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 1fdh_1_G DATA FIRST_RESID 1 DATA SEQUENCE GHFTEEDKAT ITSLWGKVNV EDAGGETLGR LLVVYPWTQR FFDSFGNLSS DATA SEQUENCE ASAIMGNPKV KAHGKKVLTS LGDAIKHLDD LKGTFAQLSE LHCDKLHVDP DATA SEQUENCE ENFKLLGNVL VTVLAIHFGK EFTPEVQASW QKMVTGVASA LSSRYH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.958 3.960 -0.003 0.000 0.244 1 G C 0.000 174.683 174.900 -0.362 0.000 0.946 1 G CA 0.000 44.896 45.100 -0.339 0.000 0.502 2 H N -1.768 117.053 119.070 -0.416 0.000 2.864 2 H HA 0.211 4.766 4.556 -0.002 0.000 0.236 2 H C -1.827 173.066 175.328 -0.725 0.000 1.348 2 H CA -1.075 54.594 56.048 -0.631 0.000 1.042 2 H CB -0.388 29.263 29.762 -0.186 0.000 1.709 2 H HN 0.314 nan 8.280 nan 0.000 0.401 3 F N 1.205 121.174 119.950 0.031 0.000 2.540 3 F HA 0.470 4.996 4.527 -0.002 0.000 0.317 3 F C 0.551 176.244 175.800 -0.179 0.000 1.104 3 F CA -0.698 57.245 58.000 -0.095 0.000 0.913 3 F CB 2.041 40.980 39.000 -0.100 0.000 1.170 3 F HN 0.713 nan 8.300 nan 0.000 0.450 4 T N -1.614 112.994 114.554 0.090 0.000 2.932 4 T HA 0.031 4.379 4.350 -0.003 0.000 0.312 4 T C 0.942 175.641 174.700 -0.001 0.000 1.071 4 T CA -0.516 61.590 62.100 0.010 0.000 1.128 4 T CB 0.972 69.850 68.868 0.017 0.000 0.984 4 T HN 0.615 nan 8.240 nan 0.000 0.549 5 E N 1.064 121.242 120.200 -0.036 0.000 2.160 5 E HA -0.118 4.230 4.350 -0.003 0.000 0.195 5 E C 1.900 178.467 176.600 -0.054 0.000 0.991 5 E CA 1.005 57.372 56.400 -0.056 0.000 0.810 5 E CB -0.215 29.453 29.700 -0.053 0.000 0.742 5 E HN 0.784 nan 8.360 nan 0.000 0.466 6 E N 0.651 120.831 120.200 -0.033 0.000 2.274 6 E HA -0.094 4.255 4.350 -0.003 0.000 0.194 6 E C 1.231 177.811 176.600 -0.034 0.000 0.996 6 E CA 0.603 56.986 56.400 -0.029 0.000 0.840 6 E CB -0.069 29.621 29.700 -0.016 0.000 0.772 6 E HN 0.187 nan 8.360 nan 0.000 0.491 7 D N -0.182 120.203 120.400 -0.025 0.000 2.096 7 D HA -0.107 4.531 4.640 -0.003 0.000 0.207 7 D C 1.585 177.808 176.300 -0.130 0.000 0.976 7 D CA 1.213 55.200 54.000 -0.023 0.000 0.875 7 D CB -0.234 40.624 40.800 0.095 0.000 1.009 7 D HN 0.036 nan 8.370 nan 0.000 0.449 8 K N 0.314 120.594 120.400 -0.200 0.000 2.366 8 K HA -0.186 4.132 4.320 -0.003 0.000 0.202 8 K C 1.635 178.090 176.600 -0.241 0.000 1.045 8 K CA 1.266 57.347 56.287 -0.343 0.000 0.934 8 K CB -0.060 32.219 32.500 -0.369 0.000 0.746 8 K HN 0.124 nan 8.250 nan 0.000 0.470 9 A N 0.034 122.766 122.820 -0.147 0.000 1.930 9 A HA -0.046 4.272 4.320 -0.003 0.000 0.215 9 A C 2.111 179.649 177.584 -0.077 0.000 1.176 9 A CA 1.540 53.521 52.037 -0.095 0.000 0.632 9 A CB -0.580 18.385 19.000 -0.058 0.000 0.819 9 A HN 0.362 nan 8.150 nan 0.000 0.445 10 T N 0.865 115.370 114.554 -0.083 0.000 2.708 10 T HA -0.152 4.196 4.350 -0.003 0.000 0.266 10 T C 1.818 176.516 174.700 -0.003 0.000 1.037 10 T CA 1.848 63.926 62.100 -0.037 0.000 1.146 10 T CB -0.521 68.326 68.868 -0.035 0.000 0.865 10 T HN 0.695 nan 8.240 nan 0.000 0.435 11 I N -0.896 119.544 120.570 -0.216 0.000 2.761 11 I HA 0.058 4.226 4.170 -0.003 0.000 0.261 11 I C 2.266 178.327 176.117 -0.095 0.000 1.198 11 I CA 1.048 62.093 61.300 -0.424 0.000 1.482 11 I CB -0.523 36.663 38.000 -1.358 0.000 1.100 11 I HN -0.019 nan 8.210 nan 0.000 0.445 12 T N 0.590 115.076 114.554 -0.113 0.000 2.904 12 T HA -0.097 4.251 4.350 -0.003 0.000 0.267 12 T C 2.029 176.806 174.700 0.128 0.000 1.059 12 T CA 1.811 63.904 62.100 -0.013 0.000 1.137 12 T CB -0.178 68.638 68.868 -0.087 0.000 0.879 12 T HN 0.717 nan 8.240 nan 0.000 0.467 13 S N 0.571 116.338 115.700 0.111 0.000 2.470 13 S HA 0.189 4.657 4.470 -0.003 0.000 0.222 13 S C 2.047 176.733 174.600 0.142 0.000 1.024 13 S CA -0.134 58.135 58.200 0.114 0.000 0.931 13 S CB -0.374 62.864 63.200 0.063 0.000 0.791 13 S HN 0.354 nan 8.310 nan 0.000 0.513 14 L N 0.156 121.487 121.223 0.180 0.000 2.056 14 L HA 0.037 4.375 4.340 -0.003 0.000 0.207 14 L C 2.225 179.223 176.870 0.213 0.000 1.078 14 L CA 1.570 56.425 54.840 0.024 0.000 0.749 14 L CB -0.654 41.471 42.059 0.111 0.000 0.901 14 L HN 0.617 nan 8.230 nan 0.000 0.433 15 W N 0.774 122.215 121.300 0.234 0.000 2.465 15 W HA -0.090 4.568 4.660 -0.003 0.000 0.268 15 W C 1.770 178.379 176.519 0.149 0.000 1.242 15 W CA 1.060 58.548 57.345 0.239 0.000 1.248 15 W CB -0.084 29.550 29.460 0.290 0.000 1.118 15 W HN 0.278 nan 8.180 nan 0.000 0.587 16 G N 0.374 109.306 108.800 0.220 0.000 2.598 16 G HA2 -0.198 3.761 3.960 -0.003 0.000 0.215 16 G HA3 -0.198 3.761 3.960 -0.003 0.000 0.215 16 G C 1.497 176.423 174.900 0.044 0.000 1.131 16 G CA 0.329 45.492 45.100 0.105 0.000 0.785 16 G HN 0.194 nan 8.290 nan 0.000 0.539 17 K N -0.163 120.296 120.400 0.098 0.000 2.379 17 K HA 0.178 4.496 4.320 -0.003 0.000 0.194 17 K C 0.239 176.860 176.600 0.035 0.000 1.031 17 K CA -0.182 56.196 56.287 0.151 0.000 1.037 17 K CB 0.827 33.564 32.500 0.396 0.000 0.824 17 K HN 0.122 nan 8.250 nan 0.000 0.516 18 V N 3.200 123.032 119.914 -0.137 0.000 2.555 18 V HA -0.002 4.116 4.120 -0.003 0.000 0.286 18 V C 0.149 175.980 176.094 -0.438 0.000 1.044 18 V CA -0.675 61.370 62.300 -0.425 0.000 1.026 18 V CB 0.817 32.181 31.823 -0.764 0.000 0.981 18 V HN 0.222 nan 8.190 nan 0.000 0.480 19 N N 4.834 123.307 118.700 -0.378 0.000 2.500 19 N HA 0.151 4.890 4.740 -0.003 0.000 0.236 19 N C 0.620 175.954 175.510 -0.294 0.000 1.022 19 N CA -0.125 52.770 53.050 -0.258 0.000 0.935 19 N CB 1.495 39.876 38.487 -0.177 0.000 1.147 19 N HN 0.330 nan 8.380 nan 0.000 0.512 20 V N 3.192 122.930 119.914 -0.294 0.000 2.287 20 V HA -0.215 3.903 4.120 -0.003 0.000 0.248 20 V C 1.868 177.891 176.094 -0.118 0.000 1.053 20 V CA 1.621 63.784 62.300 -0.229 0.000 1.027 20 V CB -0.476 31.270 31.823 -0.128 0.000 0.646 20 V HN 0.565 nan 8.190 nan 0.000 0.447 21 E N 0.554 120.699 120.200 -0.090 0.000 2.070 21 E HA -0.230 4.118 4.350 -0.003 0.000 0.197 21 E C 1.967 178.526 176.600 -0.068 0.000 1.004 21 E CA 1.691 58.056 56.400 -0.058 0.000 0.805 21 E CB -0.555 29.116 29.700 -0.049 0.000 0.744 21 E HN 0.810 nan 8.360 nan 0.000 0.451 22 D N -0.535 119.810 120.400 -0.093 0.000 2.289 22 D HA 0.034 4.672 4.640 -0.003 0.000 0.207 22 D C 1.483 177.719 176.300 -0.107 0.000 0.966 22 D CA 1.088 55.034 54.000 -0.091 0.000 0.868 22 D CB 0.008 40.753 40.800 -0.093 0.000 0.943 22 D HN 0.092 nan 8.370 nan 0.000 0.514 23 A N 0.011 122.743 122.820 -0.146 0.000 2.081 23 A HA 0.353 4.671 4.320 -0.003 0.000 0.214 23 A C 2.206 179.737 177.584 -0.089 0.000 1.158 23 A CA 0.957 52.899 52.037 -0.159 0.000 0.724 23 A CB -0.513 18.336 19.000 -0.252 0.000 0.826 23 A HN 0.324 nan 8.150 nan 0.000 0.463 24 G N -0.481 108.282 108.800 -0.062 0.000 2.453 24 G HA2 0.175 4.134 3.960 -0.003 0.000 0.215 24 G HA3 0.175 4.134 3.960 -0.003 0.000 0.215 24 G C 1.408 176.293 174.900 -0.025 0.000 1.147 24 G CA 1.001 46.088 45.100 -0.021 0.000 0.802 24 G HN 0.580 nan 8.290 nan 0.000 0.535 25 G N 0.224 109.003 108.800 -0.035 0.000 2.443 25 G HA2 -0.072 3.886 3.960 -0.003 0.000 0.219 25 G HA3 -0.072 3.886 3.960 -0.003 0.000 0.219 25 G C 1.555 176.438 174.900 -0.030 0.000 1.131 25 G CA 0.760 45.843 45.100 -0.028 0.000 0.775 25 G HN 0.377 nan 8.290 nan 0.000 0.547 26 E N 0.354 120.529 120.200 -0.040 0.000 2.076 26 E HA -0.095 4.253 4.350 -0.003 0.000 0.190 26 E C 2.948 179.530 176.600 -0.030 0.000 0.979 26 E CA 1.571 57.946 56.400 -0.041 0.000 0.807 26 E CB -0.100 29.566 29.700 -0.058 0.000 0.761 26 E HN 0.566 nan 8.360 nan 0.000 0.454 27 T N 0.078 114.619 114.554 -0.022 0.000 2.851 27 T HA -0.107 4.241 4.350 -0.003 0.000 0.262 27 T C 1.991 176.700 174.700 0.014 0.000 1.043 27 T CA 0.536 62.635 62.100 -0.001 0.000 1.140 27 T CB -0.323 68.551 68.868 0.011 0.000 0.872 27 T HN 0.010 nan 8.240 nan 0.000 0.446 28 L N 2.269 123.498 121.223 0.010 0.000 2.093 28 L HA 0.305 4.644 4.340 -0.003 0.000 0.208 28 L C 2.586 179.452 176.870 -0.007 0.000 1.085 28 L CA 1.775 56.624 54.840 0.015 0.000 0.755 28 L CB -1.236 40.826 42.059 0.005 0.000 0.904 28 L HN 0.372 nan 8.230 nan 0.000 0.435 29 G N -0.892 107.899 108.800 -0.015 0.000 2.402 29 G HA2 -0.245 3.713 3.960 -0.003 0.000 0.216 29 G HA3 -0.245 3.713 3.960 -0.003 0.000 0.216 29 G C 1.771 176.656 174.900 -0.025 0.000 1.162 29 G CA 0.606 45.693 45.100 -0.022 0.000 0.777 29 G HN 0.374 nan 8.290 nan 0.000 0.539 30 R N -0.627 119.859 120.500 -0.024 0.000 2.236 30 R HA 0.185 4.523 4.340 -0.003 0.000 0.208 30 R C 2.353 178.632 176.300 -0.035 0.000 1.036 30 R CA 0.392 56.470 56.100 -0.038 0.000 1.001 30 R CB -0.188 30.091 30.300 -0.035 0.000 0.896 30 R HN 0.406 nan 8.270 nan 0.000 0.464 31 L N 0.238 121.468 121.223 0.012 0.000 2.044 31 L HA -0.074 4.264 4.340 -0.003 0.000 0.205 31 L C 1.593 178.468 176.870 0.008 0.000 1.075 31 L CA 1.557 56.439 54.840 0.069 0.000 0.747 31 L CB -0.241 41.876 42.059 0.096 0.000 0.903 31 L HN 0.025 nan 8.230 nan 0.000 0.435 32 L N -0.637 120.584 121.223 -0.004 0.000 2.131 32 L HA -0.128 4.210 4.340 -0.003 0.000 0.210 32 L C 2.394 179.233 176.870 -0.052 0.000 1.092 32 L CA 1.297 56.129 54.840 -0.014 0.000 0.759 32 L CB -0.993 41.059 42.059 -0.011 0.000 0.903 32 L HN 0.177 nan 8.230 nan 0.000 0.435 33 V N -2.195 117.676 119.914 -0.071 0.000 2.599 33 V HA -0.073 4.045 4.120 -0.003 0.000 0.245 33 V C 2.207 178.204 176.094 -0.162 0.000 1.046 33 V CA 0.724 62.971 62.300 -0.090 0.000 1.065 33 V CB 0.297 32.077 31.823 -0.073 0.000 0.703 33 V HN 0.171 nan 8.190 nan 0.000 0.464 34 V N -1.487 118.267 119.914 -0.268 0.000 2.649 34 V HA -0.022 4.096 4.120 -0.003 0.000 0.248 34 V C 0.845 176.497 176.094 -0.736 0.000 1.054 34 V CA 1.138 63.131 62.300 -0.512 0.000 1.073 34 V CB -0.398 31.008 31.823 -0.696 0.000 0.699 34 V HN 0.605 nan 8.190 nan 0.000 0.463 35 Y N 0.498 120.566 120.300 -0.386 0.000 2.553 35 Y HA 0.368 4.925 4.550 0.013 0.000 0.369 35 Y C -1.535 173.830 175.900 -0.892 0.000 0.964 35 Y CA -3.065 54.440 58.100 -0.991 0.000 1.156 35 Y CB -0.006 37.829 38.460 -1.043 0.000 1.218 35 Y HN 0.191 nan 8.280 nan 0.000 0.630 36 P HA -0.228 nan 4.420 nan 0.000 0.224 36 P C 0.632 177.973 177.300 0.067 0.000 1.138 36 P CA 1.579 64.646 63.100 -0.056 0.000 0.780 36 P CB -0.287 31.455 31.700 0.071 0.000 0.755 37 W N -0.313 121.043 121.300 0.094 0.000 3.290 37 W HA 0.226 4.875 4.660 -0.019 0.000 0.287 37 W C 1.115 177.654 176.519 0.032 0.000 1.288 37 W CA 0.705 58.072 57.345 0.036 0.000 1.725 37 W CB -1.720 27.755 29.460 0.024 0.000 1.103 37 W HN -0.142 nan 8.180 nan 0.000 0.670 38 T N -2.759 111.751 114.554 -0.074 0.000 3.054 38 T HA -0.055 4.293 4.350 -0.003 0.000 0.259 38 T C 1.620 176.445 174.700 0.208 0.000 1.092 38 T CA 0.896 63.056 62.100 0.099 0.000 1.121 38 T CB -0.271 68.619 68.868 0.037 0.000 0.912 38 T HN 0.288 nan 8.240 nan 0.000 0.489 39 Q N 1.400 121.279 119.800 0.132 0.000 2.133 39 Q HA -0.210 4.128 4.340 -0.003 0.000 0.208 39 Q C 2.367 178.427 176.000 0.100 0.000 0.991 39 Q CA 1.800 57.704 55.803 0.169 0.000 0.867 39 Q CB -0.345 28.451 28.738 0.096 0.000 0.911 39 Q HN 0.521 nan 8.270 nan 0.000 0.417 40 R N -0.767 119.695 120.500 -0.062 0.000 2.279 40 R HA -0.252 4.086 4.340 -0.003 0.000 0.264 40 R C 1.068 177.063 176.300 -0.509 0.000 1.138 40 R CA 2.172 58.073 56.100 -0.333 0.000 0.981 40 R CB -0.416 29.475 30.300 -0.682 0.000 0.909 40 R HN 0.333 nan 8.270 nan 0.000 0.462 41 F N -1.736 118.005 119.950 -0.348 0.000 2.693 41 F HA 0.186 4.707 4.527 -0.009 0.000 0.303 41 F C 0.107 175.265 175.800 -1.069 0.000 1.097 41 F CA -0.169 57.405 58.000 -0.710 0.000 1.330 41 F CB 0.576 39.023 39.000 -0.921 0.000 1.067 41 F HN -0.090 nan 8.300 nan 0.000 0.565 42 F N -0.410 119.441 119.950 -0.165 0.000 2.677 42 F HA 0.214 4.738 4.527 -0.006 0.000 0.388 42 F C -0.060 175.576 175.800 -0.273 0.000 1.400 42 F CA -1.195 56.535 58.000 -0.449 0.000 1.162 42 F CB -0.184 38.276 39.000 -0.900 0.000 1.135 42 F HN -0.109 nan 8.300 nan 0.000 0.516 43 D N -1.613 118.816 120.400 0.049 0.000 2.538 43 D HA 0.060 4.699 4.640 -0.003 0.000 0.234 43 D C 1.437 177.828 176.300 0.152 0.000 1.191 43 D CA 0.215 54.280 54.000 0.108 0.000 0.828 43 D CB 0.551 41.387 40.800 0.060 0.000 0.981 43 D HN 0.145 nan 8.370 nan 0.000 0.490 44 S N -1.041 114.801 115.700 0.237 0.000 2.502 44 S HA 0.164 4.632 4.470 -0.003 0.000 0.215 44 S C 1.045 175.913 174.600 0.447 0.000 1.009 44 S CA -0.420 57.947 58.200 0.278 0.000 0.908 44 S CB -0.379 62.979 63.200 0.263 0.000 0.801 44 S HN 0.359 nan 8.310 nan 0.000 0.505 45 F N 1.908 121.931 119.950 0.121 0.000 2.780 45 F HA 0.269 4.796 4.527 -0.001 0.000 0.299 45 F C 1.827 177.660 175.800 0.055 0.000 1.146 45 F CA 0.023 58.076 58.000 0.089 0.000 1.428 45 F CB 0.152 39.208 39.000 0.094 0.000 1.115 45 F HN 0.497 nan 8.300 nan 0.000 0.583 46 G N 1.032 109.972 108.800 0.234 0.000 2.475 46 G HA2 -0.296 3.662 3.960 -0.003 0.000 0.223 46 G HA3 -0.296 3.662 3.960 -0.003 0.000 0.223 46 G C -0.467 174.501 174.900 0.113 0.000 1.201 46 G CA -0.545 44.635 45.100 0.133 0.000 0.962 46 G HN 0.282 nan 8.290 nan 0.000 0.586 47 N N 0.926 119.673 118.700 0.079 0.000 2.423 47 N HA 0.332 5.070 4.740 -0.003 0.000 0.275 47 N C 1.000 176.552 175.510 0.071 0.000 1.283 47 N CA -0.144 52.943 53.050 0.062 0.000 0.932 47 N CB -0.091 38.420 38.487 0.040 0.000 1.185 47 N HN 0.425 nan 8.380 nan 0.000 0.483 48 L N 2.672 123.939 121.223 0.073 0.000 3.122 48 L HA 0.088 4.426 4.340 -0.003 0.000 0.274 48 L C 1.449 178.347 176.870 0.048 0.000 1.222 48 L CA 0.043 54.925 54.840 0.070 0.000 1.028 48 L CB 0.261 42.375 42.059 0.091 0.000 1.386 48 L HN 0.566 nan 8.230 nan 0.000 0.578 49 S N -1.555 114.169 115.700 0.040 0.000 2.522 49 S HA 0.039 4.508 4.470 -0.003 0.000 0.227 49 S C 0.818 175.431 174.600 0.021 0.000 0.986 49 S CA 0.003 58.221 58.200 0.030 0.000 0.929 49 S CB -0.067 63.150 63.200 0.027 0.000 0.769 49 S HN 0.393 nan 8.310 nan 0.000 0.529 50 S N -0.657 115.052 115.700 0.015 0.000 2.588 50 S HA 0.828 5.296 4.470 -0.003 0.000 0.275 50 S C 0.700 175.301 174.600 0.003 0.000 1.130 50 S CA -0.509 57.696 58.200 0.008 0.000 0.855 50 S CB 1.367 64.571 63.200 0.006 0.000 1.116 50 S HN 0.251 nan 8.310 nan 0.000 0.472 51 A N 1.359 124.176 122.820 -0.005 0.000 2.019 51 A HA 0.026 4.344 4.320 -0.003 0.000 0.219 51 A C 2.069 179.646 177.584 -0.011 0.000 1.164 51 A CA 1.947 53.976 52.037 -0.013 0.000 0.644 51 A CB -1.152 17.836 19.000 -0.021 0.000 0.805 51 A HN 0.760 nan 8.150 nan 0.000 0.449 52 S N -0.927 114.769 115.700 -0.007 0.000 2.414 52 S HA 0.143 4.612 4.470 -0.003 0.000 0.227 52 S C 2.180 176.778 174.600 -0.003 0.000 1.022 52 S CA 0.816 59.011 58.200 -0.007 0.000 0.958 52 S CB -0.192 63.004 63.200 -0.006 0.000 0.797 52 S HN 0.762 nan 8.310 nan 0.000 0.493 53 A N 1.627 124.449 122.820 0.003 0.000 2.014 53 A HA 0.054 4.372 4.320 -0.003 0.000 0.218 53 A C 2.038 179.630 177.584 0.013 0.000 1.163 53 A CA 1.025 53.068 52.037 0.010 0.000 0.652 53 A CB -0.650 18.360 19.000 0.018 0.000 0.808 53 A HN 0.673 nan 8.150 nan 0.000 0.449 54 I N -4.283 116.294 120.570 0.012 0.000 2.333 54 I HA -0.076 4.092 4.170 -0.003 0.000 0.246 54 I C 1.883 178.001 176.117 0.002 0.000 1.106 54 I CA 1.041 62.349 61.300 0.014 0.000 1.411 54 I CB -0.361 37.644 38.000 0.008 0.000 1.082 54 I HN 0.027 nan 8.210 nan 0.000 0.420 55 M N 1.649 121.245 119.600 -0.008 0.000 2.557 55 M HA 0.096 4.574 4.480 -0.003 0.000 0.259 55 M C 1.948 178.238 176.300 -0.016 0.000 1.086 55 M CA 1.254 56.544 55.300 -0.016 0.000 1.096 55 M CB -1.147 31.441 32.600 -0.021 0.000 1.424 55 M HN 0.541 nan 8.290 nan 0.000 0.488 56 G N -0.354 108.439 108.800 -0.011 0.000 2.939 56 G HA2 -0.042 3.916 3.960 -0.003 0.000 0.216 56 G HA3 -0.042 3.916 3.960 -0.003 0.000 0.216 56 G C 0.586 175.477 174.900 -0.015 0.000 1.125 56 G CA -0.279 44.812 45.100 -0.014 0.000 0.766 56 G HN 0.356 nan 8.290 nan 0.000 0.541 57 N N 1.690 120.386 118.700 -0.008 0.000 2.468 57 N HA 0.084 4.823 4.740 -0.003 0.000 0.265 57 N C -1.249 174.236 175.510 -0.041 0.000 1.199 57 N CA -1.305 51.737 53.050 -0.012 0.000 0.928 57 N CB 2.192 40.693 38.487 0.023 0.000 1.059 57 N HN -0.016 nan 8.380 nan 0.000 0.467 58 P HA -0.030 nan 4.420 nan 0.000 0.225 58 P C 0.744 177.957 177.300 -0.144 0.000 1.156 58 P CA 0.978 64.028 63.100 -0.083 0.000 0.787 58 P CB 0.551 32.207 31.700 -0.073 0.000 0.802 59 K N -0.262 119.984 120.400 -0.255 0.000 2.116 59 K HA -0.005 4.313 4.320 -0.003 0.000 0.203 59 K C 2.020 178.367 176.600 -0.422 0.000 1.052 59 K CA 0.674 56.632 56.287 -0.548 0.000 0.952 59 K CB -0.583 31.280 32.500 -1.062 0.000 0.729 59 K HN -0.133 nan 8.250 nan 0.000 0.446 60 V N 1.136 120.957 119.914 -0.156 0.000 2.270 60 V HA -0.240 3.878 4.120 -0.003 0.000 0.245 60 V C 1.985 178.094 176.094 0.025 0.000 1.043 60 V CA 1.664 64.005 62.300 0.068 0.000 1.014 60 V CB -0.292 31.570 31.823 0.066 0.000 0.645 60 V HN 0.271 nan 8.190 nan 0.000 0.447 61 K N -0.098 120.290 120.400 -0.020 0.000 2.113 61 K HA -0.204 4.114 4.320 -0.003 0.000 0.208 61 K C 2.229 178.823 176.600 -0.010 0.000 1.047 61 K CA 1.595 57.870 56.287 -0.020 0.000 0.928 61 K CB -0.368 32.112 32.500 -0.033 0.000 0.716 61 K HN 0.499 nan 8.250 nan 0.000 0.446 62 A N 0.292 123.102 122.820 -0.017 0.000 1.873 62 A HA -0.198 4.120 4.320 -0.003 0.000 0.215 62 A C 1.915 179.547 177.584 0.079 0.000 1.186 62 A CA 1.793 53.836 52.037 0.009 0.000 0.616 62 A CB -0.671 18.311 19.000 -0.030 0.000 0.823 62 A HN 0.447 nan 8.150 nan 0.000 0.442 63 H N -0.501 118.594 119.070 0.041 0.000 2.502 63 H HA 0.133 4.686 4.556 -0.004 0.000 0.283 63 H C 1.943 177.340 175.328 0.114 0.000 1.015 63 H CA 1.237 57.364 56.048 0.132 0.000 1.298 63 H CB -0.411 29.521 29.762 0.283 0.000 1.411 63 H HN 0.313 nan 8.280 nan 0.000 0.556 64 G N 0.906 109.705 108.800 -0.002 0.000 2.421 64 G HA2 -0.312 3.646 3.960 -0.003 0.000 0.216 64 G HA3 -0.312 3.646 3.960 -0.003 0.000 0.216 64 G C 1.670 176.539 174.900 -0.053 0.000 1.171 64 G CA 0.815 45.883 45.100 -0.054 0.000 0.775 64 G HN 0.494 nan 8.290 nan 0.000 0.543 65 K N 0.854 121.242 120.400 -0.021 0.000 2.228 65 K HA 0.026 4.344 4.320 -0.003 0.000 0.202 65 K C 2.281 178.891 176.600 0.016 0.000 1.051 65 K CA 1.318 57.605 56.287 0.000 0.000 0.960 65 K CB -0.204 32.297 32.500 0.002 0.000 0.743 65 K HN 0.299 nan 8.250 nan 0.000 0.458 66 K N 0.839 121.241 120.400 0.003 0.000 2.002 66 K HA -0.095 4.223 4.320 -0.003 0.000 0.209 66 K C 2.006 178.616 176.600 0.018 0.000 1.048 66 K CA 1.403 57.711 56.287 0.036 0.000 0.930 66 K CB -0.071 32.485 32.500 0.094 0.000 0.714 66 K HN -0.017 nan 8.250 nan 0.000 0.438 67 V N 1.522 121.380 119.914 -0.093 0.000 2.255 67 V HA -0.268 3.851 4.120 -0.003 0.000 0.247 67 V C 2.305 178.433 176.094 0.057 0.000 1.051 67 V CA 1.599 63.870 62.300 -0.049 0.000 1.018 67 V CB -0.368 31.363 31.823 -0.154 0.000 0.641 67 V HN 0.444 nan 8.190 nan 0.000 0.445 68 L N 0.028 121.294 121.223 0.072 0.000 2.265 68 L HA -0.139 4.199 4.340 -0.003 0.000 0.215 68 L C 2.351 179.372 176.870 0.252 0.000 1.117 68 L CA 2.225 57.172 54.840 0.178 0.000 0.782 68 L CB -0.978 41.182 42.059 0.169 0.000 0.914 68 L HN 0.506 nan 8.230 nan 0.000 0.441 69 T N -2.208 112.451 114.554 0.175 0.000 2.978 69 T HA -0.100 4.248 4.350 -0.003 0.000 0.262 69 T C 2.031 176.831 174.700 0.165 0.000 1.063 69 T CA 1.127 63.336 62.100 0.182 0.000 1.140 69 T CB 0.076 69.014 68.868 0.116 0.000 0.886 69 T HN 0.335 nan 8.240 nan 0.000 0.470 70 S N 1.481 117.272 115.700 0.152 0.000 2.382 70 S HA -0.062 4.406 4.470 -0.003 0.000 0.228 70 S C 2.026 176.754 174.600 0.213 0.000 1.027 70 S CA 0.955 59.256 58.200 0.168 0.000 0.991 70 S CB -0.462 62.860 63.200 0.202 0.000 0.823 70 S HN 0.440 nan 8.310 nan 0.000 0.469 71 L N 1.052 122.408 121.223 0.222 0.000 2.131 71 L HA 0.257 4.595 4.340 -0.003 0.000 0.206 71 L C 2.418 179.317 176.870 0.049 0.000 1.087 71 L CA 1.499 56.457 54.840 0.197 0.000 0.767 71 L CB -0.968 41.174 42.059 0.137 0.000 0.917 71 L HN 0.416 nan 8.230 nan 0.000 0.441 72 G N -0.741 108.157 108.800 0.163 0.000 2.446 72 G HA2 -0.300 3.658 3.960 -0.003 0.000 0.217 72 G HA3 -0.300 3.658 3.960 -0.003 0.000 0.217 72 G C 1.102 176.015 174.900 0.022 0.000 1.168 72 G CA 0.941 46.147 45.100 0.176 0.000 0.771 72 G HN 0.396 nan 8.290 nan 0.000 0.551 73 D N 0.665 121.108 120.400 0.071 0.000 2.265 73 D HA 0.022 4.660 4.640 -0.003 0.000 0.208 73 D C 2.528 178.824 176.300 -0.007 0.000 0.977 73 D CA 1.026 55.042 54.000 0.026 0.000 0.871 73 D CB -0.137 40.677 40.800 0.024 0.000 0.925 73 D HN 0.359 nan 8.370 nan 0.000 0.485 74 A N 0.017 122.809 122.820 -0.047 0.000 2.132 74 A HA 0.025 4.343 4.320 -0.003 0.000 0.213 74 A C 1.960 179.488 177.584 -0.092 0.000 1.154 74 A CA -0.027 51.985 52.037 -0.042 0.000 0.753 74 A CB -0.108 18.946 19.000 0.091 0.000 0.826 74 A HN 0.087 nan 8.150 nan 0.000 0.469 75 I N 0.580 121.026 120.570 -0.208 0.000 2.423 75 I HA -0.220 3.948 4.170 -0.003 0.000 0.254 75 I C 1.806 177.740 176.117 -0.305 0.000 1.151 75 I CA 1.472 62.564 61.300 -0.347 0.000 1.421 75 I CB -0.763 36.922 38.000 -0.524 0.000 1.079 75 I HN 0.397 nan 8.210 nan 0.000 0.431 76 K N -0.148 120.076 120.400 -0.294 0.000 2.366 76 K HA -0.082 4.236 4.320 -0.003 0.000 0.198 76 K C 0.062 176.250 176.600 -0.687 0.000 1.044 76 K CA 0.743 56.739 56.287 -0.484 0.000 0.973 76 K CB -0.049 32.061 32.500 -0.650 0.000 0.767 76 K HN 0.493 nan 8.250 nan 0.000 0.475 77 H N -0.190 118.805 119.070 -0.125 0.000 2.439 77 H HA 0.121 4.674 4.556 -0.004 0.000 0.230 77 H C 0.234 175.517 175.328 -0.075 0.000 1.420 77 H CA -0.370 55.622 56.048 -0.094 0.000 1.305 77 H CB 0.583 30.287 29.762 -0.098 0.000 1.667 77 H HN -0.120 nan 8.280 nan 0.000 0.515 78 L N 0.565 121.745 121.223 -0.073 0.000 2.362 78 L HA -0.078 4.260 4.340 -0.003 0.000 0.219 78 L C 1.387 178.316 176.870 0.099 0.000 1.134 78 L CA 1.356 56.157 54.840 -0.066 0.000 0.807 78 L CB -0.150 41.686 42.059 -0.372 0.000 0.927 78 L HN 0.544 nan 8.230 nan 0.000 0.447 79 D N -0.396 120.043 120.400 0.065 0.000 2.317 79 D HA -0.084 4.554 4.640 -0.003 0.000 0.211 79 D C 0.264 176.624 176.300 0.100 0.000 0.966 79 D CA 0.813 54.871 54.000 0.096 0.000 0.876 79 D CB 0.234 41.066 40.800 0.052 0.000 0.927 79 D HN 0.514 nan 8.370 nan 0.000 0.519 80 D N -0.654 119.803 120.400 0.095 0.000 2.584 80 D HA 0.063 4.701 4.640 -0.003 0.000 0.238 80 D C 0.582 176.926 176.300 0.072 0.000 1.302 80 D CA -0.253 53.790 54.000 0.071 0.000 0.884 80 D CB 0.011 40.835 40.800 0.040 0.000 1.456 80 D HN -0.161 nan 8.370 nan 0.000 0.528 81 L N 1.592 122.882 121.223 0.112 0.000 2.313 81 L HA 0.132 4.470 4.340 -0.003 0.000 0.214 81 L C 2.356 179.336 176.870 0.183 0.000 1.119 81 L CA 0.429 55.369 54.840 0.166 0.000 0.809 81 L CB -0.130 42.065 42.059 0.226 0.000 0.933 81 L HN 0.320 nan 8.230 nan 0.000 0.449 82 K N 0.245 120.713 120.400 0.113 0.000 2.057 82 K HA -0.090 4.228 4.320 -0.003 0.000 0.206 82 K C 2.114 178.751 176.600 0.063 0.000 1.050 82 K CA 1.322 57.664 56.287 0.093 0.000 0.935 82 K CB -0.311 32.221 32.500 0.055 0.000 0.715 82 K HN 0.372 nan 8.250 nan 0.000 0.439 83 G N 0.024 108.835 108.800 0.020 0.000 2.421 83 G HA2 -0.161 3.798 3.960 -0.003 0.000 0.217 83 G HA3 -0.161 3.798 3.960 -0.003 0.000 0.217 83 G C 1.377 176.226 174.900 -0.084 0.000 1.143 83 G CA 0.838 45.922 45.100 -0.027 0.000 0.784 83 G HN 0.206 nan 8.290 nan 0.000 0.541 84 T N 0.402 114.881 114.554 -0.126 0.000 2.904 84 T HA 0.025 4.374 4.350 -0.003 0.000 0.267 84 T C 1.472 175.937 174.700 -0.392 0.000 1.059 84 T CA 0.610 62.518 62.100 -0.320 0.000 1.137 84 T CB -0.210 68.419 68.868 -0.398 0.000 0.879 84 T HN 0.298 nan 8.240 nan 0.000 0.467 85 F N 0.288 120.207 119.950 -0.051 0.000 2.661 85 F HA 0.506 5.035 4.527 0.003 0.000 0.306 85 F C 2.073 177.855 175.800 -0.030 0.000 1.094 85 F CA -0.606 57.365 58.000 -0.048 0.000 1.254 85 F CB 0.005 38.959 39.000 -0.075 0.000 1.040 85 F HN 0.058 nan 8.300 nan 0.000 0.562 86 A N 0.179 123.068 122.820 0.116 0.000 1.986 86 A HA -0.298 4.020 4.320 -0.003 0.000 0.220 86 A C 2.113 179.734 177.584 0.061 0.000 1.171 86 A CA 2.210 54.291 52.037 0.073 0.000 0.640 86 A CB -0.528 18.488 19.000 0.026 0.000 0.811 86 A HN 0.461 nan 8.150 nan 0.000 0.451 87 Q N -0.707 119.125 119.800 0.053 0.000 2.137 87 Q HA 0.103 4.441 4.340 -0.003 0.000 0.198 87 Q C 1.849 177.901 176.000 0.086 0.000 0.960 87 Q CA 0.968 56.797 55.803 0.043 0.000 0.847 87 Q CB -0.218 28.531 28.738 0.018 0.000 0.915 87 Q HN 0.624 nan 8.270 nan 0.000 0.448 88 L N -0.019 121.296 121.223 0.153 0.000 2.217 88 L HA -0.082 4.256 4.340 -0.003 0.000 0.211 88 L C 2.427 179.476 176.870 0.298 0.000 1.107 88 L CA 1.052 56.042 54.840 0.251 0.000 0.783 88 L CB -0.290 41.975 42.059 0.343 0.000 0.919 88 L HN 0.315 nan 8.230 nan 0.000 0.442 89 S N -0.125 115.687 115.700 0.187 0.000 2.345 89 S HA -0.243 4.225 4.470 -0.003 0.000 0.219 89 S C 1.923 176.594 174.600 0.118 0.000 1.031 89 S CA 1.528 59.839 58.200 0.184 0.000 0.984 89 S CB -0.104 63.186 63.200 0.149 0.000 0.874 89 S HN 0.495 nan 8.310 nan 0.000 0.451 90 E N 0.128 120.352 120.200 0.039 0.000 2.097 90 E HA -0.220 4.128 4.350 -0.003 0.000 0.196 90 E C 2.135 178.696 176.600 -0.064 0.000 1.000 90 E CA 1.542 57.909 56.400 -0.054 0.000 0.804 90 E CB -0.352 29.321 29.700 -0.045 0.000 0.740 90 E HN 0.540 nan 8.360 nan 0.000 0.454 91 L N 0.194 121.412 121.223 -0.007 0.000 2.141 91 L HA -0.118 4.220 4.340 -0.003 0.000 0.209 91 L C 1.937 178.729 176.870 -0.130 0.000 1.094 91 L CA 1.848 56.650 54.840 -0.063 0.000 0.763 91 L CB -0.248 41.779 42.059 -0.054 0.000 0.908 91 L HN 0.164 nan 8.230 nan 0.000 0.437 92 H N -2.568 116.474 119.070 -0.048 0.000 2.502 92 H HA -0.087 4.468 4.556 -0.001 0.000 0.283 92 H C 2.158 177.384 175.328 -0.169 0.000 1.015 92 H CA 1.406 57.455 56.048 0.002 0.000 1.298 92 H CB -0.062 29.857 29.762 0.262 0.000 1.411 92 H HN 0.511 nan 8.280 nan 0.000 0.556 93 C N 0.139 119.228 119.300 -0.352 0.000 2.793 93 C HA -0.066 4.392 4.460 -0.003 0.000 0.285 93 C C 2.208 177.035 174.990 -0.272 0.000 1.325 93 C CA 0.726 59.315 59.018 -0.714 0.000 1.694 93 C CB -0.391 26.689 27.740 -1.101 0.000 2.151 93 C HN 0.527 nan 8.230 nan 0.000 0.532 94 D N 0.650 120.943 120.400 -0.178 0.000 2.149 94 D HA -0.095 4.543 4.640 -0.003 0.000 0.198 94 D C 2.098 178.273 176.300 -0.209 0.000 0.990 94 D CA 1.290 55.243 54.000 -0.078 0.000 0.839 94 D CB -0.227 40.561 40.800 -0.019 0.000 0.948 94 D HN 0.522 nan 8.370 nan 0.000 0.460 95 K N -0.624 119.574 120.400 -0.337 0.000 2.367 95 K HA 0.249 4.567 4.320 -0.003 0.000 0.198 95 K C 2.145 178.369 176.600 -0.626 0.000 1.132 95 K CA 0.013 56.048 56.287 -0.419 0.000 0.941 95 K CB 0.325 32.695 32.500 -0.216 0.000 1.052 95 K HN 0.175 nan 8.250 nan 0.000 0.507 96 L N 0.456 121.373 121.223 -0.510 0.000 2.354 96 L HA 0.081 4.419 4.340 -0.003 0.000 0.212 96 L C -0.249 176.509 176.870 -0.187 0.000 1.091 96 L CA 0.232 54.871 54.840 -0.335 0.000 0.828 96 L CB -0.405 41.485 42.059 -0.282 0.000 0.973 96 L HN 0.327 nan 8.230 nan 0.000 0.461 97 H N -0.731 118.357 119.070 0.031 0.000 2.756 97 H HA -0.094 4.459 4.556 -0.005 0.000 0.315 97 H C -0.418 175.036 175.328 0.211 0.000 1.210 97 H CA 0.119 56.233 56.048 0.110 0.000 1.150 97 H CB -2.297 27.534 29.762 0.115 0.000 1.463 97 H HN 0.057 nan 8.280 nan 0.000 0.427 98 V N 0.974 121.004 119.914 0.194 0.000 2.407 98 V HA 0.073 4.191 4.120 -0.003 0.000 0.278 98 V C 1.037 177.209 176.094 0.129 0.000 1.037 98 V CA -0.642 61.648 62.300 -0.018 0.000 0.900 98 V CB 1.970 33.607 31.823 -0.310 0.000 0.983 98 V HN 0.287 nan 8.190 nan 0.000 0.459 99 D N 7.969 128.461 120.400 0.153 0.000 2.363 99 D HA 0.097 4.735 4.640 -0.003 0.000 0.263 99 D C -1.097 175.005 176.300 -0.330 0.000 1.258 99 D CA -1.845 52.170 54.000 0.025 0.000 0.907 99 D CB 1.523 42.386 40.800 0.106 0.000 1.107 99 D HN 0.287 nan 8.370 nan 0.000 0.495 100 P HA -0.171 nan 4.420 nan 0.000 0.229 100 P C 0.913 177.820 177.300 -0.655 0.000 1.150 100 P CA 0.612 63.134 63.100 -0.964 0.000 0.765 100 P CB 0.388 31.608 31.700 -0.800 0.000 0.783 101 E N 1.342 121.324 120.200 -0.363 0.000 2.204 101 E HA -0.178 4.170 4.350 -0.003 0.000 0.195 101 E C 1.604 178.081 176.600 -0.205 0.000 0.990 101 E CA 1.403 57.686 56.400 -0.194 0.000 0.821 101 E CB -1.138 28.512 29.700 -0.083 0.000 0.750 101 E HN 0.312 nan 8.360 nan 0.000 0.477 102 N N -0.969 117.541 118.700 -0.316 0.000 2.309 102 N HA -0.107 4.631 4.740 -0.003 0.000 0.182 102 N C 1.013 176.447 175.510 -0.126 0.000 1.018 102 N CA 0.969 53.887 53.050 -0.220 0.000 0.876 102 N CB -0.161 38.205 38.487 -0.202 0.000 0.972 102 N HN 0.135 nan 8.380 nan 0.000 0.434 103 F N 1.539 121.440 119.950 -0.082 0.000 2.171 103 F HA -0.063 4.464 4.527 -0.000 0.000 0.300 103 F C 2.051 177.804 175.800 -0.077 0.000 1.090 103 F CA 0.830 58.766 58.000 -0.107 0.000 1.293 103 F CB -0.587 38.311 39.000 -0.170 0.000 1.013 103 F HN -0.046 nan 8.300 nan 0.000 0.486 104 K N 0.172 120.610 120.400 0.064 0.000 2.057 104 K HA -0.097 4.221 4.320 -0.003 0.000 0.206 104 K C 2.192 178.787 176.600 -0.010 0.000 1.050 104 K CA 1.000 57.300 56.287 0.022 0.000 0.935 104 K CB -0.506 31.986 32.500 -0.014 0.000 0.715 104 K HN 0.241 nan 8.250 nan 0.000 0.439 105 L N 0.772 121.951 121.223 -0.074 0.000 2.042 105 L HA -0.197 4.141 4.340 -0.003 0.000 0.210 105 L C 2.434 179.283 176.870 -0.034 0.000 1.076 105 L CA 0.848 55.583 54.840 -0.175 0.000 0.749 105 L CB -0.250 41.616 42.059 -0.322 0.000 0.893 105 L HN 0.210 nan 8.230 nan 0.000 0.432 106 L N -0.487 120.755 121.223 0.032 0.000 2.179 106 L HA 0.023 4.362 4.340 -0.003 0.000 0.208 106 L C 2.270 179.193 176.870 0.087 0.000 1.096 106 L CA 1.544 56.434 54.840 0.083 0.000 0.779 106 L CB -0.552 41.575 42.059 0.113 0.000 0.922 106 L HN 0.088 nan 8.230 nan 0.000 0.443 107 G N -0.459 108.391 108.800 0.084 0.000 2.418 107 G HA2 -0.288 3.670 3.960 -0.003 0.000 0.217 107 G HA3 -0.288 3.670 3.960 -0.003 0.000 0.217 107 G C 1.347 176.311 174.900 0.107 0.000 1.158 107 G CA 0.825 45.983 45.100 0.097 0.000 0.771 107 G HN 0.432 nan 8.290 nan 0.000 0.545 108 N N 0.064 118.821 118.700 0.095 0.000 2.354 108 N HA -0.030 4.708 4.740 -0.003 0.000 0.179 108 N C 2.210 177.791 175.510 0.119 0.000 1.021 108 N CA 0.518 53.635 53.050 0.112 0.000 0.887 108 N CB -0.044 38.507 38.487 0.107 0.000 0.974 108 N HN 0.205 nan 8.380 nan 0.000 0.437 109 V N 0.933 120.919 119.914 0.121 0.000 2.453 109 V HA -0.091 4.027 4.120 -0.003 0.000 0.247 109 V C 2.216 178.339 176.094 0.048 0.000 1.048 109 V CA 0.750 63.113 62.300 0.105 0.000 1.049 109 V CB -0.375 31.523 31.823 0.124 0.000 0.672 109 V HN 0.182 nan 8.190 nan 0.000 0.457 110 L N -0.196 121.057 121.223 0.050 0.000 2.191 110 L HA -0.080 4.258 4.340 -0.003 0.000 0.212 110 L C 2.219 179.057 176.870 -0.054 0.000 1.103 110 L CA 1.696 56.543 54.840 0.011 0.000 0.769 110 L CB -0.259 41.834 42.059 0.057 0.000 0.908 110 L HN 0.114 nan 8.230 nan 0.000 0.438 111 V N -1.219 118.702 119.914 0.011 0.000 2.548 111 V HA -0.213 3.906 4.120 -0.003 0.000 0.249 111 V C 2.436 178.477 176.094 -0.089 0.000 1.055 111 V CA 1.998 64.309 62.300 0.017 0.000 1.065 111 V CB -0.570 31.374 31.823 0.202 0.000 0.681 111 V HN 0.496 nan 8.190 nan 0.000 0.462 112 T N -0.226 114.316 114.554 -0.020 0.000 2.777 112 T HA -0.130 4.218 4.350 -0.003 0.000 0.266 112 T C 1.912 176.552 174.700 -0.100 0.000 1.040 112 T CA 1.501 63.584 62.100 -0.029 0.000 1.141 112 T CB -0.059 68.820 68.868 0.019 0.000 0.868 112 T HN 0.256 nan 8.240 nan 0.000 0.444 113 V N 1.312 121.159 119.914 -0.111 0.000 2.626 113 V HA -0.013 4.105 4.120 -0.003 0.000 0.252 113 V C 2.306 178.283 176.094 -0.194 0.000 1.067 113 V CA 1.168 63.394 62.300 -0.123 0.000 1.081 113 V CB -0.459 31.305 31.823 -0.098 0.000 0.686 113 V HN 0.451 nan 8.190 nan 0.000 0.468 114 L N -0.344 120.680 121.223 -0.331 0.000 2.156 114 L HA -0.048 4.290 4.340 -0.003 0.000 0.208 114 L C 2.628 179.169 176.870 -0.550 0.000 1.095 114 L CA 1.253 55.810 54.840 -0.471 0.000 0.770 114 L CB -0.589 40.955 42.059 -0.858 0.000 0.914 114 L HN 0.363 nan 8.230 nan 0.000 0.439 115 A N 0.421 122.873 122.820 -0.613 0.000 1.897 115 A HA -0.121 4.197 4.320 -0.003 0.000 0.215 115 A C 2.135 179.681 177.584 -0.062 0.000 1.181 115 A CA 1.118 52.992 52.037 -0.271 0.000 0.620 115 A CB -0.477 18.518 19.000 -0.009 0.000 0.821 115 A HN 0.302 nan 8.150 nan 0.000 0.443 116 I N -1.136 119.383 120.570 -0.084 0.000 2.179 116 I HA -0.285 3.883 4.170 -0.003 0.000 0.242 116 I C 2.495 178.566 176.117 -0.076 0.000 1.088 116 I CA 1.971 63.237 61.300 -0.057 0.000 1.357 116 I CB -0.563 37.400 38.000 -0.061 0.000 1.051 116 I HN 0.569 nan 8.210 nan 0.000 0.409 117 H N 0.598 119.535 119.070 -0.222 0.000 2.326 117 H HA -0.124 4.430 4.556 -0.003 0.000 0.301 117 H C 1.668 176.756 175.328 -0.400 0.000 1.081 117 H CA 1.901 57.727 56.048 -0.370 0.000 1.334 117 H CB -0.053 29.350 29.762 -0.598 0.000 1.385 117 H HN 0.255 nan 8.280 nan 0.000 0.504 118 F N 0.202 120.151 119.950 -0.002 0.000 2.727 118 F HA 0.212 4.736 4.527 -0.004 0.000 0.302 118 F C 2.020 177.834 175.800 0.024 0.000 1.097 118 F CA 0.206 58.214 58.000 0.014 0.000 1.330 118 F CB 0.077 39.153 39.000 0.126 0.000 1.084 118 F HN 0.476 nan 8.300 nan 0.000 0.578 119 G N 2.274 111.162 108.800 0.146 0.000 2.698 119 G HA2 -0.494 3.464 3.960 -0.003 0.000 0.337 119 G HA3 -0.494 3.464 3.960 -0.003 0.000 0.337 119 G C 1.397 176.404 174.900 0.178 0.000 1.286 119 G CA 1.119 46.292 45.100 0.121 0.000 1.000 119 G HN 0.502 nan 8.290 nan 0.000 0.547 120 K N 0.753 121.229 120.400 0.127 0.000 2.442 120 K HA 0.084 4.402 4.320 -0.003 0.000 0.198 120 K C 2.042 178.722 176.600 0.132 0.000 1.044 120 K CA 1.909 58.266 56.287 0.116 0.000 0.948 120 K CB -0.042 32.503 32.500 0.075 0.000 0.762 120 K HN 0.591 nan 8.250 nan 0.000 0.472 121 E N 0.296 120.603 120.200 0.178 0.000 2.208 121 E HA -0.087 4.262 4.350 -0.003 0.000 0.193 121 E C -0.407 176.299 176.600 0.178 0.000 0.988 121 E CA 0.251 56.748 56.400 0.161 0.000 0.828 121 E CB 0.086 29.906 29.700 0.200 0.000 0.763 121 E HN 0.315 nan 8.360 nan 0.000 0.478 122 F N 2.644 122.635 119.950 0.068 0.000 2.567 122 F HA 0.060 4.583 4.527 -0.007 0.000 0.352 122 F C 0.201 176.033 175.800 0.054 0.000 1.229 122 F CA -0.304 57.722 58.000 0.043 0.000 1.228 122 F CB -0.196 38.850 39.000 0.077 0.000 1.568 122 F HN -0.243 nan 8.300 nan 0.000 0.634 123 T N 3.020 117.507 114.554 -0.112 0.000 2.904 123 T HA 0.253 4.602 4.350 -0.003 0.000 0.290 123 T C -1.399 173.173 174.700 -0.214 0.000 1.018 123 T CA -1.707 60.328 62.100 -0.109 0.000 1.075 123 T CB 1.291 70.130 68.868 -0.048 0.000 0.986 123 T HN 0.286 nan 8.240 nan 0.000 0.523 124 P HA -0.204 nan 4.420 nan 0.000 0.218 124 P C 1.091 178.325 177.300 -0.110 0.000 1.152 124 P CA 1.404 64.442 63.100 -0.103 0.000 0.857 124 P CB 0.190 31.866 31.700 -0.040 0.000 0.787 125 E N -0.816 119.331 120.200 -0.089 0.000 2.274 125 E HA -0.049 4.300 4.350 -0.003 0.000 0.194 125 E C 1.936 178.494 176.600 -0.071 0.000 0.996 125 E CA 0.426 56.791 56.400 -0.059 0.000 0.840 125 E CB -0.678 29.002 29.700 -0.034 0.000 0.772 125 E HN 0.053 nan 8.360 nan 0.000 0.491 126 V N 0.424 120.251 119.914 -0.145 0.000 2.788 126 V HA -0.130 3.988 4.120 -0.003 0.000 0.251 126 V C 2.299 178.304 176.094 -0.148 0.000 1.068 126 V CA 1.478 63.711 62.300 -0.112 0.000 1.090 126 V CB -0.218 31.517 31.823 -0.146 0.000 0.710 126 V HN 0.311 nan 8.190 nan 0.000 0.467 127 Q N 0.815 120.342 119.800 -0.455 0.000 2.083 127 Q HA -0.161 4.178 4.340 -0.003 0.000 0.198 127 Q C 2.258 178.285 176.000 0.045 0.000 0.969 127 Q CA 1.840 57.433 55.803 -0.350 0.000 0.838 127 Q CB -0.272 28.228 28.738 -0.397 0.000 0.900 127 Q HN 0.553 nan 8.270 nan 0.000 0.436 128 A N 0.443 123.263 122.820 -0.000 0.000 1.948 128 A HA -0.199 4.119 4.320 -0.003 0.000 0.220 128 A C 2.262 179.899 177.584 0.087 0.000 1.177 128 A CA 1.944 54.009 52.037 0.047 0.000 0.636 128 A CB -0.713 18.295 19.000 0.014 0.000 0.815 128 A HN 0.460 nan 8.150 nan 0.000 0.449 129 S N -1.936 113.818 115.700 0.089 0.000 2.368 129 S HA -0.151 4.317 4.470 -0.003 0.000 0.224 129 S C 1.443 176.103 174.600 0.101 0.000 1.029 129 S CA 1.188 59.434 58.200 0.077 0.000 0.988 129 S CB -0.409 62.784 63.200 -0.012 0.000 0.838 129 S HN 0.811 nan 8.310 nan 0.000 0.462 130 W N 1.808 123.172 121.300 0.107 0.000 2.678 130 W HA 0.131 4.786 4.660 -0.008 0.000 0.256 130 W C 2.419 179.022 176.519 0.141 0.000 1.280 130 W CA -0.075 57.361 57.345 0.151 0.000 1.345 130 W CB 0.004 29.609 29.460 0.242 0.000 1.118 130 W HN 0.238 nan 8.180 nan 0.000 0.629 131 Q N 0.328 120.309 119.800 0.302 0.000 2.187 131 Q HA -0.078 4.260 4.340 -0.003 0.000 0.199 131 Q C 1.835 177.920 176.000 0.142 0.000 0.957 131 Q CA 1.050 56.975 55.803 0.203 0.000 0.857 131 Q CB -0.200 28.627 28.738 0.149 0.000 0.929 131 Q HN 0.369 nan 8.270 nan 0.000 0.453 132 K N -0.076 120.398 120.400 0.124 0.000 2.057 132 K HA -0.028 4.290 4.320 -0.003 0.000 0.206 132 K C 2.128 178.791 176.600 0.105 0.000 1.050 132 K CA 0.750 57.065 56.287 0.046 0.000 0.935 132 K CB -0.007 32.483 32.500 -0.017 0.000 0.715 132 K HN 0.106 nan 8.250 nan 0.000 0.439 133 M N 0.718 120.451 119.600 0.223 0.000 2.077 133 M HA -0.143 4.335 4.480 -0.003 0.000 0.261 133 M C 2.171 178.560 176.300 0.148 0.000 1.070 133 M CA 1.487 56.914 55.300 0.212 0.000 1.125 133 M CB -0.232 32.373 32.600 0.008 0.000 1.339 133 M HN -0.026 nan 8.290 nan 0.000 0.409 134 V N 0.132 120.159 119.914 0.189 0.000 2.469 134 V HA -0.275 3.843 4.120 -0.003 0.000 0.251 134 V C 2.255 178.395 176.094 0.078 0.000 1.064 134 V CA 2.077 64.467 62.300 0.149 0.000 1.066 134 V CB -0.807 31.132 31.823 0.194 0.000 0.667 134 V HN 0.538 nan 8.190 nan 0.000 0.461 135 T N -0.355 114.243 114.554 0.073 0.000 2.857 135 T HA -0.045 4.303 4.350 -0.003 0.000 0.266 135 T C 1.770 176.472 174.700 0.004 0.000 1.048 135 T CA 1.279 63.398 62.100 0.032 0.000 1.139 135 T CB -0.316 68.566 68.868 0.022 0.000 0.874 135 T HN 0.614 nan 8.240 nan 0.000 0.455 136 G N 0.436 109.244 108.800 0.014 0.000 2.464 136 G HA2 -0.059 3.899 3.960 -0.003 0.000 0.217 136 G HA3 -0.059 3.899 3.960 -0.003 0.000 0.217 136 G C 1.618 176.514 174.900 -0.006 0.000 1.138 136 G CA 0.281 45.386 45.100 0.007 0.000 0.793 136 G HN 0.401 nan 8.290 nan 0.000 0.539 137 V N 1.184 121.080 119.914 -0.029 0.000 2.407 137 V HA -0.011 4.107 4.120 -0.003 0.000 0.245 137 V C 3.233 179.153 176.094 -0.291 0.000 1.041 137 V CA 1.849 64.048 62.300 -0.169 0.000 1.040 137 V CB -0.341 31.392 31.823 -0.150 0.000 0.671 137 V HN 0.423 nan 8.190 nan 0.000 0.455 138 A N -1.196 121.535 122.820 -0.148 0.000 1.930 138 A HA -0.197 4.121 4.320 -0.003 0.000 0.217 138 A C 2.509 180.058 177.584 -0.058 0.000 1.175 138 A CA 2.084 54.075 52.037 -0.076 0.000 0.627 138 A CB -0.633 18.396 19.000 0.048 0.000 0.815 138 A HN 0.445 nan 8.150 nan 0.000 0.443 139 S N -0.750 114.917 115.700 -0.056 0.000 2.383 139 S HA 0.032 4.500 4.470 -0.003 0.000 0.227 139 S C 2.117 176.691 174.600 -0.044 0.000 1.026 139 S CA 1.259 59.437 58.200 -0.037 0.000 0.981 139 S CB -0.310 62.874 63.200 -0.027 0.000 0.818 139 S HN 0.750 nan 8.310 nan 0.000 0.472 140 A N 0.695 123.472 122.820 -0.071 0.000 1.970 140 A HA 0.226 4.544 4.320 -0.003 0.000 0.216 140 A C 2.012 179.543 177.584 -0.089 0.000 1.170 140 A CA 0.602 52.621 52.037 -0.030 0.000 0.645 140 A CB -0.447 18.584 19.000 0.052 0.000 0.816 140 A HN 0.522 nan 8.150 nan 0.000 0.447 141 L N 0.281 121.327 121.223 -0.296 0.000 2.291 141 L HA -0.086 4.252 4.340 -0.003 0.000 0.214 141 L C 2.502 179.340 176.870 -0.054 0.000 1.120 141 L CA 1.562 56.145 54.840 -0.427 0.000 0.799 141 L CB -0.100 41.265 42.059 -1.157 0.000 0.925 141 L HN 0.632 nan 8.230 nan 0.000 0.446 142 S N -3.117 112.582 115.700 -0.002 0.000 2.524 142 S HA 0.008 4.477 4.470 -0.003 0.000 0.215 142 S C 1.807 176.465 174.600 0.098 0.000 0.986 142 S CA 0.208 58.410 58.200 0.003 0.000 0.911 142 S CB 0.417 63.541 63.200 -0.126 0.000 0.805 142 S HN 0.198 nan 8.310 nan 0.000 0.501 143 S N 2.215 117.963 115.700 0.081 0.000 2.407 143 S HA -0.045 4.423 4.470 -0.003 0.000 0.235 143 S C 1.269 175.934 174.600 0.109 0.000 1.036 143 S CA 1.115 59.361 58.200 0.077 0.000 1.013 143 S CB -0.269 62.964 63.200 0.055 0.000 0.820 143 S HN 0.570 nan 8.310 nan 0.000 0.476 144 R N 0.016 120.617 120.500 0.168 0.000 3.130 144 R HA 0.323 4.661 4.340 -0.003 0.000 0.348 144 R C -1.135 175.228 176.300 0.105 0.000 1.241 144 R CA -0.137 56.021 56.100 0.096 0.000 1.141 144 R CB 0.238 30.537 30.300 -0.002 0.000 1.453 144 R HN 0.379 nan 8.270 nan 0.000 0.590 145 Y N 0.242 120.550 120.300 0.014 0.000 2.376 145 Y HA 0.288 4.844 4.550 0.009 0.000 0.325 145 Y C 0.961 176.961 175.900 0.168 0.000 1.199 145 Y CA -0.320 57.839 58.100 0.098 0.000 1.206 145 Y CB 1.283 39.813 38.460 0.116 0.000 1.229 145 Y HN 0.333 nan 8.280 nan 0.000 0.480 146 H N 0.000 119.152 119.070 0.137 0.000 2.539 146 H HA 0.000 4.553 4.556 -0.005 0.000 0.296 146 H CA 0.000 56.102 56.048 0.091 0.000 1.023 146 H CB 0.000 29.795 29.762 0.056 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496