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 2q05_1_B DATA FIRST_RESID -7 DATA SEQUENCE ENLYFQGHXD KKSLYKYLLL RSTGDXHRAK SPTIXTRVTN NVYLGNYKNA DATA SEQUENCE XDAPSSEVKF KYVLNLTXDK YTLPNSNINI IHIPLVDDTT TDISKYFDDV DATA SEQUENCE TAFLSKCDQR NEPVLVHCAA GVNRSGAXIL AYLXSKNKES LPXLYFLYVY DATA SEQUENCE HSXRDLRGAF VENPSFKRQI IEKYVIDKN 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 E HA 0.000 nan 4.350 nan 0.000 0.291 -7 E C 0.000 176.632 176.600 0.053 0.000 1.382 -7 E CA 0.000 56.409 56.400 0.015 0.000 0.976 -7 E CB 0.000 29.705 29.700 0.008 0.000 0.812 -6 N N 0.680 119.436 118.700 0.092 0.000 2.330 -6 N HA 0.142 4.882 4.740 -0.000 0.000 0.249 -6 N C 0.922 176.403 175.510 -0.049 0.000 1.413 -6 N CA 0.163 53.233 53.050 0.032 0.000 0.817 -6 N CB 0.087 38.672 38.487 0.163 0.000 1.362 -6 N HN 0.206 nan 8.380 nan 0.000 0.499 -5 L N -2.535 118.642 121.223 -0.077 0.000 2.261 -5 L HA -0.010 4.330 4.340 -0.000 0.000 0.216 -5 L C 1.322 178.009 176.870 -0.306 0.000 1.114 -5 L CA 1.132 55.830 54.840 -0.237 0.000 0.777 -5 L CB -0.927 40.976 42.059 -0.259 0.000 0.910 -5 L HN 0.055 nan 8.230 nan 0.000 0.440 -4 Y N -0.456 119.713 120.300 -0.218 0.000 2.421 -4 Y HA -0.004 4.546 4.550 -0.000 0.000 0.292 -4 Y C 1.715 177.525 175.900 -0.151 0.000 1.136 -4 Y CA 1.102 59.043 58.100 -0.266 0.000 1.255 -4 Y CB -0.388 37.790 38.460 -0.471 0.000 0.991 -4 Y HN 0.146 nan 8.280 nan 0.000 0.552 -3 F N -1.414 118.571 119.950 0.058 0.000 2.653 -3 F HA 0.046 4.573 4.527 -0.000 0.000 0.304 -3 F C 1.860 177.699 175.800 0.064 0.000 1.092 -3 F CA -0.659 57.400 58.000 0.098 0.000 1.279 -3 F CB 0.256 39.374 39.000 0.196 0.000 1.044 -3 F HN -0.074 nan 8.300 nan 0.000 0.564 -2 Q N 1.400 121.263 119.800 0.104 0.000 1.991 -2 Q HA -0.223 4.117 4.340 -0.000 0.000 0.213 -2 Q C 2.275 178.347 176.000 0.120 0.000 1.022 -2 Q CA 2.245 58.050 55.803 0.002 0.000 0.877 -2 Q CB -1.018 27.735 28.738 0.024 0.000 0.970 -2 Q HN 0.377 nan 8.270 nan 0.000 0.414 -1 G N -1.418 107.484 108.800 0.170 0.000 3.155 -1 G HA2 0.074 4.034 3.960 -0.000 0.000 0.213 -1 G HA3 0.074 4.034 3.960 -0.000 0.000 0.213 -1 G C -0.010 175.013 174.900 0.205 0.000 1.196 -1 G CA 0.692 45.893 45.100 0.168 0.000 0.846 -1 G HN 0.548 nan 8.290 nan 0.000 0.516 3 K N 2.372 122.761 120.400 -0.019 0.000 2.148 3 K HA -0.116 4.204 4.320 -0.000 0.000 0.204 3 K C 1.990 178.604 176.600 0.024 0.000 1.050 3 K CA 0.936 57.221 56.287 -0.005 0.000 0.942 3 K CB 0.167 32.548 32.500 -0.198 0.000 0.724 3 K HN 0.460 nan 8.250 nan 0.000 0.446 4 K N 0.748 121.145 120.400 -0.005 0.000 2.031 4 K HA -0.061 4.259 4.320 -0.000 0.000 0.205 4 K C 2.251 178.905 176.600 0.090 0.000 1.049 4 K CA 1.670 57.970 56.287 0.022 0.000 0.939 4 K CB -0.373 32.124 32.500 -0.006 0.000 0.717 4 K HN -0.111 nan 8.250 nan 0.000 0.438 5 S N 0.988 116.735 115.700 0.078 0.000 2.368 5 S HA -0.119 4.351 4.470 -0.000 0.000 0.225 5 S C 1.970 176.677 174.600 0.178 0.000 1.030 5 S CA 1.092 59.352 58.200 0.100 0.000 0.999 5 S CB -0.347 62.884 63.200 0.052 0.000 0.844 5 S HN 0.415 nan 8.310 nan 0.000 0.459 6 L N 0.313 121.661 121.223 0.208 0.000 2.017 6 L HA 0.010 4.350 4.340 -0.000 0.000 0.208 6 L C 1.912 179.001 176.870 0.364 0.000 1.073 6 L CA 1.963 56.979 54.840 0.293 0.000 0.745 6 L CB -0.925 41.298 42.059 0.274 0.000 0.894 6 L HN 0.339 nan 8.230 nan 0.000 0.432 7 Y N 0.002 120.377 120.300 0.125 0.000 2.263 7 Y HA -0.125 4.425 4.550 -0.000 0.000 0.292 7 Y C 2.663 178.616 175.900 0.088 0.000 1.130 7 Y CA 1.420 59.581 58.100 0.102 0.000 1.179 7 Y CB -0.507 37.994 38.460 0.068 0.000 0.998 7 Y HN 0.214 nan 8.280 nan 0.000 0.532 8 K N -0.706 119.840 120.400 0.244 0.000 2.063 8 K HA -0.265 4.055 4.320 -0.000 0.000 0.208 8 K C 2.058 178.739 176.600 0.134 0.000 1.048 8 K CA 1.659 58.039 56.287 0.155 0.000 0.928 8 K CB -0.463 32.117 32.500 0.134 0.000 0.713 8 K HN 0.324 nan 8.250 nan 0.000 0.442 9 Y N 1.133 121.467 120.300 0.057 0.000 2.109 9 Y HA -0.192 4.358 4.550 -0.000 0.000 0.285 9 Y C 1.695 177.576 175.900 -0.031 0.000 1.131 9 Y CA 1.574 59.685 58.100 0.019 0.000 1.121 9 Y CB -0.350 38.141 38.460 0.051 0.000 0.987 9 Y HN -0.033 nan 8.280 nan 0.000 0.495 10 L N -0.304 120.853 121.223 -0.109 0.000 2.012 10 L HA -0.267 4.073 4.340 -0.000 0.000 0.210 10 L C 2.535 179.273 176.870 -0.219 0.000 1.073 10 L CA 1.557 56.262 54.840 -0.225 0.000 0.748 10 L CB -0.770 41.253 42.059 -0.061 0.000 0.891 10 L HN 0.333 nan 8.230 nan 0.000 0.431 11 L N -0.638 120.525 121.223 -0.099 0.000 2.046 11 L HA -0.245 4.095 4.340 -0.000 0.000 0.208 11 L C 2.517 179.333 176.870 -0.090 0.000 1.077 11 L CA 1.191 55.996 54.840 -0.058 0.000 0.747 11 L CB -0.472 41.601 42.059 0.022 0.000 0.896 11 L HN 0.289 nan 8.230 nan 0.000 0.432 12 L N -0.720 120.434 121.223 -0.114 0.000 2.056 12 L HA -0.172 4.168 4.340 -0.000 0.000 0.207 12 L C 2.782 179.532 176.870 -0.199 0.000 1.078 12 L CA 0.942 55.713 54.840 -0.115 0.000 0.749 12 L CB -0.370 41.642 42.059 -0.080 0.000 0.901 12 L HN 0.164 nan 8.230 nan 0.000 0.433 13 R N -0.156 120.110 120.500 -0.390 0.000 2.120 13 R HA -0.095 4.245 4.340 -0.000 0.000 0.234 13 R C 2.212 178.262 176.300 -0.416 0.000 1.123 13 R CA 1.416 57.160 56.100 -0.593 0.000 0.975 13 R CB -0.068 29.517 30.300 -1.191 0.000 0.866 13 R HN 0.175 nan 8.270 nan 0.000 0.446 14 S N -1.146 114.401 115.700 -0.255 0.000 2.562 14 S HA -0.028 4.442 4.470 -0.000 0.000 0.221 14 S C 0.834 175.428 174.600 -0.011 0.000 0.975 14 S CA 1.049 59.228 58.200 -0.034 0.000 0.918 14 S CB 0.599 63.803 63.200 0.007 0.000 0.772 14 S HN 0.553 nan 8.310 nan 0.000 0.531 15 T N -1.783 112.747 114.554 -0.041 0.000 3.293 15 T HA 0.557 4.907 4.350 -0.000 0.000 0.276 15 T C 0.952 175.642 174.700 -0.017 0.000 1.003 15 T CA 0.194 62.284 62.100 -0.017 0.000 0.916 15 T CB 0.355 69.216 68.868 -0.013 0.000 1.134 15 T HN 0.359 nan 8.240 nan 0.000 0.530 16 G N 0.846 109.634 108.800 -0.019 0.000 2.134 16 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.209 16 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.209 16 G C -0.355 174.535 174.900 -0.018 0.000 0.993 16 G CA -0.062 45.032 45.100 -0.009 0.000 0.669 16 G HN 0.756 nan 8.290 nan 0.000 0.519 20 R N 1.606 122.210 120.500 0.174 0.000 2.538 20 R HA 0.366 4.706 4.340 -0.000 0.000 0.282 20 R C -0.105 176.324 176.300 0.214 0.000 1.009 20 R CA 0.542 56.719 56.100 0.129 0.000 1.063 20 R CB 0.026 30.390 30.300 0.108 0.000 0.945 20 R HN 0.832 nan 8.270 nan 0.000 0.414 21 A N 4.752 127.628 122.820 0.094 0.000 2.565 21 A HA -0.001 4.319 4.320 -0.000 0.000 0.237 21 A C 0.014 177.687 177.584 0.148 0.000 1.053 21 A CA 0.581 52.688 52.037 0.116 0.000 0.755 21 A CB 0.168 19.206 19.000 0.063 0.000 0.980 21 A HN 0.737 nan 8.150 nan 0.000 0.506 22 K N 2.049 122.552 120.400 0.172 0.000 2.471 22 K HA 0.400 4.720 4.320 -0.000 0.000 0.252 22 K C -0.647 176.009 176.600 0.092 0.000 0.938 22 K CA -0.379 55.974 56.287 0.110 0.000 0.796 22 K CB 1.377 33.930 32.500 0.089 0.000 1.161 22 K HN 0.680 nan 8.250 nan 0.000 0.425 23 S N 4.859 120.600 115.700 0.069 0.000 2.537 23 S HA 0.136 4.606 4.470 -0.000 0.000 0.286 23 S C -2.200 172.437 174.600 0.061 0.000 1.299 23 S CA -0.978 57.261 58.200 0.066 0.000 1.067 23 S CB 0.082 63.314 63.200 0.053 0.000 0.864 23 S HN 0.482 nan 8.310 nan 0.000 0.494 24 P HA 0.237 nan 4.420 nan 0.000 0.272 24 P C 0.730 178.061 177.300 0.052 0.000 1.240 24 P CA -0.384 62.753 63.100 0.062 0.000 0.791 24 P CB 0.444 32.193 31.700 0.081 0.000 0.978 25 T N -2.685 111.895 114.554 0.042 0.000 3.105 25 T HA 0.242 4.592 4.350 -0.000 0.000 0.257 25 T C 0.988 175.709 174.700 0.035 0.000 0.949 25 T CA -0.079 62.042 62.100 0.034 0.000 0.959 25 T CB -0.477 68.405 68.868 0.024 0.000 1.205 25 T HN 0.453 nan 8.240 nan 0.000 0.496 29 R N 2.617 123.067 120.500 -0.082 0.000 2.205 29 R HA 0.474 4.814 4.340 -0.000 0.000 0.342 29 R C 1.322 177.457 176.300 -0.274 0.000 1.058 29 R CA -0.298 55.518 56.100 -0.473 0.000 0.904 29 R CB 0.370 30.373 30.300 -0.494 0.000 1.089 29 R HN 0.570 nan 8.270 nan 0.000 0.471 30 V N 0.651 120.441 119.914 -0.207 0.000 3.052 30 V HA 0.190 4.310 4.120 -0.000 0.000 0.254 30 V C 0.588 176.642 176.094 -0.067 0.000 1.100 30 V CA 0.927 63.172 62.300 -0.091 0.000 1.112 30 V CB 0.533 32.353 31.823 -0.005 0.000 0.738 30 V HN 0.606 nan 8.190 nan 0.000 0.469 31 T N -0.558 113.941 114.554 -0.092 0.000 2.778 31 T HA 0.297 4.647 4.350 -0.000 0.000 0.293 31 T C 0.555 175.213 174.700 -0.070 0.000 1.144 31 T CA 0.186 62.280 62.100 -0.009 0.000 1.010 31 T CB 1.724 70.680 68.868 0.147 0.000 1.325 31 T HN 0.223 nan 8.240 nan 0.000 0.515 32 N N 1.191 119.885 118.700 -0.009 0.000 2.061 32 N HA -0.077 4.663 4.740 -0.000 0.000 0.193 32 N C 1.058 176.568 175.510 -0.000 0.000 1.030 32 N CA 1.969 55.011 53.050 -0.014 0.000 0.856 32 N CB -0.048 38.446 38.487 0.012 0.000 1.023 32 N HN 0.455 nan 8.380 nan 0.000 0.424 33 N N -1.212 117.517 118.700 0.048 0.000 2.181 33 N HA 0.092 4.832 4.740 -0.000 0.000 0.207 33 N C -0.870 174.788 175.510 0.247 0.000 1.182 33 N CA -0.014 53.128 53.050 0.154 0.000 0.893 33 N CB 1.752 40.309 38.487 0.116 0.000 1.032 33 N HN -0.028 nan 8.380 nan 0.000 0.513 34 V N 2.088 122.063 119.914 0.102 0.000 2.370 34 V HA 0.353 4.473 4.120 -0.000 0.000 0.279 34 V C -0.793 175.351 176.094 0.083 0.000 1.029 34 V CA -0.456 61.942 62.300 0.163 0.000 0.870 34 V CB 0.450 32.330 31.823 0.096 0.000 0.984 34 V HN 0.051 nan 8.190 nan 0.000 0.451 35 Y N 4.282 124.704 120.300 0.204 0.000 2.509 35 Y HA 0.722 5.272 4.550 0.000 0.000 0.341 35 Y C -0.269 175.727 175.900 0.160 0.000 1.038 35 Y CA -1.057 57.164 58.100 0.201 0.000 1.089 35 Y CB 2.135 40.783 38.460 0.313 0.000 1.241 35 Y HN 0.503 nan 8.280 nan 0.000 0.468 36 L N 1.800 123.190 121.223 0.278 0.000 2.341 36 L HA 0.961 5.301 4.340 -0.000 0.000 0.278 36 L C -0.365 176.626 176.870 0.202 0.000 1.005 36 L CA -0.002 54.972 54.840 0.223 0.000 0.818 36 L CB 1.382 43.562 42.059 0.202 0.000 1.259 36 L HN 0.745 nan 8.230 nan 0.000 0.418 37 G N 3.075 111.986 108.800 0.185 0.000 2.682 37 G HA2 0.434 4.394 3.960 -0.000 0.000 0.303 37 G HA3 0.434 4.394 3.960 -0.000 0.000 0.303 37 G C -1.549 173.443 174.900 0.152 0.000 1.341 37 G CA -0.465 44.716 45.100 0.135 0.000 0.784 37 G HN 0.865 nan 8.290 nan 0.000 0.497 38 N N -1.986 116.767 118.700 0.089 0.000 2.813 38 N HA 0.299 5.039 4.740 -0.000 0.000 0.320 38 N C 0.764 176.278 175.510 0.006 0.000 1.315 38 N CA -0.964 52.160 53.050 0.123 0.000 0.871 38 N CB 0.560 39.112 38.487 0.109 0.000 1.241 38 N HN 0.467 nan 8.380 nan 0.000 0.602 39 Y N -0.333 119.938 120.300 -0.048 0.000 2.242 39 Y HA -0.069 4.481 4.550 -0.000 0.000 0.291 39 Y C 2.465 178.192 175.900 -0.289 0.000 1.137 39 Y CA 2.069 60.043 58.100 -0.209 0.000 1.181 39 Y CB 0.035 38.457 38.460 -0.064 0.000 0.989 39 Y HN 0.716 nan 8.280 nan 0.000 0.527 40 K N 0.389 120.782 120.400 -0.010 0.000 2.026 40 K HA -0.228 4.092 4.320 -0.000 0.000 0.208 40 K C 1.591 178.081 176.600 -0.184 0.000 1.048 40 K CA 2.146 58.389 56.287 -0.075 0.000 0.929 40 K CB -0.375 32.119 32.500 -0.010 0.000 0.713 40 K HN 0.484 nan 8.250 nan 0.000 0.439 41 N N 0.788 119.387 118.700 -0.169 0.000 2.094 41 N HA -0.173 4.567 4.740 -0.000 0.000 0.191 41 N C 0.782 176.085 175.510 -0.345 0.000 1.023 41 N CA 0.728 53.664 53.050 -0.191 0.000 0.857 41 N CB -0.315 38.103 38.487 -0.115 0.000 1.013 41 N HN 0.309 nan 8.380 nan 0.000 0.426 45 A N 1.719 124.445 122.820 -0.157 0.000 1.883 45 A HA -0.088 4.232 4.320 -0.000 0.000 0.217 45 A C -0.418 177.188 177.584 0.037 0.000 1.186 45 A CA 1.757 53.727 52.037 -0.112 0.000 0.624 45 A CB -1.389 17.404 19.000 -0.346 0.000 0.822 45 A HN 0.158 nan 8.150 nan 0.000 0.444 46 P HA -0.153 nan 4.420 nan 0.000 0.216 46 P C 1.535 178.848 177.300 0.023 0.000 1.153 46 P CA 2.079 65.190 63.100 0.019 0.000 0.858 46 P CB -0.139 31.557 31.700 -0.007 0.000 0.789 47 S N -2.603 113.101 115.700 0.007 0.000 2.597 47 S HA 0.154 4.624 4.470 -0.000 0.000 0.224 47 S C 0.855 175.461 174.600 0.010 0.000 0.955 47 S CA -0.437 57.765 58.200 0.003 0.000 0.933 47 S CB -0.853 62.342 63.200 -0.009 0.000 0.788 47 S HN 0.020 nan 8.310 nan 0.000 0.488 48 S N 1.088 116.810 115.700 0.037 0.000 2.579 48 S HA 0.137 4.607 4.470 -0.000 0.000 0.275 48 S C 1.264 175.857 174.600 -0.013 0.000 1.345 48 S CA -0.377 57.846 58.200 0.037 0.000 1.031 48 S CB 0.488 63.768 63.200 0.133 0.000 0.892 48 S HN 0.390 nan 8.310 nan 0.000 0.529 49 E N 1.491 121.670 120.200 -0.036 0.000 2.204 49 E HA -0.065 4.285 4.350 -0.000 0.000 0.195 49 E C 0.931 177.454 176.600 -0.127 0.000 0.990 49 E CA 0.686 57.050 56.400 -0.061 0.000 0.821 49 E CB -0.507 29.168 29.700 -0.041 0.000 0.750 49 E HN 0.541 nan 8.360 nan 0.000 0.477 50 V N 1.592 121.367 119.914 -0.232 0.000 2.555 50 V HA 0.102 4.222 4.120 -0.000 0.000 0.286 50 V C -0.075 175.712 176.094 -0.512 0.000 1.044 50 V CA -0.501 61.527 62.300 -0.453 0.000 1.026 50 V CB 0.807 32.165 31.823 -0.775 0.000 0.981 50 V HN -0.141 nan 8.190 nan 0.000 0.480 51 K N 6.786 126.962 120.400 -0.374 0.000 2.111 51 K HA 0.372 4.692 4.320 -0.000 0.000 0.249 51 K C -0.728 175.719 176.600 -0.254 0.000 1.157 51 K CA 0.066 56.214 56.287 -0.231 0.000 1.048 51 K CB -0.391 32.032 32.500 -0.129 0.000 1.498 51 K HN 0.655 nan 8.250 nan 0.000 0.344 52 F N 1.868 121.767 119.950 -0.085 0.000 2.538 52 F HA 0.024 4.551 4.527 -0.000 0.000 0.371 52 F C 1.590 177.347 175.800 -0.071 0.000 1.087 52 F CA 0.295 58.255 58.000 -0.067 0.000 1.250 52 F CB 0.845 39.801 39.000 -0.072 0.000 1.110 52 F HN 0.288 nan 8.300 nan 0.000 0.570 53 K N 2.743 123.216 120.400 0.122 0.000 2.276 53 K HA 0.089 4.409 4.320 -0.000 0.000 0.198 53 K C -0.603 175.800 176.600 -0.328 0.000 1.052 53 K CA 0.673 56.868 56.287 -0.153 0.000 0.984 53 K CB 0.331 32.683 32.500 -0.246 0.000 0.836 53 K HN 0.476 nan 8.250 nan 0.000 0.490 54 Y N -0.690 119.748 120.300 0.230 0.000 2.512 54 Y HA 0.379 4.929 4.550 0.000 0.000 0.348 54 Y C -0.436 175.562 175.900 0.163 0.000 0.990 54 Y CA -1.075 57.155 58.100 0.217 0.000 1.033 54 Y CB 2.143 40.809 38.460 0.343 0.000 1.259 54 Y HN -0.435 nan 8.280 nan 0.000 0.461 55 V N 3.639 123.723 119.914 0.282 0.000 2.577 55 V HA 0.359 4.479 4.120 -0.000 0.000 0.303 55 V C -1.284 174.918 176.094 0.180 0.000 1.042 55 V CA -0.744 61.660 62.300 0.173 0.000 0.872 55 V CB 2.037 33.918 31.823 0.098 0.000 0.998 55 V HN 0.526 nan 8.190 nan 0.000 0.423 56 L N 5.279 126.602 121.223 0.168 0.000 2.264 56 L HA 0.567 4.907 4.340 -0.000 0.000 0.287 56 L C -0.133 176.711 176.870 -0.043 0.000 1.039 56 L CA -0.005 54.873 54.840 0.064 0.000 0.829 56 L CB 0.864 42.977 42.059 0.089 0.000 1.211 56 L HN 0.706 nan 8.230 nan 0.000 0.427 57 N N 4.863 123.513 118.700 -0.084 0.000 2.414 57 N HA 0.257 4.997 4.740 -0.000 0.000 0.256 57 N C -0.076 175.381 175.510 -0.088 0.000 1.029 57 N CA -0.125 52.782 53.050 -0.239 0.000 0.948 57 N CB 0.708 39.173 38.487 -0.037 0.000 1.102 57 N HN 0.738 nan 8.380 nan 0.000 0.496 58 L N 1.767 122.871 121.223 -0.198 0.000 2.728 58 L HA 0.172 4.512 4.340 -0.000 0.000 0.238 58 L C 1.116 177.994 176.870 0.013 0.000 1.143 58 L CA -0.192 54.598 54.840 -0.084 0.000 0.937 58 L CB -0.334 41.663 42.059 -0.104 0.000 1.225 58 L HN 0.608 nan 8.230 nan 0.000 0.507 62 K N 0.893 121.200 120.400 -0.154 0.000 2.185 62 K HA 0.662 4.982 4.320 -0.000 0.000 0.271 62 K C -0.708 175.873 176.600 -0.032 0.000 1.013 62 K CA -0.456 55.637 56.287 -0.323 0.000 0.943 62 K CB 1.187 33.578 32.500 -0.182 0.000 0.998 62 K HN 0.503 nan 8.250 nan 0.000 0.468 63 Y N -2.082 118.170 120.300 -0.079 0.000 2.644 63 Y HA 0.573 5.123 4.550 -0.000 0.000 0.338 63 Y C -1.019 174.865 175.900 -0.028 0.000 1.119 63 Y CA -1.146 56.950 58.100 -0.008 0.000 1.060 63 Y CB 1.442 39.936 38.460 0.057 0.000 1.294 63 Y HN 0.804 nan 8.280 nan 0.000 0.472 64 T N -0.329 114.337 114.554 0.187 0.000 2.916 64 T HA 0.723 5.073 4.350 -0.000 0.000 0.292 64 T C -1.153 173.662 174.700 0.193 0.000 1.064 64 T CA -0.973 61.187 62.100 0.100 0.000 1.011 64 T CB 1.732 70.623 68.868 0.038 0.000 1.152 64 T HN 0.759 nan 8.240 nan 0.000 0.510 65 L N 2.501 123.793 121.223 0.115 0.000 2.445 65 L HA 0.335 4.675 4.340 -0.000 0.000 0.252 65 L C -1.584 175.307 176.870 0.035 0.000 1.105 65 L CA -2.098 52.788 54.840 0.077 0.000 0.943 65 L CB 1.472 43.576 42.059 0.075 0.000 1.277 65 L HN 0.526 nan 8.230 nan 0.000 0.465 66 P HA -0.169 nan 4.420 nan 0.000 0.213 66 P C 0.750 178.055 177.300 0.009 0.000 1.170 66 P CA 1.576 64.686 63.100 0.017 0.000 0.898 66 P CB 0.213 31.923 31.700 0.016 0.000 0.787 67 N N -0.082 118.622 118.700 0.006 0.000 2.289 67 N HA -0.077 4.663 4.740 -0.000 0.000 0.184 67 N C 0.931 176.442 175.510 0.001 0.000 1.016 67 N CA 0.585 53.636 53.050 0.002 0.000 0.872 67 N CB -0.294 38.192 38.487 -0.001 0.000 0.973 67 N HN 0.306 nan 8.380 nan 0.000 0.433 68 S N -0.050 115.652 115.700 0.003 0.000 2.645 68 S HA 0.157 4.627 4.470 -0.000 0.000 0.266 68 S C 0.374 174.972 174.600 -0.002 0.000 1.258 68 S CA -0.733 57.469 58.200 0.003 0.000 0.990 68 S CB 1.323 64.528 63.200 0.009 0.000 0.967 68 S HN 0.108 nan 8.310 nan 0.000 0.556 69 N N -0.289 118.407 118.700 -0.008 0.000 2.321 69 N HA 0.341 5.081 4.740 -0.000 0.000 0.242 69 N C -0.854 174.634 175.510 -0.037 0.000 1.141 69 N CA -0.246 52.791 53.050 -0.021 0.000 0.864 69 N CB -0.319 38.153 38.487 -0.024 0.000 1.100 69 N HN 0.631 nan 8.380 nan 0.000 0.510 70 I N 0.553 121.111 120.570 -0.021 0.000 2.474 70 I HA 0.098 4.268 4.170 -0.000 0.000 0.287 70 I C 0.078 176.171 176.117 -0.039 0.000 1.048 70 I CA -0.503 60.780 61.300 -0.029 0.000 1.383 70 I CB 0.640 38.652 38.000 0.019 0.000 1.412 70 I HN 0.129 nan 8.210 nan 0.000 0.531 71 N N 7.292 125.942 118.700 -0.084 0.000 2.472 71 N HA 0.428 5.168 4.740 -0.000 0.000 0.277 71 N C -0.671 174.896 175.510 0.096 0.000 1.081 71 N CA -0.173 52.874 53.050 -0.004 0.000 0.973 71 N CB 1.667 40.149 38.487 -0.008 0.000 1.105 71 N HN 0.386 nan 8.380 nan 0.000 0.470 72 I N 3.045 123.639 120.570 0.041 0.000 2.378 72 I HA 0.407 4.577 4.170 -0.000 0.000 0.291 72 I C 0.054 176.155 176.117 -0.026 0.000 0.992 72 I CA -0.615 60.679 61.300 -0.009 0.000 1.154 72 I CB 1.355 39.260 38.000 -0.159 0.000 1.315 72 I HN 0.224 nan 8.210 nan 0.000 0.448 73 I N 5.387 125.940 120.570 -0.028 0.000 2.404 73 I HA 0.293 4.463 4.170 -0.000 0.000 0.293 73 I C -0.215 175.876 176.117 -0.042 0.000 0.992 73 I CA -0.425 60.827 61.300 -0.081 0.000 1.149 73 I CB 1.358 39.230 38.000 -0.214 0.000 1.315 73 I HN 0.582 nan 8.210 nan 0.000 0.446 74 H N 7.303 126.274 119.070 -0.166 0.000 2.638 74 H HA 0.528 5.084 4.556 0.000 0.000 0.317 74 H C -1.131 174.102 175.328 -0.157 0.000 1.006 74 H CA -0.740 55.212 56.048 -0.160 0.000 1.222 74 H CB 1.156 30.831 29.762 -0.146 0.000 1.419 74 H HN 0.486 nan 8.280 nan 0.000 0.489 75 I N 8.670 129.092 120.570 -0.245 0.000 2.428 75 I HA 0.206 4.376 4.170 -0.000 0.000 0.279 75 I C -2.325 173.514 176.117 -0.463 0.000 1.040 75 I CA -2.070 58.980 61.300 -0.417 0.000 1.171 75 I CB 1.523 39.265 38.000 -0.431 0.000 1.312 75 I HN 0.436 nan 8.210 nan 0.000 0.470 76 P HA 0.191 nan 4.420 nan 0.000 0.270 76 P C -0.782 176.396 177.300 -0.203 0.000 1.242 76 P CA 0.236 63.135 63.100 -0.336 0.000 0.768 76 P CB 0.754 32.263 31.700 -0.320 0.000 0.820 77 L N 3.537 124.687 121.223 -0.121 0.000 2.342 77 L HA 0.485 4.825 4.340 -0.000 0.000 0.271 77 L C 0.200 177.090 176.870 0.032 0.000 1.008 77 L CA -1.461 53.333 54.840 -0.078 0.000 0.818 77 L CB 2.263 44.246 42.059 -0.126 0.000 1.296 77 L HN 0.057 nan 8.230 nan 0.000 0.427 78 V N 0.442 120.403 119.914 0.078 0.000 2.546 78 V HA 0.116 4.236 4.120 -0.000 0.000 0.284 78 V C -0.229 175.990 176.094 0.207 0.000 1.050 78 V CA -0.344 62.022 62.300 0.109 0.000 0.981 78 V CB 1.469 33.346 31.823 0.089 0.000 0.990 78 V HN 0.634 nan 8.190 nan 0.000 0.474 79 D N 3.992 124.479 120.400 0.146 0.000 2.500 79 D HA 0.363 5.003 4.640 -0.000 0.000 0.219 79 D C -0.475 175.795 176.300 -0.050 0.000 1.137 79 D CA -0.269 53.785 54.000 0.091 0.000 0.946 79 D CB 0.205 41.037 40.800 0.054 0.000 1.022 79 D HN 0.809 nan 8.370 nan 0.000 0.518 80 D N -1.037 119.323 120.400 -0.067 0.000 2.744 80 D HA 0.201 4.841 4.640 -0.000 0.000 0.304 80 D C 0.652 176.870 176.300 -0.136 0.000 1.179 80 D CA -0.590 53.351 54.000 -0.098 0.000 1.024 80 D CB 0.270 41.056 40.800 -0.022 0.000 1.453 80 D HN -0.027 nan 8.370 nan 0.000 0.529 81 T N -4.050 110.450 114.554 -0.090 0.000 3.107 81 T HA 0.126 4.476 4.350 -0.000 0.000 0.249 81 T C 1.189 175.889 174.700 0.001 0.000 1.096 81 T CA 1.059 63.116 62.100 -0.071 0.000 1.012 81 T CB -0.660 68.168 68.868 -0.066 0.000 0.977 81 T HN 0.580 nan 8.240 nan 0.000 0.527 82 T N -0.963 113.605 114.554 0.024 0.000 2.978 82 T HA 0.147 4.497 4.350 -0.000 0.000 0.248 82 T C 1.104 175.844 174.700 0.068 0.000 1.018 82 T CA 0.356 62.479 62.100 0.038 0.000 1.026 82 T CB -0.513 68.367 68.868 0.020 0.000 1.032 82 T HN 0.514 nan 8.240 nan 0.000 0.485 83 T N 1.617 116.234 114.554 0.105 0.000 2.930 83 T HA 0.294 4.644 4.350 -0.000 0.000 0.306 83 T C -0.425 174.351 174.700 0.128 0.000 1.045 83 T CA -0.540 61.630 62.100 0.118 0.000 1.134 83 T CB 0.757 69.711 68.868 0.142 0.000 0.961 83 T HN 0.314 nan 8.240 nan 0.000 0.545 84 D N 1.346 121.773 120.400 0.046 0.000 2.280 84 D HA 0.326 4.966 4.640 -0.000 0.000 0.243 84 D C 1.057 177.311 176.300 -0.076 0.000 1.129 84 D CA -0.756 53.228 54.000 -0.027 0.000 0.848 84 D CB 0.374 41.124 40.800 -0.082 0.000 1.107 84 D HN 0.670 nan 8.370 nan 0.000 0.471 85 I N 0.776 121.231 120.570 -0.191 0.000 4.070 85 I HA 0.133 4.303 4.170 -0.000 0.000 0.328 85 I C 1.596 177.284 176.117 -0.715 0.000 1.298 85 I CA -0.233 60.902 61.300 -0.274 0.000 1.173 85 I CB 0.197 37.918 38.000 -0.464 0.000 1.051 85 I HN 0.277 nan 8.210 nan 0.000 0.409 86 S N 2.751 117.924 115.700 -0.878 0.000 2.419 86 S HA -0.238 4.232 4.470 -0.000 0.000 0.233 86 S C 2.033 176.190 174.600 -0.738 0.000 1.016 86 S CA 1.417 58.822 58.200 -1.325 0.000 0.974 86 S CB -0.696 62.197 63.200 -0.512 0.000 0.786 86 S HN 0.752 nan 8.310 nan 0.000 0.492 87 K N 0.326 120.406 120.400 -0.532 0.000 2.360 87 K HA -0.130 4.190 4.320 -0.000 0.000 0.201 87 K C 1.121 177.420 176.600 -0.501 0.000 1.046 87 K CA 1.331 57.330 56.287 -0.479 0.000 0.945 87 K CB -0.528 31.652 32.500 -0.532 0.000 0.750 87 K HN 0.524 nan 8.250 nan 0.000 0.464 88 Y N -0.541 119.607 120.300 -0.252 0.000 2.500 88 Y HA 0.141 4.691 4.550 0.000 0.000 0.270 88 Y C 1.491 177.429 175.900 0.063 0.000 1.134 88 Y CA -0.406 57.631 58.100 -0.105 0.000 1.293 88 Y CB -0.013 38.380 38.460 -0.111 0.000 1.063 88 Y HN -0.119 nan 8.280 nan 0.000 0.534 89 F N 1.024 121.062 119.950 0.147 0.000 2.043 89 F HA -0.267 4.260 4.527 -0.000 0.000 0.297 89 F C 2.007 177.915 175.800 0.180 0.000 1.121 89 F CA 1.219 59.329 58.000 0.183 0.000 1.199 89 F CB -1.060 38.055 39.000 0.193 0.000 0.968 89 F HN 0.088 nan 8.300 nan 0.000 0.478 90 D N 0.137 120.730 120.400 0.321 0.000 2.092 90 D HA -0.159 4.481 4.640 -0.000 0.000 0.193 90 D C 1.946 178.359 176.300 0.189 0.000 0.994 90 D CA 1.566 55.698 54.000 0.220 0.000 0.828 90 D CB -0.564 40.313 40.800 0.129 0.000 0.963 90 D HN 0.208 nan 8.370 nan 0.000 0.450 91 D N 0.065 120.560 120.400 0.159 0.000 2.104 91 D HA -0.106 4.534 4.640 -0.000 0.000 0.194 91 D C 2.296 178.701 176.300 0.175 0.000 0.994 91 D CA 0.525 54.608 54.000 0.139 0.000 0.830 91 D CB -0.281 40.582 40.800 0.105 0.000 0.959 91 D HN 0.079 nan 8.370 nan 0.000 0.452 92 V N 1.158 121.195 119.914 0.205 0.000 2.323 92 V HA -0.210 3.910 4.120 -0.000 0.000 0.244 92 V C 2.773 178.986 176.094 0.198 0.000 1.041 92 V CA 2.156 64.582 62.300 0.210 0.000 1.025 92 V CB -0.938 31.001 31.823 0.195 0.000 0.656 92 V HN 0.377 nan 8.190 nan 0.000 0.451 93 T N -0.810 113.874 114.554 0.217 0.000 2.788 93 T HA -0.148 4.202 4.350 -0.000 0.000 0.268 93 T C 1.936 176.733 174.700 0.163 0.000 1.044 93 T CA 1.543 63.770 62.100 0.212 0.000 1.139 93 T CB -0.502 68.555 68.868 0.315 0.000 0.867 93 T HN 0.441 nan 8.240 nan 0.000 0.454 94 A N 1.077 123.999 122.820 0.170 0.000 1.908 94 A HA 0.066 4.386 4.320 -0.000 0.000 0.218 94 A C 2.073 179.714 177.584 0.094 0.000 1.181 94 A CA 1.633 53.750 52.037 0.133 0.000 0.627 94 A CB -1.174 17.904 19.000 0.129 0.000 0.818 94 A HN 0.586 nan 8.150 nan 0.000 0.445 95 F N 0.365 120.294 119.950 -0.036 0.000 2.186 95 F HA -0.056 4.471 4.527 -0.000 0.000 0.299 95 F C 1.786 177.487 175.800 -0.164 0.000 1.090 95 F CA 1.470 59.408 58.000 -0.104 0.000 1.307 95 F CB -0.201 38.726 39.000 -0.122 0.000 1.019 95 F HN 0.127 nan 8.300 nan 0.000 0.489 96 L N -0.782 120.173 121.223 -0.447 0.000 2.131 96 L HA -0.141 4.199 4.340 -0.000 0.000 0.206 96 L C 2.773 179.299 176.870 -0.574 0.000 1.087 96 L CA 1.242 55.632 54.840 -0.750 0.000 0.767 96 L CB -0.952 40.472 42.059 -1.058 0.000 0.917 96 L HN 0.254 nan 8.230 nan 0.000 0.441 97 S N 0.474 116.025 115.700 -0.247 0.000 2.359 97 S HA -0.298 4.172 4.470 -0.000 0.000 0.224 97 S C 2.097 176.675 174.600 -0.036 0.000 1.035 97 S CA 2.073 60.328 58.200 0.092 0.000 1.018 97 S CB -0.111 63.207 63.200 0.197 0.000 0.876 97 S HN 0.369 nan 8.310 nan 0.000 0.448 98 K N -0.042 120.279 120.400 -0.132 0.000 2.057 98 K HA -0.095 4.225 4.320 -0.000 0.000 0.207 98 K C 2.263 178.759 176.600 -0.172 0.000 1.049 98 K CA 1.763 57.974 56.287 -0.126 0.000 0.931 98 K CB -0.677 31.758 32.500 -0.108 0.000 0.714 98 K HN 0.531 nan 8.250 nan 0.000 0.440 99 C N 1.645 120.732 119.300 -0.356 0.000 2.401 99 C HA -0.121 4.339 4.460 -0.000 0.000 0.276 99 C C 2.283 177.226 174.990 -0.079 0.000 1.233 99 C CA 0.888 59.760 59.018 -0.244 0.000 1.753 99 C CB -0.913 26.601 27.740 -0.377 0.000 2.029 99 C HN 0.601 nan 8.230 nan 0.000 0.478 100 D N -0.029 120.337 120.400 -0.056 0.000 2.097 100 D HA -0.130 4.510 4.640 -0.000 0.000 0.195 100 D C 2.251 178.567 176.300 0.026 0.000 0.989 100 D CA 1.278 55.296 54.000 0.030 0.000 0.827 100 D CB -0.472 40.396 40.800 0.114 0.000 0.966 100 D HN 0.537 nan 8.370 nan 0.000 0.456 101 Q N 0.062 119.872 119.800 0.017 0.000 2.112 101 Q HA -0.082 4.258 4.340 -0.000 0.000 0.206 101 Q C 1.626 177.637 176.000 0.017 0.000 0.987 101 Q CA 1.384 57.198 55.803 0.018 0.000 0.858 101 Q CB 0.122 28.870 28.738 0.016 0.000 0.905 101 Q HN 0.185 nan 8.270 nan 0.000 0.420 102 R N 0.173 120.681 120.500 0.014 0.000 2.359 102 R HA 0.157 4.497 4.340 -0.000 0.000 0.231 102 R C -0.315 176.005 176.300 0.034 0.000 0.913 102 R CA -0.026 56.090 56.100 0.028 0.000 1.075 102 R CB 0.163 30.488 30.300 0.041 0.000 1.087 102 R HN 0.198 nan 8.270 nan 0.000 0.515 103 N N 2.525 121.243 118.700 0.030 0.000 2.688 103 N HA -0.180 4.560 4.740 -0.000 0.000 0.258 103 N C -1.171 174.367 175.510 0.048 0.000 1.016 103 N CA 1.099 54.169 53.050 0.034 0.000 0.747 103 N CB -0.772 37.728 38.487 0.022 0.000 0.895 103 N HN 0.525 nan 8.380 nan 0.000 0.543 104 E N 0.423 120.667 120.200 0.074 0.000 2.149 104 E HA 0.276 4.626 4.350 -0.000 0.000 0.255 104 E C -2.489 174.212 176.600 0.167 0.000 0.888 104 E CA -1.728 54.746 56.400 0.124 0.000 0.742 104 E CB 1.121 30.953 29.700 0.221 0.000 1.164 104 E HN 0.080 nan 8.360 nan 0.000 0.422 105 P HA -0.077 nan 4.420 nan 0.000 0.265 105 P C -0.949 176.606 177.300 0.426 0.000 1.193 105 P CA 0.041 63.250 63.100 0.182 0.000 0.765 105 P CB 0.662 32.258 31.700 -0.173 0.000 0.823 106 V N 5.443 125.673 119.914 0.526 0.000 2.760 106 V HA 0.566 4.686 4.120 -0.000 0.000 0.309 106 V C -1.441 174.945 176.094 0.487 0.000 1.077 106 V CA -1.101 61.508 62.300 0.516 0.000 0.910 106 V CB 1.947 33.962 31.823 0.321 0.000 1.008 106 V HN 0.285 nan 8.190 nan 0.000 0.424 107 L N 7.650 128.982 121.223 0.182 0.000 2.287 107 L HA 0.773 5.113 4.340 -0.000 0.000 0.287 107 L C -0.601 176.356 176.870 0.145 0.000 1.022 107 L CA -0.048 54.813 54.840 0.036 0.000 0.814 107 L CB 1.685 43.431 42.059 -0.522 0.000 1.217 107 L HN 0.724 nan 8.230 nan 0.000 0.420 108 V N 5.906 125.936 119.914 0.192 0.000 2.398 108 V HA 0.753 4.873 4.120 -0.000 0.000 0.286 108 V C -0.875 175.340 176.094 0.202 0.000 1.026 108 V CA 0.160 62.562 62.300 0.169 0.000 0.868 108 V CB 0.958 32.863 31.823 0.136 0.000 0.982 108 V HN 1.130 nan 8.190 nan 0.000 0.443 109 H N 4.262 123.381 119.070 0.081 0.000 2.980 109 H HA 0.847 5.403 4.556 0.000 0.000 0.367 109 H C -0.051 175.348 175.328 0.118 0.000 1.206 109 H CA -0.151 55.950 56.048 0.087 0.000 1.126 109 H CB 1.337 31.124 29.762 0.041 0.000 1.838 109 H HN 0.910 nan 8.280 nan 0.000 0.552 110 C N 0.392 119.785 119.300 0.155 0.000 3.933 110 C HA 0.940 5.400 4.460 -0.000 0.000 0.208 110 C C 2.053 177.257 174.990 0.357 0.000 3.191 110 C CA 0.207 59.316 59.018 0.151 0.000 1.883 110 C CB 0.614 28.426 27.740 0.120 0.000 3.793 110 C HN 1.007 nan 8.230 nan 0.000 0.469 111 A N 0.344 123.307 122.820 0.239 0.000 1.850 111 A HA 0.471 4.791 4.320 -0.000 0.000 0.212 111 A C 2.152 179.846 177.584 0.184 0.000 1.208 111 A CA 1.879 54.044 52.037 0.213 0.000 0.609 111 A CB -1.401 17.653 19.000 0.090 0.000 0.860 111 A HN 1.528 nan 8.150 nan 0.000 0.448 112 A N -2.041 120.861 122.820 0.137 0.000 2.195 112 A HA 0.438 4.758 4.320 -0.000 0.000 0.210 112 A C 1.649 179.312 177.584 0.132 0.000 1.165 112 A CA 1.156 53.262 52.037 0.114 0.000 0.806 112 A CB -0.658 18.393 19.000 0.085 0.000 0.847 112 A HN 1.966 nan 8.150 nan 0.000 0.482 113 G N -1.298 107.597 108.800 0.159 0.000 2.198 113 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.257 113 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.257 113 G C 0.620 175.618 174.900 0.164 0.000 1.042 113 G CA 0.526 45.728 45.100 0.169 0.000 0.791 113 G HN 0.707 nan 8.290 nan 0.000 0.502 114 V N -0.839 119.158 119.914 0.140 0.000 2.840 114 V HA 0.121 4.241 4.120 -0.000 0.000 0.234 114 V C 2.152 178.292 176.094 0.077 0.000 1.159 114 V CA 1.528 63.903 62.300 0.125 0.000 1.194 114 V CB -0.098 31.786 31.823 0.102 0.000 0.971 114 V HN 0.325 nan 8.190 nan 0.000 0.494 115 N N 0.398 119.164 118.700 0.110 0.000 2.418 115 N HA 0.080 4.820 4.740 -0.000 0.000 0.199 115 N C 1.927 177.633 175.510 0.325 0.000 1.044 115 N CA 0.865 54.024 53.050 0.180 0.000 0.943 115 N CB -0.131 38.432 38.487 0.126 0.000 1.154 115 N HN 0.233 nan 8.380 nan 0.000 0.467 116 R N 0.995 121.685 120.500 0.316 0.000 2.070 116 R HA -0.050 4.290 4.340 -0.000 0.000 0.233 116 R C 2.450 178.794 176.300 0.073 0.000 1.137 116 R CA 1.939 58.161 56.100 0.204 0.000 0.945 116 R CB -0.341 30.049 30.300 0.149 0.000 0.845 116 R HN 0.320 nan 8.270 nan 0.000 0.430 117 S N -0.192 115.563 115.700 0.091 0.000 2.368 117 S HA -0.049 4.421 4.470 -0.000 0.000 0.224 117 S C 2.242 176.905 174.600 0.105 0.000 1.029 117 S CA 0.899 59.154 58.200 0.090 0.000 0.988 117 S CB -0.751 62.521 63.200 0.121 0.000 0.838 117 S HN 0.448 nan 8.310 nan 0.000 0.462 118 G N 2.589 111.434 108.800 0.075 0.000 2.476 118 G HA2 0.104 4.064 3.960 -0.000 0.000 0.218 118 G HA3 0.104 4.064 3.960 -0.000 0.000 0.218 118 G C 0.840 175.639 174.900 -0.168 0.000 1.164 118 G CA 0.845 45.898 45.100 -0.079 0.000 0.768 118 G HN 0.920 nan 8.290 nan 0.000 0.560 122 L N 2.631 123.983 121.223 0.215 0.000 2.046 122 L HA 0.040 4.380 4.340 -0.000 0.000 0.208 122 L C 2.549 179.383 176.870 -0.060 0.000 1.077 122 L CA 2.724 57.667 54.840 0.171 0.000 0.747 122 L CB -0.762 41.392 42.059 0.159 0.000 0.896 122 L HN 0.286 nan 8.230 nan 0.000 0.432 123 A N -1.368 121.346 122.820 -0.177 0.000 1.883 123 A HA -0.308 4.012 4.320 -0.000 0.000 0.217 123 A C 2.313 179.634 177.584 -0.437 0.000 1.186 123 A CA 1.956 53.671 52.037 -0.535 0.000 0.624 123 A CB -1.231 17.503 19.000 -0.442 0.000 0.822 123 A HN 0.598 nan 8.150 nan 0.000 0.444 124 Y N 0.477 120.649 120.300 -0.213 0.000 2.145 124 Y HA -0.019 4.531 4.550 0.000 0.000 0.286 124 Y C 1.101 176.928 175.900 -0.123 0.000 1.145 124 Y CA 0.578 58.606 58.100 -0.119 0.000 1.148 124 Y CB -0.624 37.825 38.460 -0.017 0.000 0.981 124 Y HN 0.226 nan 8.280 nan 0.000 0.507 128 K N 1.792 122.058 120.400 -0.222 0.000 2.365 128 K HA 0.187 4.507 4.320 -0.000 0.000 0.197 128 K C 0.686 177.152 176.600 -0.224 0.000 1.042 128 K CA 0.303 56.462 56.287 -0.213 0.000 0.987 128 K CB -0.059 32.276 32.500 -0.275 0.000 0.779 128 K HN 0.503 nan 8.250 nan 0.000 0.484 129 N N 1.391 119.912 118.700 -0.299 0.000 2.520 129 N HA -0.010 4.730 4.740 -0.000 0.000 0.273 129 N C 0.151 175.525 175.510 -0.227 0.000 1.155 129 N CA 0.360 53.152 53.050 -0.429 0.000 0.967 129 N CB 0.888 38.920 38.487 -0.758 0.000 1.092 129 N HN -0.140 nan 8.380 nan 0.000 0.457 130 K N 1.862 122.142 120.400 -0.200 0.000 2.380 130 K HA 0.157 4.477 4.320 -0.000 0.000 0.198 130 K C 0.014 176.564 176.600 -0.083 0.000 1.070 130 K CA 0.135 56.358 56.287 -0.106 0.000 1.040 130 K CB 0.377 32.828 32.500 -0.080 0.000 0.903 130 K HN 0.656 nan 8.250 nan 0.000 0.549 131 E N 0.396 120.531 120.200 -0.107 0.000 2.451 131 E HA 0.035 4.385 4.350 -0.000 0.000 0.256 131 E C 0.849 177.429 176.600 -0.035 0.000 1.294 131 E CA 0.049 56.411 56.400 -0.062 0.000 1.005 131 E CB 0.459 30.122 29.700 -0.061 0.000 0.990 131 E HN -0.141 nan 8.360 nan 0.000 0.505 132 S N -0.196 115.496 115.700 -0.015 0.000 2.356 132 S HA 0.047 4.517 4.470 -0.000 0.000 0.219 132 S C 0.893 175.494 174.600 0.001 0.000 1.036 132 S CA 0.635 58.832 58.200 -0.005 0.000 0.965 132 S CB 0.179 63.379 63.200 -0.000 0.000 0.864 132 S HN 0.281 nan 8.310 nan 0.000 0.471 133 L N 2.770 123.999 121.223 0.010 0.000 2.678 133 L HA 0.346 4.686 4.340 -0.000 0.000 0.250 133 L C -2.333 174.561 176.870 0.040 0.000 1.455 133 L CA -1.228 53.622 54.840 0.017 0.000 0.823 133 L CB 1.179 43.247 42.059 0.015 0.000 1.107 133 L HN 0.180 nan 8.230 nan 0.000 0.514 137 Y N -0.175 120.202 120.300 0.129 0.000 2.163 137 Y HA -0.230 4.320 4.550 -0.000 0.000 0.288 137 Y C 2.292 178.305 175.900 0.189 0.000 1.136 137 Y CA 2.642 60.823 58.100 0.136 0.000 1.147 137 Y CB -0.246 38.261 38.460 0.077 0.000 0.987 137 Y HN 0.328 nan 8.280 nan 0.000 0.509 138 F N 0.340 120.440 119.950 0.251 0.000 2.095 138 F HA -0.283 4.244 4.527 -0.000 0.000 0.298 138 F C 1.922 177.787 175.800 0.109 0.000 1.104 138 F CA 1.905 59.999 58.000 0.157 0.000 1.232 138 F CB -0.642 38.437 39.000 0.133 0.000 0.987 138 F HN 0.033 nan 8.300 nan 0.000 0.475 139 L N -1.205 120.112 121.223 0.157 0.000 2.046 139 L HA -0.248 4.092 4.340 -0.000 0.000 0.208 139 L C 2.388 179.317 176.870 0.098 0.000 1.077 139 L CA 1.658 56.560 54.840 0.103 0.000 0.747 139 L CB -1.032 41.157 42.059 0.216 0.000 0.896 139 L HN 0.259 nan 8.230 nan 0.000 0.432 140 Y N 0.150 120.443 120.300 -0.012 0.000 2.145 140 Y HA -0.223 4.327 4.550 -0.000 0.000 0.286 140 Y C 2.397 178.221 175.900 -0.127 0.000 1.145 140 Y CA 1.603 59.694 58.100 -0.014 0.000 1.148 140 Y CB -0.264 38.153 38.460 -0.073 0.000 0.981 140 Y HN -0.178 nan 8.280 nan 0.000 0.507 141 V N -0.346 119.397 119.914 -0.285 0.000 2.358 141 V HA -0.295 3.825 4.120 -0.000 0.000 0.246 141 V C 2.047 177.897 176.094 -0.407 0.000 1.047 141 V CA 2.183 64.235 62.300 -0.414 0.000 1.035 141 V CB -1.016 30.564 31.823 -0.404 0.000 0.658 141 V HN 0.589 nan 8.190 nan 0.000 0.452 142 Y N 0.440 120.450 120.300 -0.484 0.000 2.114 142 Y HA -0.257 4.293 4.550 0.000 0.000 0.284 142 Y C 2.736 178.418 175.900 -0.363 0.000 1.143 142 Y CA 2.146 59.994 58.100 -0.419 0.000 1.135 142 Y CB -0.348 37.688 38.460 -0.706 0.000 0.980 142 Y HN 0.357 nan 8.280 nan 0.000 0.499 143 H N -0.695 118.237 119.070 -0.232 0.000 2.395 143 H HA 0.043 4.599 4.556 -0.000 0.000 0.299 143 H C 1.400 176.579 175.328 -0.248 0.000 1.070 143 H CA 0.964 56.877 56.048 -0.224 0.000 1.356 143 H CB -0.446 29.243 29.762 -0.122 0.000 1.401 143 H HN 0.214 nan 8.280 nan 0.000 0.524 147 D N 1.556 121.970 120.400 0.024 0.000 2.144 147 D HA -0.144 4.496 4.640 -0.000 0.000 0.199 147 D C 1.739 178.031 176.300 -0.014 0.000 0.984 147 D CA 1.304 55.363 54.000 0.098 0.000 0.834 147 D CB 0.084 40.944 40.800 0.100 0.000 0.955 147 D HN 0.189 nan 8.370 nan 0.000 0.465 148 L N 0.713 121.882 121.223 -0.090 0.000 2.109 148 L HA -0.026 4.314 4.340 -0.000 0.000 0.207 148 L C 1.907 178.737 176.870 -0.067 0.000 1.086 148 L CA 1.578 56.360 54.840 -0.098 0.000 0.760 148 L CB -0.042 41.926 42.059 -0.150 0.000 0.910 148 L HN -0.158 nan 8.230 nan 0.000 0.437 149 R N -1.328 119.135 120.500 -0.062 0.000 2.237 149 R HA 0.313 4.653 4.340 -0.000 0.000 0.195 149 R C 1.496 177.822 176.300 0.044 0.000 0.956 149 R CA 0.701 56.797 56.100 -0.005 0.000 1.029 149 R CB 0.208 30.517 30.300 0.015 0.000 0.972 149 R HN 0.547 nan 8.270 nan 0.000 0.493 150 G N 0.636 109.487 108.800 0.084 0.000 2.308 150 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.221 150 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.221 150 G C 0.021 175.093 174.900 0.286 0.000 1.032 150 G CA -0.132 45.065 45.100 0.161 0.000 0.623 150 G HN 0.633 nan 8.290 nan 0.000 0.506 151 A N -0.976 121.949 122.820 0.175 0.000 2.540 151 A HA 0.797 5.117 4.320 -0.000 0.000 0.297 151 A C -1.574 176.135 177.584 0.209 0.000 1.056 151 A CA 0.022 52.150 52.037 0.151 0.000 0.700 151 A CB 1.578 20.654 19.000 0.126 0.000 1.280 151 A HN 1.727 nan 8.150 nan 0.000 0.398 152 F N 2.031 121.952 119.950 -0.049 0.000 2.722 152 F HA 0.450 4.977 4.527 -0.000 0.000 0.336 152 F C 0.096 175.935 175.800 0.066 0.000 1.216 152 F CA -0.164 57.800 58.000 -0.061 0.000 1.065 152 F CB 1.661 40.511 39.000 -0.251 0.000 1.325 152 F HN 0.915 nan 8.300 nan 0.000 0.524 153 V N 6.439 126.182 119.914 -0.285 0.000 5.827 153 V HA -0.282 3.838 4.120 -0.000 0.000 0.194 153 V C 1.037 177.185 176.094 0.088 0.000 0.697 153 V CA 1.298 63.534 62.300 -0.107 0.000 0.531 153 V CB -1.178 30.529 31.823 -0.193 0.000 0.266 153 V HN 0.881 nan 8.190 nan 0.000 0.447 154 E N 0.296 120.530 120.200 0.057 0.000 2.274 154 E HA -0.055 4.295 4.350 -0.000 0.000 0.194 154 E C 1.279 177.865 176.600 -0.022 0.000 0.996 154 E CA 0.168 56.598 56.400 0.051 0.000 0.840 154 E CB -0.117 29.602 29.700 0.030 0.000 0.772 154 E HN 0.860 nan 8.360 nan 0.000 0.491 155 N N 2.991 121.630 118.700 -0.102 0.000 2.418 155 N HA -0.045 4.695 4.740 -0.000 0.000 0.277 155 N C -1.606 173.831 175.510 -0.121 0.000 1.317 155 N CA -0.933 51.972 53.050 -0.242 0.000 0.922 155 N CB 1.095 39.171 38.487 -0.685 0.000 1.194 155 N HN -0.105 nan 8.380 nan 0.000 0.485 156 P HA -0.123 nan 4.420 nan 0.000 0.220 156 P C 1.273 178.581 177.300 0.014 0.000 1.148 156 P CA 0.817 63.899 63.100 -0.029 0.000 0.803 156 P CB 0.296 31.976 31.700 -0.033 0.000 0.782 157 S N -1.238 114.458 115.700 -0.007 0.000 2.383 157 S HA -0.101 4.369 4.470 -0.000 0.000 0.227 157 S C 1.819 176.591 174.600 0.285 0.000 1.026 157 S CA 0.685 58.940 58.200 0.090 0.000 0.981 157 S CB -0.868 62.365 63.200 0.055 0.000 0.818 157 S HN -0.158 nan 8.310 nan 0.000 0.472 158 F N 1.963 121.948 119.950 0.059 0.000 2.134 158 F HA 0.131 4.658 4.527 -0.000 0.000 0.299 158 F C 2.332 178.207 175.800 0.126 0.000 1.097 158 F CA 0.768 58.832 58.000 0.107 0.000 1.264 158 F CB -0.994 38.055 39.000 0.081 0.000 1.001 158 F HN 0.269 nan 8.300 nan 0.000 0.479 159 K N -0.124 120.436 120.400 0.266 0.000 2.026 159 K HA -0.170 4.150 4.320 -0.000 0.000 0.208 159 K C 2.268 178.954 176.600 0.143 0.000 1.048 159 K CA 1.106 57.502 56.287 0.182 0.000 0.929 159 K CB -0.260 32.275 32.500 0.059 0.000 0.713 159 K HN 0.036 nan 8.250 nan 0.000 0.439 160 R N 1.428 121.989 120.500 0.103 0.000 2.113 160 R HA -0.252 4.088 4.340 -0.000 0.000 0.244 160 R C 2.191 178.546 176.300 0.092 0.000 1.142 160 R CA 2.052 58.189 56.100 0.062 0.000 0.953 160 R CB -0.117 30.217 30.300 0.057 0.000 0.860 160 R HN 0.331 nan 8.270 nan 0.000 0.438 161 Q N -0.298 119.608 119.800 0.177 0.000 2.119 161 Q HA -0.127 4.213 4.340 -0.000 0.000 0.201 161 Q C 2.209 178.400 176.000 0.319 0.000 0.972 161 Q CA 1.459 57.400 55.803 0.230 0.000 0.847 161 Q CB -0.039 28.850 28.738 0.252 0.000 0.903 161 Q HN 0.427 nan 8.270 nan 0.000 0.433 162 I N 0.286 121.037 120.570 0.303 0.000 2.315 162 I HA -0.262 3.908 4.170 -0.000 0.000 0.248 162 I C 2.023 178.207 176.117 0.112 0.000 1.117 162 I CA 0.991 62.429 61.300 0.231 0.000 1.404 162 I CB -0.053 38.086 38.000 0.232 0.000 1.071 162 I HN 0.183 nan 8.210 nan 0.000 0.419 163 I N 0.418 120.961 120.570 -0.045 0.000 2.226 163 I HA -0.279 3.891 4.170 -0.000 0.000 0.245 163 I C 2.413 178.465 176.117 -0.109 0.000 1.100 163 I CA 1.478 62.636 61.300 -0.237 0.000 1.374 163 I CB -0.310 37.497 38.000 -0.321 0.000 1.057 163 I HN 0.203 nan 8.210 nan 0.000 0.413 164 E N 0.571 120.748 120.200 -0.038 0.000 2.058 164 E HA -0.303 4.047 4.350 -0.000 0.000 0.194 164 E C 2.080 178.645 176.600 -0.059 0.000 0.997 164 E CA 1.462 57.843 56.400 -0.033 0.000 0.801 164 E CB -0.018 29.682 29.700 0.000 0.000 0.746 164 E HN 0.200 nan 8.360 nan 0.000 0.450 165 K N -0.070 120.290 120.400 -0.067 0.000 2.062 165 K HA -0.114 4.206 4.320 -0.000 0.000 0.205 165 K C 1.105 177.459 176.600 -0.409 0.000 1.051 165 K CA 1.426 57.554 56.287 -0.264 0.000 0.941 165 K CB -0.044 32.253 32.500 -0.339 0.000 0.719 165 K HN 0.152 nan 8.250 nan 0.000 0.440 166 Y N -1.257 119.016 120.300 -0.045 0.000 2.445 166 Y HA 0.204 4.754 4.550 -0.000 0.000 0.247 166 Y C 1.526 177.392 175.900 -0.056 0.000 1.129 166 Y CA 0.199 58.270 58.100 -0.048 0.000 1.251 166 Y CB 0.972 39.404 38.460 -0.047 0.000 1.176 166 Y HN 0.027 nan 8.280 nan 0.000 0.522 167 V N -0.417 119.507 119.914 0.016 0.000 3.090 167 V HA 0.042 4.162 4.120 -0.000 0.000 0.237 167 V C 1.498 177.566 176.094 -0.044 0.000 1.209 167 V CA 0.935 63.217 62.300 -0.030 0.000 1.209 167 V CB 0.044 31.794 31.823 -0.121 0.000 0.971 167 V HN 0.251 nan 8.190 nan 0.000 0.477 168 I N 1.300 121.831 120.570 -0.064 0.000 2.494 168 I HA 0.214 4.384 4.170 -0.000 0.000 0.250 168 I C 0.363 176.457 176.117 -0.039 0.000 1.112 168 I CA 0.895 62.165 61.300 -0.051 0.000 1.438 168 I CB -0.525 37.441 38.000 -0.058 0.000 1.111 168 I HN 0.500 nan 8.210 nan 0.000 0.431 169 D N 1.985 122.357 120.400 -0.047 0.000 2.443 169 D HA 0.409 5.049 4.640 -0.000 0.000 0.221 169 D C -0.206 176.070 176.300 -0.039 0.000 1.097 169 D CA -0.669 53.306 54.000 -0.041 0.000 0.865 169 D CB 1.592 42.366 40.800 -0.044 0.000 1.034 169 D HN 0.344 nan 8.370 nan 0.000 0.511 170 K N 1.917 122.302 120.400 -0.024 0.000 3.248 170 K HA 0.370 4.690 4.320 -0.000 0.000 0.312 170 K C -0.395 176.197 176.600 -0.013 0.000 1.021 170 K CA -0.719 55.559 56.287 -0.015 0.000 1.263 170 K CB 0.254 32.751 32.500 -0.005 0.000 3.424 170 K HN 0.220 nan 8.250 nan 0.000 1.112 171 N N 0.000 118.695 118.700 -0.009 0.000 1.763 171 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 171 N CA 0.000 53.046 53.050 -0.007 0.000 0.885 171 N CB 0.000 38.483 38.487 -0.006 0.000 1.341 171 N HN 0.000 nan 8.380 nan 0.000 0.667