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 2okw_1_B DATA FIRST_RESID 7 DATA SEQUENCE LFTGVVPILV ELDGDVNGHK FSVSGEGEGD ATYGKLTLKF ICTTGKLPVP DATA SEQUENCE WPTLVTTLXX XVQCFSRYPD HMKQHDFFKS AMPEGYVQER TIFFKDDGNY DATA SEQUENCE KTRAEVKFEG DTLVNRIELK GIDFKEDGNI LGHKLEYNYN SHNVYIMADK DATA SEQUENCE QKNGIKVNFK IRHNIEDGSV QLADHYQQNT PIGDGPVLLP DNHYLSTQCA DATA SEQUENCE LSKDPNEKRD HMVLLEFVTA AGI 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 7 L HA 0.000 nan 4.340 nan 0.000 0.249 7 L C 0.000 176.593 176.870 -0.461 0.000 1.165 7 L CA 0.000 54.579 54.840 -0.436 0.000 0.813 7 L CB 0.000 41.673 42.059 -0.643 0.000 0.961 8 F N 0.377 120.365 119.950 0.064 0.000 2.791 8 F HA 0.150 4.677 4.527 -0.000 0.000 0.308 8 F C 1.993 177.861 175.800 0.113 0.000 1.138 8 F CA 0.524 58.597 58.000 0.121 0.000 1.294 8 F CB 0.147 39.185 39.000 0.062 0.000 0.975 8 F HN -0.047 nan 8.300 nan 0.000 0.512 9 T N -2.358 112.301 114.554 0.175 0.000 2.684 9 T HA 0.009 4.360 4.350 0.000 0.000 0.267 9 T C 1.484 176.277 174.700 0.153 0.000 1.036 9 T CA 1.441 63.622 62.100 0.135 0.000 1.148 9 T CB -0.436 68.474 68.868 0.070 0.000 0.863 9 T HN 0.327 nan 8.240 nan 0.000 0.436 10 G N 0.480 109.373 108.800 0.155 0.000 3.340 10 G HA2 0.534 4.494 3.960 0.000 0.000 0.176 10 G HA3 0.534 4.494 3.960 0.000 0.000 0.176 10 G C -1.022 173.991 174.900 0.189 0.000 1.103 10 G CA -0.360 44.837 45.100 0.160 0.000 0.779 10 G HN 0.304 nan 8.290 nan 0.000 0.673 11 V N 1.105 121.097 119.914 0.130 0.000 2.432 11 V HA 0.454 4.575 4.120 0.000 0.000 0.271 11 V C -0.187 175.974 176.094 0.111 0.000 1.046 11 V CA -0.355 62.008 62.300 0.105 0.000 0.945 11 V CB 0.903 32.747 31.823 0.035 0.000 0.992 11 V HN 0.335 nan 8.190 nan 0.000 0.471 12 V N 8.017 128.028 119.914 0.163 0.000 2.459 12 V HA 0.442 4.563 4.120 0.000 0.000 0.295 12 V C -2.067 174.069 176.094 0.070 0.000 1.029 12 V CA -1.895 60.516 62.300 0.186 0.000 0.874 12 V CB 2.130 34.194 31.823 0.402 0.000 0.985 12 V HN 0.723 nan 8.190 nan 0.000 0.438 13 P HA 0.389 nan 4.420 nan 0.000 0.272 13 P C -0.957 176.327 177.300 -0.027 0.000 1.223 13 P CA -0.024 63.065 63.100 -0.017 0.000 0.784 13 P CB 1.376 33.075 31.700 -0.001 0.000 0.923 14 I N 1.813 122.332 120.570 -0.085 0.000 2.647 14 I HA 0.397 4.567 4.170 0.000 0.000 0.295 14 I C -0.531 175.542 176.117 -0.072 0.000 1.078 14 I CA -1.082 60.171 61.300 -0.078 0.000 1.048 14 I CB 2.251 40.159 38.000 -0.153 0.000 1.239 14 I HN 0.179 nan 8.210 nan 0.000 0.421 15 L N 7.119 128.320 121.223 -0.035 0.000 2.408 15 L HA 0.739 5.079 4.340 0.000 0.000 0.268 15 L C -1.376 175.510 176.870 0.027 0.000 0.986 15 L CA -0.503 54.325 54.840 -0.019 0.000 0.820 15 L CB 2.023 44.075 42.059 -0.010 0.000 1.303 15 L HN 0.313 nan 8.230 nan 0.000 0.411 16 V N 3.976 123.932 119.914 0.071 0.000 2.588 16 V HA 0.684 4.805 4.120 0.000 0.000 0.304 16 V C -0.895 175.294 176.094 0.160 0.000 1.042 16 V CA -0.601 61.794 62.300 0.159 0.000 0.877 16 V CB 1.893 33.926 31.823 0.351 0.000 0.996 16 V HN 0.708 nan 8.190 nan 0.000 0.425 17 E N 4.257 124.528 120.200 0.119 0.000 2.246 17 E HA 0.565 4.916 4.350 0.000 0.000 0.266 17 E C -1.324 175.318 176.600 0.071 0.000 0.880 17 E CA -0.416 56.040 56.400 0.094 0.000 0.762 17 E CB 3.067 32.799 29.700 0.053 0.000 1.180 17 E HN 0.640 nan 8.360 nan 0.000 0.416 18 L N 2.521 123.782 121.223 0.063 0.000 2.409 18 L HA 0.490 4.830 4.340 0.000 0.000 0.272 18 L C -1.281 175.531 176.870 -0.097 0.000 0.980 18 L CA -0.546 54.291 54.840 -0.004 0.000 0.826 18 L CB 1.528 43.602 42.059 0.025 0.000 1.268 18 L HN 0.245 nan 8.230 nan 0.000 0.407 19 D N 4.423 124.724 120.400 -0.166 0.000 2.414 19 D HA 0.519 5.159 4.640 0.000 0.000 0.232 19 D C -0.241 175.801 176.300 -0.431 0.000 1.070 19 D CA 0.002 53.843 54.000 -0.264 0.000 0.839 19 D CB 2.211 42.916 40.800 -0.158 0.000 1.079 19 D HN 0.732 nan 8.370 nan 0.000 0.521 20 G N 0.840 109.121 108.800 -0.865 0.000 2.511 20 G HA2 0.483 4.443 3.960 0.000 0.000 0.318 20 G HA3 0.483 4.443 3.960 0.000 0.000 0.318 20 G C -1.113 173.330 174.900 -0.761 0.000 1.210 20 G CA -0.411 44.065 45.100 -1.040 0.000 0.969 20 G HN 0.282 nan 8.290 nan 0.000 0.484 21 D N 0.343 120.543 120.400 -0.332 0.000 2.470 21 D HA 0.318 4.959 4.640 0.000 0.000 0.233 21 D C -1.263 175.072 176.300 0.058 0.000 1.372 21 D CA -0.159 53.795 54.000 -0.077 0.000 0.994 21 D CB 1.939 42.697 40.800 -0.069 0.000 1.377 21 D HN 0.137 nan 8.370 nan 0.000 0.586 22 V N 4.147 124.169 119.914 0.180 0.000 2.378 22 V HA 0.283 4.404 4.120 0.000 0.000 0.288 22 V C 0.556 176.789 176.094 0.233 0.000 1.016 22 V CA -0.750 61.649 62.300 0.166 0.000 0.840 22 V CB 1.231 33.076 31.823 0.036 0.000 0.994 22 V HN 0.639 nan 8.190 nan 0.000 0.431 23 N N 3.983 122.829 118.700 0.243 0.000 2.696 23 N HA -0.231 4.510 4.740 0.000 0.000 0.249 23 N C 1.187 176.805 175.510 0.180 0.000 1.090 23 N CA 1.854 55.053 53.050 0.249 0.000 0.716 23 N CB -0.951 37.716 38.487 0.300 0.000 1.020 23 N HN 1.439 nan 8.380 nan 0.000 0.548 24 G N -2.289 106.567 108.800 0.094 0.000 2.217 24 G HA2 -0.341 3.619 3.960 0.000 0.000 0.246 24 G HA3 -0.341 3.619 3.960 0.000 0.000 0.246 24 G C -0.207 174.632 174.900 -0.101 0.000 0.990 24 G CA 0.332 45.408 45.100 -0.039 0.000 0.627 24 G HN 0.668 nan 8.290 nan 0.000 0.522 25 H N 1.921 121.021 119.070 0.050 0.000 2.934 25 H HA 0.526 5.082 4.556 0.001 0.000 0.273 25 H C 0.614 176.024 175.328 0.136 0.000 1.121 25 H CA 0.183 56.272 56.048 0.068 0.000 1.451 25 H CB 0.548 30.333 29.762 0.040 0.000 1.469 25 H HN 0.342 nan 8.280 nan 0.000 0.476 26 K N 3.613 124.107 120.400 0.157 0.000 2.144 26 K HA 0.443 4.764 4.320 0.000 0.000 0.270 26 K C -0.667 176.048 176.600 0.193 0.000 1.005 26 K CA -0.509 55.828 56.287 0.083 0.000 0.932 26 K CB 1.010 33.507 32.500 -0.006 0.000 1.021 26 K HN 0.502 nan 8.250 nan 0.000 0.462 27 F N -2.595 117.332 119.950 -0.038 0.000 2.741 27 F HA 0.535 5.062 4.527 0.001 0.000 0.311 27 F C -1.250 174.524 175.800 -0.043 0.000 1.149 27 F CA -1.003 56.970 58.000 -0.045 0.000 0.930 27 F CB 1.293 40.243 39.000 -0.084 0.000 1.312 27 F HN 0.268 nan 8.300 nan 0.000 0.450 28 S N 0.876 116.638 115.700 0.104 0.000 2.548 28 S HA 0.850 5.320 4.470 0.000 0.000 0.286 28 S C -1.458 173.258 174.600 0.193 0.000 1.098 28 S CA -0.772 57.447 58.200 0.032 0.000 0.930 28 S CB 2.141 65.356 63.200 0.025 0.000 1.070 28 S HN 0.645 nan 8.310 nan 0.000 0.480 29 V N 2.084 122.105 119.914 0.179 0.000 2.638 29 V HA 0.587 4.707 4.120 0.000 0.000 0.306 29 V C -0.509 175.744 176.094 0.265 0.000 1.052 29 V CA -0.533 61.938 62.300 0.286 0.000 0.885 29 V CB 2.099 34.120 31.823 0.330 0.000 0.999 29 V HN 0.850 nan 8.190 nan 0.000 0.424 30 S N 2.397 118.272 115.700 0.292 0.000 2.473 30 S HA 0.851 5.322 4.470 0.000 0.000 0.307 30 S C 0.145 174.905 174.600 0.267 0.000 1.094 30 S CA -0.458 57.877 58.200 0.224 0.000 1.070 30 S CB 1.821 65.101 63.200 0.133 0.000 1.019 30 S HN 1.102 nan 8.310 nan 0.000 0.480 31 G N 1.661 110.577 108.800 0.193 0.000 2.571 31 G HA2 0.719 4.679 3.960 0.000 0.000 0.304 31 G HA3 0.719 4.679 3.960 0.000 0.000 0.304 31 G C -1.501 173.276 174.900 -0.205 0.000 1.314 31 G CA -0.593 44.425 45.100 -0.137 0.000 0.975 31 G HN 0.581 nan 8.290 nan 0.000 0.485 32 E N -0.520 119.478 120.200 -0.337 0.000 2.390 32 E HA 0.694 5.044 4.350 0.000 0.000 0.277 32 E C -0.020 176.412 176.600 -0.279 0.000 0.939 32 E CA -0.566 55.698 56.400 -0.227 0.000 0.769 32 E CB 2.751 32.367 29.700 -0.141 0.000 1.251 32 E HN 0.988 nan 8.360 nan 0.000 0.450 33 G N 1.259 109.928 108.800 -0.218 0.000 2.452 33 G HA2 0.300 4.260 3.960 0.000 0.000 0.224 33 G HA3 0.300 4.260 3.960 0.000 0.000 0.224 33 G C -1.661 173.118 174.900 -0.203 0.000 1.208 33 G CA -0.444 44.522 45.100 -0.223 0.000 0.946 33 G HN 0.594 nan 8.290 nan 0.000 0.481 34 E N -1.248 118.804 120.200 -0.245 0.000 2.412 34 E HA 0.618 4.968 4.350 0.000 0.000 0.279 34 E C -0.580 175.771 176.600 -0.414 0.000 0.984 34 E CA -0.818 55.425 56.400 -0.262 0.000 0.788 34 E CB 1.834 31.436 29.700 -0.164 0.000 1.277 34 E HN 1.301 nan 8.360 nan 0.000 0.455 35 G N 0.588 109.047 108.800 -0.567 0.000 2.542 35 G HA2 0.452 4.413 3.960 0.000 0.000 0.311 35 G HA3 0.452 4.413 3.960 0.000 0.000 0.311 35 G C -1.536 173.271 174.900 -0.155 0.000 1.298 35 G CA -0.477 44.122 45.100 -0.834 0.000 0.973 35 G HN 0.451 nan 8.290 nan 0.000 0.487 36 D N 1.570 121.998 120.400 0.048 0.000 2.375 36 D HA 0.413 5.053 4.640 0.000 0.000 0.259 36 D C 1.205 177.718 176.300 0.355 0.000 1.235 36 D CA -0.184 53.965 54.000 0.249 0.000 0.924 36 D CB 1.389 42.291 40.800 0.169 0.000 1.143 36 D HN 0.351 nan 8.370 nan 0.000 0.529 37 A N 2.495 125.600 122.820 0.475 0.000 2.024 37 A HA -0.153 4.167 4.320 0.000 0.000 0.220 37 A C 1.986 179.708 177.584 0.231 0.000 1.164 37 A CA 1.698 53.938 52.037 0.339 0.000 0.643 37 A CB -0.331 18.818 19.000 0.248 0.000 0.806 37 A HN 0.546 nan 8.150 nan 0.000 0.451 38 T N -1.390 113.306 114.554 0.236 0.000 2.720 38 T HA -0.162 4.188 4.350 0.000 0.000 0.268 38 T C 1.471 176.189 174.700 0.030 0.000 1.037 38 T CA 1.909 64.075 62.100 0.110 0.000 1.144 38 T CB -0.387 68.533 68.868 0.087 0.000 0.864 38 T HN 0.631 nan 8.240 nan 0.000 0.444 39 Y N 0.331 120.699 120.300 0.114 0.000 2.500 39 Y HA 0.365 4.916 4.550 0.001 0.000 0.270 39 Y C 1.898 177.879 175.900 0.135 0.000 1.134 39 Y CA -0.141 58.031 58.100 0.119 0.000 1.293 39 Y CB -0.071 38.462 38.460 0.123 0.000 1.063 39 Y HN 0.320 nan 8.280 nan 0.000 0.534 40 G N 1.190 110.144 108.800 0.256 0.000 2.198 40 G HA2 -0.334 3.626 3.960 0.000 0.000 0.257 40 G HA3 -0.334 3.626 3.960 0.000 0.000 0.257 40 G C 0.127 175.107 174.900 0.134 0.000 1.042 40 G CA 0.363 45.574 45.100 0.184 0.000 0.791 40 G HN 0.347 nan 8.290 nan 0.000 0.502 41 K N -0.267 120.188 120.400 0.090 0.000 2.164 41 K HA 0.780 5.100 4.320 0.000 0.000 0.258 41 K C -0.107 176.350 176.600 -0.240 0.000 0.951 41 K CA -0.967 55.217 56.287 -0.173 0.000 0.844 41 K CB 0.769 33.164 32.500 -0.175 0.000 1.099 41 K HN 0.151 nan 8.250 nan 0.000 0.435 42 L N 2.943 123.950 121.223 -0.362 0.000 2.365 42 L HA 0.462 4.802 4.340 0.000 0.000 0.273 42 L C -0.664 176.009 176.870 -0.330 0.000 1.000 42 L CA -0.864 53.775 54.840 -0.334 0.000 0.819 42 L CB 2.275 44.183 42.059 -0.252 0.000 1.284 42 L HN 0.799 nan 8.230 nan 0.000 0.418 43 T N 1.426 115.805 114.554 -0.291 0.000 2.906 43 T HA 0.773 5.123 4.350 0.000 0.000 0.302 43 T C -0.776 173.777 174.700 -0.246 0.000 1.002 43 T CA -0.580 61.375 62.100 -0.242 0.000 0.988 43 T CB 0.987 69.728 68.868 -0.211 0.000 0.972 43 T HN 0.331 nan 8.240 nan 0.000 0.447 44 L N 1.731 122.807 121.223 -0.245 0.000 2.415 44 L HA 0.719 5.059 4.340 0.000 0.000 0.256 44 L C -0.603 176.031 176.870 -0.392 0.000 1.010 44 L CA -1.071 53.542 54.840 -0.379 0.000 0.826 44 L CB 2.849 44.602 42.059 -0.510 0.000 1.405 44 L HN 0.606 nan 8.230 nan 0.000 0.410 45 K N 1.304 121.396 120.400 -0.514 0.000 2.471 45 K HA 0.631 4.951 4.320 0.000 0.000 0.252 45 K C -1.874 174.436 176.600 -0.483 0.000 0.938 45 K CA -0.421 55.663 56.287 -0.339 0.000 0.796 45 K CB 1.356 33.748 32.500 -0.180 0.000 1.161 45 K HN 0.302 nan 8.250 nan 0.000 0.425 46 F N 4.089 123.991 119.950 -0.081 0.000 2.492 46 F HA 0.530 5.057 4.527 0.000 0.000 0.327 46 F C 0.092 175.902 175.800 0.017 0.000 1.079 46 F CA -0.941 57.047 58.000 -0.019 0.000 0.967 46 F CB 1.342 40.339 39.000 -0.004 0.000 1.169 46 F HN 0.178 nan 8.300 nan 0.000 0.472 47 I N 1.920 122.722 120.570 0.386 0.000 2.582 47 I HA 0.155 4.326 4.170 0.000 0.000 0.292 47 I C -0.755 175.655 176.117 0.489 0.000 1.066 47 I CA -0.791 60.731 61.300 0.370 0.000 1.053 47 I CB 1.617 39.737 38.000 0.200 0.000 1.241 47 I HN 0.593 nan 8.210 nan 0.000 0.421 48 C N 6.236 125.851 119.300 0.525 0.000 2.252 48 C HA 0.237 4.697 4.460 0.000 0.000 0.342 48 C C 1.892 177.023 174.990 0.235 0.000 1.110 48 C CA -0.071 59.162 59.018 0.358 0.000 1.581 48 C CB -1.205 26.683 27.740 0.246 0.000 2.087 48 C HN 0.981 nan 8.230 nan 0.000 0.500 49 T N 0.983 115.656 114.554 0.198 0.000 3.051 49 T HA -0.142 4.208 4.350 0.000 0.000 0.269 49 T C 1.297 176.061 174.700 0.107 0.000 1.127 49 T CA 1.816 63.997 62.100 0.134 0.000 1.107 49 T CB -0.490 68.444 68.868 0.110 0.000 0.898 49 T HN 0.844 nan 8.240 nan 0.000 0.517 50 T N -2.408 112.218 114.554 0.119 0.000 3.107 50 T HA 0.596 4.947 4.350 0.000 0.000 0.249 50 T C 1.390 176.140 174.700 0.084 0.000 1.096 50 T CA 0.187 62.344 62.100 0.096 0.000 1.012 50 T CB 0.044 68.979 68.868 0.111 0.000 0.977 50 T HN 0.860 nan 8.240 nan 0.000 0.527 51 G N 1.595 110.449 108.800 0.090 0.000 2.436 51 G HA2 -0.072 3.888 3.960 0.000 0.000 0.205 51 G HA3 -0.072 3.888 3.960 0.000 0.000 0.205 51 G C -1.164 173.775 174.900 0.064 0.000 1.188 51 G CA -0.846 44.296 45.100 0.071 0.000 1.267 51 G HN 0.461 nan 8.290 nan 0.000 0.536 52 K N 0.507 120.923 120.400 0.027 0.000 2.298 52 K HA 0.504 4.825 4.320 0.000 0.000 0.280 52 K C -0.432 176.117 176.600 -0.085 0.000 1.032 52 K CA -0.512 55.766 56.287 -0.015 0.000 0.958 52 K CB 1.678 34.156 32.500 -0.037 0.000 0.978 52 K HN 0.378 nan 8.250 nan 0.000 0.472 53 L N 6.676 127.791 121.223 -0.180 0.000 2.313 53 L HA 0.157 4.497 4.340 0.000 0.000 0.282 53 L C -1.595 175.057 176.870 -0.363 0.000 1.092 53 L CA -1.473 53.095 54.840 -0.454 0.000 0.831 53 L CB 0.868 42.437 42.059 -0.817 0.000 1.159 53 L HN 0.536 nan 8.230 nan 0.000 0.442 54 P HA -0.039 nan 4.420 nan 0.000 0.242 54 P C -0.238 176.744 177.300 -0.530 0.000 1.197 54 P CA 0.646 63.534 63.100 -0.354 0.000 0.765 54 P CB 0.018 31.526 31.700 -0.321 0.000 0.936 55 V N -4.705 114.820 119.914 -0.648 0.000 3.130 55 V HA 0.692 4.812 4.120 0.000 0.000 0.310 55 V C -3.102 172.678 176.094 -0.522 0.000 1.158 55 V CA -3.123 58.769 62.300 -0.680 0.000 1.029 55 V CB 1.929 33.403 31.823 -0.581 0.000 1.057 55 V HN -0.293 nan 8.190 nan 0.000 0.436 56 P HA 0.158 nan 4.420 nan 0.000 0.275 56 P C 0.006 177.255 177.300 -0.085 0.000 1.227 56 P CA 0.142 63.162 63.100 -0.134 0.000 0.781 56 P CB 0.788 32.433 31.700 -0.092 0.000 0.906 57 W N 3.507 124.841 121.300 0.058 0.000 2.321 57 W HA -0.133 4.529 4.660 0.002 0.000 0.306 57 W C -0.581 175.975 176.519 0.062 0.000 1.217 57 W CA 1.501 58.888 57.345 0.071 0.000 1.257 57 W CB -2.523 27.064 29.460 0.210 0.000 1.145 57 W HN 0.495 nan 8.180 nan 0.000 0.509 58 P HA -0.207 nan 4.420 nan 0.000 0.218 58 P C 1.569 179.049 177.300 0.301 0.000 1.146 58 P CA 2.788 66.070 63.100 0.305 0.000 0.813 58 P CB -0.514 31.317 31.700 0.219 0.000 0.778 59 T N -3.915 110.699 114.554 0.100 0.000 3.072 59 T HA -0.014 4.337 4.350 0.000 0.000 0.266 59 T C 1.402 176.389 174.700 0.478 0.000 1.127 59 T CA 0.807 63.059 62.100 0.253 0.000 1.107 59 T CB -0.913 68.011 68.868 0.093 0.000 0.910 59 T HN 0.087 nan 8.240 nan 0.000 0.513 60 L N 0.341 121.741 121.223 0.295 0.000 2.640 60 L HA 0.272 4.612 4.340 0.000 0.000 0.230 60 L C 2.373 179.331 176.870 0.147 0.000 1.123 60 L CA -0.188 54.777 54.840 0.209 0.000 0.900 60 L CB -0.043 42.048 42.059 0.053 0.000 1.146 60 L HN 0.088 nan 8.230 nan 0.000 0.484 61 V N 0.536 120.554 119.914 0.173 0.000 2.252 61 V HA -0.338 3.782 4.120 0.000 0.000 0.249 61 V C 2.796 178.916 176.094 0.044 0.000 1.056 61 V CA 2.813 65.116 62.300 0.005 0.000 1.022 61 V CB -1.071 30.629 31.823 -0.206 0.000 0.641 61 V HN 0.681 nan 8.190 nan 0.000 0.445 62 T N -2.745 111.932 114.554 0.204 0.000 2.788 62 T HA -0.228 4.122 4.350 0.000 0.000 0.268 62 T C 1.780 176.616 174.700 0.227 0.000 1.044 62 T CA 2.082 64.321 62.100 0.232 0.000 1.139 62 T CB -0.820 68.290 68.868 0.404 0.000 0.867 62 T HN 0.467 nan 8.240 nan 0.000 0.454 63 T N 2.099 116.794 114.554 0.235 0.000 2.777 63 T HA 0.196 4.546 4.350 0.000 0.000 0.266 63 T C 1.044 175.810 174.700 0.110 0.000 1.040 63 T CA 0.573 62.779 62.100 0.177 0.000 1.141 63 T CB -0.471 68.484 68.868 0.145 0.000 0.868 63 T HN 0.308 nan 8.240 nan 0.000 0.444 69 Q N 0.405 120.150 119.800 -0.093 0.000 2.561 69 Q HA -0.080 4.260 4.340 0.000 0.000 0.217 69 Q C 2.001 177.692 176.000 -0.515 0.000 0.980 69 Q CA 1.660 57.174 55.803 -0.482 0.000 0.927 69 Q CB -0.097 27.965 28.738 -1.128 0.000 0.980 69 Q HN 1.125 nan 8.270 nan 0.000 0.525 70 C N -1.641 117.505 119.300 -0.256 0.000 2.466 70 C HA 0.037 4.498 4.460 0.000 0.000 0.283 70 C C 1.440 176.019 174.990 -0.686 0.000 1.472 70 C CA -0.377 58.400 59.018 -0.402 0.000 1.765 70 C CB -1.324 26.166 27.740 -0.418 0.000 1.724 70 C HN 0.247 nan 8.230 nan 0.000 0.560 71 F N 1.856 121.718 119.950 -0.147 0.000 2.693 71 F HA 0.242 4.770 4.527 0.002 0.000 0.303 71 F C 1.380 177.158 175.800 -0.036 0.000 1.097 71 F CA -0.132 57.833 58.000 -0.058 0.000 1.330 71 F CB -0.354 38.656 39.000 0.015 0.000 1.067 71 F HN 0.019 nan 8.300 nan 0.000 0.565 72 S N 0.975 116.710 115.700 0.060 0.000 2.564 72 S HA 0.148 4.619 4.470 0.000 0.000 0.278 72 S C 0.483 175.158 174.600 0.125 0.000 1.333 72 S CA -0.602 57.635 58.200 0.062 0.000 1.048 72 S CB 0.688 63.904 63.200 0.028 0.000 0.900 72 S HN 0.252 nan 8.310 nan 0.000 0.505 73 R N 2.286 122.824 120.500 0.062 0.000 2.210 73 R HA 0.166 4.507 4.340 0.000 0.000 0.338 73 R C -1.545 174.754 176.300 -0.001 0.000 1.062 73 R CA -0.162 55.980 56.100 0.070 0.000 0.902 73 R CB 0.082 30.413 30.300 0.052 0.000 1.050 73 R HN 0.577 nan 8.270 nan 0.000 0.461 74 Y N 6.182 126.458 120.300 -0.039 0.000 2.367 74 Y HA 0.293 4.844 4.550 0.000 0.000 0.342 74 Y C -1.693 174.151 175.900 -0.093 0.000 0.979 74 Y CA -2.193 55.862 58.100 -0.076 0.000 1.161 74 Y CB 1.272 39.687 38.460 -0.075 0.000 1.155 74 Y HN 0.599 nan 8.280 nan 0.000 0.503 75 P HA -0.097 nan 4.420 nan 0.000 0.269 75 P C 0.903 178.181 177.300 -0.038 0.000 1.217 75 P CA 0.038 63.118 63.100 -0.032 0.000 0.783 75 P CB 0.845 32.528 31.700 -0.029 0.000 0.898 76 D N 0.846 121.272 120.400 0.043 0.000 2.133 76 D HA -0.234 4.407 4.640 0.000 0.000 0.195 76 D C 1.282 177.609 176.300 0.044 0.000 0.997 76 D CA 1.405 55.433 54.000 0.047 0.000 0.840 76 D CB -0.151 40.691 40.800 0.069 0.000 0.947 76 D HN 0.580 nan 8.370 nan 0.000 0.452 77 H N -0.698 118.390 119.070 0.030 0.000 2.563 77 H HA 0.045 4.602 4.556 0.000 0.000 0.272 77 H C 1.287 176.659 175.328 0.073 0.000 1.005 77 H CA 0.321 56.391 56.048 0.037 0.000 1.171 77 H CB -0.326 29.453 29.762 0.028 0.000 1.351 77 H HN 0.268 nan 8.280 nan 0.000 0.602 78 M N 0.109 119.520 119.600 -0.314 0.000 2.300 78 M HA 0.144 4.624 4.480 0.000 0.000 0.313 78 M C 1.507 177.817 176.300 0.016 0.000 0.988 78 M CA -0.181 55.052 55.300 -0.111 0.000 1.012 78 M CB 0.775 33.238 32.600 -0.229 0.000 1.586 78 M HN -0.015 nan 8.290 nan 0.000 0.562 79 K N 1.048 121.420 120.400 -0.047 0.000 2.089 79 K HA -0.214 4.106 4.320 0.000 0.000 0.210 79 K C 1.433 177.912 176.600 -0.201 0.000 1.048 79 K CA 1.531 57.760 56.287 -0.097 0.000 0.926 79 K CB -0.147 32.311 32.500 -0.071 0.000 0.714 79 K HN 0.507 nan 8.250 nan 0.000 0.448 80 Q N -0.379 119.264 119.800 -0.262 0.000 2.541 80 Q HA -0.104 4.237 4.340 0.000 0.000 0.215 80 Q C 0.754 176.410 176.000 -0.572 0.000 0.977 80 Q CA 0.658 56.219 55.803 -0.402 0.000 0.934 80 Q CB 0.129 28.601 28.738 -0.442 0.000 0.988 80 Q HN 0.437 nan 8.270 nan 0.000 0.521 81 H N -1.138 117.830 119.070 -0.169 0.000 2.672 81 H HA 0.098 4.654 4.556 0.000 0.000 0.277 81 H C -0.277 174.861 175.328 -0.316 0.000 1.074 81 H CA -0.039 55.897 56.048 -0.186 0.000 1.173 81 H CB 0.568 30.172 29.762 -0.264 0.000 1.558 81 H HN 0.081 nan 8.280 nan 0.000 0.539 82 D N 1.128 121.221 120.400 -0.511 0.000 2.517 82 D HA -0.055 4.585 4.640 0.000 0.000 0.220 82 D C 1.098 177.167 176.300 -0.385 0.000 1.158 82 D CA -0.482 53.001 54.000 -0.861 0.000 0.992 82 D CB -0.491 39.708 40.800 -1.002 0.000 1.058 82 D HN 0.118 nan 8.370 nan 0.000 0.516 83 F N 3.100 122.796 119.950 -0.423 0.000 2.134 83 F HA -0.176 4.351 4.527 0.000 0.000 0.299 83 F C 1.210 176.777 175.800 -0.388 0.000 1.097 83 F CA 1.352 59.101 58.000 -0.418 0.000 1.264 83 F CB -0.247 38.433 39.000 -0.533 0.000 1.001 83 F HN 0.168 nan 8.300 nan 0.000 0.479 84 F N 1.308 121.103 119.950 -0.259 0.000 2.043 84 F HA -0.228 4.300 4.527 0.001 0.000 0.297 84 F C 2.443 178.109 175.800 -0.223 0.000 1.121 84 F CA 2.097 59.931 58.000 -0.277 0.000 1.199 84 F CB -1.180 37.778 39.000 -0.070 0.000 0.968 84 F HN -0.119 nan 8.300 nan 0.000 0.478 85 K N 0.138 120.462 120.400 -0.126 0.000 2.155 85 K HA -0.106 4.214 4.320 0.000 0.000 0.203 85 K C 2.291 178.846 176.600 -0.075 0.000 1.052 85 K CA 1.402 57.593 56.287 -0.159 0.000 0.948 85 K CB -0.430 31.890 32.500 -0.300 0.000 0.728 85 K HN 0.347 nan 8.250 nan 0.000 0.448 86 S N 0.990 116.567 115.700 -0.204 0.000 2.419 86 S HA -0.097 4.373 4.470 0.000 0.000 0.233 86 S C 2.121 176.613 174.600 -0.180 0.000 1.016 86 S CA 0.985 59.075 58.200 -0.184 0.000 0.974 86 S CB -0.132 62.936 63.200 -0.220 0.000 0.786 86 S HN 0.270 nan 8.310 nan 0.000 0.492 87 A N 1.124 123.773 122.820 -0.284 0.000 2.167 87 A HA 0.375 4.695 4.320 0.000 0.000 0.214 87 A C 1.090 178.678 177.584 0.007 0.000 1.151 87 A CA 0.246 52.170 52.037 -0.189 0.000 0.735 87 A CB -0.372 18.436 19.000 -0.320 0.000 0.802 87 A HN 0.498 nan 8.150 nan 0.000 0.467 88 M N 0.029 119.679 119.600 0.083 0.000 2.247 88 M HA 0.201 4.681 4.480 0.000 0.000 0.326 88 M C -1.414 174.939 176.300 0.089 0.000 1.134 88 M CA -2.192 53.219 55.300 0.184 0.000 1.136 88 M CB -0.155 32.699 32.600 0.422 0.000 1.454 88 M HN 0.014 nan 8.290 nan 0.000 0.467 89 P HA 0.026 nan 4.420 nan 0.000 0.240 89 P C 0.552 177.945 177.300 0.154 0.000 1.190 89 P CA 0.836 64.033 63.100 0.162 0.000 0.781 89 P CB 0.194 31.874 31.700 -0.034 0.000 0.931 90 E N 0.385 120.633 120.200 0.080 0.000 2.160 90 E HA 0.029 4.379 4.350 0.000 0.000 0.195 90 E C 1.201 177.834 176.600 0.055 0.000 0.991 90 E CA 0.840 57.277 56.400 0.061 0.000 0.810 90 E CB -0.424 29.303 29.700 0.046 0.000 0.742 90 E HN 0.334 nan 8.360 nan 0.000 0.466 91 G N 0.080 108.914 108.800 0.057 0.000 2.660 91 G HA2 -0.220 3.740 3.960 0.000 0.000 0.215 91 G HA3 -0.220 3.740 3.960 0.000 0.000 0.215 91 G C -0.922 174.018 174.900 0.065 0.000 1.345 91 G CA -0.302 44.780 45.100 -0.030 0.000 0.877 91 G HN 0.260 nan 8.290 nan 0.000 0.549 92 Y N -3.476 116.888 120.300 0.106 0.000 2.588 92 Y HA 0.745 5.295 4.550 0.000 0.000 0.343 92 Y C -0.193 175.807 175.900 0.166 0.000 1.065 92 Y CA -1.584 56.613 58.100 0.162 0.000 1.038 92 Y CB 1.068 39.687 38.460 0.264 0.000 1.297 92 Y HN 0.743 nan 8.280 nan 0.000 0.467 93 V N 2.772 122.920 119.914 0.389 0.000 2.439 93 V HA 0.348 4.468 4.120 0.000 0.000 0.282 93 V C -0.473 175.837 176.094 0.361 0.000 1.039 93 V CA -0.439 62.027 62.300 0.277 0.000 0.913 93 V CB 1.226 33.158 31.823 0.182 0.000 0.983 93 V HN 0.838 nan 8.190 nan 0.000 0.460 94 Q N 3.981 123.978 119.800 0.330 0.000 2.341 94 Q HA 0.491 4.831 4.340 0.000 0.000 0.268 94 Q C -0.903 175.222 176.000 0.207 0.000 1.013 94 Q CA -0.479 55.515 55.803 0.318 0.000 0.798 94 Q CB 1.504 30.487 28.738 0.409 0.000 1.253 94 Q HN 0.806 nan 8.270 nan 0.000 0.457 95 E N 3.216 123.517 120.200 0.168 0.000 2.212 95 E HA 0.589 4.939 4.350 0.000 0.000 0.268 95 E C -0.991 175.682 176.600 0.121 0.000 0.902 95 E CA -0.839 55.636 56.400 0.125 0.000 0.779 95 E CB 2.155 31.913 29.700 0.096 0.000 1.172 95 E HN 0.420 nan 8.360 nan 0.000 0.409 96 R N 0.759 121.316 120.500 0.095 0.000 2.774 96 R HA 0.516 4.856 4.340 0.000 0.000 0.272 96 R C -1.239 175.057 176.300 -0.007 0.000 1.000 96 R CA -0.825 55.317 56.100 0.070 0.000 0.906 96 R CB 2.536 32.896 30.300 0.100 0.000 1.227 96 R HN 0.413 nan 8.270 nan 0.000 0.468 97 T N 2.495 116.997 114.554 -0.085 0.000 2.847 97 T HA 0.487 4.838 4.350 0.000 0.000 0.291 97 T C -0.221 174.177 174.700 -0.502 0.000 0.998 97 T CA -0.493 61.425 62.100 -0.304 0.000 0.967 97 T CB 0.830 69.473 68.868 -0.376 0.000 0.954 97 T HN 0.305 nan 8.240 nan 0.000 0.441 98 I N 3.771 124.015 120.570 -0.544 0.000 2.355 98 I HA 0.431 4.602 4.170 0.000 0.000 0.288 98 I C -0.902 174.785 176.117 -0.716 0.000 0.999 98 I CA -0.818 60.067 61.300 -0.691 0.000 1.163 98 I CB 0.992 38.581 38.000 -0.685 0.000 1.316 98 I HN 0.532 nan 8.210 nan 0.000 0.454 99 F N 6.024 125.766 119.950 -0.347 0.000 2.361 99 F HA 0.421 4.948 4.527 0.000 0.000 0.364 99 F C -0.175 175.424 175.800 -0.336 0.000 1.120 99 F CA -0.570 57.288 58.000 -0.237 0.000 1.102 99 F CB 0.493 39.429 39.000 -0.107 0.000 1.183 99 F HN 0.216 nan 8.300 nan 0.000 0.476 100 F N 2.869 122.820 119.950 0.002 0.000 2.421 100 F HA 0.246 4.774 4.527 0.000 0.000 0.358 100 F C 0.779 176.586 175.800 0.013 0.000 1.115 100 F CA -0.870 57.137 58.000 0.012 0.000 1.160 100 F CB 0.781 39.789 39.000 0.013 0.000 1.123 100 F HN 0.370 nan 8.300 nan 0.000 0.508 101 K N 4.066 124.559 120.400 0.154 0.000 2.491 101 K HA -0.101 4.219 4.320 0.000 0.000 0.279 101 K C 0.113 176.764 176.600 0.085 0.000 1.026 101 K CA 0.548 56.889 56.287 0.090 0.000 1.070 101 K CB 0.137 32.676 32.500 0.066 0.000 0.887 101 K HN 0.740 nan 8.250 nan 0.000 0.481 102 D N 1.713 122.138 120.400 0.042 0.000 3.012 102 D HA -0.204 4.436 4.640 0.000 0.000 0.222 102 D C -0.432 175.877 176.300 0.014 0.000 1.167 102 D CA 1.323 55.337 54.000 0.023 0.000 0.854 102 D CB -0.527 40.291 40.800 0.029 0.000 1.107 102 D HN 0.693 nan 8.370 nan 0.000 0.421 103 D N -2.016 118.384 120.400 -0.001 0.000 2.921 103 D HA 0.507 5.147 4.640 0.000 0.000 0.329 103 D C 0.681 176.801 176.300 -0.301 0.000 1.293 103 D CA 0.236 54.184 54.000 -0.086 0.000 0.964 103 D CB 0.732 41.537 40.800 0.008 0.000 1.435 103 D HN -0.010 nan 8.370 nan 0.000 0.548 104 G N -0.611 107.661 108.800 -0.880 0.000 2.525 104 G HA2 0.419 4.380 3.960 0.000 0.000 0.276 104 G HA3 0.419 4.380 3.960 0.000 0.000 0.276 104 G C -0.329 173.964 174.900 -1.011 0.000 1.388 104 G CA -0.293 43.979 45.100 -1.381 0.000 1.050 104 G HN 0.672 nan 8.290 nan 0.000 0.520 105 N N -2.537 115.787 118.700 -0.627 0.000 2.284 105 N HA 0.380 5.120 4.740 0.000 0.000 0.289 105 N C -1.915 173.799 175.510 0.340 0.000 1.179 105 N CA -0.852 52.153 53.050 -0.076 0.000 0.774 105 N CB 1.827 40.179 38.487 -0.225 0.000 1.548 105 N HN 0.272 nan 8.380 nan 0.000 0.473 106 Y N 0.608 121.049 120.300 0.235 0.000 2.320 106 Y HA 0.346 4.896 4.550 0.000 0.000 0.334 106 Y C 0.243 176.142 175.900 -0.002 0.000 1.055 106 Y CA -1.021 57.200 58.100 0.202 0.000 1.143 106 Y CB 1.298 39.901 38.460 0.238 0.000 1.193 106 Y HN 0.517 nan 8.280 nan 0.000 0.477 107 K N 2.658 123.160 120.400 0.170 0.000 2.307 107 K HA 0.543 4.864 4.320 0.000 0.000 0.263 107 K C -0.963 175.665 176.600 0.047 0.000 0.973 107 K CA -0.375 55.945 56.287 0.055 0.000 0.846 107 K CB 0.825 33.348 32.500 0.039 0.000 1.100 107 K HN 0.795 nan 8.250 nan 0.000 0.438 108 T N 1.299 115.880 114.554 0.045 0.000 2.893 108 T HA 0.486 4.836 4.350 0.000 0.000 0.293 108 T C -0.921 173.813 174.700 0.056 0.000 1.027 108 T CA -1.001 61.126 62.100 0.044 0.000 0.988 108 T CB 1.631 70.540 68.868 0.068 0.000 1.043 108 T HN 0.697 nan 8.240 nan 0.000 0.461 109 R N 1.378 121.908 120.500 0.049 0.000 2.574 109 R HA 0.750 5.090 4.340 0.000 0.000 0.288 109 R C -1.660 174.679 176.300 0.066 0.000 1.004 109 R CA -0.609 55.529 56.100 0.064 0.000 0.895 109 R CB 1.696 32.024 30.300 0.048 0.000 1.191 109 R HN 1.072 nan 8.270 nan 0.000 0.444 110 A N 3.344 126.220 122.820 0.094 0.000 2.587 110 A HA 0.519 4.839 4.320 0.000 0.000 0.293 110 A C -1.519 176.121 177.584 0.094 0.000 1.087 110 A CA -0.802 51.288 52.037 0.087 0.000 0.692 110 A CB 1.951 21.014 19.000 0.104 0.000 1.291 110 A HN 0.746 nan 8.150 nan 0.000 0.407 111 E N 0.575 120.806 120.200 0.051 0.000 2.176 111 E HA 0.511 4.861 4.350 0.000 0.000 0.267 111 E C -1.420 175.145 176.600 -0.057 0.000 0.893 111 E CA -0.731 55.679 56.400 0.016 0.000 0.761 111 E CB 2.329 32.037 29.700 0.014 0.000 1.133 111 E HN 0.320 nan 8.360 nan 0.000 0.409 112 V N 4.548 124.340 119.914 -0.203 0.000 2.334 112 V HA 0.372 4.492 4.120 0.000 0.000 0.281 112 V C -0.187 175.679 176.094 -0.380 0.000 1.016 112 V CA -0.459 61.638 62.300 -0.338 0.000 0.832 112 V CB 0.538 31.998 31.823 -0.604 0.000 0.999 112 V HN 0.670 nan 8.190 nan 0.000 0.439 113 K N 3.228 123.494 120.400 -0.223 0.000 2.578 113 K HA 0.621 4.941 4.320 0.000 0.000 0.287 113 K C -1.448 175.064 176.600 -0.147 0.000 1.010 113 K CA -0.971 55.233 56.287 -0.139 0.000 0.889 113 K CB 1.452 33.927 32.500 -0.042 0.000 1.514 113 K HN 0.153 nan 8.250 nan 0.000 0.424 114 F N 1.552 121.475 119.950 -0.045 0.000 2.412 114 F HA 0.226 4.753 4.527 0.000 0.000 0.348 114 F C 0.066 175.848 175.800 -0.031 0.000 1.102 114 F CA 0.323 58.296 58.000 -0.044 0.000 1.196 114 F CB 1.185 40.140 39.000 -0.075 0.000 1.144 114 F HN 0.383 nan 8.300 nan 0.000 0.541 115 E N 2.743 123.027 120.200 0.140 0.000 2.402 115 E HA 0.450 4.801 4.350 0.000 0.000 0.244 115 E C 0.443 177.101 176.600 0.098 0.000 0.945 115 E CA -0.320 56.130 56.400 0.084 0.000 0.774 115 E CB 1.314 31.035 29.700 0.036 0.000 1.296 115 E HN 0.855 nan 8.360 nan 0.000 0.414 116 G N 3.663 112.518 108.800 0.091 0.000 2.527 116 G HA2 -0.312 3.648 3.960 0.000 0.000 0.268 116 G HA3 -0.312 3.648 3.960 0.000 0.000 0.268 116 G C 0.239 175.207 174.900 0.113 0.000 1.175 116 G CA 0.111 45.251 45.100 0.068 0.000 0.962 116 G HN 0.596 nan 8.290 nan 0.000 0.560 117 D N 1.256 121.715 120.400 0.098 0.000 2.339 117 D HA 0.185 4.826 4.640 0.000 0.000 0.217 117 D C 0.843 177.283 176.300 0.234 0.000 1.050 117 D CA 1.161 55.237 54.000 0.128 0.000 0.856 117 D CB 0.140 40.971 40.800 0.053 0.000 0.922 117 D HN 0.344 nan 8.370 nan 0.000 0.518 118 T N 1.761 116.424 114.554 0.181 0.000 2.795 118 T HA 0.214 4.564 4.350 0.000 0.000 0.282 118 T C 0.039 174.688 174.700 -0.085 0.000 0.980 118 T CA -0.648 61.498 62.100 0.077 0.000 1.012 118 T CB 2.224 71.107 68.868 0.025 0.000 0.936 118 T HN -0.080 nan 8.240 nan 0.000 0.457 119 L N 5.126 126.192 121.223 -0.262 0.000 2.313 119 L HA 0.492 4.832 4.340 0.000 0.000 0.282 119 L C -0.922 175.842 176.870 -0.178 0.000 1.092 119 L CA -0.107 54.419 54.840 -0.523 0.000 0.831 119 L CB 0.360 42.208 42.059 -0.352 0.000 1.159 119 L HN 0.410 nan 8.230 nan 0.000 0.442 120 V N 5.315 125.129 119.914 -0.168 0.000 2.495 120 V HA 0.382 4.503 4.120 0.000 0.000 0.298 120 V C -0.146 175.921 176.094 -0.044 0.000 1.031 120 V CA -0.888 61.373 62.300 -0.064 0.000 0.871 120 V CB 1.993 33.792 31.823 -0.040 0.000 0.988 120 V HN 0.791 nan 8.190 nan 0.000 0.432 121 N N 4.199 122.907 118.700 0.013 0.000 2.564 121 N HA 0.383 5.123 4.740 0.000 0.000 0.248 121 N C -0.593 174.948 175.510 0.051 0.000 0.986 121 N CA -0.544 52.529 53.050 0.037 0.000 0.921 121 N CB 0.813 39.354 38.487 0.091 0.000 1.136 121 N HN 0.604 nan 8.380 nan 0.000 0.509 122 R N 3.380 123.899 120.500 0.031 0.000 2.255 122 R HA 0.550 4.890 4.340 0.000 0.000 0.326 122 R C -0.509 175.811 176.300 0.033 0.000 0.986 122 R CA -0.644 55.474 56.100 0.031 0.000 0.847 122 R CB 0.948 31.258 30.300 0.017 0.000 1.111 122 R HN 0.439 nan 8.270 nan 0.000 0.452 123 I N 0.558 121.145 120.570 0.028 0.000 2.785 123 I HA 0.313 4.483 4.170 0.000 0.000 0.302 123 I C -0.329 175.775 176.117 -0.021 0.000 1.069 123 I CA -0.723 60.587 61.300 0.018 0.000 1.045 123 I CB 2.326 40.344 38.000 0.030 0.000 1.236 123 I HN 0.523 nan 8.210 nan 0.000 0.429 124 E N 5.188 125.373 120.200 -0.026 0.000 2.185 124 E HA 0.595 4.946 4.350 0.000 0.000 0.261 124 E C -1.839 174.721 176.600 -0.068 0.000 0.879 124 E CA -0.657 55.707 56.400 -0.060 0.000 0.756 124 E CB 1.893 31.572 29.700 -0.036 0.000 1.152 124 E HN 0.629 nan 8.360 nan 0.000 0.416 125 L N 4.310 125.455 121.223 -0.131 0.000 2.362 125 L HA 0.599 4.940 4.340 0.000 0.000 0.275 125 L C -1.376 175.411 176.870 -0.139 0.000 0.998 125 L CA -0.727 54.029 54.840 -0.141 0.000 0.820 125 L CB 1.215 43.142 42.059 -0.220 0.000 1.270 125 L HN 0.333 nan 8.230 nan 0.000 0.415 126 K N 3.428 123.797 120.400 -0.053 0.000 2.502 126 K HA 0.657 4.978 4.320 0.000 0.000 0.254 126 K C -0.659 176.017 176.600 0.126 0.000 0.947 126 K CA -0.322 55.971 56.287 0.009 0.000 0.834 126 K CB 1.906 34.419 32.500 0.023 0.000 1.112 126 K HN 0.643 nan 8.250 nan 0.000 0.427 127 G N 4.814 113.727 108.800 0.189 0.000 2.343 127 G HA2 0.643 4.603 3.960 0.000 0.000 0.319 127 G HA3 0.643 4.603 3.960 0.000 0.000 0.319 127 G C -0.599 174.562 174.900 0.434 0.000 1.126 127 G CA -0.751 44.639 45.100 0.482 0.000 0.889 127 G HN 0.717 nan 8.290 nan 0.000 0.457 128 I N -1.127 119.714 120.570 0.451 0.000 2.865 128 I HA 0.547 4.717 4.170 0.000 0.000 0.302 128 I C -0.557 175.620 176.117 0.100 0.000 1.140 128 I CA -1.046 60.399 61.300 0.242 0.000 1.021 128 I CB 2.607 40.680 38.000 0.121 0.000 1.233 128 I HN 0.464 nan 8.210 nan 0.000 0.427 129 D N 2.066 122.520 120.400 0.090 0.000 2.837 129 D HA -0.211 4.429 4.640 0.000 0.000 0.230 129 D C -0.586 175.664 176.300 -0.083 0.000 1.152 129 D CA 1.157 55.157 54.000 -0.001 0.000 0.736 129 D CB -1.129 39.638 40.800 -0.054 0.000 1.084 129 D HN 0.409 nan 8.370 nan 0.000 0.429 130 F N 0.611 120.577 119.950 0.026 0.000 2.382 130 F HA 0.195 4.723 4.527 0.001 0.000 0.331 130 F C 1.597 177.385 175.800 -0.020 0.000 1.121 130 F CA -0.249 57.740 58.000 -0.017 0.000 1.183 130 F CB 0.698 39.663 39.000 -0.059 0.000 1.207 130 F HN -0.415 nan 8.300 nan 0.000 0.555 131 K N 2.437 122.921 120.400 0.139 0.000 2.349 131 K HA -0.011 4.309 4.320 0.000 0.000 0.288 131 K C 1.081 177.718 176.600 0.062 0.000 1.058 131 K CA 0.104 56.434 56.287 0.073 0.000 0.953 131 K CB 0.822 33.346 32.500 0.040 0.000 0.997 131 K HN 0.760 nan 8.250 nan 0.000 0.477 132 E N 2.326 122.556 120.200 0.050 0.000 2.187 132 E HA -0.239 4.112 4.350 0.000 0.000 0.199 132 E C 0.257 176.854 176.600 -0.005 0.000 1.004 132 E CA 1.703 58.118 56.400 0.025 0.000 0.813 132 E CB 0.342 30.066 29.700 0.040 0.000 0.736 132 E HN 0.590 nan 8.360 nan 0.000 0.468 133 D N -0.972 119.430 120.400 0.004 0.000 2.559 133 D HA 0.116 4.756 4.640 0.000 0.000 0.234 133 D C 0.531 176.827 176.300 -0.006 0.000 1.226 133 D CA -0.127 53.870 54.000 -0.004 0.000 0.830 133 D CB 0.103 40.907 40.800 0.006 0.000 1.028 133 D HN 0.117 nan 8.370 nan 0.000 0.492 134 G N 0.420 109.215 108.800 -0.009 0.000 2.563 134 G HA2 0.033 3.993 3.960 0.000 0.000 0.283 134 G HA3 0.033 3.993 3.960 0.000 0.000 0.283 134 G C 0.922 175.799 174.900 -0.039 0.000 1.309 134 G CA -0.531 44.566 45.100 -0.005 0.000 1.022 134 G HN -0.022 nan 8.290 nan 0.000 0.501 135 N N -0.608 118.072 118.700 -0.033 0.000 2.364 135 N HA -0.102 4.638 4.740 0.000 0.000 0.183 135 N C 1.935 177.354 175.510 -0.150 0.000 1.022 135 N CA 0.546 53.563 53.050 -0.055 0.000 0.883 135 N CB 0.012 38.492 38.487 -0.011 0.000 0.965 135 N HN 0.311 nan 8.380 nan 0.000 0.438 136 I N 0.787 121.226 120.570 -0.218 0.000 2.315 136 I HA -0.052 4.118 4.170 0.000 0.000 0.233 136 I C 2.179 177.999 176.117 -0.496 0.000 1.067 136 I CA 0.589 61.640 61.300 -0.415 0.000 1.376 136 I CB -1.296 36.354 38.000 -0.584 0.000 1.143 136 I HN 0.008 nan 8.210 nan 0.000 0.421 137 L N 0.807 121.789 121.223 -0.402 0.000 2.450 137 L HA -0.072 4.268 4.340 0.000 0.000 0.224 137 L C 2.156 178.837 176.870 -0.316 0.000 1.149 137 L CA 0.958 55.549 54.840 -0.415 0.000 0.816 137 L CB -0.799 41.099 42.059 -0.269 0.000 0.932 137 L HN 0.363 nan 8.230 nan 0.000 0.449 138 G N -2.979 105.691 108.800 -0.217 0.000 2.939 138 G HA2 -0.048 3.912 3.960 0.000 0.000 0.210 138 G HA3 -0.048 3.912 3.960 0.000 0.000 0.210 138 G C 0.342 175.247 174.900 0.007 0.000 1.160 138 G CA -0.261 44.794 45.100 -0.075 0.000 0.770 138 G HN 0.528 nan 8.290 nan 0.000 0.543 139 H N -0.256 118.744 119.070 -0.116 0.000 2.750 139 H HA -0.107 4.450 4.556 0.001 0.000 0.327 139 H C 0.502 175.799 175.328 -0.051 0.000 1.199 139 H CA 1.244 57.234 56.048 -0.096 0.000 1.149 139 H CB -1.248 28.459 29.762 -0.091 0.000 1.543 139 H HN 0.483 nan 8.280 nan 0.000 0.427 140 K N 0.654 121.064 120.400 0.017 0.000 2.414 140 K HA 0.304 4.624 4.320 0.000 0.000 0.204 140 K C 0.727 177.349 176.600 0.037 0.000 1.026 140 K CA -0.050 56.255 56.287 0.030 0.000 1.108 140 K CB 1.198 33.706 32.500 0.014 0.000 0.855 140 K HN 0.140 nan 8.250 nan 0.000 0.517 141 L N 1.759 123.003 121.223 0.035 0.000 2.343 141 L HA 0.260 4.600 4.340 0.000 0.000 0.275 141 L C 0.369 177.301 176.870 0.103 0.000 1.056 141 L CA -0.723 54.149 54.840 0.053 0.000 0.804 141 L CB 1.086 43.144 42.059 -0.001 0.000 1.203 141 L HN 0.095 nan 8.230 nan 0.000 0.440 142 E N 0.702 120.971 120.200 0.114 0.000 2.383 142 E HA -0.021 4.329 4.350 0.000 0.000 0.264 142 E C -1.052 175.671 176.600 0.204 0.000 1.050 142 E CA -0.234 56.252 56.400 0.144 0.000 0.896 142 E CB 0.724 30.493 29.700 0.116 0.000 0.982 142 E HN 0.337 nan 8.360 nan 0.000 0.424 143 Y N 4.632 124.987 120.300 0.092 0.000 2.570 143 Y HA 0.067 4.616 4.550 -0.000 0.000 0.336 143 Y C -0.763 175.211 175.900 0.123 0.000 1.284 143 Y CA -0.216 57.951 58.100 0.111 0.000 1.761 143 Y CB -0.886 37.621 38.460 0.078 0.000 1.724 143 Y HN 0.511 nan 8.280 nan 0.000 0.455 144 N N 0.972 119.672 118.700 0.001 0.000 3.364 144 N HA 0.401 5.141 4.740 0.000 0.000 0.294 144 N C -2.321 173.295 175.510 0.176 0.000 1.562 144 N CA -1.056 52.010 53.050 0.026 0.000 0.862 144 N CB 1.321 39.855 38.487 0.077 0.000 1.691 144 N HN 0.124 nan 8.380 nan 0.000 0.572 145 Y N -0.817 119.505 120.300 0.037 0.000 2.424 145 Y HA 0.426 4.976 4.550 -0.000 0.000 0.323 145 Y C -1.314 174.649 175.900 0.105 0.000 1.174 145 Y CA -0.749 57.418 58.100 0.112 0.000 1.060 145 Y CB 1.584 40.098 38.460 0.091 0.000 1.314 145 Y HN 0.570 nan 8.280 nan 0.000 0.439 146 N N 1.319 120.067 118.700 0.080 0.000 2.448 146 N HA 0.379 5.120 4.740 0.000 0.000 0.274 146 N C -0.901 174.587 175.510 -0.038 0.000 1.239 146 N CA -0.440 52.589 53.050 -0.035 0.000 0.982 146 N CB 1.320 39.668 38.487 -0.233 0.000 1.199 146 N HN 0.458 nan 8.380 nan 0.000 0.576 147 S N -0.281 115.297 115.700 -0.203 0.000 2.562 147 S HA 0.367 4.837 4.470 0.000 0.000 0.275 147 S C -0.744 173.607 174.600 -0.415 0.000 1.281 147 S CA -0.382 57.744 58.200 -0.122 0.000 1.045 147 S CB 0.237 63.399 63.200 -0.064 0.000 0.962 147 S HN 0.432 nan 8.310 nan 0.000 0.503 148 H N 0.622 119.688 119.070 -0.007 0.000 2.961 148 H HA 0.460 5.016 4.556 0.000 0.000 0.371 148 H C -0.781 174.467 175.328 -0.133 0.000 1.190 148 H CA -0.893 55.120 56.048 -0.059 0.000 1.138 148 H CB 0.977 30.705 29.762 -0.057 0.000 1.816 148 H HN 0.389 nan 8.280 nan 0.000 0.551 149 N N 1.077 119.734 118.700 -0.072 0.000 2.419 149 N HA 0.251 4.991 4.740 0.000 0.000 0.277 149 N C -0.914 174.288 175.510 -0.512 0.000 1.006 149 N CA -0.469 52.400 53.050 -0.301 0.000 0.923 149 N CB 2.157 40.310 38.487 -0.557 0.000 1.140 149 N HN 0.204 nan 8.380 nan 0.000 0.488 150 V N 3.811 123.436 119.914 -0.482 0.000 2.348 150 V HA 0.205 4.326 4.120 0.000 0.000 0.270 150 V C -0.537 175.339 176.094 -0.363 0.000 1.037 150 V CA -0.594 61.417 62.300 -0.482 0.000 0.872 150 V CB -0.620 30.899 31.823 -0.507 0.000 1.002 150 V HN 0.438 nan 8.190 nan 0.000 0.464 151 Y N 5.280 125.623 120.300 0.072 0.000 2.365 151 Y HA 0.529 5.080 4.550 0.001 0.000 0.340 151 Y C 0.390 176.296 175.900 0.009 0.000 1.016 151 Y CA -0.412 57.716 58.100 0.047 0.000 1.196 151 Y CB 0.693 39.174 38.460 0.035 0.000 1.167 151 Y HN 0.454 nan 8.280 nan 0.000 0.509 152 I N 4.952 125.521 120.570 -0.001 0.000 2.441 152 I HA 0.501 4.672 4.170 0.000 0.000 0.295 152 I C -0.417 175.663 176.117 -0.063 0.000 0.994 152 I CA -0.641 60.603 61.300 -0.093 0.000 1.144 152 I CB 1.527 39.343 38.000 -0.306 0.000 1.314 152 I HN 0.491 nan 8.210 nan 0.000 0.445 153 M N 4.166 123.750 119.600 -0.027 0.000 2.501 153 M HA 0.560 5.041 4.480 0.000 0.000 0.293 153 M C -0.534 175.742 176.300 -0.040 0.000 1.192 153 M CA -0.630 54.669 55.300 -0.002 0.000 0.886 153 M CB 2.396 35.005 32.600 0.016 0.000 1.710 153 M HN 0.628 nan 8.290 nan 0.000 0.457 154 A N 0.986 123.797 122.820 -0.015 0.000 2.407 154 A HA 0.353 4.673 4.320 0.000 0.000 0.248 154 A C -0.553 176.997 177.584 -0.057 0.000 1.082 154 A CA 0.044 52.052 52.037 -0.049 0.000 0.785 154 A CB 0.172 19.175 19.000 0.005 0.000 1.020 154 A HN 0.785 nan 8.150 nan 0.000 0.489 155 D N 1.217 121.563 120.400 -0.090 0.000 2.378 155 D HA 0.258 4.898 4.640 0.000 0.000 0.265 155 D C 0.680 176.954 176.300 -0.044 0.000 1.229 155 D CA -0.339 53.623 54.000 -0.063 0.000 0.914 155 D CB 0.535 41.284 40.800 -0.085 0.000 1.140 155 D HN 0.527 nan 8.370 nan 0.000 0.516 156 K N 0.907 121.296 120.400 -0.018 0.000 2.063 156 K HA -0.181 4.139 4.320 0.000 0.000 0.208 156 K C 1.777 178.379 176.600 0.002 0.000 1.048 156 K CA 0.895 57.181 56.287 -0.002 0.000 0.928 156 K CB 0.159 32.662 32.500 0.006 0.000 0.713 156 K HN 0.274 nan 8.250 nan 0.000 0.442 157 Q N 1.563 121.364 119.800 0.001 0.000 2.181 157 Q HA -0.176 4.164 4.340 0.000 0.000 0.205 157 Q C 0.894 176.899 176.000 0.009 0.000 0.980 157 Q CA 1.732 57.538 55.803 0.006 0.000 0.862 157 Q CB 0.190 28.931 28.738 0.005 0.000 0.905 157 Q HN 0.337 nan 8.270 nan 0.000 0.429 158 K N -0.494 119.907 120.400 0.002 0.000 2.374 158 K HA 0.078 4.399 4.320 0.000 0.000 0.202 158 K C 0.230 176.842 176.600 0.019 0.000 1.040 158 K CA 0.229 56.522 56.287 0.010 0.000 1.085 158 K CB 0.429 32.928 32.500 -0.001 0.000 0.873 158 K HN 0.065 nan 8.250 nan 0.000 0.539 159 N N 0.768 119.476 118.700 0.014 0.000 2.735 159 N HA -0.175 4.565 4.740 0.000 0.000 0.248 159 N C -0.448 175.091 175.510 0.049 0.000 1.083 159 N CA 1.049 54.123 53.050 0.041 0.000 0.703 159 N CB -0.989 37.539 38.487 0.069 0.000 1.005 159 N HN 0.476 nan 8.380 nan 0.000 0.550 160 G N -1.082 107.662 108.800 -0.094 0.000 3.137 160 G HA2 0.746 4.707 3.960 0.000 0.000 0.196 160 G HA3 0.746 4.707 3.960 0.000 0.000 0.196 160 G C -0.509 174.055 174.900 -0.559 0.000 1.135 160 G CA -0.237 44.624 45.100 -0.398 0.000 0.803 160 G HN 0.605 nan 8.290 nan 0.000 0.619 161 I N -2.866 117.288 120.570 -0.694 0.000 3.074 161 I HA 0.777 4.948 4.170 0.000 0.000 0.310 161 I C -1.389 174.579 176.117 -0.248 0.000 1.153 161 I CA -1.192 59.827 61.300 -0.469 0.000 0.993 161 I CB 2.636 40.266 38.000 -0.617 0.000 1.237 161 I HN 0.211 nan 8.210 nan 0.000 0.443 162 K N 2.315 122.639 120.400 -0.126 0.000 2.345 162 K HA 0.758 5.079 4.320 0.000 0.000 0.255 162 K C -1.502 175.111 176.600 0.023 0.000 0.934 162 K CA -0.738 55.534 56.287 -0.025 0.000 0.801 162 K CB 2.776 35.280 32.500 0.008 0.000 1.137 162 K HN 0.476 nan 8.250 nan 0.000 0.424 163 V N 2.869 122.834 119.914 0.086 0.000 2.823 163 V HA 0.489 4.610 4.120 0.000 0.000 0.312 163 V C -0.674 175.518 176.094 0.164 0.000 1.072 163 V CA -0.997 61.402 62.300 0.165 0.000 0.937 163 V CB 2.083 34.058 31.823 0.253 0.000 1.013 163 V HN 0.796 nan 8.190 nan 0.000 0.430 164 N N 3.159 121.994 118.700 0.224 0.000 2.308 164 N HA 0.765 5.505 4.740 0.000 0.000 0.283 164 N C -1.326 174.368 175.510 0.306 0.000 1.105 164 N CA -0.253 52.824 53.050 0.045 0.000 0.840 164 N CB 3.062 41.517 38.487 -0.052 0.000 1.633 164 N HN 0.695 nan 8.380 nan 0.000 0.476 165 F N -1.585 118.323 119.950 -0.070 0.000 2.799 165 F HA 0.483 5.010 4.527 0.000 0.000 0.316 165 F C -1.673 174.085 175.800 -0.070 0.000 1.155 165 F CA -1.080 56.911 58.000 -0.014 0.000 0.916 165 F CB 1.226 40.197 39.000 -0.048 0.000 1.294 165 F HN 0.034 nan 8.300 nan 0.000 0.447 166 K N 2.609 123.087 120.400 0.130 0.000 2.450 166 K HA 0.545 4.866 4.320 0.000 0.000 0.257 166 K C -1.249 175.385 176.600 0.057 0.000 0.953 166 K CA -0.787 55.518 56.287 0.030 0.000 0.844 166 K CB 1.980 34.501 32.500 0.034 0.000 1.103 166 K HN 0.449 nan 8.250 nan 0.000 0.429 167 I N 3.402 123.905 120.570 -0.111 0.000 2.428 167 I HA 0.193 4.364 4.170 0.000 0.000 0.289 167 I C 0.411 176.370 176.117 -0.263 0.000 1.019 167 I CA -0.412 60.644 61.300 -0.408 0.000 1.351 167 I CB 0.882 38.538 38.000 -0.573 0.000 1.412 167 I HN 0.428 nan 8.210 nan 0.000 0.513 168 R N 5.774 126.249 120.500 -0.042 0.000 2.239 168 R HA 0.346 4.686 4.340 0.000 0.000 0.332 168 R C -0.728 175.491 176.300 -0.136 0.000 0.988 168 R CA -0.663 55.410 56.100 -0.045 0.000 0.859 168 R CB 0.794 31.116 30.300 0.038 0.000 1.148 168 R HN 0.448 nan 8.270 nan 0.000 0.482 169 H N 2.401 121.485 119.070 0.023 0.000 2.705 169 H HA 0.165 4.721 4.556 0.000 0.000 0.291 169 H C -0.087 175.259 175.328 0.030 0.000 1.085 169 H CA -0.666 55.386 56.048 0.007 0.000 1.357 169 H CB 0.689 30.495 29.762 0.074 0.000 1.419 169 H HN 0.338 nan 8.280 nan 0.000 0.462 170 N N 3.511 122.290 118.700 0.132 0.000 2.483 170 N HA 0.064 4.805 4.740 0.000 0.000 0.264 170 N C 0.440 176.010 175.510 0.100 0.000 1.197 170 N CA 0.099 53.204 53.050 0.092 0.000 0.927 170 N CB 1.048 39.575 38.487 0.067 0.000 1.065 170 N HN 0.488 nan 8.380 nan 0.000 0.461 171 I N 1.378 121.997 120.570 0.081 0.000 2.440 171 I HA 0.071 4.241 4.170 0.000 0.000 0.294 171 I C 1.577 177.729 176.117 0.058 0.000 0.995 171 I CA -0.448 60.894 61.300 0.070 0.000 1.306 171 I CB 1.085 39.121 38.000 0.061 0.000 1.407 171 I HN 0.442 nan 8.210 nan 0.000 0.501 172 E N 2.533 122.766 120.200 0.056 0.000 2.331 172 E HA -0.251 4.100 4.350 0.000 0.000 0.199 172 E C 0.806 177.430 176.600 0.040 0.000 1.008 172 E CA 1.356 57.786 56.400 0.051 0.000 0.843 172 E CB -0.089 29.641 29.700 0.049 0.000 0.761 172 E HN 0.725 nan 8.360 nan 0.000 0.507 173 D N -1.152 119.270 120.400 0.037 0.000 2.348 173 D HA 0.021 4.661 4.640 0.000 0.000 0.211 173 D C 1.288 177.606 176.300 0.029 0.000 0.998 173 D CA 0.786 54.804 54.000 0.030 0.000 0.873 173 D CB 0.399 41.215 40.800 0.027 0.000 0.925 173 D HN 0.153 nan 8.370 nan 0.000 0.524 174 G N -0.973 107.847 108.800 0.034 0.000 2.192 174 G HA2 -0.207 3.753 3.960 0.000 0.000 0.193 174 G HA3 -0.207 3.753 3.960 0.000 0.000 0.193 174 G C 0.303 175.221 174.900 0.031 0.000 0.999 174 G CA 0.187 45.306 45.100 0.031 0.000 0.659 174 G HN 0.581 nan 8.290 nan 0.000 0.503 175 S N -1.311 114.411 115.700 0.036 0.000 2.719 175 S HA 0.812 5.283 4.470 0.000 0.000 0.285 175 S C 0.115 174.744 174.600 0.048 0.000 1.137 175 S CA 0.147 58.369 58.200 0.037 0.000 1.012 175 S CB 1.693 64.915 63.200 0.037 0.000 1.134 175 S HN 0.916 nan 8.310 nan 0.000 0.544 176 V N 2.409 122.354 119.914 0.051 0.000 2.588 176 V HA 0.478 4.598 4.120 0.000 0.000 0.304 176 V C -0.881 175.264 176.094 0.084 0.000 1.042 176 V CA -0.683 61.655 62.300 0.064 0.000 0.877 176 V CB 1.519 33.368 31.823 0.044 0.000 0.996 176 V HN 0.842 nan 8.190 nan 0.000 0.425 177 Q N 4.088 123.966 119.800 0.130 0.000 2.372 177 Q HA 0.584 4.924 4.340 0.000 0.000 0.259 177 Q C -1.389 174.722 176.000 0.186 0.000 0.993 177 Q CA -0.258 55.651 55.803 0.177 0.000 0.854 177 Q CB 1.236 30.113 28.738 0.232 0.000 1.231 177 Q HN 0.594 nan 8.270 nan 0.000 0.462 178 L N 2.802 124.100 121.223 0.126 0.000 2.371 178 L HA 0.706 5.046 4.340 0.000 0.000 0.272 178 L C -0.150 176.749 176.870 0.048 0.000 1.124 178 L CA -0.071 54.805 54.840 0.061 0.000 0.816 178 L CB 1.510 43.590 42.059 0.035 0.000 1.129 178 L HN 0.759 nan 8.230 nan 0.000 0.448 179 A N 2.144 124.922 122.820 -0.069 0.000 2.483 179 A HA 0.493 4.814 4.320 0.000 0.000 0.308 179 A C -0.795 176.694 177.584 -0.159 0.000 1.291 179 A CA -0.634 51.227 52.037 -0.292 0.000 0.774 179 A CB -0.047 18.732 19.000 -0.369 0.000 1.134 179 A HN 0.677 nan 8.150 nan 0.000 0.471 180 D N 1.711 122.042 120.400 -0.115 0.000 2.343 180 D HA 0.398 5.039 4.640 0.000 0.000 0.255 180 D C -0.356 175.858 176.300 -0.143 0.000 1.187 180 D CA 1.054 55.034 54.000 -0.033 0.000 0.875 180 D CB 0.311 41.229 40.800 0.196 0.000 1.136 180 D HN 0.584 nan 8.370 nan 0.000 0.469 181 H N 1.839 120.563 119.070 -0.577 0.000 2.467 181 H HA 0.367 4.924 4.556 0.000 0.000 0.326 181 H C -0.846 174.033 175.328 -0.749 0.000 1.094 181 H CA -0.316 55.321 56.048 -0.685 0.000 1.253 181 H CB 0.530 29.464 29.762 -1.380 0.000 1.439 181 H HN 0.392 nan 8.280 nan 0.000 0.479 182 Y N 1.586 121.834 120.300 -0.086 0.000 2.363 182 Y HA 0.246 4.797 4.550 0.001 0.000 0.325 182 Y C -0.046 175.864 175.900 0.017 0.000 0.984 182 Y CA -0.637 57.469 58.100 0.011 0.000 1.248 182 Y CB 1.443 39.970 38.460 0.112 0.000 1.116 182 Y HN 0.548 nan 8.280 nan 0.000 0.470 183 Q N 3.062 122.942 119.800 0.132 0.000 2.345 183 Q HA 0.617 4.957 4.340 0.000 0.000 0.268 183 Q C -1.535 174.540 176.000 0.125 0.000 1.054 183 Q CA -0.866 55.028 55.803 0.152 0.000 0.835 183 Q CB 1.903 30.772 28.738 0.220 0.000 1.339 183 Q HN 0.700 nan 8.270 nan 0.000 0.447 184 Q N 2.337 122.202 119.800 0.109 0.000 2.305 184 Q HA 0.446 4.786 4.340 0.000 0.000 0.271 184 Q C -1.598 174.435 176.000 0.055 0.000 1.046 184 Q CA -0.799 55.037 55.803 0.054 0.000 0.798 184 Q CB 2.142 30.912 28.738 0.054 0.000 1.286 184 Q HN 0.548 nan 8.270 nan 0.000 0.435 185 N N 1.170 119.839 118.700 -0.051 0.000 2.399 185 N HA 0.454 5.194 4.740 0.000 0.000 0.280 185 N C -1.462 174.006 175.510 -0.069 0.000 1.008 185 N CA -0.393 52.637 53.050 -0.032 0.000 0.894 185 N CB 1.914 40.281 38.487 -0.200 0.000 1.273 185 N HN 0.518 nan 8.380 nan 0.000 0.486 186 T N -0.847 113.804 114.554 0.161 0.000 2.848 186 T HA 0.570 4.920 4.350 0.000 0.000 0.285 186 T C -2.950 171.956 174.700 0.344 0.000 0.995 186 T CA -2.216 59.999 62.100 0.191 0.000 0.970 186 T CB 2.140 71.082 68.868 0.123 0.000 0.976 186 T HN 0.138 nan 8.240 nan 0.000 0.441 187 P HA 0.240 nan 4.420 nan 0.000 0.269 187 P C 0.567 177.982 177.300 0.192 0.000 1.209 187 P CA -0.439 62.838 63.100 0.295 0.000 0.776 187 P CB 1.108 32.939 31.700 0.218 0.000 0.876 188 I N 0.418 121.082 120.570 0.157 0.000 2.716 188 I HA 0.040 4.210 4.170 0.000 0.000 0.259 188 I C 1.601 177.766 176.117 0.079 0.000 1.172 188 I CA 0.641 62.005 61.300 0.107 0.000 1.478 188 I CB -0.422 37.628 38.000 0.083 0.000 1.104 188 I HN 0.411 nan 8.210 nan 0.000 0.439 189 G N 0.196 109.040 108.800 0.074 0.000 2.502 189 G HA2 0.149 4.109 3.960 0.000 0.000 0.305 189 G HA3 0.149 4.109 3.960 0.000 0.000 0.305 189 G C -0.040 174.893 174.900 0.054 0.000 1.190 189 G CA -0.300 44.832 45.100 0.053 0.000 0.933 189 G HN 0.074 nan 8.290 nan 0.000 0.503 190 D N 0.036 120.460 120.400 0.040 0.000 2.360 190 D HA 0.084 4.724 4.640 0.000 0.000 0.210 190 D C 1.649 177.968 176.300 0.031 0.000 1.047 190 D CA 0.209 54.232 54.000 0.038 0.000 0.854 190 D CB 0.495 41.313 40.800 0.030 0.000 0.936 190 D HN 0.420 nan 8.370 nan 0.000 0.514 191 G N 2.295 111.111 108.800 0.025 0.000 2.683 191 G HA2 0.262 4.222 3.960 0.000 0.000 0.260 191 G HA3 0.262 4.222 3.960 0.000 0.000 0.260 191 G C -2.062 172.849 174.900 0.018 0.000 1.238 191 G CA -0.633 44.477 45.100 0.016 0.000 0.934 191 G HN -0.032 nan 8.290 nan 0.000 0.534 192 P HA 0.365 nan 4.420 nan 0.000 0.278 192 P C -0.282 177.017 177.300 -0.003 0.000 1.238 192 P CA -0.171 62.934 63.100 0.009 0.000 0.794 192 P CB 1.515 33.215 31.700 -0.000 0.000 0.955 193 V N -0.395 119.525 119.914 0.011 0.000 3.158 193 V HA 0.525 4.645 4.120 0.000 0.000 0.311 193 V C -0.493 175.606 176.094 0.008 0.000 1.181 193 V CA -1.302 60.990 62.300 -0.012 0.000 1.054 193 V CB 1.671 33.510 31.823 0.028 0.000 1.085 193 V HN 0.278 nan 8.190 nan 0.000 0.446 194 L N 2.168 123.383 121.223 -0.013 0.000 2.270 194 L HA 0.454 4.794 4.340 0.000 0.000 0.286 194 L C -0.508 176.409 176.870 0.078 0.000 1.059 194 L CA -0.254 54.577 54.840 -0.015 0.000 0.839 194 L CB 0.854 42.852 42.059 -0.102 0.000 1.221 194 L HN 0.498 nan 8.230 nan 0.000 0.431 195 L N 6.735 128.000 121.223 0.070 0.000 2.315 195 L HA 0.323 4.663 4.340 0.000 0.000 0.283 195 L C -1.720 175.217 176.870 0.112 0.000 1.089 195 L CA -1.585 53.302 54.840 0.079 0.000 0.833 195 L CB 0.434 42.523 42.059 0.051 0.000 1.170 195 L HN 0.379 nan 8.230 nan 0.000 0.442 196 P HA 0.224 nan 4.420 nan 0.000 0.278 196 P C -1.057 176.419 177.300 0.294 0.000 1.258 196 P CA -0.612 62.714 63.100 0.376 0.000 0.811 196 P CB 1.409 33.357 31.700 0.414 0.000 1.063 197 D N 0.471 121.014 120.400 0.238 0.000 2.348 197 D HA 0.176 4.817 4.640 0.000 0.000 0.249 197 D C 0.158 176.525 176.300 0.112 0.000 1.110 197 D CA -0.106 53.928 54.000 0.057 0.000 0.967 197 D CB 0.167 40.906 40.800 -0.101 0.000 1.139 197 D HN 0.247 nan 8.370 nan 0.000 0.466 198 N N 1.592 120.350 118.700 0.097 0.000 2.412 198 N HA 0.056 4.796 4.740 0.000 0.000 0.258 198 N C 0.099 175.734 175.510 0.209 0.000 1.236 198 N CA 0.608 53.737 53.050 0.130 0.000 0.882 198 N CB 0.153 38.697 38.487 0.094 0.000 1.066 198 N HN 0.455 nan 8.380 nan 0.000 0.465 199 H N -0.823 118.311 119.070 0.106 0.000 2.883 199 H HA 0.406 4.962 4.556 0.000 0.000 0.277 199 H C -1.372 174.086 175.328 0.218 0.000 1.451 199 H CA -0.860 55.255 56.048 0.113 0.000 1.157 199 H CB 0.654 30.395 29.762 -0.035 0.000 1.851 199 H HN 0.515 nan 8.280 nan 0.000 0.566 200 Y N -0.510 119.766 120.300 -0.040 0.000 2.625 200 Y HA 0.675 5.225 4.550 0.000 0.000 0.338 200 Y C -1.863 173.934 175.900 -0.172 0.000 1.123 200 Y CA -1.525 56.431 58.100 -0.239 0.000 1.046 200 Y CB 1.447 39.652 38.460 -0.425 0.000 1.299 200 Y HN 0.524 nan 8.280 nan 0.000 0.464 201 L N 2.793 123.942 121.223 -0.122 0.000 2.294 201 L HA 0.430 4.770 4.340 0.000 0.000 0.283 201 L C 0.079 176.899 176.870 -0.083 0.000 1.015 201 L CA -0.880 53.855 54.840 -0.175 0.000 0.831 201 L CB 1.820 43.785 42.059 -0.157 0.000 1.217 201 L HN 0.817 nan 8.230 nan 0.000 0.420 202 S N 2.314 117.972 115.700 -0.069 0.000 2.414 202 S HA 0.276 4.747 4.470 0.000 0.000 0.290 202 S C -0.010 174.583 174.600 -0.012 0.000 1.160 202 S CA -0.330 57.889 58.200 0.032 0.000 1.069 202 S CB -0.059 63.169 63.200 0.047 0.000 1.012 202 S HN 0.571 nan 8.310 nan 0.000 0.510 203 T N 6.138 120.684 114.554 -0.012 0.000 2.797 203 T HA 0.440 4.791 4.350 0.000 0.000 0.279 203 T C -0.642 174.106 174.700 0.080 0.000 0.991 203 T CA -0.628 61.474 62.100 0.004 0.000 0.979 203 T CB 1.412 70.238 68.868 -0.070 0.000 0.943 203 T HN 0.647 nan 8.240 nan 0.000 0.444 204 Q N 1.152 121.017 119.800 0.110 0.000 2.353 204 Q HA 0.652 4.993 4.340 0.000 0.000 0.268 204 Q C -1.299 174.785 176.000 0.141 0.000 1.045 204 Q CA -0.779 55.117 55.803 0.155 0.000 0.811 204 Q CB 2.039 30.882 28.738 0.175 0.000 1.305 204 Q HN 0.668 nan 8.270 nan 0.000 0.447 205 C N 1.602 120.982 119.300 0.133 0.000 2.535 205 C HA 0.876 5.336 4.460 0.000 0.000 0.319 205 C C -0.515 174.514 174.990 0.065 0.000 1.171 205 C CA -0.649 58.374 59.018 0.009 0.000 1.394 205 C CB 1.184 28.761 27.740 -0.272 0.000 1.990 205 C HN 0.857 nan 8.230 nan 0.000 0.466 206 A N 3.881 126.722 122.820 0.036 0.000 2.330 206 A HA 0.855 5.175 4.320 0.000 0.000 0.313 206 A C -0.992 176.575 177.584 -0.028 0.000 1.124 206 A CA -0.336 51.727 52.037 0.043 0.000 0.774 206 A CB 0.537 19.594 19.000 0.094 0.000 1.198 206 A HN 0.872 nan 8.150 nan 0.000 0.465 207 L N 2.589 123.761 121.223 -0.085 0.000 2.317 207 L HA 0.727 5.067 4.340 0.000 0.000 0.281 207 L C 0.526 177.364 176.870 -0.052 0.000 1.024 207 L CA -0.368 54.353 54.840 -0.199 0.000 0.810 207 L CB 1.831 43.531 42.059 -0.599 0.000 1.240 207 L HN 0.905 nan 8.230 nan 0.000 0.427 208 S N 1.703 117.458 115.700 0.091 0.000 2.840 208 S HA 0.728 5.198 4.470 0.000 0.000 0.307 208 S C -1.221 173.474 174.600 0.159 0.000 1.180 208 S CA -1.088 57.234 58.200 0.203 0.000 0.846 208 S CB 2.569 65.826 63.200 0.095 0.000 1.233 208 S HN 0.381 nan 8.310 nan 0.000 0.548 209 K N 0.738 121.182 120.400 0.073 0.000 2.426 209 K HA 0.492 4.812 4.320 0.000 0.000 0.251 209 K C -1.881 174.824 176.600 0.174 0.000 0.941 209 K CA -0.479 55.813 56.287 0.008 0.000 0.808 209 K CB 1.844 34.273 32.500 -0.117 0.000 1.265 209 K HN 0.773 nan 8.250 nan 0.000 0.432 210 D N 3.555 124.217 120.400 0.436 0.000 2.396 210 D HA 0.165 4.805 4.640 0.000 0.000 0.225 210 D C -1.462 174.884 176.300 0.077 0.000 1.121 210 D CA -2.070 52.018 54.000 0.147 0.000 0.853 210 D CB 1.290 42.082 40.800 -0.014 0.000 1.043 210 D HN 0.081 nan 8.370 nan 0.000 0.500 211 P HA -0.099 nan 4.420 nan 0.000 0.223 211 P C 0.482 177.776 177.300 -0.010 0.000 1.144 211 P CA 0.608 63.721 63.100 0.021 0.000 0.783 211 P CB 0.545 32.252 31.700 0.013 0.000 0.771 212 N N -0.152 118.527 118.700 -0.035 0.000 2.336 212 N HA -0.011 4.729 4.740 0.000 0.000 0.189 212 N C 0.431 175.883 175.510 -0.097 0.000 1.113 212 N CA 0.400 53.417 53.050 -0.054 0.000 0.858 212 N CB 0.094 38.551 38.487 -0.050 0.000 0.970 212 N HN 0.258 nan 8.380 nan 0.000 0.471 213 E N 1.228 121.329 120.200 -0.166 0.000 2.146 213 E HA 0.170 4.520 4.350 0.000 0.000 0.282 213 E C 0.459 176.943 176.600 -0.193 0.000 0.989 213 E CA -0.288 55.935 56.400 -0.295 0.000 0.799 213 E CB 0.756 30.014 29.700 -0.737 0.000 1.088 213 E HN -0.259 nan 8.360 nan 0.000 0.397 214 K N 3.287 123.621 120.400 -0.110 0.000 2.356 214 K HA 0.171 4.492 4.320 0.000 0.000 0.195 214 K C 0.227 176.834 176.600 0.011 0.000 1.037 214 K CA 0.247 56.515 56.287 -0.032 0.000 1.014 214 K CB 0.165 32.652 32.500 -0.021 0.000 0.815 214 K HN 0.434 nan 8.250 nan 0.000 0.507 215 R N 1.397 121.895 120.500 -0.003 0.000 2.637 215 R HA 0.080 4.420 4.340 0.000 0.000 0.269 215 R C 0.044 176.473 176.300 0.215 0.000 1.089 215 R CA -0.541 55.607 56.100 0.079 0.000 1.177 215 R CB 0.327 30.666 30.300 0.064 0.000 1.091 215 R HN -0.065 nan 8.270 nan 0.000 0.540 216 D N 1.887 122.437 120.400 0.250 0.000 2.401 216 D HA 0.003 4.643 4.640 0.000 0.000 0.254 216 D C -0.424 176.179 176.300 0.505 0.000 1.192 216 D CA 0.616 54.833 54.000 0.362 0.000 0.885 216 D CB 0.304 41.299 40.800 0.326 0.000 1.147 216 D HN 0.538 nan 8.370 nan 0.000 0.478 217 H N 1.466 120.594 119.070 0.097 0.000 2.928 217 H HA 0.568 5.123 4.556 -0.001 0.000 0.285 217 H C -1.508 173.282 175.328 -0.897 0.000 1.438 217 H CA -1.151 54.732 56.048 -0.274 0.000 1.176 217 H CB 1.206 30.886 29.762 -0.136 0.000 1.864 217 H HN 0.396 nan 8.280 nan 0.000 0.567 218 M N 2.036 121.087 119.600 -0.914 0.000 2.255 218 M HA 0.399 4.879 4.480 0.000 0.000 0.275 218 M C -2.115 174.086 176.300 -0.164 0.000 1.050 218 M CA -0.686 54.197 55.300 -0.696 0.000 0.978 218 M CB 1.872 33.915 32.600 -0.929 0.000 1.761 218 M HN 0.363 nan 8.290 nan 0.000 0.479 219 V N 5.232 125.108 119.914 -0.063 0.000 2.439 219 V HA 0.564 4.684 4.120 0.000 0.000 0.282 219 V C -0.786 175.304 176.094 -0.007 0.000 1.039 219 V CA -0.655 61.642 62.300 -0.005 0.000 0.913 219 V CB 1.430 33.269 31.823 0.026 0.000 0.983 219 V HN 0.742 nan 8.190 nan 0.000 0.460 220 L N 6.357 127.576 121.223 -0.007 0.000 2.385 220 L HA 0.740 5.081 4.340 0.000 0.000 0.273 220 L C -1.138 175.689 176.870 -0.073 0.000 0.990 220 L CA -0.496 54.338 54.840 -0.010 0.000 0.821 220 L CB 1.716 43.840 42.059 0.108 0.000 1.279 220 L HN 0.597 nan 8.230 nan 0.000 0.412 221 L N 4.216 125.387 121.223 -0.088 0.000 2.346 221 L HA 0.716 5.056 4.340 0.000 0.000 0.276 221 L C -0.967 175.780 176.870 -0.205 0.000 1.006 221 L CA 0.060 54.801 54.840 -0.166 0.000 0.817 221 L CB 1.674 43.687 42.059 -0.077 0.000 1.272 221 L HN 0.832 nan 8.230 nan 0.000 0.421 222 E N 3.562 123.523 120.200 -0.398 0.000 2.292 222 E HA 0.557 4.908 4.350 0.000 0.000 0.272 222 E C -2.003 174.278 176.600 -0.531 0.000 0.881 222 E CA -0.515 55.701 56.400 -0.307 0.000 0.754 222 E CB 1.393 30.985 29.700 -0.181 0.000 1.201 222 E HN 0.508 nan 8.360 nan 0.000 0.425 223 F N 2.863 122.807 119.950 -0.011 0.000 2.507 223 F HA 0.502 5.029 4.527 -0.001 0.000 0.328 223 F C -0.816 174.978 175.800 -0.010 0.000 1.136 223 F CA -0.738 57.265 58.000 0.005 0.000 0.930 223 F CB 1.978 40.985 39.000 0.012 0.000 1.166 223 F HN 0.137 nan 8.300 nan 0.000 0.436 224 V N 2.257 122.252 119.914 0.135 0.000 2.623 224 V HA 0.640 4.760 4.120 0.000 0.000 0.304 224 V C -0.637 175.461 176.094 0.006 0.000 1.054 224 V CA -0.596 61.727 62.300 0.038 0.000 0.882 224 V CB 2.274 34.084 31.823 -0.022 0.000 1.002 224 V HN 0.773 nan 8.190 nan 0.000 0.424 225 T N 3.542 118.062 114.554 -0.056 0.000 2.881 225 T HA 0.705 5.055 4.350 0.000 0.000 0.290 225 T C 0.026 174.568 174.700 -0.263 0.000 1.000 225 T CA -0.256 61.770 62.100 -0.122 0.000 0.978 225 T CB 1.786 70.613 68.868 -0.069 0.000 0.997 225 T HN 0.985 nan 8.240 nan 0.000 0.443 226 A N 2.337 124.895 122.820 -0.437 0.000 2.371 226 A HA 0.901 5.221 4.320 0.000 0.000 0.257 226 A C 0.363 177.658 177.584 -0.482 0.000 1.089 226 A CA -0.100 51.572 52.037 -0.608 0.000 0.794 226 A CB 0.135 18.374 19.000 -1.268 0.000 1.029 226 A HN 1.264 nan 8.150 nan 0.000 0.488 227 A N -0.436 122.030 122.820 -0.589 0.000 2.506 227 A HA 0.779 5.099 4.320 0.000 0.000 0.305 227 A C 0.619 177.858 177.584 -0.574 0.000 1.166 227 A CA 0.020 51.727 52.037 -0.551 0.000 0.638 227 A CB -0.161 18.482 19.000 -0.595 0.000 1.336 227 A HN 2.635 nan 8.150 nan 0.000 0.493 228 G N -1.449 107.211 108.800 -0.232 0.000 2.176 228 G HA2 -0.096 3.864 3.960 0.000 0.000 0.232 228 G HA3 -0.096 3.864 3.960 0.000 0.000 0.232 228 G C 0.061 175.032 174.900 0.119 0.000 0.986 228 G CA 0.442 45.623 45.100 0.136 0.000 0.643 228 G HN 1.073 nan 8.290 nan 0.000 0.522 229 I N 0.000 120.610 120.570 0.066 0.000 2.984 229 I HA 0.000 4.170 4.170 0.000 0.000 0.288 229 I CA 0.000 61.345 61.300 0.075 0.000 1.566 229 I CB 0.000 37.993 38.000 -0.011 0.000 1.214 229 I HN 0.000 nan 8.210 nan 0.000 0.494