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 1fux_1_B DATA FIRST_RESID -1 DATA SEQUENCE AEFQVTSNEI KTGEQLTTSH VFSGFGcEGG NTSPSLTWSG VPEGTKSFAV DATA SEQUENCE TVYDPDAPTG SGWWHWTVVN IPATVTYLPV DAGRRDGTKL PTGAVQGRND DATA SEQUENCE FGYAGFGGAc PPKGDKPHHY QFKVWALKTE KIPVDSNSSG ALVGYXLNAN DATA SEQUENCE KIATAEITPV YEIK 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 A HA 0.000 nan 4.320 nan 0.000 0.244 -1 A C 0.000 177.631 177.584 0.078 0.000 1.274 -1 A CA 0.000 52.073 52.037 0.060 0.000 0.836 -1 A CB 0.000 19.027 19.000 0.045 0.000 0.831 0 E N 0.120 120.386 120.200 0.110 0.000 2.072 0 E HA 0.119 4.471 4.350 0.002 0.000 0.190 0 E C 0.509 177.236 176.600 0.212 0.000 0.982 0 E CA 0.778 57.257 56.400 0.132 0.000 0.803 0 E CB -0.174 29.600 29.700 0.124 0.000 0.755 0 E HN 0.468 nan 8.360 nan 0.000 0.453 1 F N 2.856 122.839 119.950 0.055 0.000 2.462 1 F HA 0.195 4.723 4.527 0.002 0.000 0.360 1 F C -0.186 175.648 175.800 0.056 0.000 1.134 1 F CA -0.241 57.803 58.000 0.073 0.000 1.148 1 F CB -0.252 38.787 39.000 0.065 0.000 1.147 1 F HN -0.144 nan 8.300 nan 0.000 0.550 2 Q N 3.567 123.259 119.800 -0.180 0.000 2.484 2 Q HA 0.740 5.082 4.340 0.002 0.000 0.285 2 Q C -1.656 174.203 176.000 -0.234 0.000 1.097 2 Q CA -1.259 54.421 55.803 -0.206 0.000 0.802 2 Q CB 3.200 31.911 28.738 -0.045 0.000 1.444 2 Q HN 0.461 nan 8.270 nan 0.000 0.429 3 V N 0.724 120.543 119.914 -0.157 0.000 2.841 3 V HA 0.771 4.892 4.120 0.002 0.000 0.310 3 V C -1.166 174.925 176.094 -0.005 0.000 1.090 3 V CA -0.136 62.139 62.300 -0.043 0.000 0.930 3 V CB 2.286 34.071 31.823 -0.063 0.000 1.014 3 V HN 0.999 nan 8.190 nan 0.000 0.425 4 T N 2.071 116.645 114.554 0.034 0.000 2.864 4 T HA 0.823 5.174 4.350 0.002 0.000 0.289 4 T C -0.541 174.174 174.700 0.026 0.000 1.082 4 T CA -0.623 61.486 62.100 0.015 0.000 1.009 4 T CB 1.828 70.702 68.868 0.009 0.000 1.234 4 T HN 1.002 nan 8.240 nan 0.000 0.526 5 S N -0.872 114.823 115.700 -0.009 0.000 2.556 5 S HA 0.432 4.903 4.470 0.002 0.000 0.271 5 S C -0.117 174.473 174.600 -0.016 0.000 1.135 5 S CA -0.828 57.360 58.200 -0.020 0.000 0.858 5 S CB 1.422 64.553 63.200 -0.115 0.000 1.114 5 S HN 0.683 nan 8.310 nan 0.000 0.468 6 N N 1.638 120.341 118.700 0.005 0.000 2.422 6 N HA 0.085 4.827 4.740 0.002 0.000 0.181 6 N C 0.318 175.823 175.510 -0.008 0.000 1.080 6 N CA 0.568 53.623 53.050 0.008 0.000 0.893 6 N CB 0.227 38.735 38.487 0.035 0.000 0.973 6 N HN 0.549 nan 8.380 nan 0.000 0.456 7 E N 0.178 120.352 120.200 -0.043 0.000 2.399 7 E HA 0.266 4.617 4.350 0.002 0.000 0.205 7 E C 0.680 177.208 176.600 -0.120 0.000 0.906 7 E CA 0.080 56.458 56.400 -0.036 0.000 0.998 7 E CB 0.796 30.500 29.700 0.006 0.000 1.002 7 E HN 0.411 nan 8.360 nan 0.000 0.501 8 I N -2.767 117.679 120.570 -0.207 0.000 3.042 8 I HA 0.638 4.810 4.170 0.002 0.000 0.310 8 I C -0.807 175.223 176.117 -0.145 0.000 1.117 8 I CA -1.249 59.915 61.300 -0.227 0.000 1.003 8 I CB 2.494 40.224 38.000 -0.449 0.000 1.228 8 I HN -0.265 nan 8.210 nan 0.000 0.443 9 K N 1.650 121.995 120.400 -0.092 0.000 2.527 9 K HA 0.436 4.757 4.320 0.002 0.000 0.260 9 K C -1.017 175.576 176.600 -0.011 0.000 0.937 9 K CA -0.520 55.738 56.287 -0.047 0.000 0.826 9 K CB 2.472 34.959 32.500 -0.021 0.000 1.359 9 K HN 0.811 nan 8.250 nan 0.000 0.434 10 T N 1.538 116.097 114.554 0.008 0.000 2.908 10 T HA 0.198 4.550 4.350 0.002 0.000 0.301 10 T C 1.080 175.814 174.700 0.056 0.000 1.019 10 T CA 1.753 63.881 62.100 0.046 0.000 1.152 10 T CB 0.423 69.317 68.868 0.043 0.000 0.966 10 T HN 0.889 nan 8.240 nan 0.000 0.540 11 G N 2.814 111.666 108.800 0.086 0.000 2.205 11 G HA2 -0.203 3.759 3.960 0.002 0.000 0.261 11 G HA3 -0.203 3.759 3.960 0.002 0.000 0.261 11 G C -0.023 174.915 174.900 0.063 0.000 0.980 11 G CA -0.174 44.975 45.100 0.081 0.000 0.632 11 G HN 0.654 nan 8.290 nan 0.000 0.533 12 E N 0.401 120.635 120.200 0.057 0.000 2.204 12 E HA 0.446 4.797 4.350 0.002 0.000 0.276 12 E C 0.301 176.947 176.600 0.076 0.000 0.974 12 E CA -0.830 55.601 56.400 0.051 0.000 0.815 12 E CB 1.467 31.187 29.700 0.034 0.000 1.119 12 E HN 0.404 nan 8.360 nan 0.000 0.393 13 Q N 2.187 122.036 119.800 0.082 0.000 2.263 13 Q HA 0.005 4.346 4.340 0.002 0.000 0.289 13 Q C -0.643 175.459 176.000 0.169 0.000 1.061 13 Q CA -0.230 55.652 55.803 0.131 0.000 0.927 13 Q CB 0.187 28.980 28.738 0.091 0.000 1.154 13 Q HN 0.261 nan 8.270 nan 0.000 0.378 14 L N 3.998 125.370 121.223 0.248 0.000 2.506 14 L HA 0.117 4.458 4.340 0.002 0.000 0.281 14 L C 0.600 177.580 176.870 0.183 0.000 1.228 14 L CA 0.872 55.815 54.840 0.171 0.000 0.850 14 L CB 0.381 42.470 42.059 0.051 0.000 1.110 14 L HN 0.986 nan 8.230 nan 0.000 0.496 15 T N -1.525 113.120 114.554 0.152 0.000 2.847 15 T HA 0.245 4.597 4.350 0.002 0.000 0.279 15 T C 1.407 176.091 174.700 -0.027 0.000 0.984 15 T CA 0.014 62.163 62.100 0.081 0.000 0.988 15 T CB 0.590 69.491 68.868 0.055 0.000 1.040 15 T HN 0.760 nan 8.240 nan 0.000 0.528 16 T N -1.606 112.914 114.554 -0.056 0.000 2.849 16 T HA -0.177 4.174 4.350 0.002 0.000 0.270 16 T C 2.153 176.738 174.700 -0.191 0.000 1.066 16 T CA 1.549 63.585 62.100 -0.105 0.000 1.130 16 T CB -0.918 67.909 68.868 -0.069 0.000 0.864 16 T HN 0.621 nan 8.240 nan 0.000 0.481 17 S N 1.143 116.667 115.700 -0.294 0.000 2.400 17 S HA -0.187 4.284 4.470 0.002 0.000 0.232 17 S C 1.426 175.689 174.600 -0.562 0.000 1.025 17 S CA 0.953 58.866 58.200 -0.477 0.000 0.993 17 S CB -0.621 62.175 63.200 -0.672 0.000 0.808 17 S HN 0.797 nan 8.310 nan 0.000 0.478 18 H N -0.106 118.929 119.070 -0.058 0.000 2.505 18 H HA 0.399 4.956 4.556 0.002 0.000 0.286 18 H C -0.196 175.128 175.328 -0.007 0.000 1.072 18 H CA -0.193 55.874 56.048 0.032 0.000 1.141 18 H CB -0.210 29.564 29.762 0.019 0.000 1.550 18 H HN 0.203 nan 8.280 nan 0.000 0.547 19 V N 1.663 121.524 119.914 -0.089 0.000 2.617 19 V HA 0.059 4.180 4.120 0.002 0.000 0.298 19 V C 0.351 176.425 176.094 -0.033 0.000 1.048 19 V CA -0.750 61.434 62.300 -0.193 0.000 0.964 19 V CB 1.526 33.162 31.823 -0.312 0.000 1.004 19 V HN 0.079 nan 8.190 nan 0.000 0.466 20 F N 2.723 122.562 119.950 -0.184 0.000 2.490 20 F HA 0.251 4.776 4.527 -0.003 0.000 0.336 20 F C 0.920 176.597 175.800 -0.205 0.000 1.178 20 F CA 0.192 58.051 58.000 -0.236 0.000 1.301 20 F CB 1.048 39.862 39.000 -0.311 0.000 1.175 20 F HN 0.431 nan 8.300 nan 0.000 0.593 21 S N 3.031 118.114 115.700 -1.028 0.000 2.488 21 S HA 0.685 5.157 4.470 0.002 0.000 0.310 21 S C -0.353 173.607 174.600 -1.067 0.000 1.093 21 S CA 0.386 58.125 58.200 -0.767 0.000 1.129 21 S CB -0.741 62.126 63.200 -0.554 0.000 0.989 21 S HN 1.313 nan 8.310 nan 0.000 0.479 22 G N 2.796 111.251 108.800 -0.575 0.000 2.353 22 G HA2 0.333 4.294 3.960 0.002 0.000 0.308 22 G HA3 0.333 4.294 3.960 0.002 0.000 0.308 22 G C -0.728 174.226 174.900 0.090 0.000 1.418 22 G CA -0.563 44.326 45.100 -0.353 0.000 0.966 22 G HN 0.594 nan 8.290 nan 0.000 0.638 23 F N -0.499 119.557 119.950 0.177 0.000 3.091 23 F HA -0.119 4.425 4.527 0.028 0.000 0.288 23 F C 2.090 177.950 175.800 0.100 0.000 0.907 23 F CA 2.322 60.419 58.000 0.160 0.000 1.028 23 F CB -1.572 37.556 39.000 0.212 0.000 1.022 23 F HN 2.513 nan 8.300 nan 0.000 0.665 24 G N -2.194 106.733 108.800 0.211 0.000 2.234 24 G HA2 -0.365 3.596 3.960 0.002 0.000 0.260 24 G HA3 -0.365 3.596 3.960 0.002 0.000 0.260 24 G C 0.364 175.326 174.900 0.103 0.000 0.987 24 G CA -0.024 45.153 45.100 0.127 0.000 0.625 24 G HN 0.768 nan 8.290 nan 0.000 0.532 25 c N 1.251 119.927 118.600 0.127 0.000 2.415 25 c HA 0.596 5.168 4.570 0.002 0.000 0.369 25 c C 0.657 174.743 174.090 -0.007 0.000 1.279 25 c CA -0.306 56.078 56.329 0.091 0.000 1.886 25 c CB 0.651 43.258 42.510 0.160 0.000 2.468 25 c HN 0.494 nan 8.230 nan 0.000 0.553 26 E N 1.475 121.661 120.200 -0.023 0.000 3.170 26 E HA 0.381 4.732 4.350 0.002 0.000 0.212 26 E C 0.527 177.075 176.600 -0.087 0.000 1.143 26 E CA -0.089 56.267 56.400 -0.074 0.000 1.139 26 E CB 0.843 30.514 29.700 -0.049 0.000 1.346 26 E HN 0.899 nan 8.360 nan 0.000 0.432 27 G N -0.610 108.117 108.800 -0.121 0.000 2.601 27 G HA2 0.391 4.353 3.960 0.002 0.000 0.317 27 G HA3 0.391 4.353 3.960 0.002 0.000 0.317 27 G C 0.890 175.703 174.900 -0.145 0.000 1.246 27 G CA -0.462 44.563 45.100 -0.125 0.000 1.012 27 G HN 0.355 nan 8.290 nan 0.000 0.494 28 G N -0.718 107.997 108.800 -0.142 0.000 2.484 28 G HA2 -0.101 3.861 3.960 0.002 0.000 0.218 28 G HA3 -0.101 3.861 3.960 0.002 0.000 0.218 28 G C 0.934 175.769 174.900 -0.108 0.000 1.130 28 G CA 0.804 45.820 45.100 -0.141 0.000 0.784 28 G HN 0.936 nan 8.290 nan 0.000 0.543 29 N N -0.278 118.390 118.700 -0.054 0.000 2.714 29 N HA -0.159 4.582 4.740 0.002 0.000 0.252 29 N C -0.598 175.020 175.510 0.179 0.000 1.014 29 N CA 1.106 54.204 53.050 0.080 0.000 0.735 29 N CB -1.427 37.010 38.487 -0.084 0.000 0.924 29 N HN 0.249 nan 8.380 nan 0.000 0.540 30 T N 0.166 114.774 114.554 0.089 0.000 2.829 30 T HA 0.491 4.842 4.350 0.002 0.000 0.280 30 T C 0.055 174.509 174.700 -0.411 0.000 0.999 30 T CA -0.255 61.791 62.100 -0.089 0.000 0.983 30 T CB 1.231 70.014 68.868 -0.142 0.000 0.968 30 T HN 0.358 nan 8.240 nan 0.000 0.446 31 S N 4.536 119.713 115.700 -0.871 0.000 2.531 31 S HA 0.328 4.799 4.470 0.002 0.000 0.279 31 S C -2.320 172.000 174.600 -0.467 0.000 1.305 31 S CA -1.116 56.258 58.200 -1.378 0.000 1.058 31 S CB 0.144 62.486 63.200 -1.429 0.000 0.899 31 S HN 0.461 nan 8.310 nan 0.000 0.493 32 P HA 0.154 nan 4.420 nan 0.000 0.274 32 P C 0.029 177.270 177.300 -0.098 0.000 1.237 32 P CA -0.437 62.519 63.100 -0.239 0.000 0.793 32 P CB 0.686 31.999 31.700 -0.644 0.000 0.977 33 S N 1.623 117.284 115.700 -0.063 0.000 2.593 33 S HA 0.430 4.902 4.470 0.002 0.000 0.269 33 S C -0.066 174.533 174.600 -0.002 0.000 1.334 33 S CA -0.443 57.724 58.200 -0.055 0.000 1.015 33 S CB -0.112 63.070 63.200 -0.030 0.000 0.912 33 S HN 0.375 nan 8.310 nan 0.000 0.541 34 L N 1.320 122.556 121.223 0.021 0.000 2.436 34 L HA 0.525 4.867 4.340 0.002 0.000 0.268 34 L C -0.778 176.192 176.870 0.166 0.000 0.974 34 L CA -0.559 54.381 54.840 0.167 0.000 0.826 34 L CB 2.707 44.980 42.059 0.358 0.000 1.291 34 L HN 0.754 nan 8.230 nan 0.000 0.406 35 T N 0.861 115.541 114.554 0.209 0.000 2.890 35 T HA 0.445 4.797 4.350 0.002 0.000 0.295 35 T C -0.897 173.878 174.700 0.125 0.000 0.993 35 T CA -0.564 61.603 62.100 0.112 0.000 0.979 35 T CB 0.635 69.589 68.868 0.144 0.000 0.967 35 T HN 0.514 nan 8.240 nan 0.000 0.441 36 W N 2.295 123.567 121.300 -0.046 0.000 2.485 36 W HA 0.821 5.483 4.660 0.002 0.000 0.364 36 W C 0.102 176.598 176.519 -0.037 0.000 1.171 36 W CA -0.990 56.281 57.345 -0.124 0.000 1.304 36 W CB 0.582 29.897 29.460 -0.241 0.000 1.335 36 W HN 0.675 nan 8.180 nan 0.000 0.643 37 S N -0.741 115.095 115.700 0.228 0.000 2.625 37 S HA 0.645 5.116 4.470 0.002 0.000 0.271 37 S C 0.106 174.885 174.600 0.298 0.000 1.161 37 S CA -0.482 57.827 58.200 0.181 0.000 0.820 37 S CB 1.013 64.264 63.200 0.085 0.000 1.137 37 S HN 2.209 nan 8.310 nan 0.000 0.470 38 G N -0.064 108.888 108.800 0.253 0.000 2.225 38 G HA2 -0.144 3.818 3.960 0.002 0.000 0.264 38 G HA3 -0.144 3.818 3.960 0.002 0.000 0.264 38 G C 0.203 175.338 174.900 0.392 0.000 1.060 38 G CA -0.001 45.269 45.100 0.283 0.000 0.833 38 G HN 2.041 nan 8.290 nan 0.000 0.498 39 V N 0.381 120.526 119.914 0.386 0.000 2.540 39 V HA 0.493 4.614 4.120 0.002 0.000 0.297 39 V C -0.966 175.199 176.094 0.118 0.000 1.024 39 V CA -1.154 61.349 62.300 0.337 0.000 1.105 39 V CB 0.438 32.586 31.823 0.542 0.000 0.938 39 V HN 0.233 nan 8.190 nan 0.000 0.482 40 P HA 0.141 nan 4.420 nan 0.000 0.265 40 P C -0.452 176.822 177.300 -0.043 0.000 1.193 40 P CA 0.115 63.167 63.100 -0.080 0.000 0.765 40 P CB 0.257 31.835 31.700 -0.204 0.000 0.823 41 E N 1.446 121.635 120.200 -0.018 0.000 2.414 41 E HA 0.268 4.620 4.350 0.002 0.000 0.263 41 E C 1.190 177.767 176.600 -0.038 0.000 1.000 41 E CA 0.716 57.108 56.400 -0.013 0.000 0.914 41 E CB -0.183 29.515 29.700 -0.004 0.000 0.948 41 E HN 0.771 nan 8.360 nan 0.000 0.444 42 G N 2.935 111.711 108.800 -0.039 0.000 2.141 42 G HA2 -0.272 3.689 3.960 0.002 0.000 0.242 42 G HA3 -0.272 3.689 3.960 0.002 0.000 0.242 42 G C 0.325 175.170 174.900 -0.092 0.000 0.982 42 G CA 0.117 45.184 45.100 -0.054 0.000 0.662 42 G HN 0.516 nan 8.290 nan 0.000 0.527 43 T N 0.747 115.227 114.554 -0.125 0.000 2.834 43 T HA 0.382 4.733 4.350 0.002 0.000 0.298 43 T C 1.473 176.030 174.700 -0.237 0.000 0.966 43 T CA 0.516 62.480 62.100 -0.227 0.000 1.141 43 T CB 1.044 69.719 68.868 -0.322 0.000 0.905 43 T HN 0.368 nan 8.240 nan 0.000 0.535 44 K N 1.419 121.680 120.400 -0.232 0.000 2.367 44 K HA 0.196 4.518 4.320 0.002 0.000 0.195 44 K C 0.605 177.076 176.600 -0.215 0.000 1.060 44 K CA -0.032 56.149 56.287 -0.177 0.000 1.022 44 K CB 0.511 32.944 32.500 -0.111 0.000 0.894 44 K HN 0.665 nan 8.250 nan 0.000 0.540 45 S N -0.307 115.193 115.700 -0.334 0.000 2.595 45 S HA 0.543 5.014 4.470 0.002 0.000 0.270 45 S C -1.209 173.122 174.600 -0.448 0.000 1.145 45 S CA -1.056 56.959 58.200 -0.309 0.000 0.825 45 S CB 0.743 63.873 63.200 -0.118 0.000 1.107 45 S HN 0.020 nan 8.310 nan 0.000 0.461 46 F N 0.389 120.376 119.950 0.062 0.000 2.575 46 F HA 0.936 5.464 4.527 0.002 0.000 0.330 46 F C 0.607 176.391 175.800 -0.027 0.000 1.056 46 F CA -0.424 57.587 58.000 0.018 0.000 0.964 46 F CB 2.210 41.212 39.000 0.004 0.000 1.258 46 F HN 1.073 nan 8.300 nan 0.000 0.484 47 A N 0.548 123.476 122.820 0.180 0.000 2.556 47 A HA 0.867 5.189 4.320 0.002 0.000 0.294 47 A C -1.941 175.665 177.584 0.037 0.000 1.091 47 A CA -0.722 51.324 52.037 0.015 0.000 0.704 47 A CB 1.748 20.657 19.000 -0.151 0.000 1.300 47 A HN 0.490 nan 8.150 nan 0.000 0.406 48 V N 1.193 121.043 119.914 -0.106 0.000 2.638 48 V HA 0.766 4.888 4.120 0.002 0.000 0.306 48 V C -0.113 175.909 176.094 -0.121 0.000 1.052 48 V CA 0.011 62.242 62.300 -0.113 0.000 0.885 48 V CB 2.096 33.698 31.823 -0.368 0.000 0.999 48 V HN 1.286 nan 8.190 nan 0.000 0.424 49 T N 1.379 116.036 114.554 0.172 0.000 2.906 49 T HA 0.862 5.213 4.350 0.002 0.000 0.295 49 T C -1.048 173.824 174.700 0.286 0.000 1.061 49 T CA -0.817 61.438 62.100 0.258 0.000 1.000 49 T CB 2.002 71.191 68.868 0.535 0.000 1.103 49 T HN 0.345 nan 8.240 nan 0.000 0.486 50 V N 2.411 122.538 119.914 0.355 0.000 2.638 50 V HA 0.685 4.807 4.120 0.002 0.000 0.306 50 V C -1.561 174.790 176.094 0.428 0.000 1.052 50 V CA -0.849 61.555 62.300 0.173 0.000 0.885 50 V CB 1.487 33.288 31.823 -0.037 0.000 0.999 50 V HN 0.992 nan 8.190 nan 0.000 0.424 51 Y N 2.914 123.299 120.300 0.141 0.000 2.479 51 Y HA 0.618 5.170 4.550 0.004 0.000 0.338 51 Y C -1.236 174.679 175.900 0.025 0.000 1.055 51 Y CA -0.984 57.118 58.100 0.004 0.000 1.023 51 Y CB 2.045 40.298 38.460 -0.346 0.000 1.287 51 Y HN 0.701 nan 8.280 nan 0.000 0.447 52 D N 7.897 127.999 120.400 -0.497 0.000 2.392 52 D HA 0.365 5.006 4.640 0.002 0.000 0.228 52 D C -2.068 173.747 176.300 -0.808 0.000 1.074 52 D CA -2.663 51.041 54.000 -0.493 0.000 0.838 52 D CB 2.094 42.789 40.800 -0.175 0.000 1.067 52 D HN 0.356 nan 8.370 nan 0.000 0.511 53 P HA -0.020 nan 4.420 nan 0.000 0.226 53 P C 0.098 177.227 177.300 -0.285 0.000 1.153 53 P CA 0.585 63.478 63.100 -0.344 0.000 0.777 53 P CB 0.624 32.277 31.700 -0.078 0.000 0.794 54 D N -0.083 120.101 120.400 -0.360 0.000 2.350 54 D HA 0.112 4.753 4.640 0.002 0.000 0.213 54 D C 0.899 176.935 176.300 -0.440 0.000 1.031 54 D CA 0.069 53.798 54.000 -0.451 0.000 0.861 54 D CB -0.069 40.307 40.800 -0.706 0.000 0.926 54 D HN 0.088 nan 8.370 nan 0.000 0.520 55 A N 2.991 125.668 122.820 -0.238 0.000 2.522 55 A HA 0.191 4.512 4.320 0.002 0.000 0.256 55 A C -1.810 175.752 177.584 -0.038 0.000 1.086 55 A CA -0.751 51.266 52.037 -0.034 0.000 0.763 55 A CB 0.078 19.094 19.000 0.027 0.000 1.024 55 A HN -0.084 nan 8.150 nan 0.000 0.502 56 P HA 0.062 nan 4.420 nan 0.000 0.226 56 P C 0.542 177.850 177.300 0.013 0.000 1.783 56 P CA 0.331 63.424 63.100 -0.012 0.000 0.980 56 P CB -0.323 31.374 31.700 -0.005 0.000 1.967 57 T N -4.310 110.262 114.554 0.030 0.000 2.955 57 T HA 0.348 4.700 4.350 0.002 0.000 0.251 57 T C 1.400 176.122 174.700 0.036 0.000 1.002 57 T CA 0.732 62.867 62.100 0.059 0.000 0.970 57 T CB -0.055 68.894 68.868 0.134 0.000 1.091 57 T HN 0.257 nan 8.240 nan 0.000 0.495 58 G N 1.469 110.282 108.800 0.021 0.000 2.213 58 G HA2 -0.244 3.717 3.960 0.002 0.000 0.226 58 G HA3 -0.244 3.717 3.960 0.002 0.000 0.226 58 G C 0.757 175.674 174.900 0.029 0.000 0.992 58 G CA 0.517 45.629 45.100 0.020 0.000 0.632 58 G HN 1.530 nan 8.290 nan 0.000 0.511 59 S N -0.758 114.962 115.700 0.034 0.000 3.053 59 S HA 0.582 5.053 4.470 0.002 0.000 0.255 59 S C 1.604 176.232 174.600 0.046 0.000 0.976 59 S CA 1.036 59.271 58.200 0.058 0.000 1.159 59 S CB 0.819 64.060 63.200 0.067 0.000 1.110 59 S HN 2.471 nan 8.310 nan 0.000 0.633 60 G N 1.473 110.250 108.800 -0.038 0.000 2.562 60 G HA2 -0.216 3.746 3.960 0.002 0.000 0.250 60 G HA3 -0.216 3.746 3.960 0.002 0.000 0.250 60 G C -0.701 174.107 174.900 -0.155 0.000 1.269 60 G CA -0.021 44.917 45.100 -0.271 0.000 0.919 60 G HN 0.862 nan 8.290 nan 0.000 0.574 61 W N -0.105 120.781 121.300 -0.689 0.000 3.405 61 W HA 0.530 5.188 4.660 -0.004 0.000 0.329 61 W C -1.604 174.633 176.519 -0.470 0.000 1.142 61 W CA -1.532 55.512 57.345 -0.502 0.000 1.235 61 W CB 1.215 30.400 29.460 -0.459 0.000 1.341 61 W HN 0.580 nan 8.180 nan 0.000 0.481 62 W N 5.662 126.748 121.300 -0.355 0.000 2.332 62 W HA 0.254 4.915 4.660 0.000 0.000 0.306 62 W C 1.448 177.833 176.519 -0.223 0.000 1.149 62 W CA -0.259 57.044 57.345 -0.070 0.000 1.271 62 W CB 0.677 30.056 29.460 -0.135 0.000 1.243 62 W HN 0.375 nan 8.180 nan 0.000 0.459 63 H N 1.191 120.473 119.070 0.353 0.000 2.520 63 H HA 0.016 4.574 4.556 0.003 0.000 0.279 63 H C -0.547 174.953 175.328 0.286 0.000 0.990 63 H CA 0.914 57.136 56.048 0.291 0.000 1.288 63 H CB 0.708 30.597 29.762 0.211 0.000 1.446 63 H HN 0.363 nan 8.280 nan 0.000 0.538 64 W N 1.524 122.982 121.300 0.262 0.000 3.707 64 W HA 0.268 4.929 4.660 0.002 0.000 0.294 64 W C -1.378 175.257 176.519 0.193 0.000 1.248 64 W CA -0.998 56.477 57.345 0.216 0.000 1.217 64 W CB 0.791 30.468 29.460 0.362 0.000 1.306 64 W HN -0.118 nan 8.180 nan 0.000 0.532 65 T N 2.081 116.693 114.554 0.097 0.000 2.916 65 T HA 0.800 5.152 4.350 0.002 0.000 0.298 65 T C -1.703 172.814 174.700 -0.304 0.000 1.031 65 T CA -0.756 61.224 62.100 -0.199 0.000 0.993 65 T CB 1.504 70.233 68.868 -0.231 0.000 1.045 65 T HN 0.449 nan 8.240 nan 0.000 0.454 66 V N 3.035 122.698 119.914 -0.418 0.000 2.668 66 V HA 0.797 4.918 4.120 0.002 0.000 0.304 66 V C 0.046 176.024 176.094 -0.193 0.000 1.071 66 V CA -0.816 61.322 62.300 -0.269 0.000 0.894 66 V CB 1.344 32.962 31.823 -0.342 0.000 1.008 66 V HN 1.186 nan 8.190 nan 0.000 0.425 67 V N 0.986 120.831 119.914 -0.116 0.000 3.158 67 V HA 0.756 4.878 4.120 0.002 0.000 0.311 67 V C 0.192 176.270 176.094 -0.028 0.000 1.181 67 V CA -0.965 61.275 62.300 -0.100 0.000 1.054 67 V CB 1.978 33.712 31.823 -0.148 0.000 1.085 67 V HN 0.794 nan 8.190 nan 0.000 0.446 68 N N -0.391 118.297 118.700 -0.020 0.000 2.747 68 N HA -0.159 4.582 4.740 0.002 0.000 0.249 68 N C -0.328 175.223 175.510 0.068 0.000 1.107 68 N CA 1.151 54.207 53.050 0.010 0.000 0.707 68 N CB -1.507 36.978 38.487 -0.003 0.000 1.054 68 N HN 0.813 nan 8.380 nan 0.000 0.555 69 I N 1.176 121.821 120.570 0.125 0.000 2.471 69 I HA 0.122 4.293 4.170 0.002 0.000 0.286 69 I C -1.652 174.616 176.117 0.251 0.000 1.079 69 I CA -1.444 59.997 61.300 0.236 0.000 1.398 69 I CB 0.522 38.744 38.000 0.369 0.000 1.403 69 I HN -0.197 nan 8.210 nan 0.000 0.530 70 P HA -0.032 nan 4.420 nan 0.000 0.268 70 P C 0.199 177.643 177.300 0.239 0.000 1.208 70 P CA -0.063 63.137 63.100 0.167 0.000 0.777 70 P CB 0.715 32.503 31.700 0.147 0.000 0.875 71 A N 1.919 124.785 122.820 0.076 0.000 2.216 71 A HA -0.084 4.238 4.320 0.002 0.000 0.214 71 A C 1.512 179.272 177.584 0.293 0.000 1.160 71 A CA 1.725 53.783 52.037 0.035 0.000 0.725 71 A CB -1.344 17.584 19.000 -0.120 0.000 0.784 71 A HN 0.619 nan 8.150 nan 0.000 0.472 72 T N -2.554 112.140 114.554 0.233 0.000 3.107 72 T HA 0.329 4.680 4.350 0.002 0.000 0.249 72 T C 0.328 175.157 174.700 0.215 0.000 1.096 72 T CA 0.414 62.632 62.100 0.197 0.000 1.012 72 T CB -0.465 68.476 68.868 0.120 0.000 0.977 72 T HN 0.685 nan 8.240 nan 0.000 0.527 73 V N 1.010 121.116 119.914 0.321 0.000 2.448 73 V HA 0.744 4.865 4.120 0.002 0.000 0.295 73 V C 0.293 176.434 176.094 0.077 0.000 1.025 73 V CA -0.042 62.374 62.300 0.193 0.000 0.859 73 V CB 1.859 33.786 31.823 0.173 0.000 0.988 73 V HN 0.371 nan 8.190 nan 0.000 0.431 74 T N 2.207 116.569 114.554 -0.320 0.000 3.252 74 T HA 0.394 4.745 4.350 0.002 0.000 0.286 74 T C -0.438 173.332 174.700 -1.550 0.000 1.013 74 T CA 0.002 61.437 62.100 -1.109 0.000 0.914 74 T CB -0.525 68.004 68.868 -0.564 0.000 1.131 74 T HN 1.174 nan 8.240 nan 0.000 0.529 75 Y N 0.646 120.197 120.300 -1.249 0.000 2.558 75 Y HA 0.600 5.152 4.550 0.003 0.000 0.333 75 Y C -2.371 173.308 175.900 -0.368 0.000 1.125 75 Y CA -1.791 55.804 58.100 -0.842 0.000 1.039 75 Y CB 1.336 39.535 38.460 -0.436 0.000 1.331 75 Y HN 0.036 nan 8.280 nan 0.000 0.456 76 L N 7.581 128.451 121.223 -0.588 0.000 2.333 76 L HA 0.537 4.878 4.340 0.002 0.000 0.280 76 L C -2.478 173.984 176.870 -0.681 0.000 1.004 76 L CA -1.784 52.851 54.840 -0.342 0.000 0.820 76 L CB 2.154 44.289 42.059 0.127 0.000 1.247 76 L HN 0.552 nan 8.230 nan 0.000 0.416 77 P HA 0.113 nan 4.420 nan 0.000 0.274 77 P C -0.270 176.950 177.300 -0.133 0.000 1.246 77 P CA -0.345 62.553 63.100 -0.336 0.000 0.795 77 P CB 1.036 32.677 31.700 -0.099 0.000 1.006 78 V N -2.550 117.324 119.914 -0.067 0.000 2.788 78 V HA 0.046 4.168 4.120 0.002 0.000 0.307 78 V C 0.865 176.926 176.094 -0.056 0.000 1.069 78 V CA 0.547 62.819 62.300 -0.047 0.000 1.173 78 V CB -1.106 30.709 31.823 -0.014 0.000 0.925 78 V HN 0.777 nan 8.190 nan 0.000 0.492 79 D N 1.946 122.281 120.400 -0.108 0.000 3.076 79 D HA -0.227 4.414 4.640 0.002 0.000 0.218 79 D C 1.224 177.495 176.300 -0.047 0.000 1.156 79 D CA 1.439 55.373 54.000 -0.110 0.000 0.921 79 D CB -1.040 39.723 40.800 -0.061 0.000 1.113 79 D HN 1.268 nan 8.370 nan 0.000 0.418 80 A N -0.141 122.683 122.820 0.007 0.000 2.121 80 A HA 0.267 4.589 4.320 0.002 0.000 0.218 80 A C 2.197 179.926 177.584 0.241 0.000 1.154 80 A CA 1.574 53.698 52.037 0.145 0.000 0.679 80 A CB -0.290 18.851 19.000 0.236 0.000 0.795 80 A HN 0.502 nan 8.150 nan 0.000 0.458 81 G N 0.183 108.998 108.800 0.024 0.000 3.233 81 G HA2 0.192 4.154 3.960 0.002 0.000 0.227 81 G HA3 0.192 4.154 3.960 0.002 0.000 0.227 81 G C 0.629 175.570 174.900 0.068 0.000 1.175 81 G CA -0.246 44.839 45.100 -0.024 0.000 0.781 81 G HN 0.752 nan 8.290 nan 0.000 0.542 82 R N 0.280 120.822 120.500 0.070 0.000 2.570 82 R HA 0.165 4.506 4.340 0.002 0.000 0.277 82 R C 1.382 177.763 176.300 0.135 0.000 1.039 82 R CA -0.283 55.865 56.100 0.080 0.000 1.065 82 R CB 0.561 30.883 30.300 0.035 0.000 0.964 82 R HN 0.303 nan 8.270 nan 0.000 0.428 83 R N 1.255 121.835 120.500 0.134 0.000 2.285 83 R HA -0.116 4.226 4.340 0.002 0.000 0.213 83 R C 0.173 176.536 176.300 0.105 0.000 1.068 83 R CA 1.470 57.667 56.100 0.163 0.000 1.004 83 R CB -0.194 30.175 30.300 0.114 0.000 0.873 83 R HN 0.807 nan 8.270 nan 0.000 0.467 84 D N 0.165 120.603 120.400 0.065 0.000 2.349 84 D HA 0.033 4.674 4.640 0.002 0.000 0.224 84 D C 1.188 177.530 176.300 0.070 0.000 1.029 84 D CA 0.686 54.717 54.000 0.052 0.000 0.879 84 D CB -0.020 40.795 40.800 0.025 0.000 0.906 84 D HN 0.382 nan 8.370 nan 0.000 0.528 85 G N 0.280 109.139 108.800 0.098 0.000 2.166 85 G HA2 -0.366 3.596 3.960 0.002 0.000 0.260 85 G HA3 -0.366 3.596 3.960 0.002 0.000 0.260 85 G C 1.084 176.038 174.900 0.089 0.000 0.986 85 G CA 1.172 46.337 45.100 0.109 0.000 0.683 85 G HN 0.615 nan 8.290 nan 0.000 0.527 86 T N -2.773 111.823 114.554 0.070 0.000 3.085 86 T HA 0.234 4.585 4.350 0.002 0.000 0.263 86 T C 1.553 176.290 174.700 0.062 0.000 1.127 86 T CA 1.401 63.535 62.100 0.057 0.000 1.103 86 T CB 0.085 68.977 68.868 0.040 0.000 0.921 86 T HN 0.435 nan 8.240 nan 0.000 0.510 87 K N 0.385 120.832 120.400 0.078 0.000 2.478 87 K HA 0.397 4.718 4.320 0.002 0.000 0.205 87 K C -0.195 176.470 176.600 0.107 0.000 1.033 87 K CA -0.260 56.074 56.287 0.078 0.000 1.091 87 K CB 0.437 32.974 32.500 0.061 0.000 0.844 87 K HN 0.345 nan 8.250 nan 0.000 0.507 88 L N 3.154 124.452 121.223 0.125 0.000 2.417 88 L HA 0.212 4.553 4.340 0.002 0.000 0.268 88 L C -1.844 175.099 176.870 0.121 0.000 1.158 88 L CA -1.934 52.994 54.840 0.147 0.000 0.819 88 L CB 0.110 42.257 42.059 0.147 0.000 1.112 88 L HN -0.033 nan 8.230 nan 0.000 0.458 89 P HA 0.023 nan 4.420 nan 0.000 0.269 89 P C -0.423 176.941 177.300 0.108 0.000 1.209 89 P CA -0.406 62.767 63.100 0.122 0.000 0.776 89 P CB 0.329 32.119 31.700 0.151 0.000 0.876 90 T N -0.966 113.643 114.554 0.092 0.000 2.867 90 T HA 0.345 4.696 4.350 0.002 0.000 0.297 90 T C 1.232 175.978 174.700 0.078 0.000 0.989 90 T CA 0.617 62.763 62.100 0.076 0.000 1.159 90 T CB -0.373 68.534 68.868 0.064 0.000 0.928 90 T HN 0.868 nan 8.240 nan 0.000 0.538 91 G N 2.270 111.110 108.800 0.067 0.000 2.254 91 G HA2 0.008 3.970 3.960 0.002 0.000 0.225 91 G HA3 0.008 3.970 3.960 0.002 0.000 0.225 91 G C 0.362 175.298 174.900 0.060 0.000 1.003 91 G CA -0.125 45.010 45.100 0.058 0.000 0.622 91 G HN 1.555 nan 8.290 nan 0.000 0.507 92 A N -0.186 122.682 122.820 0.079 0.000 2.322 92 A HA 0.788 5.110 4.320 0.002 0.000 0.269 92 A C 0.112 177.736 177.584 0.066 0.000 1.094 92 A CA 0.500 52.583 52.037 0.076 0.000 0.807 92 A CB 1.286 20.350 19.000 0.107 0.000 1.047 92 A HN 1.299 nan 8.150 nan 0.000 0.487 93 V N 1.595 121.535 119.914 0.045 0.000 2.841 93 V HA 0.345 4.467 4.120 0.002 0.000 0.310 93 V C -0.492 175.625 176.094 0.039 0.000 1.090 93 V CA -0.711 61.614 62.300 0.042 0.000 0.930 93 V CB 1.806 33.637 31.823 0.013 0.000 1.014 93 V HN 0.991 nan 8.190 nan 0.000 0.425 94 Q N 1.597 121.444 119.800 0.079 0.000 2.256 94 Q HA 0.626 4.967 4.340 0.002 0.000 0.257 94 Q C 0.312 176.340 176.000 0.047 0.000 0.936 94 Q CA -0.384 55.480 55.803 0.103 0.000 0.903 94 Q CB 2.356 31.236 28.738 0.237 0.000 1.263 94 Q HN 0.957 nan 8.270 nan 0.000 0.440 95 G N 1.246 110.043 108.800 -0.006 0.000 2.535 95 G HA2 0.349 4.311 3.960 0.002 0.000 0.303 95 G HA3 0.349 4.311 3.960 0.002 0.000 0.303 95 G C -0.743 174.142 174.900 -0.024 0.000 1.237 95 G CA -0.632 44.432 45.100 -0.060 0.000 0.986 95 G HN 0.520 nan 8.290 nan 0.000 0.494 96 R N 0.187 120.642 120.500 -0.076 0.000 2.298 96 R HA 0.170 4.512 4.340 0.002 0.000 0.310 96 R C 0.302 176.529 176.300 -0.121 0.000 1.068 96 R CA -0.457 55.603 56.100 -0.066 0.000 0.957 96 R CB 0.228 30.488 30.300 -0.068 0.000 1.003 96 R HN 0.734 nan 8.270 nan 0.000 0.454 97 N N 1.973 120.597 118.700 -0.126 0.000 2.413 97 N HA 0.017 4.759 4.740 0.002 0.000 0.266 97 N C -0.131 175.207 175.510 -0.286 0.000 1.238 97 N CA -0.436 52.519 53.050 -0.159 0.000 0.972 97 N CB 0.559 38.974 38.487 -0.120 0.000 1.210 97 N HN 0.396 nan 8.380 nan 0.000 0.547 98 D N -1.016 119.032 120.400 -0.587 0.000 2.348 98 D HA -0.016 4.626 4.640 0.002 0.000 0.216 98 D C 0.840 176.734 176.300 -0.677 0.000 0.970 98 D CA 0.738 54.140 54.000 -0.997 0.000 0.889 98 D CB -0.285 39.216 40.800 -2.165 0.000 0.912 98 D HN 0.503 nan 8.370 nan 0.000 0.524 99 F N -0.029 119.843 119.950 -0.130 0.000 2.604 99 F HA 0.142 4.667 4.527 -0.004 0.000 0.298 99 F C 2.039 177.918 175.800 0.131 0.000 1.131 99 F CA 0.612 58.696 58.000 0.140 0.000 1.457 99 F CB 0.154 39.182 39.000 0.047 0.000 1.095 99 F HN 0.036 nan 8.300 nan 0.000 0.574 100 G N -0.413 108.469 108.800 0.136 0.000 2.163 100 G HA2 -0.255 3.706 3.960 0.002 0.000 0.213 100 G HA3 -0.255 3.706 3.960 0.002 0.000 0.213 100 G C -0.206 174.840 174.900 0.244 0.000 0.991 100 G CA -0.087 45.114 45.100 0.169 0.000 0.653 100 G HN 0.497 nan 8.290 nan 0.000 0.518 101 Y N -2.077 118.316 120.300 0.154 0.000 2.581 101 Y HA 0.813 5.363 4.550 -0.001 0.000 0.345 101 Y C -0.065 175.918 175.900 0.137 0.000 1.036 101 Y CA -1.597 56.581 58.100 0.130 0.000 1.042 101 Y CB 1.154 39.693 38.460 0.131 0.000 1.289 101 Y HN 0.789 nan 8.280 nan 0.000 0.471 102 A N 2.077 125.082 122.820 0.308 0.000 2.527 102 A HA 0.753 5.074 4.320 0.002 0.000 0.313 102 A C 0.381 178.176 177.584 0.353 0.000 1.410 102 A CA 0.525 52.697 52.037 0.226 0.000 1.060 102 A CB -1.208 17.897 19.000 0.175 0.000 1.137 102 A HN 1.871 nan 8.150 nan 0.000 0.542 103 G N 0.534 109.526 108.800 0.321 0.000 2.341 103 G HA2 0.365 4.327 3.960 0.002 0.000 0.293 103 G HA3 0.365 4.327 3.960 0.002 0.000 0.293 103 G C -0.987 174.080 174.900 0.278 0.000 1.298 103 G CA -0.876 44.481 45.100 0.428 0.000 0.868 103 G HN 0.916 nan 8.290 nan 0.000 0.540 104 F N 1.579 121.412 119.950 -0.195 0.000 2.456 104 F HA 0.575 5.106 4.527 0.006 0.000 0.358 104 F C 0.735 176.576 175.800 0.068 0.000 1.095 104 F CA 0.635 58.391 58.000 -0.407 0.000 1.216 104 F CB 1.124 39.521 39.000 -1.006 0.000 1.125 104 F HN 0.652 nan 8.300 nan 0.000 0.549 105 G N 4.813 113.299 108.800 -0.524 0.000 2.502 105 G HA2 0.494 4.455 3.960 0.002 0.000 0.311 105 G HA3 0.494 4.455 3.960 0.002 0.000 0.311 105 G C -0.060 174.528 174.900 -0.519 0.000 1.270 105 G CA -0.319 44.599 45.100 -0.303 0.000 0.948 105 G HN 1.085 nan 8.290 nan 0.000 0.487 106 G N 0.790 109.394 108.800 -0.327 0.000 2.570 106 G HA2 0.587 4.548 3.960 0.002 0.000 0.276 106 G HA3 0.587 4.548 3.960 0.002 0.000 0.276 106 G C 0.744 175.662 174.900 0.029 0.000 1.346 106 G CA 0.178 45.192 45.100 -0.144 0.000 1.034 106 G HN 1.169 nan 8.290 nan 0.000 0.512 107 A N -2.012 120.659 122.820 -0.247 0.000 2.483 107 A HA 0.400 4.721 4.320 0.002 0.000 0.238 107 A C 0.399 177.999 177.584 0.026 0.000 1.070 107 A CA 0.525 52.369 52.037 -0.322 0.000 0.770 107 A CB 0.146 18.665 19.000 -0.802 0.000 1.008 107 A HN 1.407 nan 8.150 nan 0.000 0.497 108 c N 4.465 123.180 118.600 0.191 0.000 2.996 108 c HA 0.370 4.941 4.570 0.002 0.000 0.221 108 c C -2.499 171.653 174.090 0.103 0.000 1.122 108 c CA -1.151 55.301 56.329 0.205 0.000 1.040 108 c CB -0.547 42.149 42.510 0.309 0.000 1.804 108 c HN 0.861 nan 8.230 nan 0.000 0.659 109 P HA 0.368 nan 4.420 nan 0.000 0.274 109 P C -2.752 174.467 177.300 -0.134 0.000 1.237 109 P CA -0.940 61.988 63.100 -0.287 0.000 0.793 109 P CB 0.072 31.388 31.700 -0.640 0.000 0.977 110 P HA 0.135 nan 4.420 nan 0.000 0.268 110 P C -0.133 177.148 177.300 -0.032 0.000 1.204 110 P CA 0.205 63.283 63.100 -0.038 0.000 0.768 110 P CB 0.240 31.942 31.700 0.004 0.000 0.842 111 K N 1.923 122.315 120.400 -0.014 0.000 2.485 111 K HA 0.219 4.541 4.320 0.002 0.000 0.277 111 K C 1.393 177.984 176.600 -0.016 0.000 0.990 111 K CA 1.135 57.413 56.287 -0.014 0.000 0.994 111 K CB -0.370 32.130 32.500 -0.001 0.000 0.906 111 K HN 0.808 nan 8.250 nan 0.000 0.488 112 G N 2.042 110.827 108.800 -0.025 0.000 2.162 112 G HA2 -0.251 3.710 3.960 0.002 0.000 0.260 112 G HA3 -0.251 3.710 3.960 0.002 0.000 0.260 112 G C -0.215 174.681 174.900 -0.006 0.000 0.976 112 G CA 0.263 45.352 45.100 -0.018 0.000 0.655 112 G HN 0.651 nan 8.290 nan 0.000 0.533 113 D N 0.641 121.042 120.400 0.001 0.000 2.329 113 D HA 0.471 5.112 4.640 0.002 0.000 0.246 113 D C 1.125 177.450 176.300 0.041 0.000 1.111 113 D CA -0.071 53.959 54.000 0.050 0.000 0.941 113 D CB 0.593 41.474 40.800 0.136 0.000 1.169 113 D HN 0.629 nan 8.370 nan 0.000 0.441 114 K N 0.702 121.138 120.400 0.059 0.000 2.276 114 K HA 0.265 4.586 4.320 0.002 0.000 0.259 114 K C -2.483 174.168 176.600 0.085 0.000 1.001 114 K CA -1.208 55.104 56.287 0.042 0.000 0.927 114 K CB -0.172 32.352 32.500 0.040 0.000 0.969 114 K HN 0.054 nan 8.250 nan 0.000 0.490 115 P HA -0.067 nan 4.420 nan 0.000 0.262 115 P C -0.818 176.483 177.300 0.001 0.000 1.182 115 P CA 0.477 63.571 63.100 -0.010 0.000 0.761 115 P CB 0.222 31.866 31.700 -0.092 0.000 0.795 116 H N 1.529 120.516 119.070 -0.139 0.000 2.505 116 H HA 0.207 4.763 4.556 0.000 0.000 0.351 116 H C 0.087 175.135 175.328 -0.467 0.000 1.151 116 H CA -0.523 55.367 56.048 -0.264 0.000 1.339 116 H CB 0.723 30.323 29.762 -0.270 0.000 1.483 116 H HN 0.547 nan 8.280 nan 0.000 0.558 117 H N 1.540 120.487 119.070 -0.204 0.000 2.552 117 H HA 0.111 4.668 4.556 0.002 0.000 0.311 117 H C -0.897 174.231 175.328 -0.333 0.000 1.071 117 H CA -0.223 55.749 56.048 -0.127 0.000 1.307 117 H CB 0.179 29.898 29.762 -0.072 0.000 1.416 117 H HN 0.451 nan 8.280 nan 0.000 0.464 118 Y N 2.091 122.534 120.300 0.237 0.000 2.504 118 Y HA 0.161 4.711 4.550 -0.000 0.000 0.339 118 Y C 0.177 176.273 175.900 0.327 0.000 0.974 118 Y CA -0.707 57.529 58.100 0.227 0.000 1.232 118 Y CB 0.675 39.298 38.460 0.272 0.000 1.108 118 Y HN 0.528 nan 8.280 nan 0.000 0.509 119 Q N 3.791 123.767 119.800 0.294 0.000 2.344 119 Q HA 0.242 4.584 4.340 0.002 0.000 0.253 119 Q C -1.216 174.968 176.000 0.305 0.000 1.050 119 Q CA -0.303 55.678 55.803 0.297 0.000 0.912 119 Q CB 0.474 29.340 28.738 0.214 0.000 1.258 119 Q HN 0.503 nan 8.270 nan 0.000 0.443 120 F N 2.550 122.630 119.950 0.216 0.000 2.411 120 F HA 0.325 4.853 4.527 0.003 0.000 0.355 120 F C 0.444 176.310 175.800 0.109 0.000 1.117 120 F CA -0.365 57.767 58.000 0.220 0.000 1.139 120 F CB 0.929 40.048 39.000 0.199 0.000 1.120 120 F HN 0.250 nan 8.300 nan 0.000 0.493 121 K N 2.674 123.200 120.400 0.209 0.000 2.427 121 K HA 0.709 5.031 4.320 0.002 0.000 0.252 121 K C -1.730 174.853 176.600 -0.027 0.000 0.931 121 K CA -0.667 55.625 56.287 0.009 0.000 0.793 121 K CB 1.829 34.271 32.500 -0.096 0.000 1.211 121 K HN 0.396 nan 8.250 nan 0.000 0.426 122 V N 4.018 123.818 119.914 -0.189 0.000 2.398 122 V HA 0.427 4.548 4.120 0.002 0.000 0.286 122 V C -1.047 175.018 176.094 -0.048 0.000 1.026 122 V CA -0.685 61.477 62.300 -0.230 0.000 0.868 122 V CB 0.697 32.145 31.823 -0.625 0.000 0.982 122 V HN 0.681 nan 8.190 nan 0.000 0.443 123 W N 2.621 123.940 121.300 0.033 0.000 2.520 123 W HA 0.751 5.412 4.660 0.001 0.000 0.323 123 W C 0.111 176.754 176.519 0.207 0.000 1.062 123 W CA -0.661 56.767 57.345 0.138 0.000 1.215 123 W CB 1.609 31.087 29.460 0.030 0.000 1.340 123 W HN 0.620 nan 8.180 nan 0.000 0.516 124 A N 4.628 127.622 122.820 0.290 0.000 2.258 124 A HA 0.819 5.141 4.320 0.002 0.000 0.316 124 A C -1.030 176.539 177.584 -0.024 0.000 1.279 124 A CA -0.574 51.454 52.037 -0.014 0.000 0.876 124 A CB 0.221 18.917 19.000 -0.505 0.000 1.170 124 A HN 0.705 nan 8.150 nan 0.000 0.520 125 L N 2.570 123.740 121.223 -0.088 0.000 2.330 125 L HA 0.484 4.825 4.340 0.002 0.000 0.271 125 L C 1.392 178.195 176.870 -0.112 0.000 1.013 125 L CA -0.767 54.035 54.840 -0.063 0.000 0.816 125 L CB 2.158 44.178 42.059 -0.064 0.000 1.287 125 L HN 0.932 nan 8.230 nan 0.000 0.435 126 K N -0.379 119.977 120.400 -0.073 0.000 2.458 126 K HA 0.101 4.423 4.320 0.002 0.000 0.194 126 K C 0.103 176.663 176.600 -0.067 0.000 1.024 126 K CA 0.189 56.434 56.287 -0.070 0.000 1.108 126 K CB 0.436 32.908 32.500 -0.047 0.000 0.846 126 K HN 0.521 nan 8.250 nan 0.000 0.518 127 T N 0.260 114.770 114.554 -0.074 0.000 2.912 127 T HA 0.062 4.413 4.350 0.002 0.000 0.299 127 T C 0.361 175.016 174.700 -0.075 0.000 1.052 127 T CA -0.754 61.307 62.100 -0.065 0.000 0.996 127 T CB 2.012 70.848 68.868 -0.054 0.000 1.070 127 T HN 0.333 nan 8.240 nan 0.000 0.465 128 E N 3.019 123.182 120.200 -0.062 0.000 2.153 128 E HA -0.008 4.343 4.350 0.002 0.000 0.194 128 E C 0.347 176.918 176.600 -0.049 0.000 0.988 128 E CA 0.929 57.294 56.400 -0.057 0.000 0.811 128 E CB 0.215 29.891 29.700 -0.040 0.000 0.746 128 E HN 0.467 nan 8.360 nan 0.000 0.466 129 K N 0.564 120.935 120.400 -0.047 0.000 2.543 129 K HA 0.343 4.665 4.320 0.002 0.000 0.255 129 K C -1.246 175.321 176.600 -0.054 0.000 0.934 129 K CA -0.717 55.544 56.287 -0.044 0.000 0.810 129 K CB 1.428 33.909 32.500 -0.031 0.000 1.315 129 K HN 0.196 nan 8.250 nan 0.000 0.433 130 I N 0.098 120.629 120.570 -0.065 0.000 2.646 130 I HA 0.595 4.766 4.170 0.002 0.000 0.299 130 I C -2.389 173.685 176.117 -0.072 0.000 1.036 130 I CA -2.832 58.423 61.300 -0.075 0.000 1.074 130 I CB 2.041 39.979 38.000 -0.102 0.000 1.258 130 I HN 0.401 nan 8.210 nan 0.000 0.430 131 P HA 0.107 nan 4.420 nan 0.000 0.249 131 P C -0.421 176.832 177.300 -0.079 0.000 1.737 131 P CA 0.103 63.163 63.100 -0.067 0.000 1.128 131 P CB 0.182 31.844 31.700 -0.064 0.000 1.942 132 V N 2.095 121.963 119.914 -0.077 0.000 2.769 132 V HA 0.796 4.918 4.120 0.002 0.000 0.312 132 V C -0.888 175.171 176.094 -0.058 0.000 1.061 132 V CA -0.756 61.492 62.300 -0.086 0.000 0.931 132 V CB 2.626 34.379 31.823 -0.118 0.000 1.010 132 V HN 0.329 nan 8.190 nan 0.000 0.433 133 D N 2.576 122.942 120.400 -0.055 0.000 2.837 133 D HA 0.355 4.997 4.640 0.002 0.000 0.294 133 D C 0.892 177.179 176.300 -0.023 0.000 1.158 133 D CA 0.248 54.231 54.000 -0.028 0.000 1.073 133 D CB 0.948 41.736 40.800 -0.020 0.000 1.419 133 D HN 0.693 nan 8.370 nan 0.000 0.584 134 S N -1.184 114.518 115.700 0.003 0.000 2.547 134 S HA -0.097 4.374 4.470 0.002 0.000 0.235 134 S C 0.755 175.356 174.600 0.001 0.000 0.980 134 S CA 0.506 58.719 58.200 0.020 0.000 0.941 134 S CB -0.618 62.611 63.200 0.048 0.000 0.763 134 S HN 0.416 nan 8.310 nan 0.000 0.532 135 N N 1.375 120.063 118.700 -0.020 0.000 2.353 135 N HA 0.182 4.923 4.740 0.002 0.000 0.185 135 N C -0.522 174.947 175.510 -0.068 0.000 1.098 135 N CA 0.134 53.163 53.050 -0.035 0.000 0.872 135 N CB 0.269 38.736 38.487 -0.032 0.000 0.970 135 N HN 0.317 nan 8.380 nan 0.000 0.467 136 S N 1.031 116.678 115.700 -0.089 0.000 2.465 136 S HA 0.125 4.597 4.470 0.002 0.000 0.280 136 S C 0.738 175.231 174.600 -0.179 0.000 1.232 136 S CA -0.617 57.502 58.200 -0.135 0.000 1.066 136 S CB 0.631 63.741 63.200 -0.150 0.000 0.929 136 S HN 0.319 nan 8.310 nan 0.000 0.494 137 S N 3.258 118.843 115.700 -0.191 0.000 2.580 137 S HA 0.233 4.704 4.470 0.002 0.000 0.266 137 S C 1.648 175.992 174.600 -0.426 0.000 1.354 137 S CA -0.277 57.775 58.200 -0.246 0.000 1.008 137 S CB 0.336 63.422 63.200 -0.190 0.000 0.898 137 S HN 0.732 nan 8.310 nan 0.000 0.555 138 G N 0.772 109.193 108.800 -0.632 0.000 2.440 138 G HA2 -0.039 3.923 3.960 0.002 0.000 0.218 138 G HA3 -0.039 3.923 3.960 0.002 0.000 0.218 138 G C 1.586 175.710 174.900 -1.294 0.000 1.154 138 G CA 0.815 45.022 45.100 -1.489 0.000 0.767 138 G HN 1.147 nan 8.290 nan 0.000 0.552 139 A N 0.334 122.827 122.820 -0.545 0.000 1.933 139 A HA 0.067 4.389 4.320 0.002 0.000 0.218 139 A C 2.349 179.825 177.584 -0.180 0.000 1.175 139 A CA 1.691 53.629 52.037 -0.164 0.000 0.628 139 A CB -0.406 18.608 19.000 0.024 0.000 0.814 139 A HN 0.466 nan 8.150 nan 0.000 0.444 140 L N -0.085 121.002 121.223 -0.226 0.000 2.046 140 L HA -0.094 4.247 4.340 0.002 0.000 0.208 140 L C 2.352 179.095 176.870 -0.212 0.000 1.077 140 L CA 1.861 56.589 54.840 -0.188 0.000 0.747 140 L CB -0.556 41.385 42.059 -0.197 0.000 0.896 140 L HN 0.141 nan 8.230 nan 0.000 0.432 141 V N 0.184 119.892 119.914 -0.343 0.000 2.295 141 V HA -0.223 3.898 4.120 0.002 0.000 0.246 141 V C 2.609 178.456 176.094 -0.412 0.000 1.049 141 V CA 1.867 63.934 62.300 -0.388 0.000 1.024 141 V CB -1.605 29.922 31.823 -0.494 0.000 0.648 141 V HN 0.636 nan 8.190 nan 0.000 0.447 142 G N -2.008 106.523 108.800 -0.449 0.000 2.432 142 G HA2 -0.228 3.733 3.960 0.002 0.000 0.219 142 G HA3 -0.228 3.733 3.960 0.002 0.000 0.219 142 G C 0.777 175.580 174.900 -0.162 0.000 1.135 142 G CA 0.472 45.388 45.100 -0.307 0.000 0.767 142 G HN 0.526 nan 8.290 nan 0.000 0.550 146 N N 1.511 120.083 118.700 -0.214 0.000 2.166 146 N HA -0.104 4.637 4.740 0.002 0.000 0.186 146 N C 1.623 177.113 175.510 -0.034 0.000 1.019 146 N CA 1.722 54.784 53.050 0.019 0.000 0.856 146 N CB 0.061 38.535 38.487 -0.020 0.000 0.993 146 N HN 0.420 nan 8.380 nan 0.000 0.426 147 A N 0.714 123.471 122.820 -0.104 0.000 2.067 147 A HA -0.022 4.299 4.320 0.002 0.000 0.219 147 A C 1.502 179.068 177.584 -0.031 0.000 1.158 147 A CA 1.002 52.996 52.037 -0.073 0.000 0.661 147 A CB -0.016 18.958 19.000 -0.043 0.000 0.801 147 A HN 0.272 nan 8.150 nan 0.000 0.452 148 N N -0.940 117.743 118.700 -0.027 0.000 2.197 148 N HA 0.063 4.804 4.740 0.002 0.000 0.228 148 N C -0.068 175.457 175.510 0.025 0.000 1.212 148 N CA -0.093 52.947 53.050 -0.016 0.000 0.883 148 N CB 0.531 38.990 38.487 -0.046 0.000 1.107 148 N HN 0.478 nan 8.380 nan 0.000 0.519 149 K N 1.351 121.807 120.400 0.094 0.000 2.448 149 K HA 0.122 4.443 4.320 0.002 0.000 0.278 149 K C 0.797 177.441 176.600 0.072 0.000 1.009 149 K CA 0.145 56.539 56.287 0.178 0.000 0.995 149 K CB 0.715 33.380 32.500 0.275 0.000 0.917 149 K HN -0.036 nan 8.250 nan 0.000 0.481 150 I N 2.241 122.833 120.570 0.036 0.000 2.899 150 I HA 0.169 4.340 4.170 0.002 0.000 0.257 150 I C 0.438 176.540 176.117 -0.025 0.000 1.115 150 I CA 0.176 61.461 61.300 -0.024 0.000 1.451 150 I CB 0.595 38.545 38.000 -0.085 0.000 1.251 150 I HN 0.697 nan 8.210 nan 0.000 0.456 151 A N 0.017 122.817 122.820 -0.033 0.000 2.599 151 A HA 0.703 5.025 4.320 0.002 0.000 0.290 151 A C -0.822 176.822 177.584 0.100 0.000 1.101 151 A CA -0.308 51.737 52.037 0.014 0.000 0.674 151 A CB 1.179 20.183 19.000 0.006 0.000 1.277 151 A HN 0.129 nan 8.150 nan 0.000 0.419 152 T N -1.494 113.127 114.554 0.112 0.000 2.900 152 T HA 0.859 5.211 4.350 0.002 0.000 0.295 152 T C -0.419 174.282 174.700 0.001 0.000 1.044 152 T CA -0.049 62.031 62.100 -0.034 0.000 0.995 152 T CB 1.712 70.255 68.868 -0.542 0.000 1.072 152 T HN 2.147 nan 8.240 nan 0.000 0.473 153 A N 2.140 124.816 122.820 -0.241 0.000 2.365 153 A HA 0.836 5.158 4.320 0.002 0.000 0.318 153 A C -0.459 176.975 177.584 -0.251 0.000 1.091 153 A CA -0.964 50.849 52.037 -0.373 0.000 0.763 153 A CB 1.126 19.640 19.000 -0.811 0.000 1.248 153 A HN 0.979 nan 8.150 nan 0.000 0.442 154 E N 1.422 121.536 120.200 -0.142 0.000 2.369 154 E HA 0.763 5.115 4.350 0.002 0.000 0.270 154 E C -1.485 175.117 176.600 0.004 0.000 0.909 154 E CA -0.769 55.602 56.400 -0.048 0.000 0.775 154 E CB 2.106 31.789 29.700 -0.029 0.000 1.270 154 E HN 0.468 nan 8.360 nan 0.000 0.445 155 I N 0.966 121.584 120.570 0.080 0.000 2.533 155 I HA 0.294 4.466 4.170 0.002 0.000 0.290 155 I C -0.881 175.334 176.117 0.165 0.000 1.056 155 I CA -0.736 60.606 61.300 0.070 0.000 1.057 155 I CB 2.461 40.460 38.000 -0.001 0.000 1.240 155 I HN 0.504 nan 8.210 nan 0.000 0.423 156 T N 5.836 120.477 114.554 0.145 0.000 3.241 156 T HA 0.304 4.656 4.350 0.002 0.000 0.387 156 T C -2.467 172.358 174.700 0.210 0.000 1.451 156 T CA -1.203 61.035 62.100 0.231 0.000 1.363 156 T CB 0.592 69.583 68.868 0.205 0.000 1.074 156 T HN 0.339 nan 8.240 nan 0.000 0.598 157 P HA 0.351 nan 4.420 nan 0.000 0.273 157 P C -0.213 177.260 177.300 0.287 0.000 1.250 157 P CA -0.330 62.874 63.100 0.174 0.000 0.793 157 P CB 0.950 32.694 31.700 0.074 0.000 1.011 158 V N -2.434 117.623 119.914 0.238 0.000 3.126 158 V HA 0.755 4.877 4.120 0.002 0.000 0.314 158 V C -1.433 174.878 176.094 0.362 0.000 1.138 158 V CA -0.974 61.475 62.300 0.248 0.000 1.034 158 V CB 1.956 33.783 31.823 0.007 0.000 1.075 158 V HN 0.643 nan 8.190 nan 0.000 0.442 159 Y N 0.818 121.257 120.300 0.232 0.000 2.424 159 Y HA 0.623 5.172 4.550 -0.001 0.000 0.323 159 Y C -0.866 175.092 175.900 0.098 0.000 1.174 159 Y CA -0.219 57.962 58.100 0.135 0.000 1.060 159 Y CB 1.708 40.192 38.460 0.040 0.000 1.314 159 Y HN 1.075 nan 8.280 nan 0.000 0.439 160 E N 5.766 125.466 120.200 -0.833 0.000 2.343 160 E HA 0.609 4.961 4.350 0.002 0.000 0.270 160 E C -1.737 174.360 176.600 -0.839 0.000 0.895 160 E CA -1.067 54.967 56.400 -0.610 0.000 0.767 160 E CB 2.771 32.305 29.700 -0.276 0.000 1.248 160 E HN 0.610 nan 8.360 nan 0.000 0.440 161 I N 2.146 122.461 120.570 -0.425 0.000 2.304 161 I HA 0.297 4.469 4.170 0.002 0.000 0.291 161 I C 0.957 176.987 176.117 -0.145 0.000 1.018 161 I CA -0.256 60.905 61.300 -0.232 0.000 1.260 161 I CB 0.972 38.939 38.000 -0.055 0.000 1.390 161 I HN 0.805 nan 8.210 nan 0.000 0.475 162 K N 0.000 120.330 120.400 -0.116 0.000 2.780 162 K HA 0.000 4.321 4.320 0.002 0.000 0.191 162 K CA 0.000 56.244 56.287 -0.072 0.000 0.838 162 K CB 0.000 32.473 32.500 -0.045 0.000 1.064 162 K HN 0.000 nan 8.250 nan 0.000 0.543