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 3hx2_1_K DATA FIRST_RESID 0 DATA SEQUENCE RMSSQIRQNY STDVEAAVNS LVNLYLQASY TYLSLGFYFD RDDVALEGVS DATA SEQUENCE HFFRELAEEK REGYERLLKM QNQRGGRALF QDIKKPAEDE WGKTPDAMKA DATA SEQUENCE AMALEKKLNQ ALLDLHALGS ARTDPHLCDF LETHFLDEEV KLIKKMGDHL DATA SEQUENCE TNLHRLG 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 0 R HA 0.000 nan 4.340 nan 0.000 0.208 0 R C 0.000 176.301 176.300 0.002 0.000 0.893 0 R CA 0.000 56.100 56.100 0.000 0.000 0.921 0 R CB 0.000 30.300 30.300 -0.000 0.000 0.687 1 M N 2.500 122.102 119.600 0.003 0.000 2.238 1 M HA 0.440 4.919 4.480 -0.002 0.000 0.347 1 M C -0.267 176.037 176.300 0.006 0.000 1.173 1 M CA -0.037 55.265 55.300 0.004 0.000 1.147 1 M CB 1.385 33.987 32.600 0.003 0.000 1.547 1 M HN 0.588 nan 8.290 nan 0.000 0.455 2 S N 1.832 117.537 115.700 0.008 0.000 2.713 2 S HA 0.477 4.946 4.470 -0.002 0.000 0.283 2 S C -0.020 174.585 174.600 0.008 0.000 1.161 2 S CA -0.960 57.247 58.200 0.012 0.000 0.999 2 S CB 1.649 64.860 63.200 0.018 0.000 1.039 2 S HN 0.843 nan 8.310 nan 0.000 0.548 3 S N 0.223 115.928 115.700 0.009 0.000 2.572 3 S HA 0.047 4.516 4.470 -0.002 0.000 0.279 3 S C 1.475 176.071 174.600 -0.006 0.000 1.341 3 S CA -0.289 57.911 58.200 -0.001 0.000 1.043 3 S CB 0.279 63.476 63.200 -0.007 0.000 0.887 3 S HN 0.829 nan 8.310 nan 0.000 0.516 4 Q N 3.300 123.094 119.800 -0.010 0.000 2.443 4 Q HA -0.100 4.239 4.340 -0.002 0.000 0.213 4 Q C 1.341 177.329 176.000 -0.020 0.000 0.982 4 Q CA 1.705 57.501 55.803 -0.012 0.000 0.894 4 Q CB -0.692 28.038 28.738 -0.013 0.000 0.947 4 Q HN 0.911 nan 8.270 nan 0.000 0.480 5 I N -3.255 117.298 120.570 -0.028 0.000 4.154 5 I HA 0.302 4.470 4.170 -0.002 0.000 0.334 5 I C 0.482 176.567 176.117 -0.053 0.000 1.371 5 I CA -0.831 60.443 61.300 -0.044 0.000 1.110 5 I CB 0.416 38.380 38.000 -0.059 0.000 1.085 5 I HN -0.085 nan 8.210 nan 0.000 0.398 6 R N 3.029 123.512 120.500 -0.030 0.000 2.370 6 R HA 0.270 4.609 4.340 -0.002 0.000 0.309 6 R C -0.696 175.605 176.300 0.003 0.000 1.059 6 R CA 0.190 56.285 56.100 -0.009 0.000 0.981 6 R CB 0.512 30.832 30.300 0.035 0.000 0.972 6 R HN 0.529 nan 8.270 nan 0.000 0.437 7 Q N 3.766 123.568 119.800 0.002 0.000 2.280 7 Q HA 0.079 4.418 4.340 -0.002 0.000 0.259 7 Q C -0.991 175.031 176.000 0.036 0.000 0.964 7 Q CA -0.434 55.374 55.803 0.009 0.000 0.844 7 Q CB 1.162 29.888 28.738 -0.019 0.000 1.334 7 Q HN 0.833 nan 8.270 nan 0.000 0.423 8 N N 2.103 120.836 118.700 0.054 0.000 2.741 8 N HA -0.267 4.472 4.740 -0.002 0.000 0.250 8 N C -2.054 173.541 175.510 0.141 0.000 1.115 8 N CA 0.915 54.007 53.050 0.069 0.000 0.724 8 N CB -0.757 37.761 38.487 0.051 0.000 1.090 8 N HN 0.560 nan 8.380 nan 0.000 0.558 9 Y N 1.029 121.312 120.300 -0.027 0.000 2.402 9 Y HA 0.471 5.020 4.550 -0.002 0.000 0.332 9 Y C 0.061 175.949 175.900 -0.021 0.000 0.960 9 Y CA -0.975 57.108 58.100 -0.028 0.000 1.228 9 Y CB 0.389 38.823 38.460 -0.044 0.000 1.120 9 Y HN 0.230 nan 8.280 nan 0.000 0.491 10 S N 1.448 117.001 115.700 -0.245 0.000 2.592 10 S HA 0.114 4.582 4.470 -0.002 0.000 0.271 10 S C 1.297 175.692 174.600 -0.341 0.000 1.326 10 S CA 0.010 58.077 58.200 -0.222 0.000 1.024 10 S CB 1.221 64.332 63.200 -0.148 0.000 0.921 10 S HN 0.764 nan 8.310 nan 0.000 0.527 11 T N -0.889 113.549 114.554 -0.195 0.000 2.867 11 T HA -0.139 4.210 4.350 -0.002 0.000 0.268 11 T C 0.871 175.468 174.700 -0.171 0.000 1.057 11 T CA 1.567 63.566 62.100 -0.168 0.000 1.136 11 T CB -0.846 67.968 68.868 -0.090 0.000 0.874 11 T HN 0.621 nan 8.240 nan 0.000 0.466 12 D N 1.257 121.568 120.400 -0.148 0.000 2.092 12 D HA -0.070 4.569 4.640 -0.002 0.000 0.193 12 D C 2.267 178.480 176.300 -0.144 0.000 0.994 12 D CA 1.165 55.096 54.000 -0.115 0.000 0.828 12 D CB -0.534 40.215 40.800 -0.085 0.000 0.963 12 D HN 0.271 nan 8.370 nan 0.000 0.450 13 V N 0.561 120.341 119.914 -0.223 0.000 2.295 13 V HA -0.254 3.864 4.120 -0.002 0.000 0.246 13 V C 2.342 178.279 176.094 -0.262 0.000 1.049 13 V CA 1.917 64.073 62.300 -0.241 0.000 1.024 13 V CB -0.549 31.073 31.823 -0.336 0.000 0.648 13 V HN 0.258 nan 8.190 nan 0.000 0.447 14 E N 0.162 120.090 120.200 -0.454 0.000 2.086 14 E HA -0.307 4.042 4.350 -0.002 0.000 0.200 14 E C 2.176 178.723 176.600 -0.089 0.000 1.012 14 E CA 1.795 58.048 56.400 -0.244 0.000 0.812 14 E CB -0.248 29.323 29.700 -0.216 0.000 0.743 14 E HN 0.582 nan 8.360 nan 0.000 0.453 15 A N 1.163 123.923 122.820 -0.101 0.000 1.841 15 A HA -0.058 4.261 4.320 -0.002 0.000 0.214 15 A C 2.480 180.040 177.584 -0.041 0.000 1.195 15 A CA 1.918 53.919 52.037 -0.061 0.000 0.611 15 A CB -1.083 17.882 19.000 -0.059 0.000 0.835 15 A HN 0.432 nan 8.150 nan 0.000 0.443 16 A N -0.660 122.136 122.820 -0.040 0.000 2.042 16 A HA -0.065 4.253 4.320 -0.002 0.000 0.222 16 A C 2.203 179.794 177.584 0.012 0.000 1.167 16 A CA 2.038 54.067 52.037 -0.013 0.000 0.649 16 A CB -0.895 18.098 19.000 -0.012 0.000 0.809 16 A HN 0.416 nan 8.150 nan 0.000 0.457 17 V N 0.540 120.465 119.914 0.019 0.000 2.283 17 V HA -0.212 3.906 4.120 -0.002 0.000 0.243 17 V C 2.256 178.373 176.094 0.037 0.000 1.039 17 V CA 1.948 64.282 62.300 0.057 0.000 1.016 17 V CB -0.868 31.014 31.823 0.098 0.000 0.650 17 V HN 0.554 nan 8.190 nan 0.000 0.449 18 N N 0.078 118.772 118.700 -0.010 0.000 2.205 18 N HA -0.163 4.576 4.740 -0.002 0.000 0.186 18 N C 2.139 177.633 175.510 -0.027 0.000 1.015 18 N CA 1.806 54.816 53.050 -0.067 0.000 0.862 18 N CB -0.345 38.075 38.487 -0.112 0.000 0.986 18 N HN 0.467 nan 8.380 nan 0.000 0.429 19 S N 0.571 116.269 115.700 -0.003 0.000 2.355 19 S HA -0.034 4.435 4.470 -0.002 0.000 0.222 19 S C 1.836 176.462 174.600 0.043 0.000 1.031 19 S CA 0.405 58.612 58.200 0.013 0.000 0.993 19 S CB -0.271 62.932 63.200 0.005 0.000 0.859 19 S HN 0.192 nan 8.310 nan 0.000 0.453 20 L N 1.938 123.199 121.223 0.064 0.000 2.131 20 L HA 0.038 4.377 4.340 -0.002 0.000 0.210 20 L C 2.219 179.231 176.870 0.237 0.000 1.092 20 L CA 1.465 56.376 54.840 0.117 0.000 0.759 20 L CB -0.799 41.330 42.059 0.116 0.000 0.903 20 L HN 0.232 nan 8.230 nan 0.000 0.435 21 V N 0.130 120.158 119.914 0.191 0.000 2.261 21 V HA -0.307 3.812 4.120 -0.002 0.000 0.246 21 V C 2.524 178.737 176.094 0.198 0.000 1.047 21 V CA 2.053 64.496 62.300 0.240 0.000 1.015 21 V CB -0.937 30.970 31.823 0.139 0.000 0.642 21 V HN 0.638 nan 8.190 nan 0.000 0.446 22 N N 0.343 119.113 118.700 0.116 0.000 2.104 22 N HA -0.187 4.552 4.740 -0.002 0.000 0.190 22 N C 1.904 177.460 175.510 0.078 0.000 1.024 22 N CA 1.696 54.800 53.050 0.089 0.000 0.853 22 N CB -0.124 38.403 38.487 0.066 0.000 1.008 22 N HN 0.407 nan 8.380 nan 0.000 0.424 23 L N 0.422 121.683 121.223 0.064 0.000 2.191 23 L HA -0.080 4.258 4.340 -0.002 0.000 0.212 23 L C 1.697 178.552 176.870 -0.026 0.000 1.103 23 L CA 1.414 56.251 54.840 -0.005 0.000 0.769 23 L CB -0.800 41.220 42.059 -0.064 0.000 0.908 23 L HN 0.169 nan 8.230 nan 0.000 0.438 24 Y N -1.205 119.160 120.300 0.109 0.000 2.243 24 Y HA -0.091 4.458 4.550 -0.002 0.000 0.293 24 Y C 2.310 178.327 175.900 0.195 0.000 1.124 24 Y CA 1.285 59.503 58.100 0.198 0.000 1.159 24 Y CB -0.047 38.589 38.460 0.293 0.000 1.008 24 Y HN 0.082 nan 8.280 nan 0.000 0.527 25 L N -0.162 121.141 121.223 0.133 0.000 2.079 25 L HA -0.301 4.038 4.340 -0.002 0.000 0.210 25 L C 2.522 179.457 176.870 0.109 0.000 1.081 25 L CA 1.629 56.404 54.840 -0.108 0.000 0.752 25 L CB -0.466 41.439 42.059 -0.256 0.000 0.896 25 L HN 0.293 nan 8.230 nan 0.000 0.433 26 Q N -0.482 119.396 119.800 0.130 0.000 2.046 26 Q HA -0.213 4.126 4.340 -0.002 0.000 0.200 26 Q C 2.312 178.414 176.000 0.170 0.000 0.975 26 Q CA 1.675 57.575 55.803 0.163 0.000 0.836 26 Q CB -0.085 28.706 28.738 0.090 0.000 0.896 26 Q HN 0.539 nan 8.270 nan 0.000 0.428 27 A N -0.124 122.778 122.820 0.138 0.000 1.930 27 A HA -0.177 4.142 4.320 -0.002 0.000 0.217 27 A C 2.143 179.899 177.584 0.287 0.000 1.175 27 A CA 1.684 53.795 52.037 0.122 0.000 0.627 27 A CB -0.911 18.153 19.000 0.106 0.000 0.815 27 A HN 0.448 nan 8.150 nan 0.000 0.443 28 S N -1.770 114.161 115.700 0.386 0.000 2.370 28 S HA -0.213 4.256 4.470 -0.002 0.000 0.226 28 S C 1.964 176.811 174.600 0.411 0.000 1.033 28 S CA 1.730 60.195 58.200 0.442 0.000 1.011 28 S CB -0.552 62.933 63.200 0.476 0.000 0.852 28 S HN 0.592 nan 8.310 nan 0.000 0.457 29 Y N 2.511 122.924 120.300 0.188 0.000 2.114 29 Y HA -0.072 4.477 4.550 -0.002 0.000 0.284 29 Y C 2.725 178.704 175.900 0.132 0.000 1.143 29 Y CA 1.870 60.059 58.100 0.149 0.000 1.135 29 Y CB -1.339 37.182 38.460 0.101 0.000 0.980 29 Y HN 0.305 nan 8.280 nan 0.000 0.499 30 T N 0.032 114.697 114.554 0.187 0.000 2.635 30 T HA -0.277 4.072 4.350 -0.002 0.000 0.267 30 T C 1.699 176.331 174.700 -0.113 0.000 1.040 30 T CA 2.128 64.202 62.100 -0.044 0.000 1.156 30 T CB -0.815 67.930 68.868 -0.205 0.000 0.863 30 T HN 0.325 nan 8.240 nan 0.000 0.430 31 Y N 0.883 121.199 120.300 0.027 0.000 2.274 31 Y HA -0.016 4.533 4.550 -0.002 0.000 0.290 31 Y C 2.178 178.132 175.900 0.091 0.000 1.145 31 Y CA 0.238 58.352 58.100 0.024 0.000 1.203 31 Y CB -0.766 37.788 38.460 0.157 0.000 0.984 31 Y HN 0.120 nan 8.280 nan 0.000 0.533 32 L N -0.834 120.606 121.223 0.362 0.000 2.017 32 L HA -0.185 4.154 4.340 -0.002 0.000 0.208 32 L C 2.544 179.670 176.870 0.425 0.000 1.073 32 L CA 2.219 57.296 54.840 0.395 0.000 0.745 32 L CB -1.330 41.001 42.059 0.453 0.000 0.894 32 L HN 0.171 nan 8.230 nan 0.000 0.432 33 S N -0.918 114.987 115.700 0.342 0.000 2.356 33 S HA -0.179 4.289 4.470 -0.002 0.000 0.223 33 S C 2.117 176.878 174.600 0.269 0.000 1.032 33 S CA 1.648 60.054 58.200 0.343 0.000 1.005 33 S CB -0.488 62.897 63.200 0.310 0.000 0.867 33 S HN 0.495 nan 8.310 nan 0.000 0.449 34 L N 0.839 121.986 121.223 -0.127 0.000 2.083 34 L HA -0.020 4.319 4.340 -0.002 0.000 0.209 34 L C 2.674 179.577 176.870 0.055 0.000 1.083 34 L CA 1.243 55.775 54.840 -0.514 0.000 0.752 34 L CB -0.853 40.518 42.059 -1.147 0.000 0.899 34 L HN 0.518 nan 8.230 nan 0.000 0.433 35 G N -0.709 108.192 108.800 0.169 0.000 2.433 35 G HA2 -0.275 3.684 3.960 -0.002 0.000 0.216 35 G HA3 -0.275 3.684 3.960 -0.002 0.000 0.216 35 G C 1.352 176.315 174.900 0.104 0.000 1.186 35 G CA 0.569 45.781 45.100 0.186 0.000 0.779 35 G HN 0.266 nan 8.290 nan 0.000 0.543 36 F N -0.616 119.491 119.950 0.260 0.000 2.293 36 F HA 0.043 4.569 4.527 -0.002 0.000 0.300 36 F C 2.300 178.228 175.800 0.214 0.000 1.086 36 F CA 0.794 58.925 58.000 0.219 0.000 1.375 36 F CB -0.279 38.832 39.000 0.185 0.000 1.045 36 F HN 0.190 nan 8.300 nan 0.000 0.516 37 Y N 0.289 120.743 120.300 0.258 0.000 2.081 37 Y HA -0.310 4.238 4.550 -0.002 0.000 0.280 37 Y C 1.809 177.685 175.900 -0.039 0.000 1.163 37 Y CA 1.489 59.639 58.100 0.082 0.000 1.135 37 Y CB -1.097 37.385 38.460 0.036 0.000 0.970 37 Y HN 0.020 nan 8.280 nan 0.000 0.498 38 F N 0.087 120.027 119.950 -0.017 0.000 2.699 38 F HA -0.029 4.497 4.527 -0.002 0.000 0.298 38 F C 1.941 177.709 175.800 -0.053 0.000 1.154 38 F CA 1.329 59.261 58.000 -0.113 0.000 1.457 38 F CB -0.375 38.662 39.000 0.061 0.000 1.106 38 F HN 0.144 nan 8.300 nan 0.000 0.585 39 D N 0.033 120.517 120.400 0.141 0.000 2.333 39 D HA -0.019 4.619 4.640 -0.002 0.000 0.208 39 D C 0.790 177.142 176.300 0.087 0.000 0.984 39 D CA 0.162 54.238 54.000 0.127 0.000 0.873 39 D CB 0.161 41.061 40.800 0.166 0.000 0.935 39 D HN 0.043 nan 8.370 nan 0.000 0.521 40 R N 1.042 121.555 120.500 0.022 0.000 2.698 40 R HA 0.020 4.358 4.340 -0.002 0.000 0.266 40 R C 1.438 177.726 176.300 -0.020 0.000 1.026 40 R CA 0.630 56.726 56.100 -0.007 0.000 1.102 40 R CB 0.443 30.695 30.300 -0.080 0.000 0.978 40 R HN 0.294 nan 8.270 nan 0.000 0.436 41 D N 2.263 122.665 120.400 0.002 0.000 2.263 41 D HA -0.203 4.436 4.640 -0.002 0.000 0.208 41 D C 0.475 176.767 176.300 -0.014 0.000 0.971 41 D CA 1.178 55.179 54.000 0.003 0.000 0.867 41 D CB -0.032 40.776 40.800 0.012 0.000 0.929 41 D HN 0.677 nan 8.370 nan 0.000 0.492 42 D N 0.797 121.176 120.400 -0.034 0.000 2.340 42 D HA -0.047 4.592 4.640 -0.002 0.000 0.220 42 D C 1.755 178.013 176.300 -0.070 0.000 1.039 42 D CA 0.035 54.012 54.000 -0.039 0.000 0.866 42 D CB 0.517 41.298 40.800 -0.032 0.000 0.913 42 D HN 0.259 nan 8.370 nan 0.000 0.523 43 V N 0.683 120.531 119.914 -0.110 0.000 2.840 43 V HA 0.284 4.402 4.120 -0.002 0.000 0.234 43 V C 1.161 177.244 176.094 -0.018 0.000 1.159 43 V CA 0.409 62.626 62.300 -0.138 0.000 1.194 43 V CB -0.618 30.967 31.823 -0.397 0.000 0.971 43 V HN 0.340 nan 8.190 nan 0.000 0.494 44 A N 1.082 123.901 122.820 -0.002 0.000 2.251 44 A HA -0.197 4.122 4.320 -0.002 0.000 0.283 44 A C -0.065 177.562 177.584 0.072 0.000 1.415 44 A CA 0.875 52.935 52.037 0.039 0.000 0.742 44 A CB -1.852 17.163 19.000 0.025 0.000 1.151 44 A HN 0.489 nan 8.150 nan 0.000 0.354 45 L N 0.599 121.896 121.223 0.123 0.000 2.529 45 L HA 0.230 4.569 4.340 -0.002 0.000 0.246 45 L C 1.386 178.307 176.870 0.086 0.000 1.394 45 L CA 0.014 54.921 54.840 0.112 0.000 0.906 45 L CB 0.827 42.991 42.059 0.176 0.000 1.170 45 L HN 0.789 nan 8.230 nan 0.000 0.501 46 E N 1.578 121.813 120.200 0.058 0.000 2.097 46 E HA -0.219 4.130 4.350 -0.002 0.000 0.196 46 E C 1.881 178.509 176.600 0.047 0.000 1.000 46 E CA 1.810 58.240 56.400 0.050 0.000 0.804 46 E CB 0.279 29.991 29.700 0.019 0.000 0.740 46 E HN 0.802 nan 8.360 nan 0.000 0.454 47 G N 0.326 109.134 108.800 0.014 0.000 2.446 47 G HA2 -0.257 3.702 3.960 -0.002 0.000 0.217 47 G HA3 -0.257 3.702 3.960 -0.002 0.000 0.217 47 G C 1.637 176.536 174.900 -0.000 0.000 1.168 47 G CA 1.148 46.256 45.100 0.014 0.000 0.771 47 G HN 0.251 nan 8.290 nan 0.000 0.551 48 V N 0.789 120.630 119.914 -0.121 0.000 2.358 48 V HA -0.159 3.960 4.120 -0.002 0.000 0.246 48 V C 2.987 179.030 176.094 -0.084 0.000 1.047 48 V CA 2.078 64.189 62.300 -0.315 0.000 1.035 48 V CB -0.459 30.953 31.823 -0.685 0.000 0.658 48 V HN 0.494 nan 8.190 nan 0.000 0.452 49 S N -0.165 115.577 115.700 0.070 0.000 2.353 49 S HA -0.343 4.126 4.470 -0.002 0.000 0.222 49 S C 2.139 176.830 174.600 0.152 0.000 1.035 49 S CA 2.360 60.678 58.200 0.197 0.000 1.025 49 S CB -0.484 62.807 63.200 0.152 0.000 0.902 49 S HN 0.798 nan 8.310 nan 0.000 0.440 50 H N -0.042 119.036 119.070 0.014 0.000 2.352 50 H HA -0.106 4.449 4.556 -0.002 0.000 0.299 50 H C 1.782 177.087 175.328 -0.038 0.000 1.097 50 H CA 2.266 58.301 56.048 -0.022 0.000 1.311 50 H CB -0.865 28.878 29.762 -0.031 0.000 1.377 50 H HN 0.551 nan 8.280 nan 0.000 0.504 51 F N -0.239 119.574 119.950 -0.228 0.000 2.065 51 F HA -0.269 4.257 4.527 -0.002 0.000 0.298 51 F C 1.805 177.316 175.800 -0.481 0.000 1.112 51 F CA 1.882 59.627 58.000 -0.424 0.000 1.212 51 F CB -0.505 38.142 39.000 -0.589 0.000 0.975 51 F HN 0.181 nan 8.300 nan 0.000 0.476 52 F N 0.146 120.204 119.950 0.181 0.000 2.325 52 F HA -0.041 4.484 4.527 -0.002 0.000 0.299 52 F C 2.385 178.131 175.800 -0.090 0.000 1.090 52 F CA 0.807 58.858 58.000 0.085 0.000 1.392 52 F CB -0.401 38.721 39.000 0.204 0.000 1.053 52 F HN -0.193 nan 8.300 nan 0.000 0.521 53 R N 0.460 120.978 120.500 0.029 0.000 2.092 53 R HA -0.139 4.200 4.340 -0.002 0.000 0.231 53 R C 1.916 178.121 176.300 -0.159 0.000 1.119 53 R CA 1.520 57.585 56.100 -0.059 0.000 0.970 53 R CB -0.483 29.755 30.300 -0.105 0.000 0.864 53 R HN 0.395 nan 8.270 nan 0.000 0.440 54 E N 0.956 120.964 120.200 -0.320 0.000 2.031 54 E HA -0.169 4.179 4.350 -0.002 0.000 0.193 54 E C 2.107 178.514 176.600 -0.321 0.000 0.994 54 E CA 1.022 57.203 56.400 -0.364 0.000 0.800 54 E CB -0.166 29.223 29.700 -0.518 0.000 0.752 54 E HN 0.228 nan 8.360 nan 0.000 0.447 55 L N 0.723 121.681 121.223 -0.441 0.000 2.129 55 L HA -0.244 4.095 4.340 -0.002 0.000 0.212 55 L C 2.530 179.172 176.870 -0.380 0.000 1.087 55 L CA 0.957 55.465 54.840 -0.554 0.000 0.757 55 L CB -0.434 40.999 42.059 -1.044 0.000 0.896 55 L HN 0.182 nan 8.230 nan 0.000 0.434 56 A N -0.424 122.282 122.820 -0.189 0.000 1.902 56 A HA -0.252 4.067 4.320 -0.002 0.000 0.217 56 A C 2.180 179.806 177.584 0.070 0.000 1.181 56 A CA 1.892 53.982 52.037 0.088 0.000 0.623 56 A CB -0.398 18.698 19.000 0.161 0.000 0.818 56 A HN 0.341 nan 8.150 nan 0.000 0.443 57 E N 0.091 120.276 120.200 -0.025 0.000 2.152 57 E HA -0.102 4.247 4.350 -0.002 0.000 0.192 57 E C 1.927 178.487 176.600 -0.067 0.000 0.983 57 E CA 1.263 57.638 56.400 -0.041 0.000 0.818 57 E CB -0.185 29.471 29.700 -0.074 0.000 0.758 57 E HN 0.725 nan 8.360 nan 0.000 0.467 58 E N -0.029 120.119 120.200 -0.085 0.000 2.077 58 E HA -0.162 4.187 4.350 -0.002 0.000 0.193 58 E C 1.791 178.394 176.600 0.006 0.000 0.989 58 E CA 0.898 57.255 56.400 -0.073 0.000 0.800 58 E CB 0.028 29.671 29.700 -0.096 0.000 0.746 58 E HN 0.056 nan 8.360 nan 0.000 0.452 59 K N 0.808 121.282 120.400 0.123 0.000 2.211 59 K HA -0.099 4.219 4.320 -0.002 0.000 0.203 59 K C 1.993 178.695 176.600 0.169 0.000 1.050 59 K CA 0.589 57.069 56.287 0.321 0.000 0.945 59 K CB -0.260 32.553 32.500 0.523 0.000 0.732 59 K HN 0.086 nan 8.250 nan 0.000 0.451 60 R N 1.715 122.205 120.500 -0.016 0.000 2.070 60 R HA -0.138 4.200 4.340 -0.002 0.000 0.233 60 R C 1.824 177.696 176.300 -0.714 0.000 1.137 60 R CA 1.694 57.496 56.100 -0.495 0.000 0.945 60 R CB -0.023 30.159 30.300 -0.196 0.000 0.845 60 R HN 0.220 nan 8.270 nan 0.000 0.430 61 E N -0.855 119.147 120.200 -0.330 0.000 2.160 61 E HA -0.151 4.198 4.350 -0.002 0.000 0.195 61 E C 1.846 178.297 176.600 -0.248 0.000 0.991 61 E CA 1.119 57.359 56.400 -0.267 0.000 0.810 61 E CB -0.221 29.366 29.700 -0.188 0.000 0.742 61 E HN 0.601 nan 8.360 nan 0.000 0.466 62 G N 1.109 109.786 108.800 -0.205 0.000 2.453 62 G HA2 -0.305 3.653 3.960 -0.002 0.000 0.215 62 G HA3 -0.305 3.653 3.960 -0.002 0.000 0.215 62 G C 1.501 176.360 174.900 -0.069 0.000 1.201 62 G CA 1.260 46.274 45.100 -0.144 0.000 0.784 62 G HN 0.465 nan 8.290 nan 0.000 0.545 63 Y N 0.255 120.530 120.300 -0.041 0.000 2.373 63 Y HA 0.237 4.786 4.550 -0.002 0.000 0.293 63 Y C 2.332 178.304 175.900 0.122 0.000 1.129 63 Y CA 1.089 59.237 58.100 0.080 0.000 1.226 63 Y CB -0.375 38.200 38.460 0.192 0.000 1.000 63 Y HN 0.290 nan 8.280 nan 0.000 0.549 64 E N 0.888 121.027 120.200 -0.102 0.000 2.072 64 E HA -0.167 4.181 4.350 -0.002 0.000 0.190 64 E C 2.199 178.830 176.600 0.052 0.000 0.982 64 E CA 0.871 57.264 56.400 -0.013 0.000 0.803 64 E CB -0.185 29.419 29.700 -0.159 0.000 0.755 64 E HN 0.519 nan 8.360 nan 0.000 0.453 65 R N 1.004 121.522 120.500 0.031 0.000 2.081 65 R HA -0.125 4.213 4.340 -0.002 0.000 0.235 65 R C 2.373 178.862 176.300 0.314 0.000 1.131 65 R CA 0.960 57.118 56.100 0.097 0.000 0.960 65 R CB -0.173 30.099 30.300 -0.046 0.000 0.856 65 R HN 0.127 nan 8.270 nan 0.000 0.436 66 L N 0.486 121.934 121.223 0.374 0.000 2.056 66 L HA -0.169 4.170 4.340 -0.002 0.000 0.207 66 L C 2.355 179.330 176.870 0.174 0.000 1.078 66 L CA 1.089 56.147 54.840 0.365 0.000 0.749 66 L CB -0.209 42.030 42.059 0.301 0.000 0.901 66 L HN 0.282 nan 8.230 nan 0.000 0.433 67 L N -0.664 120.666 121.223 0.178 0.000 2.093 67 L HA -0.228 4.111 4.340 -0.002 0.000 0.208 67 L C 2.604 179.515 176.870 0.068 0.000 1.085 67 L CA 0.949 55.870 54.840 0.135 0.000 0.755 67 L CB -0.380 41.814 42.059 0.225 0.000 0.904 67 L HN 0.163 nan 8.230 nan 0.000 0.435 68 K N 0.115 120.552 120.400 0.062 0.000 2.026 68 K HA -0.200 4.119 4.320 -0.002 0.000 0.208 68 K C 2.125 178.690 176.600 -0.058 0.000 1.048 68 K CA 1.503 57.798 56.287 0.012 0.000 0.929 68 K CB -0.275 32.236 32.500 0.018 0.000 0.713 68 K HN 0.056 nan 8.250 nan 0.000 0.439 69 M N 0.601 120.132 119.600 -0.115 0.000 2.117 69 M HA -0.216 4.263 4.480 -0.002 0.000 0.262 69 M C 2.028 178.162 176.300 -0.276 0.000 1.065 69 M CA 1.897 57.006 55.300 -0.318 0.000 1.114 69 M CB -0.516 31.596 32.600 -0.813 0.000 1.361 69 M HN 0.258 nan 8.290 nan 0.000 0.408 70 Q N 0.882 120.585 119.800 -0.160 0.000 2.077 70 Q HA -0.219 4.120 4.340 -0.002 0.000 0.206 70 Q C 1.424 177.330 176.000 -0.156 0.000 0.989 70 Q CA 2.879 58.614 55.803 -0.115 0.000 0.853 70 Q CB -0.431 28.301 28.738 -0.010 0.000 0.907 70 Q HN 0.688 nan 8.270 nan 0.000 0.418 71 N N -0.741 117.896 118.700 -0.105 0.000 2.166 71 N HA -0.142 4.596 4.740 -0.002 0.000 0.186 71 N C 1.676 177.101 175.510 -0.141 0.000 1.019 71 N CA 1.372 54.368 53.050 -0.091 0.000 0.856 71 N CB -0.048 38.412 38.487 -0.045 0.000 0.993 71 N HN 0.339 nan 8.380 nan 0.000 0.426 72 Q N -0.068 119.625 119.800 -0.178 0.000 2.124 72 Q HA -0.017 4.322 4.340 -0.002 0.000 0.202 72 Q C 1.343 177.166 176.000 -0.295 0.000 0.977 72 Q CA 0.874 56.556 55.803 -0.202 0.000 0.850 72 Q CB 0.111 28.736 28.738 -0.189 0.000 0.901 72 Q HN 0.285 nan 8.270 nan 0.000 0.429 73 R N -0.842 119.389 120.500 -0.449 0.000 2.275 73 R HA 0.027 4.366 4.340 -0.002 0.000 0.199 73 R C 1.314 177.349 176.300 -0.442 0.000 0.989 73 R CA 0.872 56.574 56.100 -0.663 0.000 1.016 73 R CB 0.090 29.503 30.300 -1.479 0.000 0.918 73 R HN 0.482 nan 8.270 nan 0.000 0.473 74 G N -0.465 108.180 108.800 -0.259 0.000 2.159 74 G HA2 -0.210 3.749 3.960 -0.002 0.000 0.227 74 G HA3 -0.210 3.749 3.960 -0.002 0.000 0.227 74 G C 0.536 175.435 174.900 -0.002 0.000 0.986 74 G CA -0.012 45.029 45.100 -0.098 0.000 0.651 74 G HN 0.619 nan 8.290 nan 0.000 0.523 75 G N -0.696 108.109 108.800 0.009 0.000 2.616 75 G HA2 0.573 4.531 3.960 -0.002 0.000 0.268 75 G HA3 0.573 4.531 3.960 -0.002 0.000 0.268 75 G C -0.159 174.775 174.900 0.058 0.000 1.213 75 G CA -0.490 44.714 45.100 0.175 0.000 0.926 75 G HN 0.339 nan 8.290 nan 0.000 0.523 76 R N -0.465 120.063 120.500 0.046 0.000 2.532 76 R HA 0.534 4.872 4.340 -0.002 0.000 0.297 76 R C -0.196 176.077 176.300 -0.045 0.000 0.984 76 R CA -0.790 55.312 56.100 0.003 0.000 0.884 76 R CB 1.526 31.829 30.300 0.005 0.000 1.182 76 R HN 0.658 nan 8.270 nan 0.000 0.442 77 A N 4.148 126.917 122.820 -0.085 0.000 2.450 77 A HA 0.496 4.815 4.320 -0.002 0.000 0.255 77 A C -0.225 177.174 177.584 -0.308 0.000 1.096 77 A CA -0.119 51.761 52.037 -0.261 0.000 0.778 77 A CB 0.232 19.036 19.000 -0.327 0.000 1.031 77 A HN 0.609 nan 8.150 nan 0.000 0.494 78 L N 3.109 124.088 121.223 -0.407 0.000 2.415 78 L HA 0.410 4.749 4.340 -0.002 0.000 0.268 78 L C -1.248 175.428 176.870 -0.322 0.000 0.984 78 L CA -0.218 54.476 54.840 -0.243 0.000 0.853 78 L CB 1.166 43.162 42.059 -0.106 0.000 1.215 78 L HN 0.679 nan 8.230 nan 0.000 0.419 79 F N 1.746 121.705 119.950 0.015 0.000 2.375 79 F HA 0.490 5.016 4.527 -0.002 0.000 0.333 79 F C 0.609 176.412 175.800 0.005 0.000 1.104 79 F CA -0.362 57.642 58.000 0.006 0.000 1.149 79 F CB 1.002 40.000 39.000 -0.002 0.000 1.190 79 F HN 0.377 nan 8.300 nan 0.000 0.533 80 Q N 0.649 120.564 119.800 0.192 0.000 2.416 80 Q HA 0.303 4.642 4.340 -0.002 0.000 0.279 80 Q C -1.177 174.885 176.000 0.103 0.000 1.101 80 Q CA -1.111 54.758 55.803 0.110 0.000 0.830 80 Q CB 1.568 30.345 28.738 0.066 0.000 1.402 80 Q HN 0.533 nan 8.270 nan 0.000 0.445 81 D N 0.612 121.055 120.400 0.072 0.000 2.443 81 D HA 0.067 4.706 4.640 -0.002 0.000 0.234 81 D C -0.233 176.111 176.300 0.072 0.000 1.172 81 D CA 0.673 54.710 54.000 0.062 0.000 0.878 81 D CB 0.425 41.256 40.800 0.052 0.000 1.204 81 D HN 0.254 nan 8.370 nan 0.000 0.453 82 I N 1.833 122.453 120.570 0.082 0.000 2.307 82 I HA 0.110 4.279 4.170 -0.002 0.000 0.289 82 I C 0.625 176.845 176.117 0.172 0.000 1.021 82 I CA -0.750 60.622 61.300 0.121 0.000 1.224 82 I CB 0.873 38.937 38.000 0.106 0.000 1.376 82 I HN 0.150 nan 8.210 nan 0.000 0.470 83 K N 7.483 127.956 120.400 0.121 0.000 2.448 83 K HA 0.060 4.379 4.320 -0.002 0.000 0.278 83 K C 0.139 176.774 176.600 0.058 0.000 1.009 83 K CA -0.279 56.054 56.287 0.077 0.000 0.995 83 K CB 0.650 33.172 32.500 0.037 0.000 0.917 83 K HN 0.558 nan 8.250 nan 0.000 0.481 84 K N 4.062 124.443 120.400 -0.033 0.000 2.219 84 K HA 0.229 4.548 4.320 -0.002 0.000 0.258 84 K C -2.417 174.040 176.600 -0.239 0.000 1.008 84 K CA -1.477 54.651 56.287 -0.266 0.000 0.928 84 K CB 0.083 32.473 32.500 -0.184 0.000 0.983 84 K HN 0.270 nan 8.250 nan 0.000 0.484 85 P HA -0.087 nan 4.420 nan 0.000 0.266 85 P C -0.111 177.143 177.300 -0.078 0.000 1.193 85 P CA 0.105 63.153 63.100 -0.088 0.000 0.770 85 P CB 0.639 32.367 31.700 0.047 0.000 0.836 86 A N 2.084 124.891 122.820 -0.022 0.000 2.216 86 A HA -0.074 4.244 4.320 -0.002 0.000 0.214 86 A C 0.733 178.134 177.584 -0.305 0.000 1.160 86 A CA 1.309 53.276 52.037 -0.117 0.000 0.725 86 A CB -0.395 18.571 19.000 -0.055 0.000 0.784 86 A HN 0.511 nan 8.150 nan 0.000 0.472 87 E N -1.834 118.052 120.200 -0.523 0.000 2.446 87 E HA 0.304 4.653 4.350 -0.002 0.000 0.276 87 E C -0.926 175.253 176.600 -0.702 0.000 0.969 87 E CA -0.589 55.293 56.400 -0.863 0.000 0.800 87 E CB 0.978 29.629 29.700 -1.749 0.000 1.341 87 E HN 0.161 nan 8.360 nan 0.000 0.460 88 D N 0.073 120.081 120.400 -0.654 0.000 2.473 88 D HA 0.133 4.772 4.640 -0.002 0.000 0.242 88 D C -0.448 175.571 176.300 -0.469 0.000 1.106 88 D CA 0.473 54.240 54.000 -0.387 0.000 0.854 88 D CB 1.585 42.248 40.800 -0.229 0.000 1.192 88 D HN 0.286 nan 8.370 nan 0.000 0.503 89 E N -0.582 119.146 120.200 -0.787 0.000 2.317 89 E HA 0.277 4.625 4.350 -0.002 0.000 0.270 89 E C -0.641 175.145 176.600 -1.357 0.000 0.885 89 E CA -0.632 55.239 56.400 -0.882 0.000 0.760 89 E CB 1.907 31.359 29.700 -0.413 0.000 1.227 89 E HN -0.011 nan 8.360 nan 0.000 0.434 90 W N 1.242 121.674 121.300 -1.447 0.000 2.862 90 W HA 0.320 4.979 4.660 -0.002 0.000 0.376 90 W C 1.054 177.338 176.519 -0.391 0.000 1.028 90 W CA 0.296 57.157 57.345 -0.807 0.000 1.757 90 W CB 0.889 29.928 29.460 -0.701 0.000 1.128 90 W HN 0.989 nan 8.180 nan 0.000 0.566 91 G N 1.638 110.340 108.800 -0.163 0.000 2.561 91 G HA2 -0.311 3.648 3.960 -0.002 0.000 0.289 91 G HA3 -0.311 3.648 3.960 -0.002 0.000 0.289 91 G C 0.306 175.363 174.900 0.262 0.000 1.169 91 G CA 0.255 45.412 45.100 0.094 0.000 0.980 91 G HN 0.113 nan 8.290 nan 0.000 0.550 92 K N 0.091 120.631 120.400 0.233 0.000 2.168 92 K HA 0.579 4.898 4.320 -0.002 0.000 0.239 92 K C 1.801 178.632 176.600 0.384 0.000 0.999 92 K CA -0.057 56.401 56.287 0.285 0.000 0.900 92 K CB 1.066 33.670 32.500 0.172 0.000 1.111 92 K HN 0.473 nan 8.250 nan 0.000 0.452 93 T N 1.605 116.396 114.554 0.395 0.000 2.620 93 T HA -0.163 4.186 4.350 -0.002 0.000 0.267 93 T C -1.181 173.627 174.700 0.180 0.000 1.044 93 T CA 1.697 63.965 62.100 0.281 0.000 1.161 93 T CB -1.006 67.910 68.868 0.081 0.000 0.862 93 T HN 0.487 nan 8.240 nan 0.000 0.438 94 P HA -0.021 nan 4.420 nan 0.000 0.220 94 P C 1.064 178.444 177.300 0.133 0.000 1.148 94 P CA 0.970 64.134 63.100 0.107 0.000 0.803 94 P CB -0.076 31.675 31.700 0.086 0.000 0.782 95 D N -0.487 120.013 120.400 0.166 0.000 2.103 95 D HA -0.079 4.560 4.640 -0.002 0.000 0.199 95 D C 2.020 178.444 176.300 0.206 0.000 0.978 95 D CA 1.361 55.458 54.000 0.163 0.000 0.829 95 D CB -0.697 40.195 40.800 0.152 0.000 0.981 95 D HN 0.057 nan 8.370 nan 0.000 0.464 96 A N 1.196 124.186 122.820 0.283 0.000 1.883 96 A HA -0.197 4.122 4.320 -0.002 0.000 0.217 96 A C 2.190 179.904 177.584 0.217 0.000 1.186 96 A CA 1.768 53.962 52.037 0.262 0.000 0.624 96 A CB -0.556 18.730 19.000 0.476 0.000 0.822 96 A HN 0.116 nan 8.150 nan 0.000 0.444 97 M N -0.263 119.470 119.600 0.222 0.000 2.213 97 M HA -0.074 4.404 4.480 -0.002 0.000 0.263 97 M C 1.822 178.211 176.300 0.147 0.000 1.062 97 M CA 1.657 57.056 55.300 0.166 0.000 1.105 97 M CB -0.411 32.211 32.600 0.035 0.000 1.385 97 M HN 0.391 nan 8.290 nan 0.000 0.417 98 K N -0.823 119.655 120.400 0.131 0.000 2.057 98 K HA -0.072 4.247 4.320 -0.002 0.000 0.207 98 K C 1.949 178.612 176.600 0.104 0.000 1.049 98 K CA 1.401 57.754 56.287 0.110 0.000 0.931 98 K CB -0.343 32.218 32.500 0.101 0.000 0.714 98 K HN 0.421 nan 8.250 nan 0.000 0.440 99 A N 1.300 124.187 122.820 0.112 0.000 1.902 99 A HA -0.107 4.212 4.320 -0.002 0.000 0.217 99 A C 2.319 179.921 177.584 0.030 0.000 1.181 99 A CA 1.810 53.898 52.037 0.085 0.000 0.623 99 A CB -0.625 18.462 19.000 0.145 0.000 0.818 99 A HN 0.346 nan 8.150 nan 0.000 0.443 100 A N -0.564 122.295 122.820 0.064 0.000 1.877 100 A HA -0.108 4.211 4.320 -0.002 0.000 0.216 100 A C 2.209 179.894 177.584 0.169 0.000 1.186 100 A CA 2.279 54.402 52.037 0.142 0.000 0.620 100 A CB -0.561 18.714 19.000 0.458 0.000 0.822 100 A HN 0.671 nan 8.150 nan 0.000 0.443 101 M N 0.524 120.220 119.600 0.159 0.000 2.108 101 M HA -0.100 4.378 4.480 -0.002 0.000 0.261 101 M C 2.012 178.368 176.300 0.095 0.000 1.066 101 M CA 2.148 57.527 55.300 0.132 0.000 1.107 101 M CB -0.511 32.157 32.600 0.113 0.000 1.356 101 M HN 0.335 nan 8.290 nan 0.000 0.406 102 A N -0.328 122.536 122.820 0.073 0.000 1.929 102 A HA -0.013 4.306 4.320 -0.002 0.000 0.216 102 A C 2.083 179.687 177.584 0.033 0.000 1.176 102 A CA 1.445 53.512 52.037 0.049 0.000 0.628 102 A CB -1.042 17.984 19.000 0.044 0.000 0.816 102 A HN 0.580 nan 8.150 nan 0.000 0.444 103 L N -0.052 121.184 121.223 0.022 0.000 2.046 103 L HA -0.132 4.207 4.340 -0.002 0.000 0.208 103 L C 2.133 179.016 176.870 0.023 0.000 1.077 103 L CA 2.178 57.011 54.840 -0.011 0.000 0.747 103 L CB -0.603 41.400 42.059 -0.093 0.000 0.896 103 L HN 0.335 nan 8.230 nan 0.000 0.432 104 E N 0.016 120.266 120.200 0.083 0.000 2.072 104 E HA -0.186 4.163 4.350 -0.002 0.000 0.191 104 E C 2.169 178.808 176.600 0.065 0.000 0.985 104 E CA 1.028 57.491 56.400 0.105 0.000 0.801 104 E CB -0.245 29.549 29.700 0.156 0.000 0.750 104 E HN 0.540 nan 8.360 nan 0.000 0.452 105 K N 0.850 121.284 120.400 0.056 0.000 2.147 105 K HA -0.132 4.187 4.320 -0.002 0.000 0.205 105 K C 2.168 178.781 176.600 0.021 0.000 1.049 105 K CA 0.831 57.142 56.287 0.040 0.000 0.936 105 K CB -0.046 32.477 32.500 0.038 0.000 0.722 105 K HN 0.009 nan 8.250 nan 0.000 0.446 106 K N 1.427 121.832 120.400 0.008 0.000 2.025 106 K HA -0.096 4.223 4.320 -0.002 0.000 0.207 106 K C 2.153 178.732 176.600 -0.035 0.000 1.049 106 K CA 0.847 57.126 56.287 -0.013 0.000 0.933 106 K CB -0.024 32.462 32.500 -0.023 0.000 0.714 106 K HN 0.026 nan 8.250 nan 0.000 0.438 107 L N 1.315 122.503 121.223 -0.057 0.000 1.994 107 L HA -0.243 4.096 4.340 -0.002 0.000 0.208 107 L C 2.558 179.411 176.870 -0.028 0.000 1.071 107 L CA 1.338 56.107 54.840 -0.118 0.000 0.745 107 L CB -0.795 41.167 42.059 -0.161 0.000 0.892 107 L HN 0.359 nan 8.230 nan 0.000 0.431 108 N N 0.223 118.937 118.700 0.025 0.000 2.036 108 N HA -0.289 4.450 4.740 -0.002 0.000 0.195 108 N C 1.890 177.422 175.510 0.035 0.000 1.037 108 N CA 1.871 54.952 53.050 0.052 0.000 0.855 108 N CB -0.208 38.312 38.487 0.056 0.000 1.033 108 N HN 0.198 nan 8.380 nan 0.000 0.423 109 Q N 0.258 120.070 119.800 0.020 0.000 2.135 109 Q HA 0.038 4.376 4.340 -0.002 0.000 0.204 109 Q C 1.829 177.839 176.000 0.016 0.000 0.981 109 Q CA 2.018 57.831 55.803 0.017 0.000 0.856 109 Q CB -0.774 27.971 28.738 0.011 0.000 0.902 109 Q HN 0.444 nan 8.270 nan 0.000 0.425 110 A N -0.269 122.552 122.820 0.002 0.000 1.930 110 A HA -0.102 4.217 4.320 -0.002 0.000 0.217 110 A C 2.092 179.689 177.584 0.022 0.000 1.175 110 A CA 1.302 53.339 52.037 0.000 0.000 0.627 110 A CB -0.617 18.363 19.000 -0.033 0.000 0.815 110 A HN 0.439 nan 8.150 nan 0.000 0.443 111 L N -0.753 120.489 121.223 0.031 0.000 2.027 111 L HA -0.144 4.195 4.340 -0.002 0.000 0.206 111 L C 2.536 179.464 176.870 0.098 0.000 1.074 111 L CA 1.042 55.916 54.840 0.058 0.000 0.745 111 L CB -0.554 41.549 42.059 0.072 0.000 0.898 111 L HN 0.350 nan 8.230 nan 0.000 0.433 112 L N -0.466 120.803 121.223 0.077 0.000 2.042 112 L HA -0.253 4.086 4.340 -0.002 0.000 0.210 112 L C 2.249 179.174 176.870 0.091 0.000 1.076 112 L CA 1.096 55.980 54.840 0.074 0.000 0.749 112 L CB -0.690 41.388 42.059 0.033 0.000 0.893 112 L HN 0.293 nan 8.230 nan 0.000 0.432 113 D N -0.067 120.372 120.400 0.066 0.000 2.097 113 D HA -0.181 4.458 4.640 -0.002 0.000 0.195 113 D C 2.073 178.417 176.300 0.073 0.000 0.989 113 D CA 1.062 55.096 54.000 0.057 0.000 0.827 113 D CB -0.191 40.630 40.800 0.034 0.000 0.966 113 D HN 0.117 nan 8.370 nan 0.000 0.456 114 L N 0.705 121.975 121.223 0.079 0.000 2.046 114 L HA -0.168 4.170 4.340 -0.002 0.000 0.208 114 L C 2.191 179.123 176.870 0.103 0.000 1.077 114 L CA 1.810 56.696 54.840 0.077 0.000 0.747 114 L CB -0.779 41.325 42.059 0.075 0.000 0.896 114 L HN 0.147 nan 8.230 nan 0.000 0.432 115 H N -0.272 118.832 119.070 0.057 0.000 2.321 115 H HA -0.087 4.468 4.556 -0.002 0.000 0.300 115 H C 1.994 177.351 175.328 0.047 0.000 1.087 115 H CA 1.604 57.690 56.048 0.063 0.000 1.319 115 H CB 0.059 29.857 29.762 0.059 0.000 1.379 115 H HN 0.449 nan 8.280 nan 0.000 0.501 116 A N 0.913 123.870 122.820 0.229 0.000 1.940 116 A HA -0.147 4.172 4.320 -0.002 0.000 0.219 116 A C 2.564 180.201 177.584 0.089 0.000 1.176 116 A CA 1.511 53.636 52.037 0.146 0.000 0.631 116 A CB -0.788 18.265 19.000 0.089 0.000 0.814 116 A HN 0.421 nan 8.150 nan 0.000 0.446 117 L N -0.172 121.089 121.223 0.064 0.000 2.156 117 L HA 0.087 4.426 4.340 -0.002 0.000 0.208 117 L C 2.310 179.190 176.870 0.016 0.000 1.095 117 L CA 2.019 56.877 54.840 0.029 0.000 0.770 117 L CB -0.856 41.212 42.059 0.014 0.000 0.914 117 L HN 0.268 nan 8.230 nan 0.000 0.439 118 G N -1.471 107.335 108.800 0.010 0.000 2.418 118 G HA2 -0.224 3.735 3.960 -0.002 0.000 0.217 118 G HA3 -0.224 3.735 3.960 -0.002 0.000 0.217 118 G C 1.568 176.464 174.900 -0.007 0.000 1.158 118 G CA 0.846 45.932 45.100 -0.022 0.000 0.771 118 G HN 0.459 nan 8.290 nan 0.000 0.545 119 S N 0.919 116.635 115.700 0.025 0.000 2.371 119 S HA 0.074 4.543 4.470 -0.002 0.000 0.224 119 S C 2.779 177.404 174.600 0.040 0.000 1.029 119 S CA 0.994 59.226 58.200 0.053 0.000 0.978 119 S CB -0.303 62.963 63.200 0.111 0.000 0.833 119 S HN 0.558 nan 8.310 nan 0.000 0.466 120 A N 1.612 124.454 122.820 0.037 0.000 1.978 120 A HA -0.061 4.258 4.320 -0.002 0.000 0.220 120 A C 1.914 179.506 177.584 0.014 0.000 1.170 120 A CA 1.176 53.227 52.037 0.024 0.000 0.636 120 A CB -0.218 18.794 19.000 0.021 0.000 0.810 120 A HN 0.208 nan 8.150 nan 0.000 0.448 121 R N -0.088 120.417 120.500 0.008 0.000 2.359 121 R HA 0.061 4.399 4.340 -0.002 0.000 0.231 121 R C 0.448 176.755 176.300 0.012 0.000 0.913 121 R CA 0.918 57.018 56.100 0.001 0.000 1.075 121 R CB -1.144 29.145 30.300 -0.018 0.000 1.087 121 R HN 0.791 nan 8.270 nan 0.000 0.515 122 T N -0.854 113.713 114.554 0.020 0.000 3.626 122 T HA -0.206 4.142 4.350 -0.002 0.000 0.393 122 T C -0.344 174.379 174.700 0.038 0.000 0.765 122 T CA 0.753 62.870 62.100 0.028 0.000 2.006 122 T CB -1.540 67.344 68.868 0.026 0.000 1.739 122 T HN 0.158 nan 8.240 nan 0.000 0.720 123 D N 2.004 122.428 120.400 0.040 0.000 2.458 123 D HA 0.302 4.941 4.640 -0.002 0.000 0.258 123 D C -0.694 175.645 176.300 0.065 0.000 1.134 123 D CA -2.177 51.865 54.000 0.071 0.000 0.915 123 D CB 1.639 42.492 40.800 0.087 0.000 1.028 123 D HN 0.288 nan 8.370 nan 0.000 0.508 124 P HA -0.178 nan 4.420 nan 0.000 0.218 124 P C 1.413 178.763 177.300 0.083 0.000 1.149 124 P CA 0.831 63.969 63.100 0.063 0.000 0.817 124 P CB 0.329 32.069 31.700 0.068 0.000 0.785 125 H N 0.577 119.673 119.070 0.044 0.000 2.321 125 H HA -0.102 4.453 4.556 -0.002 0.000 0.300 125 H C 1.999 177.389 175.328 0.103 0.000 1.087 125 H CA 1.366 57.451 56.048 0.061 0.000 1.319 125 H CB -0.529 29.251 29.762 0.030 0.000 1.379 125 H HN -0.039 nan 8.280 nan 0.000 0.501 126 L N 0.897 122.224 121.223 0.174 0.000 2.046 126 L HA -0.161 4.178 4.340 -0.002 0.000 0.208 126 L C 2.715 179.625 176.870 0.066 0.000 1.077 126 L CA 1.753 56.692 54.840 0.164 0.000 0.747 126 L CB -1.077 41.090 42.059 0.181 0.000 0.896 126 L HN 0.328 nan 8.230 nan 0.000 0.432 127 C N -0.209 119.039 119.300 -0.086 0.000 2.425 127 C HA -0.148 4.311 4.460 -0.002 0.000 0.277 127 C C 2.449 177.404 174.990 -0.059 0.000 1.280 127 C CA 1.013 59.831 59.018 -0.334 0.000 1.744 127 C CB -1.216 26.295 27.740 -0.382 0.000 1.989 127 C HN 0.718 nan 8.230 nan 0.000 0.491 128 D N -0.320 120.074 120.400 -0.010 0.000 2.117 128 D HA -0.151 4.488 4.640 -0.002 0.000 0.198 128 D C 1.871 178.177 176.300 0.009 0.000 0.982 128 D CA 0.901 54.900 54.000 -0.002 0.000 0.828 128 D CB -0.330 40.444 40.800 -0.042 0.000 0.967 128 D HN 0.486 nan 8.370 nan 0.000 0.464 129 F N 0.602 120.468 119.950 -0.139 0.000 2.120 129 F HA -0.184 4.342 4.527 -0.002 0.000 0.300 129 F C 1.811 177.705 175.800 0.157 0.000 1.095 129 F CA 1.342 59.334 58.000 -0.012 0.000 1.249 129 F CB -0.044 38.943 39.000 -0.022 0.000 0.995 129 F HN 0.008 nan 8.300 nan 0.000 0.480 130 L N -0.068 121.254 121.223 0.165 0.000 2.072 130 L HA -0.168 4.171 4.340 -0.002 0.000 0.205 130 L C 2.349 179.303 176.870 0.140 0.000 1.079 130 L CA 1.542 56.508 54.840 0.212 0.000 0.752 130 L CB -0.777 41.446 42.059 0.274 0.000 0.906 130 L HN 0.131 nan 8.230 nan 0.000 0.436 131 E N -0.474 119.792 120.200 0.111 0.000 2.106 131 E HA -0.158 4.191 4.350 -0.002 0.000 0.192 131 E C 2.097 178.646 176.600 -0.085 0.000 0.984 131 E CA 1.685 58.118 56.400 0.055 0.000 0.806 131 E CB -0.055 29.695 29.700 0.084 0.000 0.750 131 E HN 0.456 nan 8.360 nan 0.000 0.458 132 T N 0.136 114.559 114.554 -0.217 0.000 2.698 132 T HA -0.089 4.260 4.350 -0.002 0.000 0.260 132 T C 1.473 175.811 174.700 -0.603 0.000 1.044 132 T CA 1.063 62.886 62.100 -0.461 0.000 1.149 132 T CB -0.153 68.286 68.868 -0.715 0.000 0.864 132 T HN 0.287 nan 8.240 nan 0.000 0.419 133 H N -1.303 117.538 119.070 -0.382 0.000 2.648 133 H HA 0.311 4.866 4.556 -0.002 0.000 0.265 133 H C 1.111 176.040 175.328 -0.666 0.000 0.961 133 H CA 0.332 56.028 56.048 -0.585 0.000 1.185 133 H CB 0.341 29.564 29.762 -0.898 0.000 1.449 133 H HN 0.337 nan 8.280 nan 0.000 0.523 134 F N 0.019 119.906 119.950 -0.106 0.000 2.532 134 F HA 0.135 4.661 4.527 -0.002 0.000 0.276 134 F C 2.309 178.114 175.800 0.008 0.000 0.911 134 F CA -0.125 57.855 58.000 -0.034 0.000 1.196 134 F CB -0.464 38.532 39.000 -0.007 0.000 1.087 134 F HN -0.128 nan 8.300 nan 0.000 0.775 135 L N 0.427 121.775 121.223 0.209 0.000 1.963 135 L HA -0.297 4.042 4.340 -0.002 0.000 0.220 135 L C 2.094 179.007 176.870 0.071 0.000 1.076 135 L CA 2.248 57.163 54.840 0.124 0.000 0.772 135 L CB -0.636 41.474 42.059 0.085 0.000 0.892 135 L HN 0.167 nan 8.230 nan 0.000 0.435 136 D N -0.742 119.673 120.400 0.025 0.000 2.178 136 D HA -0.184 4.455 4.640 -0.002 0.000 0.202 136 D C 2.086 178.391 176.300 0.009 0.000 0.974 136 D CA 0.785 54.786 54.000 0.002 0.000 0.841 136 D CB 0.141 40.924 40.800 -0.028 0.000 0.953 136 D HN 0.159 nan 8.370 nan 0.000 0.478 137 E N 0.411 120.619 120.200 0.015 0.000 2.110 137 E HA -0.148 4.201 4.350 -0.002 0.000 0.193 137 E C 2.011 178.647 176.600 0.059 0.000 0.988 137 E CA 0.712 57.122 56.400 0.017 0.000 0.804 137 E CB -0.124 29.574 29.700 -0.003 0.000 0.745 137 E HN 0.451 nan 8.360 nan 0.000 0.458 138 E N 0.457 120.719 120.200 0.103 0.000 2.015 138 E HA -0.103 4.246 4.350 -0.002 0.000 0.191 138 E C 2.417 179.061 176.600 0.075 0.000 0.991 138 E CA 0.634 57.103 56.400 0.115 0.000 0.802 138 E CB -0.604 29.179 29.700 0.138 0.000 0.759 138 E HN 0.065 nan 8.360 nan 0.000 0.447 139 V N 2.152 122.099 119.914 0.055 0.000 2.278 139 V HA -0.318 3.800 4.120 -0.002 0.000 0.251 139 V C 2.335 178.444 176.094 0.024 0.000 1.062 139 V CA 2.189 64.510 62.300 0.034 0.000 1.038 139 V CB -0.512 31.323 31.823 0.019 0.000 0.646 139 V HN 0.263 nan 8.190 nan 0.000 0.447 140 K N -0.698 119.711 120.400 0.015 0.000 2.057 140 K HA -0.168 4.151 4.320 -0.002 0.000 0.207 140 K C 2.108 178.713 176.600 0.008 0.000 1.049 140 K CA 1.405 57.691 56.287 0.000 0.000 0.931 140 K CB -0.402 32.089 32.500 -0.015 0.000 0.714 140 K HN 0.295 nan 8.250 nan 0.000 0.440 141 L N 1.805 123.044 121.223 0.027 0.000 2.027 141 L HA -0.116 4.222 4.340 -0.002 0.000 0.206 141 L C 1.961 178.877 176.870 0.077 0.000 1.074 141 L CA 1.475 56.343 54.840 0.047 0.000 0.745 141 L CB -0.408 41.691 42.059 0.066 0.000 0.898 141 L HN 0.132 nan 8.230 nan 0.000 0.433 142 I N -0.309 120.307 120.570 0.077 0.000 2.163 142 I HA -0.349 3.819 4.170 -0.002 0.000 0.243 142 I C 2.504 178.655 176.117 0.056 0.000 1.085 142 I CA 1.728 63.075 61.300 0.079 0.000 1.347 142 I CB -0.377 37.663 38.000 0.066 0.000 1.044 142 I HN 0.281 nan 8.210 nan 0.000 0.408 143 K N 1.552 121.970 120.400 0.030 0.000 2.103 143 K HA -0.226 4.093 4.320 -0.002 0.000 0.207 143 K C 2.073 178.664 176.600 -0.014 0.000 1.048 143 K CA 1.618 57.909 56.287 0.006 0.000 0.930 143 K CB -0.194 32.303 32.500 -0.006 0.000 0.716 143 K HN 0.108 nan 8.250 nan 0.000 0.444 144 K N -0.218 120.174 120.400 -0.013 0.000 2.057 144 K HA -0.079 4.240 4.320 -0.002 0.000 0.206 144 K C 2.054 178.621 176.600 -0.056 0.000 1.050 144 K CA 1.592 57.836 56.287 -0.072 0.000 0.935 144 K CB -0.074 32.405 32.500 -0.035 0.000 0.715 144 K HN 0.189 nan 8.250 nan 0.000 0.439 145 M N -0.313 119.352 119.600 0.108 0.000 2.117 145 M HA -0.089 4.389 4.480 -0.002 0.000 0.262 145 M C 2.254 178.625 176.300 0.119 0.000 1.065 145 M CA 1.772 57.189 55.300 0.195 0.000 1.114 145 M CB -0.444 32.275 32.600 0.199 0.000 1.361 145 M HN 0.334 nan 8.290 nan 0.000 0.408 146 G N 0.239 109.078 108.800 0.065 0.000 2.440 146 G HA2 -0.229 3.730 3.960 -0.002 0.000 0.218 146 G HA3 -0.229 3.730 3.960 -0.002 0.000 0.218 146 G C 1.125 176.038 174.900 0.021 0.000 1.154 146 G CA 1.152 46.277 45.100 0.042 0.000 0.767 146 G HN 0.379 nan 8.290 nan 0.000 0.552 147 D N -0.099 120.285 120.400 -0.027 0.000 2.144 147 D HA -0.086 4.553 4.640 -0.002 0.000 0.199 147 D C 2.139 178.427 176.300 -0.021 0.000 0.984 147 D CA 0.781 54.745 54.000 -0.060 0.000 0.834 147 D CB -0.253 40.465 40.800 -0.136 0.000 0.955 147 D HN 0.264 nan 8.370 nan 0.000 0.465 148 H N 0.748 119.820 119.070 0.002 0.000 2.293 148 H HA -0.011 4.544 4.556 -0.002 0.000 0.300 148 H C 2.548 177.867 175.328 -0.015 0.000 1.082 148 H CA 0.568 56.600 56.048 -0.027 0.000 1.308 148 H CB -0.531 29.182 29.762 -0.082 0.000 1.375 148 H HN 0.146 nan 8.280 nan 0.000 0.495 149 L N -0.005 121.302 121.223 0.141 0.000 2.013 149 L HA -0.206 4.133 4.340 -0.002 0.000 0.212 149 L C 2.502 179.431 176.870 0.098 0.000 1.073 149 L CA 1.773 56.675 54.840 0.102 0.000 0.753 149 L CB -0.628 41.485 42.059 0.089 0.000 0.890 149 L HN 0.244 nan 8.230 nan 0.000 0.432 150 T N -0.895 113.694 114.554 0.059 0.000 2.915 150 T HA -0.118 4.230 4.350 -0.002 0.000 0.269 150 T C 1.682 176.414 174.700 0.053 0.000 1.071 150 T CA 1.038 63.150 62.100 0.020 0.000 1.132 150 T CB -0.194 68.662 68.868 -0.019 0.000 0.878 150 T HN 0.339 nan 8.240 nan 0.000 0.479 151 N N 0.763 119.506 118.700 0.072 0.000 2.333 151 N HA 0.135 4.874 4.740 -0.002 0.000 0.178 151 N C 1.843 177.405 175.510 0.087 0.000 1.018 151 N CA 0.566 53.661 53.050 0.075 0.000 0.882 151 N CB -0.040 38.495 38.487 0.079 0.000 0.984 151 N HN 0.346 nan 8.380 nan 0.000 0.434 152 L N 0.620 121.898 121.223 0.092 0.000 2.027 152 L HA -0.160 4.178 4.340 -0.002 0.000 0.206 152 L C 2.601 179.535 176.870 0.108 0.000 1.074 152 L CA 1.069 55.954 54.840 0.074 0.000 0.745 152 L CB -0.760 41.331 42.059 0.054 0.000 0.898 152 L HN 0.275 nan 8.230 nan 0.000 0.433 153 H N 1.111 120.198 119.070 0.028 0.000 2.352 153 H HA -0.214 4.341 4.556 -0.002 0.000 0.299 153 H C 2.281 177.623 175.328 0.023 0.000 1.097 153 H CA 1.883 57.947 56.048 0.027 0.000 1.311 153 H CB 0.014 29.792 29.762 0.027 0.000 1.377 153 H HN 0.198 nan 8.280 nan 0.000 0.504 154 R N 0.514 121.182 120.500 0.281 0.000 2.189 154 R HA -0.004 4.335 4.340 -0.002 0.000 0.223 154 R C 1.240 177.601 176.300 0.100 0.000 1.092 154 R CA 0.382 56.595 56.100 0.188 0.000 0.989 154 R CB -0.117 30.246 30.300 0.104 0.000 0.876 154 R HN 0.292 nan 8.270 nan 0.000 0.457 155 L N 1.441 122.709 121.223 0.074 0.000 2.922 155 L HA 0.252 4.591 4.340 -0.002 0.000 0.244 155 L C 0.415 177.298 176.870 0.021 0.000 1.324 155 L CA -0.225 54.640 54.840 0.041 0.000 1.172 155 L CB 0.142 42.221 42.059 0.034 0.000 1.545 155 L HN 0.302 nan 8.230 nan 0.000 0.438 156 G N 0.000 108.810 108.800 0.017 0.000 5.446 156 G HA2 0.000 3.959 3.960 -0.002 0.000 0.244 156 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 156 G CA 0.000 45.095 45.100 -0.009 0.000 0.502 156 G HN 0.000 nan 8.290 nan 0.000 0.925