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 2wo4_1_A DATA FIRST_RESID 4 DATA SEQUENCE SQTPDANASI SVSYKCGVKD GTKNTIRATI NIKNTGTTPV NLSDIKVRYW DATA SEQUENCE FTSDGNEQNN FVCDYAAFGT DKVKGIVKKI ENSVPGADTY CEISFTEDAG DATA SEQUENCE RLAPGGSTGT IPFRIEGAAE YDQTDDYSYN SEMSDDFGDN TKITAYIKDK DATA SEQUENCE LKYGVEAAA 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 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.602 174.600 0.004 0.000 1.055 4 S CA 0.000 58.202 58.200 0.003 0.000 1.107 4 S CB 0.000 63.202 63.200 0.003 0.000 0.593 5 Q N 0.810 120.613 119.800 0.004 0.000 1.817 5 Q HA -0.341 4.003 4.340 0.008 0.000 0.164 5 Q C 0.155 176.159 176.000 0.006 0.000 2.689 5 Q CA 2.435 58.242 55.803 0.006 0.000 0.779 5 Q CB -1.506 27.236 28.738 0.007 0.000 0.799 5 Q HN 1.223 nan 8.270 nan 0.000 0.521 6 T N -5.912 108.645 114.554 0.005 0.000 0.541 6 T HA -0.107 4.248 4.350 0.008 0.000 0.774 6 T C -2.066 172.637 174.700 0.006 0.000 0.992 6 T CA 0.023 62.126 62.100 0.005 0.000 4.077 6 T CB -1.149 67.722 68.868 0.005 0.000 2.303 6 T HN -0.011 nan 8.240 nan 0.000 0.398 7 P HA -0.100 nan 4.420 nan 0.000 0.217 7 P C 1.192 178.496 177.300 0.007 0.000 1.162 7 P CA 2.017 65.120 63.100 0.005 0.000 0.901 7 P CB -0.250 31.452 31.700 0.003 0.000 0.793 8 D N -1.714 118.691 120.400 0.009 0.000 2.310 8 D HA -0.046 4.599 4.640 0.008 0.000 0.212 8 D C 1.803 178.113 176.300 0.017 0.000 0.965 8 D CA 1.135 55.143 54.000 0.013 0.000 0.879 8 D CB -0.519 40.290 40.800 0.014 0.000 0.921 8 D HN 0.150 nan 8.370 nan 0.000 0.510 9 A N 0.712 123.541 122.820 0.015 0.000 2.030 9 A HA -0.049 4.276 4.320 0.008 0.000 0.215 9 A C 1.692 179.284 177.584 0.014 0.000 1.164 9 A CA 0.570 52.616 52.037 0.015 0.000 0.697 9 A CB -0.467 18.541 19.000 0.013 0.000 0.827 9 A HN 0.415 nan 8.150 nan 0.000 0.457 10 N N -0.176 118.532 118.700 0.012 0.000 2.353 10 N HA 0.247 4.992 4.740 0.008 0.000 0.185 10 N C 0.707 176.225 175.510 0.013 0.000 1.098 10 N CA 0.448 53.505 53.050 0.012 0.000 0.872 10 N CB 0.019 38.511 38.487 0.009 0.000 0.970 10 N HN 0.274 nan 8.380 nan 0.000 0.467 11 A N 1.495 124.324 122.820 0.014 0.000 2.540 11 A HA 0.339 4.664 4.320 0.008 0.000 0.239 11 A C 0.226 177.823 177.584 0.021 0.000 1.061 11 A CA -0.025 52.021 52.037 0.015 0.000 0.758 11 A CB 0.104 19.112 19.000 0.015 0.000 0.991 11 A HN 0.503 nan 8.150 nan 0.000 0.502 12 S N 1.468 117.181 115.700 0.021 0.000 2.540 12 S HA 0.751 5.225 4.470 0.008 0.000 0.275 12 S C -0.493 174.124 174.600 0.028 0.000 1.123 12 S CA -0.462 57.757 58.200 0.032 0.000 0.907 12 S CB 1.062 64.283 63.200 0.034 0.000 1.081 12 S HN 1.364 nan 8.310 nan 0.000 0.476 13 I N -0.765 119.829 120.570 0.040 0.000 3.002 13 I HA 0.943 5.118 4.170 0.008 0.000 0.310 13 I C -0.587 175.545 176.117 0.025 0.000 1.087 13 I CA -0.944 60.367 61.300 0.018 0.000 1.017 13 I CB 2.360 40.365 38.000 0.010 0.000 1.226 13 I HN 0.821 nan 8.210 nan 0.000 0.443 14 S N 2.326 117.983 115.700 -0.072 0.000 2.569 14 S HA 0.838 5.312 4.470 0.008 0.000 0.280 14 S C -1.004 173.331 174.600 -0.442 0.000 1.111 14 S CA -0.648 57.391 58.200 -0.269 0.000 0.887 14 S CB 1.967 65.129 63.200 -0.064 0.000 1.095 14 S HN 0.611 nan 8.310 nan 0.000 0.476 15 V N 2.424 121.777 119.914 -0.936 0.000 2.555 15 V HA 0.806 4.931 4.120 0.008 0.000 0.302 15 V C 0.126 176.086 176.094 -0.224 0.000 1.038 15 V CA -0.523 61.507 62.300 -0.449 0.000 0.887 15 V CB 1.672 33.293 31.823 -0.336 0.000 0.991 15 V HN 1.151 nan 8.190 nan 0.000 0.434 16 S N 3.780 119.506 115.700 0.044 0.000 2.568 16 S HA 0.842 5.317 4.470 0.008 0.000 0.302 16 S C -1.186 173.700 174.600 0.476 0.000 1.082 16 S CA -0.666 57.679 58.200 0.241 0.000 1.009 16 S CB 1.978 65.306 63.200 0.214 0.000 1.069 16 S HN 0.861 nan 8.310 nan 0.000 0.500 17 Y N 0.727 121.225 120.300 0.330 0.000 2.524 17 Y HA 0.689 5.243 4.550 0.008 0.000 0.347 17 Y C -1.094 174.747 175.900 -0.098 0.000 1.005 17 Y CA -0.751 57.473 58.100 0.206 0.000 1.025 17 Y CB 1.667 40.229 38.460 0.169 0.000 1.275 17 Y HN 0.946 nan 8.280 nan 0.000 0.460 18 K N 6.062 125.830 120.400 -1.054 0.000 2.507 18 K HA 0.534 4.859 4.320 0.008 0.000 0.251 18 K C -1.191 174.641 176.600 -1.279 0.000 0.943 18 K CA -0.778 54.770 56.287 -1.233 0.000 0.794 18 K CB 0.875 32.517 32.500 -1.429 0.000 1.188 18 K HN 0.930 nan 8.250 nan 0.000 0.428 19 C N 1.955 120.593 119.300 -1.103 0.000 2.652 19 C HA 0.737 5.202 4.460 0.008 0.000 0.412 19 C C 1.084 175.846 174.990 -0.380 0.000 1.294 19 C CA -0.523 58.133 59.018 -0.603 0.000 2.127 19 C CB -0.233 27.367 27.740 -0.234 0.000 2.691 19 C HN 0.856 nan 8.230 nan 0.000 0.615 20 G N 1.401 110.043 108.800 -0.264 0.000 2.532 20 G HA2 0.570 4.535 3.960 0.008 0.000 0.291 20 G HA3 0.570 4.535 3.960 0.008 0.000 0.291 20 G C 0.008 174.845 174.900 -0.106 0.000 1.349 20 G CA -0.069 44.908 45.100 -0.205 0.000 1.038 20 G HN 1.818 nan 8.290 nan 0.000 0.518 21 V N -1.795 118.064 119.914 -0.092 0.000 2.834 21 V HA 0.684 4.809 4.120 0.008 0.000 0.301 21 V C -0.157 175.921 176.094 -0.026 0.000 1.066 21 V CA -0.754 61.517 62.300 -0.050 0.000 1.052 21 V CB 0.878 32.670 31.823 -0.052 0.000 1.021 21 V HN 0.890 nan 8.190 nan 0.000 0.480 22 K N 1.569 121.968 120.400 -0.001 0.000 2.316 22 K HA 0.737 5.062 4.320 0.008 0.000 0.251 22 K C -0.693 175.909 176.600 0.004 0.000 0.934 22 K CA -0.688 55.603 56.287 0.008 0.000 0.802 22 K CB 2.357 34.873 32.500 0.027 0.000 1.171 22 K HN 0.814 nan 8.250 nan 0.000 0.426 23 D N 1.079 121.481 120.400 0.003 0.000 2.443 23 D HA 0.328 4.973 4.640 0.008 0.000 0.249 23 D C 0.867 177.170 176.300 0.005 0.000 1.218 23 D CA -0.372 53.628 54.000 0.001 0.000 1.108 23 D CB 0.629 41.426 40.800 -0.005 0.000 1.197 23 D HN 0.537 nan 8.370 nan 0.000 0.600 24 G N -2.093 106.709 108.800 0.002 0.000 2.939 24 G HA2 0.066 4.031 3.960 0.008 0.000 0.216 24 G HA3 0.066 4.031 3.960 0.008 0.000 0.216 24 G C 1.021 175.921 174.900 0.001 0.000 1.125 24 G CA 0.559 45.661 45.100 0.002 0.000 0.766 24 G HN 0.473 nan 8.290 nan 0.000 0.541 25 T N 1.244 115.798 114.554 0.000 0.000 2.851 25 T HA 0.076 4.430 4.350 0.008 0.000 0.262 25 T C 1.299 175.999 174.700 -0.000 0.000 1.043 25 T CA 0.860 62.958 62.100 -0.003 0.000 1.140 25 T CB -0.027 68.837 68.868 -0.005 0.000 0.872 25 T HN 0.303 nan 8.240 nan 0.000 0.446 26 K N 0.960 121.369 120.400 0.015 0.000 3.341 26 K HA -0.150 4.175 4.320 0.008 0.000 0.305 26 K C -0.114 176.523 176.600 0.063 0.000 1.270 26 K CA 1.006 57.316 56.287 0.038 0.000 0.897 26 K CB -1.937 30.581 32.500 0.028 0.000 1.264 26 K HN 0.632 nan 8.250 nan 0.000 0.468 27 N N 0.299 119.022 118.700 0.038 0.000 2.279 27 N HA 0.031 4.776 4.740 0.008 0.000 0.226 27 N C -0.764 174.858 175.510 0.186 0.000 1.126 27 N CA -0.135 52.919 53.050 0.006 0.000 0.846 27 N CB 0.712 39.146 38.487 -0.088 0.000 1.050 27 N HN 0.011 nan 8.380 nan 0.000 0.502 28 T N 1.024 115.712 114.554 0.223 0.000 2.937 28 T HA 0.433 4.788 4.350 0.008 0.000 0.297 28 T C -0.115 174.624 174.700 0.065 0.000 0.991 28 T CA -0.488 61.705 62.100 0.154 0.000 0.990 28 T CB 1.457 70.352 68.868 0.043 0.000 0.991 28 T HN 0.057 nan 8.240 nan 0.000 0.440 29 I N 3.600 124.129 120.570 -0.069 0.000 2.325 29 I HA 0.394 4.569 4.170 0.008 0.000 0.291 29 I C 0.552 176.525 176.117 -0.240 0.000 1.019 29 I CA -0.438 60.729 61.300 -0.221 0.000 1.302 29 I CB 0.752 38.474 38.000 -0.464 0.000 1.401 29 I HN 0.297 nan 8.210 nan 0.000 0.485 30 R N 5.246 125.608 120.500 -0.230 0.000 2.494 30 R HA 0.874 5.219 4.340 0.008 0.000 0.305 30 R C -1.001 175.042 176.300 -0.428 0.000 0.959 30 R CA -0.682 55.223 56.100 -0.325 0.000 0.864 30 R CB 2.240 32.416 30.300 -0.207 0.000 1.159 30 R HN 0.735 nan 8.270 nan 0.000 0.446 31 A N 1.355 123.735 122.820 -0.733 0.000 2.610 31 A HA 0.689 5.014 4.320 0.008 0.000 0.291 31 A C -1.174 176.007 177.584 -0.672 0.000 1.086 31 A CA -0.667 50.963 52.037 -0.678 0.000 0.677 31 A CB 2.273 20.940 19.000 -0.556 0.000 1.278 31 A HN 0.511 nan 8.150 nan 0.000 0.414 32 T N 1.495 115.835 114.554 -0.357 0.000 2.881 32 T HA 0.645 5.000 4.350 0.008 0.000 0.290 32 T C -0.226 174.622 174.700 0.247 0.000 1.000 32 T CA -0.129 61.956 62.100 -0.026 0.000 0.978 32 T CB 0.873 69.760 68.868 0.031 0.000 0.997 32 T HN 0.989 nan 8.240 nan 0.000 0.443 33 I N 0.419 121.251 120.570 0.436 0.000 2.957 33 I HA 0.871 5.046 4.170 0.008 0.000 0.310 33 I C -0.896 175.437 176.117 0.361 0.000 1.063 33 I CA -0.986 60.600 61.300 0.478 0.000 1.033 33 I CB 2.274 40.570 38.000 0.494 0.000 1.230 33 I HN 0.390 nan 8.210 nan 0.000 0.447 34 N N 3.497 122.347 118.700 0.251 0.000 2.397 34 N HA 0.519 5.264 4.740 0.008 0.000 0.291 34 N C -1.752 173.795 175.510 0.061 0.000 1.065 34 N CA -0.498 52.603 53.050 0.086 0.000 0.884 34 N CB 2.025 40.442 38.487 -0.116 0.000 1.551 34 N HN 0.734 nan 8.380 nan 0.000 0.487 35 I N 2.213 122.815 120.570 0.052 0.000 2.339 35 I HA 0.325 4.500 4.170 0.008 0.000 0.290 35 I C 0.299 176.400 176.117 -0.027 0.000 0.994 35 I CA -0.654 60.652 61.300 0.011 0.000 1.191 35 I CB 1.329 39.349 38.000 0.032 0.000 1.343 35 I HN 0.304 nan 8.210 nan 0.000 0.458 36 K N 5.109 125.480 120.400 -0.048 0.000 2.207 36 K HA 0.329 4.654 4.320 0.008 0.000 0.255 36 K C -0.467 176.112 176.600 -0.036 0.000 0.941 36 K CA -0.762 55.500 56.287 -0.042 0.000 0.825 36 K CB 1.352 33.827 32.500 -0.041 0.000 1.119 36 K HN 0.423 nan 8.250 nan 0.000 0.430 37 N N 2.285 120.968 118.700 -0.030 0.000 2.469 37 N HA 0.032 4.777 4.740 0.008 0.000 0.239 37 N C -0.157 175.347 175.510 -0.011 0.000 1.053 37 N CA -0.142 52.895 53.050 -0.021 0.000 0.937 37 N CB 0.991 39.462 38.487 -0.027 0.000 1.163 37 N HN 0.692 nan 8.380 nan 0.000 0.509 38 T N -0.465 114.088 114.554 -0.001 0.000 3.122 38 T HA 0.303 4.658 4.350 0.008 0.000 0.250 38 T C 0.962 175.668 174.700 0.010 0.000 1.067 38 T CA -0.278 61.827 62.100 0.007 0.000 0.966 38 T CB 0.194 69.074 68.868 0.021 0.000 1.002 38 T HN 0.284 nan 8.240 nan 0.000 0.542 39 G N 1.281 110.085 108.800 0.007 0.000 2.736 39 G HA2 0.462 4.427 3.960 0.008 0.000 0.229 39 G HA3 0.462 4.427 3.960 0.008 0.000 0.229 39 G C 0.687 175.588 174.900 0.002 0.000 1.380 39 G CA 0.070 45.174 45.100 0.007 0.000 1.040 39 G HN 0.315 nan 8.290 nan 0.000 0.568 40 T N -3.036 111.520 114.554 0.002 0.000 3.040 40 T HA 0.303 4.658 4.350 0.008 0.000 0.266 40 T C 0.665 175.364 174.700 -0.002 0.000 1.005 40 T CA 0.691 62.791 62.100 -0.000 0.000 0.906 40 T CB -0.107 68.762 68.868 0.001 0.000 1.082 40 T HN 0.805 nan 8.240 nan 0.000 0.531 41 T N 0.009 114.561 114.554 -0.003 0.000 2.908 41 T HA 0.703 5.058 4.350 0.008 0.000 0.290 41 T C -3.369 171.324 174.700 -0.011 0.000 1.034 41 T CA -2.420 59.677 62.100 -0.006 0.000 1.010 41 T CB 1.805 70.671 68.868 -0.004 0.000 1.068 41 T HN -0.194 nan 8.240 nan 0.000 0.481 42 P HA 0.378 nan 4.420 nan 0.000 0.269 42 P C -0.913 176.372 177.300 -0.026 0.000 1.209 42 P CA -0.486 62.600 63.100 -0.024 0.000 0.776 42 P CB 0.652 32.337 31.700 -0.026 0.000 0.876 43 V N 2.642 122.533 119.914 -0.037 0.000 2.760 43 V HA 0.359 4.484 4.120 0.008 0.000 0.309 43 V C -0.632 175.423 176.094 -0.065 0.000 1.077 43 V CA -0.964 61.313 62.300 -0.038 0.000 0.910 43 V CB 1.808 33.614 31.823 -0.027 0.000 1.008 43 V HN 0.535 nan 8.190 nan 0.000 0.424 44 N N 4.358 123.024 118.700 -0.057 0.000 2.472 44 N HA 0.303 5.048 4.740 0.008 0.000 0.277 44 N C 0.985 176.434 175.510 -0.103 0.000 1.081 44 N CA -0.522 52.480 53.050 -0.079 0.000 0.973 44 N CB 1.184 39.642 38.487 -0.048 0.000 1.105 44 N HN 0.760 nan 8.380 nan 0.000 0.470 45 L N 2.360 123.466 121.223 -0.196 0.000 2.191 45 L HA -0.167 4.178 4.340 0.008 0.000 0.212 45 L C 2.406 179.240 176.870 -0.060 0.000 1.103 45 L CA 0.845 55.511 54.840 -0.291 0.000 0.769 45 L CB -0.383 41.285 42.059 -0.652 0.000 0.908 45 L HN 0.697 nan 8.230 nan 0.000 0.438 46 S N -1.784 113.900 115.700 -0.026 0.000 2.507 46 S HA -0.140 4.335 4.470 0.008 0.000 0.235 46 S C 1.259 175.900 174.600 0.068 0.000 0.988 46 S CA 0.929 59.163 58.200 0.057 0.000 0.944 46 S CB -0.229 62.983 63.200 0.020 0.000 0.762 46 S HN 0.383 nan 8.310 nan 0.000 0.526 47 D N 0.866 121.295 120.400 0.049 0.000 2.339 47 D HA 0.335 4.980 4.640 0.008 0.000 0.217 47 D C 0.071 176.431 176.300 0.100 0.000 1.050 47 D CA 0.112 54.147 54.000 0.059 0.000 0.856 47 D CB 0.205 41.026 40.800 0.036 0.000 0.922 47 D HN 0.477 nan 8.370 nan 0.000 0.518 48 I N 0.997 121.657 120.570 0.149 0.000 2.359 48 I HA 0.217 4.392 4.170 0.008 0.000 0.294 48 I C 0.282 176.562 176.117 0.272 0.000 0.987 48 I CA -0.427 60.997 61.300 0.207 0.000 1.225 48 I CB 1.378 39.483 38.000 0.174 0.000 1.366 48 I HN -0.482 nan 8.210 nan 0.000 0.466 49 K N 4.658 125.206 120.400 0.247 0.000 2.375 49 K HA 0.763 5.088 4.320 0.008 0.000 0.249 49 K C -1.446 175.329 176.600 0.291 0.000 0.942 49 K CA -0.750 55.652 56.287 0.191 0.000 0.806 49 K CB 2.987 35.537 32.500 0.083 0.000 1.227 49 K HN 0.236 nan 8.250 nan 0.000 0.430 50 V N 2.405 122.426 119.914 0.177 0.000 2.656 50 V HA 0.492 4.617 4.120 0.008 0.000 0.307 50 V C -0.669 175.494 176.094 0.116 0.000 1.051 50 V CA -0.917 61.505 62.300 0.204 0.000 0.893 50 V CB 1.889 33.820 31.823 0.180 0.000 0.999 50 V HN 0.670 nan 8.190 nan 0.000 0.426 51 R N 2.576 123.180 120.500 0.172 0.000 2.599 51 R HA 0.537 4.882 4.340 0.008 0.000 0.295 51 R C -1.787 174.520 176.300 0.011 0.000 0.963 51 R CA -0.746 55.311 56.100 -0.071 0.000 0.883 51 R CB 2.515 32.556 30.300 -0.432 0.000 1.171 51 R HN 0.742 nan 8.270 nan 0.000 0.450 52 Y N 2.405 122.650 120.300 -0.092 0.000 2.328 52 Y HA 0.339 4.894 4.550 0.008 0.000 0.333 52 Y C -1.454 174.592 175.900 0.244 0.000 0.958 52 Y CA -0.872 57.335 58.100 0.178 0.000 1.167 52 Y CB 0.958 39.565 38.460 0.245 0.000 1.151 52 Y HN 0.551 nan 8.280 nan 0.000 0.470 53 W N 8.572 129.931 121.300 0.099 0.000 2.433 53 W HA 0.590 5.256 4.660 0.010 0.000 0.315 53 W C -1.136 175.561 176.519 0.297 0.000 1.087 53 W CA -0.820 56.672 57.345 0.245 0.000 1.205 53 W CB 0.906 30.446 29.460 0.133 0.000 1.288 53 W HN 0.474 nan 8.180 nan 0.000 0.504 54 F N -0.545 119.589 119.950 0.306 0.000 2.741 54 F HA 0.768 5.300 4.527 0.008 0.000 0.313 54 F C -0.421 175.498 175.800 0.199 0.000 1.153 54 F CA -1.569 56.568 58.000 0.229 0.000 0.931 54 F CB 1.132 40.277 39.000 0.242 0.000 1.335 54 F HN 0.135 nan 8.300 nan 0.000 0.460 55 T N -1.242 113.465 114.554 0.255 0.000 2.767 55 T HA 0.355 4.710 4.350 0.008 0.000 0.284 55 T C 0.588 175.443 174.700 0.258 0.000 0.973 55 T CA -0.015 62.160 62.100 0.124 0.000 0.996 55 T CB 1.270 70.222 68.868 0.139 0.000 0.927 55 T HN 0.948 nan 8.240 nan 0.000 0.456 56 S N 1.312 117.089 115.700 0.128 0.000 2.562 56 S HA 0.034 4.509 4.470 0.008 0.000 0.221 56 S C 0.382 175.185 174.600 0.339 0.000 0.975 56 S CA -0.052 58.373 58.200 0.374 0.000 0.918 56 S CB -0.648 62.675 63.200 0.205 0.000 0.772 56 S HN 0.805 nan 8.310 nan 0.000 0.531 57 D N 1.018 121.544 120.400 0.210 0.000 2.723 57 D HA -0.156 4.489 4.640 0.008 0.000 0.236 57 D C 1.013 177.359 176.300 0.076 0.000 1.138 57 D CA 1.272 55.357 54.000 0.143 0.000 0.676 57 D CB -1.828 39.079 40.800 0.178 0.000 1.069 57 D HN 0.895 nan 8.370 nan 0.000 0.430 58 G N -0.776 108.062 108.800 0.063 0.000 2.234 58 G HA2 -0.320 3.645 3.960 0.008 0.000 0.235 58 G HA3 -0.320 3.645 3.960 0.008 0.000 0.235 58 G C 0.191 175.104 174.900 0.021 0.000 0.997 58 G CA 0.038 45.155 45.100 0.030 0.000 0.623 58 G HN 0.411 nan 8.290 nan 0.000 0.514 59 N N 1.368 120.088 118.700 0.034 0.000 2.438 59 N HA 0.229 4.973 4.740 0.008 0.000 0.267 59 N C 0.985 176.530 175.510 0.057 0.000 1.222 59 N CA 0.117 53.182 53.050 0.024 0.000 0.930 59 N CB 1.048 39.548 38.487 0.022 0.000 1.083 59 N HN 0.295 nan 8.380 nan 0.000 0.476 60 E N 0.893 121.113 120.200 0.032 0.000 2.318 60 E HA -0.044 4.311 4.350 0.008 0.000 0.193 60 E C 0.037 176.665 176.600 0.045 0.000 0.998 60 E CA 0.638 57.057 56.400 0.031 0.000 0.859 60 E CB 0.349 30.057 29.700 0.013 0.000 0.812 60 E HN 0.493 nan 8.360 nan 0.000 0.492 61 Q N 1.488 121.319 119.800 0.052 0.000 2.325 61 Q HA 0.260 4.604 4.340 0.008 0.000 0.262 61 Q C -1.201 174.874 176.000 0.126 0.000 0.968 61 Q CA -0.232 55.613 55.803 0.069 0.000 0.877 61 Q CB 0.727 29.491 28.738 0.044 0.000 1.253 61 Q HN -0.089 nan 8.270 nan 0.000 0.448 62 N N 4.126 122.928 118.700 0.169 0.000 2.504 62 N HA 0.348 5.093 4.740 0.008 0.000 0.280 62 N C -1.316 174.320 175.510 0.210 0.000 1.052 62 N CA -0.576 52.637 53.050 0.271 0.000 0.887 62 N CB 1.319 40.057 38.487 0.419 0.000 1.323 62 N HN 0.460 nan 8.380 nan 0.000 0.509 63 N N 1.538 120.347 118.700 0.182 0.000 2.400 63 N HA 0.298 5.043 4.740 0.008 0.000 0.288 63 N C -0.997 174.612 175.510 0.164 0.000 1.024 63 N CA -0.321 52.817 53.050 0.147 0.000 0.894 63 N CB 1.725 40.268 38.487 0.093 0.000 1.173 63 N HN 0.451 nan 8.380 nan 0.000 0.487 64 F N 3.055 123.027 119.950 0.037 0.000 2.404 64 F HA 0.493 5.023 4.527 0.006 0.000 0.345 64 F C -0.282 175.532 175.800 0.023 0.000 1.110 64 F CA -0.616 57.396 58.000 0.020 0.000 1.130 64 F CB 0.723 39.702 39.000 -0.034 0.000 1.129 64 F HN 0.187 nan 8.300 nan 0.000 0.500 65 V N 3.951 123.403 119.914 -0.769 0.000 2.760 65 V HA 0.420 4.545 4.120 0.008 0.000 0.309 65 V C -0.806 174.779 176.094 -0.848 0.000 1.077 65 V CA -1.277 60.635 62.300 -0.648 0.000 0.910 65 V CB 0.647 32.322 31.823 -0.247 0.000 1.008 65 V HN 1.037 nan 8.190 nan 0.000 0.424 66 C N 3.408 122.379 119.300 -0.549 0.000 2.307 66 C HA 0.552 5.016 4.460 0.008 0.000 0.340 66 C C 1.091 176.039 174.990 -0.070 0.000 1.275 66 C CA 0.040 58.941 59.018 -0.195 0.000 1.811 66 C CB 0.088 27.853 27.740 0.042 0.000 2.372 66 C HN 1.004 nan 8.230 nan 0.000 0.531 67 D N 1.823 122.217 120.400 -0.011 0.000 2.366 67 D HA 0.147 4.792 4.640 0.008 0.000 0.205 67 D C -0.597 175.774 176.300 0.118 0.000 1.022 67 D CA 1.024 55.039 54.000 0.025 0.000 0.868 67 D CB 0.314 41.120 40.800 0.010 0.000 0.953 67 D HN 0.725 nan 8.370 nan 0.000 0.514 68 Y N -0.077 120.208 120.300 -0.025 0.000 2.521 68 Y HA 0.480 5.037 4.550 0.011 0.000 0.328 68 Y C -2.008 173.841 175.900 -0.085 0.000 1.151 68 Y CA -1.099 56.971 58.100 -0.049 0.000 1.054 68 Y CB 1.223 39.658 38.460 -0.043 0.000 1.338 68 Y HN -0.136 nan 8.280 nan 0.000 0.453 69 A N 2.815 124.950 122.820 -1.142 0.000 2.566 69 A HA 0.702 5.027 4.320 0.008 0.000 0.297 69 A C -0.058 176.723 177.584 -1.339 0.000 1.059 69 A CA -0.252 51.103 52.037 -1.137 0.000 0.691 69 A CB 0.915 19.329 19.000 -0.976 0.000 1.282 69 A HN 1.555 nan 8.150 nan 0.000 0.401 70 A N 0.971 123.190 122.820 -1.002 0.000 1.978 70 A HA 0.075 4.400 4.320 0.008 0.000 0.220 70 A C 1.337 178.720 177.584 -0.334 0.000 1.170 70 A CA 2.250 54.002 52.037 -0.475 0.000 0.636 70 A CB -0.869 18.054 19.000 -0.128 0.000 0.810 70 A HN 1.717 nan 8.150 nan 0.000 0.448 71 F N -2.006 117.865 119.950 -0.131 0.000 2.765 71 F HA 0.511 5.040 4.527 0.003 0.000 0.302 71 F C 0.798 176.560 175.800 -0.063 0.000 1.111 71 F CA -0.575 57.381 58.000 -0.074 0.000 1.359 71 F CB -0.785 38.181 39.000 -0.056 0.000 1.097 71 F HN 0.438 nan 8.300 nan 0.000 0.577 72 G N 0.516 109.191 108.800 -0.207 0.000 3.014 72 G HA2 0.011 3.976 3.960 0.008 0.000 0.683 72 G HA3 0.011 3.976 3.960 0.008 0.000 0.683 72 G C 0.327 175.177 174.900 -0.084 0.000 1.271 72 G CA -0.379 44.664 45.100 -0.095 0.000 0.843 72 G HN 0.496 nan 8.290 nan 0.000 0.612 73 T N -1.256 113.236 114.554 -0.103 0.000 2.881 73 T HA -0.116 4.239 4.350 0.008 0.000 0.270 73 T C 1.839 176.571 174.700 0.053 0.000 1.068 73 T CA 2.142 64.222 62.100 -0.033 0.000 1.131 73 T CB -0.224 68.629 68.868 -0.026 0.000 0.871 73 T HN 0.869 nan 8.240 nan 0.000 0.479 74 D N 1.382 121.816 120.400 0.057 0.000 2.350 74 D HA -0.112 4.533 4.640 0.008 0.000 0.216 74 D C 1.532 177.903 176.300 0.118 0.000 0.968 74 D CA 0.569 54.614 54.000 0.076 0.000 0.894 74 D CB -0.183 40.652 40.800 0.057 0.000 0.909 74 D HN 0.361 nan 8.370 nan 0.000 0.520 75 K N 0.509 121.027 120.400 0.195 0.000 2.404 75 K HA 0.169 4.494 4.320 0.008 0.000 0.194 75 K C 0.148 176.941 176.600 0.323 0.000 1.023 75 K CA -0.080 56.367 56.287 0.267 0.000 1.094 75 K CB 1.629 34.368 32.500 0.398 0.000 0.841 75 K HN 0.093 nan 8.250 nan 0.000 0.523 76 V N 2.094 122.158 119.914 0.250 0.000 2.459 76 V HA 0.260 4.385 4.120 0.008 0.000 0.295 76 V C -0.212 175.906 176.094 0.040 0.000 1.029 76 V CA -0.762 61.616 62.300 0.130 0.000 0.874 76 V CB 1.668 33.619 31.823 0.213 0.000 0.985 76 V HN 0.055 nan 8.190 nan 0.000 0.438 77 K N 2.464 122.780 120.400 -0.139 0.000 2.328 77 K HA 0.848 5.173 4.320 0.008 0.000 0.246 77 K C -0.157 176.227 176.600 -0.361 0.000 0.955 77 K CA -0.646 55.570 56.287 -0.118 0.000 0.817 77 K CB 2.544 34.967 32.500 -0.129 0.000 1.208 77 K HN 0.880 nan 8.250 nan 0.000 0.432 78 G N 1.374 109.935 108.800 -0.398 0.000 2.667 78 G HA2 0.697 4.662 3.960 0.008 0.000 0.298 78 G HA3 0.697 4.662 3.960 0.008 0.000 0.298 78 G C -1.375 173.288 174.900 -0.395 0.000 1.377 78 G CA -0.528 44.025 45.100 -0.911 0.000 0.964 78 G HN 0.457 nan 8.290 nan 0.000 0.493 79 I N 1.175 121.535 120.570 -0.350 0.000 2.499 79 I HA 0.338 4.513 4.170 0.008 0.000 0.288 79 I C -0.649 175.354 176.117 -0.189 0.000 1.048 79 I CA -1.014 60.172 61.300 -0.190 0.000 1.062 79 I CB 2.631 40.531 38.000 -0.166 0.000 1.238 79 I HN 0.158 nan 8.210 nan 0.000 0.426 80 V N 6.832 126.673 119.914 -0.121 0.000 2.370 80 V HA 0.441 4.566 4.120 0.008 0.000 0.283 80 V C -0.086 175.865 176.094 -0.239 0.000 1.023 80 V CA -0.645 61.586 62.300 -0.117 0.000 0.857 80 V CB 1.461 33.325 31.823 0.067 0.000 0.985 80 V HN 0.582 nan 8.190 nan 0.000 0.443 81 K N 3.904 124.003 120.400 -0.502 0.000 2.316 81 K HA 0.531 4.856 4.320 0.008 0.000 0.251 81 K C -0.642 175.670 176.600 -0.481 0.000 0.934 81 K CA -0.965 55.005 56.287 -0.528 0.000 0.802 81 K CB 2.709 34.757 32.500 -0.754 0.000 1.171 81 K HN 0.499 nan 8.250 nan 0.000 0.426 82 K N 2.110 122.353 120.400 -0.261 0.000 2.295 82 K HA 0.262 4.587 4.320 0.008 0.000 0.270 82 K C 0.135 176.678 176.600 -0.095 0.000 1.011 82 K CA -0.031 56.157 56.287 -0.164 0.000 0.953 82 K CB 0.554 32.997 32.500 -0.094 0.000 0.956 82 K HN 0.448 nan 8.250 nan 0.000 0.477 83 I N 2.778 123.338 120.570 -0.017 0.000 2.354 83 I HA 0.037 4.212 4.170 0.008 0.000 0.292 83 I C 1.429 177.566 176.117 0.034 0.000 0.989 83 I CA -0.236 61.110 61.300 0.077 0.000 1.188 83 I CB 1.504 39.597 38.000 0.155 0.000 1.342 83 I HN 0.623 nan 8.210 nan 0.000 0.457 84 E N 4.110 124.331 120.200 0.034 0.000 2.102 84 E HA -0.073 4.282 4.350 0.008 0.000 0.190 84 E C 0.682 177.293 176.600 0.018 0.000 0.971 84 E CA 0.371 56.782 56.400 0.017 0.000 0.821 84 E CB -0.022 29.685 29.700 0.013 0.000 0.777 84 E HN 0.625 nan 8.360 nan 0.000 0.460 85 N N 2.244 120.960 118.700 0.027 0.000 2.739 85 N HA 0.003 4.748 4.740 0.008 0.000 0.266 85 N C -0.657 174.862 175.510 0.015 0.000 1.168 85 N CA 0.048 53.108 53.050 0.016 0.000 1.055 85 N CB 0.474 38.969 38.487 0.014 0.000 1.393 85 N HN -0.143 nan 8.380 nan 0.000 0.514 86 S N 1.919 117.625 115.700 0.010 0.000 2.603 86 S HA 0.433 4.908 4.470 0.008 0.000 0.268 86 S C -0.244 174.347 174.600 -0.016 0.000 1.317 86 S CA -0.544 57.660 58.200 0.006 0.000 1.012 86 S CB 1.026 64.231 63.200 0.009 0.000 0.926 86 S HN 0.458 nan 8.310 nan 0.000 0.539 87 V N 1.446 121.343 119.914 -0.028 0.000 3.087 87 V HA 0.678 4.802 4.120 0.008 0.000 0.306 87 V C -3.115 172.945 176.094 -0.057 0.000 1.187 87 V CA -2.531 59.727 62.300 -0.070 0.000 0.999 87 V CB 1.382 33.120 31.823 -0.141 0.000 1.049 87 V HN 0.673 nan 8.190 nan 0.000 0.431 88 P HA 0.367 nan 4.420 nan 0.000 0.262 88 P C 0.928 178.246 177.300 0.030 0.000 1.199 88 P CA 1.980 65.077 63.100 -0.004 0.000 0.763 88 P CB 0.679 32.382 31.700 0.005 0.000 0.790 89 G N 2.415 111.266 108.800 0.084 0.000 2.179 89 G HA2 -0.065 3.899 3.960 0.008 0.000 0.260 89 G HA3 -0.065 3.899 3.960 0.008 0.000 0.260 89 G C 0.168 175.169 174.900 0.169 0.000 0.977 89 G CA -0.022 45.176 45.100 0.164 0.000 0.641 89 G HN 0.903 nan 8.290 nan 0.000 0.533 90 A N 0.049 122.920 122.820 0.085 0.000 2.456 90 A HA 0.661 4.986 4.320 0.008 0.000 0.288 90 A C 0.020 177.638 177.584 0.057 0.000 1.042 90 A CA 0.550 52.654 52.037 0.112 0.000 0.738 90 A CB 1.050 20.174 19.000 0.207 0.000 1.266 90 A HN 0.676 nan 8.150 nan 0.000 0.407 91 D N 0.627 121.026 120.400 -0.002 0.000 2.431 91 D HA 0.265 4.910 4.640 0.008 0.000 0.213 91 D C 0.104 176.343 176.300 -0.102 0.000 1.130 91 D CA 0.363 54.347 54.000 -0.027 0.000 0.834 91 D CB 0.534 41.317 40.800 -0.028 0.000 0.985 91 D HN 0.268 nan 8.370 nan 0.000 0.504 92 T N -0.177 114.258 114.554 -0.199 0.000 2.932 92 T HA 0.499 4.854 4.350 0.008 0.000 0.318 92 T C -1.419 173.138 174.700 -0.238 0.000 1.265 92 T CA -0.912 60.945 62.100 -0.405 0.000 1.036 92 T CB 1.612 69.939 68.868 -0.901 0.000 1.209 92 T HN 0.200 nan 8.240 nan 0.000 0.484 93 Y N -1.337 118.831 120.300 -0.221 0.000 2.553 93 Y HA 0.796 5.351 4.550 0.007 0.000 0.347 93 Y C -0.677 175.219 175.900 -0.006 0.000 1.019 93 Y CA -1.576 56.425 58.100 -0.164 0.000 1.032 93 Y CB 0.895 38.971 38.460 -0.640 0.000 1.284 93 Y HN 0.849 nan 8.280 nan 0.000 0.466 94 C N 3.367 122.845 119.300 0.296 0.000 2.281 94 C HA 0.547 5.012 4.460 0.008 0.000 0.325 94 C C -0.429 174.551 174.990 -0.016 0.000 1.282 94 C CA -0.141 58.942 59.018 0.109 0.000 1.640 94 C CB -0.442 27.395 27.740 0.161 0.000 2.288 94 C HN 0.982 nan 8.230 nan 0.000 0.507 95 E N 5.645 125.777 120.200 -0.113 0.000 2.113 95 E HA 0.532 4.887 4.350 0.008 0.000 0.273 95 E C -0.944 175.437 176.600 -0.366 0.000 0.924 95 E CA -0.382 55.930 56.400 -0.147 0.000 0.764 95 E CB 0.785 30.469 29.700 -0.028 0.000 1.104 95 E HN 0.771 nan 8.360 nan 0.000 0.406 96 I N 3.895 124.228 120.570 -0.394 0.000 2.359 96 I HA 0.274 4.449 4.170 0.008 0.000 0.294 96 I C 0.059 175.888 176.117 -0.479 0.000 0.987 96 I CA -0.293 60.666 61.300 -0.569 0.000 1.225 96 I CB 1.522 39.203 38.000 -0.533 0.000 1.366 96 I HN 0.521 nan 8.210 nan 0.000 0.466 97 S N 5.107 120.437 115.700 -0.616 0.000 2.685 97 S HA 0.763 5.238 4.470 0.008 0.000 0.282 97 S C -1.038 173.088 174.600 -0.790 0.000 1.159 97 S CA -0.789 57.094 58.200 -0.528 0.000 0.833 97 S CB 1.930 65.001 63.200 -0.215 0.000 1.151 97 S HN 0.308 nan 8.310 nan 0.000 0.485 98 F N 0.699 120.642 119.950 -0.012 0.000 2.576 98 F HA 0.613 5.143 4.527 0.005 0.000 0.313 98 F C 0.907 176.691 175.800 -0.027 0.000 1.078 98 F CA -0.615 57.381 58.000 -0.007 0.000 0.921 98 F CB 2.238 41.203 39.000 -0.057 0.000 1.232 98 F HN 0.867 nan 8.300 nan 0.000 0.459 99 T N -2.283 112.368 114.554 0.162 0.000 2.788 99 T HA 0.165 4.520 4.350 0.008 0.000 0.287 99 T C 0.861 175.589 174.700 0.046 0.000 1.007 99 T CA -0.638 61.508 62.100 0.077 0.000 1.005 99 T CB 0.846 69.755 68.868 0.068 0.000 1.012 99 T HN 0.644 nan 8.240 nan 0.000 0.530 100 E N 0.902 121.116 120.200 0.022 0.000 2.265 100 E HA -0.114 4.241 4.350 0.008 0.000 0.196 100 E C 0.961 177.552 176.600 -0.016 0.000 0.996 100 E CA 1.207 57.608 56.400 0.002 0.000 0.832 100 E CB -0.116 29.585 29.700 0.002 0.000 0.756 100 E HN 0.848 nan 8.360 nan 0.000 0.491 101 D N -0.425 119.969 120.400 -0.010 0.000 2.388 101 D HA 0.162 4.807 4.640 0.008 0.000 0.221 101 D C 1.274 177.540 176.300 -0.056 0.000 1.133 101 D CA 0.161 54.147 54.000 -0.023 0.000 0.831 101 D CB 0.175 40.976 40.800 0.001 0.000 0.962 101 D HN -0.004 nan 8.370 nan 0.000 0.502 102 A N 0.468 123.218 122.820 -0.116 0.000 2.015 102 A HA 0.442 4.767 4.320 0.008 0.000 0.219 102 A C 1.490 178.806 177.584 -0.448 0.000 1.163 102 A CA 1.113 52.954 52.037 -0.326 0.000 0.646 102 A CB -0.588 18.143 19.000 -0.448 0.000 0.806 102 A HN 0.716 nan 8.150 nan 0.000 0.448 103 G N -1.885 106.745 108.800 -0.284 0.000 2.409 103 G HA2 0.062 4.027 3.960 0.008 0.000 0.421 103 G HA3 0.062 4.027 3.960 0.008 0.000 0.421 103 G C -0.637 174.126 174.900 -0.228 0.000 1.259 103 G CA -0.425 44.541 45.100 -0.223 0.000 1.011 103 G HN 0.552 nan 8.290 nan 0.000 0.497 104 R N -1.061 119.338 120.500 -0.168 0.000 2.803 104 R HA 0.685 5.029 4.340 0.008 0.000 0.276 104 R C -0.562 175.662 176.300 -0.126 0.000 0.978 104 R CA -0.889 55.130 56.100 -0.135 0.000 0.939 104 R CB 1.760 32.010 30.300 -0.084 0.000 1.179 104 R HN 0.414 nan 8.270 nan 0.000 0.472 105 L N 2.344 123.499 121.223 -0.113 0.000 2.280 105 L HA 0.460 4.804 4.340 0.008 0.000 0.287 105 L C 0.355 177.193 176.870 -0.055 0.000 1.023 105 L CA -0.664 54.126 54.840 -0.083 0.000 0.819 105 L CB 1.666 43.671 42.059 -0.089 0.000 1.212 105 L HN 0.729 nan 8.230 nan 0.000 0.420 106 A N 5.783 128.579 122.820 -0.041 0.000 2.386 106 A HA 0.465 4.790 4.320 0.008 0.000 0.246 106 A C -2.326 175.244 177.584 -0.024 0.000 1.089 106 A CA -1.064 50.955 52.037 -0.029 0.000 0.790 106 A CB -0.388 18.599 19.000 -0.022 0.000 1.042 106 A HN 0.455 nan 8.150 nan 0.000 0.497 107 P HA 0.217 nan 4.420 nan 0.000 0.264 107 P C 0.957 178.249 177.300 -0.013 0.000 1.183 107 P CA 1.947 65.038 63.100 -0.013 0.000 0.763 107 P CB 0.478 32.173 31.700 -0.009 0.000 0.807 108 G N 1.901 110.693 108.800 -0.012 0.000 2.189 108 G HA2 -0.192 3.773 3.960 0.008 0.000 0.267 108 G HA3 -0.192 3.773 3.960 0.008 0.000 0.267 108 G C 0.629 175.519 174.900 -0.017 0.000 0.975 108 G CA -0.043 45.050 45.100 -0.012 0.000 0.644 108 G HN 0.893 nan 8.290 nan 0.000 0.537 109 G N -0.736 108.052 108.800 -0.020 0.000 2.476 109 G HA2 0.611 4.576 3.960 0.008 0.000 0.286 109 G HA3 0.611 4.576 3.960 0.008 0.000 0.286 109 G C -0.256 174.627 174.900 -0.027 0.000 1.177 109 G CA 0.639 45.725 45.100 -0.023 0.000 0.870 109 G HN 0.867 nan 8.290 nan 0.000 0.528 110 S N -1.239 114.447 115.700 -0.023 0.000 2.548 110 S HA 0.386 4.861 4.470 0.008 0.000 0.276 110 S C 1.246 175.846 174.600 0.001 0.000 1.129 110 S CA -0.063 58.123 58.200 -0.024 0.000 0.931 110 S CB 1.837 65.013 63.200 -0.040 0.000 1.068 110 S HN 0.947 nan 8.310 nan 0.000 0.480 111 T N 0.515 115.082 114.554 0.021 0.000 2.929 111 T HA 0.251 4.606 4.350 0.008 0.000 0.271 111 T C 1.204 175.940 174.700 0.060 0.000 1.085 111 T CA 0.905 63.061 62.100 0.093 0.000 1.125 111 T CB -0.899 68.061 68.868 0.153 0.000 0.874 111 T HN 1.535 nan 8.240 nan 0.000 0.494 112 G N 1.512 110.315 108.800 0.004 0.000 2.697 112 G HA2 -0.188 3.776 3.960 0.008 0.000 0.240 112 G HA3 -0.188 3.776 3.960 0.008 0.000 0.240 112 G C 0.022 174.932 174.900 0.015 0.000 1.346 112 G CA 0.019 45.100 45.100 -0.032 0.000 0.887 112 G HN 1.356 nan 8.290 nan 0.000 0.569 113 T N -1.309 113.265 114.554 0.033 0.000 2.867 113 T HA 0.480 4.835 4.350 0.008 0.000 0.297 113 T C 0.563 175.399 174.700 0.227 0.000 0.989 113 T CA 0.352 62.533 62.100 0.135 0.000 1.159 113 T CB 0.443 69.402 68.868 0.151 0.000 0.928 113 T HN 0.946 nan 8.240 nan 0.000 0.538 114 I N 6.052 126.776 120.570 0.256 0.000 2.502 114 I HA 0.303 4.477 4.170 0.008 0.000 0.276 114 I C -2.325 173.986 176.117 0.323 0.000 1.057 114 I CA -2.572 58.896 61.300 0.280 0.000 1.163 114 I CB 1.703 39.894 38.000 0.318 0.000 1.288 114 I HN 0.470 nan 8.210 nan 0.000 0.479 115 P HA 0.378 nan 4.420 nan 0.000 0.284 115 P C -1.055 176.335 177.300 0.150 0.000 1.253 115 P CA -0.073 63.093 63.100 0.111 0.000 0.800 115 P CB 0.974 32.696 31.700 0.037 0.000 0.961 116 F N -0.190 119.732 119.950 -0.047 0.000 2.662 116 F HA 0.753 5.285 4.527 0.008 0.000 0.312 116 F C -0.814 174.864 175.800 -0.203 0.000 1.113 116 F CA -1.408 56.489 58.000 -0.172 0.000 0.951 116 F CB 1.676 40.599 39.000 -0.128 0.000 1.344 116 F HN 0.083 nan 8.300 nan 0.000 0.462 117 R N 1.550 122.004 120.500 -0.076 0.000 2.686 117 R HA 0.747 5.092 4.340 0.008 0.000 0.283 117 R C -1.663 174.620 176.300 -0.028 0.000 0.978 117 R CA -0.947 55.087 56.100 -0.111 0.000 0.897 117 R CB 2.791 33.022 30.300 -0.115 0.000 1.192 117 R HN 0.731 nan 8.270 nan 0.000 0.457 118 I N 2.014 122.568 120.570 -0.025 0.000 2.389 118 I HA 0.280 4.455 4.170 0.008 0.000 0.288 118 I C -0.287 175.881 176.117 0.086 0.000 0.999 118 I CA -0.595 60.714 61.300 0.016 0.000 1.129 118 I CB 1.840 39.755 38.000 -0.141 0.000 1.288 118 I HN 0.302 nan 8.210 nan 0.000 0.444 119 E N 4.935 125.231 120.200 0.160 0.000 2.176 119 E HA 0.568 4.922 4.350 0.008 0.000 0.267 119 E C -0.276 176.463 176.600 0.231 0.000 0.893 119 E CA -0.420 56.092 56.400 0.187 0.000 0.761 119 E CB 2.685 32.434 29.700 0.082 0.000 1.133 119 E HN 0.791 nan 8.360 nan 0.000 0.409 120 G N 0.374 109.277 108.800 0.171 0.000 2.644 120 G HA2 0.490 4.454 3.960 0.008 0.000 0.307 120 G HA3 0.490 4.454 3.960 0.008 0.000 0.307 120 G C 0.423 175.262 174.900 -0.101 0.000 1.250 120 G CA -0.107 44.968 45.100 -0.043 0.000 0.996 120 G HN 0.441 nan 8.290 nan 0.000 0.489 121 A N -0.690 122.071 122.820 -0.099 0.000 1.970 121 A HA 0.618 4.943 4.320 0.008 0.000 0.216 121 A C 1.479 178.995 177.584 -0.113 0.000 1.170 121 A CA 1.799 53.789 52.037 -0.077 0.000 0.645 121 A CB -0.403 18.569 19.000 -0.046 0.000 0.816 121 A HN 1.490 nan 8.150 nan 0.000 0.447 122 A N -0.562 122.150 122.820 -0.181 0.000 2.346 122 A HA 0.574 4.899 4.320 0.008 0.000 0.313 122 A C -0.110 177.302 177.584 -0.286 0.000 1.140 122 A CA -0.475 51.457 52.037 -0.175 0.000 0.826 122 A CB 0.384 19.307 19.000 -0.129 0.000 1.332 122 A HN 0.366 nan 8.150 nan 0.000 0.457 123 E N -0.021 120.071 120.200 -0.181 0.000 2.442 123 E HA 0.149 4.504 4.350 0.008 0.000 0.262 123 E C -1.397 175.100 176.600 -0.172 0.000 1.004 123 E CA 0.409 56.722 56.400 -0.145 0.000 0.928 123 E CB 0.218 29.887 29.700 -0.051 0.000 0.937 123 E HN 0.498 nan 8.360 nan 0.000 0.446 124 Y N 2.471 122.788 120.300 0.028 0.000 2.342 124 Y HA 0.170 4.725 4.550 0.008 0.000 0.334 124 Y C 0.124 176.027 175.900 0.005 0.000 1.067 124 Y CA -0.899 57.225 58.100 0.039 0.000 1.128 124 Y CB 1.373 39.856 38.460 0.037 0.000 1.200 124 Y HN 0.510 nan 8.280 nan 0.000 0.464 125 D N 2.640 123.156 120.400 0.192 0.000 2.329 125 D HA 0.142 4.787 4.640 0.008 0.000 0.232 125 D C 0.031 176.341 176.300 0.017 0.000 1.088 125 D CA -0.234 53.809 54.000 0.072 0.000 0.835 125 D CB 1.363 42.199 40.800 0.061 0.000 1.078 125 D HN 0.630 nan 8.370 nan 0.000 0.495 126 Q N 1.637 121.338 119.800 -0.165 0.000 2.432 126 Q HA -0.004 4.341 4.340 0.008 0.000 0.205 126 Q C 1.247 176.964 176.000 -0.471 0.000 0.945 126 Q CA 0.592 56.140 55.803 -0.426 0.000 0.924 126 Q CB 0.404 28.609 28.738 -0.888 0.000 1.016 126 Q HN 0.520 nan 8.270 nan 0.000 0.503 127 T N 1.826 116.243 114.554 -0.229 0.000 2.881 127 T HA -0.118 4.237 4.350 0.008 0.000 0.270 127 T C 0.910 175.661 174.700 0.085 0.000 1.068 127 T CA 1.494 63.596 62.100 0.003 0.000 1.131 127 T CB -0.209 68.692 68.868 0.054 0.000 0.871 127 T HN 0.450 nan 8.240 nan 0.000 0.479 128 D N 0.870 121.310 120.400 0.067 0.000 2.460 128 D HA 0.116 4.761 4.640 0.008 0.000 0.229 128 D C -0.715 175.674 176.300 0.149 0.000 1.170 128 D CA -0.430 53.633 54.000 0.105 0.000 0.827 128 D CB -0.199 40.655 40.800 0.091 0.000 0.973 128 D HN 0.089 nan 8.370 nan 0.000 0.496 129 D N 0.205 120.709 120.400 0.173 0.000 2.256 129 D HA 0.052 4.697 4.640 0.008 0.000 0.240 129 D C 0.582 177.029 176.300 0.245 0.000 1.062 129 D CA -0.747 53.402 54.000 0.248 0.000 0.832 129 D CB 1.247 42.212 40.800 0.277 0.000 1.135 129 D HN -0.067 nan 8.370 nan 0.000 0.484 130 Y N 2.191 122.556 120.300 0.108 0.000 2.114 130 Y HA -0.272 4.282 4.550 0.008 0.000 0.282 130 Y C 1.892 177.785 175.900 -0.011 0.000 1.165 130 Y CA 1.852 59.973 58.100 0.035 0.000 1.148 130 Y CB 0.115 38.577 38.460 0.004 0.000 0.972 130 Y HN 0.282 nan 8.280 nan 0.000 0.504 131 S N -1.040 114.652 115.700 -0.014 0.000 2.522 131 S HA -0.076 4.399 4.470 0.008 0.000 0.227 131 S C -0.088 174.379 174.600 -0.222 0.000 0.986 131 S CA -0.116 57.908 58.200 -0.294 0.000 0.929 131 S CB -0.620 62.132 63.200 -0.747 0.000 0.769 131 S HN 0.437 nan 8.310 nan 0.000 0.529 132 Y N 3.526 123.761 120.300 -0.109 0.000 2.442 132 Y HA 0.342 4.897 4.550 0.008 0.000 0.330 132 Y C 0.026 175.937 175.900 0.017 0.000 1.129 132 Y CA -0.424 57.726 58.100 0.083 0.000 1.365 132 Y CB 0.257 38.807 38.460 0.149 0.000 1.233 132 Y HN -0.040 nan 8.280 nan 0.000 0.529 133 N N 3.336 121.819 118.700 -0.362 0.000 2.581 133 N HA 0.062 4.807 4.740 0.008 0.000 0.279 133 N C -0.198 175.075 175.510 -0.394 0.000 1.124 133 N CA 0.140 52.996 53.050 -0.323 0.000 0.833 133 N CB 1.155 39.551 38.487 -0.153 0.000 1.338 133 N HN 0.686 nan 8.380 nan 0.000 0.533 134 S N 1.715 117.052 115.700 -0.606 0.000 2.555 134 S HA -0.013 4.462 4.470 0.008 0.000 0.230 134 S C 0.912 175.416 174.600 -0.160 0.000 0.978 134 S CA 0.561 58.522 58.200 -0.398 0.000 0.934 134 S CB -0.086 62.999 63.200 -0.192 0.000 0.766 134 S HN 0.616 nan 8.310 nan 0.000 0.533 135 E N 0.772 120.905 120.200 -0.111 0.000 2.482 135 E HA 0.137 4.492 4.350 0.008 0.000 0.196 135 E C 0.385 176.959 176.600 -0.044 0.000 1.047 135 E CA 0.475 56.842 56.400 -0.056 0.000 0.869 135 E CB -0.170 29.509 29.700 -0.035 0.000 0.836 135 E HN 0.670 nan 8.360 nan 0.000 0.520 136 M N 0.129 119.700 119.600 -0.047 0.000 3.170 136 M HA 0.213 4.698 4.480 0.008 0.000 0.263 136 M C 0.609 176.786 176.300 -0.205 0.000 1.153 136 M CA -0.045 55.215 55.300 -0.067 0.000 0.949 136 M CB 0.965 33.611 32.600 0.077 0.000 1.291 136 M HN -0.124 nan 8.290 nan 0.000 0.550 137 S N 0.253 115.851 115.700 -0.169 0.000 2.483 137 S HA 0.023 4.498 4.470 0.008 0.000 0.221 137 S C 1.129 175.621 174.600 -0.180 0.000 1.030 137 S CA 0.496 58.583 58.200 -0.189 0.000 0.925 137 S CB 0.328 63.457 63.200 -0.118 0.000 0.795 137 S HN 0.533 nan 8.310 nan 0.000 0.511 138 D N 0.581 120.900 120.400 -0.134 0.000 2.355 138 D HA 0.217 4.862 4.640 0.008 0.000 0.206 138 D C 0.037 176.280 176.300 -0.096 0.000 1.010 138 D CA 0.547 54.489 54.000 -0.097 0.000 0.875 138 D CB 0.325 41.092 40.800 -0.054 0.000 0.966 138 D HN 0.245 nan 8.370 nan 0.000 0.512 139 D N -1.581 118.749 120.400 -0.117 0.000 2.602 139 D HA 0.241 4.886 4.640 0.008 0.000 0.236 139 D C -1.231 175.000 176.300 -0.114 0.000 1.209 139 D CA -0.651 53.322 54.000 -0.046 0.000 0.831 139 D CB 1.459 42.273 40.800 0.024 0.000 1.478 139 D HN -0.337 nan 8.370 nan 0.000 0.438 140 F N 0.694 120.630 119.950 -0.023 0.000 2.518 140 F HA 0.532 5.064 4.527 0.009 0.000 0.359 140 F C 1.429 177.256 175.800 0.044 0.000 1.118 140 F CA 0.705 58.707 58.000 0.004 0.000 1.287 140 F CB 1.079 40.087 39.000 0.014 0.000 1.132 140 F HN 0.241 nan 8.300 nan 0.000 0.587 141 G N 0.981 109.923 108.800 0.237 0.000 2.733 141 G HA2 0.360 4.324 3.960 0.008 0.000 0.288 141 G HA3 0.360 4.324 3.960 0.008 0.000 0.288 141 G C -1.860 173.180 174.900 0.234 0.000 1.373 141 G CA -0.703 44.514 45.100 0.195 0.000 0.895 141 G HN 0.430 nan 8.290 nan 0.000 0.479 142 D N 0.197 120.707 120.400 0.183 0.000 2.522 142 D HA 0.118 4.763 4.640 0.008 0.000 0.218 142 D C -0.022 176.389 176.300 0.184 0.000 1.149 142 D CA -0.453 53.672 54.000 0.208 0.000 0.981 142 D CB 0.096 40.995 40.800 0.165 0.000 1.041 142 D HN 0.204 nan 8.370 nan 0.000 0.518 143 N N 1.730 120.549 118.700 0.199 0.000 2.508 143 N HA -0.022 4.723 4.740 0.008 0.000 0.253 143 N C 0.774 176.351 175.510 0.111 0.000 1.145 143 N CA -0.035 53.041 53.050 0.043 0.000 0.973 143 N CB 0.472 38.825 38.487 -0.222 0.000 1.305 143 N HN 0.261 nan 8.380 nan 0.000 0.506 144 T N -0.228 114.324 114.554 -0.002 0.000 3.215 144 T HA 0.062 4.417 4.350 0.008 0.000 0.254 144 T C 0.909 175.524 174.700 -0.141 0.000 1.149 144 T CA 0.631 62.644 62.100 -0.146 0.000 1.042 144 T CB -0.103 68.624 68.868 -0.236 0.000 0.966 144 T HN 0.328 nan 8.240 nan 0.000 0.534 145 K N 0.522 120.828 120.400 -0.156 0.000 2.387 145 K HA 0.343 4.668 4.320 0.008 0.000 0.198 145 K C 0.079 176.723 176.600 0.073 0.000 1.022 145 K CA -0.030 56.125 56.287 -0.221 0.000 1.128 145 K CB 0.309 32.401 32.500 -0.679 0.000 0.853 145 K HN 0.481 nan 8.250 nan 0.000 0.523 146 I N 2.044 122.706 120.570 0.154 0.000 2.359 146 I HA 0.064 4.239 4.170 0.008 0.000 0.294 146 I C 0.491 176.846 176.117 0.396 0.000 0.987 146 I CA -0.571 60.931 61.300 0.336 0.000 1.225 146 I CB 1.723 39.909 38.000 0.309 0.000 1.366 146 I HN -0.001 nan 8.210 nan 0.000 0.466 147 T N 2.751 117.572 114.554 0.444 0.000 2.925 147 T HA 0.871 5.226 4.350 0.008 0.000 0.285 147 T C -0.481 174.315 174.700 0.161 0.000 1.021 147 T CA -0.792 61.472 62.100 0.273 0.000 1.042 147 T CB 2.129 71.156 68.868 0.266 0.000 1.037 147 T HN 0.701 nan 8.240 nan 0.000 0.481 148 A N 1.518 124.280 122.820 -0.096 0.000 2.515 148 A HA 0.757 5.082 4.320 0.008 0.000 0.298 148 A C -1.873 175.491 177.584 -0.368 0.000 1.059 148 A CA -1.003 51.002 52.037 -0.052 0.000 0.698 148 A CB 1.158 20.226 19.000 0.112 0.000 1.289 148 A HN 0.820 nan 8.150 nan 0.000 0.404 149 Y N 0.313 120.685 120.300 0.121 0.000 2.477 149 Y HA 0.663 5.217 4.550 0.007 0.000 0.347 149 Y C -0.176 175.769 175.900 0.076 0.000 0.981 149 Y CA -0.734 57.418 58.100 0.087 0.000 1.033 149 Y CB 2.053 40.549 38.460 0.061 0.000 1.245 149 Y HN 0.527 nan 8.280 nan 0.000 0.455 150 I N 2.818 123.502 120.570 0.190 0.000 2.389 150 I HA 0.286 4.461 4.170 0.008 0.000 0.288 150 I C -0.389 175.798 176.117 0.115 0.000 0.999 150 I CA -1.132 60.244 61.300 0.128 0.000 1.129 150 I CB 1.510 39.557 38.000 0.078 0.000 1.288 150 I HN 0.637 nan 8.210 nan 0.000 0.444 151 K N 5.174 125.629 120.400 0.092 0.000 3.177 151 K HA -0.238 4.087 4.320 0.008 0.000 0.266 151 K C -0.300 176.344 176.600 0.073 0.000 0.937 151 K CA 0.723 57.049 56.287 0.065 0.000 0.702 151 K CB -1.065 31.463 32.500 0.047 0.000 1.365 151 K HN 0.796 nan 8.250 nan 0.000 0.466 152 D N -1.946 118.512 120.400 0.096 0.000 2.946 152 D HA -0.167 4.478 4.640 0.008 0.000 0.202 152 D C -0.344 176.053 176.300 0.161 0.000 1.068 152 D CA 1.342 55.382 54.000 0.067 0.000 1.011 152 D CB -0.219 40.577 40.800 -0.006 0.000 1.105 152 D HN 0.333 nan 8.370 nan 0.000 0.425 153 K N 0.758 121.276 120.400 0.196 0.000 2.201 153 K HA 0.367 4.692 4.320 0.008 0.000 0.278 153 K C 0.288 177.033 176.600 0.242 0.000 1.027 153 K CA -0.927 55.476 56.287 0.192 0.000 0.909 153 K CB 1.646 34.210 32.500 0.106 0.000 1.062 153 K HN 0.063 nan 8.250 nan 0.000 0.465 154 L N 3.880 125.228 121.223 0.209 0.000 2.534 154 L HA -0.055 4.290 4.340 0.008 0.000 0.271 154 L C 0.850 177.685 176.870 -0.059 0.000 1.178 154 L CA 1.108 55.916 54.840 -0.053 0.000 0.907 154 L CB 0.315 42.345 42.059 -0.048 0.000 1.164 154 L HN 0.454 nan 8.230 nan 0.000 0.482 155 K N 4.645 124.986 120.400 -0.099 0.000 2.464 155 K HA 0.154 4.479 4.320 0.008 0.000 0.206 155 K C -0.978 175.650 176.600 0.047 0.000 1.186 155 K CA 0.150 56.434 56.287 -0.005 0.000 0.990 155 K CB 0.742 33.263 32.500 0.035 0.000 1.003 155 K HN 0.602 nan 8.250 nan 0.000 0.562 156 Y N 0.184 120.407 120.300 -0.128 0.000 2.479 156 Y HA 0.417 4.973 4.550 0.009 0.000 0.338 156 Y C -0.088 175.763 175.900 -0.082 0.000 1.055 156 Y CA 0.137 58.193 58.100 -0.073 0.000 1.023 156 Y CB 1.635 40.075 38.460 -0.032 0.000 1.287 156 Y HN 0.343 nan 8.280 nan 0.000 0.447 157 G N 1.757 110.047 108.800 -0.851 0.000 2.728 157 G HA2 0.022 3.987 3.960 0.008 0.000 0.294 157 G HA3 0.022 3.987 3.960 0.008 0.000 0.294 157 G C -2.188 172.566 174.900 -0.243 0.000 1.342 157 G CA -0.577 44.201 45.100 -0.537 0.000 0.866 157 G HN 1.150 nan 8.290 nan 0.000 0.534 158 V N 0.939 120.772 119.914 -0.136 0.000 2.407 158 V HA 0.435 4.560 4.120 0.008 0.000 0.291 158 V C 0.448 176.503 176.094 -0.066 0.000 1.018 158 V CA -0.666 61.583 62.300 -0.085 0.000 0.842 158 V CB 1.462 33.246 31.823 -0.065 0.000 0.996 158 V HN 0.778 nan 8.190 nan 0.000 0.426 159 E N 2.791 122.895 120.200 -0.160 0.000 2.392 159 E HA 0.401 4.756 4.350 0.008 0.000 0.264 159 E C 0.446 176.576 176.600 -0.784 0.000 1.024 159 E CA -0.182 55.953 56.400 -0.441 0.000 0.903 159 E CB 1.004 30.547 29.700 -0.261 0.000 0.963 159 E HN 0.866 nan 8.360 nan 0.000 0.432 160 A N 2.522 124.340 122.820 -1.670 0.000 2.545 160 A HA 0.308 4.633 4.320 0.008 0.000 0.253 160 A C -0.075 176.994 177.584 -0.859 0.000 1.074 160 A CA 0.273 51.309 52.037 -1.668 0.000 0.760 160 A CB 0.026 17.896 19.000 -1.882 0.000 1.005 160 A HN 0.557 nan 8.150 nan 0.000 0.506 161 A N 3.365 125.875 122.820 -0.517 0.000 2.291 161 A HA 0.709 5.034 4.320 0.008 0.000 0.311 161 A C 0.741 178.210 177.584 -0.192 0.000 1.224 161 A CA 0.012 51.876 52.037 -0.288 0.000 0.821 161 A CB 0.238 19.120 19.000 -0.197 0.000 1.172 161 A HN 2.323 nan 8.150 nan 0.000 0.494 162 A N 0.000 122.733 122.820 -0.145 0.000 2.254 162 A HA 0.000 4.325 4.320 0.008 0.000 0.244 162 A CA 0.000 51.982 52.037 -0.092 0.000 0.836 162 A CB 0.000 18.963 19.000 -0.061 0.000 0.831 162 A HN 0.000 nan 8.150 nan 0.000 0.486