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 2p6t_1_C DATA FIRST_RESID 5 DATA SEQUENCE TLDKTDIKIL QVLQENGRLT NVELSERVAL SPSPCLRRLK QLEDAGIVRQ DATA SEQUENCE YAALLSPESV NLGLQAFIRV SIRKAKDARE DFAASVRKWP EVLSCFALTG DATA SEQUENCE ETDYLLQAFF TDXNAFSHFV LDTLLSHHGV QDAQSSFVLK EIKHTTSLPL DATA SEQUENCE NHLL 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 5 T HA 0.000 nan 4.350 nan 0.000 0.228 5 T C 0.000 174.696 174.700 -0.007 0.000 1.109 5 T CA 0.000 62.098 62.100 -0.003 0.000 1.349 5 T CB 0.000 68.867 68.868 -0.001 0.000 0.612 6 L N 2.719 123.936 121.223 -0.010 0.000 3.330 6 L HA -0.065 4.275 4.340 -0.000 0.000 0.507 6 L C -0.002 176.855 176.870 -0.022 0.000 1.310 6 L CA 0.986 55.816 54.840 -0.017 0.000 0.906 6 L CB -1.097 40.950 42.059 -0.019 0.000 1.811 6 L HN 0.801 nan 8.230 nan 0.000 0.791 7 D N -1.281 119.109 120.400 -0.017 0.000 2.447 7 D HA 0.168 4.808 4.640 -0.000 0.000 0.265 7 D C 1.184 177.470 176.300 -0.023 0.000 1.250 7 D CA 0.057 54.046 54.000 -0.018 0.000 1.046 7 D CB 0.428 41.221 40.800 -0.012 0.000 1.095 7 D HN 0.157 nan 8.370 nan 0.000 0.555 8 K N -0.731 119.656 120.400 -0.022 0.000 2.103 8 K HA -0.157 4.163 4.320 -0.000 0.000 0.207 8 K C 1.674 178.262 176.600 -0.021 0.000 1.048 8 K CA 1.704 57.977 56.287 -0.024 0.000 0.930 8 K CB -0.687 31.802 32.500 -0.019 0.000 0.716 8 K HN 0.599 nan 8.250 nan 0.000 0.444 9 T N 1.527 116.073 114.554 -0.014 0.000 2.674 9 T HA -0.120 4.230 4.350 -0.000 0.000 0.265 9 T C 1.405 176.098 174.700 -0.011 0.000 1.039 9 T CA 1.422 63.515 62.100 -0.010 0.000 1.150 9 T CB -0.401 68.464 68.868 -0.006 0.000 0.864 9 T HN 0.264 nan 8.240 nan 0.000 0.427 10 D N 1.092 121.484 120.400 -0.012 0.000 2.190 10 D HA -0.070 4.570 4.640 -0.000 0.000 0.200 10 D C 1.997 178.286 176.300 -0.018 0.000 0.992 10 D CA 0.828 54.822 54.000 -0.011 0.000 0.854 10 D CB -0.247 40.545 40.800 -0.012 0.000 0.936 10 D HN 0.428 nan 8.370 nan 0.000 0.462 11 I N 0.256 120.809 120.570 -0.028 0.000 2.286 11 I HA -0.194 3.975 4.170 -0.000 0.000 0.245 11 I C 2.281 178.382 176.117 -0.026 0.000 1.104 11 I CA 0.638 61.915 61.300 -0.038 0.000 1.397 11 I CB -0.153 37.813 38.000 -0.057 0.000 1.072 11 I HN -0.139 nan 8.210 nan 0.000 0.417 12 K N 1.805 122.194 120.400 -0.019 0.000 2.209 12 K HA -0.082 4.238 4.320 -0.000 0.000 0.204 12 K C 1.779 178.377 176.600 -0.004 0.000 1.048 12 K CA 1.298 57.578 56.287 -0.011 0.000 0.940 12 K CB -0.307 32.188 32.500 -0.008 0.000 0.729 12 K HN 0.300 nan 8.250 nan 0.000 0.451 13 I N -0.034 120.535 120.570 -0.002 0.000 2.163 13 I HA -0.284 3.886 4.170 -0.000 0.000 0.240 13 I C 1.998 178.120 176.117 0.008 0.000 1.081 13 I CA 1.143 62.448 61.300 0.009 0.000 1.353 13 I CB -0.293 37.715 38.000 0.013 0.000 1.054 13 I HN 0.077 nan 8.210 nan 0.000 0.407 14 L N 0.109 121.329 121.223 -0.005 0.000 2.046 14 L HA -0.232 4.107 4.340 -0.000 0.000 0.208 14 L C 2.723 179.584 176.870 -0.015 0.000 1.077 14 L CA 1.407 56.238 54.840 -0.016 0.000 0.747 14 L CB -0.664 41.379 42.059 -0.027 0.000 0.896 14 L HN 0.325 nan 8.230 nan 0.000 0.432 15 Q N -0.520 119.273 119.800 -0.013 0.000 2.050 15 Q HA -0.190 4.150 4.340 -0.000 0.000 0.202 15 Q C 2.390 178.390 176.000 -0.001 0.000 0.980 15 Q CA 1.671 57.468 55.803 -0.009 0.000 0.840 15 Q CB -0.304 28.428 28.738 -0.010 0.000 0.898 15 Q HN 0.356 nan 8.270 nan 0.000 0.424 16 V N 1.283 121.199 119.914 0.005 0.000 2.295 16 V HA -0.256 3.864 4.120 -0.000 0.000 0.246 16 V C 2.222 178.330 176.094 0.023 0.000 1.049 16 V CA 1.569 63.877 62.300 0.013 0.000 1.024 16 V CB -0.495 31.337 31.823 0.016 0.000 0.648 16 V HN 0.352 nan 8.190 nan 0.000 0.447 17 L N -0.764 120.477 121.223 0.030 0.000 2.156 17 L HA -0.178 4.161 4.340 -0.000 0.000 0.208 17 L C 2.609 179.496 176.870 0.028 0.000 1.095 17 L CA 1.303 56.177 54.840 0.057 0.000 0.770 17 L CB -0.522 41.587 42.059 0.083 0.000 0.914 17 L HN 0.391 nan 8.230 nan 0.000 0.439 18 Q N -0.372 119.424 119.800 -0.007 0.000 2.226 18 Q HA -0.181 4.158 4.340 -0.000 0.000 0.204 18 Q C 1.907 177.904 176.000 -0.005 0.000 0.975 18 Q CA 1.155 56.944 55.803 -0.024 0.000 0.866 18 Q CB 0.224 28.943 28.738 -0.031 0.000 0.915 18 Q HN 0.546 nan 8.270 nan 0.000 0.440 19 E N -0.002 120.203 120.200 0.008 0.000 2.099 19 E HA 0.026 4.376 4.350 -0.000 0.000 0.191 19 E C 0.413 177.028 176.600 0.025 0.000 0.962 19 E CA 0.458 56.865 56.400 0.012 0.000 0.826 19 E CB 0.151 29.857 29.700 0.010 0.000 0.788 19 E HN 0.320 nan 8.360 nan 0.000 0.461 20 N N 1.427 120.148 118.700 0.035 0.000 3.114 20 N HA 0.140 4.880 4.740 -0.000 0.000 0.289 20 N C 0.833 176.388 175.510 0.074 0.000 1.519 20 N CA 0.006 53.083 53.050 0.044 0.000 1.026 20 N CB 1.244 39.751 38.487 0.034 0.000 1.306 20 N HN 0.088 nan 8.380 nan 0.000 0.495 21 G N 0.621 109.481 108.800 0.100 0.000 2.499 21 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.221 21 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.221 21 G C 1.225 176.226 174.900 0.169 0.000 1.109 21 G CA 0.486 45.709 45.100 0.205 0.000 0.749 21 G HN 0.331 nan 8.290 nan 0.000 0.568 22 R N -0.003 120.541 120.500 0.074 0.000 3.179 22 R HA 0.332 4.672 4.340 -0.000 0.000 0.317 22 R C -0.301 176.004 176.300 0.007 0.000 1.331 22 R CA -0.369 55.739 56.100 0.014 0.000 1.184 22 R CB -0.145 30.159 30.300 0.007 0.000 1.408 22 R HN 0.202 nan 8.270 nan 0.000 0.598 23 L N 1.653 122.890 121.223 0.023 0.000 2.331 23 L HA 0.129 4.469 4.340 -0.000 0.000 0.278 23 L C 0.624 177.493 176.870 -0.002 0.000 1.106 23 L CA 0.161 55.011 54.840 0.016 0.000 0.824 23 L CB 1.531 43.609 42.059 0.032 0.000 1.142 23 L HN 0.194 nan 8.230 nan 0.000 0.443 24 T N 1.761 116.312 114.554 -0.005 0.000 2.902 24 T HA -0.068 4.282 4.350 -0.000 0.000 0.301 24 T C 1.159 175.854 174.700 -0.007 0.000 1.012 24 T CA -0.023 62.070 62.100 -0.012 0.000 1.151 24 T CB 0.438 69.300 68.868 -0.010 0.000 0.946 24 T HN 0.769 nan 8.240 nan 0.000 0.542 25 N N 2.902 121.595 118.700 -0.013 0.000 2.132 25 N HA -0.151 4.589 4.740 -0.000 0.000 0.191 25 N C 1.663 177.172 175.510 -0.002 0.000 1.015 25 N CA 1.986 55.033 53.050 -0.006 0.000 0.864 25 N CB -0.405 38.075 38.487 -0.011 0.000 1.006 25 N HN 0.581 nan 8.380 nan 0.000 0.430 26 V N 0.439 120.351 119.914 -0.005 0.000 2.255 26 V HA -0.231 3.889 4.120 -0.000 0.000 0.247 26 V C 2.108 178.202 176.094 -0.000 0.000 1.051 26 V CA 2.018 64.316 62.300 -0.003 0.000 1.018 26 V CB -0.759 31.061 31.823 -0.004 0.000 0.641 26 V HN 0.389 nan 8.190 nan 0.000 0.445 27 E N 0.031 120.231 120.200 0.001 0.000 2.015 27 E HA -0.220 4.130 4.350 -0.000 0.000 0.191 27 E C 2.199 178.803 176.600 0.006 0.000 0.991 27 E CA 1.374 57.776 56.400 0.003 0.000 0.802 27 E CB -0.373 29.329 29.700 0.004 0.000 0.759 27 E HN 0.371 nan 8.360 nan 0.000 0.447 28 L N 1.776 123.004 121.223 0.009 0.000 1.997 28 L HA -0.262 4.077 4.340 -0.000 0.000 0.216 28 L C 2.437 179.313 176.870 0.010 0.000 1.074 28 L CA 2.513 57.361 54.840 0.013 0.000 0.763 28 L CB -0.878 41.193 42.059 0.020 0.000 0.890 28 L HN 0.134 nan 8.230 nan 0.000 0.434 29 S N -1.714 113.991 115.700 0.007 0.000 2.440 29 S HA -0.248 4.222 4.470 -0.000 0.000 0.238 29 S C 1.867 176.469 174.600 0.004 0.000 1.010 29 S CA 1.265 59.468 58.200 0.005 0.000 0.972 29 S CB -0.673 62.529 63.200 0.003 0.000 0.774 29 S HN 0.737 nan 8.310 nan 0.000 0.501 30 E N 1.760 121.963 120.200 0.004 0.000 2.051 30 E HA -0.074 4.275 4.350 -0.000 0.000 0.189 30 E C 2.150 178.752 176.600 0.003 0.000 0.979 30 E CA 0.366 56.768 56.400 0.003 0.000 0.803 30 E CB -0.106 29.595 29.700 0.003 0.000 0.761 30 E HN 0.541 nan 8.360 nan 0.000 0.451 31 R N 0.532 121.035 120.500 0.005 0.000 2.293 31 R HA -0.077 4.263 4.340 -0.000 0.000 0.219 31 R C 2.213 178.516 176.300 0.004 0.000 1.091 31 R CA 1.174 57.277 56.100 0.005 0.000 1.004 31 R CB -0.141 30.163 30.300 0.007 0.000 0.865 31 R HN 0.255 nan 8.270 nan 0.000 0.469 32 V N -3.247 116.670 119.914 0.004 0.000 3.578 32 V HA 0.486 4.605 4.120 -0.000 0.000 0.290 32 V C 0.639 176.734 176.094 0.001 0.000 1.376 32 V CA 0.197 62.499 62.300 0.002 0.000 1.083 32 V CB 0.229 32.055 31.823 0.004 0.000 0.911 32 V HN 0.162 nan 8.190 nan 0.000 0.433 33 A N 0.368 123.188 122.820 0.001 0.000 2.360 33 A HA -0.113 4.207 4.320 -0.000 0.000 0.289 33 A C -0.393 177.191 177.584 0.001 0.000 1.437 33 A CA 1.368 53.405 52.037 0.001 0.000 0.734 33 A CB -2.118 16.881 19.000 -0.000 0.000 1.145 33 A HN 0.762 nan 8.150 nan 0.000 0.374 34 L N 0.063 121.287 121.223 0.001 0.000 2.359 34 L HA 0.643 4.982 4.340 -0.000 0.000 0.256 34 L C 0.721 177.591 176.870 0.001 0.000 1.026 34 L CA -0.840 54.001 54.840 0.001 0.000 0.828 34 L CB 2.309 44.369 42.059 0.002 0.000 1.406 34 L HN 0.466 nan 8.230 nan 0.000 0.413 35 S N 0.989 116.690 115.700 0.001 0.000 2.617 35 S HA 0.202 4.671 4.470 -0.000 0.000 0.269 35 S C -1.853 172.748 174.600 0.001 0.000 1.292 35 S CA -0.986 57.215 58.200 0.000 0.000 1.010 35 S CB 1.323 64.523 63.200 0.000 0.000 0.944 35 S HN 0.425 nan 8.310 nan 0.000 0.536 36 P HA -0.124 nan 4.420 nan 0.000 0.215 36 P C 1.675 178.975 177.300 -0.000 0.000 1.157 36 P CA 1.051 64.151 63.100 -0.000 0.000 0.874 36 P CB 0.049 31.748 31.700 -0.002 0.000 0.790 37 S N -0.805 114.895 115.700 -0.001 0.000 2.355 37 S HA -0.044 4.426 4.470 -0.000 0.000 0.222 37 S C -0.638 173.963 174.600 0.001 0.000 1.031 37 S CA 1.612 59.812 58.200 -0.000 0.000 0.993 37 S CB -1.898 61.301 63.200 -0.001 0.000 0.859 37 S HN 0.103 nan 8.310 nan 0.000 0.453 38 P HA 0.083 nan 4.420 nan 0.000 0.225 38 P C 1.704 179.007 177.300 0.004 0.000 1.156 38 P CA 0.425 63.526 63.100 0.002 0.000 0.787 38 P CB -0.259 31.442 31.700 0.002 0.000 0.802 39 C N -0.771 118.532 119.300 0.004 0.000 2.453 39 C HA -0.055 4.405 4.460 -0.000 0.000 0.277 39 C C 2.460 177.456 174.990 0.010 0.000 1.262 39 C CA 0.457 59.479 59.018 0.007 0.000 1.718 39 C CB -1.743 26.001 27.740 0.006 0.000 2.031 39 C HN 0.119 nan 8.230 nan 0.000 0.480 40 L N 0.680 121.907 121.223 0.007 0.000 2.265 40 L HA -0.115 4.225 4.340 -0.000 0.000 0.215 40 L C 2.881 179.757 176.870 0.009 0.000 1.117 40 L CA 1.523 56.367 54.840 0.006 0.000 0.782 40 L CB -0.622 41.437 42.059 0.000 0.000 0.914 40 L HN 0.433 nan 8.230 nan 0.000 0.441 41 R N -0.359 120.145 120.500 0.008 0.000 2.062 41 R HA -0.150 4.190 4.340 -0.000 0.000 0.229 41 R C 2.360 178.667 176.300 0.011 0.000 1.128 41 R CA 1.272 57.377 56.100 0.008 0.000 0.960 41 R CB -0.053 30.250 30.300 0.005 0.000 0.855 41 R HN 0.273 nan 8.270 nan 0.000 0.432 42 R N 0.430 120.938 120.500 0.012 0.000 2.057 42 R HA -0.055 4.285 4.340 -0.000 0.000 0.229 42 R C 2.448 178.760 176.300 0.021 0.000 1.136 42 R CA 1.364 57.472 56.100 0.013 0.000 0.952 42 R CB -0.544 29.762 30.300 0.010 0.000 0.848 42 R HN 0.238 nan 8.270 nan 0.000 0.430 43 L N 1.325 122.566 121.223 0.029 0.000 1.990 43 L HA -0.307 4.033 4.340 -0.000 0.000 0.213 43 L C 2.388 179.290 176.870 0.054 0.000 1.072 43 L CA 1.789 56.659 54.840 0.050 0.000 0.755 43 L CB -0.300 41.798 42.059 0.065 0.000 0.889 43 L HN 0.090 nan 8.230 nan 0.000 0.432 44 K N 0.114 120.539 120.400 0.041 0.000 2.015 44 K HA -0.296 4.024 4.320 -0.000 0.000 0.220 44 K C 2.014 178.634 176.600 0.034 0.000 1.055 44 K CA 2.342 58.651 56.287 0.037 0.000 0.951 44 K CB -0.387 32.126 32.500 0.022 0.000 0.725 44 K HN 0.460 nan 8.250 nan 0.000 0.449 45 Q N -0.066 119.748 119.800 0.024 0.000 2.124 45 Q HA -0.138 4.202 4.340 -0.000 0.000 0.202 45 Q C 2.307 178.318 176.000 0.018 0.000 0.977 45 Q CA 1.581 57.395 55.803 0.018 0.000 0.850 45 Q CB -0.207 28.538 28.738 0.012 0.000 0.901 45 Q HN 0.354 nan 8.270 nan 0.000 0.429 46 L N 0.901 122.137 121.223 0.021 0.000 2.127 46 L HA -0.226 4.114 4.340 -0.000 0.000 0.211 46 L C 2.381 179.262 176.870 0.018 0.000 1.089 46 L CA 1.562 56.411 54.840 0.016 0.000 0.757 46 L CB -0.297 41.771 42.059 0.016 0.000 0.899 46 L HN 0.400 nan 8.230 nan 0.000 0.434 47 E N -1.711 118.513 120.200 0.039 0.000 2.340 47 E HA -0.112 4.238 4.350 -0.000 0.000 0.194 47 E C 1.091 177.714 176.600 0.037 0.000 0.996 47 E CA 0.441 56.869 56.400 0.047 0.000 0.869 47 E CB -0.057 29.712 29.700 0.114 0.000 0.835 47 E HN 0.309 nan 8.360 nan 0.000 0.493 48 D N 1.654 122.073 120.400 0.031 0.000 2.269 48 D HA -0.003 4.637 4.640 -0.000 0.000 0.208 48 D C 1.800 178.110 176.300 0.015 0.000 0.963 48 D CA 1.245 55.259 54.000 0.023 0.000 0.864 48 D CB 0.037 40.849 40.800 0.019 0.000 0.936 48 D HN 0.344 nan 8.370 nan 0.000 0.505 49 A N -0.326 122.501 122.820 0.013 0.000 1.835 49 A HA 0.376 4.695 4.320 -0.000 0.000 0.213 49 A C 1.978 179.565 177.584 0.006 0.000 1.210 49 A CA 2.071 54.112 52.037 0.008 0.000 0.605 49 A CB -0.309 18.695 19.000 0.006 0.000 0.860 49 A HN 0.317 nan 8.150 nan 0.000 0.447 50 G N -2.365 106.436 108.800 0.003 0.000 3.246 50 G HA2 -0.080 3.879 3.960 -0.000 0.000 0.218 50 G HA3 -0.080 3.879 3.960 -0.000 0.000 0.218 50 G C 0.785 175.677 174.900 -0.013 0.000 0.978 50 G CA 0.330 45.428 45.100 -0.003 0.000 0.825 50 G HN 0.193 nan 8.290 nan 0.000 0.546 51 I N 1.638 122.201 120.570 -0.013 0.000 2.103 51 I HA -0.164 4.006 4.170 -0.000 0.000 0.241 51 I C 1.599 177.687 176.117 -0.049 0.000 1.036 51 I CA 1.648 62.935 61.300 -0.022 0.000 1.300 51 I CB -0.440 37.549 38.000 -0.019 0.000 1.010 51 I HN 0.080 nan 8.210 nan 0.000 0.406 52 V N 2.965 122.840 119.914 -0.065 0.000 2.322 52 V HA 0.097 4.217 4.120 -0.000 0.000 0.258 52 V C 1.488 177.511 176.094 -0.118 0.000 1.074 52 V CA -0.192 62.022 62.300 -0.142 0.000 0.909 52 V CB 0.250 31.956 31.823 -0.194 0.000 1.090 52 V HN 0.412 nan 8.190 nan 0.000 0.486 53 R N 3.400 123.837 120.500 -0.105 0.000 2.240 53 R HA 0.156 4.496 4.340 -0.000 0.000 0.203 53 R C 0.673 176.939 176.300 -0.056 0.000 1.011 53 R CA 0.328 56.392 56.100 -0.059 0.000 1.007 53 R CB 0.501 30.777 30.300 -0.039 0.000 0.911 53 R HN 0.632 nan 8.270 nan 0.000 0.468 54 Q N -0.640 119.090 119.800 -0.116 0.000 2.617 54 Q HA 0.186 4.526 4.340 -0.000 0.000 0.270 54 Q C -1.991 173.911 176.000 -0.162 0.000 0.967 54 Q CA -0.748 55.019 55.803 -0.060 0.000 0.887 54 Q CB 1.310 30.036 28.738 -0.020 0.000 1.516 54 Q HN 0.212 nan 8.270 nan 0.000 0.395 55 Y N 0.525 120.823 120.300 -0.004 0.000 2.331 55 Y HA 0.803 5.352 4.550 -0.001 0.000 0.338 55 Y C 0.093 175.990 175.900 -0.006 0.000 0.976 55 Y CA -0.220 57.878 58.100 -0.004 0.000 1.137 55 Y CB 2.261 40.719 38.460 -0.004 0.000 1.172 55 Y HN 0.648 nan 8.280 nan 0.000 0.478 56 A N 1.930 124.819 122.820 0.115 0.000 2.498 56 A HA 0.891 5.211 4.320 -0.000 0.000 0.298 56 A C -1.242 176.372 177.584 0.049 0.000 1.075 56 A CA -0.816 51.258 52.037 0.063 0.000 0.714 56 A CB 0.955 19.972 19.000 0.027 0.000 1.299 56 A HN 0.784 nan 8.150 nan 0.000 0.407 57 A N 1.551 124.389 122.820 0.030 0.000 2.289 57 A HA 0.630 4.950 4.320 -0.000 0.000 0.298 57 A C -0.438 177.149 177.584 0.005 0.000 1.208 57 A CA -0.257 51.791 52.037 0.019 0.000 0.845 57 A CB -0.146 18.860 19.000 0.010 0.000 1.125 57 A HN 0.771 nan 8.150 nan 0.000 0.517 58 L N 3.933 125.162 121.223 0.010 0.000 2.264 58 L HA 0.381 4.721 4.340 -0.000 0.000 0.289 58 L C -0.256 176.610 176.870 -0.007 0.000 1.044 58 L CA -0.221 54.621 54.840 0.004 0.000 0.807 58 L CB 0.906 42.983 42.059 0.031 0.000 1.192 58 L HN 0.620 nan 8.230 nan 0.000 0.425 59 L N 1.686 122.886 121.223 -0.038 0.000 2.416 59 L HA 0.355 4.695 4.340 -0.000 0.000 0.262 59 L C 0.612 177.455 176.870 -0.044 0.000 1.093 59 L CA -0.310 54.505 54.840 -0.042 0.000 0.801 59 L CB 1.742 43.764 42.059 -0.061 0.000 1.191 59 L HN 0.522 nan 8.230 nan 0.000 0.459 60 S N 0.906 116.591 115.700 -0.025 0.000 2.404 60 S HA 0.288 4.758 4.470 -0.000 0.000 0.309 60 S C -1.748 172.846 174.600 -0.011 0.000 1.076 60 S CA -1.641 56.554 58.200 -0.008 0.000 1.095 60 S CB 0.974 64.182 63.200 0.013 0.000 0.972 60 S HN 0.292 nan 8.310 nan 0.000 0.484 61 P HA -0.186 nan 4.420 nan 0.000 0.217 61 P C 0.996 178.335 177.300 0.065 0.000 1.162 61 P CA 1.463 64.576 63.100 0.022 0.000 0.901 61 P CB 0.115 31.921 31.700 0.177 0.000 0.793 62 E N -0.136 120.109 120.200 0.076 0.000 2.097 62 E HA -0.211 4.139 4.350 -0.000 0.000 0.196 62 E C 2.138 178.764 176.600 0.042 0.000 1.000 62 E CA 1.961 58.399 56.400 0.063 0.000 0.804 62 E CB -1.397 28.336 29.700 0.055 0.000 0.740 62 E HN 0.371 nan 8.360 nan 0.000 0.454 63 S N 0.506 116.223 115.700 0.030 0.000 2.399 63 S HA -0.146 4.324 4.470 -0.000 0.000 0.231 63 S C 1.909 176.519 174.600 0.016 0.000 1.022 63 S CA 1.182 59.393 58.200 0.019 0.000 0.983 63 S CB -0.543 62.664 63.200 0.012 0.000 0.803 63 S HN 0.285 nan 8.310 nan 0.000 0.480 64 V N -1.140 118.781 119.914 0.013 0.000 3.421 64 V HA 0.431 4.551 4.120 -0.000 0.000 0.316 64 V C 0.637 176.746 176.094 0.026 0.000 1.347 64 V CA 0.488 62.793 62.300 0.008 0.000 1.183 64 V CB -1.473 30.341 31.823 -0.015 0.000 1.092 64 V HN 0.543 nan 8.190 nan 0.000 0.433 65 N N -0.075 118.649 118.700 0.040 0.000 2.878 65 N HA -0.198 4.541 4.740 -0.000 0.000 0.247 65 N C -0.302 175.257 175.510 0.081 0.000 1.021 65 N CA 1.250 54.332 53.050 0.054 0.000 0.873 65 N CB -1.974 36.541 38.487 0.047 0.000 1.128 65 N HN 0.712 nan 8.380 nan 0.000 0.571 66 L N 0.031 121.313 121.223 0.098 0.000 2.328 66 L HA 0.426 4.766 4.340 -0.000 0.000 0.280 66 L C 1.794 178.773 176.870 0.182 0.000 1.111 66 L CA 0.156 55.092 54.840 0.161 0.000 0.909 66 L CB 0.626 42.801 42.059 0.194 0.000 1.277 66 L HN 0.248 nan 8.230 nan 0.000 0.433 67 G N 2.934 111.817 108.800 0.138 0.000 2.539 67 G HA2 -0.010 3.950 3.960 -0.000 0.000 0.215 67 G HA3 -0.010 3.950 3.960 -0.000 0.000 0.215 67 G C 0.429 175.381 174.900 0.087 0.000 1.141 67 G CA -0.032 45.130 45.100 0.103 0.000 0.806 67 G HN 0.316 nan 8.290 nan 0.000 0.533 68 L N 1.258 122.551 121.223 0.116 0.000 2.272 68 L HA 0.427 4.766 4.340 -0.000 0.000 0.284 68 L C 0.062 176.922 176.870 -0.018 0.000 1.045 68 L CA -0.589 54.319 54.840 0.113 0.000 0.842 68 L CB 1.283 43.468 42.059 0.210 0.000 1.224 68 L HN 0.168 nan 8.230 nan 0.000 0.430 69 Q N 3.473 123.129 119.800 -0.240 0.000 2.235 69 Q HA 0.799 5.139 4.340 -0.000 0.000 0.250 69 Q C -1.216 174.640 176.000 -0.239 0.000 0.909 69 Q CA -0.467 54.930 55.803 -0.677 0.000 0.910 69 Q CB 1.442 29.701 28.738 -0.797 0.000 1.223 69 Q HN 0.758 nan 8.270 nan 0.000 0.432 70 A N 3.603 126.240 122.820 -0.306 0.000 2.540 70 A HA 0.582 4.901 4.320 -0.000 0.000 0.297 70 A C -1.857 175.586 177.584 -0.234 0.000 1.056 70 A CA -0.629 51.264 52.037 -0.240 0.000 0.700 70 A CB 0.899 19.715 19.000 -0.305 0.000 1.280 70 A HN 0.729 nan 8.150 nan 0.000 0.398 71 F N 2.374 122.170 119.950 -0.257 0.000 2.347 71 F HA 0.479 5.005 4.527 -0.000 0.000 0.366 71 F C 0.109 175.868 175.800 -0.069 0.000 1.107 71 F CA -0.298 57.645 58.000 -0.095 0.000 1.058 71 F CB 1.427 40.386 39.000 -0.069 0.000 1.236 71 F HN 0.367 nan 8.300 nan 0.000 0.456 72 I N 4.778 125.434 120.570 0.142 0.000 2.304 72 I HA 0.322 4.492 4.170 -0.000 0.000 0.291 72 I C 0.012 176.245 176.117 0.193 0.000 1.018 72 I CA -0.695 60.710 61.300 0.175 0.000 1.260 72 I CB 0.754 38.898 38.000 0.241 0.000 1.390 72 I HN 0.428 nan 8.210 nan 0.000 0.475 73 R N 6.179 126.775 120.500 0.161 0.000 2.308 73 R HA 0.391 4.731 4.340 -0.000 0.000 0.325 73 R C -0.485 175.897 176.300 0.136 0.000 1.161 73 R CA -0.449 55.743 56.100 0.153 0.000 1.022 73 R CB 0.573 30.942 30.300 0.114 0.000 1.091 73 R HN 0.376 nan 8.270 nan 0.000 0.497 74 V N 1.493 121.505 119.914 0.162 0.000 3.083 74 V HA 0.237 4.357 4.120 -0.000 0.000 0.306 74 V C 0.630 176.764 176.094 0.066 0.000 1.077 74 V CA -0.326 62.026 62.300 0.087 0.000 1.073 74 V CB 1.768 33.619 31.823 0.047 0.000 1.081 74 V HN 0.657 nan 8.190 nan 0.000 0.474 75 S N 1.916 117.602 115.700 -0.025 0.000 2.677 75 S HA 0.541 5.010 4.470 -0.000 0.000 0.283 75 S C -0.728 173.814 174.600 -0.097 0.000 1.159 75 S CA -0.288 57.907 58.200 -0.008 0.000 1.001 75 S CB 1.339 64.542 63.200 0.005 0.000 1.032 75 S HN 0.519 nan 8.310 nan 0.000 0.487 76 I N 3.118 123.650 120.570 -0.062 0.000 2.472 76 I HA 0.344 4.514 4.170 -0.000 0.000 0.290 76 I C 0.658 176.750 176.117 -0.041 0.000 1.016 76 I CA -0.603 60.612 61.300 -0.142 0.000 1.348 76 I CB 0.738 38.697 38.000 -0.068 0.000 1.417 76 I HN 0.567 nan 8.210 nan 0.000 0.521 77 R N 4.690 125.168 120.500 -0.037 0.000 2.537 77 R HA 0.096 4.436 4.340 -0.000 0.000 0.280 77 R C -0.411 175.908 176.300 0.032 0.000 1.058 77 R CA -0.387 55.720 56.100 0.012 0.000 1.057 77 R CB 0.451 30.773 30.300 0.038 0.000 0.973 77 R HN 0.332 nan 8.270 nan 0.000 0.438 78 K N 3.375 123.794 120.400 0.031 0.000 2.243 78 K HA 0.171 4.491 4.320 -0.000 0.000 0.232 78 K C -0.426 176.196 176.600 0.037 0.000 1.237 78 K CA 0.064 56.372 56.287 0.035 0.000 1.161 78 K CB 0.647 33.163 32.500 0.027 0.000 1.505 78 K HN 0.605 nan 8.250 nan 0.000 0.271 79 A N 0.807 123.656 122.820 0.048 0.000 2.452 79 A HA 0.358 4.678 4.320 -0.000 0.000 0.285 79 A C 1.288 178.898 177.584 0.043 0.000 1.209 79 A CA -0.526 51.538 52.037 0.044 0.000 0.940 79 A CB 0.447 19.481 19.000 0.056 0.000 1.440 79 A HN 0.489 nan 8.150 nan 0.000 0.480 80 K N -0.585 119.834 120.400 0.032 0.000 2.001 80 K HA -0.194 4.126 4.320 -0.000 0.000 0.214 80 K C -0.392 176.234 176.600 0.043 0.000 1.050 80 K CA 2.235 58.539 56.287 0.029 0.000 0.934 80 K CB -0.071 32.438 32.500 0.015 0.000 0.718 80 K HN 0.795 nan 8.250 nan 0.000 0.443 81 D N -2.012 118.423 120.400 0.058 0.000 3.256 81 D HA 0.156 4.796 4.640 -0.000 0.000 0.332 81 D C 0.250 176.623 176.300 0.122 0.000 1.327 81 D CA 0.077 54.124 54.000 0.078 0.000 0.735 81 D CB 0.288 41.126 40.800 0.062 0.000 1.280 81 D HN 0.179 nan 8.370 nan 0.000 0.572 82 A N 1.181 124.086 122.820 0.141 0.000 1.940 82 A HA -0.242 4.078 4.320 -0.000 0.000 0.219 82 A C 2.088 179.779 177.584 0.178 0.000 1.176 82 A CA 1.156 53.316 52.037 0.206 0.000 0.631 82 A CB -0.411 18.686 19.000 0.161 0.000 0.814 82 A HN 0.331 nan 8.150 nan 0.000 0.446 83 R N -0.377 120.211 120.500 0.146 0.000 2.117 83 R HA -0.144 4.195 4.340 -0.000 0.000 0.243 83 R C 1.777 178.175 176.300 0.163 0.000 1.143 83 R CA 1.400 57.608 56.100 0.180 0.000 0.968 83 R CB -0.359 30.050 30.300 0.182 0.000 0.863 83 R HN 0.531 nan 8.270 nan 0.000 0.444 84 E N 0.777 121.053 120.200 0.127 0.000 2.060 84 E HA -0.094 4.256 4.350 -0.000 0.000 0.189 84 E C 1.663 178.307 176.600 0.074 0.000 0.974 84 E CA 0.894 57.345 56.400 0.085 0.000 0.808 84 E CB -0.123 29.618 29.700 0.068 0.000 0.768 84 E HN 0.316 nan 8.360 nan 0.000 0.453 85 D N 0.800 121.286 120.400 0.144 0.000 2.084 85 D HA -0.164 4.476 4.640 -0.000 0.000 0.194 85 D C 1.846 178.245 176.300 0.165 0.000 0.990 85 D CA 0.720 54.829 54.000 0.182 0.000 0.826 85 D CB -0.653 40.362 40.800 0.359 0.000 0.971 85 D HN 0.087 nan 8.370 nan 0.000 0.453 86 F N 1.970 121.900 119.950 -0.032 0.000 2.095 86 F HA -0.207 4.320 4.527 -0.001 0.000 0.298 86 F C 2.285 177.849 175.800 -0.394 0.000 1.104 86 F CA 1.679 59.427 58.000 -0.420 0.000 1.232 86 F CB -0.485 38.176 39.000 -0.564 0.000 0.987 86 F HN -0.044 nan 8.300 nan 0.000 0.475 87 A N 0.493 123.137 122.820 -0.294 0.000 1.883 87 A HA -0.143 4.177 4.320 -0.000 0.000 0.217 87 A C 2.449 179.801 177.584 -0.387 0.000 1.186 87 A CA 2.305 54.139 52.037 -0.338 0.000 0.624 87 A CB -1.690 17.260 19.000 -0.083 0.000 0.822 87 A HN 0.558 nan 8.150 nan 0.000 0.444 88 A N -0.500 122.162 122.820 -0.263 0.000 1.933 88 A HA -0.061 4.259 4.320 -0.000 0.000 0.218 88 A C 2.433 179.789 177.584 -0.380 0.000 1.175 88 A CA 2.124 54.016 52.037 -0.241 0.000 0.628 88 A CB -0.843 18.079 19.000 -0.130 0.000 0.814 88 A HN 0.514 nan 8.150 nan 0.000 0.444 89 S N -0.227 115.167 115.700 -0.509 0.000 2.356 89 S HA -0.133 4.336 4.470 -0.000 0.000 0.223 89 S C 1.811 175.548 174.600 -1.437 0.000 1.032 89 S CA 1.406 59.091 58.200 -0.858 0.000 1.005 89 S CB -0.656 62.093 63.200 -0.752 0.000 0.867 89 S HN 0.317 nan 8.310 nan 0.000 0.449 90 V N 1.821 120.909 119.914 -1.376 0.000 2.594 90 V HA -0.141 3.979 4.120 -0.000 0.000 0.253 90 V C 2.430 178.202 176.094 -0.536 0.000 1.069 90 V CA 1.599 63.270 62.300 -1.049 0.000 1.082 90 V CB -0.654 30.625 31.823 -0.906 0.000 0.680 90 V HN 0.326 nan 8.190 nan 0.000 0.469 91 R N -0.285 119.935 120.500 -0.467 0.000 2.189 91 R HA -0.058 4.282 4.340 -0.000 0.000 0.218 91 R C 2.124 178.295 176.300 -0.215 0.000 1.074 91 R CA 0.890 56.828 56.100 -0.271 0.000 0.991 91 R CB -0.040 30.129 30.300 -0.218 0.000 0.883 91 R HN 0.488 nan 8.270 nan 0.000 0.457 92 K N -1.078 119.134 120.400 -0.314 0.000 2.400 92 K HA -0.004 4.316 4.320 -0.000 0.000 0.194 92 K C -0.420 176.200 176.600 0.034 0.000 1.033 92 K CA 0.198 56.385 56.287 -0.168 0.000 1.021 92 K CB 0.366 32.746 32.500 -0.199 0.000 0.808 92 K HN 0.042 nan 8.250 nan 0.000 0.505 93 W N 3.142 124.427 121.300 -0.024 0.000 2.357 93 W HA 0.178 4.838 4.660 -0.001 0.000 0.317 93 W C -1.888 174.606 176.519 -0.042 0.000 1.101 93 W CA -2.840 54.520 57.345 0.024 0.000 1.380 93 W CB 0.201 29.740 29.460 0.133 0.000 1.266 93 W HN -0.042 nan 8.180 nan 0.000 0.419 94 P HA -0.176 nan 4.420 nan 0.000 0.225 94 P C 1.171 178.436 177.300 -0.059 0.000 1.156 94 P CA 1.604 64.718 63.100 0.023 0.000 0.787 94 P CB 0.256 31.965 31.700 0.015 0.000 0.802 95 E N 0.366 120.503 120.200 -0.106 0.000 2.265 95 E HA -0.046 4.304 4.350 -0.000 0.000 0.196 95 E C 0.353 176.731 176.600 -0.370 0.000 0.996 95 E CA 0.673 56.867 56.400 -0.345 0.000 0.832 95 E CB -0.690 28.676 29.700 -0.556 0.000 0.756 95 E HN 0.108 nan 8.360 nan 0.000 0.491 96 V N 2.544 122.363 119.914 -0.159 0.000 2.304 96 V HA 0.054 4.173 4.120 -0.000 0.000 0.269 96 V C 1.084 177.148 176.094 -0.050 0.000 1.036 96 V CA -0.287 61.967 62.300 -0.077 0.000 0.840 96 V CB 0.968 32.843 31.823 0.087 0.000 1.036 96 V HN 0.034 nan 8.190 nan 0.000 0.466 97 L N 3.509 124.699 121.223 -0.056 0.000 2.072 97 L HA 0.050 4.390 4.340 -0.000 0.000 0.205 97 L C 1.290 178.135 176.870 -0.041 0.000 1.079 97 L CA 1.408 56.218 54.840 -0.051 0.000 0.752 97 L CB -0.149 41.883 42.059 -0.045 0.000 0.906 97 L HN 0.811 nan 8.230 nan 0.000 0.436 98 S N -2.493 113.195 115.700 -0.020 0.000 2.570 98 S HA 0.623 5.093 4.470 -0.000 0.000 0.286 98 S C -1.015 173.536 174.600 -0.082 0.000 1.099 98 S CA -1.066 57.096 58.200 -0.063 0.000 0.913 98 S CB 2.011 65.293 63.200 0.137 0.000 1.085 98 S HN 0.079 nan 8.310 nan 0.000 0.480 99 C N 3.058 122.173 119.300 -0.309 0.000 2.642 99 C HA 0.822 5.282 4.460 -0.000 0.000 0.344 99 C C -2.008 172.773 174.990 -0.349 0.000 1.110 99 C CA -0.652 58.288 59.018 -0.130 0.000 1.298 99 C CB -0.442 27.283 27.740 -0.026 0.000 1.827 99 C HN 0.831 nan 8.230 nan 0.000 0.467 100 F N 4.281 124.345 119.950 0.190 0.000 2.529 100 F HA 0.633 5.160 4.527 0.000 0.000 0.320 100 F C 0.591 176.447 175.800 0.094 0.000 1.118 100 F CA -0.449 57.631 58.000 0.133 0.000 0.915 100 F CB 1.728 40.783 39.000 0.092 0.000 1.161 100 F HN 0.807 nan 8.300 nan 0.000 0.445 101 A N 5.509 128.399 122.820 0.116 0.000 2.376 101 A HA 0.648 4.967 4.320 -0.000 0.000 0.298 101 A C -0.534 177.023 177.584 -0.045 0.000 1.271 101 A CA -0.218 51.696 52.037 -0.206 0.000 0.926 101 A CB -0.345 18.440 19.000 -0.358 0.000 1.141 101 A HN 0.780 nan 8.150 nan 0.000 0.539 102 L N 1.880 123.083 121.223 -0.033 0.000 2.332 102 L HA 0.569 4.909 4.340 -0.000 0.000 0.269 102 L C 1.209 178.060 176.870 -0.031 0.000 1.016 102 L CA -0.866 53.974 54.840 -0.000 0.000 0.809 102 L CB 1.784 43.861 42.059 0.030 0.000 1.280 102 L HN 0.773 nan 8.230 nan 0.000 0.447 103 T N -1.475 113.067 114.554 -0.020 0.000 2.816 103 T HA 0.664 5.014 4.350 -0.000 0.000 0.282 103 T C 0.373 175.064 174.700 -0.014 0.000 0.993 103 T CA 0.240 62.327 62.100 -0.021 0.000 0.994 103 T CB 1.513 70.371 68.868 -0.018 0.000 1.025 103 T HN 1.141 nan 8.240 nan 0.000 0.529 104 G N 0.727 109.520 108.800 -0.012 0.000 2.587 104 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.212 104 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.212 104 G C 0.381 175.280 174.900 -0.002 0.000 1.327 104 G CA 0.113 45.209 45.100 -0.006 0.000 0.898 104 G HN 0.759 nan 8.290 nan 0.000 0.551 105 E N -0.082 120.121 120.200 0.005 0.000 2.153 105 E HA -0.036 4.314 4.350 -0.000 0.000 0.194 105 E C 1.080 177.690 176.600 0.017 0.000 0.988 105 E CA 1.425 57.831 56.400 0.010 0.000 0.811 105 E CB -0.220 29.488 29.700 0.013 0.000 0.746 105 E HN 0.520 nan 8.360 nan 0.000 0.466 106 T N 2.023 116.591 114.554 0.023 0.000 2.814 106 T HA 0.038 4.388 4.350 -0.000 0.000 0.297 106 T C 0.354 175.067 174.700 0.021 0.000 0.956 106 T CA -0.476 61.648 62.100 0.041 0.000 1.123 106 T CB 1.140 70.044 68.868 0.061 0.000 0.902 106 T HN -0.028 nan 8.240 nan 0.000 0.528 107 D N 1.401 121.820 120.400 0.032 0.000 2.110 107 D HA 0.022 4.661 4.640 -0.000 0.000 0.202 107 D C 0.066 176.279 176.300 -0.146 0.000 0.975 107 D CA 1.478 55.457 54.000 -0.035 0.000 0.839 107 D CB 0.152 40.983 40.800 0.052 0.000 0.996 107 D HN 0.565 nan 8.370 nan 0.000 0.464 108 Y N -0.839 119.497 120.300 0.060 0.000 2.536 108 Y HA 0.473 5.023 4.550 -0.000 0.000 0.347 108 Y C -0.580 175.415 175.900 0.159 0.000 1.000 108 Y CA -1.232 56.945 58.100 0.128 0.000 1.051 108 Y CB 2.170 40.723 38.460 0.156 0.000 1.259 108 Y HN -0.234 nan 8.280 nan 0.000 0.468 109 L N 3.015 124.470 121.223 0.386 0.000 2.385 109 L HA 0.706 5.046 4.340 -0.000 0.000 0.273 109 L C -2.068 175.016 176.870 0.355 0.000 0.990 109 L CA -0.608 54.433 54.840 0.335 0.000 0.821 109 L CB 1.346 43.588 42.059 0.305 0.000 1.279 109 L HN 0.519 nan 8.230 nan 0.000 0.412 110 L N 4.128 125.513 121.223 0.271 0.000 2.346 110 L HA 0.585 4.925 4.340 -0.000 0.000 0.276 110 L C -0.398 176.475 176.870 0.005 0.000 1.006 110 L CA -0.025 54.926 54.840 0.184 0.000 0.817 110 L CB 1.799 43.992 42.059 0.224 0.000 1.272 110 L HN 0.638 nan 8.230 nan 0.000 0.421 111 Q N 2.506 122.243 119.800 -0.105 0.000 2.348 111 Q HA 0.828 5.168 4.340 -0.000 0.000 0.265 111 Q C -1.498 174.380 176.000 -0.203 0.000 0.998 111 Q CA -0.554 54.994 55.803 -0.425 0.000 0.831 111 Q CB 1.837 30.292 28.738 -0.472 0.000 1.251 111 Q HN 0.786 nan 8.270 nan 0.000 0.456 112 A N 3.911 126.584 122.820 -0.244 0.000 2.539 112 A HA 0.808 5.127 4.320 -0.000 0.000 0.296 112 A C -1.821 175.533 177.584 -0.385 0.000 1.073 112 A CA -0.563 51.335 52.037 -0.232 0.000 0.700 112 A CB 1.172 20.005 19.000 -0.279 0.000 1.296 112 A HN 0.707 nan 8.150 nan 0.000 0.405 113 F N 0.085 119.587 119.950 -0.745 0.000 2.546 113 F HA 0.825 5.352 4.527 -0.001 0.000 0.320 113 F C -0.595 174.619 175.800 -0.976 0.000 1.076 113 F CA -0.263 57.393 58.000 -0.573 0.000 0.928 113 F CB 2.172 40.985 39.000 -0.312 0.000 1.189 113 F HN 0.522 nan 8.300 nan 0.000 0.465 114 F N -1.053 118.987 119.950 0.149 0.000 2.685 114 F HA 0.306 4.832 4.527 -0.001 0.000 0.315 114 F C 0.996 176.867 175.800 0.118 0.000 1.126 114 F CA -0.853 57.220 58.000 0.120 0.000 0.950 114 F CB 1.325 40.419 39.000 0.157 0.000 1.360 114 F HN 0.461 nan 8.300 nan 0.000 0.469 115 T N -2.236 112.504 114.554 0.310 0.000 2.698 115 T HA 0.097 4.446 4.350 -0.000 0.000 0.260 115 T C -0.072 174.728 174.700 0.167 0.000 1.044 115 T CA 1.662 63.877 62.100 0.192 0.000 1.149 115 T CB -0.392 68.567 68.868 0.151 0.000 0.864 115 T HN 0.652 nan 8.240 nan 0.000 0.419 119 A N 1.034 123.921 122.820 0.113 0.000 1.884 119 A HA -0.214 4.106 4.320 -0.000 0.000 0.219 119 A C 1.843 179.429 177.584 0.002 0.000 1.197 119 A CA 1.929 54.055 52.037 0.148 0.000 0.637 119 A CB -1.123 18.017 19.000 0.232 0.000 0.827 119 A HN 0.416 nan 8.150 nan 0.000 0.450 120 F N 0.866 120.620 119.950 -0.327 0.000 2.065 120 F HA -0.232 4.295 4.527 0.000 0.000 0.298 120 F C 2.786 178.426 175.800 -0.267 0.000 1.112 120 F CA 2.191 59.769 58.000 -0.703 0.000 1.212 120 F CB -0.666 38.060 39.000 -0.456 0.000 0.975 120 F HN 0.237 nan 8.300 nan 0.000 0.476 121 S N -1.000 114.705 115.700 0.008 0.000 2.365 121 S HA -0.353 4.117 4.470 -0.000 0.000 0.225 121 S C 2.153 176.711 174.600 -0.071 0.000 1.039 121 S CA 1.773 59.968 58.200 -0.009 0.000 1.033 121 S CB -0.819 62.428 63.200 0.079 0.000 0.887 121 S HN 0.737 nan 8.310 nan 0.000 0.447 122 H N 0.129 119.135 119.070 -0.107 0.000 2.352 122 H HA -0.094 4.461 4.556 -0.001 0.000 0.299 122 H C 1.748 176.993 175.328 -0.137 0.000 1.097 122 H CA 2.239 58.233 56.048 -0.090 0.000 1.311 122 H CB -0.945 28.800 29.762 -0.030 0.000 1.377 122 H HN 0.530 nan 8.280 nan 0.000 0.504 123 F N 0.295 119.944 119.950 -0.502 0.000 2.051 123 F HA -0.162 4.365 4.527 -0.000 0.000 0.296 123 F C 2.414 177.871 175.800 -0.571 0.000 1.122 123 F CA 1.732 59.372 58.000 -0.600 0.000 1.201 123 F CB -0.814 37.895 39.000 -0.485 0.000 0.978 123 F HN 0.055 nan 8.300 nan 0.000 0.472 124 V N 1.109 120.693 119.914 -0.550 0.000 2.252 124 V HA -0.341 3.779 4.120 -0.000 0.000 0.249 124 V C 2.433 178.283 176.094 -0.407 0.000 1.056 124 V CA 2.375 64.362 62.300 -0.522 0.000 1.022 124 V CB -0.904 30.637 31.823 -0.471 0.000 0.641 124 V HN 0.404 nan 8.190 nan 0.000 0.445 125 L N -0.376 120.675 121.223 -0.286 0.000 2.240 125 L HA -0.047 4.293 4.340 -0.000 0.000 0.211 125 L C 1.717 178.480 176.870 -0.178 0.000 1.106 125 L CA 1.102 55.839 54.840 -0.171 0.000 0.793 125 L CB -0.370 41.641 42.059 -0.081 0.000 0.927 125 L HN 0.369 nan 8.230 nan 0.000 0.446 126 D N -2.276 117.968 120.400 -0.260 0.000 2.441 126 D HA 0.064 4.703 4.640 -0.000 0.000 0.210 126 D C 1.514 177.607 176.300 -0.345 0.000 1.102 126 D CA 0.554 54.421 54.000 -0.221 0.000 0.840 126 D CB 0.903 41.642 40.800 -0.101 0.000 0.990 126 D HN 0.178 nan 8.370 nan 0.000 0.505 127 T N 0.077 114.272 114.554 -0.597 0.000 3.232 127 T HA 0.146 4.496 4.350 -0.000 0.000 0.259 127 T C 1.758 175.993 174.700 -0.776 0.000 0.987 127 T CA -0.352 61.286 62.100 -0.769 0.000 1.096 127 T CB 0.493 68.581 68.868 -1.300 0.000 1.131 127 T HN -0.054 nan 8.240 nan 0.000 0.445 128 L N 1.452 122.059 121.223 -1.028 0.000 1.948 128 L HA 0.047 4.387 4.340 -0.000 0.000 0.212 128 L C 2.184 178.946 176.870 -0.180 0.000 1.074 128 L CA 1.771 56.260 54.840 -0.586 0.000 0.753 128 L CB -0.400 41.346 42.059 -0.521 0.000 0.888 128 L HN 0.259 nan 8.230 nan 0.000 0.432 129 L N -0.933 120.175 121.223 -0.192 0.000 2.291 129 L HA -0.125 4.215 4.340 -0.000 0.000 0.214 129 L C 2.487 179.335 176.870 -0.036 0.000 1.120 129 L CA 0.571 55.362 54.840 -0.082 0.000 0.799 129 L CB -0.341 41.669 42.059 -0.083 0.000 0.925 129 L HN 0.211 nan 8.230 nan 0.000 0.446 130 S N -2.181 113.479 115.700 -0.067 0.000 2.453 130 S HA -0.091 4.379 4.470 -0.000 0.000 0.231 130 S C 0.943 175.565 174.600 0.036 0.000 1.005 130 S CA 0.101 58.285 58.200 -0.026 0.000 0.949 130 S CB -0.413 62.748 63.200 -0.066 0.000 0.774 130 S HN 0.382 nan 8.310 nan 0.000 0.510 131 H N 2.058 121.109 119.070 -0.032 0.000 3.034 131 H HA -0.028 4.528 4.556 0.000 0.000 0.324 131 H C 1.331 176.598 175.328 -0.101 0.000 1.015 131 H CA 0.696 56.711 56.048 -0.056 0.000 1.429 131 H CB 0.468 30.288 29.762 0.098 0.000 1.429 131 H HN 0.464 nan 8.280 nan 0.000 0.585 132 H N 2.261 121.393 119.070 0.103 0.000 2.421 132 H HA -0.048 4.508 4.556 -0.000 0.000 0.298 132 H C 2.016 177.470 175.328 0.209 0.000 1.087 132 H CA 1.116 57.231 56.048 0.113 0.000 1.330 132 H CB -0.465 29.302 29.762 0.008 0.000 1.388 132 H HN 0.634 nan 8.280 nan 0.000 0.526 133 G N 1.184 110.238 108.800 0.422 0.000 2.421 133 G HA2 -0.082 3.878 3.960 -0.000 0.000 0.217 133 G HA3 -0.082 3.878 3.960 -0.000 0.000 0.217 133 G C 0.363 175.248 174.900 -0.025 0.000 1.143 133 G CA 0.538 45.782 45.100 0.240 0.000 0.784 133 G HN 0.316 nan 8.290 nan 0.000 0.541 134 V N 1.399 121.274 119.914 -0.065 0.000 2.450 134 V HA 0.054 4.174 4.120 -0.000 0.000 0.281 134 V C 1.274 177.330 176.094 -0.063 0.000 1.019 134 V CA 0.409 62.608 62.300 -0.169 0.000 1.062 134 V CB 1.215 32.976 31.823 -0.104 0.000 0.979 134 V HN 0.513 nan 8.190 nan 0.000 0.477 135 Q N 3.430 123.183 119.800 -0.077 0.000 2.259 135 Q HA 0.080 4.420 4.340 -0.000 0.000 0.201 135 Q C 0.450 176.439 176.000 -0.019 0.000 0.938 135 Q CA 0.721 56.507 55.803 -0.028 0.000 0.872 135 Q CB 0.651 29.377 28.738 -0.020 0.000 0.971 135 Q HN 0.872 nan 8.270 nan 0.000 0.494 136 D N -1.335 119.048 120.400 -0.029 0.000 2.663 136 D HA 0.460 5.100 4.640 -0.000 0.000 0.233 136 D C -2.010 174.291 176.300 0.001 0.000 1.240 136 D CA -0.193 53.803 54.000 -0.006 0.000 0.774 136 D CB 2.235 43.041 40.800 0.009 0.000 1.443 136 D HN 0.154 nan 8.370 nan 0.000 0.441 137 A N 2.071 124.907 122.820 0.027 0.000 2.422 137 A HA 0.642 4.962 4.320 -0.000 0.000 0.302 137 A C -1.253 176.382 177.584 0.086 0.000 1.041 137 A CA -0.671 51.402 52.037 0.059 0.000 0.708 137 A CB 1.627 20.664 19.000 0.062 0.000 1.257 137 A HN 0.442 nan 8.150 nan 0.000 0.414 138 Q N 0.687 120.547 119.800 0.101 0.000 2.304 138 Q HA 0.734 5.073 4.340 -0.000 0.000 0.270 138 Q C -1.060 175.010 176.000 0.117 0.000 1.035 138 Q CA -0.682 55.186 55.803 0.109 0.000 0.781 138 Q CB 1.877 30.664 28.738 0.082 0.000 1.261 138 Q HN 0.562 nan 8.270 nan 0.000 0.444 139 S N 1.483 117.261 115.700 0.131 0.000 2.532 139 S HA 0.744 5.213 4.470 -0.000 0.000 0.299 139 S C -0.635 173.889 174.600 -0.126 0.000 1.105 139 S CA -0.803 57.406 58.200 0.016 0.000 1.018 139 S CB 1.843 65.119 63.200 0.126 0.000 1.021 139 S HN 0.561 nan 8.310 nan 0.000 0.483 140 S N 1.169 116.720 115.700 -0.248 0.000 2.648 140 S HA 0.833 5.303 4.470 -0.000 0.000 0.305 140 S C -1.183 173.157 174.600 -0.433 0.000 1.094 140 S CA -0.645 57.468 58.200 -0.144 0.000 0.983 140 S CB 0.556 63.742 63.200 -0.022 0.000 1.101 140 S HN 0.632 nan 8.310 nan 0.000 0.514 141 F N 0.071 120.003 119.950 -0.030 0.000 2.576 141 F HA 0.427 4.954 4.527 -0.000 0.000 0.313 141 F C -0.241 175.541 175.800 -0.031 0.000 1.078 141 F CA -1.063 56.910 58.000 -0.045 0.000 0.921 141 F CB 1.285 40.203 39.000 -0.137 0.000 1.232 141 F HN 0.149 nan 8.300 nan 0.000 0.459 142 V N 4.561 124.564 119.914 0.148 0.000 2.364 142 V HA 0.015 4.135 4.120 -0.000 0.000 0.252 142 V C 1.071 177.195 176.094 0.050 0.000 1.075 142 V CA 0.362 62.704 62.300 0.070 0.000 1.033 142 V CB -0.097 31.762 31.823 0.061 0.000 1.116 142 V HN 0.760 nan 8.190 nan 0.000 0.488 143 L N 3.291 124.533 121.223 0.032 0.000 2.056 143 L HA 0.026 4.365 4.340 -0.000 0.000 0.207 143 L C 1.225 178.103 176.870 0.014 0.000 1.078 143 L CA 1.477 56.328 54.840 0.017 0.000 0.749 143 L CB -0.013 42.050 42.059 0.006 0.000 0.901 143 L HN 0.528 nan 8.230 nan 0.000 0.433 144 K N -0.382 120.025 120.400 0.012 0.000 2.557 144 K HA 0.143 4.462 4.320 -0.000 0.000 0.261 144 K C -1.201 175.412 176.600 0.021 0.000 0.932 144 K CA -0.526 55.771 56.287 0.016 0.000 0.829 144 K CB 1.741 34.248 32.500 0.011 0.000 1.358 144 K HN -0.185 nan 8.250 nan 0.000 0.430 145 E N 6.072 126.293 120.200 0.035 0.000 2.042 145 E HA 0.120 4.470 4.350 -0.000 0.000 0.260 145 E C 0.843 177.474 176.600 0.052 0.000 0.975 145 E CA -0.373 56.058 56.400 0.051 0.000 0.799 145 E CB 0.389 30.130 29.700 0.067 0.000 1.131 145 E HN 0.512 nan 8.360 nan 0.000 0.423 146 I N 2.853 123.447 120.570 0.040 0.000 2.286 146 I HA -0.107 4.063 4.170 -0.000 0.000 0.248 146 I C 0.956 177.104 176.117 0.051 0.000 1.115 146 I CA 1.472 62.793 61.300 0.035 0.000 1.392 146 I CB -0.563 37.448 38.000 0.018 0.000 1.065 146 I HN 0.464 nan 8.210 nan 0.000 0.418 147 K N -0.157 120.288 120.400 0.075 0.000 2.569 147 K HA 0.241 4.561 4.320 -0.000 0.000 0.259 147 K C -1.296 175.405 176.600 0.168 0.000 0.932 147 K CA -0.497 55.845 56.287 0.091 0.000 0.833 147 K CB 1.937 34.468 32.500 0.051 0.000 1.340 147 K HN 0.058 nan 8.250 nan 0.000 0.429 148 H N 2.088 121.187 119.070 0.048 0.000 3.240 148 H HA 0.242 4.798 4.556 -0.000 0.000 0.329 148 H C -2.130 173.227 175.328 0.048 0.000 1.024 148 H CA -0.100 55.985 56.048 0.061 0.000 1.487 148 H CB 1.967 31.782 29.762 0.089 0.000 1.909 148 H HN 0.669 nan 8.280 nan 0.000 0.465 149 T N 2.501 116.849 114.554 -0.344 0.000 2.900 149 T HA 0.206 4.556 4.350 -0.000 0.000 0.295 149 T C 1.117 175.624 174.700 -0.322 0.000 1.044 149 T CA 0.071 62.013 62.100 -0.262 0.000 0.995 149 T CB 1.290 70.096 68.868 -0.104 0.000 1.072 149 T HN 0.674 nan 8.240 nan 0.000 0.473 150 T N 0.600 115.026 114.554 -0.213 0.000 3.100 150 T HA 0.197 4.547 4.350 -0.000 0.000 0.253 150 T C 0.734 175.388 174.700 -0.077 0.000 1.118 150 T CA -0.148 61.872 62.100 -0.133 0.000 1.058 150 T CB -0.007 68.818 68.868 -0.072 0.000 0.953 150 T HN 0.385 nan 8.240 nan 0.000 0.515 151 S N 2.311 117.970 115.700 -0.067 0.000 2.499 151 S HA 0.513 4.983 4.470 -0.000 0.000 0.275 151 S C -0.104 174.479 174.600 -0.028 0.000 1.257 151 S CA -0.806 57.370 58.200 -0.040 0.000 1.050 151 S CB 0.342 63.525 63.200 -0.029 0.000 0.937 151 S HN 0.204 nan 8.310 nan 0.000 0.490 152 L N 5.077 126.293 121.223 -0.012 0.000 2.439 152 L HA 0.431 4.771 4.340 -0.000 0.000 0.261 152 L C -1.702 175.186 176.870 0.030 0.000 1.153 152 L CA -1.622 53.224 54.840 0.010 0.000 0.808 152 L CB -0.671 41.404 42.059 0.027 0.000 1.126 152 L HN 0.379 nan 8.230 nan 0.000 0.460 153 P HA 0.240 nan 4.420 nan 0.000 0.279 153 P C -0.300 177.097 177.300 0.162 0.000 1.239 153 P CA -0.206 62.946 63.100 0.086 0.000 0.789 153 P CB 1.212 32.962 31.700 0.084 0.000 0.933 154 L N 1.431 122.699 121.223 0.075 0.000 3.217 154 L HA 0.194 4.533 4.340 -0.000 0.000 0.288 154 L C 1.396 178.159 176.870 -0.179 0.000 1.202 154 L CA 0.025 54.813 54.840 -0.086 0.000 1.027 154 L CB -0.331 41.675 42.059 -0.090 0.000 1.427 154 L HN 0.150 nan 8.230 nan 0.000 0.600 155 N N 0.643 119.330 118.700 -0.022 0.000 2.272 155 N HA -0.210 4.530 4.740 -0.000 0.000 0.185 155 N C 1.830 177.322 175.510 -0.030 0.000 1.014 155 N CA 1.390 54.427 53.050 -0.021 0.000 0.870 155 N CB -0.248 38.254 38.487 0.025 0.000 0.975 155 N HN 0.506 nan 8.380 nan 0.000 0.433 156 H N -0.104 118.962 119.070 -0.006 0.000 2.545 156 H HA 0.002 4.558 4.556 -0.000 0.000 0.282 156 H C 1.175 176.500 175.328 -0.005 0.000 1.020 156 H CA 0.702 56.746 56.048 -0.006 0.000 1.243 156 H CB -0.328 29.431 29.762 -0.006 0.000 1.377 156 H HN 0.306 nan 8.280 nan 0.000 0.581 157 L N 0.692 121.664 121.223 -0.418 0.000 2.607 157 L HA 0.259 4.598 4.340 -0.000 0.000 0.228 157 L C 0.562 177.359 176.870 -0.122 0.000 1.123 157 L CA -0.046 54.636 54.840 -0.263 0.000 0.890 157 L CB 0.217 42.075 42.059 -0.335 0.000 1.103 157 L HN 0.074 nan 8.230 nan 0.000 0.468 158 L N 0.000 121.170 121.223 -0.089 0.000 2.949 158 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 158 L CA 0.000 54.810 54.840 -0.049 0.000 0.813 158 L CB 0.000 42.033 42.059 -0.044 0.000 0.961 158 L HN 0.000 nan 8.230 nan 0.000 0.502