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_B 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 -0.003 0.000 0.836 16 A CB 0.000 18.998 19.000 -0.003 0.000 0.831 17 N N -0.624 118.073 118.700 -0.004 0.000 2.643 17 N HA 0.460 5.199 4.740 -0.001 0.000 0.305 17 N C 1.290 176.797 175.510 -0.005 0.000 1.283 17 N CA -0.574 52.474 53.050 -0.004 0.000 0.946 17 N CB 0.632 39.117 38.487 -0.004 0.000 1.149 17 N HN 0.690 nan 8.380 nan 0.000 0.600 18 R N 0.244 120.741 120.500 -0.006 0.000 2.094 18 R HA -0.156 4.184 4.340 -0.001 0.000 0.239 18 R C 1.738 178.034 176.300 -0.007 0.000 1.137 18 R CA 2.172 58.267 56.100 -0.007 0.000 0.943 18 R CB -0.511 29.785 30.300 -0.006 0.000 0.850 18 R HN 0.644 nan 8.270 nan 0.000 0.433 19 A N -0.253 122.564 122.820 -0.005 0.000 1.898 19 A HA -0.053 4.266 4.320 -0.001 0.000 0.216 19 A C 2.306 179.888 177.584 -0.004 0.000 1.181 19 A CA 1.693 53.727 52.037 -0.004 0.000 0.620 19 A CB -1.066 17.932 19.000 -0.003 0.000 0.819 19 A HN 0.571 nan 8.150 nan 0.000 0.442 20 G N -0.628 108.169 108.800 -0.004 0.000 2.404 20 G HA2 -0.246 3.713 3.960 -0.001 0.000 0.215 20 G HA3 -0.246 3.713 3.960 -0.001 0.000 0.215 20 G C 1.739 176.636 174.900 -0.004 0.000 1.174 20 G CA 1.009 46.106 45.100 -0.004 0.000 0.780 20 G HN 0.550 nan 8.290 nan 0.000 0.537 21 R N 0.140 120.636 120.500 -0.006 0.000 2.091 21 R HA -0.111 4.228 4.340 -0.001 0.000 0.238 21 R C 2.660 178.954 176.300 -0.010 0.000 1.136 21 R CA 1.835 57.930 56.100 -0.008 0.000 0.959 21 R CB -0.273 30.021 30.300 -0.010 0.000 0.856 21 R HN 0.445 nan 8.270 nan 0.000 0.437 22 Q N -0.674 119.119 119.800 -0.011 0.000 2.167 22 Q HA -0.070 4.269 4.340 -0.001 0.000 0.202 22 Q C 2.073 178.069 176.000 -0.007 0.000 0.970 22 Q CA 1.259 57.055 55.803 -0.012 0.000 0.855 22 Q CB 0.023 28.755 28.738 -0.011 0.000 0.911 22 Q HN 0.438 nan 8.270 nan 0.000 0.438 23 A N 1.424 124.241 122.820 -0.004 0.000 1.902 23 A HA -0.185 4.134 4.320 -0.001 0.000 0.217 23 A C 1.999 179.583 177.584 0.001 0.000 1.181 23 A CA 1.047 53.084 52.037 -0.001 0.000 0.623 23 A CB -0.293 18.707 19.000 -0.000 0.000 0.818 23 A HN 0.166 nan 8.150 nan 0.000 0.443 24 R N -0.257 120.242 120.500 -0.001 0.000 2.091 24 R HA -0.097 4.242 4.340 -0.001 0.000 0.238 24 R C 2.021 178.322 176.300 0.001 0.000 1.136 24 R CA 1.542 57.643 56.100 0.002 0.000 0.959 24 R CB -0.898 29.403 30.300 0.001 0.000 0.856 24 R HN 0.616 nan 8.270 nan 0.000 0.437 25 I N 0.691 121.258 120.570 -0.006 0.000 2.208 25 I HA -0.255 3.914 4.170 -0.001 0.000 0.245 25 I C 2.429 178.544 176.117 -0.003 0.000 1.097 25 I CA 1.149 62.441 61.300 -0.013 0.000 1.363 25 I CB -0.311 37.671 38.000 -0.030 0.000 1.051 25 I HN -0.095 nan 8.210 nan 0.000 0.413 26 V N 1.027 120.941 119.914 0.001 0.000 2.332 26 V HA -0.325 3.795 4.120 -0.001 0.000 0.248 26 V C 2.707 178.810 176.094 0.014 0.000 1.055 26 V CA 2.066 64.371 62.300 0.009 0.000 1.038 26 V CB -1.065 30.764 31.823 0.009 0.000 0.651 26 V HN 0.512 nan 8.190 nan 0.000 0.450 27 A N -0.203 122.625 122.820 0.013 0.000 1.877 27 A HA -0.186 4.133 4.320 -0.001 0.000 0.216 27 A C 2.200 179.797 177.584 0.022 0.000 1.186 27 A CA 1.985 54.032 52.037 0.017 0.000 0.620 27 A CB -0.565 18.444 19.000 0.015 0.000 0.822 27 A HN 0.495 nan 8.150 nan 0.000 0.443 28 I N -0.225 120.357 120.570 0.020 0.000 2.208 28 I HA -0.263 3.906 4.170 -0.001 0.000 0.245 28 I C 2.208 178.342 176.117 0.028 0.000 1.097 28 I CA 1.188 62.502 61.300 0.025 0.000 1.363 28 I CB -0.242 37.769 38.000 0.017 0.000 1.051 28 I HN 0.295 nan 8.210 nan 0.000 0.413 29 L N 0.141 121.381 121.223 0.027 0.000 2.275 29 L HA -0.140 4.199 4.340 -0.001 0.000 0.215 29 L C 2.589 179.484 176.870 0.041 0.000 1.119 29 L CA 1.291 56.156 54.840 0.041 0.000 0.790 29 L CB -0.574 41.514 42.059 0.049 0.000 0.919 29 L HN 0.371 nan 8.230 nan 0.000 0.443 30 S N -1.580 114.139 115.700 0.033 0.000 2.478 30 S HA -0.067 4.402 4.470 -0.001 0.000 0.222 30 S C 1.910 176.527 174.600 0.028 0.000 1.008 30 S CA 0.579 58.797 58.200 0.029 0.000 0.928 30 S CB -0.041 63.174 63.200 0.025 0.000 0.781 30 S HN 0.459 nan 8.310 nan 0.000 0.518 31 S N 0.588 116.306 115.700 0.030 0.000 2.511 31 S HA 0.690 5.159 4.470 -0.001 0.000 0.214 31 S C 0.521 175.139 174.600 0.030 0.000 0.997 31 S CA -0.044 58.175 58.200 0.030 0.000 0.908 31 S CB 0.076 63.297 63.200 0.035 0.000 0.803 31 S HN 0.774 nan 8.310 nan 0.000 0.504 32 A N 0.853 123.693 122.820 0.032 0.000 2.387 32 A HA 0.811 5.130 4.320 -0.001 0.000 0.303 32 A C -1.292 176.313 177.584 0.036 0.000 1.145 32 A CA -0.930 51.126 52.037 0.031 0.000 0.801 32 A CB 1.068 20.087 19.000 0.032 0.000 1.342 32 A HN 0.246 nan 8.150 nan 0.000 0.440 33 Q N 0.536 120.356 119.800 0.033 0.000 2.466 33 Q HA 0.486 4.825 4.340 -0.001 0.000 0.242 33 Q C -1.086 174.946 176.000 0.053 0.000 1.046 33 Q CA -0.145 55.680 55.803 0.038 0.000 0.841 33 Q CB 1.439 30.191 28.738 0.023 0.000 1.193 33 Q HN 0.357 nan 8.270 nan 0.000 0.508 34 V N 3.350 123.316 119.914 0.088 0.000 2.364 34 V HA 0.248 4.367 4.120 -0.001 0.000 0.272 34 V C 0.773 176.979 176.094 0.186 0.000 1.036 34 V CA -0.425 61.951 62.300 0.127 0.000 0.880 34 V CB 1.257 33.162 31.823 0.136 0.000 0.991 34 V HN 0.671 nan 8.190 nan 0.000 0.460 35 R N 2.234 122.813 120.500 0.133 0.000 2.254 35 R HA 0.188 4.527 4.340 -0.001 0.000 0.195 35 R C 0.612 177.015 176.300 0.173 0.000 0.957 35 R CA 0.522 56.681 56.100 0.099 0.000 1.024 35 R CB 0.461 30.788 30.300 0.044 0.000 0.952 35 R HN 0.849 nan 8.270 nan 0.000 0.484 36 S N -2.179 113.661 115.700 0.233 0.000 2.588 36 S HA 0.187 4.656 4.470 -0.001 0.000 0.269 36 S C 0.160 174.836 174.600 0.127 0.000 1.157 36 S CA -0.979 57.360 58.200 0.233 0.000 0.824 36 S CB 1.663 64.931 63.200 0.113 0.000 1.126 36 S HN 0.009 nan 8.310 nan 0.000 0.464 37 Q N 0.657 120.493 119.800 0.059 0.000 2.230 37 Q HA -0.094 4.245 4.340 -0.001 0.000 0.202 37 Q C 1.760 177.744 176.000 -0.027 0.000 0.963 37 Q CA 1.557 57.322 55.803 -0.065 0.000 0.866 37 Q CB -0.376 28.319 28.738 -0.072 0.000 0.931 37 Q HN 0.808 nan 8.270 nan 0.000 0.452 38 N N 1.255 119.960 118.700 0.008 0.000 2.104 38 N HA -0.217 4.522 4.740 -0.001 0.000 0.190 38 N C 1.389 176.903 175.510 0.007 0.000 1.024 38 N CA 1.587 54.641 53.050 0.007 0.000 0.853 38 N CB 0.078 38.575 38.487 0.017 0.000 1.008 38 N HN 0.216 nan 8.380 nan 0.000 0.424 39 E N -0.635 119.577 120.200 0.019 0.000 2.077 39 E HA -0.160 4.189 4.350 -0.001 0.000 0.193 39 E C 1.827 178.431 176.600 0.006 0.000 0.989 39 E CA 0.919 57.330 56.400 0.019 0.000 0.800 39 E CB -0.192 29.530 29.700 0.037 0.000 0.746 39 E HN 0.321 nan 8.360 nan 0.000 0.452 40 L N 1.013 122.230 121.223 -0.010 0.000 2.042 40 L HA -0.147 4.192 4.340 -0.001 0.000 0.210 40 L C 2.173 179.028 176.870 -0.025 0.000 1.076 40 L CA 2.010 56.830 54.840 -0.033 0.000 0.749 40 L CB -0.639 41.363 42.059 -0.095 0.000 0.893 40 L HN 0.038 nan 8.230 nan 0.000 0.432 41 A N -0.619 122.186 122.820 -0.024 0.000 1.933 41 A HA -0.105 4.214 4.320 -0.001 0.000 0.218 41 A C 2.443 180.025 177.584 -0.003 0.000 1.175 41 A CA 1.822 53.850 52.037 -0.015 0.000 0.628 41 A CB -1.091 17.901 19.000 -0.014 0.000 0.814 41 A HN 0.578 nan 8.150 nan 0.000 0.444 42 A N -0.372 122.448 122.820 0.000 0.000 1.898 42 A HA 0.018 4.338 4.320 -0.001 0.000 0.216 42 A C 2.143 179.735 177.584 0.012 0.000 1.181 42 A CA 1.384 53.425 52.037 0.006 0.000 0.620 42 A CB -0.590 18.412 19.000 0.004 0.000 0.819 42 A HN 0.450 nan 8.150 nan 0.000 0.442 43 L N -0.665 120.565 121.223 0.013 0.000 2.042 43 L HA -0.200 4.139 4.340 -0.001 0.000 0.210 43 L C 2.552 179.440 176.870 0.029 0.000 1.076 43 L CA 1.169 56.023 54.840 0.024 0.000 0.749 43 L CB -0.430 41.642 42.059 0.021 0.000 0.893 43 L HN 0.375 nan 8.230 nan 0.000 0.432 44 L N -0.966 120.266 121.223 0.015 0.000 2.109 44 L HA -0.141 4.198 4.340 -0.001 0.000 0.207 44 L C 2.777 179.659 176.870 0.020 0.000 1.086 44 L CA 0.989 55.837 54.840 0.013 0.000 0.760 44 L CB -0.592 41.467 42.059 -0.001 0.000 0.910 44 L HN 0.227 nan 8.230 nan 0.000 0.437 45 A N -0.076 122.755 122.820 0.018 0.000 2.019 45 A HA -0.137 4.182 4.320 -0.001 0.000 0.219 45 A C 2.483 180.089 177.584 0.037 0.000 1.164 45 A CA 1.477 53.527 52.037 0.021 0.000 0.644 45 A CB -0.578 18.431 19.000 0.015 0.000 0.805 45 A HN 0.400 nan 8.150 nan 0.000 0.449 46 A N 0.712 123.562 122.820 0.050 0.000 1.972 46 A HA -0.130 4.190 4.320 -0.001 0.000 0.219 46 A C 1.551 179.199 177.584 0.107 0.000 1.169 46 A CA 1.421 53.511 52.037 0.087 0.000 0.635 46 A CB -0.445 18.618 19.000 0.104 0.000 0.810 46 A HN 0.756 nan 8.150 nan 0.000 0.446 47 E N -1.615 118.628 120.200 0.072 0.000 2.499 47 E HA 0.434 4.784 4.350 -0.001 0.000 0.207 47 E C 0.785 177.402 176.600 0.029 0.000 1.034 47 E CA 0.113 56.542 56.400 0.049 0.000 1.098 47 E CB -0.370 29.351 29.700 0.035 0.000 1.148 47 E HN 0.619 nan 8.360 nan 0.000 0.447 48 G N 1.378 110.197 108.800 0.031 0.000 2.179 48 G HA2 -0.310 3.650 3.960 -0.001 0.000 0.260 48 G HA3 -0.310 3.650 3.960 -0.001 0.000 0.260 48 G C 0.201 175.109 174.900 0.014 0.000 0.977 48 G CA 0.107 45.219 45.100 0.021 0.000 0.641 48 G HN 0.403 nan 8.290 nan 0.000 0.533 49 I N 1.771 122.349 120.570 0.013 0.000 2.312 49 I HA 0.326 4.495 4.170 -0.001 0.000 0.291 49 I C -0.036 176.084 176.117 0.005 0.000 1.031 49 I CA -0.223 61.081 61.300 0.006 0.000 1.293 49 I CB 0.992 38.994 38.000 0.003 0.000 1.403 49 I HN 0.069 nan 8.210 nan 0.000 0.484 50 E N 7.462 127.663 120.200 0.003 0.000 2.141 50 E HA 0.474 4.824 4.350 -0.001 0.000 0.259 50 E C -0.958 175.640 176.600 -0.003 0.000 0.883 50 E CA -0.459 55.941 56.400 0.001 0.000 0.744 50 E CB 2.229 31.931 29.700 0.003 0.000 1.150 50 E HN 0.434 nan 8.360 nan 0.000 0.420 51 V N -0.487 119.424 119.914 -0.006 0.000 3.141 51 V HA 0.641 4.760 4.120 -0.001 0.000 0.312 51 V C 0.278 176.366 176.094 -0.010 0.000 1.157 51 V CA -1.008 61.287 62.300 -0.009 0.000 1.041 51 V CB 1.529 33.344 31.823 -0.013 0.000 1.071 51 V HN 0.639 nan 8.190 nan 0.000 0.441 52 T N -1.488 113.060 114.554 -0.010 0.000 2.824 52 T HA 0.258 4.607 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 0.271 62.365 62.100 -0.010 0.000 0.966 52 T CB 1.277 70.141 68.868 -0.007 0.000 1.054 52 T HN 0.913 nan 8.240 nan 0.000 0.533 53 Q N 0.279 120.071 119.800 -0.014 0.000 2.124 53 Q HA -0.157 4.182 4.340 -0.001 0.000 0.202 53 Q C 2.333 178.322 176.000 -0.018 0.000 0.977 53 Q CA 2.026 57.818 55.803 -0.018 0.000 0.850 53 Q CB -0.954 27.779 28.738 -0.008 0.000 0.901 53 Q HN 0.890 nan 8.270 nan 0.000 0.429 54 A N 0.179 122.992 122.820 -0.012 0.000 1.883 54 A HA -0.188 4.131 4.320 -0.001 0.000 0.217 54 A C 2.317 179.892 177.584 -0.015 0.000 1.186 54 A CA 2.215 54.246 52.037 -0.010 0.000 0.624 54 A CB -1.081 17.916 19.000 -0.005 0.000 0.822 54 A HN 0.508 nan 8.150 nan 0.000 0.444 55 T N 0.491 115.034 114.554 -0.017 0.000 2.746 55 T HA -0.078 4.271 4.350 -0.001 0.000 0.267 55 T C 1.794 176.475 174.700 -0.032 0.000 1.039 55 T CA 1.452 63.540 62.100 -0.020 0.000 1.142 55 T CB -0.388 68.469 68.868 -0.018 0.000 0.866 55 T HN 0.375 nan 8.240 nan 0.000 0.444 56 L N 0.798 121.996 121.223 -0.043 0.000 2.083 56 L HA -0.100 4.239 4.340 -0.001 0.000 0.209 56 L C 2.883 179.704 176.870 -0.082 0.000 1.083 56 L CA 1.047 55.844 54.840 -0.071 0.000 0.752 56 L CB -0.709 41.297 42.059 -0.089 0.000 0.899 56 L HN 0.288 nan 8.230 nan 0.000 0.433 57 S N 0.186 115.853 115.700 -0.055 0.000 2.365 57 S HA -0.234 4.236 4.470 -0.001 0.000 0.225 57 S C 2.143 176.728 174.600 -0.026 0.000 1.039 57 S CA 1.596 59.775 58.200 -0.036 0.000 1.033 57 S CB -0.072 63.122 63.200 -0.009 0.000 0.887 57 S HN 0.346 nan 8.310 nan 0.000 0.447 58 R N 0.649 121.137 120.500 -0.021 0.000 2.075 58 R HA -0.023 4.316 4.340 -0.001 0.000 0.232 58 R C 2.123 178.412 176.300 -0.019 0.000 1.126 58 R CA 1.589 57.681 56.100 -0.014 0.000 0.963 58 R CB -0.435 29.858 30.300 -0.011 0.000 0.858 58 R HN 0.419 nan 8.270 nan 0.000 0.435 59 D N 0.824 121.206 120.400 -0.031 0.000 2.104 59 D HA -0.158 4.482 4.640 -0.001 0.000 0.194 59 D C 1.929 178.207 176.300 -0.036 0.000 0.994 59 D CA 1.226 55.206 54.000 -0.034 0.000 0.830 59 D CB -0.108 40.665 40.800 -0.045 0.000 0.959 59 D HN 0.185 nan 8.370 nan 0.000 0.452 60 L N 0.619 121.807 121.223 -0.058 0.000 2.156 60 L HA -0.085 4.254 4.340 -0.001 0.000 0.208 60 L C 2.449 179.318 176.870 -0.001 0.000 1.095 60 L CA 0.780 55.587 54.840 -0.055 0.000 0.770 60 L CB -0.237 41.739 42.059 -0.139 0.000 0.914 60 L HN 0.030 nan 8.230 nan 0.000 0.439 61 E N 0.602 120.804 120.200 0.003 0.000 2.047 61 E HA -0.289 4.061 4.350 -0.001 0.000 0.191 61 E C 2.043 178.650 176.600 0.012 0.000 0.987 61 E CA 1.350 57.761 56.400 0.017 0.000 0.799 61 E CB 0.068 29.777 29.700 0.015 0.000 0.752 61 E HN 0.470 nan 8.360 nan 0.000 0.449 62 E N -0.093 120.109 120.200 0.003 0.000 2.118 62 E HA -0.195 4.154 4.350 -0.001 0.000 0.195 62 E C 1.992 178.595 176.600 0.005 0.000 0.992 62 E CA 0.677 57.079 56.400 0.003 0.000 0.804 62 E CB 0.072 29.770 29.700 -0.002 0.000 0.741 62 E HN 0.202 nan 8.360 nan 0.000 0.458 63 L N 0.003 121.228 121.223 0.004 0.000 2.376 63 L HA 0.048 4.387 4.340 -0.001 0.000 0.219 63 L C 1.710 178.591 176.870 0.018 0.000 1.133 63 L CA 1.780 56.624 54.840 0.008 0.000 0.816 63 L CB -0.810 41.251 42.059 0.003 0.000 0.933 63 L HN 0.436 nan 8.230 nan 0.000 0.449 64 G N -1.089 107.726 108.800 0.024 0.000 2.147 64 G HA2 -0.241 3.718 3.960 -0.001 0.000 0.244 64 G HA3 -0.241 3.718 3.960 -0.001 0.000 0.244 64 G C 0.579 175.508 174.900 0.049 0.000 1.005 64 G CA 0.315 45.434 45.100 0.031 0.000 0.713 64 G HN 0.730 nan 8.290 nan 0.000 0.515 65 A N -0.520 122.339 122.820 0.065 0.000 2.440 65 A HA 0.727 5.046 4.320 -0.001 0.000 0.251 65 A C 0.746 178.425 177.584 0.158 0.000 1.089 65 A CA 0.437 52.542 52.037 0.113 0.000 0.779 65 A CB 0.773 19.846 19.000 0.123 0.000 1.022 65 A HN 1.908 nan 8.150 nan 0.000 0.492 66 V N 0.244 120.237 119.914 0.132 0.000 2.769 66 V HA 0.599 4.719 4.120 -0.001 0.000 0.312 66 V C -0.127 175.948 176.094 -0.031 0.000 1.061 66 V CA -1.120 61.220 62.300 0.067 0.000 0.931 66 V CB 1.628 33.463 31.823 0.021 0.000 1.010 66 V HN 0.824 nan 8.190 nan 0.000 0.433 67 K N 3.634 123.912 120.400 -0.204 0.000 2.219 67 K HA 0.459 4.778 4.320 -0.001 0.000 0.280 67 K C -0.837 175.633 176.600 -0.216 0.000 1.104 67 K CA -0.353 55.664 56.287 -0.449 0.000 0.925 67 K CB 0.422 32.552 32.500 -0.617 0.000 1.261 67 K HN 0.797 nan 8.250 nan 0.000 0.445 68 L N 5.276 126.408 121.223 -0.151 0.000 2.325 68 L HA 0.505 4.845 4.340 -0.001 0.000 0.279 68 L C -0.350 176.476 176.870 -0.073 0.000 1.054 68 L CA -0.492 54.299 54.840 -0.081 0.000 0.804 68 L CB 0.899 42.932 42.059 -0.043 0.000 1.200 68 L HN 0.738 nan 8.230 nan 0.000 0.436 69 R N 2.505 122.973 120.500 -0.054 0.000 2.680 69 R HA 0.645 4.984 4.340 -0.001 0.000 0.269 69 R C -0.719 175.564 176.300 -0.029 0.000 1.026 69 R CA -0.763 55.312 56.100 -0.042 0.000 0.889 69 R CB 1.173 31.445 30.300 -0.048 0.000 1.241 69 R HN 0.574 nan 8.270 nan 0.000 0.463 70 G N 0.523 109.310 108.800 -0.023 0.000 2.543 70 G HA2 0.546 4.505 3.960 -0.001 0.000 0.267 70 G HA3 0.546 4.505 3.960 -0.001 0.000 0.267 70 G C -0.604 174.286 174.900 -0.016 0.000 1.406 70 G CA -0.608 44.482 45.100 -0.017 0.000 1.048 70 G HN 0.761 nan 8.290 nan 0.000 0.548 71 A N -0.425 122.387 122.820 -0.013 0.000 2.450 71 A HA 0.463 4.782 4.320 -0.001 0.000 0.255 71 A C 0.257 177.835 177.584 -0.011 0.000 1.096 71 A CA 0.198 52.228 52.037 -0.012 0.000 0.778 71 A CB -0.136 18.859 19.000 -0.009 0.000 1.031 71 A HN 0.767 nan 8.150 nan 0.000 0.494 72 D N 1.298 121.691 120.400 -0.012 0.000 2.686 72 D HA -0.169 4.470 4.640 -0.001 0.000 0.235 72 D C 0.801 177.093 176.300 -0.013 0.000 1.160 72 D CA 1.458 55.451 54.000 -0.011 0.000 0.645 72 D CB -1.312 39.483 40.800 -0.009 0.000 1.039 72 D HN 0.891 nan 8.370 nan 0.000 0.423 73 G N -0.651 108.139 108.800 -0.017 0.000 3.393 73 G HA2 0.468 4.428 3.960 -0.001 0.000 0.255 73 G HA3 0.468 4.428 3.960 -0.001 0.000 0.255 73 G C 1.082 175.968 174.900 -0.023 0.000 1.097 73 G CA 0.927 46.016 45.100 -0.019 0.000 0.780 73 G HN 0.783 nan 8.290 nan 0.000 0.540 74 G N 0.228 109.015 108.800 -0.021 0.000 2.525 74 G HA2 -0.281 3.678 3.960 -0.001 0.000 0.248 74 G HA3 -0.281 3.678 3.960 -0.001 0.000 0.248 74 G C 0.902 175.783 174.900 -0.032 0.000 1.238 74 G CA 0.427 45.513 45.100 -0.023 0.000 0.926 74 G HN 0.374 nan 8.290 nan 0.000 0.574 75 T N 1.598 116.130 114.554 -0.036 0.000 3.057 75 T HA 0.484 4.833 4.350 -0.001 0.000 0.254 75 T C 1.302 175.953 174.700 -0.080 0.000 1.094 75 T CA 2.080 64.151 62.100 -0.048 0.000 1.088 75 T CB -0.482 68.365 68.868 -0.036 0.000 0.934 75 T HN 2.487 nan 8.240 nan 0.000 0.497 76 G N 1.623 110.375 108.800 -0.080 0.000 2.629 76 G HA2 0.005 3.964 3.960 -0.001 0.000 0.686 76 G HA3 0.005 3.964 3.960 -0.001 0.000 0.686 76 G C -0.905 173.913 174.900 -0.136 0.000 1.232 76 G CA -0.581 44.450 45.100 -0.115 0.000 0.803 76 G HN 0.628 nan 8.290 nan 0.000 0.638 77 I N -2.169 118.322 120.570 -0.132 0.000 2.785 77 I HA 0.763 4.933 4.170 -0.001 0.000 0.302 77 I C -0.510 175.533 176.117 -0.123 0.000 1.069 77 I CA -1.692 59.551 61.300 -0.096 0.000 1.045 77 I CB 1.985 39.981 38.000 -0.007 0.000 1.236 77 I HN 0.504 nan 8.210 nan 0.000 0.429 78 Y N 3.772 124.074 120.300 0.003 0.000 2.377 78 Y HA 0.501 5.050 4.550 -0.001 0.000 0.330 78 Y C 0.512 176.414 175.900 0.004 0.000 1.108 78 Y CA -0.085 58.018 58.100 0.004 0.000 1.308 78 Y CB 1.444 39.907 38.460 0.004 0.000 1.216 78 Y HN 0.523 nan 8.280 nan 0.000 0.518 79 V N 2.482 122.484 119.914 0.148 0.000 3.007 79 V HA 0.825 4.944 4.120 -0.001 0.000 0.311 79 V C -1.157 174.989 176.094 0.086 0.000 1.120 79 V CA -1.085 61.270 62.300 0.093 0.000 0.980 79 V CB 1.631 33.483 31.823 0.048 0.000 1.033 79 V HN 0.571 nan 8.190 nan 0.000 0.429 80 V N 1.985 121.935 119.914 0.061 0.000 2.435 80 V HA 0.783 4.902 4.120 -0.001 0.000 0.290 80 V C -2.192 173.921 176.094 0.032 0.000 1.030 80 V CA -1.791 60.537 62.300 0.047 0.000 0.881 80 V CB 0.776 32.621 31.823 0.037 0.000 0.983 80 V HN 1.003 nan 8.190 nan 0.000 0.445 81 P HA 0.154 nan 4.420 nan 0.000 0.264 81 P C 0.020 177.330 177.300 0.017 0.000 1.179 81 P CA 0.749 63.861 63.100 0.020 0.000 0.763 81 P CB 0.096 31.807 31.700 0.018 0.000 0.806 90 V N 0.292 120.207 119.914 0.001 0.000 2.630 90 V HA 0.650 4.770 4.120 -0.001 0.000 0.305 90 V C 1.009 177.102 176.094 -0.001 0.000 1.046 90 V CA -0.607 61.694 62.300 0.001 0.000 0.934 90 V CB 1.656 33.481 31.823 0.003 0.000 1.003 90 V HN 0.850 nan 8.190 nan 0.000 0.451 91 S N 2.354 118.053 115.700 -0.002 0.000 2.552 91 S HA 0.330 4.800 4.470 -0.001 0.000 0.289 91 S C 1.320 175.918 174.600 -0.003 0.000 1.304 91 S CA 0.919 59.117 58.200 -0.003 0.000 1.063 91 S CB 0.027 63.226 63.200 -0.003 0.000 0.848 91 S HN 1.843 nan 8.310 nan 0.000 0.499 92 G N 3.423 112.221 108.800 -0.005 0.000 2.175 92 G HA2 -0.295 3.665 3.960 -0.001 0.000 0.265 92 G HA3 -0.295 3.665 3.960 -0.001 0.000 0.265 92 G C 1.062 175.958 174.900 -0.005 0.000 0.979 92 G CA 0.770 45.867 45.100 -0.005 0.000 0.663 92 G HN 1.194 nan 8.290 nan 0.000 0.533 93 G N 0.318 109.115 108.800 -0.005 0.000 2.529 93 G HA2 -0.144 3.815 3.960 -0.001 0.000 0.219 93 G HA3 -0.144 3.815 3.960 -0.001 0.000 0.219 93 G C 1.959 176.856 174.900 -0.006 0.000 1.177 93 G CA 2.646 47.743 45.100 -0.005 0.000 0.773 93 G HN 1.594 nan 8.290 nan 0.000 0.573 94 T N -1.997 112.553 114.554 -0.007 0.000 2.995 94 T HA -0.029 4.320 4.350 -0.001 0.000 0.269 94 T C 1.861 176.559 174.700 -0.003 0.000 1.091 94 T CA 1.746 63.842 62.100 -0.006 0.000 1.128 94 T CB -0.117 68.740 68.868 -0.018 0.000 0.891 94 T HN 0.249 nan 8.240 nan 0.000 0.492 95 D N 1.009 121.405 120.400 -0.006 0.000 2.123 95 D HA -0.016 4.623 4.640 -0.001 0.000 0.200 95 D C 2.367 178.663 176.300 -0.006 0.000 0.976 95 D CA 0.714 54.711 54.000 -0.004 0.000 0.831 95 D CB -0.208 40.589 40.800 -0.004 0.000 0.974 95 D HN 0.405 nan 8.370 nan 0.000 0.469 96 R N -0.000 120.494 120.500 -0.010 0.000 2.103 96 R HA -0.189 4.150 4.340 -0.001 0.000 0.242 96 R C 2.303 178.580 176.300 -0.037 0.000 1.142 96 R CA 1.632 57.719 56.100 -0.022 0.000 0.960 96 R CB -0.330 29.956 30.300 -0.024 0.000 0.858 96 R HN 0.309 nan 8.270 nan 0.000 0.439 97 M N -0.132 119.455 119.600 -0.023 0.000 2.099 97 M HA -0.079 4.400 4.480 -0.001 0.000 0.262 97 M C 2.153 178.458 176.300 0.008 0.000 1.067 97 M CA 2.106 57.398 55.300 -0.013 0.000 1.124 97 M CB -0.198 32.423 32.600 0.035 0.000 1.353 97 M HN 0.256 nan 8.290 nan 0.000 0.410 98 A N 0.727 123.560 122.820 0.021 0.000 1.978 98 A HA -0.211 4.108 4.320 -0.001 0.000 0.220 98 A C 2.232 179.825 177.584 0.014 0.000 1.170 98 A CA 1.889 53.944 52.037 0.029 0.000 0.636 98 A CB -0.887 18.125 19.000 0.019 0.000 0.810 98 A HN 0.661 nan 8.150 nan 0.000 0.448 99 R N -0.547 119.954 120.500 0.000 0.000 2.091 99 R HA -0.098 4.241 4.340 -0.001 0.000 0.238 99 R C 1.690 177.988 176.300 -0.004 0.000 1.136 99 R CA 1.671 57.771 56.100 -0.001 0.000 0.959 99 R CB -0.340 29.957 30.300 -0.005 0.000 0.856 99 R HN 0.571 nan 8.270 nan 0.000 0.437 100 L N 0.498 121.705 121.223 -0.027 0.000 2.492 100 L HA -0.035 4.304 4.340 -0.001 0.000 0.223 100 L C 1.987 178.846 176.870 -0.019 0.000 1.132 100 L CA 0.174 54.992 54.840 -0.037 0.000 0.850 100 L CB -0.102 41.883 42.059 -0.123 0.000 0.966 100 L HN 0.222 nan 8.230 nan 0.000 0.454 101 L N -0.282 120.939 121.223 -0.005 0.000 2.093 101 L HA -0.081 4.258 4.340 -0.001 0.000 0.208 101 L C 2.698 179.572 176.870 0.006 0.000 1.085 101 L CA 1.319 56.161 54.840 0.004 0.000 0.755 101 L CB -1.142 40.940 42.059 0.039 0.000 0.904 101 L HN 0.304 nan 8.230 nan 0.000 0.435 102 G N 0.112 108.919 108.800 0.012 0.000 2.440 102 G HA2 -0.229 3.730 3.960 -0.001 0.000 0.218 102 G HA3 -0.229 3.730 3.960 -0.001 0.000 0.218 102 G C 1.427 176.334 174.900 0.013 0.000 1.154 102 G CA 0.740 45.847 45.100 0.013 0.000 0.767 102 G HN 0.477 nan 8.290 nan 0.000 0.552 103 E N -0.041 120.168 120.200 0.016 0.000 2.028 103 E HA 0.071 4.420 4.350 -0.001 0.000 0.190 103 E C 2.298 178.910 176.600 0.020 0.000 0.984 103 E CA 0.621 57.035 56.400 0.024 0.000 0.800 103 E CB -0.134 29.591 29.700 0.043 0.000 0.758 103 E HN 0.390 nan 8.360 nan 0.000 0.448 104 L N 0.498 121.727 121.223 0.011 0.000 2.638 104 L HA 0.232 4.571 4.340 -0.001 0.000 0.232 104 L C 0.779 177.636 176.870 -0.022 0.000 1.099 104 L CA -0.218 54.626 54.840 0.006 0.000 0.883 104 L CB 0.611 42.677 42.059 0.013 0.000 1.136 104 L HN 0.099 nan 8.230 nan 0.000 0.492 105 L N 1.207 122.412 121.223 -0.029 0.000 2.282 105 L HA 0.159 4.498 4.340 -0.001 0.000 0.287 105 L C 1.017 177.869 176.870 -0.029 0.000 1.075 105 L CA -0.177 54.635 54.840 -0.048 0.000 0.839 105 L CB 1.576 43.608 42.059 -0.045 0.000 1.219 105 L HN -0.062 nan 8.230 nan 0.000 0.434 106 V N 2.845 122.739 119.914 -0.033 0.000 2.346 106 V HA -0.039 4.080 4.120 -0.001 0.000 0.244 106 V C 0.927 177.009 176.094 -0.020 0.000 1.037 106 V CA 1.356 63.643 62.300 -0.021 0.000 1.029 106 V CB 0.101 31.912 31.823 -0.020 0.000 0.663 106 V HN 0.905 nan 8.190 nan 0.000 0.454 107 S N -1.185 114.496 115.700 -0.032 0.000 2.587 107 S HA 0.582 5.052 4.470 -0.001 0.000 0.269 107 S C -0.642 173.936 174.600 -0.037 0.000 1.154 107 S CA -0.111 58.075 58.200 -0.024 0.000 0.824 107 S CB 2.134 65.324 63.200 -0.017 0.000 1.118 107 S HN 0.450 nan 8.310 nan 0.000 0.462 108 T N -1.105 113.440 114.554 -0.016 0.000 2.916 108 T HA 0.865 5.214 4.350 -0.001 0.000 0.292 108 T C -1.321 173.381 174.700 0.003 0.000 1.055 108 T CA -0.378 61.715 62.100 -0.012 0.000 1.009 108 T CB 1.958 70.846 68.868 0.033 0.000 1.118 108 T HN 0.781 nan 8.240 nan 0.000 0.497 109 D N -0.691 119.712 120.400 0.006 0.000 2.713 109 D HA 0.416 5.056 4.640 -0.001 0.000 0.306 109 D C -1.914 174.397 176.300 0.018 0.000 1.299 109 D CA -0.134 53.872 54.000 0.010 0.000 0.823 109 D CB 2.417 43.217 40.800 -0.000 0.000 1.353 109 D HN 0.921 nan 8.370 nan 0.000 0.447 110 D N -1.148 119.262 120.400 0.016 0.000 2.639 110 D HA 0.495 5.134 4.640 -0.001 0.000 0.271 110 D C -1.482 174.826 176.300 0.013 0.000 1.254 110 D CA -0.428 53.585 54.000 0.020 0.000 0.810 110 D CB 1.639 42.456 40.800 0.029 0.000 1.351 110 D HN 0.187 nan 8.370 nan 0.000 0.427 111 S N -0.309 115.399 115.700 0.013 0.000 2.605 111 S HA 0.543 5.012 4.470 -0.001 0.000 0.279 111 S C 0.478 175.084 174.600 0.010 0.000 1.166 111 S CA 0.779 58.984 58.200 0.009 0.000 0.975 111 S CB 0.681 63.885 63.200 0.006 0.000 1.111 111 S HN 1.396 nan 8.310 nan 0.000 0.465 112 G N 5.201 114.006 108.800 0.009 0.000 2.651 112 G HA2 -0.385 3.574 3.960 -0.001 0.000 0.315 112 G HA3 -0.385 3.574 3.960 -0.001 0.000 0.315 112 G C 0.514 175.421 174.900 0.012 0.000 1.258 112 G CA 0.861 45.966 45.100 0.009 0.000 1.002 112 G HN 1.498 nan 8.290 nan 0.000 0.551 113 N N 1.226 119.933 118.700 0.012 0.000 2.370 113 N HA 0.215 4.954 4.740 -0.001 0.000 0.198 113 N C 0.409 175.932 175.510 0.021 0.000 1.156 113 N CA 0.410 53.468 53.050 0.015 0.000 0.839 113 N CB -0.178 38.316 38.487 0.012 0.000 0.989 113 N HN 0.625 nan 8.380 nan 0.000 0.468 114 L N 0.287 121.523 121.223 0.021 0.000 2.346 114 L HA 0.713 5.052 4.340 -0.001 0.000 0.276 114 L C -0.174 176.717 176.870 0.034 0.000 1.006 114 L CA -1.212 53.643 54.840 0.025 0.000 0.817 114 L CB 1.904 43.971 42.059 0.013 0.000 1.272 114 L HN -0.025 nan 8.230 nan 0.000 0.421 115 A N 3.136 125.987 122.820 0.052 0.000 2.305 115 A HA 0.757 5.076 4.320 -0.001 0.000 0.322 115 A C -0.592 176.997 177.584 0.010 0.000 1.187 115 A CA -0.476 51.597 52.037 0.060 0.000 0.825 115 A CB 1.287 20.378 19.000 0.153 0.000 1.164 115 A HN 0.419 nan 8.150 nan 0.000 0.498 116 V N 4.096 124.004 119.914 -0.011 0.000 2.378 116 V HA 0.349 4.468 4.120 -0.001 0.000 0.288 116 V C -0.332 175.717 176.094 -0.074 0.000 1.016 116 V CA -0.179 62.097 62.300 -0.041 0.000 0.840 116 V CB 0.881 32.688 31.823 -0.027 0.000 0.994 116 V HN 0.742 nan 8.190 nan 0.000 0.431 117 L N 5.676 126.825 121.223 -0.124 0.000 2.317 117 L HA 0.713 5.052 4.340 -0.001 0.000 0.281 117 L C -0.024 176.776 176.870 -0.117 0.000 1.024 117 L CA -0.815 53.929 54.840 -0.160 0.000 0.810 117 L CB 1.620 43.507 42.059 -0.287 0.000 1.240 117 L HN 0.457 nan 8.230 nan 0.000 0.427 118 R N 1.429 121.873 120.500 -0.093 0.000 2.589 118 R HA 0.657 4.996 4.340 -0.001 0.000 0.293 118 R C -0.253 176.008 176.300 -0.065 0.000 0.963 118 R CA -0.496 55.563 56.100 -0.068 0.000 0.905 118 R CB 2.131 32.403 30.300 -0.046 0.000 1.144 118 R HN 0.804 nan 8.270 nan 0.000 0.459 119 T N -1.133 113.389 114.554 -0.053 0.000 2.887 119 T HA 0.619 4.968 4.350 -0.001 0.000 0.292 119 T C -2.702 171.988 174.700 -0.017 0.000 1.087 119 T CA -2.323 59.755 62.100 -0.037 0.000 1.009 119 T CB 2.123 70.969 68.868 -0.037 0.000 1.203 119 T HN 0.142 nan 8.240 nan 0.000 0.518 120 P HA 0.298 nan 4.420 nan 0.000 0.270 120 P C -2.605 174.701 177.300 0.011 0.000 1.223 120 P CA -1.028 62.076 63.100 0.006 0.000 0.785 120 P CB -0.801 30.908 31.700 0.016 0.000 0.923 121 P HA 0.012 nan 4.420 nan 0.000 0.262 121 P C 1.046 178.367 177.300 0.034 0.000 1.182 121 P CA 1.514 64.624 63.100 0.017 0.000 0.761 121 P CB -0.079 31.630 31.700 0.014 0.000 0.795 122 G N 2.996 111.828 108.800 0.053 0.000 2.245 122 G HA2 -0.357 3.602 3.960 -0.001 0.000 0.264 122 G HA3 -0.357 3.602 3.960 -0.001 0.000 0.264 122 G C 1.033 176.016 174.900 0.138 0.000 0.985 122 G CA 0.380 45.539 45.100 0.100 0.000 0.625 122 G HN 0.704 nan 8.290 nan 0.000 0.536 123 A N 0.196 123.069 122.820 0.089 0.000 2.218 123 A HA 0.712 5.031 4.320 -0.001 0.000 0.209 123 A C 2.566 180.208 177.584 0.096 0.000 1.168 123 A CA 1.601 53.708 52.037 0.117 0.000 0.804 123 A CB -0.452 18.602 19.000 0.089 0.000 0.834 123 A HN 1.709 nan 8.150 nan 0.000 0.482 124 A N 0.094 122.908 122.820 -0.011 0.000 1.883 124 A HA -0.215 4.104 4.320 -0.001 0.000 0.217 124 A C 1.960 179.466 177.584 -0.130 0.000 1.186 124 A CA 1.610 53.563 52.037 -0.139 0.000 0.624 124 A CB -0.996 17.842 19.000 -0.269 0.000 0.822 124 A HN 0.702 nan 8.150 nan 0.000 0.444 125 H N -2.751 116.350 119.070 0.052 0.000 2.387 125 H HA -0.180 4.376 4.556 -0.001 0.000 0.299 125 H C 2.042 177.442 175.328 0.120 0.000 1.090 125 H CA 1.783 57.870 56.048 0.066 0.000 1.332 125 H CB -0.492 29.307 29.762 0.061 0.000 1.386 125 H HN 0.771 nan 8.280 nan 0.000 0.516 126 Y N 1.081 121.450 120.300 0.116 0.000 2.163 126 Y HA -0.193 4.357 4.550 -0.001 0.000 0.288 126 Y C 2.622 178.538 175.900 0.027 0.000 1.136 126 Y CA 0.542 58.679 58.100 0.061 0.000 1.147 126 Y CB 0.008 38.496 38.460 0.047 0.000 0.987 126 Y HN 0.067 nan 8.280 nan 0.000 0.509 127 L N 0.598 121.802 121.223 -0.032 0.000 2.072 127 L HA -0.011 4.328 4.340 -0.001 0.000 0.205 127 L C 2.395 179.199 176.870 -0.111 0.000 1.079 127 L CA 1.981 56.731 54.840 -0.150 0.000 0.752 127 L CB -1.130 40.861 42.059 -0.112 0.000 0.906 127 L HN 0.217 nan 8.230 nan 0.000 0.436 128 A N -1.337 121.445 122.820 -0.063 0.000 1.933 128 A HA -0.229 4.091 4.320 -0.001 0.000 0.218 128 A C 2.526 180.103 177.584 -0.012 0.000 1.175 128 A CA 1.871 53.881 52.037 -0.045 0.000 0.628 128 A CB -1.141 17.834 19.000 -0.041 0.000 0.814 128 A HN 0.555 nan 8.150 nan 0.000 0.444 129 S N -0.259 115.446 115.700 0.010 0.000 2.370 129 S HA -0.086 4.384 4.470 -0.001 0.000 0.226 129 S C 2.172 176.759 174.600 -0.020 0.000 1.033 129 S CA 1.710 59.923 58.200 0.022 0.000 1.011 129 S CB -0.490 62.754 63.200 0.074 0.000 0.852 129 S HN 0.852 nan 8.310 nan 0.000 0.457 130 A N 1.249 124.015 122.820 -0.089 0.000 1.933 130 A HA 0.040 4.359 4.320 -0.001 0.000 0.218 130 A C 2.121 179.689 177.584 -0.027 0.000 1.175 130 A CA 1.439 53.420 52.037 -0.094 0.000 0.628 130 A CB -0.755 18.133 19.000 -0.186 0.000 0.814 130 A HN 0.637 nan 8.150 nan 0.000 0.444 131 I N 0.013 120.579 120.570 -0.006 0.000 2.163 131 I HA -0.270 3.900 4.170 -0.001 0.000 0.243 131 I C 1.942 178.088 176.117 0.048 0.000 1.085 131 I CA 1.568 62.904 61.300 0.061 0.000 1.347 131 I CB -0.565 37.488 38.000 0.089 0.000 1.044 131 I HN 0.242 nan 8.210 nan 0.000 0.408 132 D N 0.863 121.281 120.400 0.029 0.000 2.133 132 D HA -0.187 4.452 4.640 -0.001 0.000 0.195 132 D C 2.321 178.634 176.300 0.020 0.000 0.997 132 D CA 1.337 55.353 54.000 0.027 0.000 0.840 132 D CB -0.313 40.502 40.800 0.025 0.000 0.947 132 D HN 0.327 nan 8.370 nan 0.000 0.452 133 R N 0.369 120.877 120.500 0.013 0.000 2.148 133 R HA 0.064 4.403 4.340 -0.001 0.000 0.227 133 R C 2.165 178.469 176.300 0.008 0.000 1.103 133 R CA 0.865 56.970 56.100 0.009 0.000 0.983 133 R CB -0.128 30.174 30.300 0.005 0.000 0.874 133 R HN 0.091 nan 8.270 nan 0.000 0.451 134 A N 1.241 124.067 122.820 0.010 0.000 2.015 134 A HA 0.111 4.431 4.320 -0.001 0.000 0.219 134 A C 1.349 178.936 177.584 0.004 0.000 1.163 134 A CA 0.880 52.921 52.037 0.007 0.000 0.646 134 A CB -0.172 18.836 19.000 0.014 0.000 0.806 134 A HN 0.338 nan 8.150 nan 0.000 0.448 135 A N -1.376 121.451 122.820 0.011 0.000 2.687 135 A HA -0.134 4.186 4.320 -0.001 0.000 0.299 135 A C 0.184 177.768 177.584 -0.001 0.000 1.497 135 A CA 0.797 52.838 52.037 0.008 0.000 0.751 135 A CB -2.545 16.458 19.000 0.005 0.000 1.048 135 A HN 0.691 nan 8.150 nan 0.000 0.464 136 L N -1.098 120.123 121.223 -0.004 0.000 2.499 136 L HA 0.178 4.517 4.340 -0.001 0.000 0.273 136 L C -0.766 176.094 176.870 -0.018 0.000 1.195 136 L CA -1.263 53.563 54.840 -0.024 0.000 0.882 136 L CB 0.068 42.097 42.059 -0.049 0.000 1.133 136 L HN 0.173 nan 8.230 nan 0.000 0.483 137 P HA -0.129 nan 4.420 nan 0.000 0.222 137 P C 0.795 178.085 177.300 -0.017 0.000 1.147 137 P CA 0.943 64.033 63.100 -0.016 0.000 0.790 137 P CB 0.211 31.900 31.700 -0.019 0.000 0.780 138 Q N -1.211 118.572 119.800 -0.028 0.000 2.403 138 Q HA 0.100 4.439 4.340 -0.001 0.000 0.203 138 Q C 0.013 176.006 176.000 -0.012 0.000 0.932 138 Q CA 0.335 56.122 55.803 -0.026 0.000 0.945 138 Q CB -0.010 28.702 28.738 -0.044 0.000 1.045 138 Q HN 0.080 nan 8.270 nan 0.000 0.511 139 V N 0.636 120.549 119.914 -0.002 0.000 2.357 139 V HA 0.116 4.235 4.120 -0.001 0.000 0.284 139 V C 0.895 177.001 176.094 0.021 0.000 1.018 139 V CA -0.314 61.999 62.300 0.022 0.000 0.841 139 V CB 1.666 33.516 31.823 0.045 0.000 0.991 139 V HN -0.025 nan 8.190 nan 0.000 0.437 140 V N 3.977 123.905 119.914 0.022 0.000 2.453 140 V HA 0.297 4.416 4.120 -0.001 0.000 0.247 140 V C 1.161 177.268 176.094 0.021 0.000 1.048 140 V CA 1.745 64.056 62.300 0.018 0.000 1.049 140 V CB -0.555 31.278 31.823 0.015 0.000 0.672 140 V HN 1.018 nan 8.190 nan 0.000 0.457 141 G N -0.818 107.999 108.800 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 -0.890 174.028 174.900 0.029 0.000 1.369 141 G CA 0.120 45.237 45.100 0.027 0.000 0.821 141 G HN 0.300 nan 8.290 nan 0.000 0.536 142 T N -1.907 112.661 114.554 0.023 0.000 2.903 142 T HA 0.777 5.126 4.350 -0.001 0.000 0.299 142 T C -0.876 173.826 174.700 0.003 0.000 1.093 142 T CA -0.818 61.288 62.100 0.011 0.000 1.002 142 T CB 1.959 70.831 68.868 0.005 0.000 1.127 142 T HN 0.741 nan 8.240 nan 0.000 0.488 143 I N 1.581 122.144 120.570 -0.012 0.000 2.499 143 I HA 0.615 4.785 4.170 -0.001 0.000 0.288 143 I C 0.039 176.125 176.117 -0.052 0.000 1.048 143 I CA -0.982 60.309 61.300 -0.016 0.000 1.062 143 I CB 1.478 39.473 38.000 -0.010 0.000 1.238 143 I HN 1.050 nan 8.210 nan 0.000 0.426 144 A N 4.293 127.068 122.820 -0.075 0.000 2.324 144 A HA 0.847 5.166 4.320 -0.001 0.000 0.330 144 A C 0.370 177.823 177.584 -0.218 0.000 1.165 144 A CA -0.151 51.771 52.037 -0.192 0.000 0.813 144 A CB 1.412 20.228 19.000 -0.306 0.000 1.197 144 A HN 0.875 nan 8.150 nan 0.000 0.484 145 G N 0.131 108.797 108.800 -0.224 0.000 3.365 145 G HA2 0.336 4.295 3.960 -0.001 0.000 0.185 145 G HA3 0.336 4.295 3.960 -0.001 0.000 0.185 145 G C 0.413 175.156 174.900 -0.262 0.000 1.565 145 G CA 0.890 45.898 45.100 -0.154 0.000 0.984 145 G HN 0.646 nan 8.290 nan 0.000 0.604 146 D N -1.174 119.165 120.400 -0.101 0.000 2.338 146 D HA 0.033 4.672 4.640 -0.001 0.000 0.224 146 D C 1.113 177.376 176.300 -0.061 0.000 0.967 146 D CA 1.245 55.227 54.000 -0.029 0.000 0.896 146 D CB 0.309 41.134 40.800 0.041 0.000 1.028 146 D HN 0.293 nan 8.370 nan 0.000 0.493 147 D N -1.430 118.933 120.400 -0.062 0.000 2.556 147 D HA 0.162 4.801 4.640 -0.001 0.000 0.237 147 D C -0.620 175.638 176.300 -0.069 0.000 1.296 147 D CA -0.143 53.826 54.000 -0.052 0.000 0.807 147 D CB 0.299 41.083 40.800 -0.026 0.000 1.084 147 D HN -0.092 nan 8.370 nan 0.000 0.510 148 T N 0.378 114.876 114.554 -0.093 0.000 2.912 148 T HA 0.598 4.947 4.350 -0.001 0.000 0.299 148 T C -0.537 174.094 174.700 -0.115 0.000 1.052 148 T CA -0.545 61.501 62.100 -0.090 0.000 0.996 148 T CB 1.925 70.753 68.868 -0.065 0.000 1.070 148 T HN 0.015 nan 8.240 nan 0.000 0.465 149 I N 2.564 123.065 120.570 -0.116 0.000 2.465 149 I HA 0.413 4.582 4.170 -0.001 0.000 0.291 149 I C -1.149 174.913 176.117 -0.091 0.000 1.014 149 I CA -1.029 60.201 61.300 -0.117 0.000 1.093 149 I CB 1.792 39.702 38.000 -0.150 0.000 1.267 149 I HN 0.264 nan 8.210 nan 0.000 0.431 150 L N 7.144 128.330 121.223 -0.062 0.000 2.264 150 L HA 0.425 4.764 4.340 -0.001 0.000 0.289 150 L C -0.290 176.568 176.870 -0.020 0.000 1.044 150 L CA -0.289 54.529 54.840 -0.035 0.000 0.807 150 L CB 1.486 43.532 42.059 -0.021 0.000 1.192 150 L HN 0.260 nan 8.230 nan 0.000 0.425 151 V N 5.088 125.002 119.914 -0.000 0.000 2.357 151 V HA 0.392 4.511 4.120 -0.001 0.000 0.284 151 V C -0.083 176.044 176.094 0.055 0.000 1.018 151 V CA -0.866 61.462 62.300 0.046 0.000 0.841 151 V CB 1.740 33.634 31.823 0.118 0.000 0.991 151 V HN 0.372 nan 8.190 nan 0.000 0.437 152 V N 4.762 124.703 119.914 0.045 0.000 2.385 152 V HA 0.563 4.682 4.120 -0.001 0.000 0.269 152 V C 0.802 176.918 176.094 0.037 0.000 1.043 152 V CA -0.351 61.970 62.300 0.034 0.000 0.906 152 V CB 1.269 33.106 31.823 0.023 0.000 0.995 152 V HN 0.981 nan 8.190 nan 0.000 0.467 153 A N 5.583 128.424 122.820 0.034 0.000 2.388 153 A HA 0.516 4.835 4.320 -0.001 0.000 0.257 153 A C 0.427 178.020 177.584 0.014 0.000 1.095 153 A CA -0.410 51.642 52.037 0.025 0.000 0.791 153 A CB 0.160 19.174 19.000 0.022 0.000 1.029 153 A HN 0.886 nan 8.150 nan 0.000 0.489 154 R N 2.370 122.874 120.500 0.008 0.000 2.298 154 R HA 0.185 4.524 4.340 -0.001 0.000 0.310 154 R C -0.427 175.873 176.300 0.001 0.000 1.068 154 R CA -0.162 55.940 56.100 0.004 0.000 0.957 154 R CB 0.317 30.617 30.300 0.000 0.000 1.003 154 R HN 0.816 nan 8.270 nan 0.000 0.454 155 E N 5.236 125.437 120.200 0.001 0.000 2.442 155 E HA -0.015 4.334 4.350 -0.001 0.000 0.262 155 E C -1.547 175.051 176.600 -0.002 0.000 1.004 155 E CA -1.140 55.260 56.400 0.000 0.000 0.928 155 E CB 0.653 30.354 29.700 0.001 0.000 0.937 155 E HN 0.570 nan 8.360 nan 0.000 0.446 156 P HA 0.043 nan 4.420 nan 0.000 0.263 156 P C -0.470 176.828 177.300 -0.004 0.000 1.448 156 P CA -0.118 62.980 63.100 -0.003 0.000 0.983 156 P CB 0.283 31.981 31.700 -0.003 0.000 1.481 157 T N 1.522 116.073 114.554 -0.006 0.000 2.934 157 T HA 0.204 4.553 4.350 -0.001 0.000 0.306 157 T C 0.848 175.547 174.700 -0.001 0.000 1.042 157 T CA 0.500 62.595 62.100 -0.008 0.000 1.145 157 T CB 0.315 69.175 68.868 -0.014 0.000 0.982 157 T HN 0.297 nan 8.240 nan 0.000 0.544 158 T N 0.019 114.574 114.554 0.001 0.000 2.927 158 T HA 0.531 4.880 4.350 -0.001 0.000 0.281 158 T C 1.785 176.494 174.700 0.016 0.000 0.998 158 T CA -0.456 61.648 62.100 0.008 0.000 1.019 158 T CB 1.409 70.281 68.868 0.006 0.000 1.061 158 T HN 0.501 nan 8.240 nan 0.000 0.518 159 G N 0.299 109.113 108.800 0.024 0.000 2.469 159 G HA2 -0.085 3.874 3.960 -0.001 0.000 0.220 159 G HA3 -0.085 3.874 3.960 -0.001 0.000 0.220 159 G C 1.709 176.635 174.900 0.044 0.000 1.136 159 G CA 0.831 45.955 45.100 0.039 0.000 0.759 159 G HN 1.107 nan 8.290 nan 0.000 0.562 160 A N 0.288 123.125 122.820 0.028 0.000 1.902 160 A HA -0.119 4.200 4.320 -0.001 0.000 0.217 160 A C 2.297 179.895 177.584 0.023 0.000 1.181 160 A CA 2.092 54.145 52.037 0.026 0.000 0.623 160 A CB -0.508 18.502 19.000 0.016 0.000 0.818 160 A HN 0.502 nan 8.150 nan 0.000 0.443 161 Q N -1.041 118.764 119.800 0.009 0.000 2.079 161 Q HA -0.150 4.190 4.340 -0.001 0.000 0.200 161 Q C 1.859 177.845 176.000 -0.023 0.000 0.974 161 Q CA 1.358 57.156 55.803 -0.009 0.000 0.840 161 Q CB -0.211 28.515 28.738 -0.019 0.000 0.898 161 Q HN 0.417 nan 8.270 nan 0.000 0.430 162 L N 0.806 122.026 121.223 -0.005 0.000 2.012 162 L HA -0.171 4.168 4.340 -0.001 0.000 0.210 162 L C 2.454 179.372 176.870 0.079 0.000 1.073 162 L CA 2.182 57.012 54.840 -0.017 0.000 0.748 162 L CB -1.363 40.751 42.059 0.091 0.000 0.891 162 L HN 0.363 nan 8.230 nan 0.000 0.431 163 A N -0.836 122.079 122.820 0.157 0.000 1.908 163 A HA -0.125 4.195 4.320 -0.001 0.000 0.218 163 A C 2.413 180.077 177.584 0.133 0.000 1.181 163 A CA 1.724 53.886 52.037 0.209 0.000 0.627 163 A CB -1.343 17.727 19.000 0.116 0.000 0.818 163 A HN 0.462 nan 8.150 nan 0.000 0.445 164 G N -0.734 108.096 108.800 0.051 0.000 2.418 164 G HA2 -0.268 3.691 3.960 -0.001 0.000 0.217 164 G HA3 -0.268 3.691 3.960 -0.001 0.000 0.217 164 G C 1.646 176.535 174.900 -0.018 0.000 1.158 164 G CA 1.227 46.337 45.100 0.017 0.000 0.771 164 G HN 0.507 nan 8.290 nan 0.000 0.545 165 M N -0.506 119.040 119.600 -0.091 0.000 2.080 165 M HA -0.039 4.440 4.480 -0.001 0.000 0.260 165 M C 2.334 178.516 176.300 -0.196 0.000 1.068 165 M CA 1.588 56.770 55.300 -0.196 0.000 1.109 165 M CB -0.276 32.121 32.600 -0.338 0.000 1.342 165 M HN 0.198 nan 8.290 nan 0.000 0.405 166 F N 1.227 121.170 119.950 -0.013 0.000 2.126 166 F HA -0.220 4.306 4.527 -0.001 0.000 0.299 166 F C 2.553 178.346 175.800 -0.013 0.000 1.096 166 F CA 1.443 59.435 58.000 -0.015 0.000 1.255 166 F CB -0.905 38.086 39.000 -0.016 0.000 0.997 166 F HN 0.227 nan 8.300 nan 0.000 0.479 167 E N -0.147 120.144 120.200 0.153 0.000 2.153 167 E HA -0.213 4.136 4.350 -0.001 0.000 0.194 167 E C 1.961 178.590 176.600 0.047 0.000 0.988 167 E CA 0.807 57.258 56.400 0.085 0.000 0.811 167 E CB -0.716 29.020 29.700 0.060 0.000 0.746 167 E HN 0.515 nan 8.360 nan 0.000 0.466 168 N N 0.448 119.162 118.700 0.023 0.000 2.354 168 N HA -0.051 4.688 4.740 -0.001 0.000 0.179 168 N C 1.798 177.309 175.510 0.002 0.000 1.021 168 N CA 0.198 53.249 53.050 0.002 0.000 0.887 168 N CB 0.183 38.659 38.487 -0.019 0.000 0.974 168 N HN 0.137 nan 8.380 nan 0.000 0.437 169 L N 0.823 122.051 121.223 0.007 0.000 2.395 169 L HA 0.051 4.391 4.340 -0.001 0.000 0.218 169 L C 1.396 178.285 176.870 0.032 0.000 1.130 169 L CA 0.127 54.974 54.840 0.012 0.000 0.826 169 L CB -0.138 41.928 42.059 0.011 0.000 0.941 169 L HN 0.091 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 0.039 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