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 3lap_1_A DATA FIRST_RESID 16 DATA SEQUENCE ANRAGRQARI VAILSSAQVR SQNELAALLA AEGIEVTQAT LSRDLEELGA DATA SEQUENCE VKLRGADGGT GIYVVPEXXX XXXGVSGGTD RMARLLGELL VSTDDSGNLA DATA SEQUENCE VLRTPPGAAH YLASAIDRAA LPQVVGTIAG DDTILVVARE PTTGAQLAGM DATA SEQUENCE FENLR 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 16 A HA 0.000 nan 4.320 nan 0.000 0.244 16 A C 0.000 177.582 177.584 -0.003 0.000 1.274 16 A CA 0.000 52.035 52.037 -0.002 0.000 0.836 16 A CB 0.000 18.998 19.000 -0.003 0.000 0.831 17 N N -0.677 118.021 118.700 -0.004 0.000 2.725 17 N HA 0.467 5.206 4.740 -0.001 0.000 0.312 17 N C 1.269 176.776 175.510 -0.005 0.000 1.295 17 N CA -0.589 52.458 53.050 -0.004 0.000 0.914 17 N CB 0.705 39.190 38.487 -0.004 0.000 1.177 17 N HN 0.685 nan 8.380 nan 0.000 0.601 18 R N 0.242 120.738 120.500 -0.006 0.000 2.094 18 R HA -0.156 4.183 4.340 -0.001 0.000 0.239 18 R C 1.731 178.027 176.300 -0.007 0.000 1.137 18 R CA 2.177 58.273 56.100 -0.007 0.000 0.943 18 R CB -0.500 29.796 30.300 -0.006 0.000 0.850 18 R HN 0.644 nan 8.270 nan 0.000 0.433 19 A N -0.223 122.594 122.820 -0.005 0.000 1.898 19 A HA -0.053 4.267 4.320 -0.001 0.000 0.216 19 A C 2.310 179.892 177.584 -0.004 0.000 1.181 19 A CA 1.690 53.725 52.037 -0.004 0.000 0.620 19 A CB -1.105 17.894 19.000 -0.003 0.000 0.819 19 A HN 0.568 nan 8.150 nan 0.000 0.442 20 G N -0.567 108.231 108.800 -0.004 0.000 2.433 20 G HA2 -0.266 3.693 3.960 -0.001 0.000 0.216 20 G HA3 -0.266 3.693 3.960 -0.001 0.000 0.216 20 G C 1.741 176.639 174.900 -0.004 0.000 1.186 20 G CA 1.058 46.156 45.100 -0.004 0.000 0.779 20 G HN 0.554 nan 8.290 nan 0.000 0.543 21 R N 0.142 120.639 120.500 -0.006 0.000 2.103 21 R HA -0.128 4.212 4.340 -0.001 0.000 0.242 21 R C 2.673 178.966 176.300 -0.010 0.000 1.142 21 R CA 1.907 58.002 56.100 -0.008 0.000 0.960 21 R CB -0.292 30.002 30.300 -0.010 0.000 0.858 21 R HN 0.458 nan 8.270 nan 0.000 0.439 22 Q N -0.675 119.119 119.800 -0.011 0.000 2.167 22 Q HA -0.085 4.255 4.340 -0.001 0.000 0.202 22 Q C 2.092 178.088 176.000 -0.007 0.000 0.970 22 Q CA 1.316 57.112 55.803 -0.012 0.000 0.855 22 Q CB -0.000 28.731 28.738 -0.011 0.000 0.911 22 Q HN 0.450 nan 8.270 nan 0.000 0.438 23 A N 1.519 124.337 122.820 -0.004 0.000 1.877 23 A HA -0.198 4.121 4.320 -0.001 0.000 0.216 23 A C 1.997 179.581 177.584 0.001 0.000 1.186 23 A CA 1.129 53.166 52.037 -0.001 0.000 0.620 23 A CB -0.335 18.665 19.000 -0.000 0.000 0.822 23 A HN 0.184 nan 8.150 nan 0.000 0.443 24 R N -0.155 120.345 120.500 -0.000 0.000 2.091 24 R HA -0.102 4.237 4.340 -0.001 0.000 0.238 24 R C 1.999 178.300 176.300 0.002 0.000 1.136 24 R CA 1.550 57.651 56.100 0.002 0.000 0.959 24 R CB -0.987 29.314 30.300 0.002 0.000 0.856 24 R HN 0.613 nan 8.270 nan 0.000 0.437 25 I N 0.800 121.366 120.570 -0.006 0.000 2.226 25 I HA -0.244 3.925 4.170 -0.001 0.000 0.245 25 I C 2.427 178.542 176.117 -0.003 0.000 1.100 25 I CA 1.103 62.395 61.300 -0.013 0.000 1.374 25 I CB -0.289 37.693 38.000 -0.030 0.000 1.057 25 I HN -0.105 nan 8.210 nan 0.000 0.413 26 V N 1.021 120.935 119.914 0.001 0.000 2.332 26 V HA -0.324 3.795 4.120 -0.001 0.000 0.248 26 V C 2.700 178.803 176.094 0.014 0.000 1.055 26 V CA 2.069 64.374 62.300 0.009 0.000 1.038 26 V CB -1.047 30.781 31.823 0.009 0.000 0.651 26 V HN 0.509 nan 8.190 nan 0.000 0.450 27 A N -0.200 122.628 122.820 0.013 0.000 1.877 27 A HA -0.183 4.137 4.320 -0.001 0.000 0.216 27 A C 2.197 179.794 177.584 0.022 0.000 1.186 27 A CA 1.970 54.017 52.037 0.017 0.000 0.620 27 A CB -0.561 18.448 19.000 0.016 0.000 0.822 27 A HN 0.492 nan 8.150 nan 0.000 0.443 28 I N -0.192 120.390 120.570 0.020 0.000 2.208 28 I HA -0.268 3.901 4.170 -0.001 0.000 0.245 28 I C 2.224 178.358 176.117 0.028 0.000 1.097 28 I CA 1.204 62.519 61.300 0.025 0.000 1.363 28 I CB -0.259 37.751 38.000 0.018 0.000 1.051 28 I HN 0.296 nan 8.210 nan 0.000 0.413 29 L N 0.169 121.409 121.223 0.027 0.000 2.275 29 L HA -0.152 4.187 4.340 -0.001 0.000 0.215 29 L C 2.614 179.509 176.870 0.041 0.000 1.119 29 L CA 1.353 56.218 54.840 0.041 0.000 0.790 29 L CB -0.603 41.486 42.059 0.049 0.000 0.919 29 L HN 0.377 nan 8.230 nan 0.000 0.443 30 S N -1.501 114.218 115.700 0.032 0.000 2.446 30 S HA -0.074 4.395 4.470 -0.001 0.000 0.225 30 S C 1.936 176.553 174.600 0.028 0.000 1.016 30 S CA 0.605 58.822 58.200 0.029 0.000 0.943 30 S CB -0.078 63.137 63.200 0.025 0.000 0.786 30 S HN 0.464 nan 8.310 nan 0.000 0.508 31 S N 0.673 116.391 115.700 0.030 0.000 2.511 31 S HA 0.683 5.153 4.470 -0.001 0.000 0.214 31 S C 0.530 175.148 174.600 0.030 0.000 0.997 31 S CA -0.052 58.166 58.200 0.030 0.000 0.908 31 S CB 0.036 63.257 63.200 0.035 0.000 0.803 31 S HN 0.783 nan 8.310 nan 0.000 0.504 32 A N 0.830 123.669 122.820 0.032 0.000 2.387 32 A HA 0.809 5.128 4.320 -0.001 0.000 0.303 32 A C -1.260 176.345 177.584 0.036 0.000 1.145 32 A CA -0.934 51.121 52.037 0.031 0.000 0.801 32 A CB 1.070 20.089 19.000 0.032 0.000 1.342 32 A HN 0.249 nan 8.150 nan 0.000 0.440 33 Q N 0.540 120.360 119.800 0.033 0.000 2.466 33 Q HA 0.485 4.824 4.340 -0.001 0.000 0.242 33 Q C -1.095 174.937 176.000 0.053 0.000 1.046 33 Q CA -0.137 55.689 55.803 0.038 0.000 0.841 33 Q CB 1.449 30.200 28.738 0.022 0.000 1.193 33 Q HN 0.363 nan 8.270 nan 0.000 0.508 34 V N 3.308 123.274 119.914 0.088 0.000 2.364 34 V HA 0.250 4.369 4.120 -0.001 0.000 0.272 34 V C 0.765 176.970 176.094 0.184 0.000 1.036 34 V CA -0.426 61.950 62.300 0.126 0.000 0.880 34 V CB 1.276 33.180 31.823 0.135 0.000 0.991 34 V HN 0.670 nan 8.190 nan 0.000 0.460 35 R N 2.225 122.804 120.500 0.132 0.000 2.254 35 R HA 0.190 4.529 4.340 -0.001 0.000 0.195 35 R C 0.621 177.023 176.300 0.170 0.000 0.957 35 R CA 0.529 56.687 56.100 0.097 0.000 1.024 35 R CB 0.466 30.793 30.300 0.044 0.000 0.952 35 R HN 0.850 nan 8.270 nan 0.000 0.484 36 S N -2.156 113.682 115.700 0.229 0.000 2.588 36 S HA 0.186 4.655 4.470 -0.001 0.000 0.269 36 S C 0.163 174.838 174.600 0.126 0.000 1.157 36 S CA -0.977 57.361 58.200 0.231 0.000 0.824 36 S CB 1.650 64.917 63.200 0.112 0.000 1.126 36 S HN 0.011 nan 8.310 nan 0.000 0.464 37 Q N 0.636 120.472 119.800 0.061 0.000 2.230 37 Q HA -0.091 4.248 4.340 -0.001 0.000 0.202 37 Q C 1.753 177.738 176.000 -0.026 0.000 0.963 37 Q CA 1.546 57.312 55.803 -0.061 0.000 0.866 37 Q CB -0.381 28.316 28.738 -0.069 0.000 0.931 37 Q HN 0.806 nan 8.270 nan 0.000 0.452 38 N N 1.298 120.003 118.700 0.008 0.000 2.104 38 N HA -0.216 4.523 4.740 -0.001 0.000 0.190 38 N C 1.397 176.911 175.510 0.007 0.000 1.024 38 N CA 1.586 54.641 53.050 0.008 0.000 0.853 38 N CB 0.071 38.568 38.487 0.017 0.000 1.008 38 N HN 0.210 nan 8.380 nan 0.000 0.424 39 E N -0.685 119.527 120.200 0.019 0.000 2.077 39 E HA -0.155 4.194 4.350 -0.001 0.000 0.193 39 E C 1.800 178.404 176.600 0.007 0.000 0.989 39 E CA 0.847 57.258 56.400 0.019 0.000 0.800 39 E CB -0.168 29.554 29.700 0.037 0.000 0.746 39 E HN 0.326 nan 8.360 nan 0.000 0.452 40 L N 0.913 122.130 121.223 -0.011 0.000 2.083 40 L HA -0.115 4.224 4.340 -0.001 0.000 0.209 40 L C 2.155 179.010 176.870 -0.025 0.000 1.083 40 L CA 1.921 56.741 54.840 -0.033 0.000 0.752 40 L CB -0.598 41.405 42.059 -0.094 0.000 0.899 40 L HN 0.026 nan 8.230 nan 0.000 0.433 41 A N -0.589 122.217 122.820 -0.024 0.000 1.933 41 A HA -0.090 4.229 4.320 -0.001 0.000 0.218 41 A C 2.440 180.022 177.584 -0.003 0.000 1.175 41 A CA 1.754 53.782 52.037 -0.015 0.000 0.628 41 A CB -1.060 17.932 19.000 -0.014 0.000 0.814 41 A HN 0.566 nan 8.150 nan 0.000 0.444 42 A N -0.381 122.439 122.820 0.000 0.000 1.898 42 A HA 0.032 4.351 4.320 -0.001 0.000 0.216 42 A C 2.136 179.727 177.584 0.011 0.000 1.181 42 A CA 1.371 53.411 52.037 0.005 0.000 0.620 42 A CB -0.576 18.426 19.000 0.003 0.000 0.819 42 A HN 0.444 nan 8.150 nan 0.000 0.442 43 L N -0.643 120.587 121.223 0.012 0.000 2.079 43 L HA -0.185 4.155 4.340 -0.001 0.000 0.210 43 L C 2.524 179.411 176.870 0.028 0.000 1.081 43 L CA 1.089 55.943 54.840 0.023 0.000 0.752 43 L CB -0.421 41.651 42.059 0.021 0.000 0.896 43 L HN 0.368 nan 8.230 nan 0.000 0.433 44 L N -0.942 120.290 121.223 0.014 0.000 2.109 44 L HA -0.139 4.200 4.340 -0.001 0.000 0.207 44 L C 2.781 179.663 176.870 0.020 0.000 1.086 44 L CA 0.986 55.834 54.840 0.013 0.000 0.760 44 L CB -0.611 41.447 42.059 -0.001 0.000 0.910 44 L HN 0.224 nan 8.230 nan 0.000 0.437 45 A N -0.044 122.787 122.820 0.018 0.000 1.972 45 A HA -0.133 4.186 4.320 -0.001 0.000 0.219 45 A C 2.494 180.100 177.584 0.036 0.000 1.169 45 A CA 1.474 53.523 52.037 0.021 0.000 0.635 45 A CB -0.592 18.417 19.000 0.015 0.000 0.810 45 A HN 0.392 nan 8.150 nan 0.000 0.446 46 A N 0.706 123.555 122.820 0.049 0.000 2.019 46 A HA -0.133 4.186 4.320 -0.001 0.000 0.219 46 A C 1.546 179.194 177.584 0.106 0.000 1.164 46 A CA 1.439 53.528 52.037 0.086 0.000 0.644 46 A CB -0.457 18.603 19.000 0.100 0.000 0.805 46 A HN 0.758 nan 8.150 nan 0.000 0.449 47 E N -1.663 118.580 120.200 0.072 0.000 2.499 47 E HA 0.436 4.785 4.350 -0.001 0.000 0.207 47 E C 0.792 177.410 176.600 0.030 0.000 1.034 47 E CA 0.116 56.546 56.400 0.050 0.000 1.098 47 E CB -0.355 29.367 29.700 0.036 0.000 1.148 47 E HN 0.617 nan 8.360 nan 0.000 0.447 48 G N 1.404 110.223 108.800 0.031 0.000 2.205 48 G HA2 -0.312 3.647 3.960 -0.001 0.000 0.261 48 G HA3 -0.312 3.647 3.960 -0.001 0.000 0.261 48 G C 0.218 175.126 174.900 0.014 0.000 0.980 48 G CA 0.091 45.204 45.100 0.021 0.000 0.632 48 G HN 0.400 nan 8.290 nan 0.000 0.533 49 I N 1.940 122.518 120.570 0.013 0.000 2.312 49 I HA 0.304 4.473 4.170 -0.001 0.000 0.291 49 I C 0.007 176.127 176.117 0.005 0.000 1.031 49 I CA -0.156 61.148 61.300 0.006 0.000 1.293 49 I CB 0.880 38.882 38.000 0.004 0.000 1.403 49 I HN 0.083 nan 8.210 nan 0.000 0.484 50 E N 7.496 127.697 120.200 0.003 0.000 2.114 50 E HA 0.483 4.832 4.350 -0.001 0.000 0.266 50 E C -0.904 175.694 176.600 -0.003 0.000 0.896 50 E CA -0.471 55.930 56.400 0.001 0.000 0.750 50 E CB 2.207 31.909 29.700 0.003 0.000 1.121 50 E HN 0.434 nan 8.360 nan 0.000 0.413 51 V N -0.470 119.441 119.914 -0.006 0.000 3.160 51 V HA 0.639 4.758 4.120 -0.001 0.000 0.310 51 V C 0.230 176.318 176.094 -0.010 0.000 1.181 51 V CA -1.016 61.279 62.300 -0.009 0.000 1.047 51 V CB 1.547 33.362 31.823 -0.013 0.000 1.068 51 V HN 0.650 nan 8.190 nan 0.000 0.441 52 T N -1.481 113.067 114.554 -0.010 0.000 2.824 52 T HA 0.266 4.616 4.350 -0.001 0.000 0.277 52 T C 0.876 175.567 174.700 -0.016 0.000 0.975 52 T CA 0.256 62.349 62.100 -0.010 0.000 0.966 52 T CB 1.324 70.188 68.868 -0.007 0.000 1.054 52 T HN 0.917 nan 8.240 nan 0.000 0.533 53 Q N 0.308 120.100 119.800 -0.014 0.000 2.135 53 Q HA -0.170 4.169 4.340 -0.001 0.000 0.204 53 Q C 2.329 178.318 176.000 -0.018 0.000 0.981 53 Q CA 2.082 57.875 55.803 -0.018 0.000 0.856 53 Q CB -0.952 27.781 28.738 -0.008 0.000 0.902 53 Q HN 0.895 nan 8.270 nan 0.000 0.425 54 A N 0.149 122.962 122.820 -0.012 0.000 1.883 54 A HA -0.185 4.135 4.320 -0.001 0.000 0.217 54 A C 2.313 179.888 177.584 -0.015 0.000 1.186 54 A CA 2.192 54.223 52.037 -0.010 0.000 0.624 54 A CB -1.068 17.928 19.000 -0.005 0.000 0.822 54 A HN 0.514 nan 8.150 nan 0.000 0.444 55 T N 0.570 115.114 114.554 -0.017 0.000 2.746 55 T HA -0.099 4.250 4.350 -0.001 0.000 0.267 55 T C 1.792 176.473 174.700 -0.032 0.000 1.039 55 T CA 1.494 63.581 62.100 -0.020 0.000 1.142 55 T CB -0.403 68.454 68.868 -0.018 0.000 0.866 55 T HN 0.376 nan 8.240 nan 0.000 0.444 56 L N 0.830 122.027 121.223 -0.043 0.000 2.083 56 L HA -0.097 4.242 4.340 -0.001 0.000 0.209 56 L C 2.891 179.712 176.870 -0.082 0.000 1.083 56 L CA 1.057 55.854 54.840 -0.072 0.000 0.752 56 L CB -0.692 41.313 42.059 -0.089 0.000 0.899 56 L HN 0.295 nan 8.230 nan 0.000 0.433 57 S N 0.206 115.873 115.700 -0.055 0.000 2.359 57 S HA -0.222 4.247 4.470 -0.001 0.000 0.224 57 S C 2.141 176.725 174.600 -0.027 0.000 1.035 57 S CA 1.517 59.696 58.200 -0.036 0.000 1.018 57 S CB -0.062 63.133 63.200 -0.010 0.000 0.876 57 S HN 0.348 nan 8.310 nan 0.000 0.448 58 R N 0.658 121.145 120.500 -0.022 0.000 2.075 58 R HA -0.014 4.325 4.340 -0.001 0.000 0.232 58 R C 2.111 178.400 176.300 -0.019 0.000 1.126 58 R CA 1.571 57.663 56.100 -0.014 0.000 0.963 58 R CB -0.418 29.876 30.300 -0.011 0.000 0.858 58 R HN 0.417 nan 8.270 nan 0.000 0.435 59 D N 0.826 121.207 120.400 -0.032 0.000 2.104 59 D HA -0.155 4.485 4.640 -0.001 0.000 0.194 59 D C 1.926 178.204 176.300 -0.037 0.000 0.994 59 D CA 1.226 55.205 54.000 -0.034 0.000 0.830 59 D CB -0.105 40.668 40.800 -0.046 0.000 0.959 59 D HN 0.181 nan 8.370 nan 0.000 0.452 60 L N 0.625 121.812 121.223 -0.059 0.000 2.156 60 L HA -0.084 4.255 4.340 -0.001 0.000 0.208 60 L C 2.448 179.317 176.870 -0.001 0.000 1.095 60 L CA 0.790 55.596 54.840 -0.056 0.000 0.770 60 L CB -0.244 41.730 42.059 -0.142 0.000 0.914 60 L HN 0.027 nan 8.230 nan 0.000 0.439 61 E N 0.607 120.809 120.200 0.003 0.000 2.047 61 E HA -0.291 4.058 4.350 -0.001 0.000 0.191 61 E C 2.050 178.657 176.600 0.012 0.000 0.987 61 E CA 1.370 57.780 56.400 0.017 0.000 0.799 61 E CB 0.064 29.773 29.700 0.015 0.000 0.752 61 E HN 0.474 nan 8.360 nan 0.000 0.449 62 E N -0.124 120.078 120.200 0.003 0.000 2.153 62 E HA -0.190 4.160 4.350 -0.001 0.000 0.194 62 E C 1.951 178.554 176.600 0.005 0.000 0.988 62 E CA 0.617 57.018 56.400 0.003 0.000 0.811 62 E CB 0.089 29.788 29.700 -0.002 0.000 0.746 62 E HN 0.203 nan 8.360 nan 0.000 0.466 63 L N -0.011 121.215 121.223 0.004 0.000 2.376 63 L HA 0.075 4.414 4.340 -0.001 0.000 0.219 63 L C 1.674 178.555 176.870 0.018 0.000 1.133 63 L CA 1.719 56.564 54.840 0.008 0.000 0.816 63 L CB -0.736 41.325 42.059 0.003 0.000 0.933 63 L HN 0.419 nan 8.230 nan 0.000 0.449 64 G N -0.945 107.869 108.800 0.024 0.000 2.147 64 G HA2 -0.245 3.714 3.960 -0.001 0.000 0.244 64 G HA3 -0.245 3.714 3.960 -0.001 0.000 0.244 64 G C 0.587 175.517 174.900 0.049 0.000 1.005 64 G CA 0.328 45.447 45.100 0.032 0.000 0.713 64 G HN 0.726 nan 8.290 nan 0.000 0.515 65 A N -0.578 122.282 122.820 0.066 0.000 2.440 65 A HA 0.735 5.054 4.320 -0.001 0.000 0.251 65 A C 0.740 178.419 177.584 0.158 0.000 1.089 65 A CA 0.429 52.534 52.037 0.114 0.000 0.779 65 A CB 0.811 19.886 19.000 0.125 0.000 1.022 65 A HN 1.910 nan 8.150 nan 0.000 0.492 66 V N 0.176 120.170 119.914 0.133 0.000 2.769 66 V HA 0.599 4.719 4.120 -0.001 0.000 0.312 66 V C -0.137 175.938 176.094 -0.031 0.000 1.061 66 V CA -1.119 61.222 62.300 0.069 0.000 0.931 66 V CB 1.630 33.466 31.823 0.021 0.000 1.010 66 V HN 0.830 nan 8.190 nan 0.000 0.433 67 K N 3.641 123.916 120.400 -0.209 0.000 2.219 67 K HA 0.456 4.776 4.320 -0.001 0.000 0.280 67 K C -0.855 175.615 176.600 -0.217 0.000 1.104 67 K CA -0.356 55.657 56.287 -0.456 0.000 0.925 67 K CB 0.429 32.549 32.500 -0.633 0.000 1.261 67 K HN 0.798 nan 8.250 nan 0.000 0.445 68 L N 5.360 126.492 121.223 -0.151 0.000 2.325 68 L HA 0.508 4.848 4.340 -0.001 0.000 0.279 68 L C -0.367 176.460 176.870 -0.073 0.000 1.054 68 L CA -0.507 54.284 54.840 -0.081 0.000 0.804 68 L CB 0.918 42.950 42.059 -0.044 0.000 1.200 68 L HN 0.745 nan 8.230 nan 0.000 0.436 69 R N 2.523 122.991 120.500 -0.054 0.000 2.680 69 R HA 0.650 4.989 4.340 -0.001 0.000 0.269 69 R C -0.738 175.544 176.300 -0.029 0.000 1.026 69 R CA -0.765 55.310 56.100 -0.042 0.000 0.889 69 R CB 1.190 31.462 30.300 -0.048 0.000 1.241 69 R HN 0.574 nan 8.270 nan 0.000 0.463 70 G N 0.494 109.280 108.800 -0.023 0.000 2.543 70 G HA2 0.553 4.512 3.960 -0.001 0.000 0.267 70 G HA3 0.553 4.512 3.960 -0.001 0.000 0.267 70 G C -0.624 174.267 174.900 -0.016 0.000 1.406 70 G CA -0.617 44.473 45.100 -0.017 0.000 1.048 70 G HN 0.758 nan 8.290 nan 0.000 0.548 71 A N -0.405 122.407 122.820 -0.013 0.000 2.450 71 A HA 0.464 4.784 4.320 -0.001 0.000 0.255 71 A C 0.248 177.825 177.584 -0.011 0.000 1.096 71 A CA 0.200 52.230 52.037 -0.012 0.000 0.778 71 A CB -0.140 18.855 19.000 -0.009 0.000 1.031 71 A HN 0.767 nan 8.150 nan 0.000 0.494 72 D N 1.295 121.688 120.400 -0.012 0.000 2.689 72 D HA -0.168 4.471 4.640 -0.001 0.000 0.237 72 D C 0.790 177.082 176.300 -0.013 0.000 1.148 72 D CA 1.467 55.460 54.000 -0.011 0.000 0.656 72 D CB -1.316 39.478 40.800 -0.009 0.000 1.050 72 D HN 0.893 nan 8.370 nan 0.000 0.426 73 G N -0.644 108.146 108.800 -0.017 0.000 3.393 73 G HA2 0.472 4.431 3.960 -0.001 0.000 0.255 73 G HA3 0.472 4.431 3.960 -0.001 0.000 0.255 73 G C 1.080 175.967 174.900 -0.023 0.000 1.097 73 G CA 0.923 46.012 45.100 -0.019 0.000 0.780 73 G HN 0.778 nan 8.290 nan 0.000 0.540 74 G N 0.250 109.038 108.800 -0.021 0.000 2.539 74 G HA2 -0.283 3.676 3.960 -0.001 0.000 0.256 74 G HA3 -0.283 3.676 3.960 -0.001 0.000 0.256 74 G C 0.911 175.792 174.900 -0.032 0.000 1.233 74 G CA 0.432 45.518 45.100 -0.023 0.000 0.936 74 G HN 0.377 nan 8.290 nan 0.000 0.571 75 T N 1.586 116.118 114.554 -0.036 0.000 3.057 75 T HA 0.484 4.833 4.350 -0.001 0.000 0.254 75 T C 1.298 175.950 174.700 -0.080 0.000 1.094 75 T CA 2.080 64.151 62.100 -0.048 0.000 1.088 75 T CB -0.477 68.369 68.868 -0.036 0.000 0.934 75 T HN 2.486 nan 8.240 nan 0.000 0.497 76 G N 1.624 110.376 108.800 -0.079 0.000 2.629 76 G HA2 0.007 3.966 3.960 -0.001 0.000 0.686 76 G HA3 0.007 3.966 3.960 -0.001 0.000 0.686 76 G C -0.911 173.908 174.900 -0.135 0.000 1.232 76 G CA -0.590 44.442 45.100 -0.114 0.000 0.803 76 G HN 0.625 nan 8.290 nan 0.000 0.638 77 I N -2.120 118.373 120.570 -0.129 0.000 2.785 77 I HA 0.756 4.925 4.170 -0.001 0.000 0.302 77 I C -0.450 175.593 176.117 -0.124 0.000 1.069 77 I CA -1.686 59.557 61.300 -0.094 0.000 1.045 77 I CB 1.951 39.947 38.000 -0.007 0.000 1.236 77 I HN 0.506 nan 8.210 nan 0.000 0.429 78 Y N 3.936 124.238 120.300 0.003 0.000 2.377 78 Y HA 0.476 5.025 4.550 -0.001 0.000 0.330 78 Y C 0.545 176.447 175.900 0.004 0.000 1.108 78 Y CA -0.043 58.059 58.100 0.004 0.000 1.308 78 Y CB 1.343 39.805 38.460 0.004 0.000 1.216 78 Y HN 0.524 nan 8.280 nan 0.000 0.518 79 V N 2.606 122.609 119.914 0.149 0.000 3.007 79 V HA 0.825 4.945 4.120 -0.001 0.000 0.311 79 V C -1.144 175.001 176.094 0.086 0.000 1.120 79 V CA -1.083 61.273 62.300 0.093 0.000 0.980 79 V CB 1.659 33.511 31.823 0.048 0.000 1.033 79 V HN 0.570 nan 8.190 nan 0.000 0.429 80 V N 2.062 122.012 119.914 0.061 0.000 2.435 80 V HA 0.781 4.900 4.120 -0.001 0.000 0.290 80 V C -2.192 173.921 176.094 0.033 0.000 1.030 80 V CA -1.793 60.535 62.300 0.047 0.000 0.881 80 V CB 0.771 32.617 31.823 0.037 0.000 0.983 80 V HN 1.004 nan 8.190 nan 0.000 0.445 81 P HA 0.148 nan 4.420 nan 0.000 0.264 81 P C 0.024 177.334 177.300 0.017 0.000 1.173 81 P CA 0.758 63.870 63.100 0.020 0.000 0.761 81 P CB 0.093 31.804 31.700 0.018 0.000 0.794 90 V N 1.211 121.126 119.914 0.001 0.000 2.612 90 V HA 0.649 4.768 4.120 -0.001 0.000 0.301 90 V C 0.887 176.980 176.094 -0.001 0.000 1.046 90 V CA -0.475 61.825 62.300 0.001 0.000 0.946 90 V CB 1.544 33.369 31.823 0.003 0.000 1.003 90 V HN 0.679 nan 8.190 nan 0.000 0.459 91 S N 2.555 118.254 115.700 -0.001 0.000 2.563 91 S HA 0.320 4.790 4.470 -0.001 0.000 0.294 91 S C 1.332 175.930 174.600 -0.003 0.000 1.279 91 S CA 0.934 59.133 58.200 -0.003 0.000 1.069 91 S CB -0.021 63.178 63.200 -0.002 0.000 0.828 91 S HN 1.827 nan 8.310 nan 0.000 0.497 92 G N 3.457 112.255 108.800 -0.004 0.000 2.175 92 G HA2 -0.296 3.663 3.960 -0.001 0.000 0.265 92 G HA3 -0.296 3.663 3.960 -0.001 0.000 0.265 92 G C 1.069 175.966 174.900 -0.005 0.000 0.979 92 G CA 0.755 45.852 45.100 -0.004 0.000 0.663 92 G HN 1.196 nan 8.290 nan 0.000 0.533 93 G N 0.335 109.132 108.800 -0.005 0.000 2.529 93 G HA2 -0.154 3.805 3.960 -0.001 0.000 0.219 93 G HA3 -0.154 3.805 3.960 -0.001 0.000 0.219 93 G C 1.962 176.859 174.900 -0.005 0.000 1.177 93 G CA 2.679 47.776 45.100 -0.004 0.000 0.773 93 G HN 1.608 nan 8.290 nan 0.000 0.573 94 T N -2.034 112.516 114.554 -0.007 0.000 2.995 94 T HA -0.024 4.325 4.350 -0.001 0.000 0.269 94 T C 1.862 176.561 174.700 -0.003 0.000 1.091 94 T CA 1.733 63.830 62.100 -0.005 0.000 1.128 94 T CB -0.113 68.745 68.868 -0.018 0.000 0.891 94 T HN 0.248 nan 8.240 nan 0.000 0.492 95 D N 1.020 121.417 120.400 -0.005 0.000 2.123 95 D HA -0.018 4.621 4.640 -0.001 0.000 0.200 95 D C 2.364 178.661 176.300 -0.005 0.000 0.976 95 D CA 0.724 54.722 54.000 -0.004 0.000 0.831 95 D CB -0.204 40.594 40.800 -0.004 0.000 0.974 95 D HN 0.410 nan 8.370 nan 0.000 0.469 96 R N 0.006 120.500 120.500 -0.010 0.000 2.103 96 R HA -0.189 4.150 4.340 -0.001 0.000 0.242 96 R C 2.310 178.589 176.300 -0.036 0.000 1.142 96 R CA 1.641 57.728 56.100 -0.021 0.000 0.960 96 R CB -0.338 29.949 30.300 -0.022 0.000 0.858 96 R HN 0.304 nan 8.270 nan 0.000 0.439 97 M N -0.082 119.505 119.600 -0.022 0.000 2.099 97 M HA -0.092 4.387 4.480 -0.001 0.000 0.262 97 M C 2.156 178.461 176.300 0.008 0.000 1.067 97 M CA 2.150 57.443 55.300 -0.013 0.000 1.124 97 M CB -0.208 32.413 32.600 0.035 0.000 1.353 97 M HN 0.264 nan 8.290 nan 0.000 0.410 98 A N 0.674 123.507 122.820 0.021 0.000 1.978 98 A HA -0.208 4.111 4.320 -0.001 0.000 0.220 98 A C 2.229 179.821 177.584 0.014 0.000 1.170 98 A CA 1.874 53.928 52.037 0.029 0.000 0.636 98 A CB -0.879 18.132 19.000 0.019 0.000 0.810 98 A HN 0.660 nan 8.150 nan 0.000 0.448 99 R N -0.536 119.965 120.500 0.001 0.000 2.103 99 R HA -0.104 4.235 4.340 -0.001 0.000 0.242 99 R C 1.726 178.024 176.300 -0.004 0.000 1.142 99 R CA 1.693 57.793 56.100 -0.000 0.000 0.960 99 R CB -0.349 29.948 30.300 -0.004 0.000 0.858 99 R HN 0.571 nan 8.270 nan 0.000 0.439 100 L N 0.491 121.698 121.223 -0.026 0.000 2.418 100 L HA -0.049 4.290 4.340 -0.001 0.000 0.218 100 L C 2.030 178.888 176.870 -0.019 0.000 1.125 100 L CA 0.232 55.050 54.840 -0.037 0.000 0.835 100 L CB -0.129 41.856 42.059 -0.123 0.000 0.953 100 L HN 0.227 nan 8.230 nan 0.000 0.454 101 L N -0.278 120.942 121.223 -0.005 0.000 2.093 101 L HA -0.092 4.247 4.340 -0.001 0.000 0.208 101 L C 2.700 179.574 176.870 0.006 0.000 1.085 101 L CA 1.324 56.166 54.840 0.003 0.000 0.755 101 L CB -1.164 40.918 42.059 0.038 0.000 0.904 101 L HN 0.306 nan 8.230 nan 0.000 0.435 102 G N 0.124 108.931 108.800 0.012 0.000 2.440 102 G HA2 -0.231 3.728 3.960 -0.001 0.000 0.218 102 G HA3 -0.231 3.728 3.960 -0.001 0.000 0.218 102 G C 1.428 176.336 174.900 0.012 0.000 1.154 102 G CA 0.768 45.876 45.100 0.013 0.000 0.767 102 G HN 0.485 nan 8.290 nan 0.000 0.552 103 E N -0.046 120.164 120.200 0.016 0.000 2.033 103 E HA 0.082 4.431 4.350 -0.001 0.000 0.189 103 E C 2.319 178.931 176.600 0.019 0.000 0.979 103 E CA 0.584 56.999 56.400 0.024 0.000 0.802 103 E CB -0.134 29.591 29.700 0.042 0.000 0.763 103 E HN 0.385 nan 8.360 nan 0.000 0.449 104 L N 0.533 121.762 121.223 0.010 0.000 2.638 104 L HA 0.228 4.567 4.340 -0.001 0.000 0.232 104 L C 0.810 177.666 176.870 -0.023 0.000 1.099 104 L CA -0.200 54.643 54.840 0.005 0.000 0.883 104 L CB 0.581 42.646 42.059 0.010 0.000 1.136 104 L HN 0.102 nan 8.230 nan 0.000 0.492 105 L N 1.166 122.371 121.223 -0.030 0.000 2.282 105 L HA 0.158 4.497 4.340 -0.001 0.000 0.287 105 L C 1.015 177.868 176.870 -0.030 0.000 1.075 105 L CA -0.194 54.616 54.840 -0.049 0.000 0.839 105 L CB 1.586 43.618 42.059 -0.045 0.000 1.219 105 L HN -0.067 nan 8.230 nan 0.000 0.434 106 V N 2.870 122.764 119.914 -0.033 0.000 2.346 106 V HA -0.047 4.073 4.120 -0.001 0.000 0.244 106 V C 0.953 177.035 176.094 -0.021 0.000 1.037 106 V CA 1.393 63.680 62.300 -0.021 0.000 1.029 106 V CB 0.091 31.902 31.823 -0.021 0.000 0.663 106 V HN 0.901 nan 8.190 nan 0.000 0.454 107 S N -1.171 114.510 115.700 -0.032 0.000 2.588 107 S HA 0.604 5.073 4.470 -0.001 0.000 0.269 107 S C -0.629 173.949 174.600 -0.037 0.000 1.157 107 S CA -0.105 58.080 58.200 -0.024 0.000 0.824 107 S CB 2.175 65.365 63.200 -0.017 0.000 1.126 107 S HN 0.468 nan 8.310 nan 0.000 0.464 108 T N -1.163 113.381 114.554 -0.016 0.000 2.916 108 T HA 0.860 5.210 4.350 -0.001 0.000 0.292 108 T C -1.314 173.388 174.700 0.003 0.000 1.055 108 T CA -0.381 61.712 62.100 -0.012 0.000 1.009 108 T CB 1.939 70.826 68.868 0.032 0.000 1.118 108 T HN 0.776 nan 8.240 nan 0.000 0.497 109 D N -0.703 119.701 120.400 0.006 0.000 2.713 109 D HA 0.409 5.048 4.640 -0.001 0.000 0.306 109 D C -1.920 174.390 176.300 0.018 0.000 1.299 109 D CA -0.135 53.871 54.000 0.010 0.000 0.823 109 D CB 2.400 43.200 40.800 -0.000 0.000 1.353 109 D HN 0.919 nan 8.370 nan 0.000 0.447 110 D N -1.132 119.278 120.400 0.016 0.000 2.639 110 D HA 0.500 5.139 4.640 -0.001 0.000 0.271 110 D C -1.479 174.829 176.300 0.013 0.000 1.254 110 D CA -0.425 53.587 54.000 0.020 0.000 0.810 110 D CB 1.640 42.458 40.800 0.029 0.000 1.351 110 D HN 0.193 nan 8.370 nan 0.000 0.427 111 S N -0.320 115.387 115.700 0.013 0.000 2.605 111 S HA 0.540 5.009 4.470 -0.001 0.000 0.279 111 S C 0.482 175.088 174.600 0.010 0.000 1.166 111 S CA 0.798 59.004 58.200 0.009 0.000 0.975 111 S CB 0.672 63.875 63.200 0.006 0.000 1.111 111 S HN 1.420 nan 8.310 nan 0.000 0.465 112 G N 5.199 114.005 108.800 0.009 0.000 2.651 112 G HA2 -0.383 3.576 3.960 -0.001 0.000 0.315 112 G HA3 -0.383 3.576 3.960 -0.001 0.000 0.315 112 G C 0.498 175.405 174.900 0.012 0.000 1.258 112 G CA 0.861 45.966 45.100 0.009 0.000 1.002 112 G HN 1.526 nan 8.290 nan 0.000 0.551 113 N N 1.227 119.933 118.700 0.012 0.000 2.362 113 N HA 0.229 4.969 4.740 -0.001 0.000 0.204 113 N C 0.372 175.894 175.510 0.021 0.000 1.166 113 N CA 0.366 53.425 53.050 0.015 0.000 0.831 113 N CB -0.147 38.347 38.487 0.012 0.000 1.008 113 N HN 0.621 nan 8.380 nan 0.000 0.472 114 L N 0.343 121.579 121.223 0.021 0.000 2.341 114 L HA 0.706 5.045 4.340 -0.001 0.000 0.278 114 L C -0.203 176.688 176.870 0.034 0.000 1.005 114 L CA -1.200 53.655 54.840 0.025 0.000 0.818 114 L CB 1.911 43.977 42.059 0.013 0.000 1.259 114 L HN -0.021 nan 8.230 nan 0.000 0.418 115 A N 3.254 126.106 122.820 0.052 0.000 2.301 115 A HA 0.741 5.061 4.320 -0.001 0.000 0.312 115 A C -0.552 177.038 177.584 0.010 0.000 1.182 115 A CA -0.463 51.611 52.037 0.060 0.000 0.826 115 A CB 1.227 20.319 19.000 0.153 0.000 1.134 115 A HN 0.421 nan 8.150 nan 0.000 0.501 116 V N 4.215 124.123 119.914 -0.010 0.000 2.378 116 V HA 0.343 4.463 4.120 -0.001 0.000 0.288 116 V C -0.294 175.756 176.094 -0.073 0.000 1.016 116 V CA -0.175 62.100 62.300 -0.041 0.000 0.840 116 V CB 0.844 32.651 31.823 -0.026 0.000 0.994 116 V HN 0.740 nan 8.190 nan 0.000 0.431 117 L N 5.714 126.863 121.223 -0.123 0.000 2.325 117 L HA 0.717 5.056 4.340 -0.001 0.000 0.278 117 L C -0.023 176.776 176.870 -0.117 0.000 1.023 117 L CA -0.816 53.928 54.840 -0.159 0.000 0.811 117 L CB 1.619 43.506 42.059 -0.287 0.000 1.249 117 L HN 0.459 nan 8.230 nan 0.000 0.431 118 R N 1.388 121.832 120.500 -0.094 0.000 2.589 118 R HA 0.661 5.001 4.340 -0.001 0.000 0.293 118 R C -0.272 175.988 176.300 -0.066 0.000 0.963 118 R CA -0.502 55.557 56.100 -0.069 0.000 0.905 118 R CB 2.181 32.453 30.300 -0.046 0.000 1.144 118 R HN 0.809 nan 8.270 nan 0.000 0.459 119 T N -1.187 113.334 114.554 -0.054 0.000 2.864 119 T HA 0.626 4.976 4.350 -0.001 0.000 0.289 119 T C -2.709 171.981 174.700 -0.018 0.000 1.082 119 T CA -2.297 59.780 62.100 -0.038 0.000 1.009 119 T CB 2.108 70.953 68.868 -0.038 0.000 1.234 119 T HN 0.145 nan 8.240 nan 0.000 0.526 120 P HA 0.324 nan 4.420 nan 0.000 0.270 120 P C -2.619 174.687 177.300 0.011 0.000 1.223 120 P CA -1.125 61.978 63.100 0.006 0.000 0.785 120 P CB -0.828 30.882 31.700 0.016 0.000 0.923 121 P HA 0.000 nan 4.420 nan 0.000 0.262 121 P C 1.063 178.384 177.300 0.034 0.000 1.182 121 P CA 1.595 64.706 63.100 0.017 0.000 0.761 121 P CB -0.100 31.608 31.700 0.014 0.000 0.795 122 G N 2.957 111.789 108.800 0.054 0.000 2.267 122 G HA2 -0.359 3.600 3.960 -0.001 0.000 0.257 122 G HA3 -0.359 3.600 3.960 -0.001 0.000 0.257 122 G C 1.062 176.045 174.900 0.138 0.000 0.998 122 G CA 0.379 45.539 45.100 0.100 0.000 0.620 122 G HN 0.703 nan 8.290 nan 0.000 0.529 123 A N 0.319 123.192 122.820 0.088 0.000 2.208 123 A HA 0.695 5.014 4.320 -0.001 0.000 0.209 123 A C 2.601 180.241 177.584 0.093 0.000 1.161 123 A CA 1.676 53.783 52.037 0.116 0.000 0.782 123 A CB -0.493 18.560 19.000 0.088 0.000 0.816 123 A HN 1.737 nan 8.150 nan 0.000 0.477 124 A N 0.119 122.931 122.820 -0.014 0.000 1.883 124 A HA -0.228 4.092 4.320 -0.001 0.000 0.217 124 A C 1.972 179.478 177.584 -0.131 0.000 1.186 124 A CA 1.652 53.604 52.037 -0.141 0.000 0.624 124 A CB -1.008 17.828 19.000 -0.273 0.000 0.822 124 A HN 0.710 nan 8.150 nan 0.000 0.444 125 H N -2.822 116.279 119.070 0.052 0.000 2.387 125 H HA -0.172 4.384 4.556 -0.001 0.000 0.299 125 H C 2.060 177.459 175.328 0.119 0.000 1.090 125 H CA 1.758 57.845 56.048 0.065 0.000 1.332 125 H CB -0.513 29.285 29.762 0.061 0.000 1.386 125 H HN 0.764 nan 8.280 nan 0.000 0.516 126 Y N 1.148 121.519 120.300 0.117 0.000 2.163 126 Y HA -0.206 4.343 4.550 -0.001 0.000 0.288 126 Y C 2.637 178.553 175.900 0.027 0.000 1.136 126 Y CA 0.620 58.757 58.100 0.061 0.000 1.147 126 Y CB -0.015 38.473 38.460 0.047 0.000 0.987 126 Y HN 0.067 nan 8.280 nan 0.000 0.509 127 L N 0.572 121.769 121.223 -0.042 0.000 2.109 127 L HA -0.023 4.316 4.340 -0.001 0.000 0.207 127 L C 2.385 179.186 176.870 -0.115 0.000 1.086 127 L CA 1.984 56.730 54.840 -0.157 0.000 0.760 127 L CB -1.108 40.881 42.059 -0.116 0.000 0.910 127 L HN 0.219 nan 8.230 nan 0.000 0.437 128 A N -1.415 121.367 122.820 -0.065 0.000 1.933 128 A HA -0.215 4.104 4.320 -0.001 0.000 0.218 128 A C 2.520 180.095 177.584 -0.014 0.000 1.175 128 A CA 1.799 53.808 52.037 -0.047 0.000 0.628 128 A CB -1.084 17.891 19.000 -0.042 0.000 0.814 128 A HN 0.548 nan 8.150 nan 0.000 0.444 129 S N -0.267 115.437 115.700 0.006 0.000 2.368 129 S HA -0.073 4.396 4.470 -0.001 0.000 0.225 129 S C 2.174 176.762 174.600 -0.021 0.000 1.030 129 S CA 1.664 59.876 58.200 0.019 0.000 0.999 129 S CB -0.473 62.770 63.200 0.072 0.000 0.844 129 S HN 0.833 nan 8.310 nan 0.000 0.459 130 A N 1.271 124.036 122.820 -0.090 0.000 1.930 130 A HA 0.045 4.364 4.320 -0.001 0.000 0.217 130 A C 2.107 179.675 177.584 -0.028 0.000 1.175 130 A CA 1.407 53.387 52.037 -0.094 0.000 0.627 130 A CB -0.750 18.137 19.000 -0.187 0.000 0.815 130 A HN 0.634 nan 8.150 nan 0.000 0.443 131 I N 0.034 120.600 120.570 -0.007 0.000 2.127 131 I HA -0.276 3.893 4.170 -0.001 0.000 0.241 131 I C 1.957 178.103 176.117 0.048 0.000 1.075 131 I CA 1.607 62.943 61.300 0.061 0.000 1.334 131 I CB -0.581 37.471 38.000 0.087 0.000 1.040 131 I HN 0.243 nan 8.210 nan 0.000 0.405 132 D N 0.847 121.265 120.400 0.029 0.000 2.116 132 D HA -0.184 4.455 4.640 -0.001 0.000 0.193 132 D C 2.324 178.637 176.300 0.020 0.000 0.998 132 D CA 1.333 55.349 54.000 0.027 0.000 0.836 132 D CB -0.315 40.500 40.800 0.025 0.000 0.951 132 D HN 0.327 nan 8.370 nan 0.000 0.449 133 R N 0.376 120.884 120.500 0.013 0.000 2.148 133 R HA 0.064 4.403 4.340 -0.001 0.000 0.227 133 R C 2.152 178.457 176.300 0.008 0.000 1.103 133 R CA 0.851 56.957 56.100 0.010 0.000 0.983 133 R CB -0.125 30.178 30.300 0.005 0.000 0.874 133 R HN 0.089 nan 8.270 nan 0.000 0.451 134 A N 1.263 124.089 122.820 0.010 0.000 2.067 134 A HA 0.113 4.432 4.320 -0.001 0.000 0.219 134 A C 1.341 178.927 177.584 0.005 0.000 1.158 134 A CA 0.858 52.900 52.037 0.007 0.000 0.661 134 A CB -0.170 18.839 19.000 0.014 0.000 0.801 134 A HN 0.335 nan 8.150 nan 0.000 0.452 135 A N -1.294 121.533 122.820 0.011 0.000 2.560 135 A HA -0.135 4.184 4.320 -0.001 0.000 0.299 135 A C 0.188 177.771 177.584 -0.001 0.000 1.484 135 A CA 0.810 52.851 52.037 0.008 0.000 0.749 135 A CB -2.526 16.477 19.000 0.005 0.000 1.072 135 A HN 0.696 nan 8.150 nan 0.000 0.426 136 L N -1.005 120.216 121.223 -0.004 0.000 2.499 136 L HA 0.178 4.517 4.340 -0.001 0.000 0.273 136 L C -0.739 176.120 176.870 -0.018 0.000 1.195 136 L CA -1.277 53.548 54.840 -0.024 0.000 0.882 136 L CB 0.052 42.081 42.059 -0.050 0.000 1.133 136 L HN 0.184 nan 8.230 nan 0.000 0.483 137 P HA -0.136 nan 4.420 nan 0.000 0.220 137 P C 0.804 178.094 177.300 -0.017 0.000 1.148 137 P CA 0.971 64.061 63.100 -0.016 0.000 0.803 137 P CB 0.202 31.891 31.700 -0.019 0.000 0.782 138 Q N -1.167 118.616 119.800 -0.028 0.000 2.444 138 Q HA 0.100 4.440 4.340 -0.001 0.000 0.206 138 Q C 0.009 176.002 176.000 -0.012 0.000 0.948 138 Q CA 0.333 56.120 55.803 -0.026 0.000 0.946 138 Q CB -0.034 28.678 28.738 -0.045 0.000 1.027 138 Q HN 0.084 nan 8.270 nan 0.000 0.513 139 V N 0.569 120.482 119.914 -0.002 0.000 2.357 139 V HA 0.120 4.239 4.120 -0.001 0.000 0.284 139 V C 0.878 176.985 176.094 0.021 0.000 1.018 139 V CA -0.327 61.986 62.300 0.022 0.000 0.841 139 V CB 1.691 33.541 31.823 0.045 0.000 0.991 139 V HN -0.031 nan 8.190 nan 0.000 0.437 140 V N 3.930 123.857 119.914 0.022 0.000 2.488 140 V HA 0.311 4.430 4.120 -0.001 0.000 0.246 140 V C 1.157 177.263 176.094 0.021 0.000 1.046 140 V CA 1.746 64.056 62.300 0.018 0.000 1.053 140 V CB -0.491 31.342 31.823 0.015 0.000 0.679 140 V HN 1.019 nan 8.190 nan 0.000 0.458 141 G N -0.802 108.015 108.800 0.028 0.000 2.322 141 G HA2 0.500 4.459 3.960 -0.001 0.000 0.295 141 G HA3 0.500 4.459 3.960 -0.001 0.000 0.295 141 G C -0.895 174.022 174.900 0.029 0.000 1.369 141 G CA 0.125 45.242 45.100 0.027 0.000 0.821 141 G HN 0.289 nan 8.290 nan 0.000 0.536 142 T N -1.878 112.690 114.554 0.022 0.000 2.906 142 T HA 0.775 5.124 4.350 -0.001 0.000 0.295 142 T C -0.867 173.834 174.700 0.003 0.000 1.061 142 T CA -0.813 61.293 62.100 0.011 0.000 1.000 142 T CB 1.949 70.820 68.868 0.005 0.000 1.103 142 T HN 0.728 nan 8.240 nan 0.000 0.486 143 I N 1.632 122.195 120.570 -0.012 0.000 2.466 143 I HA 0.605 4.774 4.170 -0.001 0.000 0.289 143 I C 0.045 176.131 176.117 -0.052 0.000 1.026 143 I CA -0.983 60.307 61.300 -0.016 0.000 1.078 143 I CB 1.482 39.476 38.000 -0.009 0.000 1.249 143 I HN 1.045 nan 8.210 nan 0.000 0.429 144 A N 4.381 127.156 122.820 -0.075 0.000 2.305 144 A HA 0.828 5.147 4.320 -0.001 0.000 0.322 144 A C 0.416 177.869 177.584 -0.217 0.000 1.187 144 A CA -0.141 51.781 52.037 -0.191 0.000 0.825 144 A CB 1.330 20.149 19.000 -0.301 0.000 1.164 144 A HN 0.878 nan 8.150 nan 0.000 0.498 145 G N 0.252 108.920 108.800 -0.220 0.000 3.329 145 G HA2 0.323 4.282 3.960 -0.001 0.000 0.180 145 G HA3 0.323 4.282 3.960 -0.001 0.000 0.180 145 G C 0.431 175.175 174.900 -0.261 0.000 1.640 145 G CA 0.899 45.908 45.100 -0.153 0.000 1.018 145 G HN 0.643 nan 8.290 nan 0.000 0.581 146 D N -1.245 119.094 120.400 -0.102 0.000 2.431 146 D HA 0.035 4.675 4.640 -0.001 0.000 0.235 146 D C 1.102 177.365 176.300 -0.061 0.000 0.980 146 D CA 1.224 55.206 54.000 -0.030 0.000 0.912 146 D CB 0.316 41.140 40.800 0.041 0.000 1.056 146 D HN 0.293 nan 8.370 nan 0.000 0.494 147 D N -1.465 118.897 120.400 -0.063 0.000 2.556 147 D HA 0.155 4.794 4.640 -0.001 0.000 0.237 147 D C -0.612 175.646 176.300 -0.070 0.000 1.296 147 D CA -0.124 53.844 54.000 -0.053 0.000 0.807 147 D CB 0.250 41.034 40.800 -0.026 0.000 1.084 147 D HN -0.094 nan 8.370 nan 0.000 0.510 148 T N 0.456 114.954 114.554 -0.093 0.000 2.912 148 T HA 0.604 4.953 4.350 -0.001 0.000 0.299 148 T C -0.480 174.151 174.700 -0.115 0.000 1.052 148 T CA -0.540 61.506 62.100 -0.090 0.000 0.996 148 T CB 1.933 70.762 68.868 -0.065 0.000 1.070 148 T HN 0.015 nan 8.240 nan 0.000 0.465 149 I N 2.608 123.109 120.570 -0.116 0.000 2.465 149 I HA 0.416 4.585 4.170 -0.001 0.000 0.291 149 I C -1.135 174.928 176.117 -0.091 0.000 1.014 149 I CA -1.037 60.193 61.300 -0.118 0.000 1.093 149 I CB 1.772 39.682 38.000 -0.150 0.000 1.267 149 I HN 0.261 nan 8.210 nan 0.000 0.431 150 L N 7.112 128.298 121.223 -0.062 0.000 2.264 150 L HA 0.432 4.771 4.340 -0.001 0.000 0.289 150 L C -0.296 176.561 176.870 -0.021 0.000 1.044 150 L CA -0.306 54.512 54.840 -0.036 0.000 0.807 150 L CB 1.521 43.567 42.059 -0.021 0.000 1.192 150 L HN 0.260 nan 8.230 nan 0.000 0.425 151 V N 5.068 124.982 119.914 -0.000 0.000 2.357 151 V HA 0.390 4.509 4.120 -0.001 0.000 0.284 151 V C -0.088 176.039 176.094 0.055 0.000 1.018 151 V CA -0.872 61.455 62.300 0.046 0.000 0.841 151 V CB 1.730 33.623 31.823 0.117 0.000 0.991 151 V HN 0.377 nan 8.190 nan 0.000 0.437 152 V N 4.712 124.653 119.914 0.044 0.000 2.432 152 V HA 0.561 4.680 4.120 -0.001 0.000 0.271 152 V C 0.806 176.923 176.094 0.038 0.000 1.046 152 V CA -0.330 61.990 62.300 0.034 0.000 0.945 152 V CB 1.275 33.112 31.823 0.023 0.000 0.992 152 V HN 0.977 nan 8.190 nan 0.000 0.471 153 A N 5.552 128.393 122.820 0.033 0.000 2.363 153 A HA 0.515 4.835 4.320 -0.001 0.000 0.270 153 A C 0.418 178.010 177.584 0.014 0.000 1.121 153 A CA -0.433 51.619 52.037 0.025 0.000 0.800 153 A CB 0.158 19.171 19.000 0.022 0.000 1.052 153 A HN 0.877 nan 8.150 nan 0.000 0.493 154 R N 2.317 122.821 120.500 0.008 0.000 2.267 154 R HA 0.168 4.508 4.340 -0.001 0.000 0.319 154 R C -0.391 175.909 176.300 0.000 0.000 1.067 154 R CA -0.128 55.974 56.100 0.003 0.000 0.936 154 R CB 0.284 30.584 30.300 0.000 0.000 1.006 154 R HN 0.820 nan 8.270 nan 0.000 0.452 155 E N 5.299 125.500 120.200 0.001 0.000 2.442 155 E HA -0.023 4.326 4.350 -0.001 0.000 0.262 155 E C -1.539 175.059 176.600 -0.003 0.000 1.004 155 E CA -1.096 55.304 56.400 0.000 0.000 0.928 155 E CB 0.647 30.348 29.700 0.001 0.000 0.937 155 E HN 0.564 nan 8.360 nan 0.000 0.446 156 P HA 0.042 nan 4.420 nan 0.000 0.266 156 P C -0.448 176.850 177.300 -0.004 0.000 1.381 156 P CA -0.110 62.989 63.100 -0.003 0.000 0.940 156 P CB 0.306 32.004 31.700 -0.004 0.000 1.435 157 T N 1.559 116.109 114.554 -0.006 0.000 2.934 157 T HA 0.201 4.550 4.350 -0.001 0.000 0.306 157 T C 0.846 175.545 174.700 -0.001 0.000 1.042 157 T CA 0.519 62.614 62.100 -0.008 0.000 1.145 157 T CB 0.279 69.138 68.868 -0.014 0.000 0.982 157 T HN 0.293 nan 8.240 nan 0.000 0.544 158 T N -0.020 114.534 114.554 0.000 0.000 2.927 158 T HA 0.539 4.888 4.350 -0.001 0.000 0.281 158 T C 1.772 176.481 174.700 0.016 0.000 0.998 158 T CA -0.464 61.641 62.100 0.007 0.000 1.019 158 T CB 1.439 70.310 68.868 0.006 0.000 1.061 158 T HN 0.501 nan 8.240 nan 0.000 0.518 159 G N 0.241 109.055 108.800 0.023 0.000 2.442 159 G HA2 -0.064 3.895 3.960 -0.001 0.000 0.219 159 G HA3 -0.064 3.895 3.960 -0.001 0.000 0.219 159 G C 1.706 176.632 174.900 0.044 0.000 1.141 159 G CA 0.807 45.930 45.100 0.039 0.000 0.763 159 G HN 1.098 nan 8.290 nan 0.000 0.554 160 A N 0.361 123.198 122.820 0.028 0.000 1.908 160 A HA -0.144 4.175 4.320 -0.001 0.000 0.218 160 A C 2.300 179.898 177.584 0.023 0.000 1.181 160 A CA 2.130 54.183 52.037 0.026 0.000 0.627 160 A CB -0.553 18.457 19.000 0.015 0.000 0.818 160 A HN 0.496 nan 8.150 nan 0.000 0.445 161 Q N -1.048 118.757 119.800 0.009 0.000 2.084 161 Q HA -0.165 4.174 4.340 -0.001 0.000 0.202 161 Q C 1.884 177.870 176.000 -0.024 0.000 0.978 161 Q CA 1.450 57.247 55.803 -0.010 0.000 0.844 161 Q CB -0.224 28.502 28.738 -0.019 0.000 0.898 161 Q HN 0.419 nan 8.270 nan 0.000 0.426 162 L N 0.816 122.035 121.223 -0.008 0.000 2.013 162 L HA -0.192 4.148 4.340 -0.001 0.000 0.212 162 L C 2.473 179.389 176.870 0.076 0.000 1.073 162 L CA 2.222 57.050 54.840 -0.019 0.000 0.753 162 L CB -1.407 40.706 42.059 0.090 0.000 0.890 162 L HN 0.370 nan 8.230 nan 0.000 0.432 163 A N -0.849 122.064 122.820 0.155 0.000 1.908 163 A HA -0.129 4.190 4.320 -0.001 0.000 0.218 163 A C 2.411 180.074 177.584 0.133 0.000 1.181 163 A CA 1.746 53.907 52.037 0.207 0.000 0.627 163 A CB -1.327 17.741 19.000 0.114 0.000 0.818 163 A HN 0.468 nan 8.150 nan 0.000 0.445 164 G N -0.799 108.032 108.800 0.050 0.000 2.422 164 G HA2 -0.248 3.711 3.960 -0.001 0.000 0.218 164 G HA3 -0.248 3.711 3.960 -0.001 0.000 0.218 164 G C 1.637 176.526 174.900 -0.019 0.000 1.146 164 G CA 1.179 46.289 45.100 0.017 0.000 0.769 164 G HN 0.505 nan 8.290 nan 0.000 0.547 165 M N -0.495 119.050 119.600 -0.092 0.000 2.080 165 M HA -0.033 4.446 4.480 -0.001 0.000 0.260 165 M C 2.315 178.498 176.300 -0.195 0.000 1.068 165 M CA 1.563 56.745 55.300 -0.196 0.000 1.109 165 M CB -0.269 32.126 32.600 -0.341 0.000 1.342 165 M HN 0.197 nan 8.290 nan 0.000 0.405 166 F N 1.244 121.187 119.950 -0.013 0.000 2.126 166 F HA -0.217 4.309 4.527 -0.001 0.000 0.299 166 F C 2.554 178.346 175.800 -0.013 0.000 1.096 166 F CA 1.444 59.435 58.000 -0.015 0.000 1.255 166 F CB -0.921 38.069 39.000 -0.016 0.000 0.997 166 F HN 0.222 nan 8.300 nan 0.000 0.479 167 E N -0.118 120.174 120.200 0.153 0.000 2.110 167 E HA -0.221 4.129 4.350 -0.001 0.000 0.193 167 E C 1.962 178.590 176.600 0.047 0.000 0.988 167 E CA 0.860 57.311 56.400 0.084 0.000 0.804 167 E CB -0.744 28.991 29.700 0.059 0.000 0.745 167 E HN 0.517 nan 8.360 nan 0.000 0.458 168 N N 0.455 119.169 118.700 0.023 0.000 2.354 168 N HA -0.055 4.684 4.740 -0.001 0.000 0.179 168 N C 1.805 177.317 175.510 0.002 0.000 1.021 168 N CA 0.209 53.261 53.050 0.002 0.000 0.887 168 N CB 0.171 38.647 38.487 -0.019 0.000 0.974 168 N HN 0.138 nan 8.380 nan 0.000 0.437 169 L N 0.799 122.027 121.223 0.008 0.000 2.395 169 L HA 0.049 4.389 4.340 -0.001 0.000 0.218 169 L C 1.449 178.338 176.870 0.031 0.000 1.130 169 L CA 0.121 54.969 54.840 0.012 0.000 0.826 169 L CB -0.139 41.927 42.059 0.011 0.000 0.941 169 L HN 0.098 nan 8.230 nan 0.000 0.451 170 R N 0.000 120.526 120.500 0.044 0.000 2.786 170 R HA 0.000 4.339 4.340 -0.001 0.000 0.208 170 R CA 0.000 56.123 56.100 0.038 0.000 0.921 170 R CB 0.000 30.322 30.300 0.036 0.000 0.687 170 R HN 0.000 nan 8.270 nan 0.000 0.535