 0.950 nan 8.150 nan 0.000 0.400 178 A N 0.768 123.813 122.820 0.375 0.000 2.435 178 A HA 0.971 5.291 4.320 0.001 0.000 0.296 178 A C -0.238 177.478 177.584 0.220 0.000 1.147 178 A CA -0.606 51.607 52.037 0.292 0.000 0.775 178 A CB 1.586 20.791 19.000 0.342 0.000 1.340 178 A HN 1.264 nan 8.150 nan 0.000 0.427 179 S N -0.135 115.678 115.700 0.187 0.000 2.571 179 S HA 0.629 5.099 4.470 0.001 0.000 0.284 179 S C -0.827 173.912 174.600 0.232 0.000 1.128 179 S CA -0.361 57.956 58.200 0.194 0.000 0.970 179 S CB 1.604 64.903 63.200 0.164 0.000 1.039 179 S HN 0.831 nan 8.310 nan 0.000 0.485 180 S N 2.785 118.646 115.700 0.269 0.000 2.498 180 S HA 0.675 5.146 4.470 0.001 0.000 0.317 180 S C -1.200 173.745 174.600 0.576 0.000 1.090 180 S CA -0.617 57.805 58.200 0.369 0.000 1.089 180 S CB 0.213 63.624 63.200 0.353 0.000 0.997 180 S HN 0.613 nan 8.310 nan 0.000 0.470 181 Y N 3.495 123.979 120.300 0.307 0.000 2.446 181 Y HA 0.822 5.372 4.550 -0.001 0.000 0.338 181 Y C -1.185 174.671 175.900 -0.074 0.000 1.055 181 Y CA -1.515 56.679 58.100 0.157 0.000 1.101 181 Y CB 0.989 39.476 38.460 0.046 0.000 1.221 181 Y HN 0.492 nan 8.280 nan 0.000 0.460 182 L N 3.552 124.534 121.223 -0.401 0.000 2.372 182 L HA 0.569 4.910 4.340 0.001 0.000 0.273 182 L C -1.123 175.522 176.870 -0.376 0.000 0.989 182 L CA -0.282 54.123 54.840 -0.725 0.000 0.841 182 L CB 1.643 42.755 42.059 -1.579 0.000 1.225 182 L HN 0.784 nan 8.230 nan 0.000 0.414 183 S N 6.040 121.596 115.700 -0.240 0.000 2.422 183 S HA 0.572 5.042 4.470 0.001 0.000 0.283 183 S C -0.042 174.489 174.600 -0.115 0.000 1.163 183 S CA -0.281 57.862 58.200 -0.096 0.000 1.054 183 S CB 0.117 63.303 63.200 -0.024 0.000 0.967 183 S HN 0.521 nan 8.310 nan 0.000 0.499 184 L N 1.966 123.128 121.223 -0.103 0.000 2.242 184 L HA 0.714 5.054 4.340 0.001 0.000 0.261 184 L C 0.480 177.355 176.870 0.009 0.000 1.052 184 L CA -0.869 53.952 54.840 -0.032 0.000 0.972 184 L CB 1.603 43.642 42.059 -0.033 0.000 1.562 184 L HN 0.567 nan 8.230 nan 0.000 0.509 185 T N -4.275 110.320 114.554 0.068 0.000 2.893 185 T HA 0.424 4.775 4.350 0.001 0.000 0.291 185 T C -2.399 172.382 174.700 0.134 0.000 1.028 185 T CA -2.019 60.125 62.100 0.072 0.000 0.995 185 T CB 1.909 70.812 68.868 0.058 0.000 1.051 185 T HN 0.222 nan 8.240 nan 0.000 0.470 186 P HA -0.167 nan 4.420 nan 0.000 0.218 186 P C 1.179 178.602 177.300 0.205 0.000 1.147 186 P CA 1.190 64.414 63.100 0.208 0.000 0.827 186 P CB 0.243 32.030 31.700 0.145 0.000 0.778 187 E N -0.557 119.724 120.200 0.134 0.000 1.997 187 E HA -0.208 4.142 4.350 0.001 0.000 0.196 187 E C 2.173 178.849 176.600 0.127 0.000 0.990 187 E CA 0.925 57.379 56.400 0.089 0.000 0.845 187 E CB -0.497 29.237 29.700 0.057 0.000 0.795 187 E HN 0.148 nan 8.360 nan 0.000 0.479 188 Q N 0.087 119.987 119.800 0.166 0.000 2.188 188 Q HA -0.284 4.057 4.340 0.001 0.000 0.217 188 Q C 1.818 178.108 176.000 0.484 0.000 1.018 188 Q CA 2.196 58.176 55.803 0.294 0.000 0.910 188 Q CB -0.481 28.436 28.738 0.299 0.000 0.979 188 Q HN 0.551 nan 8.270 nan 0.000 0.413 189 W N 1.802 123.201 121.300 0.165 0.000 2.207 189 W HA -0.265 4.390 4.660 -0.008 0.000 0.321 189 W C 1.791 178.432 176.519 0.203 0.000 1.202 189 W CA 1.909 59.327 57.345 0.120 0.000 1.151 189 W CB -0.284 29.166 29.460 -0.017 0.000 1.175 189 W HN 0.095 nan 8.180 nan 0.000 0.461 190 K N 0.598 120.814 120.400 -0.307 0.000 2.519 190 K HA -0.132 4.189 4.320 0.001 0.000 0.196 190 K C 1.733 178.206 176.600 -0.212 0.000 1.041 190 K CA 1.467 57.514 56.287 -0.401 0.000 0.954 190 K CB -0.561 31.810 32.500 -0.215 0.000 0.774 190 K HN 0.042 nan 8.250 nan 0.000 0.480 191 S N 0.445 116.067 115.700 -0.129 0.000 2.603 191 S HA -0.021 4.449 4.470 0.001 0.000 0.220 191 S C -0.018 174.355 174.600 -0.379 0.000 0.967 191 S CA -0.429 57.653 58.200 -0.197 0.000 0.920 191 S CB -0.181 62.909 63.200 -0.183 0.000 0.773 191 S HN 0.359 nan 8.310 nan 0.000 0.529 192 H N -0.144 118.885 119.070 -0.069 0.000 2.855 192 H HA 0.448 5.004 4.556 0.001 0.000 0.363 192 H C 0.578 175.825 175.328 -0.135 0.000 1.185 192 H CA -0.752 55.240 56.048 -0.092 0.000 1.174 192 H CB 1.440 31.133 29.762 -0.116 0.000 1.857 192 H HN 0.118 nan 8.280 nan 0.000 0.565 193 R N 0.262 120.789 120.500 0.045 0.000 2.128 193 R HA 0.096 4.436 4.340 0.001 0.000 0.211 193 R C 0.277 176.582 176.300 0.009 0.000 1.067 193 R CA 0.626 56.719 56.100 -0.012 0.000 1.010 193 R CB 0.469 30.764 30.300 -0.008 0.000 0.922 193 R HN 0.534 nan 8.270 nan 0.000 0.457 194 S N -1.238 114.481 115.700 0.031 0.000 2.611 194 S HA 0.426 4.896 4.470 0.001 0.000 0.270 194 S C -1.939 172.670 174.600 0.016 0.000 1.131 194 S CA -1.017 57.259 58.200 0.126 0.000 0.826 194 S CB 0.912 64.165 63.200 0.090 0.000 1.095 194 S HN 0.074 nan 8.310 nan 0.000 0.461 195 Y N 0.796 121.196 120.300 0.166 0.000 2.524 195 Y HA 0.815 5.364 4.550 -0.002 0.000 0.347 195 Y C 0.314 176.348 175.900 0.224 0.000 1.005 195 Y CA -0.306 57.927 58.100 0.222 0.000 1.025 195 Y CB 2.509 41.182 38.460 0.355 0.000 1.275 195 Y HN 1.115 nan 8.280 nan 0.000 0.460 196 S N -0.081 115.829 115.700 0.351 0.000 2.607 196 S HA 0.731 5.202 4.470 0.001 0.000 0.273 196 S C -1.470 173.140 174.600 0.017 0.000 1.148 196 S CA -0.945 57.339 58.200 0.140 0.000 0.833 196 S CB 1.688 64.926 63.200 0.064 0.000 1.130 196 S HN 1.045 nan 8.310 nan 0.000 0.470 197 c N 1.735 120.191 118.600 -0.240 0.000 2.482 197 c HA 0.768 5.339 4.570 0.001 0.000 0.317 197 c C -0.944 172.957 174.090 -0.316 0.000 1.197 197 c CA -0.138 55.861 56.329 -0.551 0.000 1.432 197 c CB 0.920 42.666 42.510 -1.274 0.000 2.062 197 c HN 1.044 nan 8.230 nan 0.000 0.471 198 Q N 4.648 124.298 119.800 -0.249 0.000 2.348 198 Q HA 0.610 4.950 4.340 0.001 0.000 0.265 198 Q C -1.593 174.305 176.000 -0.171 0.000 0.998 198 Q CA -0.346 55.362 55.803 -0.158 0.000 0.831 198 Q CB 1.933 30.615 28.738 -0.093 0.000 1.251 198 Q HN 0.837 nan 8.270 nan 0.000 0.456 199 V N 4.110 123.928 119.914 -0.161 0.000 2.435 199 V HA 0.546 4.666 4.120 0.001 0.000 0.290 199 V C -0.948 175.075 176.094 -0.117 0.000 1.030 199 V CA 0.056 62.258 62.300 -0.164 0.000 0.881 199 V CB 1.897 33.601 31.823 -0.198 0.000 0.983 199 V HN 0.932 nan 8.190 nan 0.000 0.445 200 T N 5.972 120.458 114.554 -0.113 0.000 2.786 200 T HA 0.441 4.792 4.350 0.001 0.000 0.283 200 T C -1.276 173.381 174.700 -0.072 0.000 0.992 200 T CA -0.029 62.023 62.100 -0.081 0.000 0.954 200 T CB 0.417 69.240 68.868 -0.074 0.000 0.934 200 T HN 0.886 nan 8.240 nan 0.000 0.440 201 H N 2.632 121.611 119.070 -0.152 0.000 2.917 201 H HA 0.426 4.983 4.556 0.002 0.000 0.279 201 H C -0.494 174.780 175.328 -0.091 0.000 1.211 201 H CA -0.292 55.658 56.048 -0.162 0.000 1.534 201 H CB 0.142 29.769 29.762 -0.225 0.000 1.581 201 H HN 0.484 nan 8.280 nan 0.000 0.510 202 E N 3.480 123.400 120.200 -0.467 0.000 2.372 202 E HA -0.139 4.211 4.350 0.001 0.000 0.254 202 E C 1.201 177.694 176.600 -0.179 0.000 1.102 202 E CA 1.519 57.706 56.400 -0.355 0.000 0.740 202 E CB -1.669 27.729 29.700 -0.504 0.000 1.292 202 E HN 1.192 nan 8.360 nan 0.000 0.394 203 G N -1.485 107.239 108.800 -0.126 0.000 2.267 203 G HA2 -0.348 3.613 3.960 0.001 0.000 0.257 203 G HA3 -0.348 3.613 3.960 0.001 0.000 0.257 203 G C 0.335 175.201 174.900 -0.056 0.000 0.998 203 G CA 0.458 45.512 45.100 -0.076 0.000 0.620 203 G HN 0.771 nan 8.290 nan 0.000 0.529 204 S N 0.879 116.546 115.700 -0.055 0.000 2.457 204 S HA 0.662 5.133 4.470 0.001 0.000 0.289 204 S C -0.038 174.546 174.600 -0.027 0.000 1.163 204 S CA -0.120 58.064 58.200 -0.027 0.000 1.078 204 S CB 2.090 65.288 63.200 -0.003 0.000 0.987 204 S HN 0.382 nan 8.310 nan 0.000 0.482 205 T N 2.673 117.209 114.554 -0.029 0.000 2.888 205 T HA 0.641 4.992 4.350 0.001 0.000 0.284 205 T C -0.722 173.956 174.700 -0.037 0.000 1.017 205 T CA -0.417 61.660 62.100 -0.039 0.000 1.022 205 T CB 1.105 69.948 68.868 -0.042 0.000 1.013 205 T HN 0.400 nan 8.240 nan 0.000 0.465 206 V N 2.901 122.784 119.914 -0.052 0.000 2.733 206 V HA 0.562 4.683 4.120 0.001 0.000 0.306 206 V C -0.557 175.489 176.094 -0.081 0.000 1.084 206 V CA -0.775 61.492 62.300 -0.055 0.000 0.905 206 V CB 2.058 33.851 31.823 -0.050 0.000 1.010 206 V HN 0.905 nan 8.190 nan 0.000 0.424 207 E N 4.020 124.177 120.200 -0.072 0.000 2.293 207 E HA 0.660 5.010 4.350 0.001 0.000 0.270 207 E C -1.527 175.030 176.600 -0.071 0.000 0.879 207 E CA -0.808 55.542 56.400 -0.084 0.000 0.756 207 E CB 2.198 31.862 29.700 -0.060 0.000 1.208 207 E HN 0.654 nan 8.360 nan 0.000 0.428 208 K N 1.939 122.286 120.400 -0.088 0.000 2.426 208 K HA 0.514 4.834 4.320 0.001 0.000 0.251 208 K C -1.260 175.325 176.600 -0.026 0.000 0.941 208 K CA -0.970 55.279 56.287 -0.063 0.000 0.808 208 K CB 2.363 34.810 32.500 -0.087 0.000 1.265 208 K HN 0.416 nan 8.250 nan 0.000 0.432 209 T N 0.988 115.551 114.554 0.015 0.000 2.861 209 T HA 0.462 4.812 4.350 0.001 0.000 0.287 209 T C -0.644 174.126 174.700 0.117 0.000 1.003 209 T CA -0.797 61.350 62.100 0.079 0.000 0.977 209 T CB 1.481 70.389 68.868 0.067 0.000 0.996 209 T HN 0.375 nan 8.240 nan 0.000 0.448 210 V N 0.232 120.278 119.914 0.220 0.000 2.604 210 V HA 1.003 5.123 4.120 0.001 0.000 0.305 210 V C -0.290 176.045 176.094 0.402 0.000 1.043 210 V CA -1.255 61.219 62.300 0.290 0.000 0.888 210 V CB 1.351 33.350 31.823 0.294 0.000 0.995 210 V HN 1.118 nan 8.190 nan 0.000 0.429 211 A N 4.044 127.068 122.820 0.340 0.000 2.386 211 A HA 0.929 5.249 4.320 0.001 0.000 0.311 211 A C -2.852 174.848 177.584 0.193 0.000 1.068 211 A CA -2.124 50.036 52.037 0.205 0.000 0.743 211 A CB 1.720 20.777 19.000 0.095 0.000 1.258 211 A HN 0.695 nan 8.150 nan 0.000 0.429 212 P HA 0.007 nan 4.420 nan 0.000 0.221 212 P C 0.417 177.739 177.300 0.037 0.000 1.287 212 P CA 0.788 63.688 63.100 -0.334 0.000 1.317 212 P CB -0.845 30.402 31.700 -0.754 0.000 1.721 213 T N -0.704 113.979 114.554 0.215 0.000 2.766 213 T HA 0.197 4.548 4.350 0.001 0.000 0.295 213 T C 0.034 174.819 174.700 0.141 0.000 1.024 213 T CA -0.704 61.492 62.100 0.159 0.000 1.018 213 T CB 1.243 70.219 68.868 0.179 0.000 1.002 213 T HN 0.236 nan 8.240 nan 0.000 0.532 214 E N -0.685 119.573 120.200 0.098 0.000 2.191 214 E HA 0.429 4.780 4.350 0.001 0.000 0.263 214 E C 0.199 176.843 176.600 0.073 0.000 0.881 214 E CA -0.551 55.899 56.400 0.083 0.000 0.757 214 E CB 1.230 30.965 29.700 0.058 0.000 1.147 214 E HN 0.953 nan 8.360 nan 0.000 0.414 215 C N 2.956 122.301 119.300 0.075 0.000 5.890 215 C HA -0.206 4.255 4.460 0.001 0.000 0.325 215 C C 0.280 175.313 174.990 0.071 0.000 2.410 215 C CA 1.225 60.281 59.018 0.063 0.000 2.174 215 C CB -1.631 26.139 27.740 0.049 0.000 3.214 215 C HN 0.704 nan 8.230 nan 0.000 0.279 216 S N 0.000 115.748 115.700 0.081 0.000 2.498 216 S HA 0.000 4.471 4.470 0.001 0.000 0.327 216 S CA 0.000 58.252 58.200 0.086 0.000 1.107 216 S CB 0.000 63.242 63.200 0.070 0.000 0.593 216 S HN 0.000 nan 8.310 nan 0.000 0.517