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 1vs7_1_G DATA FIRST_RESID 2 DATA SEQUENCE RRRVIGQRKI LPDPKFGSEL LAKFVNILMV DGKKSTAESI VYSALETLAQ DATA SEQUENCE RSGKSELEAF EVALENVRPT VEVKSRRVGG STYQVPVEVR PVRRNALAMR DATA SEQUENCE WIVEAARKRG DKSMALRLAN ELSDAAENKG TAVKKREDVH RMAEANKAFA DATA SEQUENCE HY 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 2 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.302 176.300 0.003 0.000 0.893 2 R CA 0.000 56.102 56.100 0.003 0.000 0.921 2 R CB 0.000 30.302 30.300 0.004 0.000 0.687 3 R N 1.688 122.190 120.500 0.002 0.000 1.730 3 R HA 0.158 4.498 4.340 -0.000 0.000 0.133 3 R C 0.038 176.340 176.300 0.002 0.000 0.773 3 R CA 0.704 56.805 56.100 0.002 0.000 1.633 3 R CB -0.257 30.044 30.300 0.002 0.000 0.594 3 R HN 0.481 nan 8.270 nan 0.000 0.666 4 R N 0.920 121.421 120.500 0.002 0.000 2.538 4 R HA 0.047 4.387 4.340 -0.000 0.000 0.282 4 R C -0.215 176.086 176.300 0.002 0.000 1.009 4 R CA -0.168 55.933 56.100 0.002 0.000 1.063 4 R CB 0.315 30.616 30.300 0.001 0.000 0.945 4 R HN 0.100 nan 8.270 nan 0.000 0.414 5 V N 5.466 125.381 119.914 0.002 0.000 2.924 5 V HA 0.167 4.287 4.120 -0.000 0.000 0.305 5 V C 0.817 176.912 176.094 0.002 0.000 1.073 5 V CA 0.141 62.442 62.300 0.002 0.000 1.098 5 V CB 0.793 32.617 31.823 0.002 0.000 1.000 5 V HN 0.569 nan 8.190 nan 0.000 0.484 6 I N 1.456 122.027 120.570 0.001 0.000 2.797 6 I HA 0.689 4.859 4.170 -0.000 0.000 0.307 6 I C 0.895 177.012 176.117 0.000 0.000 1.033 6 I CA -0.371 60.930 61.300 0.001 0.000 1.071 6 I CB 2.050 40.050 38.000 0.000 0.000 1.255 6 I HN 0.731 nan 8.210 nan 0.000 0.445 7 G N 1.575 110.374 108.800 -0.000 0.000 3.271 7 G HA2 0.398 4.358 3.960 -0.000 0.000 0.174 7 G HA3 0.398 4.358 3.960 -0.000 0.000 0.174 7 G C -0.871 174.028 174.900 -0.002 0.000 1.385 7 G CA 0.089 45.188 45.100 -0.001 0.000 0.979 7 G HN 0.494 nan 8.290 nan 0.000 0.610 8 Q N -0.325 119.474 119.800 -0.002 0.000 2.248 8 Q HA 0.556 4.896 4.340 -0.000 0.000 0.263 8 Q C -0.427 175.572 176.000 -0.002 0.000 1.007 8 Q CA -0.730 55.072 55.803 -0.003 0.000 0.877 8 Q CB 1.214 29.950 28.738 -0.003 0.000 1.315 8 Q HN 0.547 nan 8.270 nan 0.000 0.454 9 R N 1.882 122.381 120.500 -0.002 0.000 2.396 9 R HA 0.456 4.796 4.340 -0.000 0.000 0.292 9 R C -0.672 175.628 176.300 -0.000 0.000 1.240 9 R CA -0.728 55.371 56.100 -0.001 0.000 1.270 9 R CB 0.488 30.787 30.300 -0.002 0.000 1.108 9 R HN 0.375 nan 8.270 nan 0.000 0.573 10 K N 2.333 122.734 120.400 0.001 0.000 2.561 10 K HA -0.038 4.282 4.320 -0.000 0.000 0.280 10 K C 0.011 176.613 176.600 0.003 0.000 0.975 10 K CA 0.607 56.895 56.287 0.002 0.000 1.024 10 K CB 0.400 32.901 32.500 0.003 0.000 0.883 10 K HN 0.424 nan 8.250 nan 0.000 0.496 11 I N 1.919 122.492 120.570 0.005 0.000 2.947 11 I HA 0.171 4.341 4.170 -0.000 0.000 0.314 11 I C 0.125 176.249 176.117 0.012 0.000 1.028 11 I CA -1.012 60.292 61.300 0.008 0.000 1.077 11 I CB 0.665 38.669 38.000 0.007 0.000 1.274 11 I HN 0.338 nan 8.210 nan 0.000 0.485 12 L N 5.469 126.702 121.223 0.016 0.000 2.453 12 L HA 0.257 4.597 4.340 -0.000 0.000 0.272 12 L C -1.847 175.040 176.870 0.030 0.000 1.182 12 L CA -1.109 53.745 54.840 0.022 0.000 0.858 12 L CB 0.096 42.171 42.059 0.026 0.000 1.120 12 L HN 0.443 nan 8.230 nan 0.000 0.474 13 P HA -0.065 nan 4.420 nan 0.000 0.271 13 P C -0.524 176.815 177.300 0.066 0.000 1.233 13 P CA -0.353 62.771 63.100 0.039 0.000 0.795 13 P CB 0.435 32.156 31.700 0.035 0.000 0.936 14 D N 1.600 122.050 120.400 0.084 0.000 2.434 14 D HA -0.003 4.637 4.640 -0.000 0.000 0.252 14 D C -1.381 175.032 176.300 0.189 0.000 1.185 14 D CA -1.248 52.843 54.000 0.152 0.000 0.886 14 D CB 0.314 41.224 40.800 0.183 0.000 1.148 14 D HN 0.191 nan 8.370 nan 0.000 0.483 15 P HA 0.022 nan 4.420 nan 0.000 0.269 15 P C 0.335 177.722 177.300 0.145 0.000 1.601 15 P CA 0.220 63.425 63.100 0.175 0.000 0.831 15 P CB 0.391 32.204 31.700 0.189 0.000 1.688 16 K N -1.579 118.922 120.400 0.168 0.000 2.026 16 K HA 0.106 4.426 4.320 -0.000 0.000 0.125 16 K C 0.404 176.866 176.600 -0.230 0.000 2.119 16 K CA 0.386 56.642 56.287 -0.053 0.000 1.133 16 K CB -0.205 32.214 32.500 -0.135 0.000 2.262 16 K HN -0.018 nan 8.250 nan 0.000 0.449 17 F N 0.639 120.611 119.950 0.037 0.000 2.789 17 F HA 0.360 4.887 4.527 -0.000 0.000 0.320 17 F C 0.884 176.681 175.800 -0.006 0.000 1.079 17 F CA 0.288 58.294 58.000 0.010 0.000 1.205 17 F CB 0.831 39.835 39.000 0.007 0.000 1.046 17 F HN 0.109 nan 8.300 nan 0.000 0.586 18 G N 2.307 111.216 108.800 0.183 0.000 2.392 18 G HA2 0.045 4.005 3.960 -0.000 0.000 0.256 18 G HA3 0.045 4.005 3.960 -0.000 0.000 0.256 18 G C -0.208 174.734 174.900 0.069 0.000 0.920 18 G CA 0.408 45.564 45.100 0.094 0.000 1.316 18 G HN 0.833 nan 8.290 nan 0.000 0.416 19 S N -0.265 115.464 115.700 0.048 0.000 2.570 19 S HA 0.509 4.979 4.470 -0.000 0.000 0.286 19 S C 0.433 175.023 174.600 -0.017 0.000 1.143 19 S CA 0.039 58.240 58.200 0.002 0.000 0.921 19 S CB 1.438 64.619 63.200 -0.032 0.000 1.108 19 S HN 0.426 nan 8.310 nan 0.000 0.456 20 E N 1.928 122.118 120.200 -0.016 0.000 2.268 20 E HA -0.071 4.279 4.350 -0.000 0.000 0.195 20 E C 1.423 178.004 176.600 -0.031 0.000 0.995 20 E CA 1.174 57.566 56.400 -0.013 0.000 0.836 20 E CB -0.554 29.142 29.700 -0.008 0.000 0.763 20 E HN 0.674 nan 8.360 nan 0.000 0.491 21 L N 0.297 121.482 121.223 -0.063 0.000 1.963 21 L HA -0.276 4.064 4.340 -0.000 0.000 0.220 21 L C 2.355 179.142 176.870 -0.139 0.000 1.076 21 L CA 1.330 56.108 54.840 -0.104 0.000 0.772 21 L CB -0.662 41.297 42.059 -0.168 0.000 0.892 21 L HN 0.140 nan 8.230 nan 0.000 0.435 22 L N -0.480 120.599 121.223 -0.240 0.000 2.156 22 L HA -0.043 4.297 4.340 -0.000 0.000 0.208 22 L C 2.772 179.644 176.870 0.004 0.000 1.095 22 L CA 1.259 55.958 54.840 -0.235 0.000 0.770 22 L CB -0.859 40.963 42.059 -0.396 0.000 0.914 22 L HN 0.213 nan 8.230 nan 0.000 0.439 23 A N 0.346 123.160 122.820 -0.009 0.000 1.882 23 A HA -0.405 3.915 4.320 -0.000 0.000 0.220 23 A C 2.400 180.007 177.584 0.038 0.000 1.253 23 A CA 2.705 54.753 52.037 0.020 0.000 0.664 23 A CB -0.773 18.235 19.000 0.013 0.000 0.838 23 A HN 0.410 nan 8.150 nan 0.000 0.460 24 K N -1.809 118.620 120.400 0.048 0.000 2.032 24 K HA -0.208 4.112 4.320 -0.000 0.000 0.209 24 K C 1.848 178.499 176.600 0.085 0.000 1.048 24 K CA 1.906 58.224 56.287 0.051 0.000 0.927 24 K CB -0.404 32.126 32.500 0.050 0.000 0.712 24 K HN 0.397 nan 8.250 nan 0.000 0.441 25 F N 1.447 121.404 119.950 0.011 0.000 2.154 25 F HA -0.241 4.286 4.527 -0.000 0.000 0.301 25 F C 1.926 177.727 175.800 0.002 0.000 1.087 25 F CA 1.785 59.816 58.000 0.051 0.000 1.274 25 F CB -0.421 38.706 39.000 0.211 0.000 1.009 25 F HN 0.012 nan 8.300 nan 0.000 0.485 26 V N -0.738 119.174 119.914 -0.003 0.000 2.515 26 V HA -0.212 3.908 4.120 -0.000 0.000 0.250 26 V C 2.002 178.010 176.094 -0.143 0.000 1.058 26 V CA 2.244 64.470 62.300 -0.124 0.000 1.064 26 V CB -0.857 30.933 31.823 -0.055 0.000 0.675 26 V HN 0.387 nan 8.190 nan 0.000 0.461 27 N N 0.876 119.521 118.700 -0.092 0.000 2.300 27 N HA 0.004 4.744 4.740 -0.000 0.000 0.179 27 N C 1.826 177.269 175.510 -0.111 0.000 1.016 27 N CA 1.797 54.800 53.050 -0.078 0.000 0.876 27 N CB -0.170 38.292 38.487 -0.041 0.000 0.979 27 N HN 0.462 nan 8.380 nan 0.000 0.432 28 I N 1.343 121.819 120.570 -0.155 0.000 2.179 28 I HA -0.152 4.018 4.170 -0.000 0.000 0.242 28 I C 2.110 178.099 176.117 -0.212 0.000 1.088 28 I CA 0.867 62.065 61.300 -0.170 0.000 1.357 28 I CB -1.229 36.657 38.000 -0.189 0.000 1.051 28 I HN 0.071 nan 8.210 nan 0.000 0.409 29 L N -0.310 120.713 121.223 -0.332 0.000 2.610 29 L HA 0.012 4.352 4.340 -0.000 0.000 0.232 29 L C 1.371 178.139 176.870 -0.171 0.000 1.149 29 L CA -0.029 54.638 54.840 -0.288 0.000 0.872 29 L CB -0.125 41.684 42.059 -0.416 0.000 0.992 29 L HN 0.260 nan 8.230 nan 0.000 0.447 30 M N -0.415 119.101 119.600 -0.140 0.000 2.114 30 M HA 0.368 4.848 4.480 -0.000 0.000 0.293 30 M C -0.771 175.491 176.300 -0.065 0.000 1.201 30 M CA 0.221 55.469 55.300 -0.086 0.000 1.107 30 M CB 1.565 34.124 32.600 -0.069 0.000 1.405 30 M HN -0.164 nan 8.290 nan 0.000 0.486 31 V N 1.657 121.545 119.914 -0.043 0.000 3.106 31 V HA 0.179 4.299 4.120 -0.000 0.000 0.280 31 V C -1.276 174.805 176.094 -0.021 0.000 1.525 31 V CA -0.330 61.951 62.300 -0.032 0.000 0.999 31 V CB 2.063 33.867 31.823 -0.032 0.000 1.186 31 V HN 1.051 nan 8.190 nan 0.000 0.448 32 D N 3.713 124.103 120.400 -0.017 0.000 3.059 32 D HA -0.200 4.440 4.640 -0.000 0.000 0.222 32 D C 0.929 177.223 176.300 -0.009 0.000 1.185 32 D CA 1.929 55.922 54.000 -0.011 0.000 0.904 32 D CB -1.162 39.633 40.800 -0.009 0.000 1.122 32 D HN 2.122 nan 8.370 nan 0.000 0.410 33 G N 0.419 109.212 108.800 -0.012 0.000 2.248 33 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.252 33 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.252 33 G C -0.095 174.801 174.900 -0.007 0.000 1.085 33 G CA 0.262 45.356 45.100 -0.009 0.000 0.845 33 G HN 0.391 nan 8.290 nan 0.000 0.494 34 K N -0.008 120.386 120.400 -0.011 0.000 2.419 34 K HA 0.319 4.639 4.320 -0.000 0.000 0.244 34 K C 1.088 177.683 176.600 -0.008 0.000 1.045 34 K CA -0.618 55.665 56.287 -0.007 0.000 1.004 34 K CB 1.106 33.601 32.500 -0.008 0.000 1.376 34 K HN 0.200 nan 8.250 nan 0.000 0.460 35 K N 1.047 121.447 120.400 0.000 0.000 2.418 35 K HA -0.065 4.255 4.320 -0.000 0.000 0.195 35 K C 1.587 178.200 176.600 0.021 0.000 1.035 35 K CA 0.875 57.164 56.287 0.005 0.000 1.003 35 K CB 0.395 32.902 32.500 0.011 0.000 0.793 35 K HN 0.488 nan 8.250 nan 0.000 0.494 36 S N -0.816 114.899 115.700 0.026 0.000 2.315 36 S HA -0.073 4.397 4.470 -0.000 0.000 0.211 36 S C 1.927 176.553 174.600 0.044 0.000 1.029 36 S CA 1.211 59.437 58.200 0.044 0.000 0.956 36 S CB -0.623 62.600 63.200 0.038 0.000 0.918 36 S HN 0.119 nan 8.310 nan 0.000 0.470 37 T N 2.970 117.540 114.554 0.026 0.000 2.737 37 T HA -0.037 4.313 4.350 -0.000 0.000 0.269 37 T C 2.109 176.812 174.700 0.006 0.000 1.040 37 T CA 1.526 63.638 62.100 0.020 0.000 1.142 37 T CB -0.955 67.917 68.868 0.008 0.000 0.861 37 T HN 0.625 nan 8.240 nan 0.000 0.456 38 A N 1.497 124.308 122.820 -0.015 0.000 1.865 38 A HA -0.189 4.131 4.320 -0.000 0.000 0.217 38 A C 2.227 179.771 177.584 -0.067 0.000 1.191 38 A CA 1.886 53.889 52.037 -0.056 0.000 0.623 38 A CB -0.652 18.308 19.000 -0.067 0.000 0.826 38 A HN 0.566 nan 8.150 nan 0.000 0.444 39 E N -0.194 119.993 120.200 -0.022 0.000 2.058 39 E HA -0.139 4.211 4.350 -0.000 0.000 0.194 39 E C 2.390 179.030 176.600 0.066 0.000 0.997 39 E CA 1.365 57.748 56.400 -0.028 0.000 0.801 39 E CB -0.166 29.652 29.700 0.196 0.000 0.746 39 E HN 0.609 nan 8.360 nan 0.000 0.450 40 S N 0.814 116.599 115.700 0.143 0.000 2.365 40 S HA -0.209 4.261 4.470 -0.000 0.000 0.225 40 S C 2.018 176.691 174.600 0.121 0.000 1.039 40 S CA 1.152 59.453 58.200 0.169 0.000 1.033 40 S CB -0.297 62.965 63.200 0.103 0.000 0.887 40 S HN 0.225 nan 8.310 nan 0.000 0.447 41 I N 1.042 121.639 120.570 0.045 0.000 2.133 41 I HA -0.148 4.022 4.170 -0.000 0.000 0.238 41 I C 2.255 178.393 176.117 0.035 0.000 1.074 41 I CA 0.933 62.249 61.300 0.028 0.000 1.342 41 I CB -0.780 37.210 38.000 -0.017 0.000 1.053 41 I HN 0.136 nan 8.210 nan 0.000 0.404 42 V N 0.570 120.464 119.914 -0.034 0.000 2.252 42 V HA -0.330 3.790 4.120 -0.000 0.000 0.249 42 V C 2.345 178.450 176.094 0.018 0.000 1.056 42 V CA 2.145 64.446 62.300 0.002 0.000 1.022 42 V CB -0.954 30.791 31.823 -0.130 0.000 0.641 42 V HN 0.267 nan 8.190 nan 0.000 0.445 43 Y N 0.379 120.763 120.300 0.141 0.000 2.092 43 Y HA -0.196 4.354 4.550 -0.000 0.000 0.282 43 Y C 3.003 178.971 175.900 0.114 0.000 1.126 43 Y CA 1.450 59.633 58.100 0.137 0.000 1.111 43 Y CB -1.430 37.117 38.460 0.145 0.000 0.987 43 Y HN 0.185 nan 8.280 nan 0.000 0.489 44 S N -0.092 115.766 115.700 0.264 0.000 2.393 44 S HA -0.363 4.107 4.470 -0.000 0.000 0.235 44 S C 2.319 176.998 174.600 0.132 0.000 1.061 44 S CA 2.065 60.363 58.200 0.164 0.000 1.129 44 S CB -0.853 62.419 63.200 0.120 0.000 1.011 44 S HN 0.504 nan 8.310 nan 0.000 0.436 45 A N 1.090 123.980 122.820 0.118 0.000 1.858 45 A HA 0.011 4.331 4.320 -0.000 0.000 0.216 45 A C 2.335 179.980 177.584 0.102 0.000 1.190 45 A CA 1.656 53.749 52.037 0.094 0.000 0.617 45 A CB -1.071 17.981 19.000 0.087 0.000 0.827 45 A HN 0.601 nan 8.150 nan 0.000 0.443 46 L N -0.664 120.637 121.223 0.130 0.000 2.187 46 L HA -0.229 4.111 4.340 -0.000 0.000 0.213 46 L C 2.566 179.519 176.870 0.139 0.000 1.100 46 L CA 2.002 56.918 54.840 0.127 0.000 0.765 46 L CB -0.176 41.971 42.059 0.146 0.000 0.904 46 L HN 0.691 nan 8.230 nan 0.000 0.437 47 E N -0.822 119.473 120.200 0.158 0.000 2.033 47 E HA -0.205 4.145 4.350 -0.000 0.000 0.189 47 E C 1.976 178.633 176.600 0.095 0.000 0.979 47 E CA 1.555 58.039 56.400 0.139 0.000 0.802 47 E CB -0.003 29.782 29.700 0.142 0.000 0.763 47 E HN 0.545 nan 8.360 nan 0.000 0.449 48 T N -0.387 114.217 114.554 0.083 0.000 2.946 48 T HA -0.158 4.192 4.350 -0.000 0.000 0.271 48 T C 1.788 176.519 174.700 0.051 0.000 1.104 48 T CA 1.062 63.198 62.100 0.060 0.000 1.114 48 T CB -0.088 68.812 68.868 0.053 0.000 0.867 48 T HN 0.220 nan 8.240 nan 0.000 0.513 49 L N -0.333 120.924 121.223 0.057 0.000 2.556 49 L HA 0.580 4.920 4.340 -0.000 0.000 0.226 49 L C 2.380 179.279 176.870 0.048 0.000 1.089 49 L CA 0.307 55.173 54.840 0.044 0.000 0.864 49 L CB -0.204 41.876 42.059 0.034 0.000 1.067 49 L HN 0.266 nan 8.230 nan 0.000 0.477 50 A N -0.484 122.377 122.820 0.068 0.000 2.247 50 A HA -0.043 4.277 4.320 -0.000 0.000 0.205 50 A C 1.624 179.243 177.584 0.059 0.000 1.261 50 A CA 0.766 52.848 52.037 0.075 0.000 0.853 50 A CB -0.300 18.765 19.000 0.109 0.000 0.793 50 A HN 0.673 nan 8.150 nan 0.000 0.487 51 Q N -1.510 118.318 119.800 0.046 0.000 2.580 51 Q HA 0.115 4.455 4.340 -0.000 0.000 0.239 51 Q C 1.859 177.875 176.000 0.028 0.000 0.873 51 Q CA -0.100 55.724 55.803 0.036 0.000 0.951 51 Q CB 0.123 28.882 28.738 0.034 0.000 1.172 51 Q HN 0.589 nan 8.270 nan 0.000 0.616 52 R N 0.542 121.057 120.500 0.025 0.000 2.226 52 R HA -0.044 4.296 4.340 -0.000 0.000 0.246 52 R C 0.919 177.229 176.300 0.016 0.000 1.161 52 R CA 0.861 56.972 56.100 0.018 0.000 0.997 52 R CB -0.125 30.185 30.300 0.015 0.000 0.870 52 R HN -0.038 nan 8.270 nan 0.000 0.465 53 S N -1.102 114.610 115.700 0.020 0.000 2.568 53 S HA 0.558 5.028 4.470 -0.000 0.000 0.302 53 S C -0.252 174.361 174.600 0.022 0.000 1.082 53 S CA -0.757 57.454 58.200 0.018 0.000 1.009 53 S CB 2.058 65.269 63.200 0.018 0.000 1.069 53 S HN 0.248 nan 8.310 nan 0.000 0.500 54 G N 2.309 111.120 108.800 0.019 0.000 4.373 54 G HA2 0.540 4.500 3.960 -0.000 0.000 0.337 54 G HA3 0.540 4.500 3.960 -0.000 0.000 0.337 54 G C -0.277 174.636 174.900 0.021 0.000 1.442 54 G CA -0.316 44.796 45.100 0.020 0.000 1.150 54 G HN 0.636 nan 8.290 nan 0.000 0.517 55 K N 0.224 120.640 120.400 0.026 0.000 1.618 55 K HA 0.428 4.748 4.320 -0.000 0.000 0.282 55 K C 0.572 177.194 176.600 0.037 0.000 0.754 55 K CA -0.043 56.260 56.287 0.027 0.000 0.374 55 K CB -0.095 32.419 32.500 0.023 0.000 2.724 55 K HN 0.237 nan 8.250 nan 0.000 0.958 56 S N 0.782 116.506 115.700 0.039 0.000 2.553 56 S HA -0.087 4.383 4.470 -0.000 0.000 0.293 56 S C 0.961 175.605 174.600 0.074 0.000 1.296 56 S CA 1.057 59.288 58.200 0.052 0.000 1.046 56 S CB 0.455 63.683 63.200 0.046 0.000 0.810 56 S HN 0.478 nan 8.310 nan 0.000 0.505 57 E N 2.971 123.235 120.200 0.107 0.000 2.015 57 E HA -0.102 4.248 4.350 -0.000 0.000 0.191 57 E C 1.415 178.120 176.600 0.176 0.000 0.991 57 E CA 2.081 58.581 56.400 0.166 0.000 0.802 57 E CB -0.375 29.469 29.700 0.239 0.000 0.759 57 E HN 0.775 nan 8.360 nan 0.000 0.447 58 L N -0.555 120.753 121.223 0.140 0.000 2.805 58 L HA 0.409 4.749 4.340 -0.000 0.000 0.237 58 L C 1.442 178.331 176.870 0.033 0.000 1.252 58 L CA 0.172 54.999 54.840 -0.021 0.000 1.064 58 L CB -0.068 41.813 42.059 -0.297 0.000 1.361 58 L HN 0.045 nan 8.230 nan 0.000 0.474 59 E N 1.422 121.659 120.200 0.062 0.000 2.331 59 E HA -0.217 4.133 4.350 -0.000 0.000 0.199 59 E C 2.185 178.822 176.600 0.061 0.000 1.008 59 E CA 1.015 57.449 56.400 0.057 0.000 0.843 59 E CB 0.170 29.897 29.700 0.045 0.000 0.761 59 E HN 0.796 nan 8.360 nan 0.000 0.507 60 A N 0.137 123.002 122.820 0.074 0.000 2.032 60 A HA -0.188 4.132 4.320 -0.000 0.000 0.221 60 A C 1.336 178.889 177.584 -0.053 0.000 1.165 60 A CA 1.231 53.279 52.037 0.019 0.000 0.645 60 A CB -0.405 18.610 19.000 0.026 0.000 0.807 60 A HN 0.253 nan 8.150 nan 0.000 0.453 61 F N -1.292 118.553 119.950 -0.176 0.000 2.383 61 F HA 0.242 4.769 4.527 -0.000 0.000 0.241 61 F C 1.889 177.620 175.800 -0.116 0.000 1.184 61 F CA 0.498 58.383 58.000 -0.192 0.000 0.992 61 F CB -1.218 37.638 39.000 -0.241 0.000 1.036 61 F HN 0.248 nan 8.300 nan 0.000 0.605 62 E N 0.240 120.535 120.200 0.159 0.000 3.022 62 E HA -0.362 3.988 4.350 -0.000 0.000 0.210 62 E C 1.654 178.271 176.600 0.029 0.000 0.881 62 E CA 2.892 59.331 56.400 0.065 0.000 1.524 62 E CB -1.580 28.146 29.700 0.043 0.000 1.544 62 E HN 0.180 nan 8.360 nan 0.000 0.432 63 V N 0.850 120.774 119.914 0.016 0.000 2.214 63 V HA -0.330 3.790 4.120 -0.000 0.000 0.245 63 V C 2.313 178.396 176.094 -0.018 0.000 1.047 63 V CA 2.493 64.793 62.300 -0.000 0.000 0.998 63 V CB -1.193 30.629 31.823 -0.001 0.000 0.633 63 V HN 0.605 nan 8.190 nan 0.000 0.446 64 A N -0.143 122.654 122.820 -0.039 0.000 1.892 64 A HA -0.261 4.059 4.320 -0.000 0.000 0.218 64 A C 2.218 179.751 177.584 -0.086 0.000 1.188 64 A CA 2.470 54.465 52.037 -0.070 0.000 0.631 64 A CB -0.778 18.155 19.000 -0.111 0.000 0.822 64 A HN 0.482 nan 8.150 nan 0.000 0.447 65 L N 0.090 121.245 121.223 -0.112 0.000 1.971 65 L HA -0.193 4.147 4.340 -0.000 0.000 0.215 65 L C 1.929 178.782 176.870 -0.028 0.000 1.072 65 L CA 2.593 57.370 54.840 -0.105 0.000 0.758 65 L CB -0.659 41.379 42.059 -0.035 0.000 0.889 65 L HN 0.512 nan 8.230 nan 0.000 0.433 66 E N -0.372 119.825 120.200 -0.004 0.000 2.527 66 E HA -0.126 4.224 4.350 -0.000 0.000 0.204 66 E C 1.256 177.860 176.600 0.007 0.000 1.132 66 E CA 0.171 56.577 56.400 0.009 0.000 0.905 66 E CB -0.217 29.490 29.700 0.012 0.000 0.875 66 E HN 0.522 nan 8.360 nan 0.000 0.548 67 N N -0.547 118.153 118.700 0.000 0.000 2.499 67 N HA -0.041 4.699 4.740 -0.000 0.000 0.182 67 N C 1.153 176.677 175.510 0.024 0.000 1.034 67 N CA 0.767 53.816 53.050 -0.002 0.000 0.882 67 N CB 0.758 39.235 38.487 -0.016 0.000 1.125 67 N HN 0.096 nan 8.380 nan 0.000 0.436 68 V N 0.074 120.019 119.914 0.052 0.000 3.272 68 V HA 0.361 4.481 4.120 -0.000 0.000 0.361 68 V C 0.265 176.489 176.094 0.218 0.000 1.288 68 V CA -0.136 62.252 62.300 0.147 0.000 1.315 68 V CB -1.037 30.888 31.823 0.170 0.000 1.235 68 V HN 0.020 nan 8.190 nan 0.000 0.465 69 R N 3.040 123.626 120.500 0.142 0.000 2.215 69 R HA 0.451 4.791 4.340 -0.000 0.000 0.336 69 R C -2.598 173.832 176.300 0.216 0.000 0.996 69 R CA -1.768 54.412 56.100 0.133 0.000 0.847 69 R CB 1.775 32.114 30.300 0.064 0.000 1.127 69 R HN 0.335 nan 8.270 nan 0.000 0.465 70 P HA 0.029 nan 4.420 nan 0.000 0.278 70 P C 0.357 177.808 177.300 0.251 0.000 1.238 70 P CA -0.181 63.196 63.100 0.463 0.000 0.794 70 P CB 1.554 33.547 31.700 0.488 0.000 0.955 71 T N -0.788 113.919 114.554 0.256 0.000 3.039 71 T HA 0.185 4.535 4.350 -0.000 0.000 0.250 71 T C 0.787 175.456 174.700 -0.052 0.000 1.052 71 T CA 0.502 62.665 62.100 0.104 0.000 1.125 71 T CB -0.384 68.590 68.868 0.177 0.000 0.908 71 T HN 0.419 nan 8.240 nan 0.000 0.473 72 V N -0.305 119.477 119.914 -0.221 0.000 2.932 72 V HA 0.804 4.924 4.120 -0.000 0.000 0.307 72 V C -0.975 174.986 176.094 -0.221 0.000 1.147 72 V CA -1.166 61.008 62.300 -0.210 0.000 0.951 72 V CB 2.179 33.867 31.823 -0.225 0.000 1.031 72 V HN 0.673 nan 8.190 nan 0.000 0.426 73 E N 3.365 123.499 120.200 -0.110 0.000 2.538 73 E HA 0.894 5.244 4.350 -0.000 0.000 0.232 73 E C -0.960 175.613 176.600 -0.046 0.000 0.830 73 E CA -0.775 55.594 56.400 -0.052 0.000 0.916 73 E CB 2.350 32.062 29.700 0.019 0.000 1.567 73 E HN 1.616 nan 8.360 nan 0.000 0.389 74 V N -2.482 117.429 119.914 -0.005 0.000 3.049 74 V HA 0.731 4.851 4.120 -0.000 0.000 0.309 74 V C -1.183 174.931 176.094 0.033 0.000 1.148 74 V CA -0.995 61.312 62.300 0.011 0.000 0.990 74 V CB 1.925 33.759 31.823 0.019 0.000 1.039 74 V HN 0.614 nan 8.190 nan 0.000 0.430 75 K N 1.838 122.264 120.400 0.043 0.000 2.482 75 K HA 0.620 4.940 4.320 -0.000 0.000 0.251 75 K C -0.115 176.524 176.600 0.064 0.000 0.936 75 K CA -0.269 56.046 56.287 0.046 0.000 0.791 75 K CB 2.318 34.836 32.500 0.031 0.000 1.213 75 K HN 1.013 nan 8.250 nan 0.000 0.428 76 S N 1.834 117.575 115.700 0.068 0.000 2.658 76 S HA 0.268 4.738 4.470 -0.000 0.000 0.249 76 S C 0.536 175.179 174.600 0.072 0.000 1.363 76 S CA -0.032 58.219 58.200 0.085 0.000 0.964 76 S CB 0.654 63.896 63.200 0.070 0.000 0.973 76 S HN 0.585 nan 8.310 nan 0.000 0.588 77 R N -0.507 120.046 120.500 0.088 0.000 3.278 77 R HA 0.551 4.891 4.340 -0.000 0.000 0.256 77 R C -1.297 175.051 176.300 0.080 0.000 1.230 77 R CA -0.727 55.412 56.100 0.066 0.000 1.006 77 R CB 0.780 31.105 30.300 0.042 0.000 1.440 77 R HN 0.390 nan 8.270 nan 0.000 0.449 78 R N 1.148 121.697 120.500 0.081 0.000 2.754 78 R HA 0.154 4.494 4.340 -0.000 0.000 0.186 78 R C -1.936 174.411 176.300 0.077 0.000 1.398 78 R CA -0.026 56.120 56.100 0.075 0.000 1.213 78 R CB 0.706 31.032 30.300 0.043 0.000 1.505 78 R HN 0.289 nan 8.270 nan 0.000 0.720 79 V N 1.130 121.131 119.914 0.144 0.000 2.222 79 V HA 0.357 4.477 4.120 -0.000 0.000 0.253 79 V C 1.294 177.453 176.094 0.109 0.000 1.210 79 V CA 0.510 62.880 62.300 0.118 0.000 1.079 79 V CB 0.815 32.714 31.823 0.126 0.000 1.265 79 V HN 0.724 nan 8.190 nan 0.000 0.494 80 G N 3.023 111.857 108.800 0.057 0.000 2.165 80 G HA2 0.105 4.065 3.960 -0.000 0.000 0.226 80 G HA3 0.105 4.065 3.960 -0.000 0.000 0.226 80 G C 0.740 175.652 174.900 0.021 0.000 1.035 80 G CA -0.158 44.963 45.100 0.035 0.000 0.744 80 G HN 2.050 nan 8.290 nan 0.000 0.501 81 G N -1.850 106.964 108.800 0.024 0.000 2.291 81 G HA2 0.184 4.144 3.960 -0.000 0.000 0.271 81 G HA3 0.184 4.144 3.960 -0.000 0.000 0.271 81 G C 0.026 174.922 174.900 -0.006 0.000 1.099 81 G CA 0.598 45.703 45.100 0.010 0.000 0.919 81 G HN 1.739 nan 8.290 nan 0.000 0.496 82 S N -0.855 114.847 115.700 0.003 0.000 2.571 82 S HA 0.647 5.117 4.470 -0.000 0.000 0.284 82 S C 1.393 175.993 174.600 0.000 0.000 1.128 82 S CA 0.068 58.233 58.200 -0.059 0.000 0.970 82 S CB 1.830 64.907 63.200 -0.205 0.000 1.039 82 S HN 1.096 nan 8.310 nan 0.000 0.485 83 T N 0.131 114.678 114.554 -0.012 0.000 2.597 83 T HA -0.227 4.123 4.350 -0.000 0.000 0.267 83 T C 0.633 175.417 174.700 0.139 0.000 1.053 83 T CA 1.296 63.426 62.100 0.051 0.000 1.165 83 T CB -1.093 67.802 68.868 0.045 0.000 0.863 83 T HN 0.748 nan 8.240 nan 0.000 0.427 84 Y N 2.164 122.471 120.300 0.012 0.000 2.970 84 Y HA -0.158 4.392 4.550 -0.000 0.000 0.164 84 Y C -0.004 175.956 175.900 0.101 0.000 1.661 84 Y CA -0.465 57.597 58.100 -0.063 0.000 0.895 84 Y CB -1.261 37.055 38.460 -0.241 0.000 1.437 84 Y HN 0.437 nan 8.280 nan 0.000 0.371 85 Q N 1.919 121.995 119.800 0.460 0.000 2.337 85 Q HA 0.145 4.485 4.340 -0.000 0.000 0.255 85 Q C -0.093 176.170 176.000 0.439 0.000 1.205 85 Q CA 0.192 56.194 55.803 0.332 0.000 0.902 85 Q CB 0.431 29.299 28.738 0.217 0.000 1.433 85 Q HN 0.273 nan 8.270 nan 0.000 0.471 86 V N 6.337 126.427 119.914 0.294 0.000 2.465 86 V HA 0.288 4.408 4.120 -0.000 0.000 0.279 86 V C -1.709 174.444 176.094 0.099 0.000 1.045 86 V CA -1.527 60.917 62.300 0.241 0.000 0.938 86 V CB 1.315 33.181 31.823 0.071 0.000 0.986 86 V HN 0.560 nan 8.190 nan 0.000 0.467 87 P HA 0.400 nan 4.420 nan 0.000 0.276 87 P C -1.016 176.246 177.300 -0.063 0.000 1.252 87 P CA -0.222 62.860 63.100 -0.029 0.000 0.802 87 P CB 2.182 33.841 31.700 -0.069 0.000 1.035 88 V N 0.409 120.263 119.914 -0.099 0.000 2.882 88 V HA 0.177 4.297 4.120 -0.000 0.000 0.295 88 V C -1.160 174.853 176.094 -0.134 0.000 1.273 88 V CA -0.725 61.510 62.300 -0.108 0.000 0.949 88 V CB 2.039 33.843 31.823 -0.031 0.000 1.071 88 V HN 0.356 nan 8.190 nan 0.000 0.432 89 E N 3.953 124.048 120.200 -0.175 0.000 2.292 89 E HA 0.299 4.649 4.350 -0.000 0.000 0.265 89 E C -0.092 176.472 176.600 -0.060 0.000 1.093 89 E CA 0.280 56.602 56.400 -0.129 0.000 0.922 89 E CB 0.968 30.594 29.700 -0.124 0.000 1.001 89 E HN 0.568 nan 8.360 nan 0.000 0.444 90 V N 4.373 124.256 119.914 -0.052 0.000 2.963 90 V HA 0.047 4.167 4.120 -0.000 0.000 0.306 90 V C 1.052 177.136 176.094 -0.016 0.000 1.077 90 V CA 0.086 62.370 62.300 -0.026 0.000 1.124 90 V CB 0.685 32.498 31.823 -0.016 0.000 0.987 90 V HN 0.608 nan 8.190 nan 0.000 0.487 91 R N 4.742 125.235 120.500 -0.012 0.000 2.596 91 R HA 0.313 4.653 4.340 -0.000 0.000 0.267 91 R C -1.418 174.876 176.300 -0.009 0.000 1.026 91 R CA -1.696 54.400 56.100 -0.007 0.000 1.087 91 R CB 0.932 31.229 30.300 -0.004 0.000 1.132 91 R HN 0.487 nan 8.270 nan 0.000 0.531 92 P HA -0.167 nan 4.420 nan 0.000 0.213 92 P C 1.292 178.585 177.300 -0.013 0.000 1.170 92 P CA 1.447 64.544 63.100 -0.005 0.000 0.898 92 P CB 0.009 31.709 31.700 -0.000 0.000 0.787 93 V N 0.916 120.823 119.914 -0.012 0.000 2.370 93 V HA -0.244 3.876 4.120 -0.000 0.000 0.252 93 V C 3.022 179.099 176.094 -0.028 0.000 1.068 93 V CA 2.374 64.665 62.300 -0.016 0.000 1.061 93 V CB -1.483 30.332 31.823 -0.012 0.000 0.656 93 V HN 0.147 nan 8.190 nan 0.000 0.455 94 R N -0.078 120.402 120.500 -0.034 0.000 2.080 94 R HA -0.034 4.306 4.340 -0.000 0.000 0.222 94 R C 2.608 178.857 176.300 -0.085 0.000 1.107 94 R CA 0.729 56.795 56.100 -0.056 0.000 0.980 94 R CB -0.163 30.110 30.300 -0.046 0.000 0.879 94 R HN 0.394 nan 8.270 nan 0.000 0.439 95 R N 0.462 120.926 120.500 -0.060 0.000 2.153 95 R HA -0.168 4.172 4.340 -0.000 0.000 0.252 95 R C 1.867 178.108 176.300 -0.099 0.000 1.158 95 R CA 1.814 57.876 56.100 -0.065 0.000 0.975 95 R CB -0.417 29.873 30.300 -0.016 0.000 0.871 95 R HN 0.393 nan 8.270 nan 0.000 0.450 96 N N 0.167 118.826 118.700 -0.069 0.000 2.250 96 N HA -0.055 4.685 4.740 -0.000 0.000 0.181 96 N C 1.727 177.182 175.510 -0.092 0.000 1.017 96 N CA 1.069 54.087 53.050 -0.054 0.000 0.866 96 N CB -0.176 38.306 38.487 -0.008 0.000 0.985 96 N HN 0.196 nan 8.380 nan 0.000 0.429 97 A N 1.956 124.711 122.820 -0.109 0.000 1.849 97 A HA -0.167 4.153 4.320 -0.000 0.000 0.217 97 A C 2.351 179.782 177.584 -0.254 0.000 1.202 97 A CA 1.462 53.422 52.037 -0.129 0.000 0.629 97 A CB -1.075 17.856 19.000 -0.116 0.000 0.834 97 A HN 0.215 nan 8.150 nan 0.000 0.447 98 L N -0.501 120.460 121.223 -0.437 0.000 2.042 98 L HA -0.175 4.165 4.340 -0.000 0.000 0.210 98 L C 3.001 179.220 176.870 -1.085 0.000 1.076 98 L CA 1.337 55.622 54.840 -0.926 0.000 0.749 98 L CB -0.927 40.401 42.059 -1.218 0.000 0.893 98 L HN 0.443 nan 8.230 nan 0.000 0.432 99 A N 1.528 123.962 122.820 -0.642 0.000 1.848 99 A HA -0.303 4.017 4.320 -0.000 0.000 0.217 99 A C 2.366 179.894 177.584 -0.095 0.000 1.220 99 A CA 2.600 54.482 52.037 -0.258 0.000 0.645 99 A CB -0.871 18.066 19.000 -0.105 0.000 0.842 99 A HN 0.548 nan 8.150 nan 0.000 0.451 100 M N -1.314 118.263 119.600 -0.038 0.000 2.346 100 M HA -0.123 4.357 4.480 -0.000 0.000 0.263 100 M C 2.070 178.441 176.300 0.119 0.000 1.064 100 M CA 2.240 57.621 55.300 0.136 0.000 1.083 100 M CB -0.557 32.254 32.600 0.353 0.000 1.399 100 M HN 0.474 nan 8.290 nan 0.000 0.435 101 R N 0.692 121.159 120.500 -0.055 0.000 2.055 101 R HA -0.116 4.224 4.340 -0.000 0.000 0.228 101 R C 1.977 178.310 176.300 0.055 0.000 1.143 101 R CA 1.988 58.044 56.100 -0.074 0.000 0.945 101 R CB -0.329 29.841 30.300 -0.217 0.000 0.841 101 R HN 0.539 nan 8.270 nan 0.000 0.429 102 W N 1.227 122.541 121.300 0.023 0.000 2.325 102 W HA -0.153 4.507 4.660 -0.000 0.000 0.299 102 W C 2.042 178.565 176.519 0.007 0.000 1.215 102 W CA 0.563 57.914 57.345 0.010 0.000 1.244 102 W CB -0.781 28.684 29.460 0.008 0.000 1.140 102 W HN 0.193 nan 8.180 nan 0.000 0.523 103 I N -0.298 120.414 120.570 0.237 0.000 2.113 103 I HA -0.324 3.846 4.170 -0.000 0.000 0.238 103 I C 2.288 178.469 176.117 0.107 0.000 1.070 103 I CA 1.446 62.835 61.300 0.149 0.000 1.332 103 I CB -1.276 36.804 38.000 0.134 0.000 1.044 103 I HN -0.280 nan 8.210 nan 0.000 0.402 104 V N 0.843 120.805 119.914 0.080 0.000 2.252 104 V HA -0.345 3.775 4.120 -0.000 0.000 0.249 104 V C 2.505 178.606 176.094 0.011 0.000 1.056 104 V CA 2.416 64.711 62.300 -0.009 0.000 1.022 104 V CB -0.781 30.978 31.823 -0.107 0.000 0.641 104 V HN 0.508 nan 8.190 nan 0.000 0.445 105 E N 0.030 120.257 120.200 0.044 0.000 2.204 105 E HA -0.181 4.169 4.350 -0.000 0.000 0.195 105 E C 2.063 178.690 176.600 0.046 0.000 0.990 105 E CA 1.155 57.584 56.400 0.048 0.000 0.821 105 E CB -0.169 29.581 29.700 0.084 0.000 0.750 105 E HN 0.601 nan 8.360 nan 0.000 0.477 106 A N 0.491 123.348 122.820 0.061 0.000 2.072 106 A HA 0.206 4.526 4.320 -0.000 0.000 0.216 106 A C 2.177 179.775 177.584 0.025 0.000 1.156 106 A CA 0.964 53.025 52.037 0.039 0.000 0.701 106 A CB -0.249 18.780 19.000 0.048 0.000 0.816 106 A HN 0.372 nan 8.150 nan 0.000 0.458 107 A N 0.212 123.048 122.820 0.026 0.000 1.835 107 A HA -0.155 4.165 4.320 -0.000 0.000 0.215 107 A C 2.219 179.808 177.584 0.008 0.000 1.199 107 A CA 1.548 53.595 52.037 0.017 0.000 0.615 107 A CB -0.637 18.372 19.000 0.015 0.000 0.838 107 A HN 0.331 nan 8.150 nan 0.000 0.444 108 R N 0.064 120.565 120.500 0.002 0.000 2.174 108 R HA -0.149 4.191 4.340 -0.000 0.000 0.253 108 R C 0.345 176.646 176.300 0.001 0.000 1.165 108 R CA 1.459 57.559 56.100 -0.001 0.000 0.984 108 R CB -0.367 29.931 30.300 -0.004 0.000 0.873 108 R HN 0.245 nan 8.270 nan 0.000 0.456 109 K N 1.109 121.511 120.400 0.003 0.000 2.307 109 K HA 0.076 4.396 4.320 -0.000 0.000 0.240 109 K C 0.233 176.833 176.600 -0.000 0.000 1.214 109 K CA 0.121 56.409 56.287 0.001 0.000 1.149 109 K CB -0.034 32.466 32.500 -0.000 0.000 1.668 109 K HN 0.139 nan 8.250 nan 0.000 0.314 110 R N -0.910 119.591 120.500 0.000 0.000 2.637 110 R HA 0.085 4.425 4.340 -0.000 0.000 0.262 110 R C 0.841 177.141 176.300 -0.000 0.000 0.959 110 R CA 0.556 56.656 56.100 -0.000 0.000 1.061 110 R CB 0.718 31.019 30.300 0.002 0.000 1.610 110 R HN 0.604 nan 8.270 nan 0.000 0.548 111 G N 1.875 110.675 108.800 0.000 0.000 2.220 111 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.269 111 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.269 111 G C -0.008 174.893 174.900 0.002 0.000 0.977 111 G CA 0.890 45.990 45.100 0.000 0.000 0.634 111 G HN 0.307 nan 8.290 nan 0.000 0.539 112 D N 0.595 120.997 120.400 0.003 0.000 2.312 112 D HA 0.374 5.014 4.640 -0.000 0.000 0.244 112 D C 1.576 177.879 176.300 0.006 0.000 1.328 112 D CA 0.016 54.019 54.000 0.005 0.000 0.965 112 D CB 0.467 41.271 40.800 0.007 0.000 1.140 112 D HN 0.161 nan 8.370 nan 0.000 0.523 113 K N -0.047 120.358 120.400 0.008 0.000 3.098 113 K HA 0.164 4.484 4.320 -0.000 0.000 0.297 113 K C 0.659 177.264 176.600 0.010 0.000 1.088 113 K CA -0.197 56.095 56.287 0.009 0.000 1.451 113 K CB -0.752 31.754 32.500 0.011 0.000 1.804 113 K HN 0.261 nan 8.250 nan 0.000 0.594 114 S N 1.536 117.244 115.700 0.012 0.000 2.549 114 S HA -0.100 4.370 4.470 -0.000 0.000 0.278 114 S C 1.461 176.069 174.600 0.013 0.000 1.344 114 S CA -0.250 57.958 58.200 0.013 0.000 1.025 114 S CB 0.207 63.418 63.200 0.018 0.000 0.851 114 S HN 0.338 nan 8.310 nan 0.000 0.530 115 M N 2.378 121.984 119.600 0.010 0.000 2.110 115 M HA -0.221 4.259 4.480 -0.000 0.000 0.257 115 M C 2.298 178.608 176.300 0.016 0.000 1.071 115 M CA 2.454 57.758 55.300 0.006 0.000 1.096 115 M CB -2.010 30.588 32.600 -0.004 0.000 1.300 115 M HN 0.880 nan 8.290 nan 0.000 0.411 116 A N 0.089 122.924 122.820 0.025 0.000 1.915 116 A HA -0.259 4.061 4.320 -0.000 0.000 0.220 116 A C 2.360 179.967 177.584 0.038 0.000 1.198 116 A CA 2.153 54.215 52.037 0.041 0.000 0.647 116 A CB -1.243 17.788 19.000 0.051 0.000 0.825 116 A HN 0.615 nan 8.150 nan 0.000 0.456 117 L N -1.261 119.980 121.223 0.030 0.000 2.017 117 L HA -0.207 4.133 4.340 -0.000 0.000 0.208 117 L C 2.953 179.836 176.870 0.021 0.000 1.073 117 L CA 1.536 56.391 54.840 0.025 0.000 0.745 117 L CB -0.316 41.755 42.059 0.020 0.000 0.894 117 L HN 0.417 nan 8.230 nan 0.000 0.432 118 R N -0.680 119.831 120.500 0.017 0.000 2.070 118 R HA -0.223 4.117 4.340 -0.000 0.000 0.233 118 R C 2.142 178.453 176.300 0.019 0.000 1.137 118 R CA 1.702 57.810 56.100 0.014 0.000 0.945 118 R CB -0.701 29.605 30.300 0.009 0.000 0.845 118 R HN 0.254 nan 8.270 nan 0.000 0.430 119 L N 0.949 122.189 121.223 0.027 0.000 1.989 119 L HA -0.145 4.195 4.340 -0.000 0.000 0.211 119 L C 2.318 179.212 176.870 0.039 0.000 1.071 119 L CA 2.161 57.028 54.840 0.045 0.000 0.749 119 L CB -0.871 41.230 42.059 0.071 0.000 0.890 119 L HN 0.162 nan 8.230 nan 0.000 0.431 120 A N -0.123 122.720 122.820 0.039 0.000 1.859 120 A HA -0.359 3.961 4.320 -0.000 0.000 0.218 120 A C 2.141 179.732 177.584 0.011 0.000 1.209 120 A CA 2.614 54.668 52.037 0.028 0.000 0.639 120 A CB -1.392 17.629 19.000 0.035 0.000 0.835 120 A HN 0.743 nan 8.150 nan 0.000 0.450 121 N N -0.985 117.722 118.700 0.012 0.000 2.060 121 N HA -0.253 4.487 4.740 -0.000 0.000 0.195 121 N C 1.897 177.406 175.510 -0.003 0.000 1.028 121 N CA 1.569 54.622 53.050 0.005 0.000 0.861 121 N CB -0.187 38.304 38.487 0.006 0.000 1.029 121 N HN 0.628 nan 8.380 nan 0.000 0.428 122 E N 1.318 121.518 120.200 -0.000 0.000 2.110 122 E HA -0.067 4.283 4.350 -0.000 0.000 0.193 122 E C 1.812 178.398 176.600 -0.024 0.000 0.988 122 E CA 0.825 57.222 56.400 -0.005 0.000 0.804 122 E CB -0.169 29.535 29.700 0.007 0.000 0.745 122 E HN 0.332 nan 8.360 nan 0.000 0.458 123 L N 0.113 121.315 121.223 -0.034 0.000 2.362 123 L HA -0.031 4.309 4.340 -0.000 0.000 0.219 123 L C 1.201 178.035 176.870 -0.061 0.000 1.134 123 L CA 0.596 55.389 54.840 -0.080 0.000 0.807 123 L CB -0.079 41.921 42.059 -0.098 0.000 0.927 123 L HN -0.041 nan 8.230 nan 0.000 0.447 124 S N 0.110 115.791 115.700 -0.032 0.000 3.227 124 S HA 0.049 4.519 4.470 -0.000 0.000 0.249 124 S C -0.567 174.019 174.600 -0.024 0.000 1.322 124 S CA 0.127 58.314 58.200 -0.022 0.000 1.253 124 S CB -0.596 62.599 63.200 -0.010 0.000 1.076 124 S HN 0.264 nan 8.310 nan 0.000 0.471 125 D N 0.700 121.080 120.400 -0.034 0.000 2.389 125 D HA 0.609 5.249 4.640 -0.000 0.000 0.256 125 D C 0.384 176.663 176.300 -0.035 0.000 1.239 125 D CA -0.300 53.682 54.000 -0.030 0.000 0.925 125 D CB 1.286 42.068 40.800 -0.029 0.000 1.145 125 D HN 0.219 nan 8.370 nan 0.000 0.542 126 A N 1.029 123.833 122.820 -0.027 0.000 1.704 126 A HA 0.489 4.809 4.320 -0.000 0.000 0.205 126 A C 1.779 179.352 177.584 -0.018 0.000 1.837 126 A CA 0.564 52.586 52.037 -0.025 0.000 1.364 126 A CB -0.351 18.635 19.000 -0.023 0.000 1.377 126 A HN 0.410 nan 8.150 nan 0.000 0.390 127 A N 0.431 123.242 122.820 -0.015 0.000 2.125 127 A HA 0.064 4.384 4.320 -0.000 0.000 0.219 127 A C 1.549 179.125 177.584 -0.014 0.000 1.156 127 A CA 2.221 54.251 52.037 -0.012 0.000 0.671 127 A CB -0.234 18.761 19.000 -0.009 0.000 0.794 127 A HN 0.680 nan 8.150 nan 0.000 0.459 128 E N -3.110 117.079 120.200 -0.018 0.000 2.090 128 E HA 0.025 4.375 4.350 -0.000 0.000 0.208 128 E C -0.268 176.317 176.600 -0.025 0.000 1.032 128 E CA 0.269 56.656 56.400 -0.020 0.000 1.430 128 E CB -0.955 28.734 29.700 -0.018 0.000 3.680 128 E HN 0.336 nan 8.360 nan 0.000 1.007 129 N N 1.647 120.333 118.700 -0.024 0.000 4.654 129 N HA -0.174 4.566 4.740 -0.000 0.000 0.343 129 N C -0.419 175.075 175.510 -0.027 0.000 1.678 129 N CA 1.847 54.881 53.050 -0.026 0.000 2.945 129 N CB -0.324 38.146 38.487 -0.028 0.000 0.396 129 N HN 0.484 nan 8.380 nan 0.000 0.828 130 K N -1.970 118.414 120.400 -0.027 0.000 2.664 130 K HA 0.263 4.583 4.320 -0.000 0.000 0.151 130 K C 0.232 176.815 176.600 -0.029 0.000 1.259 130 K CA -0.095 56.175 56.287 -0.029 0.000 1.140 130 K CB -0.253 32.232 32.500 -0.025 0.000 1.054 130 K HN 0.520 nan 8.250 nan 0.000 0.463 131 G N 0.775 109.558 108.800 -0.027 0.000 2.511 131 G HA2 0.301 4.261 3.960 -0.000 0.000 0.316 131 G HA3 0.301 4.261 3.960 -0.000 0.000 0.316 131 G C 1.014 175.894 174.900 -0.034 0.000 1.210 131 G CA -0.000 45.085 45.100 -0.024 0.000 0.969 131 G HN 0.132 nan 8.290 nan 0.000 0.492 132 T N -2.317 112.218 114.554 -0.032 0.000 2.897 132 T HA -0.081 4.269 4.350 -0.000 0.000 0.271 132 T C 2.425 177.088 174.700 -0.061 0.000 1.084 132 T CA 1.718 63.789 62.100 -0.049 0.000 1.123 132 T CB -0.269 68.577 68.868 -0.038 0.000 0.865 132 T HN 0.685 nan 8.240 nan 0.000 0.496 133 A N 1.199 124.009 122.820 -0.017 0.000 1.940 133 A HA 0.046 4.366 4.320 -0.000 0.000 0.219 133 A C 2.566 180.143 177.584 -0.012 0.000 1.176 133 A CA 1.687 53.742 52.037 0.031 0.000 0.631 133 A CB -0.900 18.141 19.000 0.068 0.000 0.814 133 A HN 0.478 nan 8.150 nan 0.000 0.446 134 V N 0.106 119.996 119.914 -0.040 0.000 2.649 134 V HA -0.160 3.960 4.120 -0.000 0.000 0.248 134 V C 2.362 178.380 176.094 -0.127 0.000 1.054 134 V CA 1.819 64.082 62.300 -0.062 0.000 1.073 134 V CB -0.667 31.126 31.823 -0.049 0.000 0.699 134 V HN 0.685 nan 8.190 nan 0.000 0.463 135 K N 0.754 121.075 120.400 -0.132 0.000 2.044 135 K HA -0.262 4.058 4.320 -0.000 0.000 0.210 135 K C 2.151 178.610 176.600 -0.236 0.000 1.049 135 K CA 1.598 57.795 56.287 -0.150 0.000 0.927 135 K CB -0.047 32.378 32.500 -0.125 0.000 0.713 135 K HN 0.294 nan 8.250 nan 0.000 0.443 136 K N 0.434 120.605 120.400 -0.383 0.000 2.155 136 K HA -0.085 4.235 4.320 -0.000 0.000 0.203 136 K C 2.191 178.362 176.600 -0.715 0.000 1.052 136 K CA 0.651 56.541 56.287 -0.661 0.000 0.948 136 K CB -0.226 31.568 32.500 -1.177 0.000 0.728 136 K HN 0.162 nan 8.250 nan 0.000 0.448 137 R N 1.914 122.101 120.500 -0.521 0.000 2.073 137 R HA -0.059 4.281 4.340 -0.000 0.000 0.229 137 R C 1.735 177.997 176.300 -0.064 0.000 1.120 137 R CA 1.293 57.269 56.100 -0.207 0.000 0.967 137 R CB 0.090 30.388 30.300 -0.004 0.000 0.862 137 R HN 0.361 nan 8.270 nan 0.000 0.436 138 E N 0.219 120.344 120.200 -0.125 0.000 2.046 138 E HA -0.164 4.186 4.350 -0.000 0.000 0.190 138 E C 1.668 178.248 176.600 -0.033 0.000 0.982 138 E CA 0.940 57.285 56.400 -0.091 0.000 0.800 138 E CB -0.212 29.430 29.700 -0.097 0.000 0.756 138 E HN 0.311 nan 8.360 nan 0.000 0.449 139 D N 1.061 121.409 120.400 -0.086 0.000 2.116 139 D HA -0.162 4.478 4.640 -0.000 0.000 0.193 139 D C 2.103 178.382 176.300 -0.036 0.000 0.998 139 D CA 1.072 55.026 54.000 -0.076 0.000 0.836 139 D CB 0.045 40.768 40.800 -0.128 0.000 0.951 139 D HN -0.015 nan 8.370 nan 0.000 0.449 140 V N 0.579 120.471 119.914 -0.037 0.000 2.282 140 V HA -0.272 3.848 4.120 -0.000 0.000 0.249 140 V C 2.318 178.421 176.094 0.015 0.000 1.057 140 V CA 2.166 64.467 62.300 0.002 0.000 1.032 140 V CB -0.827 31.024 31.823 0.047 0.000 0.645 140 V HN 0.299 nan 8.190 nan 0.000 0.447 141 H N -0.540 118.509 119.070 -0.035 0.000 2.456 141 H HA -0.088 4.468 4.556 -0.000 0.000 0.296 141 H C 2.371 177.676 175.328 -0.039 0.000 1.079 141 H CA 1.643 57.675 56.048 -0.027 0.000 1.322 141 H CB -0.223 29.526 29.762 -0.022 0.000 1.388 141 H HN 0.270 nan 8.280 nan 0.000 0.538 142 R N -0.021 120.521 120.500 0.071 0.000 2.081 142 R HA -0.172 4.168 4.340 -0.000 0.000 0.235 142 R C 2.004 178.295 176.300 -0.015 0.000 1.131 142 R CA 1.544 57.652 56.100 0.013 0.000 0.960 142 R CB -0.153 30.141 30.300 -0.009 0.000 0.856 142 R HN 0.233 nan 8.270 nan 0.000 0.436 143 M N 1.043 120.630 119.600 -0.022 0.000 2.082 143 M HA -0.094 4.386 4.480 -0.000 0.000 0.258 143 M C 0.821 177.088 176.300 -0.055 0.000 1.071 143 M CA 1.860 57.139 55.300 -0.036 0.000 1.103 143 M CB -0.494 32.090 32.600 -0.028 0.000 1.307 143 M HN 0.203 nan 8.290 nan 0.000 0.409 144 A N -0.709 122.072 122.820 -0.064 0.000 2.366 144 A HA 0.302 4.622 4.320 -0.000 0.000 0.250 144 A C 0.969 178.512 177.584 -0.068 0.000 1.099 144 A CA 0.425 52.412 52.037 -0.084 0.000 0.794 144 A CB 0.018 18.945 19.000 -0.121 0.000 1.056 144 A HN 0.637 nan 8.150 nan 0.000 0.499 145 E N -2.032 118.122 120.200 -0.075 0.000 4.586 145 E HA -0.295 4.055 4.350 -0.000 0.000 0.271 145 E C 0.975 177.531 176.600 -0.075 0.000 0.767 145 E CA 2.660 59.025 56.400 -0.058 0.000 1.491 145 E CB -1.676 28.008 29.700 -0.027 0.000 1.758 145 E HN 1.218 nan 8.360 nan 0.000 0.398 146 A N -0.783 121.985 122.820 -0.088 0.000 2.348 146 A HA 0.295 4.615 4.320 -0.000 0.000 0.224 146 A C 1.191 178.669 177.584 -0.176 0.000 1.227 146 A CA 0.591 52.567 52.037 -0.102 0.000 0.885 146 A CB 0.255 19.212 19.000 -0.072 0.000 0.933 146 A HN 0.261 nan 8.150 nan 0.000 0.506 147 N N -1.433 117.134 118.700 -0.223 0.000 1.952 147 N HA 0.013 4.753 4.740 -0.000 0.000 0.228 147 N C 0.943 176.222 175.510 -0.385 0.000 1.398 147 N CA 0.117 52.916 53.050 -0.420 0.000 0.817 147 N CB 0.225 38.545 38.487 -0.277 0.000 1.101 147 N HN 0.449 nan 8.380 nan 0.000 0.498 148 K N 1.788 122.074 120.400 -0.190 0.000 2.585 148 K HA 0.088 4.408 4.320 -0.000 0.000 0.194 148 K C 1.519 178.082 176.600 -0.061 0.000 1.037 148 K CA 0.734 56.963 56.287 -0.098 0.000 0.964 148 K CB 0.080 32.538 32.500 -0.069 0.000 0.787 148 K HN 0.110 nan 8.250 nan 0.000 0.488 149 A N 0.020 122.752 122.820 -0.147 0.000 2.168 149 A HA -0.023 4.297 4.320 -0.000 0.000 0.215 149 A C 1.526 179.207 177.584 0.162 0.000 1.152 149 A CA 0.672 52.687 52.037 -0.036 0.000 0.716 149 A CB -0.484 18.456 19.000 -0.099 0.000 0.794 149 A HN 0.428 nan 8.150 nan 0.000 0.465 150 F N -0.642 119.341 119.950 0.054 0.000 2.416 150 F HA 0.335 4.862 4.527 -0.000 0.000 0.296 150 F C 1.502 177.286 175.800 -0.028 0.000 1.099 150 F CA 0.160 58.184 58.000 0.040 0.000 1.427 150 F CB -0.046 38.967 39.000 0.022 0.000 1.079 150 F HN 0.380 nan 8.300 nan 0.000 0.536 151 A N 1.021 123.919 122.820 0.131 0.000 5.100 151 A HA -0.298 4.022 4.320 -0.000 0.000 0.533 151 A C 0.674 178.076 177.584 -0.303 0.000 1.142 151 A CA 0.824 52.865 52.037 0.008 0.000 0.463 151 A CB -1.216 17.857 19.000 0.121 0.000 3.021 151 A HN 0.677 nan 8.150 nan 0.000 0.487 152 H N -1.342 117.415 119.070 -0.523 0.000 3.255 152 H HA 0.421 4.977 4.556 -0.000 0.000 0.256 152 H C 0.497 175.441 175.328 -0.639 0.000 1.049 152 H CA 1.051 56.727 56.048 -0.621 0.000 1.202 152 H CB -0.358 29.256 29.762 -0.246 0.000 1.497 152 H HN 1.615 nan 8.280 nan 0.000 0.503 153 Y N 0.000 120.034 120.300 -0.443 0.000 2.660 153 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 153 Y CA 0.000 57.861 58.100 -0.398 0.000 1.940 153 Y CB 0.000 38.345 38.460 -0.191 0.000 1.050 153 Y HN 0.000 nan 8.280 nan 0.000 0.758