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 1qx5_1_B DATA FIRST_RESID 2 DATA SEQUENCE DQLTEEQIAE FKEAFSLFDK DGDGTITTKE LGTVMRSLGQ NPTEAELQDM DATA SEQUENCE INEVDADGNG TIDFPEFLTM MARKMKDTDS EEEIREAFRV FDKDGNGYIS DATA SEQUENCE AAELRHVMTN LGEKLTDEEV DEMIREADID GDGQVNYEEF VQMMT VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.293 176.300 -0.012 0.000 2.045 2 D CA 0.000 53.994 54.000 -0.010 0.000 0.868 2 D CB 0.000 40.796 40.800 -0.007 0.000 0.688 3 Q N 1.134 120.925 119.800 -0.015 0.000 2.369 3 Q HA 0.159 4.500 4.340 0.002 0.000 0.295 3 Q C 0.027 176.011 176.000 -0.028 0.000 1.075 3 Q CA 0.128 55.920 55.803 -0.019 0.000 0.941 3 Q CB 0.622 29.349 28.738 -0.018 0.000 1.260 3 Q HN 0.462 nan 8.270 nan 0.000 0.417 4 L N 1.932 123.134 121.223 -0.034 0.000 2.516 4 L HA 0.003 4.344 4.340 0.002 0.000 0.288 4 L C 1.035 177.857 176.870 -0.081 0.000 1.246 4 L CA 0.345 55.145 54.840 -0.067 0.000 0.844 4 L CB -0.206 41.802 42.059 -0.084 0.000 1.106 4 L HN 0.699 nan 8.230 nan 0.000 0.509 5 T N -0.297 114.189 114.554 -0.113 0.000 2.754 5 T HA -0.023 4.328 4.350 0.002 0.000 0.286 5 T C 1.018 175.654 174.700 -0.106 0.000 0.997 5 T CA -0.372 61.671 62.100 -0.096 0.000 0.982 5 T CB 0.987 69.799 68.868 -0.094 0.000 1.027 5 T HN 0.786 nan 8.240 nan 0.000 0.529 6 E N 0.373 120.529 120.200 -0.073 0.000 2.274 6 E HA -0.101 4.250 4.350 0.002 0.000 0.194 6 E C 1.537 178.091 176.600 -0.076 0.000 0.996 6 E CA 0.869 57.234 56.400 -0.058 0.000 0.840 6 E CB 0.113 29.791 29.700 -0.036 0.000 0.772 6 E HN 0.632 nan 8.360 nan 0.000 0.491 7 E N 0.754 120.897 120.200 -0.095 0.000 2.047 7 E HA -0.149 4.202 4.350 0.002 0.000 0.191 7 E C 2.060 178.555 176.600 -0.176 0.000 0.987 7 E CA 1.241 57.582 56.400 -0.099 0.000 0.799 7 E CB 0.027 29.678 29.700 -0.082 0.000 0.752 7 E HN 0.265 nan 8.360 nan 0.000 0.449 8 Q N -0.108 119.507 119.800 -0.309 0.000 1.967 8 Q HA -0.137 4.204 4.340 0.002 0.000 0.202 8 Q C 2.321 177.915 176.000 -0.676 0.000 0.985 8 Q CA 1.784 57.169 55.803 -0.698 0.000 0.839 8 Q CB -0.293 27.933 28.738 -0.854 0.000 0.906 8 Q HN 0.294 nan 8.270 nan 0.000 0.423 9 I N 0.834 121.186 120.570 -0.365 0.000 2.185 9 I HA -0.374 3.797 4.170 0.002 0.000 0.246 9 I C 2.381 178.563 176.117 0.109 0.000 1.088 9 I CA 1.200 62.483 61.300 -0.028 0.000 1.347 9 I CB -0.464 37.563 38.000 0.045 0.000 1.041 9 I HN 0.245 nan 8.210 nan 0.000 0.415 10 A N 0.340 123.168 122.820 0.013 0.000 1.877 10 A HA -0.236 4.085 4.320 0.002 0.000 0.216 10 A C 2.217 179.872 177.584 0.120 0.000 1.186 10 A CA 1.920 53.989 52.037 0.054 0.000 0.620 10 A CB -0.595 18.410 19.000 0.009 0.000 0.822 10 A HN 0.454 nan 8.150 nan 0.000 0.443 11 E N -0.880 119.376 120.200 0.092 0.000 2.047 11 E HA -0.126 4.225 4.350 0.002 0.000 0.191 11 E C 1.769 178.640 176.600 0.452 0.000 0.987 11 E CA 1.236 57.759 56.400 0.204 0.000 0.799 11 E CB -0.303 29.487 29.700 0.150 0.000 0.752 11 E HN 0.584 nan 8.360 nan 0.000 0.449 12 F N 1.582 121.687 119.950 0.258 0.000 2.126 12 F HA -0.185 4.343 4.527 0.001 0.000 0.299 12 F C 2.248 178.437 175.800 0.648 0.000 1.096 12 F CA 1.019 59.264 58.000 0.409 0.000 1.255 12 F CB -0.745 38.392 39.000 0.227 0.000 0.997 12 F HN -0.034 nan 8.300 nan 0.000 0.479 13 K N 0.811 121.667 120.400 0.760 0.000 2.031 13 K HA -0.162 4.159 4.320 0.002 0.000 0.205 13 K C 2.030 178.841 176.600 0.352 0.000 1.049 13 K CA 1.097 57.718 56.287 0.557 0.000 0.939 13 K CB -0.421 32.106 32.500 0.045 0.000 0.717 13 K HN 0.157 nan 8.250 nan 0.000 0.438 14 E N 0.495 120.850 120.200 0.257 0.000 2.058 14 E HA -0.179 4.172 4.350 0.002 0.000 0.194 14 E C 1.809 178.530 176.600 0.201 0.000 0.997 14 E CA 1.325 57.828 56.400 0.171 0.000 0.801 14 E CB -0.062 29.714 29.700 0.126 0.000 0.746 14 E HN 0.362 nan 8.360 nan 0.000 0.450 15 A N 0.665 123.667 122.820 0.304 0.000 1.877 15 A HA -0.198 4.123 4.320 0.002 0.000 0.216 15 A C 2.128 179.896 177.584 0.306 0.000 1.186 15 A CA 1.465 53.691 52.037 0.315 0.000 0.620 15 A CB -1.052 18.179 19.000 0.384 0.000 0.822 15 A HN 0.398 nan 8.150 nan 0.000 0.443 16 F N 0.807 120.886 119.950 0.215 0.000 2.043 16 F HA -0.232 4.296 4.527 0.002 0.000 0.297 16 F C 2.801 178.648 175.800 0.078 0.000 1.121 16 F CA 2.282 60.332 58.000 0.084 0.000 1.199 16 F CB -0.390 38.765 39.000 0.258 0.000 0.968 16 F HN 0.239 nan 8.300 nan 0.000 0.478 17 S N 0.251 116.194 115.700 0.405 0.000 2.399 17 S HA -0.175 4.296 4.470 0.002 0.000 0.231 17 S C 2.162 176.764 174.600 0.003 0.000 1.022 17 S CA 1.222 59.550 58.200 0.214 0.000 0.983 17 S CB -0.642 62.643 63.200 0.142 0.000 0.803 17 S HN 0.509 nan 8.310 nan 0.000 0.480 18 L N -0.348 120.827 121.223 -0.079 0.000 2.017 18 L HA 0.030 4.371 4.340 0.002 0.000 0.208 18 L C 0.790 177.381 176.870 -0.464 0.000 1.073 18 L CA 1.488 56.142 54.840 -0.310 0.000 0.745 18 L CB -0.242 41.526 42.059 -0.485 0.000 0.894 18 L HN 0.369 nan 8.230 nan 0.000 0.432 19 F N -0.581 119.309 119.950 -0.100 0.000 2.777 19 F HA 0.080 4.608 4.527 0.001 0.000 0.291 19 F C 0.300 175.973 175.800 -0.212 0.000 1.187 19 F CA -0.192 57.719 58.000 -0.148 0.000 1.406 19 F CB -0.106 38.786 39.000 -0.180 0.000 0.982 19 F HN 0.015 nan 8.300 nan 0.000 0.509 20 D N 0.462 120.798 120.400 -0.105 0.000 2.683 20 D HA 0.131 4.772 4.640 0.002 0.000 0.309 20 D C 1.170 177.444 176.300 -0.043 0.000 1.238 20 D CA -0.057 53.886 54.000 -0.096 0.000 0.936 20 D CB 0.216 40.985 40.800 -0.051 0.000 1.001 20 D HN 0.098 nan 8.370 nan 0.000 0.505 21 K N 0.202 120.579 120.400 -0.037 0.000 2.071 21 K HA -0.224 4.097 4.320 0.002 0.000 0.217 21 K C 1.086 177.677 176.600 -0.015 0.000 1.054 21 K CA 1.889 58.160 56.287 -0.027 0.000 0.937 21 K CB 0.039 32.529 32.500 -0.017 0.000 0.719 21 K HN 0.407 nan 8.250 nan 0.000 0.454 22 D N -0.615 119.780 120.400 -0.007 0.000 2.106 22 D HA -0.154 4.487 4.640 0.002 0.000 0.191 22 D C 1.315 177.622 176.300 0.013 0.000 0.997 22 D CA 1.767 55.770 54.000 0.004 0.000 0.834 22 D CB -0.357 40.450 40.800 0.012 0.000 0.956 22 D HN 0.501 nan 8.370 nan 0.000 0.448 23 G N 1.758 110.573 108.800 0.025 0.000 2.255 23 G HA2 -0.187 3.774 3.960 0.002 0.000 0.239 23 G HA3 -0.187 3.774 3.960 0.002 0.000 0.239 23 G C 0.215 175.145 174.900 0.051 0.000 1.083 23 G CA 0.575 45.697 45.100 0.036 0.000 0.826 23 G HN 0.495 nan 8.290 nan 0.000 0.493 24 D N -1.097 119.348 120.400 0.075 0.000 2.474 24 D HA 0.335 4.976 4.640 0.002 0.000 0.213 24 D C 1.506 177.879 176.300 0.122 0.000 1.120 24 D CA 0.515 54.562 54.000 0.078 0.000 0.836 24 D CB 0.128 40.966 40.800 0.062 0.000 1.019 24 D HN 1.566 nan 8.370 nan 0.000 0.507 25 G N 0.332 109.259 108.800 0.212 0.000 2.130 25 G HA2 -0.182 3.779 3.960 0.002 0.000 0.216 25 G HA3 -0.182 3.779 3.960 0.002 0.000 0.216 25 G C -0.050 175.096 174.900 0.411 0.000 0.999 25 G CA 0.184 45.475 45.100 0.319 0.000 0.686 25 G HN 0.407 nan 8.290 nan 0.000 0.515 26 T N 0.862 115.616 114.554 0.334 0.000 2.881 26 T HA 0.661 5.012 4.350 0.002 0.000 0.290 26 T C 0.095 174.846 174.700 0.086 0.000 1.000 26 T CA -0.026 62.224 62.100 0.249 0.000 0.978 26 T CB 1.795 70.745 68.868 0.136 0.000 0.997 26 T HN 1.046 nan 8.240 nan 0.000 0.443 27 I N 0.256 120.839 120.570 0.021 0.000 2.785 27 I HA 0.796 4.967 4.170 0.002 0.000 0.302 27 I C 0.296 176.373 176.117 -0.068 0.000 1.069 27 I CA -1.035 60.175 61.300 -0.150 0.000 1.045 27 I CB 2.366 40.100 38.000 -0.443 0.000 1.236 27 I HN 0.620 nan 8.210 nan 0.000 0.429 28 T N 0.034 114.541 114.554 -0.078 0.000 2.816 28 T HA 0.235 4.586 4.350 0.002 0.000 0.282 28 T C 1.047 175.712 174.700 -0.059 0.000 0.993 28 T CA 0.035 62.106 62.100 -0.048 0.000 0.994 28 T CB 1.107 69.948 68.868 -0.044 0.000 1.025 28 T HN 0.735 nan 8.240 nan 0.000 0.529 29 T N 0.539 115.070 114.554 -0.038 0.000 2.803 29 T HA -0.071 4.280 4.350 0.002 0.000 0.269 29 T C 1.907 176.571 174.700 -0.061 0.000 1.052 29 T CA 0.818 62.896 62.100 -0.037 0.000 1.136 29 T CB -0.178 68.677 68.868 -0.022 0.000 0.864 29 T HN 0.464 nan 8.240 nan 0.000 0.467 30 K N 1.332 121.693 120.400 -0.065 0.000 2.057 30 K HA -0.007 4.314 4.320 0.002 0.000 0.206 30 K C 2.320 178.848 176.600 -0.120 0.000 1.050 30 K CA 1.206 57.446 56.287 -0.079 0.000 0.935 30 K CB -0.282 32.180 32.500 -0.065 0.000 0.715 30 K HN 0.521 nan 8.250 nan 0.000 0.439 31 E N 0.777 120.897 120.200 -0.133 0.000 2.106 31 E HA -0.169 4.182 4.350 0.002 0.000 0.192 31 E C 1.909 178.358 176.600 -0.252 0.000 0.984 31 E CA 0.520 56.805 56.400 -0.191 0.000 0.806 31 E CB -0.141 29.450 29.700 -0.181 0.000 0.750 31 E HN 0.016 nan 8.360 nan 0.000 0.458 32 L N 1.034 122.132 121.223 -0.209 0.000 1.990 32 L HA -0.133 4.208 4.340 0.002 0.000 0.213 32 L C 2.201 178.970 176.870 -0.168 0.000 1.072 32 L CA 2.430 57.149 54.840 -0.202 0.000 0.755 32 L CB -1.083 40.921 42.059 -0.091 0.000 0.889 32 L HN 0.119 nan 8.230 nan 0.000 0.432 33 G N -2.060 106.659 108.800 -0.135 0.000 2.446 33 G HA2 -0.277 3.684 3.960 0.002 0.000 0.217 33 G HA3 -0.277 3.684 3.960 0.002 0.000 0.217 33 G C 1.445 176.227 174.900 -0.196 0.000 1.168 33 G CA 1.269 46.294 45.100 -0.126 0.000 0.771 33 G HN 0.458 nan 8.290 nan 0.000 0.551 34 T N 0.342 114.732 114.554 -0.274 0.000 2.720 34 T HA -0.160 4.191 4.350 0.002 0.000 0.268 34 T C 2.441 176.784 174.700 -0.596 0.000 1.037 34 T CA 1.486 63.319 62.100 -0.446 0.000 1.144 34 T CB -0.438 68.087 68.868 -0.572 0.000 0.864 34 T HN 0.169 nan 8.240 nan 0.000 0.444 35 V N 1.286 120.899 119.914 -0.502 0.000 2.358 35 V HA -0.143 3.978 4.120 0.002 0.000 0.246 35 V C 2.188 178.203 176.094 -0.132 0.000 1.047 35 V CA 1.690 63.807 62.300 -0.304 0.000 1.035 35 V CB -0.574 31.098 31.823 -0.252 0.000 0.658 35 V HN 0.482 nan 8.190 nan 0.000 0.452 36 M N -0.450 119.080 119.600 -0.118 0.000 2.086 36 M HA -0.164 4.317 4.480 0.002 0.000 0.261 36 M C 2.472 178.740 176.300 -0.054 0.000 1.067 36 M CA 2.228 57.507 55.300 -0.036 0.000 1.116 36 M CB -0.581 32.008 32.600 -0.018 0.000 1.348 36 M HN 0.273 nan 8.290 nan 0.000 0.407 37 R N 0.219 120.655 120.500 -0.107 0.000 2.120 37 R HA -0.104 4.237 4.340 0.002 0.000 0.234 37 R C 2.361 178.621 176.300 -0.065 0.000 1.123 37 R CA 1.732 57.780 56.100 -0.086 0.000 0.975 37 R CB -0.443 29.790 30.300 -0.112 0.000 0.866 37 R HN 0.458 nan 8.270 nan 0.000 0.446 38 S N 0.079 115.723 115.700 -0.093 0.000 2.547 38 S HA -0.038 4.433 4.470 0.002 0.000 0.235 38 S C 1.406 176.060 174.600 0.089 0.000 0.980 38 S CA 0.663 58.872 58.200 0.015 0.000 0.941 38 S CB 0.104 63.369 63.200 0.109 0.000 0.763 38 S HN 0.096 nan 8.310 nan 0.000 0.532 39 L N 1.109 122.378 121.223 0.076 0.000 2.667 39 L HA 0.472 4.813 4.340 0.002 0.000 0.232 39 L C 1.731 178.653 176.870 0.087 0.000 1.138 39 L CA 0.616 55.527 54.840 0.118 0.000 0.921 39 L CB -0.436 41.693 42.059 0.117 0.000 1.180 39 L HN 0.562 nan 8.230 nan 0.000 0.487 40 G N -0.849 107.980 108.800 0.048 0.000 2.157 40 G HA2 -0.266 3.695 3.960 0.002 0.000 0.248 40 G HA3 -0.266 3.695 3.960 0.002 0.000 0.248 40 G C 0.491 175.407 174.900 0.026 0.000 0.979 40 G CA 0.085 45.206 45.100 0.035 0.000 0.650 40 G HN 0.403 nan 8.290 nan 0.000 0.529 41 Q N -0.530 119.279 119.800 0.015 0.000 2.194 41 Q HA 0.655 4.996 4.340 0.002 0.000 0.245 41 Q C 0.036 176.030 176.000 -0.010 0.000 0.993 41 Q CA -0.804 55.001 55.803 0.004 0.000 0.930 41 Q CB 1.012 29.747 28.738 -0.005 0.000 1.238 41 Q HN 0.165 nan 8.270 nan 0.000 0.486 42 N N 1.285 119.979 118.700 -0.010 0.000 2.824 42 N HA 0.182 4.923 4.740 0.002 0.000 0.224 42 N C -2.789 172.712 175.510 -0.015 0.000 1.418 42 N CA -0.730 52.310 53.050 -0.017 0.000 0.743 42 N CB 1.134 39.616 38.487 -0.008 0.000 1.395 42 N HN 0.429 nan 8.380 nan 0.000 0.548 43 P HA 0.179 nan 4.420 nan 0.000 0.278 43 P C 0.002 177.291 177.300 -0.019 0.000 1.238 43 P CA -0.015 63.075 63.100 -0.017 0.000 0.794 43 P CB 0.963 32.653 31.700 -0.018 0.000 0.955 44 T N -1.173 113.373 114.554 -0.013 0.000 2.913 44 T HA 0.070 4.421 4.350 0.002 0.000 0.297 44 T C 1.538 176.229 174.700 -0.015 0.000 1.029 44 T CA -0.640 61.452 62.100 -0.013 0.000 1.104 44 T CB 0.697 69.560 68.868 -0.008 0.000 0.964 44 T HN 0.512 nan 8.240 nan 0.000 0.532 45 E N 2.584 122.774 120.200 -0.017 0.000 2.136 45 E HA -0.323 4.027 4.350 0.002 0.000 0.202 45 E C 2.182 178.775 176.600 -0.012 0.000 1.019 45 E CA 1.752 58.142 56.400 -0.017 0.000 0.819 45 E CB -1.186 28.504 29.700 -0.017 0.000 0.739 45 E HN 0.844 nan 8.360 nan 0.000 0.458 46 A N 1.398 124.212 122.820 -0.009 0.000 1.902 46 A HA -0.226 4.095 4.320 0.002 0.000 0.217 46 A C 2.158 179.739 177.584 -0.005 0.000 1.181 46 A CA 1.726 53.759 52.037 -0.006 0.000 0.623 46 A CB -0.565 18.432 19.000 -0.005 0.000 0.818 46 A HN 0.361 nan 8.150 nan 0.000 0.443 47 E N -0.784 119.412 120.200 -0.006 0.000 2.031 47 E HA -0.169 4.182 4.350 0.002 0.000 0.193 47 E C 1.864 178.462 176.600 -0.004 0.000 0.994 47 E CA 1.013 57.410 56.400 -0.005 0.000 0.800 47 E CB -0.178 29.519 29.700 -0.006 0.000 0.752 47 E HN 0.351 nan 8.360 nan 0.000 0.447 48 L N 1.269 122.488 121.223 -0.007 0.000 1.991 48 L HA -0.304 4.037 4.340 0.002 0.000 0.221 48 L C 2.371 179.242 176.870 0.000 0.000 1.079 48 L CA 1.890 56.727 54.840 -0.005 0.000 0.778 48 L CB -0.959 41.091 42.059 -0.015 0.000 0.893 48 L HN 0.261 nan 8.230 nan 0.000 0.437 49 Q N -1.138 118.661 119.800 -0.002 0.000 2.124 49 Q HA -0.207 4.134 4.340 0.002 0.000 0.202 49 Q C 1.851 177.853 176.000 0.003 0.000 0.977 49 Q CA 1.445 57.249 55.803 0.000 0.000 0.850 49 Q CB -0.095 28.642 28.738 -0.002 0.000 0.901 49 Q HN 0.576 nan 8.270 nan 0.000 0.429 50 D N 0.666 121.067 120.400 0.001 0.000 2.106 50 D HA -0.211 4.430 4.640 0.002 0.000 0.191 50 D C 1.935 178.238 176.300 0.004 0.000 0.997 50 D CA 1.814 55.815 54.000 0.002 0.000 0.834 50 D CB -0.289 40.511 40.800 -0.001 0.000 0.956 50 D HN 0.434 nan 8.370 nan 0.000 0.448 51 M N -1.076 118.528 119.600 0.006 0.000 2.492 51 M HA -0.004 4.476 4.480 0.002 0.000 0.262 51 M C 1.740 178.053 176.300 0.021 0.000 1.090 51 M CA 0.834 56.140 55.300 0.010 0.000 1.110 51 M CB 0.124 32.730 32.600 0.010 0.000 1.407 51 M HN -0.139 nan 8.290 nan 0.000 0.470 52 I N 2.213 122.795 120.570 0.021 0.000 2.193 52 I HA -0.193 3.978 4.170 0.002 0.000 0.240 52 I C 1.740 177.871 176.117 0.023 0.000 1.084 52 I CA 1.576 62.892 61.300 0.027 0.000 1.365 52 I CB -1.091 36.921 38.000 0.019 0.000 1.064 52 I HN 0.536 nan 8.210 nan 0.000 0.410 53 N N 0.215 118.924 118.700 0.015 0.000 2.494 53 N HA -0.178 4.563 4.740 0.002 0.000 0.182 53 N C 1.528 177.044 175.510 0.011 0.000 1.076 53 N CA 0.128 53.185 53.050 0.012 0.000 0.908 53 N CB 0.233 38.725 38.487 0.008 0.000 0.967 53 N HN 0.236 nan 8.380 nan 0.000 0.449 54 E N 0.563 120.769 120.200 0.010 0.000 2.274 54 E HA -0.052 4.299 4.350 0.002 0.000 0.194 54 E C -0.008 176.596 176.600 0.006 0.000 0.996 54 E CA 0.850 57.253 56.400 0.006 0.000 0.840 54 E CB 0.382 30.083 29.700 0.002 0.000 0.772 54 E HN -0.031 nan 8.360 nan 0.000 0.491 55 V N 1.324 121.246 119.914 0.013 0.000 2.786 55 V HA 0.252 4.373 4.120 0.002 0.000 0.326 55 V C -0.963 175.147 176.094 0.027 0.000 1.185 55 V CA -0.224 62.085 62.300 0.016 0.000 1.355 55 V CB 0.846 32.676 31.823 0.012 0.000 1.275 55 V HN 0.129 nan 8.190 nan 0.000 0.611 56 D N 0.901 121.315 120.400 0.024 0.000 2.634 56 D HA 0.510 5.151 4.640 0.002 0.000 0.236 56 D C 0.810 177.123 176.300 0.021 0.000 1.323 56 D CA 0.432 54.449 54.000 0.028 0.000 0.884 56 D CB 1.361 42.180 40.800 0.032 0.000 1.496 56 D HN 0.205 nan 8.370 nan 0.000 0.525 57 A N 2.379 125.211 122.820 0.019 0.000 1.883 57 A HA -0.177 4.144 4.320 0.002 0.000 0.217 57 A C 1.636 179.230 177.584 0.016 0.000 1.186 57 A CA 1.709 53.755 52.037 0.015 0.000 0.624 57 A CB -0.278 18.730 19.000 0.014 0.000 0.822 57 A HN 0.493 nan 8.150 nan 0.000 0.444 58 D N -0.880 119.531 120.400 0.019 0.000 2.221 58 D HA 0.042 4.683 4.640 0.002 0.000 0.204 58 D C 1.651 177.961 176.300 0.016 0.000 0.982 58 D CA 1.568 55.579 54.000 0.018 0.000 0.857 58 D CB -0.583 40.230 40.800 0.022 0.000 0.934 58 D HN 0.700 nan 8.370 nan 0.000 0.475 59 G N 1.046 109.856 108.800 0.017 0.000 2.186 59 G HA2 -0.446 3.515 3.960 0.002 0.000 0.266 59 G HA3 -0.446 3.515 3.960 0.002 0.000 0.266 59 G C 1.068 175.976 174.900 0.014 0.000 0.982 59 G CA 0.927 46.035 45.100 0.014 0.000 0.670 59 G HN 0.419 nan 8.290 nan 0.000 0.533 60 N N 0.879 119.589 118.700 0.017 0.000 2.588 60 N HA 0.193 4.934 4.740 0.002 0.000 0.190 60 N C 1.962 177.480 175.510 0.014 0.000 1.094 60 N CA 2.034 55.093 53.050 0.016 0.000 0.921 60 N CB -0.686 37.812 38.487 0.020 0.000 0.959 60 N HN 1.664 nan 8.380 nan 0.000 0.448 61 G N -1.204 107.605 108.800 0.015 0.000 2.143 61 G HA2 -0.271 3.690 3.960 0.002 0.000 0.248 61 G HA3 -0.271 3.690 3.960 0.002 0.000 0.248 61 G C 0.148 175.056 174.900 0.014 0.000 0.991 61 G CA 0.912 46.018 45.100 0.011 0.000 0.689 61 G HN 0.731 nan 8.290 nan 0.000 0.522 62 T N -1.928 112.643 114.554 0.028 0.000 2.940 62 T HA 0.856 5.207 4.350 0.002 0.000 0.288 62 T C -0.473 174.269 174.700 0.070 0.000 1.045 62 T CA -1.072 61.053 62.100 0.041 0.000 1.018 62 T CB 3.009 71.904 68.868 0.046 0.000 1.151 62 T HN 0.451 nan 8.240 nan 0.000 0.529 63 I N 1.811 122.447 120.570 0.110 0.000 2.752 63 I HA 0.385 4.556 4.170 0.002 0.000 0.295 63 I C -1.351 174.939 176.117 0.287 0.000 1.219 63 I CA -0.730 60.674 61.300 0.172 0.000 1.030 63 I CB 2.342 40.453 38.000 0.186 0.000 1.259 63 I HN 1.008 nan 8.210 nan 0.000 0.423 64 D N 3.092 123.638 120.400 0.243 0.000 2.392 64 D HA 0.298 4.939 4.640 0.002 0.000 0.246 64 D C 0.862 177.205 176.300 0.071 0.000 1.013 64 D CA -0.641 53.496 54.000 0.228 0.000 0.993 64 D CB 1.195 42.074 40.800 0.133 0.000 1.219 64 D HN 0.358 nan 8.370 nan 0.000 0.538 65 F N 0.793 120.475 119.950 -0.447 0.000 2.065 65 F HA -0.042 4.486 4.527 0.002 0.000 0.298 65 F C -1.064 174.650 175.800 -0.143 0.000 1.112 65 F CA 1.338 58.986 58.000 -0.586 0.000 1.212 65 F CB -1.155 37.468 39.000 -0.629 0.000 0.975 65 F HN 0.328 nan 8.300 nan 0.000 0.476 66 P HA -0.216 nan 4.420 nan 0.000 0.214 66 P C 1.357 178.579 177.300 -0.131 0.000 1.163 66 P CA 2.560 65.614 63.100 -0.077 0.000 0.889 66 P CB -0.121 31.593 31.700 0.023 0.000 0.790 67 E N -1.484 118.690 120.200 -0.043 0.000 2.051 67 E HA -0.204 4.147 4.350 0.002 0.000 0.192 67 E C 1.967 178.549 176.600 -0.029 0.000 0.991 67 E CA 0.943 57.334 56.400 -0.016 0.000 0.799 67 E CB -0.794 28.936 29.700 0.049 0.000 0.748 67 E HN 0.243 nan 8.360 nan 0.000 0.449 68 F N 1.584 121.450 119.950 -0.139 0.000 2.120 68 F HA -0.244 4.284 4.527 0.002 0.000 0.300 68 F C 2.095 177.732 175.800 -0.272 0.000 1.095 68 F CA 1.165 59.084 58.000 -0.136 0.000 1.249 68 F CB -0.001 39.003 39.000 0.007 0.000 0.995 68 F HN -0.035 nan 8.300 nan 0.000 0.480 69 L N -0.110 120.640 121.223 -0.789 0.000 2.083 69 L HA -0.211 4.130 4.340 0.002 0.000 0.209 69 L C 2.313 178.936 176.870 -0.413 0.000 1.083 69 L CA 1.976 56.355 54.840 -0.767 0.000 0.752 69 L CB -0.819 40.767 42.059 -0.787 0.000 0.899 69 L HN 0.265 nan 8.230 nan 0.000 0.433 70 T N -0.378 114.002 114.554 -0.290 0.000 2.708 70 T HA -0.238 4.113 4.350 0.002 0.000 0.266 70 T C 1.878 176.479 174.700 -0.165 0.000 1.037 70 T CA 1.504 63.504 62.100 -0.168 0.000 1.146 70 T CB -0.174 68.630 68.868 -0.107 0.000 0.865 70 T HN 0.249 nan 8.240 nan 0.000 0.435 71 M N 0.377 119.863 119.600 -0.191 0.000 2.065 71 M HA -0.079 4.402 4.480 0.002 0.000 0.259 71 M C 2.471 178.645 176.300 -0.210 0.000 1.069 71 M CA 1.478 56.686 55.300 -0.154 0.000 1.110 71 M CB -0.487 32.056 32.600 -0.096 0.000 1.328 71 M HN 0.144 nan 8.290 nan 0.000 0.405 72 M N 0.227 119.587 119.600 -0.400 0.000 2.106 72 M HA -0.173 4.308 4.480 0.002 0.000 0.259 72 M C 2.510 178.745 176.300 -0.108 0.000 1.068 72 M CA 1.983 57.048 55.300 -0.392 0.000 1.100 72 M CB -1.624 30.509 32.600 -0.779 0.000 1.351 72 M HN 0.397 nan 8.290 nan 0.000 0.404 73 A N 1.100 123.873 122.820 -0.079 0.000 1.892 73 A HA -0.236 4.085 4.320 0.002 0.000 0.218 73 A C 2.251 179.827 177.584 -0.014 0.000 1.188 73 A CA 2.373 54.402 52.037 -0.013 0.000 0.631 73 A CB -0.790 18.185 19.000 -0.041 0.000 0.822 73 A HN 0.649 nan 8.150 nan 0.000 0.447 74 R N -1.381 119.096 120.500 -0.039 0.000 2.148 74 R HA -0.046 4.295 4.340 0.002 0.000 0.223 74 R C 1.764 178.053 176.300 -0.018 0.000 1.088 74 R CA 1.343 57.427 56.100 -0.026 0.000 0.985 74 R CB -0.232 30.049 30.300 -0.032 0.000 0.880 74 R HN 0.212 nan 8.270 nan 0.000 0.451 75 K N 0.745 121.127 120.400 -0.030 0.000 2.001 75 K HA 0.016 4.336 4.320 0.002 0.000 0.208 75 K C 2.037 178.644 176.600 0.011 0.000 1.048 75 K CA 1.214 57.489 56.287 -0.021 0.000 0.932 75 K CB -0.197 32.271 32.500 -0.054 0.000 0.715 75 K HN 0.242 nan 8.250 nan 0.000 0.437 76 M N 1.257 120.884 119.600 0.044 0.000 2.426 76 M HA -0.128 4.353 4.480 0.002 0.000 0.261 76 M C 1.523 177.850 176.300 0.045 0.000 1.068 76 M CA 1.177 56.526 55.300 0.080 0.000 1.066 76 M CB -0.816 31.870 32.600 0.143 0.000 1.399 76 M HN 0.055 nan 8.290 nan 0.000 0.449 77 K N -0.141 120.274 120.400 0.025 0.000 2.515 77 K HA -0.155 4.166 4.320 0.002 0.000 0.196 77 K C 1.222 177.831 176.600 0.014 0.000 1.038 77 K CA 1.117 57.413 56.287 0.015 0.000 0.967 77 K CB 0.079 32.583 32.500 0.006 0.000 0.780 77 K HN 0.391 nan 8.250 nan 0.000 0.483 78 D N -0.980 119.431 120.400 0.018 0.000 3.099 78 D HA -0.031 4.610 4.640 0.002 0.000 0.291 78 D C -0.306 176.008 176.300 0.023 0.000 1.209 78 D CA 0.205 54.215 54.000 0.016 0.000 1.032 78 D CB 0.305 41.112 40.800 0.011 0.000 1.324 78 D HN -0.201 nan 8.370 nan 0.000 0.440 79 T N 1.864 116.435 114.554 0.029 0.000 2.819 79 T HA 0.244 4.595 4.350 0.002 0.000 0.282 79 T C -0.375 174.350 174.700 0.041 0.000 1.013 79 T CA 0.746 62.869 62.100 0.037 0.000 1.159 79 T CB 0.239 69.137 68.868 0.050 0.000 1.007 79 T HN 0.375 nan 8.240 nan 0.000 0.514 80 D N 0.719 121.141 120.400 0.037 0.000 2.553 80 D HA 0.469 5.110 4.640 0.002 0.000 0.249 80 D C 1.210 177.534 176.300 0.039 0.000 1.062 80 D CA -0.602 53.420 54.000 0.035 0.000 1.085 80 D CB 0.438 41.255 40.800 0.028 0.000 1.350 80 D HN 0.293 nan 8.370 nan 0.000 0.575 81 S N -1.190 114.531 115.700 0.036 0.000 2.402 81 S HA -0.228 4.243 4.470 0.002 0.000 0.229 81 S C 1.593 176.218 174.600 0.042 0.000 1.021 81 S CA 1.118 59.341 58.200 0.038 0.000 0.974 81 S CB -0.581 62.639 63.200 0.032 0.000 0.800 81 S HN 0.616 nan 8.310 nan 0.000 0.484 82 E N 1.644 121.869 120.200 0.042 0.000 2.051 82 E HA -0.246 4.105 4.350 0.002 0.000 0.192 82 E C 2.189 178.822 176.600 0.055 0.000 0.991 82 E CA 1.338 57.768 56.400 0.049 0.000 0.799 82 E CB -0.292 29.432 29.700 0.040 0.000 0.748 82 E HN 0.817 nan 8.360 nan 0.000 0.449 83 E N 0.440 120.667 120.200 0.045 0.000 2.118 83 E HA -0.260 4.091 4.350 0.002 0.000 0.195 83 E C 1.813 178.441 176.600 0.046 0.000 0.992 83 E CA 1.549 57.975 56.400 0.044 0.000 0.804 83 E CB -0.002 29.719 29.700 0.035 0.000 0.741 83 E HN 0.298 nan 8.360 nan 0.000 0.458 84 E N 0.068 120.294 120.200 0.044 0.000 2.150 84 E HA -0.115 4.236 4.350 0.002 0.000 0.193 84 E C 2.010 178.624 176.600 0.025 0.000 0.985 84 E CA 1.176 57.598 56.400 0.037 0.000 0.814 84 E CB 0.038 29.763 29.700 0.041 0.000 0.752 84 E HN 0.412 nan 8.360 nan 0.000 0.466 85 I N 0.334 120.928 120.570 0.040 0.000 2.333 85 I HA -0.163 4.008 4.170 0.002 0.000 0.246 85 I C 2.529 178.722 176.117 0.128 0.000 1.106 85 I CA 0.642 61.964 61.300 0.037 0.000 1.411 85 I CB -0.102 37.954 38.000 0.094 0.000 1.082 85 I HN -0.007 nan 8.210 nan 0.000 0.420 86 R N 1.108 121.700 120.500 0.152 0.000 2.189 86 R HA -0.148 4.193 4.340 0.002 0.000 0.223 86 R C 1.756 178.145 176.300 0.149 0.000 1.092 86 R CA 1.248 57.460 56.100 0.187 0.000 0.989 86 R CB -0.003 30.364 30.300 0.110 0.000 0.876 86 R HN 0.260 nan 8.270 nan 0.000 0.457 87 E N 0.246 120.496 120.200 0.083 0.000 2.299 87 E HA -0.028 4.323 4.350 0.002 0.000 0.193 87 E C 1.719 178.345 176.600 0.043 0.000 0.998 87 E CA 0.951 57.385 56.400 0.057 0.000 0.851 87 E CB 0.184 29.902 29.700 0.029 0.000 0.795 87 E HN 0.492 nan 8.360 nan 0.000 0.492 88 A N 0.287 123.104 122.820 -0.006 0.000 1.929 88 A HA -0.077 4.244 4.320 0.002 0.000 0.216 88 A C 1.823 179.433 177.584 0.043 0.000 1.176 88 A CA 0.702 52.700 52.037 -0.065 0.000 0.628 88 A CB -0.484 18.378 19.000 -0.230 0.000 0.816 88 A HN 0.095 nan 8.150 nan 0.000 0.444 89 F N 0.419 120.479 119.950 0.184 0.000 2.206 89 F HA -0.027 4.501 4.527 0.001 0.000 0.298 89 F C 2.489 178.428 175.800 0.233 0.000 1.090 89 F CA 0.896 59.031 58.000 0.226 0.000 1.323 89 F CB -0.229 38.816 39.000 0.075 0.000 1.028 89 F HN 0.116 nan 8.300 nan 0.000 0.492 90 R N -0.014 120.660 120.500 0.290 0.000 2.096 90 R HA -0.112 4.229 4.340 0.002 0.000 0.235 90 R C 2.205 178.581 176.300 0.127 0.000 1.127 90 R CA 1.196 57.399 56.100 0.172 0.000 0.968 90 R CB -1.427 28.929 30.300 0.093 0.000 0.861 90 R HN 0.197 nan 8.270 nan 0.000 0.440 91 V N 1.054 121.011 119.914 0.073 0.000 2.527 91 V HA -0.238 3.882 4.120 0.002 0.000 0.255 91 V C 1.730 177.673 176.094 -0.251 0.000 1.081 91 V CA 1.692 63.927 62.300 -0.109 0.000 1.092 91 V CB -0.607 31.084 31.823 -0.220 0.000 0.673 91 V HN 0.132 nan 8.190 nan 0.000 0.470 92 F N -0.914 119.078 119.950 0.069 0.000 2.789 92 F HA 0.187 4.715 4.527 0.001 0.000 0.300 92 F C 1.077 176.921 175.800 0.072 0.000 1.132 92 F CA 0.080 58.126 58.000 0.077 0.000 1.404 92 F CB 0.079 39.153 39.000 0.123 0.000 1.114 92 F HN 0.078 nan 8.300 nan 0.000 0.584 93 D N 0.412 120.913 120.400 0.167 0.000 2.500 93 D HA 0.123 4.764 4.640 0.002 0.000 0.219 93 D C 1.045 177.387 176.300 0.070 0.000 1.137 93 D CA 0.090 54.166 54.000 0.127 0.000 0.946 93 D CB 0.613 41.480 40.800 0.112 0.000 1.022 93 D HN -0.091 nan 8.370 nan 0.000 0.518 94 K N 1.152 121.589 120.400 0.060 0.000 1.985 94 K HA -0.120 4.201 4.320 0.002 0.000 0.210 94 K C 1.404 178.025 176.600 0.035 0.000 1.047 94 K CA 1.678 57.985 56.287 0.033 0.000 0.932 94 K CB 0.015 32.534 32.500 0.032 0.000 0.716 94 K HN 0.426 nan 8.250 nan 0.000 0.439 95 D N -1.640 118.789 120.400 0.048 0.000 2.347 95 D HA 0.071 4.712 4.640 0.002 0.000 0.213 95 D C 0.802 177.130 176.300 0.047 0.000 0.985 95 D CA 0.819 54.845 54.000 0.043 0.000 0.879 95 D CB -0.118 40.709 40.800 0.045 0.000 0.919 95 D HN 0.257 nan 8.370 nan 0.000 0.526 96 G N 1.653 110.488 108.800 0.057 0.000 2.171 96 G HA2 -0.297 3.664 3.960 0.002 0.000 0.238 96 G HA3 -0.297 3.664 3.960 0.002 0.000 0.238 96 G C 0.429 175.368 174.900 0.065 0.000 1.039 96 G CA 0.330 45.462 45.100 0.054 0.000 0.759 96 G HN 0.542 nan 8.290 nan 0.000 0.501 97 N N -0.456 118.302 118.700 0.096 0.000 2.236 97 N HA 0.419 5.160 4.740 0.002 0.000 0.196 97 N C 1.672 177.277 175.510 0.158 0.000 1.114 97 N CA 0.875 54.004 53.050 0.133 0.000 0.859 97 N CB 0.279 38.862 38.487 0.161 0.000 0.982 97 N HN 1.578 nan 8.380 nan 0.000 0.493 98 G N -1.424 107.420 108.800 0.073 0.000 2.176 98 G HA2 -0.248 3.713 3.960 0.002 0.000 0.232 98 G HA3 -0.248 3.713 3.960 0.002 0.000 0.232 98 G C -0.680 174.028 174.900 -0.320 0.000 0.986 98 G CA -0.005 45.045 45.100 -0.083 0.000 0.643 98 G HN 0.359 nan 8.290 nan 0.000 0.522 99 Y N 0.658 120.972 120.300 0.023 0.000 2.409 99 Y HA 0.744 5.294 4.550 0.001 0.000 0.339 99 Y C 0.885 176.815 175.900 0.051 0.000 1.033 99 Y CA -0.598 57.513 58.100 0.019 0.000 1.094 99 Y CB 1.398 39.866 38.460 0.013 0.000 1.210 99 Y HN 0.387 nan 8.280 nan 0.000 0.456 100 I N -1.633 119.035 120.570 0.164 0.000 3.239 100 I HA 0.655 4.826 4.170 0.002 0.000 0.314 100 I C -0.595 175.612 176.117 0.150 0.000 1.126 100 I CA -1.240 60.167 61.300 0.179 0.000 0.973 100 I CB 2.125 40.248 38.000 0.204 0.000 1.252 100 I HN 0.413 nan 8.210 nan 0.000 0.463 101 S N 1.453 117.248 115.700 0.157 0.000 2.416 101 S HA 0.515 4.986 4.470 0.002 0.000 0.287 101 S C 1.063 175.702 174.600 0.065 0.000 1.139 101 S CA 0.034 58.302 58.200 0.112 0.000 1.058 101 S CB 0.924 64.199 63.200 0.124 0.000 0.967 101 S HN 0.848 nan 8.310 nan 0.000 0.495 102 A N 5.624 128.463 122.820 0.032 0.000 1.958 102 A HA -0.050 4.271 4.320 0.002 0.000 0.221 102 A C 2.372 179.964 177.584 0.013 0.000 1.178 102 A CA 2.159 54.195 52.037 -0.002 0.000 0.642 102 A CB -1.334 17.666 19.000 -0.000 0.000 0.816 102 A HN 1.216 nan 8.150 nan 0.000 0.453 103 A N -0.411 122.433 122.820 0.040 0.000 1.877 103 A HA -0.169 4.152 4.320 0.002 0.000 0.216 103 A C 1.932 179.574 177.584 0.097 0.000 1.186 103 A CA 1.586 53.656 52.037 0.054 0.000 0.620 103 A CB -0.596 18.430 19.000 0.045 0.000 0.822 103 A HN 0.637 nan 8.150 nan 0.000 0.443 104 E N -0.670 119.608 120.200 0.130 0.000 2.070 104 E HA -0.240 4.111 4.350 0.002 0.000 0.197 104 E C 1.987 178.692 176.600 0.175 0.000 1.004 104 E CA 1.402 57.933 56.400 0.219 0.000 0.805 104 E CB -0.372 29.509 29.700 0.301 0.000 0.744 104 E HN 0.502 nan 8.360 nan 0.000 0.451 105 L N 1.417 122.611 121.223 -0.049 0.000 2.012 105 L HA -0.202 4.139 4.340 0.002 0.000 0.210 105 L C 2.321 179.134 176.870 -0.095 0.000 1.073 105 L CA 1.734 56.367 54.840 -0.346 0.000 0.748 105 L CB -0.289 41.529 42.059 -0.400 0.000 0.891 105 L HN -0.037 nan 8.230 nan 0.000 0.431 106 R N -0.855 119.638 120.500 -0.011 0.000 2.080 106 R HA -0.231 4.110 4.340 0.002 0.000 0.236 106 R C 2.425 178.780 176.300 0.092 0.000 1.137 106 R CA 2.071 58.191 56.100 0.033 0.000 0.943 106 R CB -1.079 29.250 30.300 0.049 0.000 0.846 106 R HN 0.670 nan 8.270 nan 0.000 0.431 107 H N -0.115 118.970 119.070 0.025 0.000 2.353 107 H HA -0.064 4.494 4.556 0.002 0.000 0.300 107 H C 1.962 177.319 175.328 0.048 0.000 1.090 107 H CA 1.607 57.676 56.048 0.036 0.000 1.327 107 H CB 0.413 30.201 29.762 0.042 0.000 1.383 107 H HN -0.038 nan 8.280 nan 0.000 0.508 108 V N 1.203 121.095 119.914 -0.036 0.000 2.270 108 V HA -0.278 3.843 4.120 0.002 0.000 0.245 108 V C 2.768 178.835 176.094 -0.045 0.000 1.043 108 V CA 1.532 63.798 62.300 -0.058 0.000 1.014 108 V CB -0.407 31.522 31.823 0.177 0.000 0.645 108 V HN 0.404 nan 8.190 nan 0.000 0.447 109 M N 0.860 120.452 119.600 -0.014 0.000 2.077 109 M HA -0.094 4.387 4.480 0.002 0.000 0.261 109 M C 2.169 178.452 176.300 -0.028 0.000 1.070 109 M CA 2.352 57.636 55.300 -0.026 0.000 1.125 109 M CB -1.673 30.901 32.600 -0.042 0.000 1.339 109 M HN 0.616 nan 8.290 nan 0.000 0.409 110 T N -3.086 111.459 114.554 -0.016 0.000 3.278 110 T HA 0.152 4.503 4.350 0.002 0.000 0.251 110 T C 0.823 175.525 174.700 0.003 0.000 1.039 110 T CA 0.517 62.616 62.100 -0.002 0.000 0.935 110 T CB -0.384 68.493 68.868 0.014 0.000 1.034 110 T HN 0.487 nan 8.240 nan 0.000 0.575 111 N N -1.022 117.657 118.700 -0.034 0.000 2.406 111 N HA 0.251 4.992 4.740 0.002 0.000 0.271 111 N C 1.295 176.751 175.510 -0.090 0.000 0.917 111 N CA -0.236 52.792 53.050 -0.036 0.000 0.905 111 N CB -0.023 38.471 38.487 0.012 0.000 1.767 111 N HN 0.091 nan 8.380 nan 0.000 0.863 112 L N 0.974 122.095 121.223 -0.171 0.000 2.095 112 L HA 0.219 4.560 4.340 0.002 0.000 0.204 112 L C 1.888 178.707 176.870 -0.085 0.000 1.080 112 L CA 2.008 56.764 54.840 -0.140 0.000 0.759 112 L CB -0.992 40.961 42.059 -0.176 0.000 0.914 112 L HN 0.404 nan 8.230 nan 0.000 0.439 113 G N -0.738 108.019 108.800 -0.070 0.000 2.471 113 G HA2 -0.294 3.667 3.960 0.002 0.000 0.219 113 G HA3 -0.294 3.667 3.960 0.002 0.000 0.219 113 G C 1.383 176.261 174.900 -0.036 0.000 1.125 113 G CA 0.719 45.790 45.100 -0.048 0.000 0.775 113 G HN 0.400 nan 8.290 nan 0.000 0.548 114 E N 1.137 121.318 120.200 -0.032 0.000 2.046 114 E HA -0.008 4.343 4.350 0.002 0.000 0.190 114 E C 2.252 178.842 176.600 -0.017 0.000 0.982 114 E CA 0.983 57.372 56.400 -0.018 0.000 0.800 114 E CB -0.120 29.575 29.700 -0.008 0.000 0.756 114 E HN 0.382 nan 8.360 nan 0.000 0.449 115 K N -0.377 120.010 120.400 -0.021 0.000 2.525 115 K HA 0.077 4.398 4.320 0.002 0.000 0.192 115 K C -0.172 176.413 176.600 -0.025 0.000 1.029 115 K CA 0.034 56.311 56.287 -0.017 0.000 1.029 115 K CB 0.495 32.987 32.500 -0.012 0.000 0.814 115 K HN 0.078 nan 8.250 nan 0.000 0.503 116 L N 1.141 122.343 121.223 -0.035 0.000 2.354 116 L HA 0.270 4.611 4.340 0.002 0.000 0.269 116 L C 0.275 177.124 176.870 -0.036 0.000 1.005 116 L CA -0.358 54.456 54.840 -0.044 0.000 0.819 116 L CB 1.834 43.852 42.059 -0.068 0.000 1.311 116 L HN 0.028 nan 8.230 nan 0.000 0.423 117 T N -2.568 111.966 114.554 -0.033 0.000 2.929 117 T HA 0.173 4.524 4.350 0.002 0.000 0.284 117 T C 0.871 175.553 174.700 -0.029 0.000 1.014 117 T CA -0.585 61.500 62.100 -0.025 0.000 1.051 117 T CB 1.544 70.400 68.868 -0.019 0.000 1.028 117 T HN 0.634 nan 8.240 nan 0.000 0.485 118 D N 0.747 121.134 120.400 -0.021 0.000 2.133 118 D HA -0.194 4.447 4.640 0.002 0.000 0.195 118 D C 1.521 177.809 176.300 -0.020 0.000 0.997 118 D CA 1.642 55.631 54.000 -0.019 0.000 0.840 118 D CB 0.095 40.890 40.800 -0.009 0.000 0.947 118 D HN 0.767 nan 8.370 nan 0.000 0.452 119 E N 0.936 121.125 120.200 -0.017 0.000 2.107 119 E HA -0.113 4.238 4.350 0.002 0.000 0.191 119 E C 1.990 178.574 176.600 -0.026 0.000 0.982 119 E CA 0.931 57.321 56.400 -0.017 0.000 0.809 119 E CB -0.313 29.380 29.700 -0.012 0.000 0.756 119 E HN 0.352 nan 8.360 nan 0.000 0.459 120 E N -0.488 119.694 120.200 -0.029 0.000 2.130 120 E HA -0.207 4.144 4.350 0.002 0.000 0.196 120 E C 1.906 178.472 176.600 -0.057 0.000 0.998 120 E CA 1.385 57.764 56.400 -0.034 0.000 0.806 120 E CB 0.050 29.730 29.700 -0.034 0.000 0.738 120 E HN 0.153 nan 8.360 nan 0.000 0.459 121 V N 1.423 121.291 119.914 -0.076 0.000 2.220 121 V HA -0.287 3.834 4.120 0.002 0.000 0.246 121 V C 1.802 177.846 176.094 -0.083 0.000 1.049 121 V CA 2.302 64.531 62.300 -0.119 0.000 1.003 121 V CB -0.518 31.246 31.823 -0.099 0.000 0.634 121 V HN 0.284 nan 8.190 nan 0.000 0.444 122 D N -0.635 119.734 120.400 -0.053 0.000 2.149 122 D HA -0.189 4.452 4.640 0.002 0.000 0.198 122 D C 2.143 178.416 176.300 -0.045 0.000 0.990 122 D CA 1.404 55.370 54.000 -0.057 0.000 0.839 122 D CB -0.196 40.575 40.800 -0.049 0.000 0.948 122 D HN 0.569 nan 8.370 nan 0.000 0.460 123 E N -0.244 119.939 120.200 -0.029 0.000 2.023 123 E HA -0.188 4.163 4.350 0.002 0.000 0.196 123 E C 2.126 178.740 176.600 0.023 0.000 1.003 123 E CA 1.076 57.470 56.400 -0.010 0.000 0.809 123 E CB -0.016 29.679 29.700 -0.008 0.000 0.755 123 E HN 0.224 nan 8.360 nan 0.000 0.449 124 M N 0.186 119.810 119.600 0.039 0.000 2.108 124 M HA -0.186 4.295 4.480 0.002 0.000 0.261 124 M C 2.301 178.791 176.300 0.316 0.000 1.066 124 M CA 1.323 56.723 55.300 0.167 0.000 1.107 124 M CB -0.265 32.383 32.600 0.080 0.000 1.356 124 M HN 0.204 nan 8.290 nan 0.000 0.406 125 I N -0.596 120.096 120.570 0.203 0.000 2.179 125 I HA -0.296 3.875 4.170 0.002 0.000 0.242 125 I C 2.688 178.831 176.117 0.044 0.000 1.088 125 I CA 1.340 62.760 61.300 0.199 0.000 1.357 125 I CB -0.524 37.495 38.000 0.032 0.000 1.051 125 I HN 0.316 nan 8.210 nan 0.000 0.409 126 R N 0.820 121.307 120.500 -0.022 0.000 2.103 126 R HA -0.235 4.106 4.340 0.002 0.000 0.234 126 R C 2.281 178.572 176.300 -0.015 0.000 1.132 126 R CA 1.966 58.034 56.100 -0.053 0.000 0.925 126 R CB -0.163 30.108 30.300 -0.049 0.000 0.842 126 R HN 0.160 nan 8.270 nan 0.000 0.430 127 E N 0.263 120.472 120.200 0.016 0.000 2.153 127 E HA -0.020 4.331 4.350 0.002 0.000 0.194 127 E C 0.259 176.863 176.600 0.007 0.000 0.988 127 E CA 0.971 57.380 56.400 0.015 0.000 0.811 127 E CB -0.221 29.497 29.700 0.030 0.000 0.746 127 E HN 0.402 nan 8.360 nan 0.000 0.466 128 A N 0.874 123.711 122.820 0.029 0.000 2.429 128 A HA 0.029 4.350 4.320 0.002 0.000 0.242 128 A C 0.212 177.752 177.584 -0.072 0.000 1.088 128 A CA 0.019 52.021 52.037 -0.059 0.000 0.784 128 A CB 0.152 19.079 19.000 -0.122 0.000 1.038 128 A HN 0.048 nan 8.150 nan 0.000 0.501 129 D N 1.033 121.363 120.400 -0.117 0.000 2.485 129 D HA 0.326 4.967 4.640 0.002 0.000 0.221 129 D C -0.384 175.872 176.300 -0.073 0.000 1.112 129 D CA -0.361 53.590 54.000 -0.081 0.000 0.911 129 D CB -0.131 40.619 40.800 -0.083 0.000 1.019 129 D HN 0.229 nan 8.370 nan 0.000 0.516 130 I N 3.100 123.654 120.570 -0.027 0.000 2.395 130 I HA 0.163 4.334 4.170 0.002 0.000 0.289 130 I C 0.982 177.103 176.117 0.006 0.000 1.023 130 I CA -0.756 60.553 61.300 0.014 0.000 1.350 130 I CB 0.541 38.604 38.000 0.105 0.000 1.409 130 I HN 0.356 nan 8.210 nan 0.000 0.507 131 D N 4.331 124.729 120.400 -0.003 0.000 2.451 131 D HA 0.135 4.776 4.640 0.002 0.000 0.259 131 D C 1.266 177.562 176.300 -0.007 0.000 1.201 131 D CA -0.412 53.581 54.000 -0.012 0.000 1.028 131 D CB 0.552 41.339 40.800 -0.022 0.000 1.095 131 D HN 0.592 nan 8.370 nan 0.000 0.539 132 G N -0.985 107.805 108.800 -0.017 0.000 2.498 132 G HA2 -0.189 3.772 3.960 0.002 0.000 0.219 132 G HA3 -0.189 3.772 3.960 0.002 0.000 0.219 132 G C 0.730 175.608 174.900 -0.037 0.000 1.119 132 G CA 0.391 45.477 45.100 -0.024 0.000 0.766 132 G HN 0.498 nan 8.290 nan 0.000 0.552 133 D N -0.297 120.081 120.400 -0.036 0.000 2.349 133 D HA 0.207 4.848 4.640 0.002 0.000 0.214 133 D C 1.932 178.193 176.300 -0.065 0.000 1.063 133 D CA 0.767 54.737 54.000 -0.051 0.000 0.847 133 D CB 0.347 41.123 40.800 -0.040 0.000 0.933 133 D HN 0.359 nan 8.370 nan 0.000 0.513 134 G N 0.912 109.684 108.800 -0.046 0.000 2.176 134 G HA2 -0.269 3.692 3.960 0.002 0.000 0.232 134 G HA3 -0.269 3.692 3.960 0.002 0.000 0.232 134 G C 0.431 175.336 174.900 0.008 0.000 0.986 134 G CA -0.261 44.810 45.100 -0.049 0.000 0.643 134 G HN 0.267 nan 8.290 nan 0.000 0.522 135 Q N 0.045 119.846 119.800 0.002 0.000 2.293 135 Q HA 0.686 5.027 4.340 0.002 0.000 0.251 135 Q C 0.020 176.023 176.000 0.004 0.000 0.930 135 Q CA -0.127 55.683 55.803 0.011 0.000 0.893 135 Q CB 1.716 30.452 28.738 -0.003 0.000 1.215 135 Q HN 0.467 nan 8.270 nan 0.000 0.425 136 V N 2.493 122.405 119.914 -0.002 0.000 3.049 136 V HA 0.349 4.470 4.120 0.002 0.000 0.309 136 V C -0.899 175.131 176.094 -0.107 0.000 1.148 136 V CA -1.173 61.071 62.300 -0.092 0.000 0.990 136 V CB 2.425 34.154 31.823 -0.156 0.000 1.039 136 V HN 0.872 nan 8.190 nan 0.000 0.430 137 N N 0.958 119.537 118.700 -0.202 0.000 2.406 137 N HA 0.212 4.953 4.740 0.002 0.000 0.251 137 N C 0.854 176.197 175.510 -0.280 0.000 1.069 137 N CA -0.473 52.440 53.050 -0.227 0.000 0.947 137 N CB 0.559 38.906 38.487 -0.233 0.000 1.111 137 N HN 0.772 nan 8.380 nan 0.000 0.497 138 Y N 2.116 122.371 120.300 -0.075 0.000 2.483 138 Y HA 0.030 4.581 4.550 0.001 0.000 0.291 138 Y C 1.321 177.248 175.900 0.044 0.000 1.143 138 Y CA 0.498 58.621 58.100 0.039 0.000 1.289 138 Y CB -0.071 38.476 38.460 0.145 0.000 0.983 138 Y HN 0.478 nan 8.280 nan 0.000 0.556 139 E N 1.375 121.335 120.200 -0.401 0.000 2.333 139 E HA -0.166 4.185 4.350 0.002 0.000 0.198 139 E C 1.521 178.082 176.600 -0.065 0.000 1.007 139 E CA 1.119 57.409 56.400 -0.183 0.000 0.845 139 E CB -0.087 29.444 29.700 -0.282 0.000 0.766 139 E HN 0.788 nan 8.360 nan 0.000 0.507 140 E N -0.671 119.443 120.200 -0.144 0.000 2.216 140 E HA -0.047 4.304 4.350 0.002 0.000 0.192 140 E C 1.670 178.282 176.600 0.019 0.000 0.988 140 E CA 0.381 56.702 56.400 -0.133 0.000 0.834 140 E CB -0.022 29.510 29.700 -0.281 0.000 0.772 140 E HN 0.309 nan 8.360 nan 0.000 0.479 141 F N -0.240 119.737 119.950 0.045 0.000 2.219 141 F HA -0.112 4.416 4.527 0.001 0.000 0.294 141 F C 2.472 178.307 175.800 0.059 0.000 1.086 141 F CA 0.063 58.097 58.000 0.056 0.000 1.330 141 F CB -0.019 39.032 39.000 0.085 0.000 1.047 141 F HN -0.053 nan 8.300 nan 0.000 0.495 142 V N 0.441 120.527 119.914 0.287 0.000 2.407 142 V HA -0.274 3.847 4.120 0.002 0.000 0.248 142 V C 2.310 178.479 176.094 0.126 0.000 1.055 142 V CA 2.156 64.568 62.300 0.187 0.000 1.049 142 V CB -0.398 31.538 31.823 0.189 0.000 0.662 142 V HN 0.457 nan 8.190 nan 0.000 0.455 143 Q N -0.303 119.560 119.800 0.105 0.000 2.020 143 Q HA -0.245 4.096 4.340 0.002 0.000 0.202 143 Q C 2.181 178.223 176.000 0.069 0.000 0.982 143 Q CA 2.700 58.541 55.803 0.064 0.000 0.838 143 Q CB -0.362 28.395 28.738 0.033 0.000 0.899 143 Q HN 0.699 nan 8.270 nan 0.000 0.423 144 M N -0.326 119.331 119.600 0.095 0.000 2.267 144 M HA -0.151 4.330 4.480 0.002 0.000 0.263 144 M C 2.078 178.421 176.300 0.072 0.000 1.063 144 M CA 1.298 56.652 55.300 0.089 0.000 1.090 144 M CB -0.088 32.594 32.600 0.137 0.000 1.392 144 M HN 0.251 nan 8.290 nan 0.000 0.422 145 M N -0.759 118.888 119.600 0.078 0.000 2.509 145 M HA 0.049 4.530 4.480 0.002 0.000 0.250 145 M C 0.923 177.250 176.300 0.044 0.000 1.132 145 M CA 0.497 55.829 55.300 0.052 0.000 1.080 145 M CB -0.041 32.589 32.600 0.050 0.000 1.408 145 M HN 0.263 nan 8.290 nan 0.000 0.484 146 T N 0.000 114.583 114.554 0.049 0.000 3.816 146 T HA 0.000 4.351 4.350 0.002 0.000 0.228 146 T CA 0.000 62.124 62.100 0.040 0.000 1.349 146 T CB 0.000 68.895 68.868 0.045 0.000 0.612 146 T HN 0.000 nan 8.240 nan 0.000 0.658