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_P DATA FIRST_RESID 1 DATA SEQUENCE MSSQIRQNYS TDVEAAVNSL VNLYLQASYT YLSLGFYFDR DDVALEGVSH DATA SEQUENCE FFRELAEEKR EGYERLLKMQ NQRGGRALFQ DIKKPAEDEW GKTPDAMKAA DATA SEQUENCE MALEKKLNQA LLDLHALGSA RTDPHLCDFL ETHFLDEEVK LIKKMGDHLT DATA SEQUENCE NLHRLGGPE 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.301 176.300 0.002 0.000 1.140 1 M CA 0.000 55.300 55.300 0.000 0.000 0.988 1 M CB 0.000 32.600 32.600 -0.000 0.000 1.302 2 S N 0.127 115.829 115.700 0.003 0.000 2.548 2 S HA 0.631 5.100 4.470 -0.001 0.000 0.286 2 S C -1.177 173.425 174.600 0.004 0.000 1.098 2 S CA -0.443 57.761 58.200 0.007 0.000 0.930 2 S CB 1.939 65.144 63.200 0.009 0.000 1.070 2 S HN 0.610 nan 8.310 nan 0.000 0.480 3 S N 2.084 117.787 115.700 0.004 0.000 2.572 3 S HA 0.124 4.593 4.470 -0.001 0.000 0.279 3 S C 1.384 175.977 174.600 -0.011 0.000 1.341 3 S CA 0.080 58.277 58.200 -0.006 0.000 1.043 3 S CB 0.612 63.804 63.200 -0.013 0.000 0.887 3 S HN 0.822 nan 8.310 nan 0.000 0.516 4 Q N 1.999 121.790 119.800 -0.015 0.000 2.028 4 Q HA -0.233 4.106 4.340 -0.001 0.000 0.213 4 Q C 1.829 177.815 176.000 -0.024 0.000 1.017 4 Q CA 2.869 58.662 55.803 -0.017 0.000 0.875 4 Q CB -0.386 28.340 28.738 -0.020 0.000 0.962 4 Q HN 0.943 nan 8.270 nan 0.000 0.413 5 I N -1.726 118.822 120.570 -0.036 0.000 2.761 5 I HA 0.004 4.173 4.170 -0.001 0.000 0.261 5 I C 0.902 176.984 176.117 -0.059 0.000 1.198 5 I CA 0.116 61.385 61.300 -0.052 0.000 1.482 5 I CB -0.207 37.751 38.000 -0.071 0.000 1.100 5 I HN 0.022 nan 8.210 nan 0.000 0.445 6 R N 2.977 123.450 120.500 -0.045 0.000 2.494 6 R HA -0.035 4.304 4.340 -0.001 0.000 0.291 6 R C -0.428 175.868 176.300 -0.007 0.000 0.953 6 R CA 0.712 56.797 56.100 -0.025 0.000 1.098 6 R CB 0.206 30.521 30.300 0.025 0.000 0.911 6 R HN 0.603 nan 8.270 nan 0.000 0.407 7 Q N 3.597 123.395 119.800 -0.004 0.000 2.313 7 Q HA 0.067 4.407 4.340 -0.001 0.000 0.255 7 Q C -0.892 175.130 176.000 0.036 0.000 0.944 7 Q CA -0.483 55.325 55.803 0.008 0.000 0.881 7 Q CB 1.089 29.817 28.738 -0.016 0.000 1.375 7 Q HN 0.769 nan 8.270 nan 0.000 0.422 8 N N 2.061 120.792 118.700 0.051 0.000 2.714 8 N HA -0.262 4.477 4.740 -0.001 0.000 0.250 8 N C -2.014 173.573 175.510 0.129 0.000 1.117 8 N CA 1.026 54.114 53.050 0.064 0.000 0.719 8 N CB -0.902 37.615 38.487 0.050 0.000 1.081 8 N HN 0.591 nan 8.380 nan 0.000 0.557 9 Y N 1.131 121.409 120.300 -0.035 0.000 2.593 9 Y HA 0.433 4.983 4.550 -0.001 0.000 0.331 9 Y C 0.158 176.040 175.900 -0.030 0.000 0.986 9 Y CA -0.950 57.126 58.100 -0.039 0.000 1.262 9 Y CB 0.013 38.439 38.460 -0.058 0.000 1.098 9 Y HN 0.226 nan 8.280 nan 0.000 0.506 10 S N 1.341 116.912 115.700 -0.216 0.000 2.568 10 S HA -0.004 4.465 4.470 -0.001 0.000 0.282 10 S C 1.368 175.761 174.600 -0.346 0.000 1.338 10 S CA 0.072 58.141 58.200 -0.217 0.000 1.045 10 S CB 1.005 64.112 63.200 -0.156 0.000 0.873 10 S HN 0.766 nan 8.310 nan 0.000 0.516 11 T N -0.822 113.609 114.554 -0.205 0.000 2.833 11 T HA -0.140 4.209 4.350 -0.001 0.000 0.269 11 T C 1.022 175.608 174.700 -0.189 0.000 1.054 11 T CA 1.315 63.305 62.100 -0.183 0.000 1.135 11 T CB -0.573 68.237 68.868 -0.098 0.000 0.869 11 T HN 0.622 nan 8.240 nan 0.000 0.466 12 D N 1.189 121.492 120.400 -0.161 0.000 2.117 12 D HA -0.044 4.595 4.640 -0.001 0.000 0.197 12 D C 2.341 178.546 176.300 -0.158 0.000 0.987 12 D CA 0.859 54.783 54.000 -0.126 0.000 0.829 12 D CB -0.366 40.380 40.800 -0.090 0.000 0.961 12 D HN 0.307 nan 8.370 nan 0.000 0.460 13 V N 1.190 120.959 119.914 -0.241 0.000 2.358 13 V HA -0.204 3.915 4.120 -0.001 0.000 0.246 13 V C 2.490 178.405 176.094 -0.298 0.000 1.047 13 V CA 1.655 63.802 62.300 -0.254 0.000 1.035 13 V CB -0.440 31.209 31.823 -0.290 0.000 0.658 13 V HN 0.221 nan 8.190 nan 0.000 0.452 14 E N 0.370 120.256 120.200 -0.524 0.000 2.085 14 E HA -0.268 4.081 4.350 -0.001 0.000 0.194 14 E C 2.209 178.747 176.600 -0.104 0.000 0.994 14 E CA 1.576 57.800 56.400 -0.294 0.000 0.801 14 E CB -0.212 29.335 29.700 -0.254 0.000 0.743 14 E HN 0.566 nan 8.360 nan 0.000 0.453 15 A N 1.346 124.094 122.820 -0.119 0.000 1.845 15 A HA -0.110 4.209 4.320 -0.001 0.000 0.215 15 A C 2.470 180.025 177.584 -0.049 0.000 1.195 15 A CA 2.043 54.036 52.037 -0.073 0.000 0.616 15 A CB -1.021 17.936 19.000 -0.071 0.000 0.832 15 A HN 0.433 nan 8.150 nan 0.000 0.443 16 A N -0.715 122.076 122.820 -0.048 0.000 1.978 16 A HA 0.007 4.326 4.320 -0.001 0.000 0.220 16 A C 2.210 179.798 177.584 0.007 0.000 1.170 16 A CA 1.850 53.877 52.037 -0.017 0.000 0.636 16 A CB -0.837 18.153 19.000 -0.016 0.000 0.810 16 A HN 0.396 nan 8.150 nan 0.000 0.448 17 V N 0.753 120.672 119.914 0.008 0.000 2.270 17 V HA -0.233 3.886 4.120 -0.001 0.000 0.245 17 V C 2.287 178.392 176.094 0.018 0.000 1.043 17 V CA 2.010 64.334 62.300 0.039 0.000 1.014 17 V CB -0.888 30.987 31.823 0.086 0.000 0.645 17 V HN 0.556 nan 8.190 nan 0.000 0.447 18 N N -0.026 118.662 118.700 -0.021 0.000 2.149 18 N HA -0.159 4.580 4.740 -0.001 0.000 0.188 18 N C 2.154 177.647 175.510 -0.028 0.000 1.019 18 N CA 1.792 54.799 53.050 -0.070 0.000 0.857 18 N CB -0.361 38.057 38.487 -0.115 0.000 0.997 18 N HN 0.427 nan 8.380 nan 0.000 0.426 19 S N 0.689 116.385 115.700 -0.006 0.000 2.356 19 S HA -0.054 4.415 4.470 -0.001 0.000 0.223 19 S C 1.846 176.480 174.600 0.055 0.000 1.032 19 S CA 0.527 58.737 58.200 0.017 0.000 1.005 19 S CB -0.258 62.949 63.200 0.011 0.000 0.867 19 S HN 0.187 nan 8.310 nan 0.000 0.449 20 L N 1.862 123.128 121.223 0.072 0.000 2.083 20 L HA 0.030 4.369 4.340 -0.001 0.000 0.209 20 L C 2.233 179.237 176.870 0.222 0.000 1.083 20 L CA 1.524 56.446 54.840 0.137 0.000 0.752 20 L CB -0.898 41.228 42.059 0.113 0.000 0.899 20 L HN 0.210 nan 8.230 nan 0.000 0.433 21 V N 0.133 120.140 119.914 0.156 0.000 2.332 21 V HA -0.330 3.789 4.120 -0.001 0.000 0.248 21 V C 2.530 178.745 176.094 0.201 0.000 1.055 21 V CA 2.056 64.477 62.300 0.202 0.000 1.038 21 V CB -0.969 30.922 31.823 0.114 0.000 0.651 21 V HN 0.621 nan 8.190 nan 0.000 0.450 22 N N -0.005 118.772 118.700 0.128 0.000 2.084 22 N HA -0.175 4.564 4.740 -0.001 0.000 0.190 22 N C 1.885 177.470 175.510 0.124 0.000 1.030 22 N CA 1.388 54.502 53.050 0.106 0.000 0.849 22 N CB -0.108 38.423 38.487 0.073 0.000 1.012 22 N HN 0.311 nan 8.380 nan 0.000 0.423 23 L N 0.764 122.064 121.223 0.129 0.000 2.079 23 L HA -0.140 4.199 4.340 -0.001 0.000 0.210 23 L C 1.693 178.618 176.870 0.092 0.000 1.081 23 L CA 1.517 56.407 54.840 0.084 0.000 0.752 23 L CB -1.187 40.902 42.059 0.049 0.000 0.896 23 L HN 0.233 nan 8.230 nan 0.000 0.433 24 Y N -1.432 118.965 120.300 0.161 0.000 2.263 24 Y HA -0.145 4.404 4.550 -0.001 0.000 0.292 24 Y C 2.413 178.507 175.900 0.323 0.000 1.130 24 Y CA 1.087 59.345 58.100 0.263 0.000 1.179 24 Y CB -0.099 38.565 38.460 0.340 0.000 0.998 24 Y HN 0.079 nan 8.280 nan 0.000 0.532 25 L N -0.361 121.053 121.223 0.317 0.000 2.046 25 L HA -0.283 4.056 4.340 -0.001 0.000 0.208 25 L C 2.594 179.571 176.870 0.178 0.000 1.077 25 L CA 1.485 56.374 54.840 0.082 0.000 0.747 25 L CB -0.440 41.530 42.059 -0.149 0.000 0.896 25 L HN 0.291 nan 8.230 nan 0.000 0.432 26 Q N -0.458 119.441 119.800 0.164 0.000 2.020 26 Q HA -0.254 4.085 4.340 -0.001 0.000 0.202 26 Q C 2.321 178.418 176.000 0.161 0.000 0.982 26 Q CA 1.830 57.736 55.803 0.171 0.000 0.838 26 Q CB -0.135 28.664 28.738 0.101 0.000 0.899 26 Q HN 0.554 nan 8.270 nan 0.000 0.423 27 A N 0.340 123.223 122.820 0.104 0.000 1.903 27 A HA -0.279 4.040 4.320 -0.001 0.000 0.219 27 A C 2.206 179.887 177.584 0.161 0.000 1.191 27 A CA 2.222 54.285 52.037 0.042 0.000 0.638 27 A CB -1.214 17.801 19.000 0.024 0.000 0.823 27 A HN 0.495 nan 8.150 nan 0.000 0.451 28 S N -2.062 113.831 115.700 0.321 0.000 2.365 28 S HA -0.223 4.246 4.470 -0.001 0.000 0.225 28 S C 1.962 176.772 174.600 0.351 0.000 1.039 28 S CA 1.803 60.236 58.200 0.387 0.000 1.033 28 S CB -0.554 62.921 63.200 0.459 0.000 0.887 28 S HN 0.598 nan 8.310 nan 0.000 0.447 29 Y N 2.569 122.958 120.300 0.147 0.000 2.114 29 Y HA -0.091 4.458 4.550 -0.001 0.000 0.284 29 Y C 2.705 178.655 175.900 0.083 0.000 1.143 29 Y CA 1.934 60.102 58.100 0.113 0.000 1.135 29 Y CB -1.370 37.139 38.460 0.082 0.000 0.980 29 Y HN 0.337 nan 8.280 nan 0.000 0.499 30 T N 0.022 114.635 114.554 0.098 0.000 2.635 30 T HA -0.273 4.076 4.350 -0.001 0.000 0.267 30 T C 1.717 176.277 174.700 -0.233 0.000 1.040 30 T CA 2.093 64.118 62.100 -0.125 0.000 1.156 30 T CB -0.925 67.772 68.868 -0.286 0.000 0.863 30 T HN 0.310 nan 8.240 nan 0.000 0.430 31 Y N 1.039 121.324 120.300 -0.025 0.000 2.207 31 Y HA -0.032 4.518 4.550 -0.001 0.000 0.287 31 Y C 2.241 178.168 175.900 0.044 0.000 1.156 31 Y CA 0.205 58.280 58.100 -0.041 0.000 1.182 31 Y CB -0.886 37.608 38.460 0.057 0.000 0.979 31 Y HN 0.114 nan 8.280 nan 0.000 0.521 32 L N -1.096 120.303 121.223 0.294 0.000 2.083 32 L HA -0.181 4.158 4.340 -0.001 0.000 0.209 32 L C 2.482 179.596 176.870 0.406 0.000 1.083 32 L CA 1.955 57.014 54.840 0.364 0.000 0.752 32 L CB -0.993 41.312 42.059 0.410 0.000 0.899 32 L HN 0.143 nan 8.230 nan 0.000 0.433 33 S N -0.939 114.933 115.700 0.286 0.000 2.335 33 S HA -0.112 4.357 4.470 -0.001 0.000 0.217 33 S C 2.000 176.752 174.600 0.254 0.000 1.032 33 S CA 1.393 59.789 58.200 0.327 0.000 0.985 33 S CB -0.434 62.992 63.200 0.376 0.000 0.896 33 S HN 0.467 nan 8.310 nan 0.000 0.445 34 L N 1.169 122.273 121.223 -0.199 0.000 2.021 34 L HA -0.161 4.178 4.340 -0.001 0.000 0.215 34 L C 2.734 179.691 176.870 0.144 0.000 1.074 34 L CA 1.504 56.070 54.840 -0.455 0.000 0.760 34 L CB -1.184 40.190 42.059 -1.142 0.000 0.889 34 L HN 0.514 nan 8.230 nan 0.000 0.433 35 G N -0.525 108.389 108.800 0.190 0.000 2.529 35 G HA2 -0.304 3.655 3.960 -0.001 0.000 0.219 35 G HA3 -0.304 3.655 3.960 -0.001 0.000 0.219 35 G C 1.345 176.304 174.900 0.099 0.000 1.177 35 G CA 1.020 46.237 45.100 0.194 0.000 0.773 35 G HN 0.306 nan 8.290 nan 0.000 0.573 36 F N -1.078 119.017 119.950 0.241 0.000 2.558 36 F HA 0.161 4.688 4.527 -0.001 0.000 0.298 36 F C 2.186 178.126 175.800 0.234 0.000 1.119 36 F CA 0.244 58.374 58.000 0.217 0.000 1.451 36 F CB -0.079 39.030 39.000 0.183 0.000 1.091 36 F HN 0.186 nan 8.300 nan 0.000 0.563 37 Y N 0.182 120.636 120.300 0.257 0.000 2.133 37 Y HA -0.217 4.332 4.550 -0.001 0.000 0.287 37 Y C 1.722 177.620 175.900 -0.003 0.000 1.134 37 Y CA 1.206 59.361 58.100 0.091 0.000 1.133 37 Y CB -1.161 37.327 38.460 0.047 0.000 0.987 37 Y HN 0.009 nan 8.280 nan 0.000 0.502 38 F N 0.608 120.507 119.950 -0.084 0.000 2.641 38 F HA -0.056 4.470 4.527 -0.001 0.000 0.298 38 F C 1.919 177.678 175.800 -0.069 0.000 1.146 38 F CA 1.545 59.437 58.000 -0.180 0.000 1.464 38 F CB -0.472 38.513 39.000 -0.026 0.000 1.101 38 F HN 0.189 nan 8.300 nan 0.000 0.585 39 D N -0.174 120.313 120.400 0.146 0.000 2.354 39 D HA -0.013 4.626 4.640 -0.001 0.000 0.209 39 D C 0.741 177.112 176.300 0.118 0.000 1.015 39 D CA 0.097 54.173 54.000 0.126 0.000 0.867 39 D CB 0.163 41.040 40.800 0.129 0.000 0.933 39 D HN 0.033 nan 8.370 nan 0.000 0.520 40 R N 1.169 121.724 120.500 0.090 0.000 2.570 40 R HA 0.021 4.360 4.340 -0.001 0.000 0.277 40 R C 1.396 177.725 176.300 0.048 0.000 1.039 40 R CA 0.592 56.741 56.100 0.082 0.000 1.065 40 R CB 0.483 30.831 30.300 0.080 0.000 0.964 40 R HN 0.325 nan 8.270 nan 0.000 0.428 41 D N 2.339 122.773 120.400 0.057 0.000 2.228 41 D HA -0.211 4.428 4.640 -0.001 0.000 0.203 41 D C 0.407 176.726 176.300 0.032 0.000 0.988 41 D CA 1.391 55.417 54.000 0.044 0.000 0.864 41 D CB -0.003 40.824 40.800 0.044 0.000 0.928 41 D HN 0.626 nan 8.370 nan 0.000 0.469 42 D N 0.165 120.582 120.400 0.029 0.000 2.339 42 D HA -0.003 4.637 4.640 -0.001 0.000 0.217 42 D C 1.743 178.045 176.300 0.002 0.000 1.050 42 D CA -0.142 53.872 54.000 0.024 0.000 0.856 42 D CB 0.381 41.203 40.800 0.037 0.000 0.922 42 D HN 0.267 nan 8.370 nan 0.000 0.518 43 V N 0.291 120.183 119.914 -0.036 0.000 2.911 43 V HA 0.337 4.456 4.120 -0.001 0.000 0.237 43 V C 1.179 177.277 176.094 0.006 0.000 1.156 43 V CA 0.365 62.612 62.300 -0.089 0.000 1.180 43 V CB -0.526 31.081 31.823 -0.361 0.000 0.932 43 V HN 0.340 nan 8.190 nan 0.000 0.483 44 A N 0.994 123.827 122.820 0.021 0.000 2.466 44 A HA -0.210 4.109 4.320 -0.001 0.000 0.295 44 A C 0.051 177.672 177.584 0.061 0.000 1.465 44 A CA 0.906 52.970 52.037 0.045 0.000 0.744 44 A CB -1.916 17.104 19.000 0.033 0.000 1.098 44 A HN 0.475 nan 8.150 nan 0.000 0.402 45 L N -0.048 121.236 121.223 0.102 0.000 2.495 45 L HA 0.252 4.591 4.340 -0.001 0.000 0.248 45 L C 1.290 178.189 176.870 0.047 0.000 1.229 45 L CA -0.071 54.812 54.840 0.072 0.000 0.942 45 L CB 0.889 43.006 42.059 0.098 0.000 1.242 45 L HN 0.694 nan 8.230 nan 0.000 0.484 46 E N 1.800 122.017 120.200 0.029 0.000 2.130 46 E HA -0.200 4.149 4.350 -0.001 0.000 0.196 46 E C 1.931 178.539 176.600 0.014 0.000 0.998 46 E CA 1.882 58.296 56.400 0.023 0.000 0.806 46 E CB 0.267 29.967 29.700 0.001 0.000 0.738 46 E HN 0.800 nan 8.360 nan 0.000 0.459 47 G N -0.060 108.722 108.800 -0.030 0.000 2.433 47 G HA2 -0.239 3.720 3.960 -0.001 0.000 0.216 47 G HA3 -0.239 3.720 3.960 -0.001 0.000 0.216 47 G C 1.628 176.483 174.900 -0.076 0.000 1.186 47 G CA 1.038 46.109 45.100 -0.048 0.000 0.779 47 G HN 0.240 nan 8.290 nan 0.000 0.543 48 V N 1.017 120.810 119.914 -0.201 0.000 2.427 48 V HA -0.166 3.953 4.120 -0.001 0.000 0.248 48 V C 3.016 179.034 176.094 -0.128 0.000 1.051 48 V CA 2.084 64.154 62.300 -0.384 0.000 1.048 48 V CB -0.418 30.906 31.823 -0.831 0.000 0.666 48 V HN 0.509 nan 8.190 nan 0.000 0.456 49 S N 0.064 115.779 115.700 0.024 0.000 2.351 49 S HA -0.343 4.127 4.470 -0.001 0.000 0.220 49 S C 2.131 176.798 174.600 0.111 0.000 1.035 49 S CA 2.312 60.614 58.200 0.170 0.000 1.031 49 S CB -0.519 62.755 63.200 0.124 0.000 0.928 49 S HN 0.791 nan 8.310 nan 0.000 0.433 50 H N -0.131 118.929 119.070 -0.017 0.000 2.352 50 H HA -0.110 4.445 4.556 -0.002 0.000 0.299 50 H C 1.796 177.085 175.328 -0.065 0.000 1.097 50 H CA 2.246 58.268 56.048 -0.044 0.000 1.311 50 H CB -0.785 28.953 29.762 -0.040 0.000 1.377 50 H HN 0.538 nan 8.280 nan 0.000 0.504 51 F N -0.166 119.657 119.950 -0.212 0.000 2.126 51 F HA -0.205 4.321 4.527 -0.002 0.000 0.299 51 F C 1.705 177.235 175.800 -0.451 0.000 1.096 51 F CA 1.680 59.438 58.000 -0.403 0.000 1.255 51 F CB -0.649 37.995 39.000 -0.593 0.000 0.997 51 F HN 0.199 nan 8.300 nan 0.000 0.479 52 F N 0.166 120.022 119.950 -0.157 0.000 2.293 52 F HA -0.032 4.494 4.527 -0.001 0.000 0.297 52 F C 2.442 178.117 175.800 -0.209 0.000 1.089 52 F CA 0.724 58.621 58.000 -0.171 0.000 1.377 52 F CB -0.357 38.706 39.000 0.105 0.000 1.051 52 F HN -0.220 nan 8.300 nan 0.000 0.511 53 R N 0.631 121.104 120.500 -0.046 0.000 2.081 53 R HA -0.170 4.169 4.340 -0.001 0.000 0.235 53 R C 1.895 178.067 176.300 -0.213 0.000 1.131 53 R CA 1.776 57.810 56.100 -0.110 0.000 0.960 53 R CB -0.661 29.533 30.300 -0.176 0.000 0.856 53 R HN 0.395 nan 8.270 nan 0.000 0.436 54 E N 0.958 120.923 120.200 -0.392 0.000 2.077 54 E HA -0.176 4.173 4.350 -0.001 0.000 0.193 54 E C 2.107 178.475 176.600 -0.387 0.000 0.989 54 E CA 0.951 57.111 56.400 -0.400 0.000 0.800 54 E CB -0.169 29.240 29.700 -0.486 0.000 0.746 54 E HN 0.251 nan 8.360 nan 0.000 0.452 55 L N 0.576 121.459 121.223 -0.566 0.000 2.131 55 L HA -0.197 4.142 4.340 -0.001 0.000 0.210 55 L C 2.466 179.064 176.870 -0.453 0.000 1.092 55 L CA 0.851 55.257 54.840 -0.722 0.000 0.759 55 L CB -0.305 40.968 42.059 -1.309 0.000 0.903 55 L HN 0.169 nan 8.230 nan 0.000 0.435 56 A N -0.402 122.312 122.820 -0.177 0.000 1.877 56 A HA -0.264 4.055 4.320 -0.001 0.000 0.216 56 A C 2.140 179.758 177.584 0.057 0.000 1.186 56 A CA 1.874 53.976 52.037 0.108 0.000 0.620 56 A CB -0.486 18.615 19.000 0.169 0.000 0.822 56 A HN 0.340 nan 8.150 nan 0.000 0.443 57 E N 0.054 120.235 120.200 -0.033 0.000 2.204 57 E HA -0.132 4.218 4.350 -0.001 0.000 0.195 57 E C 1.905 178.464 176.600 -0.068 0.000 0.990 57 E CA 1.289 57.663 56.400 -0.044 0.000 0.821 57 E CB -0.172 29.487 29.700 -0.070 0.000 0.750 57 E HN 0.738 nan 8.360 nan 0.000 0.477 58 E N -0.279 119.865 120.200 -0.092 0.000 2.152 58 E HA -0.135 4.214 4.350 -0.001 0.000 0.192 58 E C 1.707 178.323 176.600 0.026 0.000 0.983 58 E CA 0.683 57.040 56.400 -0.071 0.000 0.818 58 E CB 0.113 29.744 29.700 -0.116 0.000 0.758 58 E HN 0.053 nan 8.360 nan 0.000 0.467 59 K N 0.757 121.224 120.400 0.110 0.000 2.103 59 K HA -0.076 4.244 4.320 -0.001 0.000 0.204 59 K C 2.021 178.687 176.600 0.110 0.000 1.052 59 K CA 0.602 57.083 56.287 0.324 0.000 0.945 59 K CB -0.267 32.489 32.500 0.426 0.000 0.722 59 K HN 0.045 nan 8.250 nan 0.000 0.443 60 R N 1.558 122.011 120.500 -0.077 0.000 2.083 60 R HA -0.148 4.191 4.340 -0.001 0.000 0.237 60 R C 1.968 177.861 176.300 -0.677 0.000 1.137 60 R CA 1.726 57.495 56.100 -0.551 0.000 0.951 60 R CB -0.049 30.146 30.300 -0.175 0.000 0.851 60 R HN 0.180 nan 8.270 nan 0.000 0.434 61 E N -1.104 118.921 120.200 -0.292 0.000 2.118 61 E HA -0.142 4.207 4.350 -0.001 0.000 0.195 61 E C 1.773 178.256 176.600 -0.196 0.000 0.992 61 E CA 1.278 57.552 56.400 -0.211 0.000 0.804 61 E CB -0.198 29.421 29.700 -0.136 0.000 0.741 61 E HN 0.593 nan 8.360 nan 0.000 0.458 62 G N 0.349 109.053 108.800 -0.159 0.000 2.421 62 G HA2 -0.286 3.673 3.960 -0.001 0.000 0.216 62 G HA3 -0.286 3.673 3.960 -0.001 0.000 0.216 62 G C 1.410 176.204 174.900 -0.176 0.000 1.171 62 G CA 1.206 46.238 45.100 -0.114 0.000 0.775 62 G HN 0.442 nan 8.290 nan 0.000 0.543 63 Y N 0.022 120.311 120.300 -0.019 0.000 2.314 63 Y HA 0.274 4.823 4.550 -0.001 0.000 0.293 63 Y C 2.325 178.278 175.900 0.089 0.000 1.129 63 Y CA 0.832 58.955 58.100 0.039 0.000 1.201 63 Y CB -0.576 37.978 38.460 0.157 0.000 0.999 63 Y HN 0.258 nan 8.280 nan 0.000 0.541 64 E N 0.741 120.882 120.200 -0.099 0.000 2.118 64 E HA -0.220 4.129 4.350 -0.001 0.000 0.195 64 E C 2.227 178.868 176.600 0.068 0.000 0.992 64 E CA 1.180 57.604 56.400 0.039 0.000 0.804 64 E CB -0.158 29.501 29.700 -0.068 0.000 0.741 64 E HN 0.522 nan 8.360 nan 0.000 0.458 65 R N 0.609 121.146 120.500 0.063 0.000 2.073 65 R HA -0.063 4.276 4.340 -0.001 0.000 0.229 65 R C 2.364 178.822 176.300 0.263 0.000 1.120 65 R CA 0.665 56.852 56.100 0.145 0.000 0.967 65 R CB -0.048 30.328 30.300 0.126 0.000 0.862 65 R HN 0.125 nan 8.270 nan 0.000 0.436 66 L N 0.562 121.955 121.223 0.283 0.000 2.093 66 L HA -0.168 4.171 4.340 -0.001 0.000 0.208 66 L C 2.305 179.230 176.870 0.092 0.000 1.085 66 L CA 0.983 55.951 54.840 0.213 0.000 0.755 66 L CB -0.244 41.884 42.059 0.115 0.000 0.904 66 L HN 0.264 nan 8.230 nan 0.000 0.435 67 L N -0.500 120.800 121.223 0.129 0.000 2.027 67 L HA -0.237 4.102 4.340 -0.001 0.000 0.206 67 L C 2.662 179.556 176.870 0.040 0.000 1.074 67 L CA 1.189 56.094 54.840 0.108 0.000 0.745 67 L CB -0.358 41.830 42.059 0.215 0.000 0.898 67 L HN 0.149 nan 8.230 nan 0.000 0.433 68 K N -0.147 120.275 120.400 0.037 0.000 2.032 68 K HA -0.234 4.085 4.320 -0.001 0.000 0.209 68 K C 2.134 178.679 176.600 -0.092 0.000 1.048 68 K CA 1.555 57.835 56.287 -0.012 0.000 0.927 68 K CB -0.250 32.249 32.500 -0.001 0.000 0.712 68 K HN 0.066 nan 8.250 nan 0.000 0.441 69 M N 0.657 120.162 119.600 -0.158 0.000 2.213 69 M HA -0.199 4.280 4.480 -0.001 0.000 0.263 69 M C 1.946 178.062 176.300 -0.306 0.000 1.062 69 M CA 1.783 56.873 55.300 -0.349 0.000 1.105 69 M CB -0.390 31.736 32.600 -0.789 0.000 1.385 69 M HN 0.234 nan 8.290 nan 0.000 0.417 70 Q N 0.882 120.571 119.800 -0.186 0.000 2.020 70 Q HA -0.153 4.186 4.340 -0.001 0.000 0.202 70 Q C 1.586 177.475 176.000 -0.186 0.000 0.982 70 Q CA 2.277 57.990 55.803 -0.150 0.000 0.838 70 Q CB -0.289 28.422 28.738 -0.046 0.000 0.899 70 Q HN 0.504 nan 8.270 nan 0.000 0.423 71 N N -0.144 118.481 118.700 -0.125 0.000 2.120 71 N HA -0.140 4.599 4.740 -0.001 0.000 0.188 71 N C 1.624 177.039 175.510 -0.158 0.000 1.024 71 N CA 1.302 54.287 53.050 -0.108 0.000 0.852 71 N CB -0.208 38.246 38.487 -0.055 0.000 1.003 71 N HN 0.380 nan 8.380 nan 0.000 0.424 72 Q N 0.199 119.886 119.800 -0.188 0.000 2.096 72 Q HA -0.066 4.273 4.340 -0.001 0.000 0.204 72 Q C 1.527 177.345 176.000 -0.303 0.000 0.982 72 Q CA 1.008 56.684 55.803 -0.212 0.000 0.850 72 Q CB -0.056 28.555 28.738 -0.211 0.000 0.901 72 Q HN 0.272 nan 8.270 nan 0.000 0.422 73 R N -0.988 119.239 120.500 -0.455 0.000 2.276 73 R HA 0.007 4.346 4.340 -0.001 0.000 0.203 73 R C 1.402 177.411 176.300 -0.485 0.000 1.017 73 R CA 0.883 56.599 56.100 -0.640 0.000 1.010 73 R CB 0.031 29.581 30.300 -1.249 0.000 0.900 73 R HN 0.523 nan 8.270 nan 0.000 0.469 74 G N -0.679 107.930 108.800 -0.319 0.000 2.179 74 G HA2 -0.210 3.749 3.960 -0.001 0.000 0.220 74 G HA3 -0.210 3.749 3.960 -0.001 0.000 0.220 74 G C 0.561 175.422 174.900 -0.065 0.000 0.990 74 G CA -0.029 44.979 45.100 -0.154 0.000 0.646 74 G HN 0.622 nan 8.290 nan 0.000 0.517 75 G N -0.541 108.213 108.800 -0.076 0.000 2.651 75 G HA2 0.532 4.491 3.960 -0.001 0.000 0.260 75 G HA3 0.532 4.491 3.960 -0.001 0.000 0.260 75 G C -0.118 174.803 174.900 0.035 0.000 1.216 75 G CA -0.414 44.769 45.100 0.137 0.000 0.913 75 G HN 0.341 nan 8.290 nan 0.000 0.535 76 R N -0.360 120.160 120.500 0.033 0.000 2.480 76 R HA 0.518 4.857 4.340 -0.001 0.000 0.306 76 R C -0.011 176.248 176.300 -0.069 0.000 0.958 76 R CA -0.782 55.309 56.100 -0.016 0.000 0.861 76 R CB 1.458 31.752 30.300 -0.010 0.000 1.171 76 R HN 0.653 nan 8.270 nan 0.000 0.445 77 A N 4.164 126.917 122.820 -0.112 0.000 2.488 77 A HA 0.343 4.662 4.320 -0.001 0.000 0.249 77 A C -0.118 177.247 177.584 -0.366 0.000 1.083 77 A CA 0.117 51.973 52.037 -0.300 0.000 0.768 77 A CB 0.133 18.952 19.000 -0.302 0.000 1.017 77 A HN 0.631 nan 8.150 nan 0.000 0.496 78 L N 3.406 124.332 121.223 -0.495 0.000 2.427 78 L HA 0.378 4.717 4.340 -0.001 0.000 0.264 78 L C -1.212 175.426 176.870 -0.387 0.000 0.989 78 L CA -0.298 54.351 54.840 -0.318 0.000 0.865 78 L CB 0.931 42.901 42.059 -0.147 0.000 1.209 78 L HN 0.702 nan 8.230 nan 0.000 0.430 79 F N 1.627 121.575 119.950 -0.003 0.000 2.382 79 F HA 0.478 5.004 4.527 -0.002 0.000 0.331 79 F C 0.735 176.528 175.800 -0.011 0.000 1.121 79 F CA -0.230 57.761 58.000 -0.014 0.000 1.183 79 F CB 0.777 39.761 39.000 -0.028 0.000 1.207 79 F HN 0.389 nan 8.300 nan 0.000 0.555 80 Q N 0.000 119.907 119.800 0.178 0.000 2.668 80 Q HA 0.301 4.640 4.340 -0.001 0.000 0.298 80 Q C -1.454 174.596 176.000 0.084 0.000 1.071 80 Q CA -1.039 54.823 55.803 0.097 0.000 0.789 80 Q CB 1.230 30.004 28.738 0.060 0.000 1.497 80 Q HN 0.458 nan 8.270 nan 0.000 0.460 81 D N 0.789 121.224 120.400 0.058 0.000 2.424 81 D HA 0.211 4.850 4.640 -0.001 0.000 0.244 81 D C -0.275 176.062 176.300 0.062 0.000 1.134 81 D CA 0.376 54.406 54.000 0.050 0.000 0.881 81 D CB 0.453 41.279 40.800 0.042 0.000 1.191 81 D HN 0.225 nan 8.370 nan 0.000 0.445 82 I N 3.451 124.063 120.570 0.069 0.000 2.297 82 I HA 0.069 4.238 4.170 -0.001 0.000 0.291 82 I C 0.523 176.742 176.117 0.170 0.000 1.033 82 I CA -0.921 60.445 61.300 0.110 0.000 1.253 82 I CB 0.536 38.585 38.000 0.083 0.000 1.396 82 I HN -0.054 nan 8.210 nan 0.000 0.476 83 K N 6.686 127.162 120.400 0.127 0.000 2.485 83 K HA 0.031 4.350 4.320 -0.001 0.000 0.277 83 K C 0.183 176.831 176.600 0.080 0.000 0.990 83 K CA -0.067 56.273 56.287 0.088 0.000 0.994 83 K CB 0.450 32.975 32.500 0.042 0.000 0.906 83 K HN 0.591 nan 8.250 nan 0.000 0.488 84 K N 2.184 122.578 120.400 -0.010 0.000 2.258 84 K HA 0.252 4.571 4.320 -0.001 0.000 0.264 84 K C -2.289 174.163 176.600 -0.246 0.000 1.007 84 K CA -1.473 54.681 56.287 -0.222 0.000 0.941 84 K CB -0.239 32.169 32.500 -0.153 0.000 0.966 84 K HN 0.145 nan 8.250 nan 0.000 0.480 85 P HA -0.056 nan 4.420 nan 0.000 0.265 85 P C -0.091 177.134 177.300 -0.126 0.000 1.193 85 P CA 0.110 63.133 63.100 -0.128 0.000 0.765 85 P CB 0.815 32.507 31.700 -0.014 0.000 0.823 86 A N 2.847 125.635 122.820 -0.054 0.000 2.272 86 A HA -0.111 4.208 4.320 -0.001 0.000 0.213 86 A C 0.722 178.079 177.584 -0.378 0.000 1.183 86 A CA 1.422 53.369 52.037 -0.150 0.000 0.719 86 A CB -0.435 18.533 19.000 -0.054 0.000 0.771 86 A HN 0.514 nan 8.150 nan 0.000 0.484 87 E N -2.006 117.765 120.200 -0.713 0.000 2.430 87 E HA 0.248 4.597 4.350 -0.001 0.000 0.279 87 E C -0.973 175.021 176.600 -1.010 0.000 1.003 87 E CA -0.562 55.225 56.400 -1.021 0.000 0.801 87 E CB 1.047 29.824 29.700 -1.538 0.000 1.313 87 E HN 0.139 nan 8.360 nan 0.000 0.459 88 D N 0.300 120.222 120.400 -0.797 0.000 2.431 88 D HA 0.093 4.732 4.640 -0.001 0.000 0.227 88 D C -0.331 175.558 176.300 -0.685 0.000 1.030 88 D CA 0.675 54.345 54.000 -0.550 0.000 0.897 88 D CB 1.157 41.757 40.800 -0.333 0.000 1.058 88 D HN 0.286 nan 8.370 nan 0.000 0.500 89 E N -0.490 119.180 120.200 -0.884 0.000 2.238 89 E HA 0.264 4.613 4.350 -0.001 0.000 0.267 89 E C -0.396 175.505 176.600 -1.165 0.000 0.887 89 E CA -0.599 55.185 56.400 -1.027 0.000 0.769 89 E CB 1.810 31.151 29.700 -0.598 0.000 1.187 89 E HN 0.043 nan 8.360 nan 0.000 0.416 90 W N 1.603 122.168 121.300 -1.225 0.000 3.005 90 W HA 0.305 4.964 4.660 -0.001 0.000 0.374 90 W C 1.091 177.546 176.519 -0.107 0.000 1.076 90 W CA 0.316 57.383 57.345 -0.463 0.000 1.794 90 W CB 0.801 30.116 29.460 -0.241 0.000 1.113 90 W HN 0.978 nan 8.180 nan 0.000 0.584 91 G N 1.524 110.366 108.800 0.070 0.000 2.514 91 G HA2 -0.296 3.664 3.960 -0.001 0.000 0.265 91 G HA3 -0.296 3.664 3.960 -0.001 0.000 0.265 91 G C 0.088 175.190 174.900 0.337 0.000 1.150 91 G CA -0.085 45.140 45.100 0.208 0.000 0.959 91 G HN 0.096 nan 8.290 nan 0.000 0.556 92 K N 0.279 120.841 120.400 0.269 0.000 2.095 92 K HA 0.578 4.897 4.320 -0.001 0.000 0.252 92 K C 1.747 178.576 176.600 0.381 0.000 0.977 92 K CA 0.007 56.466 56.287 0.286 0.000 0.900 92 K CB 1.112 33.719 32.500 0.179 0.000 1.060 92 K HN 0.494 nan 8.250 nan 0.000 0.449 93 T N 1.559 116.354 114.554 0.402 0.000 2.649 93 T HA -0.165 4.185 4.350 -0.001 0.000 0.268 93 T C -1.169 173.666 174.700 0.225 0.000 1.036 93 T CA 1.584 63.875 62.100 0.319 0.000 1.157 93 T CB -0.956 67.961 68.868 0.082 0.000 0.861 93 T HN 0.499 nan 8.240 nan 0.000 0.445 94 P HA -0.050 nan 4.420 nan 0.000 0.218 94 P C 1.185 178.579 177.300 0.156 0.000 1.148 94 P CA 1.046 64.221 63.100 0.124 0.000 0.822 94 P CB -0.076 31.674 31.700 0.084 0.000 0.784 95 D N -0.546 119.970 120.400 0.193 0.000 2.077 95 D HA -0.117 4.522 4.640 -0.001 0.000 0.196 95 D C 2.054 178.505 176.300 0.252 0.000 0.986 95 D CA 1.603 55.723 54.000 0.200 0.000 0.829 95 D CB -0.811 40.112 40.800 0.205 0.000 0.983 95 D HN 0.017 nan 8.370 nan 0.000 0.453 96 A N 1.090 124.121 122.820 0.351 0.000 1.917 96 A HA -0.237 4.082 4.320 -0.001 0.000 0.219 96 A C 2.167 179.935 177.584 0.306 0.000 1.182 96 A CA 2.044 54.278 52.037 0.327 0.000 0.633 96 A CB -0.588 18.756 19.000 0.573 0.000 0.819 96 A HN 0.138 nan 8.150 nan 0.000 0.448 97 M N 0.041 119.838 119.600 0.329 0.000 2.159 97 M HA -0.107 4.372 4.480 -0.001 0.000 0.263 97 M C 1.819 178.249 176.300 0.217 0.000 1.063 97 M CA 1.736 57.204 55.300 0.280 0.000 1.110 97 M CB -0.420 32.266 32.600 0.143 0.000 1.374 97 M HN 0.395 nan 8.290 nan 0.000 0.411 98 K N -0.790 119.714 120.400 0.173 0.000 2.155 98 K HA 0.002 4.321 4.320 -0.001 0.000 0.203 98 K C 1.991 178.670 176.600 0.131 0.000 1.052 98 K CA 1.168 57.537 56.287 0.137 0.000 0.948 98 K CB -0.375 32.192 32.500 0.113 0.000 0.728 98 K HN 0.401 nan 8.250 nan 0.000 0.448 99 A N 1.985 124.889 122.820 0.140 0.000 1.855 99 A HA -0.096 4.223 4.320 -0.001 0.000 0.215 99 A C 2.469 180.083 177.584 0.050 0.000 1.191 99 A CA 1.842 53.940 52.037 0.101 0.000 0.613 99 A CB -0.717 18.349 19.000 0.110 0.000 0.829 99 A HN 0.300 nan 8.150 nan 0.000 0.442 100 A N -0.587 122.291 122.820 0.097 0.000 1.902 100 A HA -0.149 4.170 4.320 -0.001 0.000 0.217 100 A C 2.274 179.992 177.584 0.224 0.000 1.181 100 A CA 2.323 54.487 52.037 0.212 0.000 0.623 100 A CB -0.578 18.786 19.000 0.606 0.000 0.818 100 A HN 0.726 nan 8.150 nan 0.000 0.443 101 M N 0.149 119.870 119.600 0.203 0.000 2.117 101 M HA -0.064 4.416 4.480 -0.001 0.000 0.262 101 M C 2.059 178.427 176.300 0.114 0.000 1.065 101 M CA 2.112 57.508 55.300 0.160 0.000 1.114 101 M CB -0.314 32.370 32.600 0.140 0.000 1.361 101 M HN 0.322 nan 8.290 nan 0.000 0.408 102 A N 0.050 122.925 122.820 0.092 0.000 1.930 102 A HA -0.049 4.270 4.320 -0.001 0.000 0.217 102 A C 2.071 179.682 177.584 0.045 0.000 1.175 102 A CA 1.536 53.611 52.037 0.063 0.000 0.627 102 A CB -1.065 17.970 19.000 0.058 0.000 0.815 102 A HN 0.614 nan 8.150 nan 0.000 0.443 103 L N 0.018 121.261 121.223 0.034 0.000 2.017 103 L HA -0.132 4.207 4.340 -0.001 0.000 0.208 103 L C 2.119 179.005 176.870 0.026 0.000 1.073 103 L CA 2.345 57.181 54.840 -0.005 0.000 0.745 103 L CB -0.755 41.248 42.059 -0.094 0.000 0.894 103 L HN 0.352 nan 8.230 nan 0.000 0.432 104 E N 0.241 120.495 120.200 0.090 0.000 2.077 104 E HA -0.206 4.144 4.350 -0.001 0.000 0.193 104 E C 2.125 178.764 176.600 0.064 0.000 0.989 104 E CA 1.189 57.647 56.400 0.097 0.000 0.800 104 E CB -0.290 29.497 29.700 0.144 0.000 0.746 104 E HN 0.579 nan 8.360 nan 0.000 0.452 105 K N 0.853 121.291 120.400 0.063 0.000 2.209 105 K HA -0.128 4.191 4.320 -0.001 0.000 0.204 105 K C 2.147 178.768 176.600 0.035 0.000 1.048 105 K CA 0.723 57.040 56.287 0.051 0.000 0.940 105 K CB -0.028 32.502 32.500 0.050 0.000 0.729 105 K HN 0.029 nan 8.250 nan 0.000 0.451 106 K N 1.483 121.897 120.400 0.023 0.000 2.007 106 K HA -0.068 4.251 4.320 -0.001 0.000 0.206 106 K C 2.193 178.791 176.600 -0.003 0.000 1.047 106 K CA 0.734 57.026 56.287 0.008 0.000 0.937 106 K CB -0.050 32.448 32.500 -0.004 0.000 0.718 106 K HN 0.010 nan 8.250 nan 0.000 0.438 107 L N 1.351 122.554 121.223 -0.033 0.000 2.013 107 L HA -0.259 4.080 4.340 -0.001 0.000 0.212 107 L C 2.427 179.310 176.870 0.021 0.000 1.073 107 L CA 1.588 56.383 54.840 -0.075 0.000 0.753 107 L CB -0.649 41.298 42.059 -0.187 0.000 0.890 107 L HN 0.353 nan 8.230 nan 0.000 0.432 108 N N -0.093 118.635 118.700 0.047 0.000 2.069 108 N HA -0.274 4.465 4.740 -0.001 0.000 0.191 108 N C 1.860 177.405 175.510 0.058 0.000 1.031 108 N CA 1.518 54.611 53.050 0.071 0.000 0.852 108 N CB -0.082 38.445 38.487 0.067 0.000 1.018 108 N HN 0.186 nan 8.380 nan 0.000 0.423 109 Q N -0.135 119.691 119.800 0.043 0.000 2.226 109 Q HA 0.091 4.430 4.340 -0.001 0.000 0.204 109 Q C 1.744 177.771 176.000 0.045 0.000 0.975 109 Q CA 1.631 57.458 55.803 0.040 0.000 0.866 109 Q CB -0.497 28.260 28.738 0.032 0.000 0.915 109 Q HN 0.443 nan 8.270 nan 0.000 0.440 110 A N 0.104 122.950 122.820 0.043 0.000 1.855 110 A HA -0.112 4.207 4.320 -0.001 0.000 0.215 110 A C 2.056 179.680 177.584 0.067 0.000 1.191 110 A CA 1.387 53.453 52.037 0.048 0.000 0.613 110 A CB -0.811 18.214 19.000 0.043 0.000 0.829 110 A HN 0.437 nan 8.150 nan 0.000 0.442 111 L N -0.800 120.471 121.223 0.079 0.000 2.012 111 L HA -0.218 4.121 4.340 -0.001 0.000 0.210 111 L C 2.626 179.562 176.870 0.110 0.000 1.073 111 L CA 1.327 56.220 54.840 0.088 0.000 0.748 111 L CB -0.654 41.469 42.059 0.106 0.000 0.891 111 L HN 0.352 nan 8.230 nan 0.000 0.431 112 L N -0.482 120.794 121.223 0.089 0.000 2.079 112 L HA -0.257 4.083 4.340 -0.001 0.000 0.210 112 L C 2.290 179.226 176.870 0.110 0.000 1.081 112 L CA 1.228 56.119 54.840 0.085 0.000 0.752 112 L CB -0.457 41.632 42.059 0.050 0.000 0.896 112 L HN 0.293 nan 8.230 nan 0.000 0.433 113 D N -0.586 119.865 120.400 0.084 0.000 2.117 113 D HA -0.167 4.472 4.640 -0.001 0.000 0.198 113 D C 2.014 178.362 176.300 0.079 0.000 0.982 113 D CA 0.966 55.009 54.000 0.072 0.000 0.828 113 D CB -0.071 40.759 40.800 0.050 0.000 0.967 113 D HN 0.131 nan 8.370 nan 0.000 0.464 114 L N 0.634 121.909 121.223 0.087 0.000 2.083 114 L HA -0.143 4.196 4.340 -0.001 0.000 0.209 114 L C 2.117 179.046 176.870 0.099 0.000 1.083 114 L CA 1.761 56.649 54.840 0.080 0.000 0.752 114 L CB -0.711 41.396 42.059 0.079 0.000 0.899 114 L HN 0.156 nan 8.230 nan 0.000 0.433 115 H N -0.376 118.728 119.070 0.058 0.000 2.357 115 H HA -0.070 4.485 4.556 -0.002 0.000 0.301 115 H C 1.949 177.308 175.328 0.051 0.000 1.082 115 H CA 1.460 57.547 56.048 0.065 0.000 1.342 115 H CB 0.250 30.050 29.762 0.063 0.000 1.389 115 H HN 0.457 nan 8.280 nan 0.000 0.511 116 A N 1.132 124.052 122.820 0.166 0.000 1.933 116 A HA -0.141 4.178 4.320 -0.001 0.000 0.218 116 A C 2.541 180.141 177.584 0.027 0.000 1.175 116 A CA 1.385 53.483 52.037 0.102 0.000 0.628 116 A CB -0.801 18.254 19.000 0.091 0.000 0.814 116 A HN 0.418 nan 8.150 nan 0.000 0.444 117 L N 0.023 121.257 121.223 0.018 0.000 2.056 117 L HA 0.001 4.340 4.340 -0.001 0.000 0.207 117 L C 2.384 179.236 176.870 -0.031 0.000 1.078 117 L CA 2.272 57.108 54.840 -0.006 0.000 0.749 117 L CB -0.958 41.099 42.059 -0.004 0.000 0.901 117 L HN 0.290 nan 8.230 nan 0.000 0.433 118 G N -1.702 107.065 108.800 -0.054 0.000 2.432 118 G HA2 -0.213 3.746 3.960 -0.001 0.000 0.219 118 G HA3 -0.213 3.746 3.960 -0.001 0.000 0.219 118 G C 1.510 176.354 174.900 -0.094 0.000 1.135 118 G CA 0.862 45.917 45.100 -0.075 0.000 0.767 118 G HN 0.501 nan 8.290 nan 0.000 0.550 119 S N 1.202 116.827 115.700 -0.125 0.000 2.371 119 S HA 0.079 4.548 4.470 -0.001 0.000 0.224 119 S C 2.769 177.353 174.600 -0.026 0.000 1.029 119 S CA 0.991 59.145 58.200 -0.076 0.000 0.978 119 S CB -0.337 62.840 63.200 -0.039 0.000 0.833 119 S HN 0.549 nan 8.310 nan 0.000 0.466 120 A N 2.066 124.876 122.820 -0.017 0.000 1.933 120 A HA -0.056 4.263 4.320 -0.001 0.000 0.218 120 A C 1.962 179.539 177.584 -0.011 0.000 1.175 120 A CA 1.075 53.108 52.037 -0.007 0.000 0.628 120 A CB -0.276 18.722 19.000 -0.004 0.000 0.814 120 A HN 0.212 nan 8.150 nan 0.000 0.444 121 R N 0.171 120.659 120.500 -0.019 0.000 2.320 121 R HA 0.029 4.368 4.340 -0.001 0.000 0.211 121 R C 0.554 176.850 176.300 -0.007 0.000 0.931 121 R CA 0.933 57.022 56.100 -0.018 0.000 1.071 121 R CB -1.409 28.872 30.300 -0.032 0.000 1.025 121 R HN 0.829 nan 8.270 nan 0.000 0.495 122 T N -0.715 113.835 114.554 -0.006 0.000 3.506 122 T HA -0.208 4.141 4.350 -0.001 0.000 0.407 122 T C -0.400 174.311 174.700 0.019 0.000 0.766 122 T CA 0.753 62.856 62.100 0.004 0.000 2.070 122 T CB -1.558 67.316 68.868 0.010 0.000 1.712 122 T HN 0.170 nan 8.240 nan 0.000 0.692 123 D N 2.256 122.667 120.400 0.018 0.000 2.485 123 D HA 0.321 4.960 4.640 -0.001 0.000 0.256 123 D C -0.471 175.868 176.300 0.065 0.000 1.141 123 D CA -2.273 51.762 54.000 0.059 0.000 0.942 123 D CB 1.425 42.270 40.800 0.075 0.000 1.003 123 D HN 0.304 nan 8.370 nan 0.000 0.507 124 P HA -0.220 nan 4.420 nan 0.000 0.215 124 P C 1.453 178.819 177.300 0.110 0.000 1.153 124 P CA 1.005 64.147 63.100 0.071 0.000 0.853 124 P CB 0.194 31.935 31.700 0.069 0.000 0.788 125 H N 0.489 119.599 119.070 0.067 0.000 2.319 125 H HA -0.123 4.432 4.556 -0.002 0.000 0.299 125 H C 2.044 177.461 175.328 0.149 0.000 1.092 125 H CA 1.461 57.563 56.048 0.091 0.000 1.302 125 H CB -0.678 29.115 29.762 0.051 0.000 1.373 125 H HN -0.026 nan 8.280 nan 0.000 0.497 126 L N 0.625 122.038 121.223 0.316 0.000 2.012 126 L HA -0.172 4.167 4.340 -0.001 0.000 0.210 126 L C 2.849 179.867 176.870 0.247 0.000 1.073 126 L CA 1.837 56.863 54.840 0.311 0.000 0.748 126 L CB -1.037 41.163 42.059 0.236 0.000 0.891 126 L HN 0.315 nan 8.230 nan 0.000 0.431 127 C N -0.217 119.141 119.300 0.097 0.000 2.413 127 C HA -0.170 4.289 4.460 -0.001 0.000 0.276 127 C C 2.488 177.600 174.990 0.204 0.000 1.248 127 C CA 1.100 60.144 59.018 0.043 0.000 1.742 127 C CB -1.180 26.477 27.740 -0.138 0.000 2.017 127 C HN 0.722 nan 8.230 nan 0.000 0.481 128 D N -0.333 120.139 120.400 0.120 0.000 2.117 128 D HA -0.165 4.474 4.640 -0.001 0.000 0.198 128 D C 1.861 178.213 176.300 0.087 0.000 0.982 128 D CA 0.993 55.034 54.000 0.068 0.000 0.828 128 D CB -0.361 40.430 40.800 -0.015 0.000 0.967 128 D HN 0.512 nan 8.370 nan 0.000 0.464 129 F N 0.516 120.457 119.950 -0.014 0.000 2.126 129 F HA -0.130 4.396 4.527 -0.002 0.000 0.299 129 F C 1.828 177.800 175.800 0.287 0.000 1.096 129 F CA 1.252 59.324 58.000 0.121 0.000 1.255 129 F CB -0.054 39.027 39.000 0.135 0.000 0.997 129 F HN -0.002 nan 8.300 nan 0.000 0.479 130 L N 0.026 121.367 121.223 0.198 0.000 2.072 130 L HA -0.160 4.179 4.340 -0.001 0.000 0.205 130 L C 2.372 179.319 176.870 0.127 0.000 1.079 130 L CA 1.522 56.489 54.840 0.212 0.000 0.752 130 L CB -0.774 41.472 42.059 0.313 0.000 0.906 130 L HN 0.129 nan 8.230 nan 0.000 0.436 131 E N -0.424 119.832 120.200 0.093 0.000 2.077 131 E HA -0.182 4.167 4.350 -0.001 0.000 0.193 131 E C 2.090 178.632 176.600 -0.097 0.000 0.989 131 E CA 1.842 58.243 56.400 0.002 0.000 0.800 131 E CB -0.097 29.615 29.700 0.019 0.000 0.746 131 E HN 0.455 nan 8.360 nan 0.000 0.452 132 T N 0.038 114.482 114.554 -0.184 0.000 2.732 132 T HA -0.087 4.263 4.350 -0.001 0.000 0.261 132 T C 1.456 175.825 174.700 -0.553 0.000 1.040 132 T CA 1.038 62.904 62.100 -0.389 0.000 1.145 132 T CB -0.151 68.397 68.868 -0.534 0.000 0.866 132 T HN 0.275 nan 8.240 nan 0.000 0.427 133 H N -1.199 117.621 119.070 -0.417 0.000 2.622 133 H HA 0.311 4.866 4.556 -0.002 0.000 0.269 133 H C 0.889 175.632 175.328 -0.976 0.000 0.977 133 H CA 0.361 55.980 56.048 -0.714 0.000 1.179 133 H CB 0.394 29.562 29.762 -0.990 0.000 1.458 133 H HN 0.358 nan 8.280 nan 0.000 0.531 134 F N -0.395 119.479 119.950 -0.126 0.000 2.347 134 F HA 0.112 4.639 4.527 -0.001 0.000 0.266 134 F C 2.234 178.025 175.800 -0.014 0.000 0.884 134 F CA -0.178 57.791 58.000 -0.052 0.000 1.123 134 F CB -0.427 38.548 39.000 -0.042 0.000 1.098 134 F HN -0.153 nan 8.300 nan 0.000 0.803 135 L N 0.543 121.866 121.223 0.167 0.000 2.034 135 L HA -0.295 4.044 4.340 -0.001 0.000 0.217 135 L C 1.868 178.762 176.870 0.040 0.000 1.077 135 L CA 2.266 57.155 54.840 0.082 0.000 0.769 135 L CB -0.661 41.407 42.059 0.014 0.000 0.890 135 L HN 0.232 nan 8.230 nan 0.000 0.435 136 D N -0.724 119.676 120.400 -0.000 0.000 2.162 136 D HA -0.152 4.487 4.640 -0.001 0.000 0.203 136 D C 2.136 178.432 176.300 -0.005 0.000 0.967 136 D CA 0.543 54.534 54.000 -0.016 0.000 0.840 136 D CB 0.189 40.962 40.800 -0.046 0.000 0.972 136 D HN 0.155 nan 8.370 nan 0.000 0.482 137 E N 0.573 120.767 120.200 -0.009 0.000 2.118 137 E HA -0.179 4.171 4.350 -0.001 0.000 0.195 137 E C 1.969 178.598 176.600 0.048 0.000 0.992 137 E CA 0.808 57.207 56.400 -0.001 0.000 0.804 137 E CB -0.100 29.584 29.700 -0.027 0.000 0.741 137 E HN 0.447 nan 8.360 nan 0.000 0.458 138 E N 0.424 120.677 120.200 0.088 0.000 2.028 138 E HA -0.101 4.249 4.350 -0.001 0.000 0.191 138 E C 2.423 179.063 176.600 0.066 0.000 0.988 138 E CA 0.596 57.055 56.400 0.099 0.000 0.799 138 E CB -0.497 29.276 29.700 0.121 0.000 0.755 138 E HN 0.084 nan 8.360 nan 0.000 0.447 139 V N 2.076 122.018 119.914 0.047 0.000 2.324 139 V HA -0.275 3.844 4.120 -0.001 0.000 0.250 139 V C 2.292 178.402 176.094 0.027 0.000 1.060 139 V CA 1.899 64.218 62.300 0.032 0.000 1.042 139 V CB -0.468 31.364 31.823 0.016 0.000 0.650 139 V HN 0.241 nan 8.190 nan 0.000 0.450 140 K N -0.533 119.878 120.400 0.019 0.000 2.097 140 K HA -0.153 4.166 4.320 -0.001 0.000 0.206 140 K C 2.106 178.724 176.600 0.031 0.000 1.049 140 K CA 1.251 57.546 56.287 0.013 0.000 0.933 140 K CB -0.353 32.147 32.500 -0.001 0.000 0.717 140 K HN 0.280 nan 8.250 nan 0.000 0.442 141 L N 1.600 122.849 121.223 0.044 0.000 2.072 141 L HA -0.071 4.268 4.340 -0.001 0.000 0.205 141 L C 1.935 178.864 176.870 0.098 0.000 1.079 141 L CA 1.384 56.266 54.840 0.069 0.000 0.752 141 L CB -0.275 41.819 42.059 0.059 0.000 0.906 141 L HN 0.093 nan 8.230 nan 0.000 0.436 142 I N -0.443 120.178 120.570 0.085 0.000 2.226 142 I HA -0.314 3.856 4.170 -0.001 0.000 0.245 142 I C 2.475 178.637 176.117 0.075 0.000 1.100 142 I CA 1.501 62.855 61.300 0.089 0.000 1.374 142 I CB -0.337 37.707 38.000 0.073 0.000 1.057 142 I HN 0.236 nan 8.210 nan 0.000 0.413 143 K N 1.687 122.117 120.400 0.050 0.000 2.057 143 K HA -0.234 4.085 4.320 -0.001 0.000 0.207 143 K C 2.114 178.726 176.600 0.019 0.000 1.049 143 K CA 1.663 57.966 56.287 0.027 0.000 0.931 143 K CB -0.191 32.316 32.500 0.011 0.000 0.714 143 K HN 0.089 nan 8.250 nan 0.000 0.440 144 K N -0.271 120.151 120.400 0.037 0.000 2.097 144 K HA -0.118 4.201 4.320 -0.001 0.000 0.206 144 K C 2.053 178.706 176.600 0.089 0.000 1.049 144 K CA 1.612 57.914 56.287 0.025 0.000 0.933 144 K CB -0.075 32.481 32.500 0.093 0.000 0.717 144 K HN 0.186 nan 8.250 nan 0.000 0.442 145 M N -0.355 119.342 119.600 0.162 0.000 2.156 145 M HA -0.046 4.433 4.480 -0.001 0.000 0.264 145 M C 2.139 178.514 176.300 0.125 0.000 1.067 145 M CA 1.708 57.125 55.300 0.196 0.000 1.131 145 M CB -0.211 32.507 32.600 0.197 0.000 1.368 145 M HN 0.364 nan 8.290 nan 0.000 0.416 146 G N -0.052 108.796 108.800 0.081 0.000 2.442 146 G HA2 -0.234 3.725 3.960 -0.001 0.000 0.219 146 G HA3 -0.234 3.725 3.960 -0.001 0.000 0.219 146 G C 1.045 175.959 174.900 0.025 0.000 1.141 146 G CA 1.249 46.382 45.100 0.055 0.000 0.763 146 G HN 0.351 nan 8.290 nan 0.000 0.554 147 D N -0.022 120.364 120.400 -0.024 0.000 2.084 147 D HA -0.064 4.575 4.640 -0.001 0.000 0.196 147 D C 2.233 178.478 176.300 -0.092 0.000 0.985 147 D CA 0.733 54.676 54.000 -0.093 0.000 0.826 147 D CB -0.456 40.230 40.800 -0.190 0.000 0.978 147 D HN 0.284 nan 8.370 nan 0.000 0.456 148 H N 0.540 119.572 119.070 -0.062 0.000 2.353 148 H HA -0.071 4.484 4.556 -0.002 0.000 0.298 148 H C 2.475 177.771 175.328 -0.054 0.000 1.103 148 H CA 0.679 56.664 56.048 -0.105 0.000 1.293 148 H CB -0.371 29.268 29.762 -0.206 0.000 1.372 148 H HN 0.166 nan 8.280 nan 0.000 0.501 149 L N 0.056 121.347 121.223 0.114 0.000 1.970 149 L HA -0.196 4.143 4.340 -0.001 0.000 0.212 149 L C 2.650 179.581 176.870 0.102 0.000 1.071 149 L CA 1.770 56.669 54.840 0.099 0.000 0.751 149 L CB -0.751 41.367 42.059 0.098 0.000 0.889 149 L HN 0.229 nan 8.230 nan 0.000 0.432 150 T N -0.536 114.061 114.554 0.072 0.000 2.737 150 T HA -0.192 4.157 4.350 -0.001 0.000 0.269 150 T C 1.661 176.381 174.700 0.032 0.000 1.040 150 T CA 1.476 63.605 62.100 0.049 0.000 1.142 150 T CB -0.295 68.576 68.868 0.005 0.000 0.861 150 T HN 0.344 nan 8.240 nan 0.000 0.456 151 N N 0.594 119.308 118.700 0.023 0.000 2.354 151 N HA 0.123 4.862 4.740 -0.001 0.000 0.179 151 N C 1.853 177.389 175.510 0.044 0.000 1.021 151 N CA 0.546 53.603 53.050 0.012 0.000 0.887 151 N CB -0.078 38.401 38.487 -0.012 0.000 0.974 151 N HN 0.352 nan 8.380 nan 0.000 0.437 152 L N 0.444 121.709 121.223 0.070 0.000 2.056 152 L HA -0.160 4.179 4.340 -0.001 0.000 0.207 152 L C 2.567 179.512 176.870 0.126 0.000 1.078 152 L CA 0.989 55.874 54.840 0.075 0.000 0.749 152 L CB -0.539 41.557 42.059 0.062 0.000 0.901 152 L HN 0.225 nan 8.230 nan 0.000 0.433 153 H N 0.901 119.983 119.070 0.021 0.000 2.353 153 H HA -0.200 4.355 4.556 -0.002 0.000 0.300 153 H C 2.252 177.589 175.328 0.014 0.000 1.090 153 H CA 1.782 57.843 56.048 0.021 0.000 1.327 153 H CB -0.034 29.741 29.762 0.021 0.000 1.383 153 H HN 0.154 nan 8.280 nan 0.000 0.508 154 R N 0.325 120.888 120.500 0.104 0.000 2.193 154 R HA -0.031 4.308 4.340 -0.001 0.000 0.229 154 R C 1.706 178.033 176.300 0.046 0.000 1.110 154 R CA 0.828 56.931 56.100 0.006 0.000 0.988 154 R CB -0.175 30.103 30.300 -0.037 0.000 0.871 154 R HN 0.345 nan 8.270 nan 0.000 0.458 155 L N 0.421 121.685 121.223 0.068 0.000 2.627 155 L HA 0.161 4.500 4.340 -0.001 0.000 0.233 155 L C 0.761 177.666 176.870 0.058 0.000 1.144 155 L CA -0.003 54.867 54.840 0.049 0.000 0.892 155 L CB 0.351 42.433 42.059 0.037 0.000 1.039 155 L HN 0.180 nan 8.230 nan 0.000 0.442 156 G N -0.339 108.515 108.800 0.089 0.000 2.873 156 G HA2 0.504 4.463 3.960 -0.001 0.000 0.340 156 G HA3 0.504 4.463 3.960 -0.001 0.000 0.340 156 G C 0.433 175.376 174.900 0.071 0.000 1.171 156 G CA 0.372 45.520 45.100 0.080 0.000 1.113 156 G HN 0.324 nan 8.290 nan 0.000 0.471 157 G N 3.348 112.176 108.800 0.046 0.000 2.826 157 G HA2 -0.148 3.811 3.960 -0.001 0.000 0.233 157 G HA3 -0.148 3.811 3.960 -0.001 0.000 0.233 157 G C -1.863 173.053 174.900 0.026 0.000 1.296 157 G CA -0.165 44.957 45.100 0.036 0.000 1.001 157 G HN 0.934 nan 8.290 nan 0.000 0.576 158 P HA 0.562 nan 4.420 nan 0.000 0.274 158 P C 0.142 177.444 177.300 0.002 0.000 1.237 158 P CA 0.716 63.822 63.100 0.009 0.000 0.793 158 P CB 0.983 32.686 31.700 0.005 0.000 0.977 159 E N 0.000 120.198 120.200 -0.004 0.000 2.725 159 E HA 0.000 4.349 4.350 -0.001 0.000 0.291 159 E CA 0.000 56.394 56.400 -0.011 0.000 0.976 159 E CB 0.000 29.686 29.700 -0.024 0.000 0.812 159 E HN 0.000 nan 8.360 nan 0.000 0.440