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 2agc_1_A DATA FIRST_RESID 1 DATA SEQUENCE GGFSWDNcDE GKDPAVIKSL TIQPDPIVVP GDVVVSLEGK TSVPLTAPQK DATA SEQUENCE VELTVEKEVA GFWVKIPcVE QLGScSYENI cDLIDEYIPP GEScPEPLHT DATA SEQUENCE YGLPcHcPFK EGTYSLPTSN FTVPDLELPS WLSTGNYRIQ SILSSGGKRL DATA SEQUENCE GcIKIAASLK GR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 1 G C 0.000 174.960 174.900 0.100 0.000 0.946 1 G CA 0.000 45.142 45.100 0.070 0.000 0.502 2 G N -0.180 108.684 108.800 0.108 0.000 3.410 2 G HA2 0.492 4.453 3.960 0.001 0.000 0.189 2 G HA3 0.492 4.453 3.960 0.001 0.000 0.189 2 G C -0.468 174.551 174.900 0.197 0.000 1.404 2 G CA -0.371 44.824 45.100 0.159 0.000 0.898 2 G HN 0.587 nan 8.290 nan 0.000 0.650 3 F N 1.306 121.315 119.950 0.099 0.000 2.563 3 F HA 0.536 5.064 4.527 0.001 0.000 0.363 3 F C 0.398 176.272 175.800 0.123 0.000 1.123 3 F CA 0.025 58.096 58.000 0.118 0.000 1.307 3 F CB 1.151 40.221 39.000 0.116 0.000 1.115 3 F HN 0.331 nan 8.300 nan 0.000 0.592 4 S N 5.836 120.964 115.700 -0.954 0.000 2.565 4 S HA 0.659 5.130 4.470 0.001 0.000 0.274 4 S C -1.818 172.450 174.600 -0.554 0.000 1.144 4 S CA -0.549 57.245 58.200 -0.676 0.000 0.849 4 S CB 0.759 63.777 63.200 -0.304 0.000 1.103 4 S HN 0.933 nan 8.310 nan 0.000 0.455 5 W N 2.403 123.418 121.300 -0.475 0.000 2.989 5 W HA 0.751 5.412 4.660 0.001 0.000 0.344 5 W C -2.196 174.232 176.519 -0.151 0.000 1.233 5 W CA -0.531 56.648 57.345 -0.277 0.000 1.187 5 W CB 0.435 29.767 29.460 -0.214 0.000 1.443 5 W HN 0.674 nan 8.180 nan 0.000 0.573 6 D N 0.359 120.786 120.400 0.045 0.000 2.694 6 D HA 0.208 4.848 4.640 0.001 0.000 0.260 6 D C -1.495 174.933 176.300 0.212 0.000 1.250 6 D CA -0.545 53.325 54.000 -0.217 0.000 0.763 6 D CB 1.986 42.611 40.800 -0.292 0.000 1.311 6 D HN 0.440 nan 8.370 nan 0.000 0.420 7 N N -0.095 118.700 118.700 0.159 0.000 2.518 7 N HA 0.418 5.159 4.740 0.001 0.000 0.283 7 N C 0.049 175.590 175.510 0.052 0.000 1.119 7 N CA -0.367 52.780 53.050 0.161 0.000 0.983 7 N CB 1.042 39.621 38.487 0.154 0.000 1.139 7 N HN 0.374 nan 8.380 nan 0.000 0.465 8 c N -0.251 118.374 118.600 0.042 0.000 2.464 8 c HA 0.534 5.105 4.570 0.001 0.000 0.398 8 c C 0.110 174.206 174.090 0.010 0.000 1.451 8 c CA -0.878 55.457 56.329 0.009 0.000 1.986 8 c CB 0.428 42.940 42.510 0.002 0.000 2.004 8 c HN 0.801 nan 8.230 nan 0.000 0.530 9 D N -0.267 120.133 120.400 0.000 0.000 2.775 9 D HA -0.127 4.514 4.640 0.001 0.000 0.235 9 D C 0.306 176.607 176.300 0.001 0.000 1.120 9 D CA 1.486 55.487 54.000 0.002 0.000 0.708 9 D CB -1.722 39.084 40.800 0.009 0.000 1.084 9 D HN 0.871 nan 8.370 nan 0.000 0.434 10 E N -1.504 118.692 120.200 -0.008 0.000 2.604 10 E HA -0.225 4.126 4.350 0.001 0.000 0.255 10 E C 1.080 177.678 176.600 -0.002 0.000 1.164 10 E CA 1.633 58.026 56.400 -0.011 0.000 0.737 10 E CB -1.375 28.318 29.700 -0.011 0.000 1.317 10 E HN 0.816 nan 8.360 nan 0.000 0.417 11 G N -0.492 108.314 108.800 0.010 0.000 2.249 11 G HA2 -0.416 3.545 3.960 0.001 0.000 0.273 11 G HA3 -0.416 3.545 3.960 0.001 0.000 0.273 11 G C 0.671 175.586 174.900 0.024 0.000 1.036 11 G CA 0.793 45.909 45.100 0.026 0.000 0.824 11 G HN 0.388 nan 8.290 nan 0.000 0.504 12 K N -0.582 119.829 120.400 0.019 0.000 2.360 12 K HA 0.088 4.409 4.320 0.001 0.000 0.196 12 K C 0.411 177.023 176.600 0.019 0.000 1.049 12 K CA -0.124 56.173 56.287 0.017 0.000 1.049 12 K CB 0.403 32.910 32.500 0.010 0.000 0.881 12 K HN 0.401 nan 8.250 nan 0.000 0.542 13 D N 1.421 121.834 120.400 0.022 0.000 2.361 13 D HA 0.007 4.648 4.640 0.001 0.000 0.239 13 D C -1.676 174.639 176.300 0.024 0.000 1.200 13 D CA -1.541 52.472 54.000 0.021 0.000 0.915 13 D CB 0.380 41.193 40.800 0.021 0.000 1.170 13 D HN -0.173 nan 8.370 nan 0.000 0.444 14 P HA -0.074 nan 4.420 nan 0.000 0.216 14 P C -0.342 176.977 177.300 0.031 0.000 1.150 14 P CA 1.322 64.438 63.100 0.028 0.000 0.843 14 P CB 0.277 31.995 31.700 0.029 0.000 0.787 15 A N -0.430 122.404 122.820 0.025 0.000 2.288 15 A HA 0.549 4.870 4.320 0.001 0.000 0.320 15 A C -0.622 176.975 177.584 0.021 0.000 1.217 15 A CA -0.362 51.686 52.037 0.018 0.000 0.840 15 A CB 0.896 19.892 19.000 -0.006 0.000 1.179 15 A HN -0.082 nan 8.150 nan 0.000 0.504 16 V N 3.401 123.332 119.914 0.029 0.000 3.007 16 V HA 0.423 4.543 4.120 0.001 0.000 0.311 16 V C -0.489 175.625 176.094 0.033 0.000 1.120 16 V CA -0.442 61.886 62.300 0.047 0.000 0.980 16 V CB 2.213 34.075 31.823 0.065 0.000 1.033 16 V HN 0.813 nan 8.190 nan 0.000 0.429 17 I N 2.702 123.300 120.570 0.046 0.000 2.331 17 I HA 0.351 4.521 4.170 0.001 0.000 0.292 17 I C 0.788 176.964 176.117 0.098 0.000 0.998 17 I CA -0.283 60.986 61.300 -0.051 0.000 1.267 17 I CB 1.631 39.446 38.000 -0.308 0.000 1.386 17 I HN 0.641 nan 8.210 nan 0.000 0.476 18 K N 2.920 123.360 120.400 0.067 0.000 2.211 18 K HA 0.077 4.398 4.320 0.001 0.000 0.201 18 K C 0.097 176.855 176.600 0.264 0.000 1.052 18 K CA 0.438 56.824 56.287 0.165 0.000 0.973 18 K CB 0.289 32.842 32.500 0.089 0.000 0.766 18 K HN 0.741 nan 8.250 nan 0.000 0.466 19 S N -0.685 115.059 115.700 0.073 0.000 2.565 19 S HA 0.563 5.034 4.470 0.001 0.000 0.274 19 S C -1.991 172.485 174.600 -0.207 0.000 1.144 19 S CA -1.222 57.056 58.200 0.130 0.000 0.849 19 S CB 1.051 64.365 63.200 0.191 0.000 1.103 19 S HN 0.030 nan 8.310 nan 0.000 0.455 20 L N 1.159 122.264 121.223 -0.197 0.000 2.549 20 L HA 0.876 5.217 4.340 0.001 0.000 0.259 20 L C -1.068 175.831 176.870 0.047 0.000 0.934 20 L CA 0.271 54.941 54.840 -0.282 0.000 0.865 20 L CB 2.117 43.723 42.059 -0.754 0.000 1.352 20 L HN 1.232 nan 8.230 nan 0.000 0.410 21 T N 2.437 116.987 114.554 -0.007 0.000 2.912 21 T HA 0.820 5.171 4.350 0.001 0.000 0.299 21 T C -0.645 173.912 174.700 -0.237 0.000 1.052 21 T CA -0.500 61.597 62.100 -0.004 0.000 0.996 21 T CB 1.343 70.230 68.868 0.033 0.000 1.070 21 T HN 0.613 nan 8.240 nan 0.000 0.465 22 I N 1.899 122.140 120.570 -0.548 0.000 2.569 22 I HA 0.502 4.673 4.170 0.001 0.000 0.290 22 I C -0.947 174.913 176.117 -0.427 0.000 1.088 22 I CA -0.835 60.143 61.300 -0.536 0.000 1.047 22 I CB 2.409 39.922 38.000 -0.811 0.000 1.237 22 I HN 0.683 nan 8.210 nan 0.000 0.421 23 Q N 6.526 126.195 119.800 -0.218 0.000 2.511 23 Q HA 0.512 4.853 4.340 0.001 0.000 0.289 23 Q C -2.621 173.328 176.000 -0.084 0.000 1.021 23 Q CA -1.489 54.238 55.803 -0.126 0.000 0.785 23 Q CB 2.317 31.014 28.738 -0.069 0.000 1.472 23 Q HN 0.263 nan 8.270 nan 0.000 0.411 24 P HA 0.113 nan 4.420 nan 0.000 0.302 24 P C -0.905 176.378 177.300 -0.028 0.000 1.301 24 P CA 0.177 63.258 63.100 -0.031 0.000 0.745 24 P CB 0.520 32.212 31.700 -0.013 0.000 1.331 25 D N -0.999 119.408 120.400 0.012 0.000 2.764 25 D HA 0.333 4.974 4.640 0.001 0.000 0.227 25 D C -2.677 173.659 176.300 0.059 0.000 1.347 25 D CA -1.733 52.298 54.000 0.052 0.000 0.953 25 D CB 0.149 41.004 40.800 0.091 0.000 1.476 25 D HN 0.026 nan 8.370 nan 0.000 0.585 26 P HA 0.300 nan 4.420 nan 0.000 0.270 26 P C 0.191 177.517 177.300 0.043 0.000 1.242 26 P CA -0.219 62.924 63.100 0.073 0.000 0.768 26 P CB 0.366 32.111 31.700 0.074 0.000 0.820 27 I N 2.719 123.311 120.570 0.038 0.000 2.906 27 I HA -0.086 4.084 4.170 0.001 0.000 0.301 27 I C 0.370 176.484 176.117 -0.005 0.000 1.221 27 I CA 0.452 61.750 61.300 -0.003 0.000 1.435 27 I CB 0.087 38.078 38.000 -0.015 0.000 1.345 27 I HN 0.080 nan 8.210 nan 0.000 0.558 28 V N 7.758 127.658 119.914 -0.022 0.000 2.472 28 V HA 0.525 4.646 4.120 0.001 0.000 0.290 28 V C -0.016 176.049 176.094 -0.048 0.000 1.037 28 V CA -0.459 61.826 62.300 -0.025 0.000 0.908 28 V CB 1.936 33.747 31.823 -0.020 0.000 0.985 28 V HN 0.523 nan 8.190 nan 0.000 0.454 29 V N 6.688 126.571 119.914 -0.051 0.000 2.852 29 V HA 0.532 4.653 4.120 0.001 0.000 0.300 29 V C -2.584 173.470 176.094 -0.066 0.000 1.205 29 V CA -1.777 60.479 62.300 -0.073 0.000 0.940 29 V CB 2.899 34.664 31.823 -0.096 0.000 1.047 29 V HN 0.805 nan 8.190 nan 0.000 0.429 30 P HA 0.565 nan 4.420 nan 0.000 0.267 30 P C 0.117 177.377 177.300 -0.067 0.000 1.201 30 P CA 1.107 64.164 63.100 -0.072 0.000 0.775 30 P CB 0.582 32.246 31.700 -0.060 0.000 0.854 31 G N 0.429 109.181 108.800 -0.081 0.000 2.352 31 G HA2 0.244 4.205 3.960 0.001 0.000 0.283 31 G HA3 0.244 4.205 3.960 0.001 0.000 0.283 31 G C -2.060 172.780 174.900 -0.100 0.000 1.308 31 G CA -0.668 44.387 45.100 -0.074 0.000 0.892 31 G HN 0.414 nan 8.290 nan 0.000 0.504 32 D N -1.345 119.005 120.400 -0.083 0.000 2.553 32 D HA 0.748 5.388 4.640 0.001 0.000 0.249 32 D C -0.808 175.444 176.300 -0.080 0.000 1.062 32 D CA -0.507 53.435 54.000 -0.097 0.000 1.085 32 D CB 2.340 43.105 40.800 -0.058 0.000 1.350 32 D HN 0.750 nan 8.370 nan 0.000 0.575 33 V N 0.135 120.009 119.914 -0.067 0.000 3.048 33 V HA 0.359 4.480 4.120 0.001 0.000 0.303 33 V C -1.404 174.688 176.094 -0.004 0.000 1.214 33 V CA -0.763 61.508 62.300 -0.048 0.000 0.984 33 V CB 2.255 34.033 31.823 -0.075 0.000 1.054 33 V HN 0.327 nan 8.190 nan 0.000 0.430 34 V N 7.188 127.090 119.914 -0.021 0.000 2.407 34 V HA 0.783 4.903 4.120 0.001 0.000 0.278 34 V C -0.737 175.333 176.094 -0.041 0.000 1.037 34 V CA 0.220 62.515 62.300 -0.009 0.000 0.900 34 V CB 1.546 33.362 31.823 -0.012 0.000 0.983 34 V HN 0.750 nan 8.190 nan 0.000 0.459 35 V N 5.457 125.354 119.914 -0.028 0.000 2.823 35 V HA 0.707 4.827 4.120 0.001 0.000 0.312 35 V C -0.196 175.847 176.094 -0.086 0.000 1.072 35 V CA -0.403 61.855 62.300 -0.070 0.000 0.937 35 V CB 2.097 33.893 31.823 -0.045 0.000 1.013 35 V HN 0.923 nan 8.190 nan 0.000 0.430 36 S N 3.325 118.963 115.700 -0.103 0.000 2.547 36 S HA 0.915 5.386 4.470 0.001 0.000 0.281 36 S C -1.453 173.072 174.600 -0.124 0.000 1.118 36 S CA -0.491 57.647 58.200 -0.104 0.000 0.947 36 S CB 1.437 64.599 63.200 -0.063 0.000 1.053 36 S HN 1.104 nan 8.310 nan 0.000 0.482 37 L N 2.413 123.553 121.223 -0.139 0.000 2.545 37 L HA 0.782 5.123 4.340 0.001 0.000 0.258 37 L C -1.678 175.119 176.870 -0.122 0.000 0.942 37 L CA -0.230 54.517 54.840 -0.156 0.000 0.855 37 L CB 2.028 43.974 42.059 -0.188 0.000 1.374 37 L HN 0.663 nan 8.230 nan 0.000 0.411 38 E N 2.440 122.575 120.200 -0.108 0.000 2.290 38 E HA 0.753 5.104 4.350 0.001 0.000 0.274 38 E C -0.966 175.604 176.600 -0.050 0.000 0.889 38 E CA -0.789 55.578 56.400 -0.055 0.000 0.760 38 E CB 2.408 32.093 29.700 -0.025 0.000 1.206 38 E HN 1.053 nan 8.360 nan 0.000 0.419 39 G N 1.839 110.637 108.800 -0.002 0.000 2.704 39 G HA2 0.605 4.566 3.960 0.001 0.000 0.293 39 G HA3 0.605 4.566 3.960 0.001 0.000 0.293 39 G C -1.436 173.515 174.900 0.085 0.000 1.421 39 G CA -0.849 44.258 45.100 0.013 0.000 0.870 39 G HN 0.392 nan 8.290 nan 0.000 0.492 40 K N -1.165 119.280 120.400 0.075 0.000 2.435 40 K HA 0.805 5.126 4.320 0.001 0.000 0.251 40 K C -1.501 175.156 176.600 0.096 0.000 0.954 40 K CA -0.920 55.423 56.287 0.094 0.000 0.820 40 K CB 2.562 35.090 32.500 0.046 0.000 1.292 40 K HN 0.470 nan 8.250 nan 0.000 0.436 41 T N 0.194 114.823 114.554 0.124 0.000 2.890 41 T HA 0.170 4.521 4.350 0.001 0.000 0.295 41 T C 0.239 174.989 174.700 0.082 0.000 0.993 41 T CA -0.581 61.579 62.100 0.101 0.000 0.979 41 T CB 0.936 69.880 68.868 0.128 0.000 0.967 41 T HN 0.681 nan 8.240 nan 0.000 0.441 42 S N 3.358 119.092 115.700 0.056 0.000 2.671 42 S HA 0.376 4.847 4.470 0.001 0.000 0.220 42 S C 0.420 175.047 174.600 0.045 0.000 0.951 42 S CA -0.375 57.850 58.200 0.043 0.000 0.932 42 S CB -0.016 63.203 63.200 0.032 0.000 0.777 42 S HN 0.577 nan 8.310 nan 0.000 0.508 43 V N 1.164 121.114 119.914 0.059 0.000 3.120 43 V HA 0.504 4.625 4.120 0.001 0.000 0.303 43 V C -2.925 173.217 176.094 0.081 0.000 1.238 43 V CA -2.234 60.101 62.300 0.058 0.000 1.008 43 V CB 2.483 34.334 31.823 0.045 0.000 1.064 43 V HN 0.056 nan 8.190 nan 0.000 0.434 44 P HA 0.341 nan 4.420 nan 0.000 0.271 44 P C -1.112 176.253 177.300 0.108 0.000 1.218 44 P CA 0.004 63.167 63.100 0.105 0.000 0.780 44 P CB 0.375 32.122 31.700 0.080 0.000 0.901 45 L N 2.679 123.996 121.223 0.156 0.000 2.297 45 L HA 0.395 4.736 4.340 0.001 0.000 0.277 45 L C 0.737 177.709 176.870 0.172 0.000 1.040 45 L CA -0.281 54.657 54.840 0.162 0.000 0.867 45 L CB 0.600 42.772 42.059 0.188 0.000 1.244 45 L HN 0.435 nan 8.230 nan 0.000 0.433 46 T N -0.299 114.318 114.554 0.104 0.000 2.940 46 T HA 0.794 5.145 4.350 0.001 0.000 0.288 46 T C 0.112 174.852 174.700 0.066 0.000 1.045 46 T CA -0.774 61.370 62.100 0.072 0.000 1.018 46 T CB 2.054 70.948 68.868 0.043 0.000 1.151 46 T HN 0.432 nan 8.240 nan 0.000 0.529 47 A N 2.272 125.121 122.820 0.050 0.000 2.386 47 A HA 0.632 4.952 4.320 0.001 0.000 0.248 47 A C -1.715 175.893 177.584 0.039 0.000 1.082 47 A CA -1.193 50.873 52.037 0.048 0.000 0.789 47 A CB -0.821 18.202 19.000 0.039 0.000 1.025 47 A HN 0.854 nan 8.150 nan 0.000 0.490 48 P HA 0.275 nan 4.420 nan 0.000 0.282 48 P C -1.300 176.033 177.300 0.056 0.000 1.249 48 P CA -0.290 62.839 63.100 0.048 0.000 0.806 48 P CB 0.995 32.720 31.700 0.042 0.000 0.984 49 Q N 1.792 121.631 119.800 0.066 0.000 2.413 49 Q HA 0.260 4.600 4.340 0.001 0.000 0.258 49 Q C -0.278 175.763 176.000 0.069 0.000 1.037 49 Q CA -0.274 55.568 55.803 0.065 0.000 0.764 49 Q CB 2.014 30.799 28.738 0.078 0.000 1.217 49 Q HN 0.469 nan 8.270 nan 0.000 0.490 50 K N 1.850 122.287 120.400 0.063 0.000 2.156 50 K HA 0.532 4.853 4.320 0.001 0.000 0.271 50 K C -0.915 175.732 176.600 0.077 0.000 0.995 50 K CA -0.443 55.889 56.287 0.074 0.000 0.890 50 K CB 1.009 33.540 32.500 0.052 0.000 1.073 50 K HN 0.229 nan 8.250 nan 0.000 0.454 51 V N 3.793 123.781 119.914 0.124 0.000 2.588 51 V HA 0.309 4.430 4.120 0.001 0.000 0.304 51 V C -0.989 175.177 176.094 0.119 0.000 1.042 51 V CA -0.831 61.550 62.300 0.136 0.000 0.877 51 V CB 1.773 33.719 31.823 0.205 0.000 0.996 51 V HN 0.841 nan 8.190 nan 0.000 0.425 52 E N 4.393 124.631 120.200 0.063 0.000 2.191 52 E HA 0.639 4.990 4.350 0.001 0.000 0.263 52 E C -1.352 175.265 176.600 0.028 0.000 0.881 52 E CA -0.458 55.946 56.400 0.008 0.000 0.757 52 E CB 2.240 31.935 29.700 -0.009 0.000 1.147 52 E HN 0.511 nan 8.360 nan 0.000 0.414 53 L N 2.009 123.242 121.223 0.017 0.000 2.334 53 L HA 0.598 4.939 4.340 0.001 0.000 0.273 53 L C -0.277 176.603 176.870 0.017 0.000 1.013 53 L CA -0.651 54.219 54.840 0.050 0.000 0.816 53 L CB 2.096 44.226 42.059 0.118 0.000 1.278 53 L HN 0.469 nan 8.230 nan 0.000 0.431 54 T N 1.570 116.142 114.554 0.030 0.000 2.881 54 T HA 0.513 4.863 4.350 0.001 0.000 0.291 54 T C -0.652 174.075 174.700 0.044 0.000 0.990 54 T CA -0.425 61.684 62.100 0.015 0.000 0.976 54 T CB 1.911 70.781 68.868 0.004 0.000 0.970 54 T HN 0.165 nan 8.240 nan 0.000 0.438 55 V N 3.519 123.458 119.914 0.042 0.000 2.444 55 V HA 0.499 4.620 4.120 0.001 0.000 0.294 55 V C -0.183 175.966 176.094 0.092 0.000 1.022 55 V CA -0.776 61.582 62.300 0.097 0.000 0.850 55 V CB 1.756 33.638 31.823 0.099 0.000 0.992 55 V HN 0.832 nan 8.190 nan 0.000 0.426 56 E N 3.160 123.469 120.200 0.181 0.000 2.227 56 E HA 0.627 4.978 4.350 0.001 0.000 0.268 56 E C -0.825 175.966 176.600 0.318 0.000 0.907 56 E CA -0.811 55.725 56.400 0.227 0.000 0.786 56 E CB 2.722 32.578 29.700 0.260 0.000 1.191 56 E HN 0.574 nan 8.360 nan 0.000 0.411 57 K N 1.711 122.215 120.400 0.173 0.000 2.375 57 K HA 0.251 4.572 4.320 0.001 0.000 0.249 57 K C -1.242 175.206 176.600 -0.254 0.000 0.942 57 K CA -0.623 55.578 56.287 -0.144 0.000 0.806 57 K CB 1.837 34.206 32.500 -0.218 0.000 1.227 57 K HN 0.500 nan 8.250 nan 0.000 0.430 58 E N 2.950 122.768 120.200 -0.638 0.000 2.130 58 E HA 0.254 4.605 4.350 0.001 0.000 0.284 58 E C -1.450 174.869 176.600 -0.467 0.000 1.018 58 E CA -0.679 55.175 56.400 -0.911 0.000 0.817 58 E CB 1.153 30.063 29.700 -1.317 0.000 1.078 58 E HN 0.254 nan 8.360 nan 0.000 0.396 59 V N 4.037 123.771 119.914 -0.301 0.000 2.443 59 V HA 0.445 4.566 4.120 0.001 0.000 0.293 59 V C 0.376 176.444 176.094 -0.045 0.000 1.021 59 V CA -0.077 62.145 62.300 -0.130 0.000 0.848 59 V CB 1.006 32.800 31.823 -0.048 0.000 0.998 59 V HN 0.940 nan 8.190 nan 0.000 0.424 60 A N 3.942 126.719 122.820 -0.072 0.000 2.832 60 A HA 0.002 4.323 4.320 0.001 0.000 0.280 60 A C 1.831 179.286 177.584 -0.215 0.000 1.464 60 A CA 1.451 53.459 52.037 -0.048 0.000 0.804 60 A CB -1.551 17.521 19.000 0.121 0.000 1.020 60 A HN 2.643 nan 8.150 nan 0.000 0.563 61 G N -3.545 105.063 108.800 -0.321 0.000 2.234 61 G HA2 -0.257 3.704 3.960 0.001 0.000 0.260 61 G HA3 -0.257 3.704 3.960 0.001 0.000 0.260 61 G C 0.097 174.664 174.900 -0.555 0.000 0.987 61 G CA 0.506 45.327 45.100 -0.464 0.000 0.625 61 G HN 1.377 nan 8.290 nan 0.000 0.532 62 F N -0.089 119.697 119.950 -0.273 0.000 2.394 62 F HA 0.609 5.137 4.527 0.002 0.000 0.340 62 F C 0.459 176.077 175.800 -0.302 0.000 1.105 62 F CA -0.991 56.895 58.000 -0.190 0.000 1.124 62 F CB 0.746 39.692 39.000 -0.090 0.000 1.145 62 F HN 0.055 nan 8.300 nan 0.000 0.505 63 W N 4.707 126.096 121.300 0.148 0.000 2.342 63 W HA 0.533 5.194 4.660 0.001 0.000 0.310 63 W C -0.579 175.965 176.519 0.042 0.000 1.128 63 W CA -0.806 56.573 57.345 0.056 0.000 1.322 63 W CB 1.092 30.569 29.460 0.030 0.000 1.251 63 W HN 0.276 nan 8.180 nan 0.000 0.439 64 V N 1.932 121.962 119.914 0.193 0.000 2.604 64 V HA 0.535 4.656 4.120 0.001 0.000 0.305 64 V C -0.150 175.976 176.094 0.053 0.000 1.043 64 V CA -1.774 60.581 62.300 0.092 0.000 0.888 64 V CB 1.521 33.352 31.823 0.013 0.000 0.995 64 V HN 0.436 nan 8.190 nan 0.000 0.429 65 K N 4.639 125.050 120.400 0.018 0.000 2.412 65 K HA 0.422 4.743 4.320 0.001 0.000 0.281 65 K C -0.643 175.890 176.600 -0.112 0.000 1.027 65 K CA 0.071 56.342 56.287 -0.027 0.000 0.989 65 K CB 0.952 33.434 32.500 -0.031 0.000 0.935 65 K HN 0.662 nan 8.250 nan 0.000 0.475 66 I N 5.493 125.946 120.570 -0.195 0.000 2.353 66 I HA 0.172 4.343 4.170 0.001 0.000 0.293 66 I C -2.073 173.853 176.117 -0.318 0.000 0.992 66 I CA -2.406 58.651 61.300 -0.406 0.000 1.268 66 I CB 1.278 38.759 38.000 -0.865 0.000 1.387 66 I HN 0.384 nan 8.210 nan 0.000 0.478 67 P HA 0.045 nan 4.420 nan 0.000 0.274 67 P C -0.819 176.401 177.300 -0.133 0.000 1.237 67 P CA -0.617 62.386 63.100 -0.161 0.000 0.793 67 P CB 0.539 32.171 31.700 -0.113 0.000 0.977 68 c N 2.929 121.486 118.600 -0.072 0.000 2.499 68 c HA 0.288 4.859 4.570 0.001 0.000 0.386 68 c C 1.302 175.404 174.090 0.020 0.000 1.293 68 c CA 0.171 56.486 56.329 -0.024 0.000 1.884 68 c CB -1.555 40.923 42.510 -0.054 0.000 2.509 68 c HN 0.375 nan 8.230 nan 0.000 0.566 69 V N 4.424 124.390 119.914 0.087 0.000 3.669 69 V HA 0.272 4.393 4.120 0.001 0.000 0.203 69 V C 0.664 176.822 176.094 0.107 0.000 1.149 69 V CA 0.358 62.721 62.300 0.105 0.000 1.346 69 V CB -0.196 31.721 31.823 0.158 0.000 1.510 69 V HN 0.758 nan 8.190 nan 0.000 0.506 70 E N 1.738 122.019 120.200 0.136 0.000 2.884 70 E HA 0.293 4.644 4.350 0.001 0.000 0.221 70 E C -0.439 176.242 176.600 0.135 0.000 1.137 70 E CA -0.224 56.244 56.400 0.113 0.000 1.160 70 E CB 0.827 30.583 29.700 0.094 0.000 1.385 70 E HN 0.338 nan 8.360 nan 0.000 0.442 71 Q N -0.718 119.173 119.800 0.151 0.000 2.324 71 Q HA -0.200 4.141 4.340 0.001 0.000 0.200 71 Q C -0.249 175.914 176.000 0.270 0.000 0.645 71 Q CA 1.087 57.027 55.803 0.229 0.000 1.377 71 Q CB -1.428 27.436 28.738 0.209 0.000 1.486 71 Q HN 0.501 nan 8.270 nan 0.000 0.796 72 L N -0.656 120.710 121.223 0.238 0.000 2.354 72 L HA 0.809 5.150 4.340 0.001 0.000 0.269 72 L C 1.009 178.068 176.870 0.315 0.000 1.005 72 L CA 0.081 55.104 54.840 0.305 0.000 0.819 72 L CB 2.028 44.279 42.059 0.321 0.000 1.311 72 L HN 0.290 nan 8.230 nan 0.000 0.423 73 G N 1.063 110.035 108.800 0.286 0.000 2.472 73 G HA2 -0.200 3.760 3.960 0.001 0.000 0.205 73 G HA3 -0.200 3.760 3.960 0.001 0.000 0.205 73 G C -0.426 174.481 174.900 0.011 0.000 1.270 73 G CA -0.529 44.595 45.100 0.040 0.000 0.974 73 G HN 0.477 nan 8.290 nan 0.000 0.542 74 S N 0.632 116.290 115.700 -0.071 0.000 3.716 74 S HA 0.392 4.863 4.470 0.001 0.000 0.254 74 S C 0.379 174.924 174.600 -0.091 0.000 1.209 74 S CA 0.389 58.553 58.200 -0.059 0.000 1.026 74 S CB -1.138 62.019 63.200 -0.072 0.000 1.625 74 S HN 0.792 nan 8.310 nan 0.000 0.500 75 c N 1.645 120.167 118.600 -0.130 0.000 2.399 75 c HA 0.714 5.285 4.570 0.001 0.000 0.348 75 c C 0.939 174.732 174.090 -0.496 0.000 1.183 75 c CA -0.815 55.316 56.329 -0.330 0.000 2.023 75 c CB 1.560 43.796 42.510 -0.456 0.000 2.361 75 c HN 0.548 nan 8.230 nan 0.000 0.521 76 S N -0.143 115.228 115.700 -0.548 0.000 2.482 76 S HA 0.699 5.170 4.470 0.001 0.000 0.303 76 S C -1.695 172.544 174.600 -0.602 0.000 1.091 76 S CA -0.306 57.646 58.200 -0.412 0.000 1.057 76 S CB 0.445 63.529 63.200 -0.193 0.000 1.031 76 S HN 0.611 nan 8.310 nan 0.000 0.485 77 Y N 2.230 122.539 120.300 0.014 0.000 2.332 77 Y HA 0.322 4.873 4.550 0.001 0.000 0.326 77 Y C 1.253 177.163 175.900 0.017 0.000 0.978 77 Y CA -0.807 57.303 58.100 0.017 0.000 1.205 77 Y CB 1.160 39.629 38.460 0.015 0.000 1.131 77 Y HN 0.592 nan 8.280 nan 0.000 0.462 78 E N 1.523 121.800 120.200 0.128 0.000 2.085 78 E HA -0.201 4.150 4.350 0.001 0.000 0.194 78 E C 0.093 176.748 176.600 0.092 0.000 0.994 78 E CA 1.234 57.684 56.400 0.084 0.000 0.801 78 E CB 0.129 29.865 29.700 0.060 0.000 0.743 78 E HN 0.514 nan 8.360 nan 0.000 0.453 79 N N -0.401 118.365 118.700 0.110 0.000 2.664 79 N HA 0.063 4.804 4.740 0.001 0.000 0.268 79 N C 0.495 176.057 175.510 0.085 0.000 1.222 79 N CA -0.140 52.963 53.050 0.088 0.000 0.805 79 N CB 0.519 39.047 38.487 0.068 0.000 1.399 79 N HN -0.005 nan 8.380 nan 0.000 0.547 80 I N -0.937 119.678 120.570 0.075 0.000 2.756 80 I HA -0.066 4.105 4.170 0.001 0.000 0.262 80 I C 1.214 177.363 176.117 0.054 0.000 1.225 80 I CA 0.438 61.755 61.300 0.029 0.000 1.472 80 I CB -0.352 37.636 38.000 -0.019 0.000 1.094 80 I HN 0.304 nan 8.210 nan 0.000 0.454 81 c N 1.941 120.590 118.600 0.082 0.000 2.413 81 c HA -0.160 4.411 4.570 0.001 0.000 0.276 81 c C 2.413 176.552 174.090 0.082 0.000 1.236 81 c CA 1.342 57.730 56.329 0.098 0.000 1.735 81 c CB -1.119 41.443 42.510 0.086 0.000 2.031 81 c HN 0.586 nan 8.230 nan 0.000 0.474 82 D N 0.545 120.985 120.400 0.067 0.000 2.178 82 D HA -0.044 4.597 4.640 0.001 0.000 0.202 82 D C 2.090 178.430 176.300 0.068 0.000 0.974 82 D CA 0.910 54.947 54.000 0.061 0.000 0.841 82 D CB -0.320 40.513 40.800 0.055 0.000 0.953 82 D HN 0.471 nan 8.370 nan 0.000 0.478 83 L N 0.253 121.510 121.223 0.058 0.000 2.131 83 L HA -0.076 4.265 4.340 0.001 0.000 0.206 83 L C 2.163 179.074 176.870 0.067 0.000 1.087 83 L CA 0.312 55.180 54.840 0.046 0.000 0.767 83 L CB -0.091 41.957 42.059 -0.018 0.000 0.917 83 L HN 0.020 nan 8.230 nan 0.000 0.441 84 I N 0.180 120.791 120.570 0.069 0.000 2.226 84 I HA -0.264 3.907 4.170 0.001 0.000 0.245 84 I C 2.139 178.360 176.117 0.175 0.000 1.100 84 I CA 1.424 62.785 61.300 0.102 0.000 1.374 84 I CB -1.106 36.953 38.000 0.099 0.000 1.057 84 I HN 0.251 nan 8.210 nan 0.000 0.413 85 D N 0.728 121.234 120.400 0.177 0.000 2.144 85 D HA -0.184 4.457 4.640 0.001 0.000 0.199 85 D C 2.154 178.533 176.300 0.132 0.000 0.984 85 D CA 1.076 55.179 54.000 0.172 0.000 0.834 85 D CB -0.056 40.796 40.800 0.086 0.000 0.955 85 D HN 0.443 nan 8.370 nan 0.000 0.465 86 E N -0.884 119.389 120.200 0.121 0.000 2.107 86 E HA -0.153 4.198 4.350 0.001 0.000 0.191 86 E C 1.665 178.340 176.600 0.124 0.000 0.982 86 E CA 0.428 56.891 56.400 0.105 0.000 0.809 86 E CB -0.034 29.727 29.700 0.101 0.000 0.756 86 E HN 0.306 nan 8.360 nan 0.000 0.459 87 Y N 0.090 120.413 120.300 0.038 0.000 2.457 87 Y HA 0.105 4.656 4.550 0.001 0.000 0.292 87 Y C 0.429 176.356 175.900 0.043 0.000 1.125 87 Y CA 0.766 58.885 58.100 0.032 0.000 1.254 87 Y CB 0.662 39.135 38.460 0.021 0.000 1.012 87 Y HN -0.143 nan 8.280 nan 0.000 0.555 88 I N 1.598 122.271 120.570 0.171 0.000 2.563 88 I HA 0.267 4.438 4.170 0.001 0.000 0.276 88 I C -2.631 173.594 176.117 0.180 0.000 1.074 88 I CA -2.125 59.260 61.300 0.142 0.000 1.124 88 I CB 1.436 39.524 38.000 0.147 0.000 1.225 88 I HN -0.186 nan 8.210 nan 0.000 0.482 89 P HA 0.028 nan 4.420 nan 0.000 0.260 89 P C -2.346 174.985 177.300 0.052 0.000 1.185 89 P CA -0.515 62.619 63.100 0.056 0.000 0.763 89 P CB -0.138 31.574 31.700 0.020 0.000 0.776 90 P HA 0.034 nan 4.420 nan 0.000 0.261 90 P C 1.076 178.317 177.300 -0.099 0.000 1.183 90 P CA 1.339 64.312 63.100 -0.212 0.000 0.761 90 P CB 0.239 31.778 31.700 -0.268 0.000 0.785 91 G N 1.974 110.731 108.800 -0.071 0.000 2.659 91 G HA2 -0.178 3.783 3.960 0.001 0.000 0.202 91 G HA3 -0.178 3.783 3.960 0.001 0.000 0.202 91 G C 0.320 175.231 174.900 0.019 0.000 1.186 91 G CA -0.347 44.737 45.100 -0.027 0.000 0.783 91 G HN 0.605 nan 8.290 nan 0.000 0.521 92 E N 2.023 122.246 120.200 0.039 0.000 2.391 92 E HA 0.475 4.826 4.350 0.001 0.000 0.255 92 E C 1.301 177.950 176.600 0.082 0.000 1.187 92 E CA 0.488 56.921 56.400 0.054 0.000 0.941 92 E CB 0.787 30.515 29.700 0.047 0.000 1.010 92 E HN 0.665 nan 8.360 nan 0.000 0.458 93 S N 0.291 116.040 115.700 0.083 0.000 2.617 93 S HA 0.170 4.641 4.470 0.001 0.000 0.259 93 S C 0.110 174.757 174.600 0.079 0.000 1.301 93 S CA -0.738 57.519 58.200 0.096 0.000 0.984 93 S CB 0.534 63.842 63.200 0.180 0.000 0.954 93 S HN 0.511 nan 8.310 nan 0.000 0.572 94 c N 1.890 120.518 118.600 0.048 0.000 2.454 94 c HA 0.690 5.261 4.570 0.001 0.000 0.336 94 c C -1.752 172.396 174.090 0.097 0.000 1.189 94 c CA -0.986 55.356 56.329 0.023 0.000 1.877 94 c CB 0.668 43.131 42.510 -0.077 0.000 2.348 94 c HN 0.792 nan 8.230 nan 0.000 0.508 95 P HA 0.114 nan 4.420 nan 0.000 0.286 95 P C -0.311 177.052 177.300 0.105 0.000 1.278 95 P CA 0.061 63.223 63.100 0.103 0.000 0.785 95 P CB 0.400 32.168 31.700 0.113 0.000 1.269 96 E N -0.583 119.681 120.200 0.108 0.000 2.281 96 E HA 0.249 4.600 4.350 0.001 0.000 0.262 96 E C -1.952 174.682 176.600 0.056 0.000 0.933 96 E CA -1.617 54.850 56.400 0.111 0.000 0.809 96 E CB 0.365 30.133 29.700 0.114 0.000 1.242 96 E HN 0.216 nan 8.360 nan 0.000 0.418 97 P HA 0.054 nan 4.420 nan 0.000 0.249 97 P C 1.032 178.499 177.300 0.277 0.000 1.229 97 P CA 0.132 63.368 63.100 0.226 0.000 0.788 97 P CB 0.250 32.176 31.700 0.376 0.000 1.072 98 L N -0.606 120.692 121.223 0.125 0.000 2.151 98 L HA -0.290 4.051 4.340 0.001 0.000 0.219 98 L C 2.468 179.420 176.870 0.137 0.000 1.083 98 L CA 1.914 56.815 54.840 0.100 0.000 0.782 98 L CB -1.475 40.578 42.059 -0.010 0.000 0.891 98 L HN 0.236 nan 8.230 nan 0.000 0.439 99 H N -0.055 119.051 119.070 0.060 0.000 2.256 99 H HA -0.062 4.494 4.556 0.001 0.000 0.301 99 H C 1.727 177.038 175.328 -0.029 0.000 1.062 99 H CA 1.936 57.995 56.048 0.019 0.000 1.283 99 H CB -0.337 29.424 29.762 -0.001 0.000 1.379 99 H HN 0.445 nan 8.280 nan 0.000 0.493 100 T N -1.663 112.930 114.554 0.065 0.000 3.816 100 T HA -0.060 4.291 4.350 0.001 0.000 0.256 100 T C 0.266 174.608 174.700 -0.597 0.000 1.117 100 T CA 0.617 62.559 62.100 -0.263 0.000 0.973 100 T CB -0.812 67.797 68.868 -0.433 0.000 1.070 100 T HN 0.330 nan 8.240 nan 0.000 0.604 101 Y N -0.873 119.465 120.300 0.063 0.000 2.493 101 Y HA 0.398 4.948 4.550 0.001 0.000 0.295 101 Y C 1.591 177.510 175.900 0.032 0.000 0.999 101 Y CA -0.487 57.634 58.100 0.036 0.000 1.010 101 Y CB 0.183 38.658 38.460 0.024 0.000 1.402 101 Y HN 0.377 nan 8.280 nan 0.000 0.586 102 G N 1.614 110.509 108.800 0.157 0.000 2.303 102 G HA2 -0.165 3.795 3.960 0.001 0.000 0.260 102 G HA3 -0.165 3.795 3.960 0.001 0.000 0.260 102 G C -0.870 174.093 174.900 0.104 0.000 1.106 102 G CA -0.244 44.908 45.100 0.087 0.000 0.900 102 G HN 0.035 nan 8.290 nan 0.000 0.495 103 L N 0.011 121.299 121.223 0.108 0.000 2.322 103 L HA 0.575 4.916 4.340 0.001 0.000 0.279 103 L C -1.335 175.590 176.870 0.092 0.000 1.036 103 L CA -2.171 52.752 54.840 0.138 0.000 0.807 103 L CB 0.767 42.889 42.059 0.106 0.000 1.226 103 L HN -0.016 nan 8.230 nan 0.000 0.433 104 P HA 0.162 nan 4.420 nan 0.000 0.271 104 P C -0.106 177.236 177.300 0.071 0.000 1.244 104 P CA -0.187 62.965 63.100 0.087 0.000 0.793 104 P CB 0.616 32.377 31.700 0.102 0.000 0.984 105 c N -2.417 116.125 118.600 -0.096 0.000 3.596 105 c HA 0.400 4.971 4.570 0.001 0.000 0.268 105 c C -0.078 173.711 174.090 -0.502 0.000 1.912 105 c CA -0.456 55.731 56.329 -0.236 0.000 1.721 105 c CB -1.430 40.859 42.510 -0.367 0.000 3.328 105 c HN 0.521 nan 8.230 nan 0.000 0.500 106 H N -1.053 117.925 119.070 -0.152 0.000 3.016 106 H HA 0.391 4.948 4.556 0.001 0.000 0.362 106 H C -0.899 173.955 175.328 -0.789 0.000 1.233 106 H CA -0.418 55.477 56.048 -0.255 0.000 1.124 106 H CB 1.236 30.888 29.762 -0.184 0.000 1.850 106 H HN 0.128 nan 8.280 nan 0.000 0.549 107 c N 2.523 120.934 118.600 -0.316 0.000 2.539 107 c HA 0.323 4.894 4.570 0.001 0.000 0.392 107 c C -1.590 172.340 174.090 -0.266 0.000 1.269 107 c CA -0.800 55.298 56.329 -0.386 0.000 2.250 107 c CB -0.161 42.340 42.510 -0.015 0.000 2.584 107 c HN 0.510 nan 8.230 nan 0.000 0.589 108 P HA 0.389 nan 4.420 nan 0.000 0.277 108 P C -1.102 175.980 177.300 -0.363 0.000 1.240 108 P CA -0.221 62.765 63.100 -0.190 0.000 0.798 108 P CB 0.284 31.947 31.700 -0.062 0.000 0.979 109 F N 0.959 120.927 119.950 0.030 0.000 2.402 109 F HA 0.312 4.840 4.527 0.001 0.000 0.355 109 F C 1.189 177.060 175.800 0.118 0.000 1.123 109 F CA -0.897 57.135 58.000 0.054 0.000 1.021 109 F CB 1.221 40.180 39.000 -0.070 0.000 1.160 109 F HN 0.161 nan 8.300 nan 0.000 0.451 110 K N 1.338 121.910 120.400 0.286 0.000 2.230 110 K HA 0.316 4.637 4.320 0.001 0.000 0.253 110 K C -0.342 176.404 176.600 0.243 0.000 1.008 110 K CA -0.775 55.633 56.287 0.201 0.000 0.910 110 K CB 0.630 33.201 32.500 0.119 0.000 0.994 110 K HN 0.422 nan 8.250 nan 0.000 0.495 111 E N -0.007 120.277 120.200 0.141 0.000 2.461 111 E HA 0.334 4.685 4.350 0.001 0.000 0.263 111 E C 0.558 177.185 176.600 0.045 0.000 1.143 111 E CA 0.749 57.214 56.400 0.109 0.000 0.994 111 E CB 0.180 29.915 29.700 0.059 0.000 0.973 111 E HN 0.919 nan 8.360 nan 0.000 0.457 112 G N -0.494 108.309 108.800 0.004 0.000 2.353 112 G HA2 0.133 4.094 3.960 0.001 0.000 0.424 112 G HA3 0.133 4.094 3.960 0.001 0.000 0.424 112 G C -0.925 173.869 174.900 -0.176 0.000 1.320 112 G CA -0.640 44.379 45.100 -0.135 0.000 0.995 112 G HN 0.539 nan 8.290 nan 0.000 0.580 113 T N 0.719 115.129 114.554 -0.241 0.000 2.829 113 T HA 0.622 4.973 4.350 0.001 0.000 0.282 113 T C -1.069 173.425 174.700 -0.343 0.000 0.990 113 T CA 0.167 62.172 62.100 -0.159 0.000 1.028 113 T CB 0.731 69.548 68.868 -0.086 0.000 0.951 113 T HN 0.402 nan 8.240 nan 0.000 0.460 114 Y N 1.425 121.706 120.300 -0.032 0.000 2.328 114 Y HA 0.509 5.060 4.550 0.001 0.000 0.337 114 Y C 0.565 176.424 175.900 -0.068 0.000 0.966 114 Y CA -0.638 57.436 58.100 -0.044 0.000 1.136 114 Y CB 1.790 40.213 38.460 -0.062 0.000 1.170 114 Y HN 0.490 nan 8.280 nan 0.000 0.470 115 S N 4.069 119.789 115.700 0.034 0.000 2.454 115 S HA 0.646 5.117 4.470 0.001 0.000 0.306 115 S C -1.640 172.905 174.600 -0.092 0.000 1.100 115 S CA -0.569 57.612 58.200 -0.031 0.000 1.087 115 S CB 0.581 63.756 63.200 -0.042 0.000 1.019 115 S HN 0.534 nan 8.310 nan 0.000 0.480 116 L N 7.451 128.576 121.223 -0.163 0.000 2.345 116 L HA 0.685 5.026 4.340 0.001 0.000 0.274 116 L C -2.789 173.867 176.870 -0.357 0.000 0.999 116 L CA -1.984 52.672 54.840 -0.307 0.000 0.849 116 L CB 1.186 43.099 42.059 -0.243 0.000 1.220 116 L HN 0.384 nan 8.230 nan 0.000 0.422 117 P HA 0.216 nan 4.420 nan 0.000 0.272 117 P C -0.455 176.685 177.300 -0.266 0.000 1.230 117 P CA -0.186 62.695 63.100 -0.365 0.000 0.788 117 P CB 0.368 31.855 31.700 -0.355 0.000 0.949 118 T N 1.760 116.245 114.554 -0.115 0.000 2.897 118 T HA 0.172 4.523 4.350 0.001 0.000 0.304 118 T C 0.259 174.941 174.700 -0.030 0.000 1.051 118 T CA 0.891 62.955 62.100 -0.060 0.000 1.132 118 T CB -0.351 68.507 68.868 -0.016 0.000 1.066 118 T HN 0.395 nan 8.240 nan 0.000 0.518 119 S N 1.736 117.429 115.700 -0.011 0.000 2.661 119 S HA 0.396 4.867 4.470 0.001 0.000 0.268 119 S C -1.158 173.477 174.600 0.059 0.000 1.162 119 S CA -1.109 57.119 58.200 0.047 0.000 0.817 119 S CB 1.365 64.594 63.200 0.047 0.000 1.141 119 S HN 0.773 nan 8.310 nan 0.000 0.477 120 N N 0.447 119.205 118.700 0.096 0.000 2.362 120 N HA 0.646 5.387 4.740 0.001 0.000 0.298 120 N C -1.764 173.870 175.510 0.205 0.000 1.048 120 N CA -0.426 52.689 53.050 0.108 0.000 0.858 120 N CB 2.050 40.584 38.487 0.079 0.000 1.218 120 N HN 0.525 nan 8.380 nan 0.000 0.488 121 F N 1.287 121.229 119.950 -0.014 0.000 2.730 121 F HA 0.170 4.698 4.527 0.001 0.000 0.335 121 F C -0.426 175.362 175.800 -0.020 0.000 1.212 121 F CA -0.679 57.313 58.000 -0.015 0.000 1.016 121 F CB 1.623 40.604 39.000 -0.032 0.000 1.290 121 F HN 0.280 nan 8.300 nan 0.000 0.495 122 T N 5.686 120.117 114.554 -0.205 0.000 2.832 122 T HA 0.348 4.699 4.350 0.001 0.000 0.296 122 T C -0.177 174.151 174.700 -0.620 0.000 0.968 122 T CA -0.315 61.592 62.100 -0.321 0.000 1.107 122 T CB 0.394 69.187 68.868 -0.125 0.000 0.916 122 T HN 0.388 nan 8.240 nan 0.000 0.517 123 V N 8.854 128.480 119.914 -0.481 0.000 2.617 123 V HA 0.160 4.281 4.120 0.001 0.000 0.304 123 V C -1.764 174.163 176.094 -0.278 0.000 1.040 123 V CA -1.279 60.760 62.300 -0.434 0.000 1.149 123 V CB -0.033 31.630 31.823 -0.267 0.000 0.914 123 V HN 0.823 nan 8.190 nan 0.000 0.487 124 P HA 0.093 nan 4.420 nan 0.000 0.266 124 P C -0.367 176.897 177.300 -0.060 0.000 1.215 124 P CA -0.170 62.881 63.100 -0.082 0.000 0.763 124 P CB 0.210 31.870 31.700 -0.067 0.000 0.806 125 D N 3.889 124.275 120.400 -0.025 0.000 2.357 125 D HA 0.076 4.717 4.640 0.001 0.000 0.265 125 D C -0.055 176.241 176.300 -0.008 0.000 1.334 125 D CA 0.543 54.527 54.000 -0.027 0.000 0.984 125 D CB 0.002 40.791 40.800 -0.018 0.000 1.077 125 D HN 0.234 nan 8.370 nan 0.000 0.514 126 L N 1.518 122.722 121.223 -0.032 0.000 2.299 126 L HA 0.409 4.750 4.340 0.001 0.000 0.268 126 L C 0.812 177.659 176.870 -0.039 0.000 1.012 126 L CA -1.052 53.775 54.840 -0.022 0.000 0.816 126 L CB 1.051 43.089 42.059 -0.036 0.000 1.355 126 L HN 0.154 nan 8.230 nan 0.000 0.457 127 E N 1.496 121.678 120.200 -0.031 0.000 1.893 127 E HA 0.246 4.597 4.350 0.001 0.000 0.269 127 E C -0.871 175.680 176.600 -0.083 0.000 1.129 127 E CA -0.410 55.964 56.400 -0.042 0.000 0.904 127 E CB 0.255 29.945 29.700 -0.017 0.000 1.077 127 E HN 0.335 nan 8.360 nan 0.000 0.407 128 L N 6.189 127.339 121.223 -0.122 0.000 2.559 128 L HA 0.126 4.467 4.340 0.001 0.000 0.274 128 L C -1.795 174.922 176.870 -0.256 0.000 1.205 128 L CA -1.429 53.285 54.840 -0.211 0.000 0.907 128 L CB -0.195 41.741 42.059 -0.204 0.000 1.153 128 L HN 0.438 nan 8.230 nan 0.000 0.490 129 P HA 0.119 nan 4.420 nan 0.000 0.274 129 P C 0.547 177.561 177.300 -0.476 0.000 1.246 129 P CA -0.557 62.295 63.100 -0.412 0.000 0.795 129 P CB 0.747 32.113 31.700 -0.556 0.000 1.006 130 S N -0.302 115.252 115.700 -0.244 0.000 2.419 130 S HA -0.133 4.338 4.470 0.001 0.000 0.233 130 S C 1.610 176.163 174.600 -0.077 0.000 1.016 130 S CA 0.595 58.723 58.200 -0.120 0.000 0.974 130 S CB -1.060 62.141 63.200 0.002 0.000 0.786 130 S HN 0.709 nan 8.310 nan 0.000 0.492 131 W N 1.240 122.579 121.300 0.065 0.000 2.519 131 W HA 0.303 4.964 4.660 0.001 0.000 0.266 131 W C 0.888 177.503 176.519 0.159 0.000 1.253 131 W CA -0.415 56.986 57.345 0.095 0.000 1.274 131 W CB -0.788 28.729 29.460 0.095 0.000 1.114 131 W HN 0.253 nan 8.180 nan 0.000 0.596 132 L N 4.174 125.059 121.223 -0.562 0.000 2.511 132 L HA 0.067 4.407 4.340 0.001 0.000 0.239 132 L C 1.009 177.822 176.870 -0.094 0.000 1.400 132 L CA 0.044 54.656 54.840 -0.379 0.000 1.226 132 L CB -0.433 41.125 42.059 -0.834 0.000 1.475 132 L HN -0.026 nan 8.230 nan 0.000 0.428 133 S N -0.360 115.415 115.700 0.125 0.000 2.590 133 S HA 0.427 4.898 4.470 0.001 0.000 0.282 133 S C 0.329 175.033 174.600 0.173 0.000 1.136 133 S CA -0.631 57.628 58.200 0.098 0.000 1.030 133 S CB 0.742 63.997 63.200 0.091 0.000 1.195 133 S HN 0.323 nan 8.310 nan 0.000 0.506 134 T N 0.981 115.607 114.554 0.120 0.000 2.851 134 T HA 0.632 4.983 4.350 0.001 0.000 0.298 134 T C 0.413 175.203 174.700 0.150 0.000 0.977 134 T CA 0.455 62.631 62.100 0.127 0.000 1.126 134 T CB 0.166 69.075 68.868 0.068 0.000 0.916 134 T HN 1.203 nan 8.240 nan 0.000 0.529 135 G N 2.959 111.884 108.800 0.208 0.000 2.333 135 G HA2 0.207 4.168 3.960 0.001 0.000 0.288 135 G HA3 0.207 4.168 3.960 0.001 0.000 0.288 135 G C -1.901 173.092 174.900 0.155 0.000 1.286 135 G CA -1.020 44.142 45.100 0.104 0.000 0.865 135 G HN 0.545 nan 8.290 nan 0.000 0.506 136 N N -0.172 118.487 118.700 -0.069 0.000 2.430 136 N HA 0.685 5.426 4.740 0.001 0.000 0.292 136 N C -1.499 173.961 175.510 -0.084 0.000 1.051 136 N CA 0.024 53.116 53.050 0.069 0.000 0.917 136 N CB 1.544 40.074 38.487 0.072 0.000 1.164 136 N HN 0.454 nan 8.380 nan 0.000 0.484 137 Y N -0.014 120.505 120.300 0.364 0.000 2.524 137 Y HA 0.456 5.007 4.550 0.001 0.000 0.347 137 Y C 0.178 176.278 175.900 0.333 0.000 1.005 137 Y CA -0.906 57.428 58.100 0.390 0.000 1.025 137 Y CB 2.224 40.847 38.460 0.272 0.000 1.275 137 Y HN 0.130 nan 8.280 nan 0.000 0.460 138 R N 2.740 123.480 120.500 0.400 0.000 2.534 138 R HA 0.744 5.085 4.340 0.001 0.000 0.301 138 R C -1.597 174.789 176.300 0.142 0.000 0.961 138 R CA -0.674 55.489 56.100 0.104 0.000 0.871 138 R CB 1.949 32.114 30.300 -0.224 0.000 1.170 138 R HN 0.618 nan 8.270 nan 0.000 0.446 139 I N 1.972 122.603 120.570 0.101 0.000 2.533 139 I HA 0.265 4.436 4.170 0.001 0.000 0.290 139 I C -0.731 175.421 176.117 0.059 0.000 1.056 139 I CA -0.694 60.667 61.300 0.102 0.000 1.057 139 I CB 2.434 40.513 38.000 0.132 0.000 1.240 139 I HN 0.442 nan 8.210 nan 0.000 0.423 140 Q N 4.332 124.160 119.800 0.047 0.000 2.340 140 Q HA 0.531 4.872 4.340 0.001 0.000 0.268 140 Q C -1.390 174.636 176.000 0.043 0.000 1.031 140 Q CA -0.431 55.392 55.803 0.033 0.000 0.804 140 Q CB 2.291 31.034 28.738 0.009 0.000 1.286 140 Q HN 0.651 nan 8.270 nan 0.000 0.448 141 S N 4.943 120.670 115.700 0.045 0.000 2.605 141 S HA 0.581 5.052 4.470 0.001 0.000 0.308 141 S C -0.961 173.660 174.600 0.034 0.000 1.113 141 S CA -0.567 57.661 58.200 0.047 0.000 1.049 141 S CB 0.609 63.839 63.200 0.050 0.000 1.001 141 S HN 0.646 nan 8.310 nan 0.000 0.480 142 I N 4.836 125.425 120.570 0.032 0.000 2.412 142 I HA 0.477 4.648 4.170 0.001 0.000 0.296 142 I C -0.421 175.713 176.117 0.027 0.000 0.987 142 I CA -0.673 60.641 61.300 0.024 0.000 1.180 142 I CB 1.655 39.665 38.000 0.017 0.000 1.340 142 I HN 0.494 nan 8.210 nan 0.000 0.455 143 L N 6.190 127.424 121.223 0.019 0.000 2.334 143 L HA 0.723 5.064 4.340 0.001 0.000 0.276 143 L C -0.596 176.286 176.870 0.019 0.000 1.014 143 L CA 0.028 54.878 54.840 0.017 0.000 0.815 143 L CB 1.600 43.658 42.059 -0.002 0.000 1.268 143 L HN 0.875 nan 8.230 nan 0.000 0.428 144 S N 1.403 117.118 115.700 0.025 0.000 2.615 144 S HA 0.669 5.139 4.470 0.001 0.000 0.268 144 S C -1.250 173.368 174.600 0.031 0.000 1.146 144 S CA -0.692 57.523 58.200 0.025 0.000 0.818 144 S CB 1.779 64.991 63.200 0.021 0.000 1.111 144 S HN 0.666 nan 8.310 nan 0.000 0.465 145 S N -0.668 115.049 115.700 0.029 0.000 2.572 145 S HA 0.725 5.196 4.470 0.001 0.000 0.274 145 S C 0.570 175.185 174.600 0.025 0.000 1.150 145 S CA -0.251 57.968 58.200 0.031 0.000 0.944 145 S CB 0.744 63.965 63.200 0.037 0.000 1.071 145 S HN 2.683 nan 8.310 nan 0.000 0.479 146 G N 1.266 110.080 108.800 0.023 0.000 2.305 146 G HA2 0.158 4.119 3.960 0.001 0.000 0.287 146 G HA3 0.158 4.119 3.960 0.001 0.000 0.287 146 G C 1.367 176.277 174.900 0.016 0.000 1.036 146 G CA 0.907 46.019 45.100 0.019 0.000 0.887 146 G HN 2.546 nan 8.290 nan 0.000 0.505 147 G N -0.816 107.993 108.800 0.015 0.000 2.304 147 G HA2 -0.293 3.668 3.960 0.001 0.000 0.252 147 G HA3 -0.293 3.668 3.960 0.001 0.000 0.252 147 G C 0.578 175.485 174.900 0.013 0.000 1.014 147 G CA 1.295 46.402 45.100 0.012 0.000 0.619 147 G HN 1.720 nan 8.290 nan 0.000 0.525 148 K N 0.980 121.389 120.400 0.015 0.000 2.379 148 K HA 0.502 4.823 4.320 0.001 0.000 0.284 148 K C 0.597 177.207 176.600 0.016 0.000 1.044 148 K CA -0.582 55.715 56.287 0.015 0.000 0.974 148 K CB 0.373 32.884 32.500 0.018 0.000 0.962 148 K HN 0.236 nan 8.250 nan 0.000 0.474 149 R N 4.492 125.000 120.500 0.014 0.000 2.370 149 R HA 0.105 4.446 4.340 0.001 0.000 0.309 149 R C 0.048 176.358 176.300 0.016 0.000 1.059 149 R CA 0.401 56.509 56.100 0.014 0.000 0.981 149 R CB 0.196 30.503 30.300 0.012 0.000 0.972 149 R HN 0.861 nan 8.270 nan 0.000 0.437 150 L N 2.310 123.542 121.223 0.016 0.000 2.537 150 L HA 0.455 4.796 4.340 0.001 0.000 0.224 150 L C 0.941 177.819 176.870 0.013 0.000 1.065 150 L CA 0.360 55.209 54.840 0.016 0.000 0.860 150 L CB 0.595 42.665 42.059 0.017 0.000 1.086 150 L HN 0.794 nan 8.230 nan 0.000 0.482 151 G N -1.292 107.515 108.800 0.011 0.000 2.703 151 G HA2 0.459 4.420 3.960 0.001 0.000 0.294 151 G HA3 0.459 4.420 3.960 0.001 0.000 0.294 151 G C -2.206 172.704 174.900 0.016 0.000 1.451 151 G CA -0.305 44.801 45.100 0.011 0.000 0.869 151 G HN -0.143 nan 8.290 nan 0.000 0.516 152 c N 1.912 120.528 118.600 0.026 0.000 2.727 152 c HA 0.728 5.299 4.570 0.001 0.000 0.369 152 c C -0.938 173.184 174.090 0.052 0.000 1.067 152 c CA -0.734 55.613 56.329 0.031 0.000 1.273 152 c CB -0.778 41.746 42.510 0.024 0.000 1.778 152 c HN 0.926 nan 8.230 nan 0.000 0.467 153 I N 2.544 123.148 120.570 0.058 0.000 2.730 153 I HA 0.768 4.939 4.170 0.001 0.000 0.298 153 I C -0.871 175.296 176.117 0.083 0.000 1.089 153 I CA -0.621 60.738 61.300 0.099 0.000 1.041 153 I CB 1.628 39.693 38.000 0.107 0.000 1.235 153 I HN 0.422 nan 8.210 nan 0.000 0.423 154 K N 5.008 125.469 120.400 0.102 0.000 2.270 154 K HA 0.814 5.134 4.320 0.001 0.000 0.255 154 K C -1.380 175.280 176.600 0.100 0.000 0.936 154 K CA -0.499 55.824 56.287 0.059 0.000 0.809 154 K CB 2.271 34.770 32.500 -0.002 0.000 1.131 154 K HN 0.620 nan 8.250 nan 0.000 0.427 155 I N 1.712 122.327 120.570 0.076 0.000 2.656 155 I HA 0.466 4.636 4.170 0.001 0.000 0.292 155 I C -1.105 175.041 176.117 0.048 0.000 1.144 155 I CA -0.902 60.449 61.300 0.084 0.000 1.038 155 I CB 2.239 40.343 38.000 0.174 0.000 1.244 155 I HN 0.640 nan 8.210 nan 0.000 0.420 156 A N 4.620 127.433 122.820 -0.013 0.000 2.343 156 A HA 0.987 5.308 4.320 0.001 0.000 0.316 156 A C -0.835 176.844 177.584 0.160 0.000 1.104 156 A CA -0.361 51.706 52.037 0.050 0.000 0.768 156 A CB 1.566 20.546 19.000 -0.033 0.000 1.213 156 A HN 0.882 nan 8.150 nan 0.000 0.456 157 A N 1.078 124.074 122.820 0.293 0.000 2.609 157 A HA 0.845 5.166 4.320 0.001 0.000 0.291 157 A C -0.487 177.315 177.584 0.365 0.000 1.096 157 A CA -0.408 51.852 52.037 0.371 0.000 0.684 157 A CB 1.252 20.494 19.000 0.404 0.000 1.282 157 A HN 1.020 nan 8.150 nan 0.000 0.412 158 S N -0.030 115.853 115.700 0.305 0.000 2.503 158 S HA 0.757 5.228 4.470 0.001 0.000 0.301 158 S C -0.882 173.847 174.600 0.215 0.000 1.087 158 S CA -0.401 57.968 58.200 0.281 0.000 1.042 158 S CB 0.848 64.171 63.200 0.205 0.000 1.043 158 S HN 0.520 nan 8.310 nan 0.000 0.489 159 L N 2.674 124.038 121.223 0.235 0.000 2.346 159 L HA 0.601 4.942 4.340 0.001 0.000 0.274 159 L C -0.045 176.896 176.870 0.119 0.000 1.007 159 L CA -0.547 54.369 54.840 0.127 0.000 0.818 159 L CB 1.859 43.959 42.059 0.068 0.000 1.284 159 L HN 0.534 nan 8.230 nan 0.000 0.424 160 K N 1.618 122.055 120.400 0.063 0.000 3.146 160 K HA 0.301 4.622 4.320 0.001 0.000 0.168 160 K C -0.041 176.572 176.600 0.021 0.000 1.075 160 K CA -0.294 56.022 56.287 0.048 0.000 0.843 160 K CB 1.048 33.572 32.500 0.041 0.000 1.002 160 K HN 0.800 nan 8.250 nan 0.000 0.597 161 G N 1.636 110.444 108.800 0.014 0.000 2.441 161 G HA2 0.160 4.121 3.960 0.001 0.000 0.243 161 G HA3 0.160 4.121 3.960 0.001 0.000 0.243 161 G C -0.107 174.786 174.900 -0.010 0.000 1.281 161 G CA -0.362 44.730 45.100 -0.012 0.000 0.854 161 G HN 0.247 nan 8.290 nan 0.000 0.560 162 R N 0.000 120.489 120.500 -0.019 0.000 2.786 162 R HA 0.000 4.341 4.340 0.001 0.000 0.208 162 R CA 0.000 56.090 56.100 -0.016 0.000 0.921 162 R CB 0.000 30.292 30.300 -0.014 0.000 0.687 162 R HN 0.000 nan 8.270 nan 0.000 0.535