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 2f1r_1_B DATA FIRST_RESID 3 DATA SEQUENCE LILSIVGTSX SGKTTLITRM MPILRERGLR VAVVKRHAXX XXXXXXXXXD DATA SEQUENCE SWKIYNSGAD VVIASPVKLA FIRRVSEEEG NDLDWIYERY LSDYDLVITE DATA SEQUENCE GFSKAGKDRI VVVKKPEEVE HFRQGRILAV VCDERVDGHK WFRRDEVERI DATA SEQUENCE AEFILSLL 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 3 L HA 0.000 nan 4.340 nan 0.000 0.249 3 L C 0.000 176.848 176.870 -0.036 0.000 1.165 3 L CA 0.000 54.821 54.840 -0.032 0.000 0.813 3 L CB 0.000 42.037 42.059 -0.036 0.000 0.961 4 I N 5.312 125.823 120.570 -0.099 0.000 2.354 4 I HA 0.578 4.748 4.170 0.000 0.000 0.292 4 I C -1.061 175.017 176.117 -0.065 0.000 0.989 4 I CA -0.825 60.423 61.300 -0.088 0.000 1.188 4 I CB 1.725 39.627 38.000 -0.165 0.000 1.342 4 I HN 0.509 nan 8.210 nan 0.000 0.457 5 L N 5.507 126.707 121.223 -0.038 0.000 2.436 5 L HA 0.502 4.842 4.340 0.000 0.000 0.268 5 L C -0.609 176.259 176.870 -0.004 0.000 0.974 5 L CA -0.006 54.820 54.840 -0.024 0.000 0.826 5 L CB 2.188 44.229 42.059 -0.031 0.000 1.291 5 L HN 0.455 nan 8.230 nan 0.000 0.406 6 S N 5.125 120.833 115.700 0.013 0.000 2.480 6 S HA 0.676 5.146 4.470 0.000 0.000 0.286 6 S C -0.496 174.116 174.600 0.021 0.000 1.180 6 S CA -0.352 57.868 58.200 0.033 0.000 1.075 6 S CB 0.856 64.093 63.200 0.062 0.000 0.996 6 S HN 0.380 nan 8.310 nan 0.000 0.487 7 I N 4.108 124.685 120.570 0.011 0.000 2.330 7 I HA 0.410 4.580 4.170 0.000 0.000 0.289 7 I C 0.138 176.223 176.117 -0.053 0.000 1.001 7 I CA -0.790 60.498 61.300 -0.021 0.000 1.193 7 I CB 0.625 38.611 38.000 -0.023 0.000 1.345 7 I HN 0.433 nan 8.210 nan 0.000 0.461 8 V N 3.124 122.964 119.914 -0.123 0.000 3.141 8 V HA 1.152 5.273 4.120 0.000 0.000 0.312 8 V C 0.032 175.828 176.094 -0.497 0.000 1.157 8 V CA -0.219 61.953 62.300 -0.215 0.000 1.041 8 V CB 1.592 33.331 31.823 -0.141 0.000 1.071 8 V HN 1.024 nan 8.190 nan 0.000 0.441 9 G N 0.939 109.316 108.800 -0.705 0.000 2.373 9 G HA2 0.457 4.418 3.960 0.000 0.000 0.250 9 G HA3 0.457 4.418 3.960 0.000 0.000 0.250 9 G C -0.303 174.439 174.900 -0.263 0.000 1.304 9 G CA 0.105 44.626 45.100 -0.966 0.000 0.948 9 G HN 1.822 nan 8.290 nan 0.000 0.474 10 T N -0.456 114.052 114.554 -0.077 0.000 2.899 10 T HA 0.639 4.989 4.350 0.000 0.000 0.284 10 T C 1.108 175.820 174.700 0.019 0.000 1.004 10 T CA 0.618 62.760 62.100 0.070 0.000 1.043 10 T CB 1.169 70.090 68.868 0.087 0.000 1.013 10 T HN 1.209 nan 8.240 nan 0.000 0.518 14 G N 2.733 111.525 108.800 -0.012 0.000 2.403 14 G HA2 -0.043 3.917 3.960 0.000 0.000 0.216 14 G HA3 -0.043 3.917 3.960 0.000 0.000 0.216 14 G C 1.261 176.148 174.900 -0.021 0.000 1.154 14 G CA 0.828 45.921 45.100 -0.012 0.000 0.784 14 G HN 0.558 nan 8.290 nan 0.000 0.538 15 K N 0.126 120.507 120.400 -0.031 0.000 2.009 15 K HA -0.076 4.244 4.320 0.000 0.000 0.210 15 K C 2.723 179.308 176.600 -0.025 0.000 1.049 15 K CA 1.710 57.974 56.287 -0.037 0.000 0.929 15 K CB -0.564 31.908 32.500 -0.047 0.000 0.714 15 K HN 0.177 nan 8.250 nan 0.000 0.440 16 T N 1.026 115.569 114.554 -0.018 0.000 2.652 16 T HA -0.148 4.202 4.350 0.000 0.000 0.267 16 T C 2.028 176.722 174.700 -0.010 0.000 1.039 16 T CA 2.000 64.093 62.100 -0.011 0.000 1.153 16 T CB -0.564 68.300 68.868 -0.006 0.000 0.863 16 T HN 0.290 nan 8.240 nan 0.000 0.428 17 T N 2.430 116.978 114.554 -0.010 0.000 2.699 17 T HA -0.098 4.252 4.350 0.000 0.000 0.268 17 T C 1.881 176.573 174.700 -0.014 0.000 1.036 17 T CA 1.061 63.156 62.100 -0.009 0.000 1.147 17 T CB -0.510 68.354 68.868 -0.006 0.000 0.862 17 T HN 0.110 nan 8.240 nan 0.000 0.446 18 L N 0.997 122.208 121.223 -0.019 0.000 1.994 18 L HA 0.056 4.396 4.340 0.000 0.000 0.208 18 L C 2.192 179.046 176.870 -0.027 0.000 1.071 18 L CA 1.484 56.307 54.840 -0.028 0.000 0.745 18 L CB -0.745 41.293 42.059 -0.036 0.000 0.892 18 L HN 0.265 nan 8.230 nan 0.000 0.431 19 I N -0.491 120.066 120.570 -0.022 0.000 2.151 19 I HA -0.367 3.803 4.170 0.000 0.000 0.243 19 I C 2.406 178.515 176.117 -0.012 0.000 1.080 19 I CA 2.033 63.322 61.300 -0.017 0.000 1.339 19 I CB -0.931 37.062 38.000 -0.012 0.000 1.039 19 I HN 0.498 nan 8.210 nan 0.000 0.409 20 T N -1.234 113.314 114.554 -0.009 0.000 2.857 20 T HA -0.097 4.254 4.350 0.000 0.000 0.266 20 T C 1.975 176.671 174.700 -0.007 0.000 1.048 20 T CA 0.737 62.834 62.100 -0.005 0.000 1.139 20 T CB -0.341 68.525 68.868 -0.002 0.000 0.874 20 T HN 0.310 nan 8.240 nan 0.000 0.455 21 R N 0.432 120.926 120.500 -0.011 0.000 2.115 21 R HA 0.256 4.596 4.340 0.000 0.000 0.226 21 R C 2.615 178.905 176.300 -0.015 0.000 1.100 21 R CA 1.142 57.235 56.100 -0.012 0.000 0.980 21 R CB -0.386 29.907 30.300 -0.013 0.000 0.875 21 R HN 0.402 nan 8.270 nan 0.000 0.445 22 M N -0.151 119.436 119.600 -0.021 0.000 2.374 22 M HA -0.106 4.374 4.480 0.000 0.000 0.264 22 M C 2.165 178.457 176.300 -0.014 0.000 1.067 22 M CA 1.087 56.372 55.300 -0.024 0.000 1.103 22 M CB -0.111 32.468 32.600 -0.035 0.000 1.402 22 M HN 0.103 nan 8.290 nan 0.000 0.444 23 M N 1.189 120.784 119.600 -0.008 0.000 2.080 23 M HA -0.085 4.395 4.480 0.000 0.000 0.260 23 M C -1.062 175.239 176.300 0.003 0.000 1.068 23 M CA 2.175 57.474 55.300 -0.001 0.000 1.109 23 M CB -1.300 31.302 32.600 0.003 0.000 1.342 23 M HN -0.089 nan 8.290 nan 0.000 0.405 24 P HA -0.115 nan 4.420 nan 0.000 0.215 24 P C 1.579 178.880 177.300 0.001 0.000 1.153 24 P CA 1.594 64.696 63.100 0.002 0.000 0.853 24 P CB -0.276 31.425 31.700 0.001 0.000 0.788 25 I N -1.513 119.056 120.570 -0.002 0.000 2.179 25 I HA -0.218 3.952 4.170 0.000 0.000 0.242 25 I C 2.336 178.452 176.117 -0.002 0.000 1.088 25 I CA 1.301 62.599 61.300 -0.003 0.000 1.357 25 I CB -0.804 37.192 38.000 -0.007 0.000 1.051 25 I HN -0.156 nan 8.210 nan 0.000 0.409 26 L N 0.027 121.249 121.223 -0.002 0.000 2.046 26 L HA -0.169 4.171 4.340 0.000 0.000 0.208 26 L C 2.747 179.622 176.870 0.007 0.000 1.077 26 L CA 1.301 56.141 54.840 0.000 0.000 0.747 26 L CB -0.630 41.429 42.059 0.001 0.000 0.896 26 L HN 0.175 nan 8.230 nan 0.000 0.432 27 R N 0.075 120.581 120.500 0.010 0.000 2.090 27 R HA -0.104 4.236 4.340 0.000 0.000 0.228 27 R C 2.043 178.348 176.300 0.008 0.000 1.110 27 R CA 0.912 57.020 56.100 0.014 0.000 0.973 27 R CB -0.359 29.951 30.300 0.017 0.000 0.869 27 R HN 0.469 nan 8.270 nan 0.000 0.440 28 E N 0.529 120.732 120.200 0.005 0.000 2.219 28 E HA -0.149 4.201 4.350 0.000 0.000 0.198 28 E C 1.568 178.169 176.600 0.002 0.000 0.998 28 E CA 0.820 57.221 56.400 0.003 0.000 0.818 28 E CB 0.099 29.800 29.700 0.002 0.000 0.741 28 E HN 0.119 nan 8.360 nan 0.000 0.477 29 R N -0.564 119.938 120.500 0.002 0.000 2.319 29 R HA 0.041 4.381 4.340 0.000 0.000 0.204 29 R C 1.071 177.371 176.300 0.000 0.000 0.954 29 R CA 0.737 56.838 56.100 0.001 0.000 1.066 29 R CB 0.353 30.653 30.300 -0.000 0.000 0.991 29 R HN 0.287 nan 8.270 nan 0.000 0.486 30 G N 1.137 109.937 108.800 0.001 0.000 2.136 30 G HA2 -0.245 3.715 3.960 0.000 0.000 0.242 30 G HA3 -0.245 3.715 3.960 0.000 0.000 0.242 30 G C 0.031 174.932 174.900 0.001 0.000 0.989 30 G CA -0.187 44.912 45.100 -0.001 0.000 0.682 30 G HN 0.220 nan 8.290 nan 0.000 0.522 31 L N 0.300 121.529 121.223 0.010 0.000 2.350 31 L HA 0.513 4.854 4.340 0.000 0.000 0.275 31 L C 1.127 178.019 176.870 0.037 0.000 1.099 31 L CA -0.733 54.120 54.840 0.022 0.000 0.808 31 L CB 0.780 42.857 42.059 0.029 0.000 1.149 31 L HN 0.073 nan 8.230 nan 0.000 0.442 32 R N 2.416 122.944 120.500 0.045 0.000 2.221 32 R HA 0.552 4.893 4.340 0.000 0.000 0.327 32 R C -1.106 175.356 176.300 0.270 0.000 1.033 32 R CA -0.542 55.612 56.100 0.091 0.000 0.887 32 R CB 1.582 31.836 30.300 -0.077 0.000 1.057 32 R HN 0.334 nan 8.270 nan 0.000 0.455 33 V N 1.911 122.006 119.914 0.302 0.000 2.656 33 V HA 0.637 4.757 4.120 0.000 0.000 0.307 33 V C -0.289 175.845 176.094 0.067 0.000 1.051 33 V CA -0.928 61.489 62.300 0.195 0.000 0.893 33 V CB 1.840 33.712 31.823 0.082 0.000 0.999 33 V HN 0.902 nan 8.190 nan 0.000 0.426 34 A N 3.725 126.426 122.820 -0.199 0.000 2.355 34 A HA 0.935 5.255 4.320 0.000 0.000 0.324 34 A C -1.022 176.466 177.584 -0.160 0.000 1.117 34 A CA -0.655 51.159 52.037 -0.372 0.000 0.785 34 A CB 1.926 20.412 19.000 -0.857 0.000 1.254 34 A HN 0.704 nan 8.150 nan 0.000 0.453 35 V N 2.122 121.974 119.914 -0.103 0.000 2.444 35 V HA 0.363 4.483 4.120 0.000 0.000 0.294 35 V C -0.471 175.618 176.094 -0.008 0.000 1.022 35 V CA -0.516 61.763 62.300 -0.035 0.000 0.850 35 V CB 1.606 33.423 31.823 -0.010 0.000 0.992 35 V HN 0.634 nan 8.190 nan 0.000 0.426 36 V N 6.077 126.011 119.914 0.034 0.000 2.348 36 V HA 0.356 4.477 4.120 0.000 0.000 0.270 36 V C 0.174 176.363 176.094 0.159 0.000 1.037 36 V CA -0.741 61.624 62.300 0.109 0.000 0.872 36 V CB 0.818 32.727 31.823 0.143 0.000 1.002 36 V HN 0.819 nan 8.190 nan 0.000 0.464 37 K N 5.218 125.699 120.400 0.135 0.000 2.263 37 K HA 0.542 4.863 4.320 0.000 0.000 0.272 37 K C -0.230 176.440 176.600 0.117 0.000 1.033 37 K CA -0.725 55.626 56.287 0.106 0.000 0.884 37 K CB 1.982 34.527 32.500 0.075 0.000 1.107 37 K HN 0.531 nan 8.250 nan 0.000 0.460 38 R N 3.191 123.700 120.500 0.015 0.000 2.265 38 R HA 0.096 4.436 4.340 0.000 0.000 0.314 38 R C -0.659 175.534 176.300 -0.178 0.000 1.053 38 R CA -0.317 55.702 56.100 -0.134 0.000 0.931 38 R CB 0.518 30.461 30.300 -0.595 0.000 1.024 38 R HN 0.634 nan 8.270 nan 0.000 0.457 39 H N 3.339 122.351 119.070 -0.097 0.000 2.641 39 H HA 0.235 4.791 4.556 0.000 0.000 0.295 39 H C 0.189 175.463 175.328 -0.091 0.000 1.070 39 H CA -0.387 55.616 56.048 -0.075 0.000 1.257 39 H CB 1.483 31.218 29.762 -0.044 0.000 1.393 39 H HN 0.763 nan 8.280 nan 0.000 0.464 53 S N -0.400 115.383 115.700 0.138 0.000 2.423 53 S HA -0.126 4.345 4.470 0.000 0.000 0.231 53 S C 1.766 176.469 174.600 0.171 0.000 1.014 53 S CA 1.052 59.327 58.200 0.126 0.000 0.965 53 S CB -0.576 62.682 63.200 0.097 0.000 0.785 53 S HN 0.489 nan 8.310 nan 0.000 0.495 54 W N 2.640 123.968 121.300 0.046 0.000 2.381 54 W HA 0.032 4.692 4.660 0.000 0.000 0.301 54 W C 2.033 178.610 176.519 0.097 0.000 1.205 54 W CA 1.298 58.685 57.345 0.069 0.000 1.285 54 W CB -0.178 29.298 29.460 0.027 0.000 1.133 54 W HN 0.154 nan 8.180 nan 0.000 0.521 55 K N -0.067 120.450 120.400 0.194 0.000 2.063 55 K HA -0.203 4.117 4.320 0.000 0.000 0.208 55 K C 1.874 178.380 176.600 -0.156 0.000 1.048 55 K CA 2.182 58.450 56.287 -0.033 0.000 0.928 55 K CB -0.499 32.078 32.500 0.127 0.000 0.713 55 K HN 0.253 nan 8.250 nan 0.000 0.442 56 I N -0.521 120.023 120.570 -0.043 0.000 2.163 56 I HA -0.284 3.887 4.170 0.000 0.000 0.240 56 I C 2.204 178.272 176.117 -0.082 0.000 1.081 56 I CA 1.129 62.405 61.300 -0.040 0.000 1.353 56 I CB -0.331 37.684 38.000 0.024 0.000 1.054 56 I HN 0.111 nan 8.210 nan 0.000 0.407 57 Y N 1.920 122.114 120.300 -0.176 0.000 2.114 57 Y HA -0.393 4.157 4.550 0.000 0.000 0.282 57 Y C 2.421 178.123 175.900 -0.330 0.000 1.165 57 Y CA 2.405 60.377 58.100 -0.212 0.000 1.148 57 Y CB -0.468 37.885 38.460 -0.179 0.000 0.972 57 Y HN 0.255 nan 8.280 nan 0.000 0.504 58 N N -0.381 118.031 118.700 -0.480 0.000 2.289 58 N HA -0.178 4.563 4.740 0.000 0.000 0.184 58 N C 1.708 176.953 175.510 -0.442 0.000 1.016 58 N CA 1.369 54.018 53.050 -0.668 0.000 0.872 58 N CB -0.389 37.243 38.487 -1.424 0.000 0.973 58 N HN 0.409 nan 8.380 nan 0.000 0.433 59 S N -2.089 113.407 115.700 -0.339 0.000 2.481 59 S HA 0.166 4.636 4.470 0.000 0.000 0.231 59 S C 1.502 175.977 174.600 -0.209 0.000 0.996 59 S CA 0.806 58.873 58.200 -0.222 0.000 0.942 59 S CB -0.059 63.051 63.200 -0.150 0.000 0.768 59 S HN 0.541 nan 8.310 nan 0.000 0.520 60 G N -0.222 108.408 108.800 -0.283 0.000 2.273 60 G HA2 0.181 4.141 3.960 0.000 0.000 0.162 60 G HA3 0.181 4.141 3.960 0.000 0.000 0.162 60 G C 0.011 174.761 174.900 -0.250 0.000 1.006 60 G CA -0.232 44.712 45.100 -0.259 0.000 0.704 60 G HN 1.094 nan 8.290 nan 0.000 0.487 61 A N 0.446 123.123 122.820 -0.238 0.000 2.324 61 A HA 0.700 5.020 4.320 0.000 0.000 0.330 61 A C -0.307 177.202 177.584 -0.126 0.000 1.165 61 A CA -0.373 51.587 52.037 -0.128 0.000 0.813 61 A CB 0.879 19.850 19.000 -0.049 0.000 1.197 61 A HN 0.107 nan 8.150 nan 0.000 0.484 62 D N 0.367 120.761 120.400 -0.011 0.000 2.344 62 D HA 0.446 5.087 4.640 0.000 0.000 0.244 62 D C -0.331 176.087 176.300 0.197 0.000 1.134 62 D CA 0.283 54.359 54.000 0.126 0.000 0.930 62 D CB 1.371 42.263 40.800 0.153 0.000 1.175 62 D HN 0.166 nan 8.370 nan 0.000 0.437 63 V N 1.114 121.170 119.914 0.237 0.000 2.588 63 V HA 0.302 4.422 4.120 0.000 0.000 0.304 63 V C -0.038 176.234 176.094 0.296 0.000 1.042 63 V CA -0.934 61.496 62.300 0.215 0.000 0.877 63 V CB 2.121 34.040 31.823 0.160 0.000 0.996 63 V HN 0.232 nan 8.190 nan 0.000 0.425 64 V N 5.721 125.789 119.914 0.256 0.000 2.394 64 V HA 0.499 4.619 4.120 0.000 0.000 0.282 64 V C -0.253 175.909 176.094 0.114 0.000 1.031 64 V CA -0.334 62.089 62.300 0.204 0.000 0.881 64 V CB 1.529 33.418 31.823 0.109 0.000 0.982 64 V HN 0.702 nan 8.190 nan 0.000 0.451 65 I N 4.542 125.169 120.570 0.096 0.000 2.328 65 I HA 0.635 4.805 4.170 0.000 0.000 0.287 65 I C 0.448 176.594 176.117 0.048 0.000 1.012 65 I CA -0.061 61.276 61.300 0.062 0.000 1.195 65 I CB 1.485 39.517 38.000 0.053 0.000 1.350 65 I HN 0.665 nan 8.210 nan 0.000 0.464 66 A N 5.159 128.001 122.820 0.037 0.000 2.304 66 A HA 0.844 5.164 4.320 0.000 0.000 0.323 66 A C -0.028 177.568 177.584 0.021 0.000 1.195 66 A CA -0.332 51.721 52.037 0.025 0.000 0.826 66 A CB 0.941 19.951 19.000 0.018 0.000 1.184 66 A HN 0.694 nan 8.150 nan 0.000 0.496 67 S N 2.096 117.806 115.700 0.018 0.000 2.697 67 S HA 0.763 5.233 4.470 0.000 0.000 0.289 67 S C -2.010 172.597 174.600 0.011 0.000 1.149 67 S CA -0.888 57.320 58.200 0.014 0.000 0.850 67 S CB 1.183 64.392 63.200 0.015 0.000 1.151 67 S HN 0.369 nan 8.310 nan 0.000 0.491 68 P HA -0.036 nan 4.420 nan 0.000 0.216 68 P C 1.198 178.502 177.300 0.007 0.000 1.150 68 P CA 1.719 64.823 63.100 0.006 0.000 0.837 68 P CB -0.315 31.388 31.700 0.006 0.000 0.786 69 V N -5.095 114.825 119.914 0.009 0.000 3.346 69 V HA 0.427 4.547 4.120 0.000 0.000 0.309 69 V C 0.402 176.504 176.094 0.013 0.000 1.457 69 V CA -0.425 61.881 62.300 0.009 0.000 1.069 69 V CB -0.454 31.374 31.823 0.008 0.000 0.944 69 V HN -0.035 nan 8.190 nan 0.000 0.449 70 K N 0.850 121.260 120.400 0.015 0.000 2.525 70 K HA 0.690 5.010 4.320 0.000 0.000 0.254 70 K C -2.108 174.506 176.600 0.023 0.000 0.934 70 K CA -0.740 55.559 56.287 0.020 0.000 0.802 70 K CB 3.038 35.549 32.500 0.019 0.000 1.295 70 K HN 0.291 nan 8.250 nan 0.000 0.433 71 L N 2.949 124.189 121.223 0.029 0.000 2.365 71 L HA 0.823 5.163 4.340 0.000 0.000 0.273 71 L C -1.444 175.456 176.870 0.050 0.000 1.000 71 L CA -0.304 54.557 54.840 0.035 0.000 0.819 71 L CB 1.935 44.011 42.059 0.027 0.000 1.284 71 L HN 0.808 nan 8.230 nan 0.000 0.418 72 A N 4.160 127.018 122.820 0.064 0.000 2.343 72 A HA 0.727 5.047 4.320 0.000 0.000 0.316 72 A C -1.649 176.028 177.584 0.156 0.000 1.104 72 A CA -0.366 51.717 52.037 0.077 0.000 0.768 72 A CB 1.071 20.094 19.000 0.039 0.000 1.213 72 A HN 0.590 nan 8.150 nan 0.000 0.456 73 F N 3.155 123.076 119.950 -0.048 0.000 2.499 73 F HA 0.725 5.252 4.527 0.000 0.000 0.333 73 F C -1.486 174.277 175.800 -0.063 0.000 1.138 73 F CA -1.586 56.384 58.000 -0.050 0.000 0.945 73 F CB 1.211 40.161 39.000 -0.084 0.000 1.181 73 F HN 0.350 nan 8.300 nan 0.000 0.435 74 I N 6.697 127.080 120.570 -0.312 0.000 2.389 74 I HA 0.541 4.711 4.170 0.000 0.000 0.288 74 I C -0.729 175.129 176.117 -0.432 0.000 0.999 74 I CA -0.462 60.597 61.300 -0.403 0.000 1.129 74 I CB 1.711 39.524 38.000 -0.312 0.000 1.288 74 I HN 0.615 nan 8.210 nan 0.000 0.444 75 R N 4.239 124.468 120.500 -0.452 0.000 2.744 75 R HA 0.759 5.099 4.340 0.000 0.000 0.279 75 R C -1.000 175.340 176.300 0.066 0.000 0.977 75 R CA -1.082 54.899 56.100 -0.197 0.000 0.906 75 R CB 1.382 31.404 30.300 -0.463 0.000 1.197 75 R HN 0.360 nan 8.270 nan 0.000 0.463 76 R N 1.057 121.638 120.500 0.135 0.000 2.537 76 R HA 0.254 4.594 4.340 0.000 0.000 0.280 76 R C 0.138 176.482 176.300 0.073 0.000 1.058 76 R CA -0.215 55.943 56.100 0.097 0.000 1.057 76 R CB 0.829 31.126 30.300 -0.006 0.000 0.973 76 R HN 0.586 nan 8.270 nan 0.000 0.438 77 V N -0.964 118.982 119.914 0.054 0.000 2.962 77 V HA 0.570 4.690 4.120 0.000 0.000 0.313 77 V C 0.128 176.197 176.094 -0.040 0.000 1.099 77 V CA -1.149 61.157 62.300 0.010 0.000 0.971 77 V CB 1.999 33.838 31.823 0.028 0.000 1.028 77 V HN 0.894 nan 8.190 nan 0.000 0.430 78 S N 1.226 116.865 115.700 -0.103 0.000 2.600 78 S HA 0.271 4.741 4.470 0.000 0.000 0.265 78 S C 0.800 175.344 174.600 -0.094 0.000 1.325 78 S CA 0.385 58.528 58.200 -0.094 0.000 1.002 78 S CB 0.663 63.793 63.200 -0.118 0.000 0.921 78 S HN 0.874 nan 8.310 nan 0.000 0.554 79 E N 1.007 121.171 120.200 -0.059 0.000 2.097 79 E HA -0.221 4.129 4.350 0.000 0.000 0.196 79 E C 1.826 178.396 176.600 -0.050 0.000 1.000 79 E CA 1.888 58.265 56.400 -0.039 0.000 0.804 79 E CB -0.213 29.471 29.700 -0.025 0.000 0.740 79 E HN 0.771 nan 8.360 nan 0.000 0.454 80 E N 0.784 120.933 120.200 -0.084 0.000 2.106 80 E HA -0.158 4.192 4.350 0.000 0.000 0.192 80 E C 1.845 178.340 176.600 -0.175 0.000 0.984 80 E CA 1.028 57.371 56.400 -0.096 0.000 0.806 80 E CB -0.027 29.614 29.700 -0.098 0.000 0.750 80 E HN 0.299 nan 8.360 nan 0.000 0.458 81 E N -0.133 119.861 120.200 -0.342 0.000 2.046 81 E HA -0.068 4.282 4.350 0.000 0.000 0.190 81 E C 2.230 178.681 176.600 -0.248 0.000 0.982 81 E CA 0.998 56.978 56.400 -0.700 0.000 0.800 81 E CB -0.314 28.648 29.700 -1.230 0.000 0.756 81 E HN 0.354 nan 8.360 nan 0.000 0.449 82 G N 0.915 109.667 108.800 -0.081 0.000 2.432 82 G HA2 -0.261 3.699 3.960 0.000 0.000 0.219 82 G HA3 -0.261 3.699 3.960 0.000 0.000 0.219 82 G C 1.115 176.154 174.900 0.232 0.000 1.135 82 G CA 0.804 45.976 45.100 0.120 0.000 0.767 82 G HN 0.191 nan 8.290 nan 0.000 0.550 83 N N 0.106 118.910 118.700 0.173 0.000 2.398 83 N HA 0.072 4.812 4.740 0.000 0.000 0.188 83 N C -0.266 175.468 175.510 0.373 0.000 1.122 83 N CA -0.077 53.134 53.050 0.269 0.000 0.866 83 N CB 0.432 38.999 38.487 0.134 0.000 0.970 83 N HN 0.038 nan 8.380 nan 0.000 0.462 84 D N 1.212 121.783 120.400 0.285 0.000 2.467 84 D HA 0.040 4.680 4.640 0.000 0.000 0.220 84 D C 0.735 177.163 176.300 0.215 0.000 1.103 84 D CA -0.429 53.704 54.000 0.222 0.000 0.886 84 D CB 0.922 41.828 40.800 0.176 0.000 1.025 84 D HN -0.005 nan 8.370 nan 0.000 0.514 85 L N 3.979 125.170 121.223 -0.053 0.000 2.083 85 L HA -0.109 4.232 4.340 0.000 0.000 0.209 85 L C 1.277 178.139 176.870 -0.014 0.000 1.083 85 L CA 1.858 56.531 54.840 -0.278 0.000 0.752 85 L CB -0.081 41.507 42.059 -0.786 0.000 0.899 85 L HN 0.277 nan 8.230 nan 0.000 0.433 86 D N -1.658 118.768 120.400 0.042 0.000 2.224 86 D HA -0.207 4.433 4.640 0.000 0.000 0.205 86 D C 1.721 178.138 176.300 0.195 0.000 0.965 86 D CA 1.105 55.153 54.000 0.081 0.000 0.852 86 D CB -0.327 40.496 40.800 0.039 0.000 0.947 86 D HN 0.597 nan 8.370 nan 0.000 0.494 87 W N 1.880 123.216 121.300 0.059 0.000 2.354 87 W HA -0.128 4.532 4.660 0.000 0.000 0.315 87 W C 2.015 178.589 176.519 0.091 0.000 1.206 87 W CA 1.190 58.576 57.345 0.068 0.000 1.290 87 W CB -0.413 29.088 29.460 0.068 0.000 1.152 87 W HN -0.171 nan 8.180 nan 0.000 0.489 88 I N -0.304 120.390 120.570 0.207 0.000 2.163 88 I HA -0.362 3.808 4.170 0.000 0.000 0.243 88 I C 2.424 178.509 176.117 -0.053 0.000 1.085 88 I CA 2.019 63.329 61.300 0.017 0.000 1.347 88 I CB -1.085 37.074 38.000 0.266 0.000 1.044 88 I HN 0.118 nan 8.210 nan 0.000 0.408 89 Y N 1.844 122.097 120.300 -0.079 0.000 2.145 89 Y HA -0.301 4.249 4.550 0.000 0.000 0.286 89 Y C 2.493 178.323 175.900 -0.117 0.000 1.145 89 Y CA 1.882 59.937 58.100 -0.074 0.000 1.148 89 Y CB -0.077 38.348 38.460 -0.059 0.000 0.981 89 Y HN 0.054 nan 8.280 nan 0.000 0.507 90 E N 0.018 120.246 120.200 0.047 0.000 2.077 90 E HA -0.192 4.159 4.350 0.000 0.000 0.193 90 E C 2.211 178.602 176.600 -0.348 0.000 0.989 90 E CA 1.290 57.641 56.400 -0.082 0.000 0.800 90 E CB -0.186 29.514 29.700 0.001 0.000 0.746 90 E HN 0.278 nan 8.360 nan 0.000 0.452 91 R N -0.949 119.194 120.500 -0.596 0.000 2.057 91 R HA -0.072 4.268 4.340 0.000 0.000 0.229 91 R C 1.166 176.961 176.300 -0.842 0.000 1.136 91 R CA 1.685 57.232 56.100 -0.922 0.000 0.952 91 R CB -0.338 28.985 30.300 -1.628 0.000 0.848 91 R HN 0.272 nan 8.270 nan 0.000 0.430 92 Y N -1.649 118.471 120.300 -0.299 0.000 2.426 92 Y HA 0.362 4.912 4.550 0.000 0.000 0.249 92 Y C 0.836 176.664 175.900 -0.120 0.000 1.103 92 Y CA -0.142 57.855 58.100 -0.171 0.000 1.256 92 Y CB 0.761 39.156 38.460 -0.109 0.000 1.208 92 Y HN -0.091 nan 8.280 nan 0.000 0.519 93 L N -0.427 120.708 121.223 -0.146 0.000 3.122 93 L HA 0.197 4.538 4.340 0.000 0.000 0.274 93 L C 1.741 178.418 176.870 -0.321 0.000 1.222 93 L CA 0.345 55.125 54.840 -0.100 0.000 1.028 93 L CB 0.201 42.110 42.059 -0.249 0.000 1.386 93 L HN 0.089 nan 8.230 nan 0.000 0.578 94 S N -0.758 114.672 115.700 -0.450 0.000 2.447 94 S HA -0.156 4.314 4.470 0.000 0.000 0.233 94 S C 1.419 175.923 174.600 -0.160 0.000 1.006 94 S CA 1.121 59.045 58.200 -0.460 0.000 0.957 94 S CB -0.241 62.787 63.200 -0.287 0.000 0.773 94 S HN 0.570 nan 8.310 nan 0.000 0.507 95 D N -0.300 120.018 120.400 -0.136 0.000 2.347 95 D HA -0.035 4.605 4.640 0.000 0.000 0.215 95 D C -0.069 176.082 176.300 -0.247 0.000 0.976 95 D CA 0.033 53.920 54.000 -0.189 0.000 0.884 95 D CB -0.664 39.975 40.800 -0.268 0.000 0.915 95 D HN 0.493 nan 8.370 nan 0.000 0.526 96 Y N 1.536 121.795 120.300 -0.068 0.000 2.309 96 Y HA 0.094 4.644 4.550 0.000 0.000 0.327 96 Y C 1.592 177.509 175.900 0.028 0.000 1.172 96 Y CA -0.325 57.766 58.100 -0.016 0.000 1.280 96 Y CB 0.915 39.370 38.460 -0.009 0.000 1.234 96 Y HN -0.250 nan 8.280 nan 0.000 0.512 97 D N 1.320 121.811 120.400 0.152 0.000 2.149 97 D HA -0.069 4.571 4.640 0.000 0.000 0.201 97 D C -0.226 176.147 176.300 0.122 0.000 0.972 97 D CA 1.453 55.515 54.000 0.103 0.000 0.835 97 D CB 0.322 41.157 40.800 0.059 0.000 0.966 97 D HN 0.247 nan 8.370 nan 0.000 0.476 98 L N 0.473 121.787 121.223 0.151 0.000 2.470 98 L HA 0.319 4.659 4.340 0.000 0.000 0.268 98 L C -1.512 175.418 176.870 0.099 0.000 0.964 98 L CA -0.592 54.308 54.840 0.099 0.000 0.839 98 L CB 2.405 44.493 42.059 0.048 0.000 1.276 98 L HN -0.357 nan 8.230 nan 0.000 0.403 99 V N 6.337 126.300 119.914 0.081 0.000 2.448 99 V HA 0.543 4.663 4.120 0.000 0.000 0.295 99 V C -0.105 175.996 176.094 0.012 0.000 1.025 99 V CA -0.370 61.956 62.300 0.042 0.000 0.859 99 V CB 1.652 33.549 31.823 0.123 0.000 0.988 99 V HN 0.620 nan 8.190 nan 0.000 0.431 100 I N 4.236 124.804 120.570 -0.004 0.000 2.378 100 I HA 0.423 4.593 4.170 0.000 0.000 0.291 100 I C 0.501 176.627 176.117 0.016 0.000 0.992 100 I CA -0.299 61.002 61.300 0.001 0.000 1.154 100 I CB 2.357 40.355 38.000 -0.003 0.000 1.315 100 I HN 0.740 nan 8.210 nan 0.000 0.448 101 T N 1.889 116.463 114.554 0.032 0.000 2.882 101 T HA 0.326 4.677 4.350 0.000 0.000 0.287 101 T C -0.306 174.439 174.700 0.075 0.000 0.992 101 T CA -0.682 61.468 62.100 0.084 0.000 1.076 101 T CB 1.628 70.581 68.868 0.141 0.000 0.961 101 T HN 0.628 nan 8.240 nan 0.000 0.490 102 E N 1.961 122.211 120.200 0.083 0.000 2.055 102 E HA 0.501 4.851 4.350 0.000 0.000 0.274 102 E C 0.933 177.569 176.600 0.060 0.000 0.949 102 E CA 0.155 56.583 56.400 0.046 0.000 0.775 102 E CB -0.366 29.345 29.700 0.018 0.000 1.097 102 E HN 1.163 nan 8.360 nan 0.000 0.404 103 G N 3.817 112.654 108.800 0.061 0.000 2.498 103 G HA2 -0.338 3.622 3.960 0.000 0.000 0.251 103 G HA3 -0.338 3.622 3.960 0.000 0.000 0.251 103 G C 0.232 175.250 174.900 0.198 0.000 1.170 103 G CA -0.230 44.920 45.100 0.083 0.000 0.944 103 G HN 0.895 nan 8.290 nan 0.000 0.567 104 F N 0.369 120.344 119.950 0.042 0.000 3.090 104 F HA -0.209 4.319 4.527 0.000 0.000 0.282 104 F C 1.998 177.835 175.800 0.061 0.000 0.923 104 F CA 1.424 59.455 58.000 0.051 0.000 0.977 104 F CB -1.233 37.797 39.000 0.049 0.000 0.954 104 F HN 0.796 nan 8.300 nan 0.000 0.695 105 S N 0.258 116.102 115.700 0.240 0.000 2.382 105 S HA -0.236 4.234 4.470 0.000 0.000 0.228 105 S C 2.040 176.747 174.600 0.178 0.000 1.027 105 S CA 1.731 60.057 58.200 0.210 0.000 0.991 105 S CB -0.040 63.310 63.200 0.251 0.000 0.823 105 S HN 0.687 nan 8.310 nan 0.000 0.469 106 K N 0.975 121.476 120.400 0.169 0.000 2.360 106 K HA 0.135 4.455 4.320 0.000 0.000 0.201 106 K C 1.749 178.443 176.600 0.158 0.000 1.046 106 K CA 1.218 57.585 56.287 0.134 0.000 0.945 106 K CB -0.411 32.151 32.500 0.104 0.000 0.750 106 K HN 0.277 nan 8.250 nan 0.000 0.464 107 A N 1.440 124.396 122.820 0.227 0.000 2.172 107 A HA 0.150 4.470 4.320 0.000 0.000 0.216 107 A C 1.881 179.507 177.584 0.069 0.000 1.154 107 A CA 0.760 52.883 52.037 0.144 0.000 0.701 107 A CB -0.985 18.055 19.000 0.067 0.000 0.789 107 A HN 0.623 nan 8.150 nan 0.000 0.465 108 G N -0.558 108.290 108.800 0.079 0.000 2.187 108 G HA2 -0.295 3.665 3.960 0.000 0.000 0.261 108 G HA3 -0.295 3.665 3.960 0.000 0.000 0.261 108 G C 0.177 175.098 174.900 0.034 0.000 1.000 108 G CA 0.599 45.732 45.100 0.055 0.000 0.718 108 G HN 0.494 nan 8.290 nan 0.000 0.519 109 K N 0.924 121.339 120.400 0.024 0.000 2.319 109 K HA 0.199 4.519 4.320 0.000 0.000 0.265 109 K C 0.410 177.026 176.600 0.027 0.000 1.000 109 K CA -0.451 55.838 56.287 0.003 0.000 0.943 109 K CB 0.377 32.863 32.500 -0.024 0.000 0.950 109 K HN 0.217 nan 8.250 nan 0.000 0.485 110 D N 2.279 122.691 120.400 0.020 0.000 2.571 110 D HA -0.071 4.569 4.640 0.000 0.000 0.231 110 D C 0.720 177.050 176.300 0.049 0.000 1.133 110 D CA 0.732 54.757 54.000 0.041 0.000 0.862 110 D CB 0.497 41.315 40.800 0.030 0.000 1.179 110 D HN 0.337 nan 8.370 nan 0.000 0.474 111 R N 1.761 122.305 120.500 0.074 0.000 2.795 111 R HA 0.545 4.885 4.340 0.000 0.000 0.275 111 R C -1.053 175.301 176.300 0.090 0.000 0.981 111 R CA -0.776 55.364 56.100 0.068 0.000 0.917 111 R CB 0.747 31.086 30.300 0.064 0.000 1.202 111 R HN 0.330 nan 8.270 nan 0.000 0.469 112 I N 1.980 122.592 120.570 0.071 0.000 2.331 112 I HA 0.231 4.401 4.170 0.000 0.000 0.292 112 I C -0.128 175.977 176.117 -0.020 0.000 0.998 112 I CA -1.156 60.186 61.300 0.070 0.000 1.267 112 I CB 1.962 40.014 38.000 0.088 0.000 1.386 112 I HN 0.235 nan 8.210 nan 0.000 0.476 113 V N 7.461 127.347 119.914 -0.046 0.000 2.383 113 V HA 0.279 4.399 4.120 0.000 0.000 0.275 113 V C 0.049 176.067 176.094 -0.127 0.000 1.036 113 V CA -0.604 61.598 62.300 -0.163 0.000 0.889 113 V CB 1.448 33.184 31.823 -0.146 0.000 0.985 113 V HN 0.394 nan 8.190 nan 0.000 0.459 114 V N 6.382 126.182 119.914 -0.190 0.000 2.350 114 V HA 0.655 4.776 4.120 0.000 0.000 0.285 114 V C -0.114 175.915 176.094 -0.108 0.000 1.014 114 V CA -0.438 61.802 62.300 -0.099 0.000 0.831 114 V CB 1.476 33.251 31.823 -0.081 0.000 1.000 114 V HN 0.767 nan 8.190 nan 0.000 0.433 115 V N 2.331 122.228 119.914 -0.030 0.000 3.130 115 V HA 0.635 4.755 4.120 0.000 0.000 0.310 115 V C 0.372 176.484 176.094 0.030 0.000 1.158 115 V CA -0.796 61.505 62.300 0.001 0.000 1.029 115 V CB 2.285 34.130 31.823 0.036 0.000 1.057 115 V HN 0.503 nan 8.190 nan 0.000 0.436 116 K N 0.004 120.424 120.400 0.034 0.000 2.128 116 K HA 0.284 4.604 4.320 0.000 0.000 0.202 116 K C 0.055 176.675 176.600 0.033 0.000 1.050 116 K CA 0.826 57.133 56.287 0.034 0.000 0.966 116 K CB 0.138 32.654 32.500 0.026 0.000 0.759 116 K HN 0.679 nan 8.250 nan 0.000 0.454 117 K N 0.006 120.424 120.400 0.030 0.000 2.270 117 K HA 0.200 4.520 4.320 0.000 0.000 0.255 117 K C -2.309 174.299 176.600 0.014 0.000 0.936 117 K CA -2.017 54.280 56.287 0.016 0.000 0.809 117 K CB 1.670 34.178 32.500 0.013 0.000 1.131 117 K HN -0.267 nan 8.250 nan 0.000 0.427 118 P HA -0.285 nan 4.420 nan 0.000 0.217 118 P C 0.659 177.964 177.300 0.008 0.000 1.148 118 P CA 1.208 64.290 63.100 -0.031 0.000 0.828 118 P CB 0.170 31.815 31.700 -0.093 0.000 0.783 119 E N 0.523 120.730 120.200 0.012 0.000 2.401 119 E HA -0.222 4.128 4.350 0.000 0.000 0.199 119 E C 1.273 177.909 176.600 0.059 0.000 1.023 119 E CA 1.084 57.501 56.400 0.029 0.000 0.859 119 E CB -0.691 29.018 29.700 0.015 0.000 0.780 119 E HN 0.377 nan 8.360 nan 0.000 0.523 120 E N 0.655 120.906 120.200 0.085 0.000 2.299 120 E HA -0.045 4.305 4.350 0.000 0.000 0.193 120 E C 2.084 178.847 176.600 0.271 0.000 0.998 120 E CA 0.521 57.014 56.400 0.155 0.000 0.851 120 E CB 0.271 30.074 29.700 0.172 0.000 0.795 120 E HN 0.095 nan 8.360 nan 0.000 0.492 121 V N 1.609 121.639 119.914 0.194 0.000 2.282 121 V HA -0.290 3.831 4.120 0.000 0.000 0.249 121 V C 2.038 178.264 176.094 0.220 0.000 1.057 121 V CA 1.887 64.307 62.300 0.200 0.000 1.032 121 V CB -0.420 31.416 31.823 0.021 0.000 0.645 121 V HN 0.187 nan 8.190 nan 0.000 0.447 122 E N -0.361 119.921 120.200 0.136 0.000 2.169 122 E HA -0.284 4.066 4.350 0.000 0.000 0.202 122 E C 2.045 178.655 176.600 0.016 0.000 1.016 122 E CA 1.701 58.151 56.400 0.084 0.000 0.817 122 E CB -0.599 29.139 29.700 0.063 0.000 0.736 122 E HN 0.793 nan 8.360 nan 0.000 0.462 123 H N -1.835 117.152 119.070 -0.139 0.000 2.489 123 H HA -0.094 4.462 4.556 0.000 0.000 0.295 123 H C 0.436 175.397 175.328 -0.613 0.000 1.082 123 H CA 1.150 56.920 56.048 -0.462 0.000 1.295 123 H CB -0.059 29.263 29.762 -0.733 0.000 1.380 123 H HN 0.097 nan 8.280 nan 0.000 0.548 124 F N -0.608 119.350 119.950 0.013 0.000 2.772 124 F HA 0.285 4.812 4.527 0.000 0.000 0.302 124 F C 0.392 176.188 175.800 -0.007 0.000 1.136 124 F CA -0.324 57.676 58.000 0.000 0.000 1.322 124 F CB 0.317 39.339 39.000 0.037 0.000 0.967 124 F HN -0.123 nan 8.300 nan 0.000 0.513 125 R N 0.206 120.740 120.500 0.056 0.000 4.609 125 R HA 0.141 4.481 4.340 0.000 0.000 0.235 125 R C 0.703 177.022 176.300 0.033 0.000 1.836 125 R CA 0.038 56.174 56.100 0.060 0.000 1.564 125 R CB -0.491 29.835 30.300 0.043 0.000 1.382 125 R HN 0.234 nan 8.270 nan 0.000 0.776 126 Q N -0.236 119.596 119.800 0.054 0.000 2.356 126 Q HA 0.252 4.592 4.340 0.000 0.000 0.205 126 Q C 0.704 176.740 176.000 0.059 0.000 0.901 126 Q CA 0.404 56.233 55.803 0.043 0.000 0.938 126 Q CB 1.495 30.264 28.738 0.051 0.000 1.081 126 Q HN 0.525 nan 8.270 nan 0.000 0.517 127 G N -0.663 108.182 108.800 0.074 0.000 2.749 127 G HA2 0.381 4.341 3.960 0.000 0.000 0.300 127 G HA3 0.381 4.341 3.960 0.000 0.000 0.300 127 G C -1.517 173.430 174.900 0.079 0.000 1.352 127 G CA -1.050 44.090 45.100 0.067 0.000 0.789 127 G HN -0.029 nan 8.290 nan 0.000 0.509 128 R N 0.116 120.660 120.500 0.074 0.000 2.401 128 R HA 0.261 4.602 4.340 0.000 0.000 0.299 128 R C -0.346 176.022 176.300 0.113 0.000 1.064 128 R CA -0.217 55.937 56.100 0.090 0.000 1.000 128 R CB 0.040 30.386 30.300 0.076 0.000 0.973 128 R HN 0.339 nan 8.270 nan 0.000 0.438 129 I N 7.359 128.014 120.570 0.142 0.000 2.308 129 I HA -0.031 4.139 4.170 0.000 0.000 0.293 129 I C 1.231 177.468 176.117 0.200 0.000 1.078 129 I CA -0.110 61.282 61.300 0.153 0.000 1.292 129 I CB 0.996 39.069 38.000 0.122 0.000 1.423 129 I HN 0.659 nan 8.210 nan 0.000 0.493 130 L N 6.079 127.428 121.223 0.210 0.000 2.179 130 L HA 0.220 4.560 4.340 0.000 0.000 0.208 130 L C 1.008 178.065 176.870 0.313 0.000 1.096 130 L CA 0.456 55.483 54.840 0.312 0.000 0.779 130 L CB -0.286 42.009 42.059 0.394 0.000 0.922 130 L HN 0.734 nan 8.230 nan 0.000 0.443 131 A N -1.071 121.897 122.820 0.247 0.000 2.601 131 A HA 0.654 4.974 4.320 0.000 0.000 0.291 131 A C -1.472 176.203 177.584 0.151 0.000 1.075 131 A CA -0.445 51.708 52.037 0.193 0.000 0.671 131 A CB 1.428 20.555 19.000 0.212 0.000 1.277 131 A HN -0.228 nan 8.150 nan 0.000 0.417 132 V N 0.521 120.544 119.914 0.181 0.000 2.604 132 V HA 0.593 4.713 4.120 0.000 0.000 0.305 132 V C -0.595 175.668 176.094 0.283 0.000 1.043 132 V CA -0.602 61.782 62.300 0.140 0.000 0.888 132 V CB 1.717 33.562 31.823 0.037 0.000 0.995 132 V HN 0.744 nan 8.190 nan 0.000 0.429 133 V N 3.706 123.737 119.914 0.194 0.000 2.357 133 V HA 0.611 4.731 4.120 0.000 0.000 0.284 133 V C -0.272 175.944 176.094 0.204 0.000 1.018 133 V CA -0.265 62.164 62.300 0.214 0.000 0.841 133 V CB 1.262 33.141 31.823 0.092 0.000 0.991 133 V HN 1.042 nan 8.190 nan 0.000 0.437 134 C N 3.558 123.058 119.300 0.333 0.000 3.171 134 C HA 0.421 4.881 4.460 0.000 0.000 0.336 134 C C 0.985 176.228 174.990 0.421 0.000 1.198 134 C CA -0.434 58.757 59.018 0.289 0.000 1.319 134 C CB 2.037 29.898 27.740 0.202 0.000 1.682 134 C HN 0.927 nan 8.230 nan 0.000 0.497 135 D N 0.947 121.502 120.400 0.259 0.000 2.149 135 D HA 0.027 4.667 4.640 0.000 0.000 0.201 135 D C 0.559 177.066 176.300 0.345 0.000 0.972 135 D CA 1.181 55.339 54.000 0.263 0.000 0.835 135 D CB 0.271 41.156 40.800 0.142 0.000 0.966 135 D HN 0.707 nan 8.370 nan 0.000 0.476 136 E N 1.084 121.404 120.200 0.200 0.000 2.313 136 E HA 0.192 4.542 4.350 0.000 0.000 0.272 136 E C 0.195 176.652 176.600 -0.239 0.000 1.038 136 E CA -0.720 55.715 56.400 0.060 0.000 0.863 136 E CB 1.461 31.147 29.700 -0.023 0.000 1.060 136 E HN -0.045 nan 8.360 nan 0.000 0.402 137 R N 1.439 121.609 120.500 -0.550 0.000 2.504 137 R HA -0.071 4.269 4.340 0.000 0.000 0.302 137 R C -0.992 174.695 176.300 -1.022 0.000 0.893 137 R CA 0.242 55.560 56.100 -1.304 0.000 1.138 137 R CB 0.045 29.969 30.300 -0.627 0.000 0.880 137 R HN 0.224 nan 8.270 nan 0.000 0.415 138 V N 5.495 124.590 119.914 -1.364 0.000 2.409 138 V HA 0.197 4.317 4.120 0.000 0.000 0.291 138 V C -0.435 175.466 176.094 -0.323 0.000 1.020 138 V CA -0.752 61.201 62.300 -0.577 0.000 0.848 138 V CB 1.763 33.380 31.823 -0.342 0.000 0.990 138 V HN 0.776 nan 8.190 nan 0.000 0.430 139 D N 3.166 123.471 120.400 -0.159 0.000 2.210 139 D HA 0.573 5.213 4.640 0.000 0.000 0.249 139 D C 1.068 177.343 176.300 -0.042 0.000 1.062 139 D CA 0.987 54.933 54.000 -0.090 0.000 0.891 139 D CB 1.791 42.538 40.800 -0.088 0.000 1.186 139 D HN 0.887 nan 8.370 nan 0.000 0.432 140 G N 1.170 109.911 108.800 -0.098 0.000 2.175 140 G HA2 -0.200 3.760 3.960 0.000 0.000 0.244 140 G HA3 -0.200 3.760 3.960 0.000 0.000 0.244 140 G C 0.039 174.642 174.900 -0.496 0.000 0.982 140 G CA 0.161 45.104 45.100 -0.261 0.000 0.641 140 G HN 0.661 nan 8.290 nan 0.000 0.527 141 H N -1.119 117.957 119.070 0.009 0.000 3.008 141 H HA 0.590 5.146 4.556 0.000 0.000 0.354 141 H C -0.154 175.190 175.328 0.026 0.000 1.252 141 H CA -0.628 55.438 56.048 0.030 0.000 1.117 141 H CB 1.217 31.010 29.762 0.050 0.000 1.857 141 H HN 0.191 nan 8.280 nan 0.000 0.547 142 K N 1.485 121.960 120.400 0.125 0.000 2.368 142 K HA 0.092 4.412 4.320 0.000 0.000 0.282 142 K C -1.233 175.364 176.600 -0.006 0.000 1.035 142 K CA -0.259 55.999 56.287 -0.049 0.000 0.973 142 K CB 0.586 32.970 32.500 -0.194 0.000 0.957 142 K HN 0.544 nan 8.250 nan 0.000 0.474 143 W N 6.858 127.955 121.300 -0.339 0.000 2.619 143 W HA 0.403 5.064 4.660 0.000 0.000 0.327 143 W C -2.073 174.219 176.519 -0.379 0.000 1.027 143 W CA -1.115 56.096 57.345 -0.222 0.000 1.233 143 W CB 0.490 29.887 29.460 -0.105 0.000 1.370 143 W HN 0.421 nan 8.180 nan 0.000 0.453 144 F N 4.908 124.674 119.950 -0.305 0.000 2.522 144 F HA 0.544 5.072 4.527 0.000 0.000 0.324 144 F C 0.536 176.086 175.800 -0.417 0.000 1.077 144 F CA -1.213 56.525 58.000 -0.435 0.000 0.944 144 F CB 1.784 40.662 39.000 -0.204 0.000 1.175 144 F HN 0.182 nan 8.300 nan 0.000 0.468 145 R N 1.440 121.802 120.500 -0.230 0.000 2.459 145 R HA 0.353 4.693 4.340 0.000 0.000 0.281 145 R C 1.228 177.543 176.300 0.024 0.000 1.050 145 R CA -0.307 55.746 56.100 -0.078 0.000 1.055 145 R CB 0.821 31.026 30.300 -0.158 0.000 1.045 145 R HN 0.672 nan 8.270 nan 0.000 0.495 146 R N 1.415 121.950 120.500 0.059 0.000 2.133 146 R HA -0.165 4.175 4.340 0.000 0.000 0.247 146 R C 0.272 176.576 176.300 0.007 0.000 1.151 146 R CA 1.667 57.789 56.100 0.037 0.000 0.971 146 R CB -0.088 30.236 30.300 0.041 0.000 0.866 146 R HN 0.631 nan 8.270 nan 0.000 0.447 147 D N 0.718 121.121 120.400 0.004 0.000 2.328 147 D HA -0.011 4.629 4.640 0.000 0.000 0.226 147 D C -0.009 176.283 176.300 -0.013 0.000 1.066 147 D CA 0.460 54.456 54.000 -0.006 0.000 0.861 147 D CB 0.140 40.939 40.800 -0.002 0.000 0.912 147 D HN 0.336 nan 8.370 nan 0.000 0.521 148 E N 0.726 120.918 120.200 -0.013 0.000 2.392 148 E HA 0.056 4.406 4.350 0.000 0.000 0.307 148 E C 1.225 177.801 176.600 -0.040 0.000 1.505 148 E CA -0.232 56.165 56.400 -0.006 0.000 1.716 148 E CB 0.661 30.387 29.700 0.045 0.000 1.450 148 E HN -0.033 nan 8.360 nan 0.000 0.484 149 V N 0.913 120.801 119.914 -0.042 0.000 2.407 149 V HA -0.288 3.832 4.120 0.000 0.000 0.248 149 V C 2.296 178.356 176.094 -0.056 0.000 1.055 149 V CA 1.933 64.198 62.300 -0.058 0.000 1.049 149 V CB -0.199 31.603 31.823 -0.036 0.000 0.662 149 V HN 0.499 nan 8.190 nan 0.000 0.455 150 E N -0.371 119.812 120.200 -0.029 0.000 2.051 150 E HA -0.212 4.138 4.350 0.000 0.000 0.192 150 E C 2.537 179.134 176.600 -0.005 0.000 0.991 150 E CA 0.959 57.351 56.400 -0.014 0.000 0.799 150 E CB 0.015 29.715 29.700 -0.000 0.000 0.748 150 E HN 0.350 nan 8.360 nan 0.000 0.449 151 R N 0.324 120.831 120.500 0.012 0.000 2.081 151 R HA -0.128 4.212 4.340 0.000 0.000 0.235 151 R C 2.390 178.666 176.300 -0.041 0.000 1.131 151 R CA 1.057 57.202 56.100 0.074 0.000 0.960 151 R CB -0.754 29.656 30.300 0.183 0.000 0.856 151 R HN 0.369 nan 8.270 nan 0.000 0.436 152 I N 0.626 121.012 120.570 -0.307 0.000 2.226 152 I HA -0.220 3.951 4.170 0.000 0.000 0.245 152 I C 2.591 178.612 176.117 -0.160 0.000 1.100 152 I CA 1.335 62.303 61.300 -0.554 0.000 1.374 152 I CB -0.574 37.071 38.000 -0.592 0.000 1.057 152 I HN 0.055 nan 8.210 nan 0.000 0.413 153 A N 0.710 123.472 122.820 -0.095 0.000 1.908 153 A HA -0.234 4.086 4.320 0.000 0.000 0.218 153 A C 2.258 179.837 177.584 -0.008 0.000 1.181 153 A CA 1.815 53.826 52.037 -0.043 0.000 0.627 153 A CB -0.612 18.368 19.000 -0.032 0.000 0.818 153 A HN 0.472 nan 8.150 nan 0.000 0.445 154 E N -1.457 118.758 120.200 0.026 0.000 2.077 154 E HA -0.173 4.178 4.350 0.000 0.000 0.193 154 E C 1.799 178.464 176.600 0.108 0.000 0.989 154 E CA 1.171 57.607 56.400 0.060 0.000 0.800 154 E CB -0.307 29.441 29.700 0.080 0.000 0.746 154 E HN 0.675 nan 8.360 nan 0.000 0.452 155 F N 1.950 121.892 119.950 -0.013 0.000 2.069 155 F HA -0.222 4.306 4.527 0.000 0.000 0.298 155 F C 2.043 177.843 175.800 0.000 0.000 1.113 155 F CA 1.361 59.378 58.000 0.028 0.000 1.214 155 F CB -0.370 38.645 39.000 0.025 0.000 0.978 155 F HN -0.103 nan 8.300 nan 0.000 0.474 156 I N -0.080 120.358 120.570 -0.221 0.000 2.208 156 I HA -0.348 3.822 4.170 0.000 0.000 0.245 156 I C 2.431 178.430 176.117 -0.197 0.000 1.097 156 I CA 1.414 62.546 61.300 -0.280 0.000 1.363 156 I CB -0.611 37.311 38.000 -0.129 0.000 1.051 156 I HN 0.190 nan 8.210 nan 0.000 0.413 157 L N -0.311 120.850 121.223 -0.104 0.000 2.131 157 L HA -0.207 4.133 4.340 0.000 0.000 0.210 157 L C 2.652 179.479 176.870 -0.073 0.000 1.092 157 L CA 1.067 55.868 54.840 -0.066 0.000 0.759 157 L CB -0.515 41.528 42.059 -0.026 0.000 0.903 157 L HN 0.152 nan 8.230 nan 0.000 0.435 158 S N -0.133 115.516 115.700 -0.085 0.000 2.382 158 S HA -0.090 4.381 4.470 0.000 0.000 0.228 158 S C 1.928 176.457 174.600 -0.119 0.000 1.027 158 S CA 1.049 59.207 58.200 -0.070 0.000 0.991 158 S CB -0.206 62.983 63.200 -0.018 0.000 0.823 158 S HN 0.304 nan 8.310 nan 0.000 0.469 159 L N 0.481 121.565 121.223 -0.231 0.000 2.131 159 L HA -0.003 4.337 4.340 0.000 0.000 0.210 159 L C 0.163 176.962 176.870 -0.119 0.000 1.092 159 L CA 0.398 55.111 54.840 -0.212 0.000 0.759 159 L CB -0.296 41.568 42.059 -0.324 0.000 0.903 159 L HN 0.217 nan 8.230 nan 0.000 0.435 160 L N 0.000 121.163 121.223 -0.100 0.000 2.949 160 L HA 0.000 4.340 4.340 0.000 0.000 0.249 160 L CA 0.000 54.806 54.840 -0.056 0.000 0.813 160 L CB 0.000 42.036 42.059 -0.038 0.000 0.961 160 L HN 0.000 nan 8.230 nan 0.000 0.502