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 3kiw_1_H DATA FIRST_RESID 7 DATA SEQUENCE LPIPVPKGVS VEVAPGRVKV KGPKGELEVP VSPEMRVVVE EGVVRVERPS DATA SEQUENCE DERRHKSLHG LTRTLIANAV KGVSEGYSKE LLIKGIGYRA RLVGRALELT DATA SEQUENCE VGFSHPVVVE PPEGITFEVP EPTRVRVSGI DKQKVGQVAA NIRAIRKPSA DATA SEQUENCE YHEKGIYYAG EPVR 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 7 L HA 0.000 nan 4.340 nan 0.000 0.249 7 L C 0.000 176.870 176.870 -0.001 0.000 1.165 7 L CA 0.000 54.845 54.840 0.008 0.000 0.813 7 L CB 0.000 42.045 42.059 -0.024 0.000 0.961 8 P HA 0.153 nan 4.420 nan 0.000 0.237 8 P C -0.060 177.234 177.300 -0.011 0.000 1.312 8 P CA -0.198 62.895 63.100 -0.012 0.000 0.731 8 P CB 0.173 31.862 31.700 -0.019 0.000 0.990 9 I N -1.297 119.265 120.570 -0.015 0.000 7.265 9 I HA -0.089 4.081 4.170 0.000 0.000 0.126 9 I C -2.714 173.398 176.117 -0.008 0.000 1.836 9 I CA -0.296 60.996 61.300 -0.012 0.000 2.040 9 I CB -1.090 36.902 38.000 -0.013 0.000 3.621 9 I HN 0.179 nan 8.210 nan 0.000 0.170 10 P HA 0.388 nan 4.420 nan 0.000 0.301 10 P C -0.594 176.702 177.300 -0.007 0.000 1.348 10 P CA -0.381 62.715 63.100 -0.007 0.000 0.826 10 P CB 1.724 33.419 31.700 -0.008 0.000 0.945 11 V N 7.212 127.123 119.914 -0.006 0.000 2.364 11 V HA 0.184 4.304 4.120 0.000 0.000 0.272 11 V C -1.406 174.683 176.094 -0.007 0.000 1.036 11 V CA -1.307 60.990 62.300 -0.006 0.000 0.880 11 V CB 0.558 32.379 31.823 -0.004 0.000 0.991 11 V HN 0.548 nan 8.190 nan 0.000 0.460 12 P HA 0.071 nan 4.420 nan 0.000 0.323 12 P C 0.807 178.102 177.300 -0.008 0.000 1.374 12 P CA -0.208 62.886 63.100 -0.010 0.000 0.798 12 P CB 0.459 32.151 31.700 -0.014 0.000 1.763 13 K N -0.068 120.327 120.400 -0.009 0.000 2.260 13 K HA 0.131 4.451 4.320 0.000 0.000 0.191 13 K C 1.242 177.839 176.600 -0.006 0.000 1.076 13 K CA 1.318 57.600 56.287 -0.007 0.000 1.077 13 K CB -1.411 31.085 32.500 -0.008 0.000 1.423 13 K HN 0.408 nan 8.250 nan 0.000 0.462 14 G N 1.271 110.067 108.800 -0.006 0.000 2.800 14 G HA2 0.249 4.209 3.960 0.000 0.000 0.268 14 G HA3 0.249 4.209 3.960 0.000 0.000 0.268 14 G C -0.803 174.094 174.900 -0.004 0.000 0.707 14 G CA 0.398 45.495 45.100 -0.004 0.000 2.070 14 G HN 0.258 nan 8.290 nan 0.000 0.579 15 V N -1.475 118.437 119.914 -0.003 0.000 2.498 15 V HA 0.491 4.612 4.120 0.000 0.000 0.283 15 V C -0.122 175.972 176.094 -0.001 0.000 1.015 15 V CA -1.185 61.113 62.300 -0.003 0.000 0.867 15 V CB 1.127 32.948 31.823 -0.005 0.000 1.025 15 V HN 0.166 nan 8.190 nan 0.000 0.441 16 S N 3.544 119.244 115.700 0.000 0.000 2.439 16 S HA 0.577 5.047 4.470 0.000 0.000 0.282 16 S C 0.095 174.696 174.600 0.001 0.000 1.170 16 S CA -0.487 57.714 58.200 0.001 0.000 1.054 16 S CB 1.401 64.602 63.200 0.001 0.000 0.956 16 S HN 0.730 nan 8.310 nan 0.000 0.490 17 V N 4.205 124.120 119.914 0.001 0.000 2.250 17 V HA 0.295 4.415 4.120 0.000 0.000 0.268 17 V C -0.009 176.086 176.094 0.002 0.000 1.043 17 V CA -0.667 61.635 62.300 0.002 0.000 0.814 17 V CB 0.377 32.200 31.823 0.001 0.000 1.072 17 V HN 0.688 nan 8.190 nan 0.000 0.451 18 E N 2.247 122.449 120.200 0.002 0.000 2.283 18 E HA 0.585 4.935 4.350 0.000 0.000 0.271 18 E C -0.443 176.159 176.600 0.003 0.000 1.031 18 E CA -0.386 56.016 56.400 0.002 0.000 0.868 18 E CB 2.759 32.461 29.700 0.002 0.000 1.094 18 E HN 0.329 nan 8.360 nan 0.000 0.401 19 V N 0.795 120.711 119.914 0.003 0.000 2.732 19 V HA 0.749 4.869 4.120 0.000 0.000 0.310 19 V C 0.352 176.448 176.094 0.003 0.000 1.053 19 V CA -0.459 61.843 62.300 0.003 0.000 0.957 19 V CB 1.540 33.365 31.823 0.003 0.000 1.018 19 V HN 0.866 nan 8.190 nan 0.000 0.452 20 A N 3.742 126.564 122.820 0.004 0.000 2.985 20 A HA 0.822 5.142 4.320 0.000 0.000 0.248 20 A C -2.006 175.581 177.584 0.003 0.000 1.195 20 A CA -0.897 51.142 52.037 0.003 0.000 0.798 20 A CB -0.173 18.829 19.000 0.004 0.000 1.376 20 A HN 0.608 nan 8.150 nan 0.000 0.574 21 P HA 0.034 nan 4.420 nan 0.000 0.211 21 P C 0.836 178.139 177.300 0.005 0.000 1.179 21 P CA 2.184 65.286 63.100 0.004 0.000 0.910 21 P CB 0.111 31.813 31.700 0.005 0.000 0.785 22 G N -2.183 106.621 108.800 0.006 0.000 4.658 22 G HA2 0.214 4.174 3.960 0.000 0.000 0.279 22 G HA3 0.214 4.174 3.960 0.000 0.000 0.279 22 G C 0.250 175.155 174.900 0.009 0.000 0.997 22 G CA -0.311 44.794 45.100 0.008 0.000 0.765 22 G HN 0.112 nan 8.290 nan 0.000 0.442 23 R N -1.034 119.471 120.500 0.008 0.000 3.310 23 R HA 0.887 5.227 4.340 0.000 0.000 0.214 23 R C -1.218 175.086 176.300 0.007 0.000 1.680 23 R CA -0.943 55.161 56.100 0.008 0.000 0.927 23 R CB 1.421 31.724 30.300 0.007 0.000 2.186 23 R HN 0.309 nan 8.270 nan 0.000 0.538 24 V N 0.449 120.367 119.914 0.006 0.000 2.769 24 V HA 0.145 4.265 4.120 0.000 0.000 0.247 24 V C -1.948 174.149 176.094 0.005 0.000 1.794 24 V CA -0.786 61.518 62.300 0.006 0.000 0.860 24 V CB 1.737 33.564 31.823 0.006 0.000 1.327 24 V HN 0.599 nan 8.190 nan 0.000 0.476 25 K N 3.968 124.371 120.400 0.005 0.000 2.139 25 K HA 0.904 5.224 4.320 0.000 0.000 0.243 25 K C -1.263 175.339 176.600 0.004 0.000 0.983 25 K CA -0.883 55.407 56.287 0.004 0.000 0.890 25 K CB 2.327 34.829 32.500 0.004 0.000 1.090 25 K HN 0.519 nan 8.250 nan 0.000 0.445 26 V N 2.576 122.493 119.914 0.005 0.000 2.568 26 V HA 0.149 4.269 4.120 0.000 0.000 0.276 26 V C -0.957 175.140 176.094 0.005 0.000 1.002 26 V CA -0.920 61.382 62.300 0.004 0.000 0.879 26 V CB 1.178 33.004 31.823 0.005 0.000 1.040 26 V HN 0.659 nan 8.190 nan 0.000 0.457 27 K N 2.592 122.994 120.400 0.004 0.000 2.205 27 K HA 0.768 5.088 4.320 0.000 0.000 0.279 27 K C 0.440 177.043 176.600 0.005 0.000 1.027 27 K CA -0.126 56.164 56.287 0.005 0.000 0.932 27 K CB 1.981 34.483 32.500 0.004 0.000 1.032 27 K HN 0.799 nan 8.250 nan 0.000 0.466 28 G N 1.654 110.458 108.800 0.007 0.000 2.660 28 G HA2 0.298 4.258 3.960 0.000 0.000 0.290 28 G HA3 0.298 4.258 3.960 0.000 0.000 0.290 28 G C -2.700 172.205 174.900 0.009 0.000 1.432 28 G CA -1.073 44.031 45.100 0.006 0.000 0.807 28 G HN 0.223 nan 8.290 nan 0.000 0.485 29 P HA 0.122 nan 4.420 nan 0.000 0.259 29 P C 0.713 178.027 177.300 0.024 0.000 1.307 29 P CA 0.753 63.859 63.100 0.010 0.000 0.768 29 P CB 0.216 31.917 31.700 0.001 0.000 1.199 30 K N -2.111 118.308 120.400 0.032 0.000 2.529 30 K HA 0.413 4.733 4.320 0.000 0.000 0.215 30 K C 0.935 177.569 176.600 0.056 0.000 1.286 30 K CA 0.410 56.736 56.287 0.065 0.000 0.997 30 K CB 1.588 34.138 32.500 0.084 0.000 1.063 30 K HN 0.182 nan 8.250 nan 0.000 0.590 31 G N 1.636 110.456 108.800 0.034 0.000 2.347 31 G HA2 -0.099 3.861 3.960 0.000 0.000 0.341 31 G HA3 -0.099 3.861 3.960 0.000 0.000 0.341 31 G C -1.837 173.074 174.900 0.019 0.000 1.287 31 G CA -0.836 44.279 45.100 0.024 0.000 0.984 31 G HN 0.019 nan 8.290 nan 0.000 0.526 32 E N -0.906 119.302 120.200 0.013 0.000 2.212 32 E HA 0.741 5.091 4.350 0.000 0.000 0.270 32 E C -0.616 175.991 176.600 0.011 0.000 0.956 32 E CA -0.905 55.502 56.400 0.010 0.000 0.825 32 E CB 1.305 31.009 29.700 0.007 0.000 1.167 32 E HN 0.516 nan 8.360 nan 0.000 0.400 33 L N 2.673 123.902 121.223 0.010 0.000 2.386 33 L HA 0.444 4.784 4.340 0.000 0.000 0.271 33 L C -0.358 176.516 176.870 0.008 0.000 0.993 33 L CA -0.983 53.863 54.840 0.010 0.000 0.819 33 L CB 1.978 44.044 42.059 0.012 0.000 1.294 33 L HN 0.478 nan 8.230 nan 0.000 0.414 34 E N 2.516 122.720 120.200 0.007 0.000 2.174 34 E HA 0.375 4.725 4.350 0.000 0.000 0.282 34 E C -1.124 175.481 176.600 0.007 0.000 0.992 34 E CA -0.382 56.022 56.400 0.006 0.000 0.803 34 E CB 2.571 32.275 29.700 0.005 0.000 1.090 34 E HN 0.225 nan 8.360 nan 0.000 0.396 35 V N 6.212 126.130 119.914 0.007 0.000 2.305 35 V HA 0.218 4.338 4.120 0.000 0.000 0.275 35 V C -2.134 173.966 176.094 0.009 0.000 1.020 35 V CA -1.825 60.480 62.300 0.008 0.000 0.811 35 V CB 1.254 33.081 31.823 0.007 0.000 1.031 35 V HN 0.481 nan 8.190 nan 0.000 0.439 36 P HA 0.169 nan 4.420 nan 0.000 0.265 36 P C -0.761 176.547 177.300 0.013 0.000 1.193 36 P CA 0.246 63.353 63.100 0.011 0.000 0.765 36 P CB 1.523 33.229 31.700 0.011 0.000 0.823 37 V N 2.057 121.980 119.914 0.014 0.000 2.623 37 V HA 0.174 4.294 4.120 0.000 0.000 0.304 37 V C 0.584 176.690 176.094 0.020 0.000 1.054 37 V CA -0.813 61.497 62.300 0.018 0.000 0.882 37 V CB 1.683 33.516 31.823 0.016 0.000 1.002 37 V HN 0.638 nan 8.190 nan 0.000 0.424 38 S N 4.995 120.711 115.700 0.026 0.000 2.573 38 S HA 0.086 4.556 4.470 0.000 0.000 0.297 38 S C -1.354 173.261 174.600 0.024 0.000 1.280 38 S CA -0.312 57.906 58.200 0.030 0.000 1.061 38 S CB 0.772 63.998 63.200 0.044 0.000 0.812 38 S HN 0.675 nan 8.310 nan 0.000 0.500 39 P HA -0.030 nan 4.420 nan 0.000 0.234 39 P C -0.400 176.903 177.300 0.004 0.000 1.162 39 P CA 0.720 63.828 63.100 0.013 0.000 0.759 39 P CB -0.011 31.699 31.700 0.017 0.000 0.813 40 E N 0.386 120.589 120.200 0.004 0.000 1.964 40 E HA 0.367 4.717 4.350 0.000 0.000 0.264 40 E C 0.225 176.784 176.600 -0.069 0.000 1.120 40 E CA 0.009 56.384 56.400 -0.042 0.000 1.061 40 E CB -0.039 29.644 29.700 -0.027 0.000 1.190 40 E HN 0.119 nan 8.360 nan 0.000 0.459 41 M N 0.768 120.333 119.600 -0.057 0.000 3.490 41 M HA 0.278 4.758 4.480 0.000 0.000 0.306 41 M C -1.643 174.635 176.300 -0.036 0.000 1.248 41 M CA -0.378 54.894 55.300 -0.047 0.000 0.875 41 M CB 1.376 33.972 32.600 -0.007 0.000 1.761 41 M HN 0.026 nan 8.290 nan 0.000 0.529 42 R N 0.515 121.000 120.500 -0.025 0.000 2.522 42 R HA 0.448 4.788 4.340 0.000 0.000 0.418 42 R C -1.536 174.760 176.300 -0.007 0.000 0.973 42 R CA 0.252 56.341 56.100 -0.019 0.000 1.096 42 R CB 0.175 30.459 30.300 -0.028 0.000 1.449 42 R HN 0.596 nan 8.270 nan 0.000 0.622 43 V N -0.366 119.549 119.914 0.002 0.000 2.470 43 V HA 0.623 4.743 4.120 0.000 0.000 0.276 43 V C 0.231 176.328 176.094 0.005 0.000 1.040 43 V CA -0.394 61.911 62.300 0.009 0.000 1.008 43 V CB 1.104 32.937 31.823 0.017 0.000 0.990 43 V HN -0.102 nan 8.190 nan 0.000 0.477 44 V N 3.914 123.830 119.914 0.004 0.000 3.164 44 V HA 0.376 4.496 4.120 0.000 0.000 0.313 44 V C 0.524 176.619 176.094 0.003 0.000 1.188 44 V CA -0.832 61.470 62.300 0.002 0.000 1.058 44 V CB 2.200 34.024 31.823 0.000 0.000 1.110 44 V HN 0.651 nan 8.190 nan 0.000 0.453 45 V N 2.872 122.787 119.914 0.002 0.000 2.032 45 V HA -0.001 4.119 4.120 0.000 0.000 0.233 45 V C 0.784 176.879 176.094 0.002 0.000 1.578 45 V CA 0.256 62.557 62.300 0.002 0.000 1.560 45 V CB -1.951 29.873 31.823 0.001 0.000 1.556 45 V HN 0.874 nan 8.190 nan 0.000 0.496 46 E N 2.118 122.319 120.200 0.003 0.000 2.331 46 E HA 0.400 4.750 4.350 0.000 0.000 0.272 46 E C 0.145 176.747 176.600 0.002 0.000 1.036 46 E CA -0.516 55.885 56.400 0.003 0.000 0.864 46 E CB 1.223 30.925 29.700 0.004 0.000 1.035 46 E HN 0.643 nan 8.360 nan 0.000 0.408 47 E N 0.872 121.073 120.200 0.002 0.000 5.660 47 E HA -0.241 4.109 4.350 0.000 0.000 0.182 47 E C 0.631 177.231 176.600 0.001 0.000 1.497 47 E CA 0.917 57.318 56.400 0.001 0.000 2.554 47 E CB -0.770 28.931 29.700 0.002 0.000 1.999 47 E HN 0.832 nan 8.360 nan 0.000 0.440 48 G N -0.343 108.457 108.800 0.000 0.000 3.327 48 G HA2 0.364 4.324 3.960 0.000 0.000 0.240 48 G HA3 0.364 4.324 3.960 0.000 0.000 0.240 48 G C 0.120 175.020 174.900 -0.001 0.000 1.222 48 G CA 0.642 45.741 45.100 -0.001 0.000 0.871 48 G HN 0.548 nan 8.290 nan 0.000 0.525 49 V N -4.287 115.627 119.914 -0.000 0.000 3.101 49 V HA 0.761 4.881 4.120 0.000 0.000 0.311 49 V C -0.703 175.392 176.094 0.001 0.000 1.536 49 V CA -0.952 61.347 62.300 -0.001 0.000 1.004 49 V CB 1.417 33.239 31.823 -0.001 0.000 1.040 49 V HN -0.144 nan 8.190 nan 0.000 0.480 50 V N 0.220 120.135 119.914 0.001 0.000 3.113 50 V HA 0.875 4.995 4.120 0.000 0.000 0.316 50 V C -0.286 175.813 176.094 0.008 0.000 1.125 50 V CA -0.643 61.660 62.300 0.004 0.000 1.026 50 V CB 1.956 33.780 31.823 0.002 0.000 1.080 50 V HN 1.081 nan 8.190 nan 0.000 0.444 51 R N 0.196 120.705 120.500 0.014 0.000 2.712 51 R HA 0.795 5.135 4.340 0.000 0.000 0.272 51 R C -2.476 173.850 176.300 0.043 0.000 1.032 51 R CA -0.274 55.841 56.100 0.026 0.000 0.874 51 R CB 2.444 32.759 30.300 0.025 0.000 1.256 51 R HN 0.503 nan 8.270 nan 0.000 0.468 52 V N 1.271 121.235 119.914 0.084 0.000 3.087 52 V HA 0.559 4.679 4.120 0.000 0.000 0.306 52 V C -1.183 175.069 176.094 0.263 0.000 1.187 52 V CA -0.846 61.536 62.300 0.138 0.000 0.999 52 V CB 2.348 34.255 31.823 0.140 0.000 1.049 52 V HN 0.665 nan 8.190 nan 0.000 0.431 53 E N 2.306 122.564 120.200 0.096 0.000 2.343 53 E HA 0.319 4.669 4.350 0.000 0.000 0.288 53 E C -0.873 175.515 176.600 -0.354 0.000 0.907 53 E CA -0.677 55.593 56.400 -0.216 0.000 0.792 53 E CB 2.285 31.911 29.700 -0.123 0.000 1.275 53 E HN 0.862 nan 8.360 nan 0.000 0.402 54 R N 3.317 123.394 120.500 -0.705 0.000 2.679 54 R HA 0.392 4.732 4.340 0.000 0.000 0.269 54 R C -1.599 174.495 176.300 -0.343 0.000 1.076 54 R CA -0.700 55.140 56.100 -0.433 0.000 1.160 54 R CB 0.418 30.499 30.300 -0.364 0.000 1.054 54 R HN 0.147 nan 8.270 nan 0.000 0.507 55 P HA 0.026 nan 4.420 nan 0.000 0.217 55 P C -0.325 176.901 177.300 -0.124 0.000 1.153 55 P CA 0.562 63.510 63.100 -0.253 0.000 0.843 55 P CB 0.370 31.905 31.700 -0.275 0.000 0.794 56 S N -0.200 115.481 115.700 -0.032 0.000 2.715 56 S HA 0.339 4.809 4.470 0.000 0.000 0.307 56 S C -0.153 174.547 174.600 0.167 0.000 1.119 56 S CA -0.582 57.722 58.200 0.174 0.000 0.937 56 S CB 1.103 64.508 63.200 0.341 0.000 1.150 56 S HN -0.069 nan 8.310 nan 0.000 0.521 57 D N 1.746 122.207 120.400 0.103 0.000 2.894 57 D HA 0.213 4.853 4.640 0.000 0.000 0.248 57 D C -0.290 176.045 176.300 0.058 0.000 1.291 57 D CA 0.065 54.107 54.000 0.070 0.000 0.840 57 D CB 0.146 40.968 40.800 0.037 0.000 1.044 57 D HN 0.454 nan 8.370 nan 0.000 0.484 58 E N 0.040 120.282 120.200 0.071 0.000 2.283 58 E HA 0.249 4.599 4.350 0.000 0.000 0.271 58 E C 0.981 177.566 176.600 -0.025 0.000 1.031 58 E CA -0.760 55.618 56.400 -0.037 0.000 0.868 58 E CB 1.886 31.462 29.700 -0.207 0.000 1.094 58 E HN -0.170 nan 8.360 nan 0.000 0.401 59 R N 1.782 122.258 120.500 -0.041 0.000 2.196 59 R HA -0.257 4.083 4.340 0.000 0.000 0.227 59 R C 2.068 178.367 176.300 -0.002 0.000 1.108 59 R CA 2.518 58.609 56.100 -0.015 0.000 0.884 59 R CB -0.465 29.820 30.300 -0.025 0.000 0.839 59 R HN 0.581 nan 8.270 nan 0.000 0.431 60 R N -1.330 119.145 120.500 -0.042 0.000 2.204 60 R HA -0.211 4.129 4.340 0.000 0.000 0.253 60 R C 2.274 178.626 176.300 0.088 0.000 1.172 60 R CA 2.178 58.273 56.100 -0.007 0.000 0.994 60 R CB -0.985 29.286 30.300 -0.049 0.000 0.874 60 R HN 0.595 nan 8.270 nan 0.000 0.462 61 H N 0.774 119.857 119.070 0.022 0.000 2.284 61 H HA 0.047 4.603 4.556 0.000 0.000 0.304 61 H C 1.901 177.263 175.328 0.057 0.000 1.069 61 H CA 1.015 57.080 56.048 0.028 0.000 1.327 61 H CB 0.098 29.864 29.762 0.006 0.000 1.387 61 H HN 0.129 nan 8.280 nan 0.000 0.498 62 K N 0.587 121.106 120.400 0.198 0.000 2.089 62 K HA -0.166 4.154 4.320 0.000 0.000 0.210 62 K C 2.414 179.094 176.600 0.132 0.000 1.048 62 K CA 1.612 57.992 56.287 0.155 0.000 0.926 62 K CB -0.146 32.416 32.500 0.104 0.000 0.714 62 K HN 0.139 nan 8.250 nan 0.000 0.448 63 S N 1.437 117.198 115.700 0.102 0.000 2.370 63 S HA -0.110 4.360 4.470 0.000 0.000 0.226 63 S C 1.954 176.600 174.600 0.076 0.000 1.033 63 S CA 1.171 59.414 58.200 0.072 0.000 1.011 63 S CB -0.223 63.010 63.200 0.055 0.000 0.852 63 S HN 0.224 nan 8.310 nan 0.000 0.457 64 L N 0.153 121.439 121.223 0.105 0.000 2.131 64 L HA 0.027 4.367 4.340 0.000 0.000 0.206 64 L C 1.456 178.391 176.870 0.107 0.000 1.087 64 L CA 0.862 55.759 54.840 0.095 0.000 0.767 64 L CB -0.610 41.512 42.059 0.105 0.000 0.917 64 L HN 0.301 nan 8.230 nan 0.000 0.441 65 H N 0.572 119.658 119.070 0.027 0.000 3.319 65 H HA 0.236 4.792 4.556 0.000 0.000 0.213 65 H C 0.709 176.045 175.328 0.014 0.000 1.782 65 H CA 0.289 56.344 56.048 0.012 0.000 1.339 65 H CB -0.427 29.340 29.762 0.007 0.000 1.651 65 H HN 0.276 nan 8.280 nan 0.000 0.622 66 G N 0.986 109.726 108.800 -0.099 0.000 4.180 66 G HA2 -0.187 3.773 3.960 0.000 0.000 0.166 66 G HA3 -0.187 3.773 3.960 0.000 0.000 0.166 66 G C 0.798 175.665 174.900 -0.054 0.000 0.816 66 G CA 0.255 45.288 45.100 -0.111 0.000 0.880 66 G HN 0.417 nan 8.290 nan 0.000 0.399 67 L N 1.877 123.090 121.223 -0.017 0.000 2.131 67 L HA 0.306 4.646 4.340 0.000 0.000 0.206 67 L C 2.467 179.331 176.870 -0.009 0.000 1.087 67 L CA 3.113 57.951 54.840 -0.003 0.000 0.767 67 L CB -0.469 41.599 42.059 0.016 0.000 0.917 67 L HN 0.174 nan 8.230 nan 0.000 0.441 68 T N -1.212 113.336 114.554 -0.010 0.000 2.939 68 T HA -0.058 4.292 4.350 0.000 0.000 0.254 68 T C 1.867 176.546 174.700 -0.035 0.000 1.041 68 T CA 0.722 62.818 62.100 -0.008 0.000 1.142 68 T CB -0.295 68.583 68.868 0.018 0.000 0.874 68 T HN 0.278 nan 8.240 nan 0.000 0.452 69 R N 1.030 121.478 120.500 -0.088 0.000 2.244 69 R HA -0.185 4.155 4.340 0.000 0.000 0.252 69 R C 1.433 177.685 176.300 -0.080 0.000 1.177 69 R CA 1.731 57.747 56.100 -0.140 0.000 1.004 69 R CB -0.292 29.837 30.300 -0.285 0.000 0.873 69 R HN 0.340 nan 8.270 nan 0.000 0.469 70 T N -0.033 114.488 114.554 -0.055 0.000 3.286 70 T HA 0.137 4.487 4.350 0.000 0.000 0.237 70 T C 1.619 176.307 174.700 -0.019 0.000 0.969 70 T CA 0.222 62.302 62.100 -0.034 0.000 1.298 70 T CB -0.220 68.631 68.868 -0.028 0.000 1.053 70 T HN 0.075 nan 8.240 nan 0.000 0.402 71 L N 1.496 122.711 121.223 -0.013 0.000 2.232 71 L HA -0.228 4.112 4.340 0.000 0.000 0.219 71 L C 2.182 179.050 176.870 -0.003 0.000 1.086 71 L CA 1.168 56.006 54.840 -0.004 0.000 0.789 71 L CB -0.596 41.464 42.059 0.001 0.000 0.890 71 L HN 0.326 nan 8.230 nan 0.000 0.441 72 I N -0.606 119.960 120.570 -0.006 0.000 2.188 72 I HA -0.166 4.004 4.170 0.000 0.000 0.237 72 I C 2.845 178.959 176.117 -0.006 0.000 1.073 72 I CA 1.518 62.816 61.300 -0.004 0.000 1.359 72 I CB -1.829 36.169 38.000 -0.004 0.000 1.083 72 I HN 0.165 nan 8.210 nan 0.000 0.412 73 A N 1.649 124.462 122.820 -0.011 0.000 2.009 73 A HA -0.259 4.061 4.320 0.000 0.000 0.222 73 A C 2.054 179.633 177.584 -0.009 0.000 1.175 73 A CA 2.112 54.142 52.037 -0.011 0.000 0.651 73 A CB -0.904 18.087 19.000 -0.016 0.000 0.815 73 A HN 0.543 nan 8.150 nan 0.000 0.459 74 N N 0.105 118.801 118.700 -0.006 0.000 2.216 74 N HA -0.068 4.672 4.740 0.000 0.000 0.183 74 N C 1.927 177.438 175.510 0.002 0.000 1.017 74 N CA 1.421 54.470 53.050 -0.002 0.000 0.861 74 N CB -0.499 37.988 38.487 0.000 0.000 0.986 74 N HN 0.507 nan 8.380 nan 0.000 0.428 75 A N 1.111 123.932 122.820 0.002 0.000 1.969 75 A HA -0.030 4.290 4.320 0.000 0.000 0.218 75 A C 2.517 180.102 177.584 0.003 0.000 1.169 75 A CA 0.917 52.957 52.037 0.005 0.000 0.635 75 A CB -0.600 18.403 19.000 0.005 0.000 0.810 75 A HN 0.066 nan 8.150 nan 0.000 0.445 76 V N 0.367 120.280 119.914 -0.002 0.000 2.216 76 V HA -0.279 3.841 4.120 0.000 0.000 0.242 76 V C 2.368 178.457 176.094 -0.009 0.000 1.042 76 V CA 2.303 64.600 62.300 -0.005 0.000 0.991 76 V CB -0.769 31.050 31.823 -0.008 0.000 0.633 76 V HN 0.532 nan 8.190 nan 0.000 0.449 77 K N 0.251 120.643 120.400 -0.013 0.000 2.228 77 K HA -0.188 4.132 4.320 0.000 0.000 0.205 77 K C 2.125 178.713 176.600 -0.020 0.000 1.045 77 K CA 1.387 57.661 56.287 -0.021 0.000 0.931 77 K CB -0.715 31.772 32.500 -0.021 0.000 0.727 77 K HN 0.613 nan 8.250 nan 0.000 0.458 78 G N 1.195 109.993 108.800 -0.003 0.000 2.440 78 G HA2 -0.227 3.733 3.960 0.000 0.000 0.218 78 G HA3 -0.227 3.733 3.960 0.000 0.000 0.218 78 G C 1.373 176.285 174.900 0.019 0.000 1.154 78 G CA 1.231 46.340 45.100 0.014 0.000 0.767 78 G HN 0.304 nan 8.290 nan 0.000 0.552 79 V N -0.709 119.211 119.914 0.009 0.000 3.577 79 V HA 0.417 4.537 4.120 0.000 0.000 0.294 79 V C 0.681 176.770 176.094 -0.009 0.000 1.317 79 V CA 0.577 62.885 62.300 0.012 0.000 1.169 79 V CB -0.255 31.575 31.823 0.012 0.000 1.011 79 V HN 0.424 nan 8.190 nan 0.000 0.426 80 S N -0.436 115.243 115.700 -0.034 0.000 2.359 80 S HA 0.485 4.955 4.470 0.000 0.000 0.148 80 S C -0.383 174.154 174.600 -0.105 0.000 1.610 80 S CA -0.354 57.812 58.200 -0.057 0.000 1.274 80 S CB -0.275 62.901 63.200 -0.040 0.000 1.380 80 S HN 0.646 nan 8.310 nan 0.000 0.380 81 E N -0.099 119.991 120.200 -0.183 0.000 7.199 81 E HA -0.123 4.227 4.350 0.000 0.000 0.263 81 E C 0.369 176.829 176.600 -0.233 0.000 1.009 81 E CA 0.537 56.735 56.400 -0.337 0.000 1.473 81 E CB -1.234 28.316 29.700 -0.250 0.000 0.927 81 E HN 0.919 nan 8.360 nan 0.000 0.276 82 G N 1.950 110.605 108.800 -0.241 0.000 3.941 82 G HA2 0.133 4.093 3.960 0.000 0.000 0.222 82 G HA3 0.133 4.093 3.960 0.000 0.000 0.222 82 G C 0.518 175.490 174.900 0.120 0.000 1.118 82 G CA -0.124 44.959 45.100 -0.029 0.000 0.880 82 G HN 0.490 nan 8.290 nan 0.000 0.546 83 Y N 1.405 121.706 120.300 0.001 0.000 2.169 83 Y HA 0.089 4.639 4.550 0.000 0.000 0.219 83 Y C 1.918 177.821 175.900 0.005 0.000 0.994 83 Y CA 1.071 59.175 58.100 0.007 0.000 0.986 83 Y CB -0.712 37.756 38.460 0.013 0.000 0.961 83 Y HN 0.299 nan 8.280 nan 0.000 0.518 84 S N -0.318 115.510 115.700 0.214 0.000 3.859 84 S HA -0.223 4.247 4.470 0.000 0.000 0.678 84 S C -1.067 173.575 174.600 0.071 0.000 1.658 84 S CA 0.444 58.702 58.200 0.096 0.000 1.761 84 S CB -0.598 62.627 63.200 0.042 0.000 0.350 84 S HN 0.553 nan 8.310 nan 0.000 1.312 85 K N 0.715 121.128 120.400 0.022 0.000 6.074 85 K HA -0.136 4.184 4.320 0.000 0.000 0.850 85 K C -0.699 175.910 176.600 0.016 0.000 2.043 85 K CA 1.232 57.507 56.287 -0.020 0.000 1.609 85 K CB -1.280 31.192 32.500 -0.047 0.000 2.376 85 K HN 0.822 nan 8.250 nan 0.000 0.262 86 E N 3.804 124.012 120.200 0.013 0.000 2.293 86 E HA 0.635 4.985 4.350 0.000 0.000 0.270 86 E C -0.606 176.039 176.600 0.076 0.000 0.879 86 E CA -1.169 55.258 56.400 0.045 0.000 0.756 86 E CB 1.827 31.555 29.700 0.046 0.000 1.208 86 E HN 0.319 nan 8.360 nan 0.000 0.428 87 L N 2.358 123.635 121.223 0.090 0.000 2.317 87 L HA 0.394 4.734 4.340 0.000 0.000 0.281 87 L C -0.637 176.296 176.870 0.105 0.000 1.024 87 L CA -1.368 53.556 54.840 0.139 0.000 0.810 87 L CB 1.096 43.233 42.059 0.131 0.000 1.240 87 L HN 0.437 nan 8.230 nan 0.000 0.427 88 L N 4.918 126.223 121.223 0.137 0.000 2.335 88 L HA 0.379 4.719 4.340 0.000 0.000 0.268 88 L C 0.057 177.011 176.870 0.140 0.000 1.037 88 L CA -0.652 54.250 54.840 0.103 0.000 0.895 88 L CB 0.152 42.253 42.059 0.070 0.000 1.266 88 L HN 0.528 nan 8.230 nan 0.000 0.439 89 I N 0.840 121.478 120.570 0.113 0.000 2.813 89 I HA 0.315 4.485 4.170 0.000 0.000 0.287 89 I C 0.287 176.478 176.117 0.123 0.000 1.196 89 I CA 0.733 62.115 61.300 0.136 0.000 1.421 89 I CB 0.295 38.359 38.000 0.107 0.000 1.365 89 I HN 0.367 nan 8.210 nan 0.000 0.591 90 K N 3.788 124.275 120.400 0.144 0.000 2.409 90 K HA 0.828 5.148 4.320 0.000 0.000 0.252 90 K C -0.335 176.216 176.600 -0.082 0.000 1.036 90 K CA -0.298 56.018 56.287 0.049 0.000 0.871 90 K CB 1.652 34.198 32.500 0.077 0.000 1.374 90 K HN 1.256 nan 8.250 nan 0.000 0.459 91 G N 0.598 109.301 108.800 -0.163 0.000 2.788 91 G HA2 -0.139 3.821 3.960 0.000 0.000 0.686 91 G HA3 -0.139 3.821 3.960 0.000 0.000 0.686 91 G C 0.614 175.407 174.900 -0.178 0.000 1.147 91 G CA -0.393 44.486 45.100 -0.367 0.000 0.755 91 G HN 0.446 nan 8.290 nan 0.000 0.634 92 I N 1.929 122.425 120.570 -0.122 0.000 2.392 92 I HA -0.158 4.012 4.170 0.000 0.000 0.171 92 I C 3.023 179.209 176.117 0.116 0.000 0.970 92 I CA 1.888 63.190 61.300 0.003 0.000 1.314 92 I CB -0.756 37.250 38.000 0.010 0.000 1.065 92 I HN 0.866 nan 8.210 nan 0.000 0.402 93 G N -0.015 108.898 108.800 0.189 0.000 2.568 93 G HA2 -0.215 3.745 3.960 0.000 0.000 0.220 93 G HA3 -0.215 3.745 3.960 0.000 0.000 0.220 93 G C 0.250 175.292 174.900 0.237 0.000 1.104 93 G CA 0.444 45.660 45.100 0.194 0.000 0.738 93 G HN 0.236 nan 8.290 nan 0.000 0.574 94 Y N 0.970 121.254 120.300 -0.025 0.000 2.436 94 Y HA 0.454 5.004 4.550 0.000 0.000 0.336 94 Y C 1.043 176.933 175.900 -0.016 0.000 1.049 94 Y CA -1.210 56.873 58.100 -0.029 0.000 1.294 94 Y CB 0.446 38.886 38.460 -0.034 0.000 1.179 94 Y HN 0.304 nan 8.280 nan 0.000 0.520 95 R N 1.130 121.688 120.500 0.097 0.000 2.692 95 R HA 0.946 5.286 4.340 0.000 0.000 0.269 95 R C -2.009 174.302 176.300 0.018 0.000 1.030 95 R CA -1.155 54.977 56.100 0.054 0.000 0.882 95 R CB 1.375 31.697 30.300 0.036 0.000 1.250 95 R HN 0.582 nan 8.270 nan 0.000 0.465 96 A N 2.073 124.899 122.820 0.010 0.000 2.350 96 A HA 0.728 5.048 4.320 0.000 0.000 0.324 96 A C -0.768 176.808 177.584 -0.013 0.000 1.118 96 A CA -0.868 51.162 52.037 -0.012 0.000 0.783 96 A CB 1.692 20.676 19.000 -0.026 0.000 1.236 96 A HN 0.804 nan 8.150 nan 0.000 0.457 97 R N 1.114 121.603 120.500 -0.018 0.000 3.018 97 R HA 0.833 5.173 4.340 0.000 0.000 0.243 97 R C -1.976 174.322 176.300 -0.004 0.000 1.315 97 R CA -0.671 55.424 56.100 -0.008 0.000 1.039 97 R CB 1.299 31.594 30.300 -0.007 0.000 1.315 97 R HN 0.645 nan 8.270 nan 0.000 0.492 98 L N 0.732 121.962 121.223 0.012 0.000 2.401 98 L HA 0.533 4.873 4.340 0.000 0.000 0.266 98 L C -1.629 175.260 176.870 0.031 0.000 0.991 98 L CA -0.564 54.296 54.840 0.034 0.000 0.818 98 L CB 2.416 44.503 42.059 0.047 0.000 1.321 98 L HN 0.330 nan 8.230 nan 0.000 0.413 99 V N 5.315 125.255 119.914 0.042 0.000 2.516 99 V HA 0.752 4.872 4.120 0.000 0.000 0.271 99 V C 0.450 176.565 176.094 0.036 0.000 0.992 99 V CA 0.233 62.551 62.300 0.030 0.000 0.857 99 V CB 0.366 32.201 31.823 0.021 0.000 1.047 99 V HN 1.182 nan 8.190 nan 0.000 0.455 100 G N 4.955 113.773 108.800 0.030 0.000 2.593 100 G HA2 -0.230 3.730 3.960 0.000 0.000 0.237 100 G HA3 -0.230 3.730 3.960 0.000 0.000 0.237 100 G C 0.473 175.394 174.900 0.035 0.000 1.312 100 G CA 0.316 45.430 45.100 0.024 0.000 0.896 100 G HN 0.620 nan 8.290 nan 0.000 0.574 101 R N 0.734 121.246 120.500 0.020 0.000 2.316 101 R HA 0.347 4.687 4.340 0.000 0.000 0.202 101 R C 1.626 177.968 176.300 0.070 0.000 1.029 101 R CA 0.822 56.930 56.100 0.013 0.000 1.018 101 R CB -0.334 29.940 30.300 -0.044 0.000 0.888 101 R HN 0.899 nan 8.270 nan 0.000 0.471 102 A N 1.351 124.226 122.820 0.092 0.000 2.313 102 A HA 0.351 4.671 4.320 0.000 0.000 0.261 102 A C -0.489 177.222 177.584 0.212 0.000 1.090 102 A CA -0.441 51.694 52.037 0.163 0.000 0.807 102 A CB 0.492 19.549 19.000 0.094 0.000 1.055 102 A HN 0.163 nan 8.150 nan 0.000 0.492 103 L N 0.286 121.645 121.223 0.227 0.000 2.343 103 L HA 0.497 4.837 4.340 0.000 0.000 0.278 103 L C -0.244 176.632 176.870 0.011 0.000 0.996 103 L CA 0.014 54.893 54.840 0.064 0.000 0.831 103 L CB 1.459 43.410 42.059 -0.181 0.000 1.232 103 L HN 0.764 nan 8.230 nan 0.000 0.413 104 E N 6.448 126.645 120.200 -0.005 0.000 2.267 104 E HA 0.305 4.655 4.350 0.000 0.000 0.241 104 E C -1.328 175.254 176.600 -0.031 0.000 0.950 104 E CA -0.580 55.810 56.400 -0.016 0.000 0.776 104 E CB 0.547 30.237 29.700 -0.016 0.000 1.207 104 E HN 0.748 nan 8.360 nan 0.000 0.436 105 L N 1.874 123.076 121.223 -0.036 0.000 2.265 105 L HA 0.580 4.920 4.340 0.000 0.000 0.288 105 L C -0.027 176.820 176.870 -0.037 0.000 1.058 105 L CA -0.773 54.046 54.840 -0.036 0.000 0.809 105 L CB 1.176 43.212 42.059 -0.038 0.000 1.179 105 L HN 0.175 nan 8.230 nan 0.000 0.429 106 T N 1.157 115.676 114.554 -0.060 0.000 2.743 106 T HA 0.549 4.899 4.350 0.000 0.000 0.292 106 T C -0.009 174.559 174.700 -0.221 0.000 0.972 106 T CA -0.558 61.482 62.100 -0.100 0.000 0.967 106 T CB 1.185 69.998 68.868 -0.092 0.000 0.926 106 T HN 0.777 nan 8.240 nan 0.000 0.459 107 V N 0.815 120.516 119.914 -0.356 0.000 2.380 107 V HA 0.767 4.887 4.120 0.000 0.000 0.268 107 V C 1.010 176.286 176.094 -1.363 0.000 1.008 107 V CA -0.010 61.750 62.300 -0.900 0.000 0.823 107 V CB 0.044 31.610 31.823 -0.427 0.000 1.053 107 V HN 1.313 nan 8.190 nan 0.000 0.446 108 G N 3.536 111.475 108.800 -1.436 0.000 2.480 108 G HA2 -0.321 3.639 3.960 0.000 0.000 0.246 108 G HA3 -0.321 3.639 3.960 0.000 0.000 0.246 108 G C -0.086 174.583 174.900 -0.385 0.000 1.073 108 G CA 0.790 45.406 45.100 -0.808 0.000 0.643 108 G HN 0.815 nan 8.290 nan 0.000 0.525 109 F N 2.270 122.103 119.950 -0.194 0.000 2.518 109 F HA 0.408 4.935 4.527 0.000 0.000 0.359 109 F C 1.911 177.687 175.800 -0.040 0.000 1.118 109 F CA -0.105 57.850 58.000 -0.075 0.000 1.287 109 F CB 1.057 40.030 39.000 -0.045 0.000 1.132 109 F HN 0.216 nan 8.300 nan 0.000 0.587 110 S N 0.600 116.434 115.700 0.224 0.000 2.894 110 S HA 0.007 4.477 4.470 0.000 0.000 0.231 110 S C -0.178 174.551 174.600 0.215 0.000 0.971 110 S CA 0.306 58.595 58.200 0.148 0.000 1.005 110 S CB -1.154 62.112 63.200 0.109 0.000 0.799 110 S HN 0.735 nan 8.310 nan 0.000 0.527 111 H N 0.724 119.839 119.070 0.075 0.000 3.123 111 H HA 0.404 4.960 4.556 0.000 0.000 0.346 111 H C -3.043 172.316 175.328 0.052 0.000 1.138 111 H CA -1.093 54.977 56.048 0.037 0.000 1.273 111 H CB 1.732 31.495 29.762 0.002 0.000 1.926 111 H HN -0.015 nan 8.280 nan 0.000 0.524 112 P HA 0.125 nan 4.420 nan 0.000 0.276 112 P C -0.763 176.474 177.300 -0.105 0.000 1.235 112 P CA -0.343 62.659 63.100 -0.162 0.000 0.772 112 P CB 1.319 32.897 31.700 -0.203 0.000 0.871 113 V N 4.770 124.680 119.914 -0.007 0.000 2.334 113 V HA 0.092 4.212 4.120 0.000 0.000 0.267 113 V C 0.782 176.879 176.094 0.005 0.000 1.040 113 V CA -0.653 61.658 62.300 0.018 0.000 0.866 113 V CB 1.063 32.925 31.823 0.066 0.000 1.019 113 V HN 0.414 nan 8.190 nan 0.000 0.468 114 V N 4.125 124.042 119.914 0.005 0.000 2.389 114 V HA 0.490 4.610 4.120 0.000 0.000 0.264 114 V C -0.042 176.079 176.094 0.045 0.000 1.049 114 V CA -0.359 61.951 62.300 0.018 0.000 0.932 114 V CB 1.053 32.884 31.823 0.013 0.000 1.011 114 V HN 0.455 nan 8.190 nan 0.000 0.475 115 V N 5.639 125.593 119.914 0.067 0.000 2.220 115 V HA 0.294 4.414 4.120 0.000 0.000 0.265 115 V C 0.538 176.766 176.094 0.222 0.000 1.078 115 V CA -0.423 61.948 62.300 0.117 0.000 0.872 115 V CB 0.680 32.565 31.823 0.103 0.000 1.121 115 V HN 1.055 nan 8.190 nan 0.000 0.460 116 E N 7.223 127.513 120.200 0.149 0.000 2.442 116 E HA 0.080 4.430 4.350 0.000 0.000 0.262 116 E C -2.433 174.234 176.600 0.112 0.000 1.004 116 E CA -1.172 55.305 56.400 0.128 0.000 0.928 116 E CB 1.240 30.971 29.700 0.051 0.000 0.937 116 E HN 0.375 nan 8.360 nan 0.000 0.446 117 P HA 0.261 nan 4.420 nan 0.000 0.286 117 P C -2.497 174.665 177.300 -0.230 0.000 1.269 117 P CA -1.617 61.242 63.100 -0.402 0.000 0.787 117 P CB 0.569 31.627 31.700 -1.070 0.000 0.920 118 P HA 0.088 nan 4.420 nan 0.000 0.276 118 P C 0.198 177.420 177.300 -0.131 0.000 1.230 118 P CA -0.044 62.995 63.100 -0.101 0.000 0.776 118 P CB 0.794 32.461 31.700 -0.055 0.000 0.888 119 E N 1.858 122.000 120.200 -0.097 0.000 2.604 119 E HA -0.044 4.306 4.350 0.000 0.000 0.267 119 E C 1.013 177.557 176.600 -0.095 0.000 0.970 119 E CA 1.414 57.758 56.400 -0.094 0.000 0.956 119 E CB -0.434 29.229 29.700 -0.061 0.000 0.939 119 E HN 0.839 nan 8.360 nan 0.000 0.465 120 G N 3.610 112.347 108.800 -0.105 0.000 2.194 120 G HA2 -0.220 3.740 3.960 0.000 0.000 0.236 120 G HA3 -0.220 3.740 3.960 0.000 0.000 0.236 120 G C 0.154 174.972 174.900 -0.138 0.000 0.987 120 G CA 0.143 45.186 45.100 -0.094 0.000 0.635 120 G HN 0.515 nan 8.290 nan 0.000 0.520 121 I N 0.994 121.443 120.570 -0.200 0.000 2.608 121 I HA 0.563 4.733 4.170 0.000 0.000 0.295 121 I C -0.390 175.500 176.117 -0.379 0.000 1.049 121 I CA -0.793 60.341 61.300 -0.277 0.000 1.063 121 I CB 2.522 40.348 38.000 -0.290 0.000 1.248 121 I HN 0.009 nan 8.210 nan 0.000 0.424 122 T N 5.017 119.357 114.554 -0.356 0.000 2.841 122 T HA 0.541 4.891 4.350 0.000 0.000 0.283 122 T C -0.633 173.996 174.700 -0.118 0.000 1.000 122 T CA -0.392 61.533 62.100 -0.292 0.000 0.977 122 T CB 1.033 69.747 68.868 -0.256 0.000 0.979 122 T HN 0.176 nan 8.240 nan 0.000 0.446 123 F N 1.827 121.740 119.950 -0.061 0.000 2.397 123 F HA 0.490 5.017 4.527 0.000 0.000 0.331 123 F C 0.929 176.716 175.800 -0.021 0.000 1.090 123 F CA -1.028 56.953 58.000 -0.031 0.000 1.065 123 F CB 1.259 40.250 39.000 -0.015 0.000 1.184 123 F HN 0.268 nan 8.300 nan 0.000 0.499 124 E N 2.276 122.593 120.200 0.195 0.000 2.234 124 E HA 0.361 4.711 4.350 0.000 0.000 0.266 124 E C -1.076 175.557 176.600 0.055 0.000 0.877 124 E CA -0.542 55.919 56.400 0.101 0.000 0.758 124 E CB 2.790 32.542 29.700 0.087 0.000 1.170 124 E HN 0.293 nan 8.360 nan 0.000 0.415 125 V N 4.083 124.023 119.914 0.043 0.000 2.405 125 V HA 0.131 4.251 4.120 0.000 0.000 0.253 125 V C -1.385 174.723 176.094 0.023 0.000 0.963 125 V CA -1.001 61.312 62.300 0.021 0.000 1.003 125 V CB 0.623 32.454 31.823 0.013 0.000 1.251 125 V HN 0.506 nan 8.190 nan 0.000 0.520 126 P HA -0.073 nan 4.420 nan 0.000 0.202 126 P C 0.447 177.758 177.300 0.018 0.000 1.171 126 P CA 1.234 64.348 63.100 0.023 0.000 0.925 126 P CB 0.400 32.115 31.700 0.025 0.000 0.760 127 E N -0.313 119.897 120.200 0.016 0.000 2.376 127 E HA 0.081 4.431 4.350 0.000 0.000 0.254 127 E C -1.542 175.066 176.600 0.013 0.000 1.213 127 E CA -1.582 54.825 56.400 0.013 0.000 0.945 127 E CB -0.587 29.120 29.700 0.012 0.000 1.057 127 E HN 0.298 nan 8.360 nan 0.000 0.479 128 P HA -0.028 nan 4.420 nan 0.000 0.240 128 P C 0.822 178.133 177.300 0.018 0.000 1.190 128 P CA 1.058 64.166 63.100 0.013 0.000 0.781 128 P CB 0.222 31.930 31.700 0.014 0.000 0.931 129 T N -4.090 110.476 114.554 0.020 0.000 3.054 129 T HA 0.282 4.632 4.350 0.000 0.000 0.255 129 T C 0.773 175.491 174.700 0.030 0.000 1.035 129 T CA -0.341 61.776 62.100 0.028 0.000 0.941 129 T CB 0.041 68.923 68.868 0.024 0.000 1.026 129 T HN -0.038 nan 8.240 nan 0.000 0.533 130 R N 0.483 120.997 120.500 0.022 0.000 2.534 130 R HA 0.748 5.088 4.340 0.000 0.000 0.301 130 R C -1.807 174.503 176.300 0.016 0.000 0.961 130 R CA -0.709 55.407 56.100 0.025 0.000 0.871 130 R CB 2.653 32.968 30.300 0.024 0.000 1.170 130 R HN 0.089 nan 8.270 nan 0.000 0.446 131 V N 3.904 123.825 119.914 0.012 0.000 2.612 131 V HA 0.392 4.512 4.120 0.000 0.000 0.301 131 V C -0.666 175.431 176.094 0.005 0.000 1.059 131 V CA -0.860 61.431 62.300 -0.015 0.000 0.886 131 V CB 2.133 33.907 31.823 -0.082 0.000 1.007 131 V HN 0.782 nan 8.190 nan 0.000 0.426 132 R N 3.711 124.231 120.500 0.033 0.000 2.732 132 R HA 0.886 5.226 4.340 0.000 0.000 0.278 132 R C -1.658 174.717 176.300 0.126 0.000 0.976 132 R CA -0.744 55.397 56.100 0.068 0.000 0.963 132 R CB 2.083 32.430 30.300 0.079 0.000 1.150 132 R HN 0.326 nan 8.270 nan 0.000 0.478 133 V N 2.361 122.363 119.914 0.146 0.000 2.347 133 V HA 0.263 4.383 4.120 0.000 0.000 0.280 133 V C -0.418 175.753 176.094 0.128 0.000 1.021 133 V CA -0.624 61.817 62.300 0.234 0.000 0.847 133 V CB 1.408 33.373 31.823 0.236 0.000 0.990 133 V HN 0.846 nan 8.190 nan 0.000 0.444 134 S N 3.791 119.516 115.700 0.041 0.000 2.422 134 S HA 0.731 5.201 4.470 0.000 0.000 0.298 134 S C 0.431 174.865 174.600 -0.278 0.000 1.118 134 S CA -0.426 57.688 58.200 -0.142 0.000 1.083 134 S CB 1.278 64.242 63.200 -0.395 0.000 0.971 134 S HN 1.027 nan 8.310 nan 0.000 0.478 135 G N 1.314 110.070 108.800 -0.072 0.000 2.638 135 G HA2 0.570 4.530 3.960 0.000 0.000 0.302 135 G HA3 0.570 4.530 3.960 0.000 0.000 0.302 135 G C -0.040 174.960 174.900 0.167 0.000 1.365 135 G CA -0.752 44.332 45.100 -0.027 0.000 0.987 135 G HN 0.550 nan 8.290 nan 0.000 0.495 136 I N 0.660 121.289 120.570 0.099 0.000 3.428 136 I HA 0.077 4.247 4.170 0.000 0.000 0.286 136 I C 1.537 177.704 176.117 0.084 0.000 1.287 136 I CA 0.345 61.733 61.300 0.147 0.000 1.396 136 I CB -0.085 37.970 38.000 0.093 0.000 1.062 136 I HN 0.521 nan 8.210 nan 0.000 0.471 137 D N 0.556 120.991 120.400 0.057 0.000 2.502 137 D HA 0.082 4.723 4.640 0.000 0.000 0.271 137 D C 1.567 177.891 176.300 0.040 0.000 1.228 137 D CA 0.519 54.541 54.000 0.037 0.000 1.032 137 D CB 0.812 41.625 40.800 0.021 0.000 0.925 137 D HN 0.041 nan 8.370 nan 0.000 0.248 138 K N -1.734 118.685 120.400 0.032 0.000 1.326 138 K HA -0.161 4.159 4.320 0.000 0.000 0.093 138 K C 1.474 178.088 176.600 0.023 0.000 2.487 138 K CA 0.587 56.891 56.287 0.027 0.000 1.057 138 K CB -1.029 31.483 32.500 0.021 0.000 2.770 138 K HN 0.045 nan 8.250 nan 0.000 0.335 139 Q N 2.165 121.978 119.800 0.021 0.000 2.084 139 Q HA 0.003 4.343 4.340 0.000 0.000 0.202 139 Q C 1.391 177.406 176.000 0.025 0.000 0.978 139 Q CA 2.196 58.012 55.803 0.021 0.000 0.844 139 Q CB 0.078 28.827 28.738 0.018 0.000 0.898 139 Q HN 0.398 nan 8.270 nan 0.000 0.426 140 K N -0.614 119.800 120.400 0.023 0.000 2.001 140 K HA -0.062 4.258 4.320 0.000 0.000 0.208 140 K C 2.103 178.725 176.600 0.037 0.000 1.048 140 K CA 1.458 57.759 56.287 0.024 0.000 0.932 140 K CB -0.253 32.253 32.500 0.009 0.000 0.715 140 K HN 0.084 nan 8.250 nan 0.000 0.437 141 V N 1.094 121.030 119.914 0.036 0.000 2.252 141 V HA -0.249 3.872 4.120 0.000 0.000 0.249 141 V C 2.426 178.548 176.094 0.046 0.000 1.056 141 V CA 2.284 64.613 62.300 0.048 0.000 1.022 141 V CB -1.258 30.591 31.823 0.044 0.000 0.641 141 V HN 0.554 nan 8.190 nan 0.000 0.445 142 G N -1.178 107.639 108.800 0.028 0.000 2.503 142 G HA2 -0.299 3.661 3.960 0.000 0.000 0.221 142 G HA3 -0.299 3.661 3.960 0.000 0.000 0.221 142 G C 1.513 176.454 174.900 0.068 0.000 1.131 142 G CA 0.982 46.098 45.100 0.027 0.000 0.756 142 G HN 0.489 nan 8.290 nan 0.000 0.572 143 Q N -0.098 119.742 119.800 0.067 0.000 1.896 143 Q HA -0.012 4.328 4.340 0.000 0.000 0.205 143 Q C 3.041 179.103 176.000 0.102 0.000 0.978 143 Q CA 1.169 57.019 55.803 0.078 0.000 0.850 143 Q CB -1.046 27.727 28.738 0.058 0.000 0.908 143 Q HN 0.299 nan 8.270 nan 0.000 0.431 144 V N 1.914 121.891 119.914 0.105 0.000 2.428 144 V HA -0.349 3.771 4.120 0.000 0.000 0.255 144 V C 2.364 178.558 176.094 0.167 0.000 1.080 144 V CA 1.902 64.292 62.300 0.150 0.000 1.083 144 V CB -1.248 30.687 31.823 0.186 0.000 0.665 144 V HN 0.403 nan 8.190 nan 0.000 0.461 145 A N 0.165 123.075 122.820 0.150 0.000 1.834 145 A HA -0.155 4.165 4.320 0.000 0.000 0.216 145 A C 2.486 180.234 177.584 0.274 0.000 1.203 145 A CA 2.387 54.528 52.037 0.175 0.000 0.621 145 A CB -1.183 17.859 19.000 0.071 0.000 0.841 145 A HN 0.621 nan 8.150 nan 0.000 0.446 146 A N -0.135 122.868 122.820 0.306 0.000 1.940 146 A HA -0.257 4.063 4.320 0.000 0.000 0.219 146 A C 1.889 179.546 177.584 0.122 0.000 1.176 146 A CA 1.948 54.138 52.037 0.255 0.000 0.631 146 A CB -1.096 18.038 19.000 0.224 0.000 0.814 146 A HN 0.753 nan 8.150 nan 0.000 0.446 147 N N -0.322 118.447 118.700 0.116 0.000 2.104 147 N HA -0.150 4.590 4.740 0.000 0.000 0.190 147 N C 1.535 177.089 175.510 0.074 0.000 1.024 147 N CA 1.432 54.533 53.050 0.085 0.000 0.853 147 N CB -0.186 38.357 38.487 0.093 0.000 1.008 147 N HN 0.393 nan 8.380 nan 0.000 0.424 148 I N 1.112 121.732 120.570 0.083 0.000 2.193 148 I HA -0.192 3.978 4.170 0.000 0.000 0.240 148 I C 2.402 178.540 176.117 0.035 0.000 1.084 148 I CA 1.017 62.344 61.300 0.045 0.000 1.365 148 I CB -1.195 36.808 38.000 0.005 0.000 1.064 148 I HN 0.193 nan 8.210 nan 0.000 0.410 149 R N 1.452 121.977 120.500 0.041 0.000 2.204 149 R HA -0.224 4.116 4.340 0.000 0.000 0.253 149 R C 2.129 178.395 176.300 -0.057 0.000 1.172 149 R CA 1.778 57.855 56.100 -0.039 0.000 0.994 149 R CB -0.098 30.117 30.300 -0.141 0.000 0.874 149 R HN 0.367 nan 8.270 nan 0.000 0.462 150 A N 1.353 124.166 122.820 -0.011 0.000 1.898 150 A HA -0.087 4.233 4.320 0.000 0.000 0.216 150 A C 2.023 179.634 177.584 0.044 0.000 1.181 150 A CA 1.072 53.110 52.037 0.001 0.000 0.620 150 A CB -0.313 18.698 19.000 0.017 0.000 0.819 150 A HN 0.298 nan 8.150 nan 0.000 0.442 151 I N -1.074 119.538 120.570 0.070 0.000 2.285 151 I HA -0.208 3.962 4.170 0.000 0.000 0.253 151 I C 1.374 177.631 176.117 0.233 0.000 1.104 151 I CA 1.797 63.189 61.300 0.154 0.000 1.372 151 I CB -0.915 37.167 38.000 0.138 0.000 1.057 151 I HN 0.435 nan 8.210 nan 0.000 0.431 152 R N 1.292 121.848 120.500 0.093 0.000 2.994 152 R HA 0.114 4.454 4.340 0.000 0.000 0.219 152 R C -0.324 175.943 176.300 -0.054 0.000 1.645 152 R CA -0.434 55.688 56.100 0.036 0.000 1.362 152 R CB 0.320 30.608 30.300 -0.020 0.000 1.572 152 R HN 0.017 nan 8.270 nan 0.000 0.659 153 K N 2.118 122.471 120.400 -0.078 0.000 2.455 153 K HA 0.096 4.416 4.320 0.000 0.000 0.269 153 K C -1.866 174.604 176.600 -0.217 0.000 0.972 153 K CA -0.769 55.411 56.287 -0.178 0.000 0.938 153 K CB 0.142 32.559 32.500 -0.138 0.000 0.931 153 K HN 0.201 nan 8.250 nan 0.000 0.507 154 P HA -0.133 nan 4.420 nan 0.000 0.199 154 P C 0.658 177.872 177.300 -0.142 0.000 1.169 154 P CA 0.757 63.624 63.100 -0.389 0.000 0.900 154 P CB -0.158 31.001 31.700 -0.901 0.000 0.733 155 S N 0.527 116.163 115.700 -0.107 0.000 2.947 155 S HA -0.339 4.131 4.470 0.000 0.000 0.386 155 S C 1.323 175.886 174.600 -0.063 0.000 1.575 155 S CA 1.905 60.062 58.200 -0.072 0.000 1.143 155 S CB -2.453 60.703 63.200 -0.072 0.000 1.172 155 S HN 0.805 nan 8.310 nan 0.000 0.471 156 A N 1.229 124.028 122.820 -0.033 0.000 2.554 156 A HA 0.009 4.329 4.320 0.000 0.000 0.303 156 A C 0.370 177.987 177.584 0.053 0.000 1.416 156 A CA 0.534 52.573 52.037 0.003 0.000 1.186 156 A CB -1.539 17.463 19.000 0.002 0.000 0.839 156 A HN 0.750 nan 8.150 nan 0.000 0.506 157 Y N 2.639 122.855 120.300 -0.141 0.000 3.007 157 Y HA -0.261 4.289 4.550 0.000 0.000 0.224 157 Y C 0.824 176.682 175.900 -0.069 0.000 1.012 157 Y CA 1.647 59.647 58.100 -0.168 0.000 0.803 157 Y CB -1.919 36.502 38.460 -0.066 0.000 1.044 157 Y HN 0.910 nan 8.280 nan 0.000 0.453 158 H N -0.417 118.709 119.070 0.092 0.000 4.339 158 H HA -0.158 4.398 4.556 0.000 0.000 0.258 158 H C 0.898 176.232 175.328 0.010 0.000 0.579 158 H CA 1.115 57.180 56.048 0.029 0.000 0.709 158 H CB -0.209 29.516 29.762 -0.062 0.000 1.090 158 H HN 0.586 nan 8.280 nan 0.000 0.300 159 E N 0.434 120.768 120.200 0.223 0.000 2.613 159 E HA -0.160 4.190 4.350 0.000 0.000 0.303 159 E C -0.466 176.198 176.600 0.107 0.000 1.281 159 E CA 1.621 58.076 56.400 0.092 0.000 1.154 159 E CB -1.022 28.671 29.700 -0.013 0.000 1.822 159 E HN 0.658 nan 8.360 nan 0.000 0.578 160 K N 1.292 121.637 120.400 -0.091 0.000 2.616 160 K HA 0.274 4.594 4.320 0.000 0.000 0.276 160 K C 0.568 177.105 176.600 -0.104 0.000 0.979 160 K CA 1.699 57.811 56.287 -0.291 0.000 1.055 160 K CB -0.590 31.609 32.500 -0.502 0.000 0.826 160 K HN 0.865 nan 8.250 nan 0.000 0.490 161 G N 1.150 109.888 108.800 -0.104 0.000 2.640 161 G HA2 -0.065 3.895 3.960 0.000 0.000 0.686 161 G HA3 -0.065 3.895 3.960 0.000 0.000 0.686 161 G C -0.489 174.391 174.900 -0.033 0.000 1.229 161 G CA -0.641 44.419 45.100 -0.066 0.000 0.796 161 G HN 0.697 nan 8.290 nan 0.000 0.654 162 I N -0.338 120.197 120.570 -0.058 0.000 2.441 162 I HA 0.716 4.886 4.170 0.000 0.000 0.287 162 I C -0.394 175.665 176.117 -0.098 0.000 1.049 162 I CA -0.737 60.579 61.300 0.025 0.000 1.381 162 I CB 0.548 38.569 38.000 0.034 0.000 1.409 162 I HN 0.405 nan 8.210 nan 0.000 0.523 163 Y N 4.587 124.896 120.300 0.015 0.000 2.602 163 Y HA 0.394 4.944 4.550 0.000 0.000 0.330 163 Y C 0.642 176.624 175.900 0.137 0.000 1.114 163 Y CA -0.592 57.520 58.100 0.020 0.000 1.182 163 Y CB 1.025 39.502 38.460 0.029 0.000 1.305 163 Y HN 0.455 nan 8.280 nan 0.000 0.502 164 Y N -0.209 120.212 120.300 0.201 0.000 2.197 164 Y HA 0.221 4.771 4.550 0.000 0.000 0.281 164 Y C 1.521 177.480 175.900 0.099 0.000 1.099 164 Y CA 0.625 58.794 58.100 0.115 0.000 1.092 164 Y CB 0.164 38.677 38.460 0.089 0.000 1.028 164 Y HN 0.620 nan 8.280 nan 0.000 0.489 165 A N -0.921 122.078 122.820 0.297 0.000 2.385 165 A HA 0.180 4.500 4.320 0.000 0.000 0.214 165 A C 0.374 178.040 177.584 0.137 0.000 2.805 165 A CA 0.288 52.416 52.037 0.151 0.000 1.499 165 A CB -1.068 17.988 19.000 0.093 0.000 0.442 165 A HN 0.323 nan 8.150 nan 0.000 0.525 166 G N 0.902 109.827 108.800 0.208 0.000 2.339 166 G HA2 0.501 4.461 3.960 0.000 0.000 0.287 166 G HA3 0.501 4.461 3.960 0.000 0.000 0.287 166 G C -0.238 174.756 174.900 0.156 0.000 1.163 166 G CA -0.151 45.049 45.100 0.167 0.000 0.872 166 G HN 0.402 nan 8.290 nan 0.000 0.464 167 E N 2.146 122.401 120.200 0.092 0.000 2.373 167 E HA 0.205 4.555 4.350 0.000 0.000 0.263 167 E C -1.615 175.054 176.600 0.116 0.000 1.073 167 E CA -1.006 55.428 56.400 0.057 0.000 0.894 167 E CB 0.802 30.504 29.700 0.004 0.000 1.008 167 E HN 0.433 nan 8.360 nan 0.000 0.420 168 P HA 0.135 nan 4.420 nan 0.000 0.277 168 P C -1.071 176.411 177.300 0.303 0.000 1.240 168 P CA -0.356 62.914 63.100 0.284 0.000 0.798 168 P CB 1.119 33.049 31.700 0.383 0.000 0.979 169 V N 3.540 123.685 119.914 0.386 0.000 2.628 169 V HA 0.346 4.466 4.120 0.000 0.000 0.306 169 V C 0.680 177.027 176.094 0.421 0.000 1.045 169 V CA -1.037 61.445 62.300 0.305 0.000 0.905 169 V CB 1.628 33.542 31.823 0.152 0.000 0.997 169 V HN 0.737 nan 8.190 nan 0.000 0.436 170 R N 0.000 120.849 120.500 0.582 0.000 2.786 170 R HA 0.000 4.340 4.340 0.000 0.000 0.208 170 R CA 0.000 56.389 56.100 0.481 0.000 0.921 170 R CB 0.000 30.454 30.300 0.257 0.000 0.687 170 R HN 0.000 nan 8.270 nan 0.000 0.535