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 2z9s_1_G DATA FIRST_RESID 3 DATA SEQUENCE SGNAKIGHPA PSFKATAVMP DGQFKDISLS DYKGKYVVFF FYPLDFTFVS DATA SEQUENCE PTEIIAFSDR AEEFKKLNCQ VIGASVDSHF CHLAWINTPK KQGGLGPMNI DATA SEQUENCE PLVSDPKRTI AQDYGVLKAD EGISFRGLFI IDDKGILRQI TINDLPVGRS DATA SEQUENCE VDEILRLVQA FQFTDKHGEV CPAGWKPGSD TIKPDVNKSK EYFSKQK 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 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.629 174.600 0.048 0.000 1.055 3 S CA 0.000 58.239 58.200 0.065 0.000 1.107 3 S CB 0.000 63.267 63.200 0.112 0.000 0.593 4 G N 3.632 112.444 108.800 0.019 0.000 2.509 4 G HA2 -0.282 3.673 3.960 -0.009 0.000 0.259 4 G HA3 -0.282 3.673 3.960 -0.009 0.000 0.259 4 G C 0.258 175.122 174.900 -0.059 0.000 1.169 4 G CA 0.503 45.592 45.100 -0.018 0.000 0.953 4 G HN 0.929 nan 8.290 nan 0.000 0.563 5 N N 1.225 119.855 118.700 -0.117 0.000 2.294 5 N HA 0.360 5.094 4.740 -0.009 0.000 0.186 5 N C 1.147 176.550 175.510 -0.179 0.000 1.107 5 N CA 0.853 53.824 53.050 -0.131 0.000 0.884 5 N CB 0.336 38.745 38.487 -0.131 0.000 1.030 5 N HN 1.083 nan 8.380 nan 0.000 0.482 6 A N 1.931 124.601 122.820 -0.250 0.000 2.500 6 A HA 0.123 4.438 4.320 -0.009 0.000 0.285 6 A C 0.107 177.626 177.584 -0.108 0.000 1.183 6 A CA 0.357 52.234 52.037 -0.266 0.000 0.851 6 A CB -0.353 18.397 19.000 -0.417 0.000 1.091 6 A HN 0.062 nan 8.150 nan 0.000 0.521 7 K N 2.122 122.445 120.400 -0.128 0.000 2.221 7 K HA 0.423 4.738 4.320 -0.009 0.000 0.258 7 K C -0.543 176.013 176.600 -0.074 0.000 0.944 7 K CA -0.909 55.296 56.287 -0.137 0.000 0.823 7 K CB 2.271 34.576 32.500 -0.325 0.000 1.113 7 K HN 0.610 nan 8.250 nan 0.000 0.431 8 I N 1.603 122.163 120.570 -0.016 0.000 2.505 8 I HA 0.174 4.338 4.170 -0.009 0.000 0.287 8 I C 0.824 176.969 176.117 0.046 0.000 1.104 8 I CA 1.166 62.484 61.300 0.030 0.000 1.387 8 I CB -0.301 37.731 38.000 0.054 0.000 1.404 8 I HN 0.945 nan 8.210 nan 0.000 0.528 9 G N 5.479 114.330 108.800 0.084 0.000 2.380 9 G HA2 -0.165 3.789 3.960 -0.009 0.000 0.197 9 G HA3 -0.165 3.789 3.960 -0.009 0.000 0.197 9 G C 0.314 175.375 174.900 0.269 0.000 1.001 9 G CA -0.042 45.159 45.100 0.168 0.000 0.668 9 G HN 0.733 nan 8.290 nan 0.000 0.483 10 H N 1.746 120.795 119.070 -0.036 0.000 2.651 10 H HA 0.452 4.996 4.556 -0.019 0.000 0.353 10 H C -2.295 172.997 175.328 -0.060 0.000 1.178 10 H CA -1.877 54.144 56.048 -0.045 0.000 1.224 10 H CB 2.264 32.000 29.762 -0.044 0.000 1.702 10 H HN 0.110 nan 8.280 nan 0.000 0.550 11 P HA -0.003 nan 4.420 nan 0.000 0.267 11 P C -0.662 176.623 177.300 -0.026 0.000 1.200 11 P CA -0.179 62.913 63.100 -0.013 0.000 0.772 11 P CB 0.545 32.223 31.700 -0.038 0.000 0.855 12 A N 5.109 127.904 122.820 -0.041 0.000 2.450 12 A HA 0.338 4.652 4.320 -0.009 0.000 0.255 12 A C -1.730 175.799 177.584 -0.091 0.000 1.096 12 A CA -1.306 50.697 52.037 -0.056 0.000 0.778 12 A CB -1.189 17.839 19.000 0.048 0.000 1.031 12 A HN 0.453 nan 8.150 nan 0.000 0.494 13 P HA 0.009 nan 4.420 nan 0.000 0.261 13 P C 0.321 177.622 177.300 0.002 0.000 1.173 13 P CA 0.321 63.328 63.100 -0.156 0.000 0.760 13 P CB 0.270 31.773 31.700 -0.328 0.000 0.783 14 S N 3.420 119.106 115.700 -0.023 0.000 2.587 14 S HA 0.557 5.021 4.470 -0.009 0.000 0.260 14 S C -0.027 174.630 174.600 0.094 0.000 1.353 14 S CA -0.200 57.962 58.200 -0.064 0.000 0.995 14 S CB -0.138 63.011 63.200 -0.085 0.000 0.912 14 S HN 0.554 nan 8.310 nan 0.000 0.568 15 F N -2.695 117.232 119.950 -0.038 0.000 2.725 15 F HA 0.681 5.199 4.527 -0.015 0.000 0.311 15 F C -1.346 174.430 175.800 -0.040 0.000 1.121 15 F CA -1.151 56.836 58.000 -0.023 0.000 0.978 15 F CB 1.363 40.360 39.000 -0.005 0.000 1.274 15 F HN 0.676 nan 8.300 nan 0.000 0.440 16 K N 2.970 123.547 120.400 0.295 0.000 2.656 16 K HA 0.813 5.127 4.320 -0.009 0.000 0.241 16 K C -1.708 175.006 176.600 0.190 0.000 0.967 16 K CA -0.142 56.250 56.287 0.175 0.000 0.946 16 K CB 1.444 33.973 32.500 0.048 0.000 1.164 16 K HN 1.207 nan 8.250 nan 0.000 0.459 17 A N 2.216 125.171 122.820 0.225 0.000 2.387 17 A HA 0.716 5.030 4.320 -0.009 0.000 0.298 17 A C -0.719 176.893 177.584 0.047 0.000 1.165 17 A CA -0.534 51.567 52.037 0.106 0.000 0.814 17 A CB 1.389 20.433 19.000 0.073 0.000 1.357 17 A HN 0.477 nan 8.150 nan 0.000 0.443 18 T N 0.944 115.474 114.554 -0.039 0.000 2.767 18 T HA 0.630 4.974 4.350 -0.009 0.000 0.288 18 T C 0.002 174.654 174.700 -0.079 0.000 0.963 18 T CA 0.468 62.485 62.100 -0.138 0.000 1.019 18 T CB 0.956 69.579 68.868 -0.408 0.000 0.923 18 T HN 1.190 nan 8.240 nan 0.000 0.468 19 A N 2.796 125.620 122.820 0.007 0.000 2.485 19 A HA 0.817 5.132 4.320 -0.009 0.000 0.292 19 A C -0.896 176.801 177.584 0.189 0.000 1.147 19 A CA -0.693 51.409 52.037 0.109 0.000 0.750 19 A CB 1.428 20.502 19.000 0.123 0.000 1.331 19 A HN 0.610 nan 8.150 nan 0.000 0.419 20 V N 2.966 123.024 119.914 0.240 0.000 2.318 20 V HA 0.270 4.384 4.120 -0.009 0.000 0.271 20 V C -0.006 176.179 176.094 0.152 0.000 1.030 20 V CA -0.521 61.951 62.300 0.286 0.000 0.844 20 V CB 0.765 32.791 31.823 0.338 0.000 1.015 20 V HN 0.827 nan 8.190 nan 0.000 0.460 21 M N 7.311 126.981 119.600 0.116 0.000 2.245 21 M HA 0.205 4.679 4.480 -0.009 0.000 0.330 21 M C -0.810 175.520 176.300 0.050 0.000 1.098 21 M CA -2.275 53.069 55.300 0.073 0.000 1.172 21 M CB 0.334 32.966 32.600 0.054 0.000 1.467 21 M HN 0.294 nan 8.290 nan 0.000 0.454 22 P HA -0.168 nan 4.420 nan 0.000 0.226 22 P C 0.233 177.545 177.300 0.020 0.000 1.146 22 P CA 1.388 64.506 63.100 0.029 0.000 0.773 22 P CB -0.150 31.570 31.700 0.033 0.000 0.772 23 D N -1.414 118.995 120.400 0.016 0.000 2.368 23 D HA 0.250 4.885 4.640 -0.009 0.000 0.218 23 D C 1.002 177.293 176.300 -0.015 0.000 1.112 23 D CA -0.083 53.918 54.000 0.002 0.000 0.834 23 D CB -0.159 40.641 40.800 0.001 0.000 0.953 23 D HN 0.202 nan 8.370 nan 0.000 0.505 24 G N 1.191 109.982 108.800 -0.015 0.000 2.728 24 G HA2 -0.043 3.912 3.960 -0.009 0.000 0.294 24 G HA3 -0.043 3.912 3.960 -0.009 0.000 0.294 24 G C -0.626 174.198 174.900 -0.128 0.000 1.342 24 G CA 0.086 45.156 45.100 -0.051 0.000 0.866 24 G HN 1.066 nan 8.290 nan 0.000 0.534 25 Q N -1.870 117.748 119.800 -0.302 0.000 3.245 25 Q HA -0.055 4.280 4.340 -0.009 0.000 0.028 25 Q C -0.764 174.993 176.000 -0.406 0.000 1.716 25 Q CA 1.472 56.951 55.803 -0.539 0.000 0.237 25 Q CB -1.094 27.471 28.738 -0.288 0.000 0.589 25 Q HN 1.673 nan 8.270 nan 0.000 0.323 26 F N 1.370 121.308 119.950 -0.020 0.000 2.378 26 F HA 0.813 5.335 4.527 -0.009 0.000 0.325 26 F C 0.707 176.472 175.800 -0.058 0.000 1.097 26 F CA -0.263 57.701 58.000 -0.059 0.000 1.079 26 F CB 1.036 39.941 39.000 -0.159 0.000 1.240 26 F HN 0.810 nan 8.300 nan 0.000 0.519 27 K N -0.297 120.188 120.400 0.141 0.000 2.522 27 K HA 0.470 4.784 4.320 -0.009 0.000 0.275 27 K C -2.216 174.405 176.600 0.036 0.000 1.006 27 K CA -0.775 55.550 56.287 0.064 0.000 0.890 27 K CB 1.865 34.394 32.500 0.048 0.000 1.475 27 K HN 0.544 nan 8.250 nan 0.000 0.441 28 D N 2.327 122.737 120.400 0.017 0.000 2.392 28 D HA 0.305 4.939 4.640 -0.009 0.000 0.228 28 D C -0.404 175.909 176.300 0.023 0.000 1.074 28 D CA -0.327 53.681 54.000 0.012 0.000 0.838 28 D CB 0.678 41.475 40.800 -0.004 0.000 1.067 28 D HN 0.305 nan 8.370 nan 0.000 0.511 29 I N 0.539 121.150 120.570 0.068 0.000 2.664 29 I HA 0.531 4.695 4.170 -0.009 0.000 0.308 29 I C 0.441 176.586 176.117 0.047 0.000 0.984 29 I CA -0.747 60.600 61.300 0.078 0.000 1.213 29 I CB 1.250 39.375 38.000 0.208 0.000 1.379 29 I HN 0.123 nan 8.210 nan 0.000 0.501 30 S N 2.334 117.983 115.700 -0.085 0.000 2.549 30 S HA 0.380 4.844 4.470 -0.009 0.000 0.280 30 S C 0.601 174.952 174.600 -0.414 0.000 1.109 30 S CA -0.517 57.520 58.200 -0.271 0.000 0.905 30 S CB 2.379 65.449 63.200 -0.216 0.000 1.081 30 S HN 0.570 nan 8.310 nan 0.000 0.477 31 L N 3.306 124.002 121.223 -0.878 0.000 1.990 31 L HA -0.142 4.193 4.340 -0.009 0.000 0.213 31 L C 2.544 179.269 176.870 -0.240 0.000 1.072 31 L CA 2.791 57.230 54.840 -0.669 0.000 0.755 31 L CB -1.300 40.263 42.059 -0.826 0.000 0.889 31 L HN 0.930 nan 8.230 nan 0.000 0.432 32 S N -0.996 114.538 115.700 -0.277 0.000 2.389 32 S HA -0.284 4.180 4.470 -0.009 0.000 0.231 32 S C 1.579 176.050 174.600 -0.214 0.000 1.052 32 S CA 1.517 59.601 58.200 -0.193 0.000 1.053 32 S CB -1.247 61.846 63.200 -0.178 0.000 0.886 32 S HN 0.607 nan 8.310 nan 0.000 0.456 33 D N 0.341 120.541 120.400 -0.333 0.000 2.417 33 D HA -0.081 4.553 4.640 -0.009 0.000 0.225 33 D C 0.258 176.122 176.300 -0.727 0.000 0.983 33 D CA 0.916 54.605 54.000 -0.519 0.000 0.949 33 D CB -0.288 40.114 40.800 -0.663 0.000 0.879 33 D HN 0.679 nan 8.370 nan 0.000 0.520 34 Y N 0.025 120.263 120.300 -0.103 0.000 2.588 34 Y HA 0.206 4.749 4.550 -0.012 0.000 0.247 34 Y C 0.808 176.673 175.900 -0.059 0.000 1.157 34 Y CA -0.678 57.380 58.100 -0.070 0.000 1.215 34 Y CB 0.278 38.693 38.460 -0.075 0.000 1.245 34 Y HN -0.308 nan 8.280 nan 0.000 0.534 35 K N 0.189 120.596 120.400 0.012 0.000 2.542 35 K HA 0.160 4.475 4.320 -0.009 0.000 0.276 35 K C 1.328 177.944 176.600 0.026 0.000 0.963 35 K CA 1.557 57.843 56.287 -0.002 0.000 0.975 35 K CB -0.041 32.435 32.500 -0.039 0.000 0.901 35 K HN 0.502 nan 8.250 nan 0.000 0.506 36 G N 1.519 110.335 108.800 0.027 0.000 2.253 36 G HA2 -0.293 3.662 3.960 -0.009 0.000 0.251 36 G HA3 -0.293 3.662 3.960 -0.009 0.000 0.251 36 G C -0.416 174.542 174.900 0.097 0.000 0.998 36 G CA 0.318 45.448 45.100 0.050 0.000 0.621 36 G HN 0.518 nan 8.290 nan 0.000 0.524 37 K N -0.265 120.207 120.400 0.119 0.000 2.316 37 K HA 0.591 4.905 4.320 -0.009 0.000 0.251 37 K C -0.816 175.898 176.600 0.191 0.000 0.934 37 K CA -1.077 55.315 56.287 0.176 0.000 0.802 37 K CB 1.888 34.495 32.500 0.178 0.000 1.171 37 K HN 0.043 nan 8.250 nan 0.000 0.426 38 Y N 0.972 121.316 120.300 0.072 0.000 2.480 38 Y HA 0.087 4.633 4.550 -0.005 0.000 0.338 38 Y C 0.288 176.219 175.900 0.051 0.000 1.220 38 Y CA 0.198 58.341 58.100 0.072 0.000 1.430 38 Y CB 0.804 39.329 38.460 0.109 0.000 1.311 38 Y HN 0.194 nan 8.280 nan 0.000 0.575 39 V N 3.794 123.770 119.914 0.102 0.000 2.735 39 V HA 0.423 4.538 4.120 -0.009 0.000 0.310 39 V C -1.067 175.078 176.094 0.086 0.000 1.061 39 V CA -1.031 61.289 62.300 0.034 0.000 0.913 39 V CB 2.130 33.918 31.823 -0.058 0.000 1.005 39 V HN 0.390 nan 8.190 nan 0.000 0.428 40 V N 4.926 124.857 119.914 0.029 0.000 2.305 40 V HA 0.387 4.502 4.120 -0.009 0.000 0.275 40 V C -0.815 175.313 176.094 0.057 0.000 1.020 40 V CA -0.384 61.934 62.300 0.031 0.000 0.811 40 V CB 1.066 32.801 31.823 -0.146 0.000 1.031 40 V HN 0.672 nan 8.190 nan 0.000 0.439 41 F N 7.948 127.882 119.950 -0.026 0.000 2.404 41 F HA 0.772 5.294 4.527 -0.008 0.000 0.354 41 F C -0.544 175.229 175.800 -0.044 0.000 1.122 41 F CA -1.771 56.155 58.000 -0.124 0.000 1.080 41 F CB 0.962 39.873 39.000 -0.149 0.000 1.131 41 F HN 0.454 nan 8.300 nan 0.000 0.471 42 F N 5.334 124.831 119.950 -0.755 0.000 2.569 42 F HA 0.740 5.262 4.527 -0.009 0.000 0.312 42 F C -1.936 173.435 175.800 -0.715 0.000 1.109 42 F CA -1.677 55.961 58.000 -0.603 0.000 0.919 42 F CB 0.663 39.449 39.000 -0.356 0.000 1.211 42 F HN 0.202 nan 8.300 nan 0.000 0.446 43 F N 2.465 122.205 119.950 -0.349 0.000 2.411 43 F HA 0.678 5.197 4.527 -0.013 0.000 0.324 43 F C -0.468 175.364 175.800 0.053 0.000 1.086 43 F CA -0.732 57.063 58.000 -0.341 0.000 1.028 43 F CB 1.406 40.271 39.000 -0.226 0.000 1.284 43 F HN 0.626 nan 8.300 nan 0.000 0.501 44 Y N -0.869 119.515 120.300 0.141 0.000 2.480 44 Y HA 0.393 4.939 4.550 -0.008 0.000 0.329 44 Y C -2.608 173.334 175.900 0.071 0.000 1.127 44 Y CA -2.438 55.752 58.100 0.151 0.000 1.037 44 Y CB 0.618 39.190 38.460 0.187 0.000 1.320 44 Y HN 0.249 nan 8.280 nan 0.000 0.446 45 P HA -0.225 nan 4.420 nan 0.000 0.207 45 P C -0.230 177.021 177.300 -0.082 0.000 0.954 45 P CA 1.572 64.669 63.100 -0.005 0.000 0.990 45 P CB 0.861 32.586 31.700 0.042 0.000 0.721 46 L N -2.173 119.052 121.223 0.003 0.000 2.327 46 L HA 0.431 4.765 4.340 -0.009 0.000 0.258 46 L C -0.002 176.808 176.870 -0.100 0.000 1.024 46 L CA -1.158 53.635 54.840 -0.078 0.000 0.825 46 L CB 1.638 43.624 42.059 -0.123 0.000 1.386 46 L HN -0.186 nan 8.230 nan 0.000 0.417 47 D N 0.063 120.304 120.400 -0.264 0.000 2.344 47 D HA 0.358 4.993 4.640 -0.009 0.000 0.244 47 D C -0.265 175.458 176.300 -0.962 0.000 1.134 47 D CA 0.323 53.768 54.000 -0.925 0.000 0.930 47 D CB 0.460 40.885 40.800 -0.626 0.000 1.175 47 D HN 0.335 nan 8.370 nan 0.000 0.437 48 F N -1.368 117.533 119.950 -1.747 0.000 3.074 48 F HA -0.262 4.259 4.527 -0.009 0.000 0.287 48 F C 1.100 176.628 175.800 -0.453 0.000 0.932 48 F CA 0.788 58.356 58.000 -0.721 0.000 0.995 48 F CB -2.294 36.439 39.000 -0.445 0.000 0.966 48 F HN 0.328 nan 8.300 nan 0.000 0.721 49 T N -3.817 110.511 114.554 -0.376 0.000 2.675 49 T HA 0.812 5.156 4.350 -0.009 0.000 0.241 49 T C 0.790 175.083 174.700 -0.679 0.000 0.949 49 T CA 0.170 61.795 62.100 -0.791 0.000 1.077 49 T CB 1.025 69.571 68.868 -0.536 0.000 1.797 49 T HN -0.109 nan 8.240 nan 0.000 0.551 50 F N -0.528 119.528 119.950 0.176 0.000 2.373 50 F HA 0.375 4.897 4.527 -0.009 0.000 0.253 50 F C 2.606 178.490 175.800 0.141 0.000 0.954 50 F CA -0.372 57.721 58.000 0.156 0.000 1.136 50 F CB -1.026 38.041 39.000 0.112 0.000 1.342 50 F HN 0.233 nan 8.300 nan 0.000 0.701 51 V N -0.233 119.878 119.914 0.328 0.000 2.660 51 V HA -0.256 3.858 4.120 -0.009 0.000 0.257 51 V C 2.351 178.546 176.094 0.169 0.000 1.088 51 V CA 1.989 64.414 62.300 0.209 0.000 1.106 51 V CB -1.123 30.813 31.823 0.189 0.000 0.686 51 V HN 0.419 nan 8.190 nan 0.000 0.481 52 S N 0.314 116.125 115.700 0.185 0.000 2.336 52 S HA -0.072 4.393 4.470 -0.009 0.000 0.214 52 S C 0.344 175.012 174.600 0.114 0.000 1.032 52 S CA 1.845 60.151 58.200 0.177 0.000 1.001 52 S CB -1.114 62.217 63.200 0.218 0.000 0.953 52 S HN 0.563 nan 8.310 nan 0.000 0.430 53 P HA -0.138 nan 4.420 nan 0.000 0.216 53 P C 1.657 178.911 177.300 -0.077 0.000 1.150 53 P CA 2.011 65.051 63.100 -0.100 0.000 0.843 53 P CB -0.721 30.878 31.700 -0.168 0.000 0.787 54 T N -2.381 112.179 114.554 0.010 0.000 2.759 54 T HA -0.190 4.155 4.350 -0.009 0.000 0.269 54 T C 1.948 176.628 174.700 -0.033 0.000 1.042 54 T CA 1.408 63.505 62.100 -0.006 0.000 1.140 54 T CB -0.848 68.040 68.868 0.034 0.000 0.864 54 T HN 0.176 nan 8.240 nan 0.000 0.455 55 E N 0.335 120.533 120.200 -0.003 0.000 2.028 55 E HA 0.042 4.387 4.350 -0.009 0.000 0.190 55 E C 2.172 178.772 176.600 -0.000 0.000 0.984 55 E CA 0.963 57.353 56.400 -0.017 0.000 0.800 55 E CB -0.207 29.524 29.700 0.052 0.000 0.758 55 E HN 0.664 nan 8.360 nan 0.000 0.448 56 I N 0.431 121.025 120.570 0.041 0.000 2.315 56 I HA -0.208 3.957 4.170 -0.009 0.000 0.248 56 I C 1.992 178.129 176.117 0.032 0.000 1.117 56 I CA 1.022 62.390 61.300 0.113 0.000 1.404 56 I CB 0.019 38.016 38.000 -0.006 0.000 1.071 56 I HN 0.156 nan 8.210 nan 0.000 0.419 57 I N 1.442 121.962 120.570 -0.084 0.000 2.226 57 I HA -0.258 3.906 4.170 -0.009 0.000 0.245 57 I C 2.850 178.934 176.117 -0.056 0.000 1.100 57 I CA 1.203 62.444 61.300 -0.098 0.000 1.374 57 I CB -0.651 37.267 38.000 -0.137 0.000 1.057 57 I HN 0.319 nan 8.210 nan 0.000 0.413 58 A N 0.782 123.548 122.820 -0.090 0.000 1.958 58 A HA -0.249 4.066 4.320 -0.009 0.000 0.221 58 A C 2.057 179.535 177.584 -0.176 0.000 1.178 58 A CA 1.856 53.795 52.037 -0.163 0.000 0.642 58 A CB -0.864 17.978 19.000 -0.263 0.000 0.816 58 A HN 0.344 nan 8.150 nan 0.000 0.453 59 F N -0.579 119.322 119.950 -0.080 0.000 2.118 59 F HA -0.036 4.486 4.527 -0.007 0.000 0.293 59 F C 2.934 178.733 175.800 -0.002 0.000 1.102 59 F CA 1.366 59.334 58.000 -0.054 0.000 1.247 59 F CB -0.740 38.163 39.000 -0.161 0.000 1.017 59 F HN 0.222 nan 8.300 nan 0.000 0.475 60 S N -0.097 115.710 115.700 0.178 0.000 2.407 60 S HA -0.231 4.234 4.470 -0.009 0.000 0.235 60 S C 1.762 176.407 174.600 0.076 0.000 1.036 60 S CA 2.007 60.264 58.200 0.096 0.000 1.013 60 S CB -0.460 62.755 63.200 0.027 0.000 0.820 60 S HN 0.298 nan 8.310 nan 0.000 0.476 61 D N 0.781 121.210 120.400 0.049 0.000 2.091 61 D HA 0.006 4.640 4.640 -0.009 0.000 0.199 61 D C 1.931 178.264 176.300 0.054 0.000 0.980 61 D CA 1.026 55.042 54.000 0.027 0.000 0.831 61 D CB -0.273 40.520 40.800 -0.012 0.000 0.987 61 D HN 0.428 nan 8.370 nan 0.000 0.460 62 R N 0.804 121.351 120.500 0.078 0.000 2.325 62 R HA 0.294 4.628 4.340 -0.009 0.000 0.214 62 R C 1.803 178.251 176.300 0.247 0.000 0.961 62 R CA 0.253 56.419 56.100 0.110 0.000 1.086 62 R CB 0.015 30.359 30.300 0.073 0.000 1.037 62 R HN 0.045 nan 8.270 nan 0.000 0.493 63 A N 1.919 124.879 122.820 0.234 0.000 1.909 63 A HA -0.305 4.010 4.320 -0.009 0.000 0.221 63 A C 1.943 179.682 177.584 0.258 0.000 1.223 63 A CA 1.740 53.931 52.037 0.258 0.000 0.658 63 A CB -0.279 18.810 19.000 0.148 0.000 0.831 63 A HN 0.233 nan 8.150 nan 0.000 0.462 64 E N -0.282 120.010 120.200 0.153 0.000 2.033 64 E HA -0.219 4.126 4.350 -0.009 0.000 0.199 64 E C 1.914 178.567 176.600 0.088 0.000 1.011 64 E CA 1.622 58.086 56.400 0.107 0.000 0.815 64 E CB -0.594 29.141 29.700 0.058 0.000 0.755 64 E HN 0.805 nan 8.360 nan 0.000 0.451 65 E N -0.745 119.473 120.200 0.029 0.000 2.284 65 E HA -0.206 4.139 4.350 -0.009 0.000 0.200 65 E C 1.922 178.431 176.600 -0.152 0.000 1.008 65 E CA 0.982 57.323 56.400 -0.099 0.000 0.829 65 E CB -0.264 29.309 29.700 -0.211 0.000 0.744 65 E HN 0.268 nan 8.360 nan 0.000 0.491 66 F N 0.568 120.559 119.950 0.069 0.000 2.317 66 F HA 0.016 4.538 4.527 -0.008 0.000 0.290 66 F C 2.264 178.106 175.800 0.071 0.000 1.075 66 F CA 0.318 58.369 58.000 0.086 0.000 1.380 66 F CB 0.175 39.249 39.000 0.123 0.000 1.093 66 F HN -0.225 nan 8.300 nan 0.000 0.524 67 K N 1.039 121.587 120.400 0.245 0.000 2.103 67 K HA -0.163 4.151 4.320 -0.009 0.000 0.207 67 K C 1.718 178.384 176.600 0.111 0.000 1.048 67 K CA 1.234 57.616 56.287 0.158 0.000 0.930 67 K CB -0.489 32.084 32.500 0.122 0.000 0.716 67 K HN 0.330 nan 8.250 nan 0.000 0.444 68 K N 0.553 121.002 120.400 0.082 0.000 2.209 68 K HA -0.039 4.276 4.320 -0.009 0.000 0.204 68 K C 1.681 178.307 176.600 0.043 0.000 1.048 68 K CA 0.728 57.043 56.287 0.047 0.000 0.940 68 K CB -0.052 32.459 32.500 0.017 0.000 0.729 68 K HN 0.090 nan 8.250 nan 0.000 0.451 69 L N 1.428 122.684 121.223 0.056 0.000 2.653 69 L HA 0.070 4.405 4.340 -0.009 0.000 0.232 69 L C 0.410 177.321 176.870 0.068 0.000 1.169 69 L CA -0.236 54.628 54.840 0.040 0.000 0.951 69 L CB -0.592 41.483 42.059 0.026 0.000 1.181 69 L HN 0.327 nan 8.230 nan 0.000 0.460 70 N N 0.285 119.041 118.700 0.094 0.000 2.721 70 N HA -0.244 4.491 4.740 -0.009 0.000 0.249 70 N C -0.630 174.978 175.510 0.164 0.000 1.072 70 N CA 0.499 53.618 53.050 0.114 0.000 0.710 70 N CB -0.909 37.636 38.487 0.096 0.000 0.993 70 N HN 0.390 nan 8.380 nan 0.000 0.547 71 C N 1.578 120.994 119.300 0.193 0.000 2.345 71 C HA 0.523 4.977 4.460 -0.009 0.000 0.323 71 C C 0.282 175.371 174.990 0.165 0.000 1.276 71 C CA -0.574 58.587 59.018 0.238 0.000 1.543 71 C CB 1.377 29.328 27.740 0.352 0.000 2.211 71 C HN 0.546 nan 8.230 nan 0.000 0.493 72 Q N 3.705 123.542 119.800 0.061 0.000 2.241 72 Q HA 0.695 5.030 4.340 -0.009 0.000 0.254 72 Q C -1.151 174.755 176.000 -0.157 0.000 0.917 72 Q CA -0.177 55.580 55.803 -0.077 0.000 0.919 72 Q CB 1.532 30.113 28.738 -0.261 0.000 1.237 72 Q HN 0.662 nan 8.270 nan 0.000 0.434 73 V N 5.704 125.506 119.914 -0.186 0.000 2.513 73 V HA 0.580 4.695 4.120 -0.009 0.000 0.299 73 V C -0.299 175.686 176.094 -0.182 0.000 1.035 73 V CA -0.607 61.543 62.300 -0.250 0.000 0.889 73 V CB 1.526 33.114 31.823 -0.392 0.000 0.988 73 V HN 0.765 nan 8.190 nan 0.000 0.440 74 I N 3.107 123.597 120.570 -0.134 0.000 2.569 74 I HA 0.654 4.819 4.170 -0.009 0.000 0.290 74 I C 0.397 176.300 176.117 -0.356 0.000 1.088 74 I CA -0.472 60.764 61.300 -0.106 0.000 1.047 74 I CB 2.251 40.287 38.000 0.061 0.000 1.237 74 I HN 0.717 nan 8.210 nan 0.000 0.421 75 G N 3.746 112.249 108.800 -0.495 0.000 2.400 75 G HA2 0.849 4.804 3.960 -0.009 0.000 0.333 75 G HA3 0.849 4.804 3.960 -0.009 0.000 0.333 75 G C -1.220 173.312 174.900 -0.613 0.000 1.143 75 G CA -0.545 43.954 45.100 -1.002 0.000 0.914 75 G HN 0.820 nan 8.290 nan 0.000 0.480 76 A N 0.513 122.886 122.820 -0.745 0.000 2.574 76 A HA 0.910 5.225 4.320 -0.009 0.000 0.297 76 A C -0.212 177.058 177.584 -0.523 0.000 1.062 76 A CA 0.008 51.744 52.037 -0.501 0.000 0.686 76 A CB 1.672 20.263 19.000 -0.681 0.000 1.285 76 A HN 2.070 nan 8.150 nan 0.000 0.403 77 S N -0.422 115.040 115.700 -0.395 0.000 2.625 77 S HA 0.551 5.015 4.470 -0.009 0.000 0.271 77 S C 0.564 175.038 174.600 -0.209 0.000 1.161 77 S CA 0.052 57.938 58.200 -0.524 0.000 0.820 77 S CB 0.837 63.413 63.200 -1.040 0.000 1.137 77 S HN 2.030 nan 8.310 nan 0.000 0.470 78 V N -1.655 118.135 119.914 -0.208 0.000 3.380 78 V HA 0.185 4.300 4.120 -0.009 0.000 0.268 78 V C 0.126 176.127 176.094 -0.155 0.000 1.168 78 V CA 0.627 62.839 62.300 -0.148 0.000 1.156 78 V CB -1.171 30.566 31.823 -0.143 0.000 0.785 78 V HN 0.751 nan 8.190 nan 0.000 0.487 79 D N 2.929 123.220 120.400 -0.181 0.000 2.424 79 D HA 0.175 4.810 4.640 -0.009 0.000 0.244 79 D C 0.845 176.905 176.300 -0.400 0.000 1.134 79 D CA 0.958 54.826 54.000 -0.220 0.000 0.881 79 D CB 1.604 42.321 40.800 -0.139 0.000 1.191 79 D HN 0.672 nan 8.370 nan 0.000 0.445 80 S N 1.956 117.485 115.700 -0.285 0.000 2.580 80 S HA -0.096 4.369 4.470 -0.009 0.000 0.261 80 S C 1.465 175.769 174.600 -0.493 0.000 1.366 80 S CA -0.204 57.825 58.200 -0.285 0.000 0.996 80 S CB 0.451 63.550 63.200 -0.168 0.000 0.902 80 S HN 0.600 nan 8.310 nan 0.000 0.566 81 H N 0.142 118.930 119.070 -0.470 0.000 2.502 81 H HA 0.040 4.591 4.556 -0.009 0.000 0.283 81 H C 1.303 176.390 175.328 -0.402 0.000 1.015 81 H CA 0.835 56.568 56.048 -0.526 0.000 1.298 81 H CB -0.625 28.676 29.762 -0.768 0.000 1.411 81 H HN 0.624 nan 8.280 nan 0.000 0.556 82 F N 1.158 120.790 119.950 -0.529 0.000 2.259 82 F HA -0.050 4.471 4.527 -0.009 0.000 0.298 82 F C 2.910 178.718 175.800 0.013 0.000 1.088 82 F CA 0.921 58.806 58.000 -0.191 0.000 1.358 82 F CB -0.640 38.208 39.000 -0.253 0.000 1.040 82 F HN 0.298 nan 8.300 nan 0.000 0.505 83 C N -0.442 118.936 119.300 0.129 0.000 2.446 83 C HA -0.140 4.314 4.460 -0.009 0.000 0.279 83 C C 2.963 178.133 174.990 0.301 0.000 1.366 83 C CA 0.914 60.053 59.018 0.203 0.000 1.763 83 C CB -1.224 26.563 27.740 0.079 0.000 1.929 83 C HN 0.381 nan 8.230 nan 0.000 0.509 84 H N 0.107 119.272 119.070 0.159 0.000 2.299 84 H HA -0.034 4.516 4.556 -0.010 0.000 0.302 84 H C 1.966 177.439 175.328 0.243 0.000 1.078 84 H CA 1.872 58.041 56.048 0.201 0.000 1.323 84 H CB -0.908 28.958 29.762 0.173 0.000 1.381 84 H HN 0.450 nan 8.280 nan 0.000 0.498 85 L N 0.591 122.053 121.223 0.399 0.000 2.265 85 L HA -0.036 4.298 4.340 -0.009 0.000 0.215 85 L C 2.153 179.210 176.870 0.312 0.000 1.117 85 L CA 1.533 56.582 54.840 0.349 0.000 0.782 85 L CB -0.554 41.763 42.059 0.430 0.000 0.914 85 L HN 0.211 nan 8.230 nan 0.000 0.441 86 A N -2.135 120.903 122.820 0.364 0.000 2.021 86 A HA -0.126 4.189 4.320 -0.009 0.000 0.216 86 A C 1.969 179.841 177.584 0.481 0.000 1.163 86 A CA 0.731 53.008 52.037 0.400 0.000 0.676 86 A CB -0.956 18.308 19.000 0.440 0.000 0.818 86 A HN 0.640 nan 8.150 nan 0.000 0.453 87 W N 1.732 123.084 121.300 0.088 0.000 2.409 87 W HA -0.077 4.577 4.660 -0.010 0.000 0.299 87 W C 1.952 178.415 176.519 -0.093 0.000 1.203 87 W CA 1.318 58.502 57.345 -0.267 0.000 1.298 87 W CB -0.305 28.772 29.460 -0.638 0.000 1.127 87 W HN 0.430 nan 8.180 nan 0.000 0.528 88 I N -0.778 119.847 120.570 0.091 0.000 2.361 88 I HA -0.219 3.946 4.170 -0.009 0.000 0.251 88 I C 1.121 177.242 176.117 0.006 0.000 1.133 88 I CA 1.571 62.849 61.300 -0.037 0.000 1.413 88 I CB -1.105 36.907 38.000 0.021 0.000 1.073 88 I HN -0.149 nan 8.210 nan 0.000 0.424 89 N N 1.140 119.900 118.700 0.099 0.000 2.421 89 N HA 0.069 4.804 4.740 -0.009 0.000 0.201 89 N C -0.286 175.295 175.510 0.119 0.000 1.198 89 N CA 0.346 53.457 53.050 0.102 0.000 0.838 89 N CB 0.170 38.736 38.487 0.133 0.000 1.011 89 N HN 0.336 nan 8.380 nan 0.000 0.463 90 T N 2.212 116.836 114.554 0.116 0.000 2.758 90 T HA 0.299 4.644 4.350 -0.009 0.000 0.285 90 T C -2.575 172.154 174.700 0.049 0.000 0.981 90 T CA -1.502 60.689 62.100 0.152 0.000 0.965 90 T CB 1.963 71.030 68.868 0.333 0.000 0.927 90 T HN -0.120 nan 8.240 nan 0.000 0.448 91 P HA -0.036 nan 4.420 nan 0.000 0.259 91 P C 0.392 177.690 177.300 -0.002 0.000 1.155 91 P CA 0.089 63.203 63.100 0.022 0.000 0.759 91 P CB 0.484 32.209 31.700 0.042 0.000 0.753 92 K N 3.694 124.070 120.400 -0.041 0.000 2.089 92 K HA -0.221 4.094 4.320 -0.009 0.000 0.210 92 K C 1.597 178.187 176.600 -0.017 0.000 1.048 92 K CA 1.861 58.109 56.287 -0.065 0.000 0.926 92 K CB -0.410 32.049 32.500 -0.067 0.000 0.714 92 K HN 0.404 nan 8.250 nan 0.000 0.448 93 K N 0.252 120.655 120.400 0.005 0.000 2.147 93 K HA -0.166 4.149 4.320 -0.009 0.000 0.205 93 K C 2.136 178.767 176.600 0.051 0.000 1.049 93 K CA 1.280 57.581 56.287 0.024 0.000 0.936 93 K CB -0.012 32.501 32.500 0.022 0.000 0.722 93 K HN 0.080 nan 8.250 nan 0.000 0.446 94 Q N -0.520 119.318 119.800 0.064 0.000 2.482 94 Q HA 0.001 4.336 4.340 -0.009 0.000 0.209 94 Q C 0.463 176.554 176.000 0.152 0.000 0.961 94 Q CA 0.882 56.746 55.803 0.103 0.000 0.945 94 Q CB 0.573 29.378 28.738 0.111 0.000 1.012 94 Q HN 0.444 nan 8.270 nan 0.000 0.515 95 G N -1.884 106.990 108.800 0.125 0.000 2.135 95 G HA2 -0.149 3.806 3.960 -0.009 0.000 0.183 95 G HA3 -0.149 3.806 3.960 -0.009 0.000 0.183 95 G C 0.272 175.258 174.900 0.144 0.000 1.004 95 G CA -0.199 45.008 45.100 0.179 0.000 0.677 95 G HN 0.611 nan 8.290 nan 0.000 0.512 96 G N -1.226 107.555 108.800 -0.032 0.000 2.641 96 G HA2 0.682 4.637 3.960 -0.009 0.000 0.239 96 G HA3 0.682 4.637 3.960 -0.009 0.000 0.239 96 G C 1.030 175.543 174.900 -0.645 0.000 1.402 96 G CA -0.153 44.746 45.100 -0.334 0.000 1.046 96 G HN 0.471 nan 8.290 nan 0.000 0.565 97 L N -0.423 120.384 121.223 -0.693 0.000 2.547 97 L HA 0.355 4.689 4.340 -0.009 0.000 0.218 97 L C 1.523 178.218 176.870 -0.292 0.000 1.048 97 L CA 0.642 55.129 54.840 -0.589 0.000 0.859 97 L CB -0.370 41.276 42.059 -0.688 0.000 1.128 97 L HN 0.960 nan 8.230 nan 0.000 0.483 98 G N 1.169 109.847 108.800 -0.204 0.000 2.796 98 G HA2 -0.196 3.759 3.960 -0.009 0.000 0.226 98 G HA3 -0.196 3.759 3.960 -0.009 0.000 0.226 98 G C -2.581 172.267 174.900 -0.087 0.000 1.381 98 G CA -0.660 44.376 45.100 -0.105 0.000 0.867 98 G HN 0.083 nan 8.290 nan 0.000 0.552 99 P HA 0.249 nan 4.420 nan 0.000 0.266 99 P C -0.166 177.108 177.300 -0.042 0.000 1.193 99 P CA 0.449 63.530 63.100 -0.032 0.000 0.770 99 P CB 0.477 32.168 31.700 -0.016 0.000 0.836 100 M N 2.560 122.143 119.600 -0.027 0.000 2.602 100 M HA 0.261 4.735 4.480 -0.009 0.000 0.312 100 M C 0.856 177.158 176.300 0.004 0.000 1.181 100 M CA -0.549 54.738 55.300 -0.023 0.000 0.910 100 M CB 1.841 34.423 32.600 -0.031 0.000 1.723 100 M HN 0.268 nan 8.290 nan 0.000 0.459 101 N N 0.670 119.381 118.700 0.017 0.000 2.171 101 N HA 0.246 4.980 4.740 -0.009 0.000 0.212 101 N C -0.483 175.051 175.510 0.039 0.000 1.184 101 N CA 0.145 53.215 53.050 0.033 0.000 0.888 101 N CB 1.725 40.239 38.487 0.044 0.000 1.038 101 N HN 0.405 nan 8.380 nan 0.000 0.517 102 I N 1.952 122.539 120.570 0.029 0.000 2.493 102 I HA 0.434 4.598 4.170 -0.009 0.000 0.298 102 I C -2.417 173.704 176.117 0.008 0.000 0.998 102 I CA -2.588 58.723 61.300 0.018 0.000 1.137 102 I CB 1.781 39.798 38.000 0.029 0.000 1.310 102 I HN -0.344 nan 8.210 nan 0.000 0.445 103 P HA 0.416 nan 4.420 nan 0.000 0.285 103 P C -0.957 176.335 177.300 -0.014 0.000 1.259 103 P CA -0.339 62.776 63.100 0.025 0.000 0.794 103 P CB 0.732 32.467 31.700 0.058 0.000 0.940 104 L N 3.566 124.788 121.223 -0.001 0.000 2.319 104 L HA 0.493 4.828 4.340 -0.009 0.000 0.281 104 L C 0.279 177.183 176.870 0.055 0.000 1.005 104 L CA -1.124 53.676 54.840 -0.067 0.000 0.828 104 L CB 1.635 43.571 42.059 -0.205 0.000 1.227 104 L HN 0.176 nan 8.230 nan 0.000 0.415 105 V N 0.426 120.367 119.914 0.046 0.000 2.716 105 V HA 0.627 4.741 4.120 -0.009 0.000 0.304 105 V C 0.212 176.406 176.094 0.167 0.000 1.053 105 V CA -0.245 62.119 62.300 0.108 0.000 0.984 105 V CB 1.842 33.698 31.823 0.055 0.000 1.021 105 V HN 0.705 nan 8.190 nan 0.000 0.467 106 S N 2.530 118.290 115.700 0.100 0.000 2.525 106 S HA 0.508 4.972 4.470 -0.009 0.000 0.290 106 S C -0.465 174.124 174.600 -0.018 0.000 1.152 106 S CA -0.227 57.976 58.200 0.006 0.000 1.072 106 S CB 1.238 64.391 63.200 -0.079 0.000 1.027 106 S HN 1.036 nan 8.310 nan 0.000 0.500 107 D N 1.914 122.293 120.400 -0.035 0.000 2.739 107 D HA 0.286 4.921 4.640 -0.009 0.000 0.335 107 D C -1.843 174.432 176.300 -0.042 0.000 1.216 107 D CA -1.823 52.163 54.000 -0.022 0.000 0.808 107 D CB 0.657 41.464 40.800 0.011 0.000 1.121 107 D HN 0.178 nan 8.370 nan 0.000 0.499 108 P HA -0.058 nan 4.420 nan 0.000 0.251 108 P C 0.028 177.307 177.300 -0.034 0.000 1.251 108 P CA 0.484 63.557 63.100 -0.046 0.000 0.763 108 P CB -0.173 31.507 31.700 -0.033 0.000 1.067 109 K N -0.370 120.014 120.400 -0.027 0.000 2.533 109 K HA 0.212 4.526 4.320 -0.009 0.000 0.202 109 K C 0.692 177.278 176.600 -0.024 0.000 1.096 109 K CA -0.553 55.721 56.287 -0.020 0.000 1.056 109 K CB 0.176 32.673 32.500 -0.005 0.000 0.890 109 K HN -0.247 nan 8.250 nan 0.000 0.552 110 R N 0.304 120.781 120.500 -0.038 0.000 3.973 110 R HA -0.264 4.071 4.340 -0.009 0.000 0.322 110 R C 0.706 176.990 176.300 -0.026 0.000 1.238 110 R CA 1.964 58.032 56.100 -0.053 0.000 0.937 110 R CB -3.155 27.103 30.300 -0.070 0.000 1.340 110 R HN 0.542 nan 8.270 nan 0.000 0.552 111 T N -1.570 112.987 114.554 0.005 0.000 2.857 111 T HA 0.103 4.447 4.350 -0.009 0.000 0.266 111 T C 2.202 176.949 174.700 0.078 0.000 1.048 111 T CA 1.151 63.269 62.100 0.031 0.000 1.139 111 T CB -0.164 68.727 68.868 0.038 0.000 0.874 111 T HN 0.368 nan 8.240 nan 0.000 0.455 112 I N 1.842 122.475 120.570 0.106 0.000 2.252 112 I HA -0.029 4.136 4.170 -0.009 0.000 0.245 112 I C 3.240 179.530 176.117 0.287 0.000 1.102 112 I CA 1.096 62.539 61.300 0.237 0.000 1.385 112 I CB -0.632 37.466 38.000 0.163 0.000 1.064 112 I HN 0.334 nan 8.210 nan 0.000 0.414 113 A N 0.063 122.883 122.820 -0.000 0.000 1.933 113 A HA -0.258 4.057 4.320 -0.009 0.000 0.218 113 A C 2.333 179.850 177.584 -0.111 0.000 1.175 113 A CA 1.505 53.325 52.037 -0.362 0.000 0.628 113 A CB -0.605 18.119 19.000 -0.460 0.000 0.814 113 A HN 0.433 nan 8.150 nan 0.000 0.444 114 Q N -0.156 119.625 119.800 -0.030 0.000 2.119 114 Q HA -0.193 4.141 4.340 -0.009 0.000 0.201 114 Q C 1.202 177.210 176.000 0.013 0.000 0.972 114 Q CA 1.759 57.557 55.803 -0.009 0.000 0.847 114 Q CB -0.322 28.410 28.738 -0.009 0.000 0.903 114 Q HN 0.619 nan 8.270 nan 0.000 0.433 115 D N -0.673 119.755 120.400 0.047 0.000 2.117 115 D HA -0.141 4.494 4.640 -0.009 0.000 0.198 115 D C 1.190 177.386 176.300 -0.173 0.000 0.982 115 D CA 1.018 54.989 54.000 -0.049 0.000 0.828 115 D CB -0.082 40.692 40.800 -0.043 0.000 0.967 115 D HN 0.334 nan 8.370 nan 0.000 0.464 116 Y N 0.011 120.302 120.300 -0.015 0.000 2.490 116 Y HA 0.241 4.792 4.550 0.001 0.000 0.281 116 Y C 1.595 177.540 175.900 0.074 0.000 1.174 116 Y CA 0.276 58.352 58.100 -0.040 0.000 1.295 116 Y CB 0.108 38.543 38.460 -0.042 0.000 1.062 116 Y HN -0.057 nan 8.280 nan 0.000 0.522 117 G N 0.959 109.829 108.800 0.116 0.000 2.338 117 G HA2 -0.257 3.697 3.960 -0.009 0.000 0.296 117 G HA3 -0.257 3.697 3.960 -0.009 0.000 0.296 117 G C 0.497 175.486 174.900 0.149 0.000 1.040 117 G CA 0.733 45.894 45.100 0.102 0.000 1.004 117 G HN 0.602 nan 8.290 nan 0.000 0.509 118 V N -2.749 117.217 119.914 0.086 0.000 3.276 118 V HA 0.611 4.726 4.120 -0.009 0.000 0.319 118 V C 0.721 176.847 176.094 0.054 0.000 1.427 118 V CA 0.037 62.412 62.300 0.125 0.000 1.102 118 V CB 0.699 32.515 31.823 -0.013 0.000 1.020 118 V HN 0.662 nan 8.190 nan 0.000 0.456 119 L N 2.176 123.392 121.223 -0.011 0.000 2.312 119 L HA 0.427 4.761 4.340 -0.009 0.000 0.287 119 L C 0.578 177.413 176.870 -0.058 0.000 1.091 119 L CA -0.145 54.640 54.840 -0.092 0.000 0.846 119 L CB 0.371 42.374 42.059 -0.093 0.000 1.219 119 L HN 0.333 nan 8.230 nan 0.000 0.439 120 K N 4.677 124.916 120.400 -0.268 0.000 2.054 120 K HA 0.193 4.508 4.320 -0.009 0.000 0.242 120 K C 1.324 177.812 176.600 -0.187 0.000 1.157 120 K CA 0.508 56.584 56.287 -0.351 0.000 1.079 120 K CB 0.301 32.217 32.500 -0.973 0.000 1.331 120 K HN 0.880 nan 8.250 nan 0.000 0.317 121 A N 3.476 126.251 122.820 -0.074 0.000 1.896 121 A HA -0.268 4.047 4.320 -0.009 0.000 0.220 121 A C 1.661 179.209 177.584 -0.060 0.000 1.206 121 A CA 2.263 54.266 52.037 -0.057 0.000 0.647 121 A CB -0.539 18.449 19.000 -0.019 0.000 0.828 121 A HN 0.962 nan 8.150 nan 0.000 0.455 122 D N -0.701 119.672 120.400 -0.046 0.000 2.354 122 D HA -0.167 4.468 4.640 -0.009 0.000 0.216 122 D C 1.205 177.470 176.300 -0.058 0.000 0.970 122 D CA 1.609 55.586 54.000 -0.038 0.000 0.905 122 D CB -0.361 40.429 40.800 -0.017 0.000 0.903 122 D HN 0.710 nan 8.370 nan 0.000 0.508 123 E N -1.349 118.795 120.200 -0.094 0.000 2.641 123 E HA 0.260 4.604 4.350 -0.009 0.000 0.224 123 E C 0.853 177.384 176.600 -0.114 0.000 0.951 123 E CA 0.231 56.570 56.400 -0.102 0.000 1.102 123 E CB 0.920 30.545 29.700 -0.125 0.000 1.091 123 E HN 0.294 nan 8.360 nan 0.000 0.507 124 G N 2.184 110.911 108.800 -0.121 0.000 2.273 124 G HA2 -0.272 3.682 3.960 -0.009 0.000 0.280 124 G HA3 -0.272 3.682 3.960 -0.009 0.000 0.280 124 G C -0.176 174.634 174.900 -0.150 0.000 1.047 124 G CA 0.506 45.535 45.100 -0.119 0.000 0.869 124 G HN 0.145 nan 8.290 nan 0.000 0.502 125 I N 0.288 120.737 120.570 -0.203 0.000 2.785 125 I HA 0.676 4.840 4.170 -0.009 0.000 0.302 125 I C 0.539 176.467 176.117 -0.315 0.000 1.069 125 I CA -0.780 60.378 61.300 -0.236 0.000 1.045 125 I CB 2.209 40.072 38.000 -0.230 0.000 1.236 125 I HN 0.382 nan 8.210 nan 0.000 0.429 126 S N 3.975 119.504 115.700 -0.285 0.000 2.525 126 S HA 0.654 5.118 4.470 -0.009 0.000 0.290 126 S C -0.119 174.368 174.600 -0.189 0.000 1.152 126 S CA -0.526 57.499 58.200 -0.291 0.000 1.072 126 S CB 0.649 63.642 63.200 -0.344 0.000 1.027 126 S HN 0.240 nan 8.310 nan 0.000 0.500 127 F N 1.384 121.294 119.950 -0.067 0.000 2.266 127 F HA 0.368 4.888 4.527 -0.012 0.000 0.287 127 F C 1.755 177.598 175.800 0.072 0.000 1.255 127 F CA -0.602 57.404 58.000 0.010 0.000 1.201 127 F CB 0.411 39.419 39.000 0.013 0.000 1.450 127 F HN 0.509 nan 8.300 nan 0.000 0.510 128 R N 0.251 120.967 120.500 0.360 0.000 3.235 128 R HA 0.330 4.664 4.340 -0.009 0.000 0.232 128 R C -0.221 176.197 176.300 0.198 0.000 1.475 128 R CA -0.317 55.944 56.100 0.269 0.000 1.405 128 R CB -0.307 30.126 30.300 0.222 0.000 1.266 128 R HN 0.665 nan 8.270 nan 0.000 0.650 129 G N 1.490 110.431 108.800 0.234 0.000 2.371 129 G HA2 0.527 4.482 3.960 -0.009 0.000 0.326 129 G HA3 0.527 4.482 3.960 -0.009 0.000 0.326 129 G C -1.255 173.614 174.900 -0.051 0.000 1.127 129 G CA -0.475 44.671 45.100 0.077 0.000 0.885 129 G HN 0.340 nan 8.290 nan 0.000 0.477 130 L N 1.224 122.184 121.223 -0.439 0.000 2.401 130 L HA 0.835 5.169 4.340 -0.009 0.000 0.266 130 L C -1.509 174.918 176.870 -0.737 0.000 0.991 130 L CA -0.958 53.669 54.840 -0.356 0.000 0.818 130 L CB 1.855 43.870 42.059 -0.074 0.000 1.321 130 L HN 0.472 nan 8.230 nan 0.000 0.413 131 F N 4.358 124.411 119.950 0.172 0.000 2.576 131 F HA 0.598 5.124 4.527 -0.001 0.000 0.313 131 F C -0.376 175.521 175.800 0.162 0.000 1.078 131 F CA -0.652 57.470 58.000 0.204 0.000 0.921 131 F CB 1.889 41.077 39.000 0.314 0.000 1.232 131 F HN 0.098 nan 8.300 nan 0.000 0.459 132 I N 4.670 125.409 120.570 0.282 0.000 2.418 132 I HA 0.503 4.668 4.170 -0.009 0.000 0.287 132 I C -0.799 175.339 176.117 0.034 0.000 1.008 132 I CA -0.759 60.649 61.300 0.181 0.000 1.104 132 I CB 1.662 39.788 38.000 0.211 0.000 1.264 132 I HN 0.506 nan 8.210 nan 0.000 0.438 133 I N 2.275 122.818 120.570 -0.046 0.000 2.465 133 I HA 0.551 4.716 4.170 -0.009 0.000 0.291 133 I C -0.552 175.234 176.117 -0.552 0.000 1.014 133 I CA -0.825 60.353 61.300 -0.204 0.000 1.093 133 I CB 1.803 39.756 38.000 -0.078 0.000 1.267 133 I HN 0.484 nan 8.210 nan 0.000 0.431 134 D N 4.081 124.036 120.400 -0.743 0.000 2.372 134 D HA -0.052 4.583 4.640 -0.009 0.000 0.243 134 D C 0.923 176.902 176.300 -0.535 0.000 1.297 134 D CA -0.049 53.251 54.000 -1.167 0.000 0.958 134 D CB 0.547 40.984 40.800 -0.605 0.000 1.114 134 D HN 0.722 nan 8.370 nan 0.000 0.496 135 D N -0.374 119.873 120.400 -0.255 0.000 2.263 135 D HA -0.223 4.412 4.640 -0.009 0.000 0.208 135 D C 1.024 177.298 176.300 -0.043 0.000 0.971 135 D CA 0.892 54.886 54.000 -0.010 0.000 0.867 135 D CB -0.161 40.715 40.800 0.126 0.000 0.929 135 D HN 0.426 nan 8.370 nan 0.000 0.492 136 K N -0.248 120.105 120.400 -0.078 0.000 2.426 136 K HA 0.171 4.485 4.320 -0.009 0.000 0.193 136 K C 1.262 177.812 176.600 -0.084 0.000 1.028 136 K CA 0.512 56.761 56.287 -0.064 0.000 1.047 136 K CB 0.461 32.930 32.500 -0.052 0.000 0.821 136 K HN 0.299 nan 8.250 nan 0.000 0.513 137 G N 2.280 111.009 108.800 -0.118 0.000 2.157 137 G HA2 -0.241 3.714 3.960 -0.009 0.000 0.239 137 G HA3 -0.241 3.714 3.960 -0.009 0.000 0.239 137 G C 0.006 174.846 174.900 -0.101 0.000 0.982 137 G CA 0.201 45.236 45.100 -0.108 0.000 0.650 137 G HN 0.346 nan 8.290 nan 0.000 0.527 138 I N -0.399 120.101 120.570 -0.116 0.000 2.392 138 I HA 0.798 4.963 4.170 -0.009 0.000 0.295 138 I C 0.326 176.382 176.117 -0.101 0.000 0.985 138 I CA -1.815 59.437 61.300 -0.081 0.000 1.221 138 I CB 1.347 39.310 38.000 -0.062 0.000 1.366 138 I HN 0.104 nan 8.210 nan 0.000 0.467 139 L N 7.655 128.854 121.223 -0.039 0.000 2.615 139 L HA 0.211 4.545 4.340 -0.009 0.000 0.271 139 L C 0.811 177.638 176.870 -0.072 0.000 1.183 139 L CA 0.857 55.693 54.840 -0.008 0.000 0.933 139 L CB -0.253 41.842 42.059 0.061 0.000 1.199 139 L HN 0.702 nan 8.230 nan 0.000 0.487 140 R N 2.464 122.857 120.500 -0.179 0.000 2.250 140 R HA 0.293 4.627 4.340 -0.009 0.000 0.194 140 R C 0.012 176.131 176.300 -0.303 0.000 0.927 140 R CA 0.218 56.078 56.100 -0.400 0.000 1.052 140 R CB 0.121 29.878 30.300 -0.905 0.000 1.055 140 R HN 0.661 nan 8.270 nan 0.000 0.537 141 Q N 0.484 120.238 119.800 -0.077 0.000 2.391 141 Q HA 0.360 4.694 4.340 -0.009 0.000 0.279 141 Q C -1.794 174.301 176.000 0.158 0.000 1.028 141 Q CA -0.513 55.358 55.803 0.113 0.000 0.836 141 Q CB 2.555 31.453 28.738 0.265 0.000 1.414 141 Q HN 0.068 nan 8.270 nan 0.000 0.397 142 I N 1.692 122.339 120.570 0.127 0.000 2.571 142 I HA 0.519 4.684 4.170 -0.009 0.000 0.289 142 I C -1.669 174.419 176.117 -0.049 0.000 1.115 142 I CA -0.023 61.292 61.300 0.026 0.000 1.045 142 I CB 2.211 40.342 38.000 0.218 0.000 1.238 142 I HN 0.508 nan 8.210 nan 0.000 0.424 143 T N 8.529 122.978 114.554 -0.176 0.000 2.841 143 T HA 0.655 4.999 4.350 -0.009 0.000 0.285 143 T C -0.340 174.285 174.700 -0.124 0.000 0.991 143 T CA -0.306 61.740 62.100 -0.091 0.000 0.966 143 T CB 1.434 70.286 68.868 -0.027 0.000 0.962 143 T HN 0.432 nan 8.240 nan 0.000 0.438 144 I N 3.697 124.228 120.570 -0.064 0.000 2.499 144 I HA 0.424 4.588 4.170 -0.009 0.000 0.288 144 I C -0.721 175.374 176.117 -0.036 0.000 1.048 144 I CA -0.989 60.283 61.300 -0.047 0.000 1.062 144 I CB 1.963 39.926 38.000 -0.062 0.000 1.238 144 I HN 0.424 nan 8.210 nan 0.000 0.426 145 N N 3.721 122.427 118.700 0.009 0.000 2.384 145 N HA 0.298 5.033 4.740 -0.009 0.000 0.301 145 N C -0.597 174.937 175.510 0.039 0.000 1.133 145 N CA -0.634 52.428 53.050 0.019 0.000 0.853 145 N CB 1.546 40.066 38.487 0.055 0.000 1.241 145 N HN 0.536 nan 8.380 nan 0.000 0.502 146 D N -0.014 120.404 120.400 0.031 0.000 2.312 146 D HA 0.078 4.712 4.640 -0.009 0.000 0.244 146 D C 1.345 177.764 176.300 0.199 0.000 1.328 146 D CA -0.006 54.052 54.000 0.097 0.000 0.965 146 D CB 0.685 41.527 40.800 0.069 0.000 1.140 146 D HN 0.366 nan 8.370 nan 0.000 0.523 147 L N 0.186 121.556 121.223 0.245 0.000 2.109 147 L HA 0.036 4.371 4.340 -0.009 0.000 0.207 147 L C -0.612 176.359 176.870 0.167 0.000 1.086 147 L CA 0.488 55.455 54.840 0.211 0.000 0.760 147 L CB -1.178 40.992 42.059 0.184 0.000 0.910 147 L HN 0.480 nan 8.230 nan 0.000 0.437 148 P HA 0.021 nan 4.420 nan 0.000 0.249 148 P C -0.143 177.218 177.300 0.101 0.000 1.241 148 P CA 0.839 64.011 63.100 0.120 0.000 0.781 148 P CB 0.392 32.149 31.700 0.096 0.000 1.088 149 V N 0.040 120.014 119.914 0.099 0.000 2.524 149 V HA 0.500 4.615 4.120 -0.009 0.000 0.297 149 V C 0.876 177.018 176.094 0.079 0.000 1.035 149 V CA -0.788 61.558 62.300 0.076 0.000 0.867 149 V CB 1.519 33.376 31.823 0.056 0.000 1.004 149 V HN 0.080 nan 8.190 nan 0.000 0.426 150 G N 4.417 113.259 108.800 0.070 0.000 2.653 150 G HA2 0.495 4.449 3.960 -0.009 0.000 0.265 150 G HA3 0.495 4.449 3.960 -0.009 0.000 0.265 150 G C -0.164 174.759 174.900 0.038 0.000 1.237 150 G CA -0.534 44.602 45.100 0.061 0.000 0.946 150 G HN 0.788 nan 8.290 nan 0.000 0.522 151 R N -1.214 119.300 120.500 0.023 0.000 2.740 151 R HA 0.597 4.931 4.340 -0.009 0.000 0.282 151 R C -0.701 175.579 176.300 -0.033 0.000 0.969 151 R CA -0.658 55.449 56.100 0.012 0.000 0.918 151 R CB 1.446 31.768 30.300 0.036 0.000 1.175 151 R HN 0.398 nan 8.270 nan 0.000 0.464 152 S N 1.004 116.687 115.700 -0.028 0.000 2.505 152 S HA 0.077 4.541 4.470 -0.009 0.000 0.276 152 S C 1.210 175.758 174.600 -0.086 0.000 1.274 152 S CA -0.686 57.476 58.200 -0.063 0.000 1.053 152 S CB 0.856 64.035 63.200 -0.034 0.000 0.919 152 S HN 0.480 nan 8.310 nan 0.000 0.490 153 V N 4.954 124.741 119.914 -0.212 0.000 2.358 153 V HA -0.099 4.016 4.120 -0.009 0.000 0.246 153 V C 2.202 178.264 176.094 -0.052 0.000 1.047 153 V CA 1.835 63.976 62.300 -0.265 0.000 1.035 153 V CB -0.536 31.001 31.823 -0.477 0.000 0.658 153 V HN 0.830 nan 8.190 nan 0.000 0.452 154 D N -0.396 119.955 120.400 -0.082 0.000 2.182 154 D HA -0.195 4.440 4.640 -0.009 0.000 0.201 154 D C 2.187 178.481 176.300 -0.011 0.000 0.986 154 D CA 1.462 55.425 54.000 -0.061 0.000 0.847 154 D CB 0.130 40.889 40.800 -0.069 0.000 0.942 154 D HN 0.488 nan 8.370 nan 0.000 0.467 155 E N 1.039 121.249 120.200 0.016 0.000 2.112 155 E HA -0.085 4.259 4.350 -0.009 0.000 0.190 155 E C 1.870 178.538 176.600 0.113 0.000 0.979 155 E CA 0.270 56.700 56.400 0.051 0.000 0.814 155 E CB -0.293 29.433 29.700 0.043 0.000 0.762 155 E HN 0.254 nan 8.360 nan 0.000 0.460 156 I N 0.062 120.732 120.570 0.168 0.000 3.564 156 I HA 0.019 4.184 4.170 -0.009 0.000 0.294 156 I C 1.105 177.432 176.117 0.350 0.000 1.289 156 I CA 0.653 62.115 61.300 0.270 0.000 1.325 156 I CB -0.469 37.719 38.000 0.312 0.000 1.039 156 I HN 0.192 nan 8.210 nan 0.000 0.474 157 L N 0.723 122.073 121.223 0.213 0.000 2.200 157 L HA 0.010 4.345 4.340 -0.009 0.000 0.200 157 L C 2.796 179.714 176.870 0.081 0.000 1.072 157 L CA 0.631 55.507 54.840 0.060 0.000 0.787 157 L CB -0.344 41.602 42.059 -0.188 0.000 0.957 157 L HN 0.205 nan 8.230 nan 0.000 0.459 158 R N 0.499 121.049 120.500 0.083 0.000 2.113 158 R HA -0.231 4.103 4.340 -0.009 0.000 0.244 158 R C 2.230 178.644 176.300 0.188 0.000 1.142 158 R CA 1.840 58.023 56.100 0.137 0.000 0.953 158 R CB -0.475 29.887 30.300 0.104 0.000 0.860 158 R HN 0.261 nan 8.270 nan 0.000 0.438 159 L N 0.233 121.544 121.223 0.147 0.000 1.970 159 L HA -0.223 4.111 4.340 -0.009 0.000 0.212 159 L C 2.580 179.559 176.870 0.181 0.000 1.071 159 L CA 1.554 56.450 54.840 0.093 0.000 0.751 159 L CB -0.620 41.580 42.059 0.235 0.000 0.889 159 L HN 0.092 nan 8.230 nan 0.000 0.432 160 V N -0.450 119.651 119.914 0.312 0.000 2.370 160 V HA -0.363 3.751 4.120 -0.009 0.000 0.252 160 V C 2.470 178.603 176.094 0.066 0.000 1.068 160 V CA 1.998 64.471 62.300 0.287 0.000 1.061 160 V CB -0.724 31.277 31.823 0.297 0.000 0.656 160 V HN 0.534 nan 8.190 nan 0.000 0.455 161 Q N -0.335 119.517 119.800 0.087 0.000 2.083 161 Q HA -0.055 4.279 4.340 -0.009 0.000 0.198 161 Q C 2.458 178.424 176.000 -0.057 0.000 0.969 161 Q CA 1.483 57.344 55.803 0.096 0.000 0.838 161 Q CB -0.418 28.482 28.738 0.269 0.000 0.900 161 Q HN 0.662 nan 8.270 nan 0.000 0.436 162 A N 0.395 123.067 122.820 -0.247 0.000 1.933 162 A HA -0.170 4.145 4.320 -0.009 0.000 0.218 162 A C 1.679 178.915 177.584 -0.581 0.000 1.175 162 A CA 1.223 52.702 52.037 -0.930 0.000 0.628 162 A CB -0.566 17.965 19.000 -0.782 0.000 0.814 162 A HN 0.281 nan 8.150 nan 0.000 0.444 163 F N 0.031 119.901 119.950 -0.133 0.000 2.234 163 F HA -0.067 4.456 4.527 -0.006 0.000 0.296 163 F C 2.708 178.497 175.800 -0.018 0.000 1.089 163 F CA 1.344 59.343 58.000 -0.001 0.000 1.343 163 F CB -0.528 38.599 39.000 0.212 0.000 1.040 163 F HN 0.284 nan 8.300 nan 0.000 0.498 164 Q N -0.839 118.960 119.800 -0.001 0.000 2.167 164 Q HA -0.201 4.133 4.340 -0.009 0.000 0.202 164 Q C 2.157 178.104 176.000 -0.088 0.000 0.970 164 Q CA 1.547 57.276 55.803 -0.123 0.000 0.855 164 Q CB -0.566 28.004 28.738 -0.281 0.000 0.911 164 Q HN 0.437 nan 8.270 nan 0.000 0.438 165 F N 2.125 121.917 119.950 -0.264 0.000 2.014 165 F HA -0.280 4.241 4.527 -0.010 0.000 0.295 165 F C 2.769 178.399 175.800 -0.283 0.000 1.145 165 F CA 2.188 59.980 58.000 -0.347 0.000 1.178 165 F CB -0.662 38.105 39.000 -0.388 0.000 0.972 165 F HN 0.118 nan 8.300 nan 0.000 0.476 166 T N -1.960 112.688 114.554 0.156 0.000 2.760 166 T HA -0.278 4.067 4.350 -0.009 0.000 0.269 166 T C 1.520 176.233 174.700 0.021 0.000 1.047 166 T CA 1.980 64.145 62.100 0.109 0.000 1.139 166 T CB -0.950 67.964 68.868 0.077 0.000 0.855 166 T HN 0.323 nan 8.240 nan 0.000 0.471 167 D N 1.635 122.046 120.400 0.019 0.000 2.104 167 D HA -0.013 4.622 4.640 -0.009 0.000 0.194 167 D C 1.929 178.196 176.300 -0.056 0.000 0.994 167 D CA 1.159 55.172 54.000 0.023 0.000 0.830 167 D CB -0.055 40.795 40.800 0.083 0.000 0.959 167 D HN 0.542 nan 8.370 nan 0.000 0.452 168 K N -0.977 119.307 120.400 -0.193 0.000 2.440 168 K HA 0.192 4.507 4.320 -0.009 0.000 0.206 168 K C 0.397 176.903 176.600 -0.157 0.000 1.025 168 K CA 0.049 56.216 56.287 -0.199 0.000 1.135 168 K CB 0.514 32.868 32.500 -0.242 0.000 0.856 168 K HN 0.352 nan 8.250 nan 0.000 0.502 169 H N -1.085 117.821 119.070 -0.272 0.000 3.457 169 H HA 0.100 4.651 4.556 -0.009 0.000 0.255 169 H C 0.876 176.118 175.328 -0.143 0.000 1.082 169 H CA 0.094 55.950 56.048 -0.321 0.000 1.189 169 H CB 1.450 30.742 29.762 -0.783 0.000 1.511 169 H HN 0.364 nan 8.280 nan 0.000 0.527 170 G N 1.554 110.378 108.800 0.040 0.000 2.153 170 G HA2 -0.266 3.689 3.960 -0.009 0.000 0.252 170 G HA3 -0.266 3.689 3.960 -0.009 0.000 0.252 170 G C -0.105 174.831 174.900 0.060 0.000 0.994 170 G CA 0.572 45.696 45.100 0.040 0.000 0.698 170 G HN 0.465 nan 8.290 nan 0.000 0.521 171 E N -1.361 118.909 120.200 0.117 0.000 2.378 171 E HA 0.665 5.010 4.350 -0.009 0.000 0.265 171 E C -0.191 176.473 176.600 0.106 0.000 0.932 171 E CA -0.665 55.812 56.400 0.129 0.000 0.795 171 E CB 2.731 32.572 29.700 0.235 0.000 1.296 171 E HN 0.715 nan 8.360 nan 0.000 0.438 172 V N -1.775 118.136 119.914 -0.005 0.000 2.555 172 V HA 0.413 4.527 4.120 -0.009 0.000 0.302 172 V C -0.380 175.591 176.094 -0.204 0.000 1.038 172 V CA -0.984 61.262 62.300 -0.090 0.000 0.887 172 V CB 1.023 32.797 31.823 -0.080 0.000 0.991 172 V HN 0.788 nan 8.190 nan 0.000 0.434 173 C N 6.729 125.821 119.300 -0.346 0.000 2.492 173 C HA 0.410 4.865 4.460 -0.009 0.000 0.362 173 C C -1.319 173.571 174.990 -0.167 0.000 1.207 173 C CA -0.520 58.227 59.018 -0.452 0.000 1.626 173 C CB -1.354 25.811 27.740 -0.958 0.000 2.239 173 C HN 0.823 nan 8.230 nan 0.000 0.547 174 P HA 0.136 nan 4.420 nan 0.000 0.272 174 P C -0.001 177.334 177.300 0.059 0.000 1.243 174 P CA 0.085 63.176 63.100 -0.015 0.000 0.803 174 P CB 0.454 32.167 31.700 0.021 0.000 0.974 175 A N 0.800 123.661 122.820 0.067 0.000 2.548 175 A HA 0.397 4.711 4.320 -0.009 0.000 0.247 175 A C 1.457 179.089 177.584 0.080 0.000 1.067 175 A CA 0.717 52.794 52.037 0.067 0.000 0.757 175 A CB -1.587 17.453 19.000 0.067 0.000 0.996 175 A HN 0.887 nan 8.150 nan 0.000 0.504 176 G N 1.218 110.062 108.800 0.074 0.000 2.179 176 G HA2 -0.298 3.657 3.960 -0.009 0.000 0.260 176 G HA3 -0.298 3.657 3.960 -0.009 0.000 0.260 176 G C 0.304 175.248 174.900 0.072 0.000 0.977 176 G CA 0.338 45.473 45.100 0.058 0.000 0.641 176 G HN 1.661 nan 8.290 nan 0.000 0.533 177 W N 1.839 123.085 121.300 -0.091 0.000 2.456 177 W HA 0.421 5.076 4.660 -0.008 0.000 0.343 177 W C 0.537 176.978 176.519 -0.130 0.000 1.211 177 W CA 1.142 58.408 57.345 -0.131 0.000 1.353 177 W CB 0.419 29.760 29.460 -0.199 0.000 1.189 177 W HN 0.239 nan 8.180 nan 0.000 0.587 178 K N 4.787 124.442 120.400 -1.241 0.000 2.568 178 K HA 0.245 4.559 4.320 -0.009 0.000 0.273 178 K C -2.641 172.754 176.600 -2.008 0.000 0.951 178 K CA -2.094 53.437 56.287 -1.260 0.000 0.854 178 K CB 1.635 33.794 32.500 -0.569 0.000 1.424 178 K HN 0.061 nan 8.250 nan 0.000 0.427 179 P HA -0.062 nan 4.420 nan 0.000 0.260 179 P C 0.557 177.537 177.300 -0.532 0.000 1.185 179 P CA 1.372 63.995 63.100 -0.795 0.000 0.763 179 P CB 0.286 31.817 31.700 -0.282 0.000 0.776 180 G N 1.784 110.361 108.800 -0.371 0.000 2.238 180 G HA2 -0.210 3.745 3.960 -0.009 0.000 0.217 180 G HA3 -0.210 3.745 3.960 -0.009 0.000 0.217 180 G C 0.520 175.277 174.900 -0.238 0.000 0.996 180 G CA -0.150 44.822 45.100 -0.214 0.000 0.632 180 G HN 0.551 nan 8.290 nan 0.000 0.503 181 S N 0.954 116.383 115.700 -0.451 0.000 2.614 181 S HA 0.483 4.948 4.470 -0.009 0.000 0.265 181 S C -0.086 174.457 174.600 -0.095 0.000 1.303 181 S CA -0.380 57.633 58.200 -0.313 0.000 1.000 181 S CB 0.861 63.791 63.200 -0.450 0.000 0.935 181 S HN 0.328 nan 8.310 nan 0.000 0.551 182 D N 2.092 122.504 120.400 0.020 0.000 2.417 182 D HA 0.260 4.895 4.640 -0.009 0.000 0.250 182 D C 0.712 177.137 176.300 0.208 0.000 1.166 182 D CA 0.370 54.455 54.000 0.143 0.000 0.881 182 D CB 0.534 41.448 40.800 0.190 0.000 1.164 182 D HN 0.545 nan 8.370 nan 0.000 0.467 183 T N -0.446 114.201 114.554 0.154 0.000 2.876 183 T HA 0.676 5.021 4.350 -0.009 0.000 0.277 183 T C -0.090 174.548 174.700 -0.102 0.000 0.997 183 T CA -0.907 61.211 62.100 0.031 0.000 0.966 183 T CB 1.388 70.294 68.868 0.063 0.000 1.312 183 T HN 0.264 nan 8.240 nan 0.000 0.598 184 I N 0.304 120.737 120.570 -0.227 0.000 2.722 184 I HA 0.443 4.607 4.170 -0.009 0.000 0.292 184 I C -1.741 174.269 176.117 -0.178 0.000 1.267 184 I CA -0.897 60.191 61.300 -0.354 0.000 1.036 184 I CB 2.294 39.723 38.000 -0.952 0.000 1.281 184 I HN 0.730 nan 8.210 nan 0.000 0.423 185 K N 8.402 128.739 120.400 -0.105 0.000 2.285 185 K HA 0.356 4.670 4.320 -0.009 0.000 0.286 185 K C -2.226 174.351 176.600 -0.038 0.000 1.072 185 K CA -1.405 54.858 56.287 -0.041 0.000 0.913 185 K CB 0.456 32.952 32.500 -0.006 0.000 1.067 185 K HN 0.306 nan 8.250 nan 0.000 0.479 186 P HA -0.062 nan 4.420 nan 0.000 0.258 186 P C -1.055 176.263 177.300 0.030 0.000 1.563 186 P CA 0.426 63.531 63.100 0.009 0.000 1.241 186 P CB 0.225 31.933 31.700 0.013 0.000 1.811 187 D N 2.104 122.532 120.400 0.046 0.000 2.937 187 D HA 0.008 4.643 4.640 -0.009 0.000 0.215 187 D C 1.363 177.714 176.300 0.085 0.000 1.274 187 D CA -0.503 53.530 54.000 0.055 0.000 0.869 187 D CB 2.418 43.242 40.800 0.041 0.000 1.675 187 D HN -0.056 nan 8.370 nan 0.000 0.538 188 V N 2.467 122.430 119.914 0.082 0.000 2.363 188 V HA -0.252 3.862 4.120 -0.009 0.000 0.254 188 V C 1.562 177.722 176.094 0.110 0.000 1.074 188 V CA 1.592 63.951 62.300 0.098 0.000 1.069 188 V CB -0.592 31.270 31.823 0.065 0.000 0.659 188 V HN 0.458 nan 8.190 nan 0.000 0.455 189 N N 0.640 119.390 118.700 0.083 0.000 2.335 189 N HA 0.008 4.742 4.740 -0.009 0.000 0.197 189 N C 1.625 177.184 175.510 0.081 0.000 1.045 189 N CA 1.024 54.121 53.050 0.079 0.000 0.928 189 N CB -0.479 38.041 38.487 0.055 0.000 1.118 189 N HN 0.324 nan 8.380 nan 0.000 0.471 190 K N 1.546 121.981 120.400 0.058 0.000 2.678 190 K HA -0.010 4.305 4.320 -0.009 0.000 0.194 190 K C 1.481 178.104 176.600 0.037 0.000 1.031 190 K CA 0.372 56.686 56.287 0.044 0.000 0.961 190 K CB -0.367 32.152 32.500 0.031 0.000 0.793 190 K HN 0.308 nan 8.250 nan 0.000 0.492 191 S N -1.465 114.272 115.700 0.062 0.000 2.506 191 S HA 0.087 4.551 4.470 -0.009 0.000 0.219 191 S C 1.368 175.978 174.600 0.017 0.000 1.031 191 S CA -0.364 57.837 58.200 0.002 0.000 0.911 191 S CB 0.147 63.391 63.200 0.073 0.000 0.812 191 S HN 0.007 nan 8.310 nan 0.000 0.497 192 K N 2.011 122.512 120.400 0.169 0.000 2.281 192 K HA -0.017 4.298 4.320 -0.009 0.000 0.203 192 K C 1.358 178.032 176.600 0.123 0.000 1.046 192 K CA 1.051 57.477 56.287 0.231 0.000 0.938 192 K CB -0.436 32.176 32.500 0.186 0.000 0.737 192 K HN 0.684 nan 8.250 nan 0.000 0.458 193 E N -0.668 119.576 120.200 0.073 0.000 2.510 193 E HA -0.177 4.168 4.350 -0.009 0.000 0.202 193 E C 1.163 177.795 176.600 0.054 0.000 1.072 193 E CA 0.655 57.087 56.400 0.053 0.000 0.883 193 E CB -0.089 29.638 29.700 0.046 0.000 0.818 193 E HN 0.400 nan 8.360 nan 0.000 0.548 194 Y N -1.197 119.018 120.300 -0.142 0.000 2.673 194 Y HA 0.076 4.621 4.550 -0.008 0.000 0.278 194 Y C 1.430 177.230 175.900 -0.168 0.000 1.127 194 Y CA 0.075 58.044 58.100 -0.219 0.000 1.261 194 Y CB 0.037 38.258 38.460 -0.398 0.000 1.412 194 Y HN -0.146 nan 8.280 nan 0.000 0.496 195 F N 1.262 121.293 119.950 0.135 0.000 2.171 195 F HA -0.158 4.363 4.527 -0.010 0.000 0.300 195 F C 2.776 178.545 175.800 -0.051 0.000 1.090 195 F CA 1.461 59.481 58.000 0.034 0.000 1.293 195 F CB -1.162 37.906 39.000 0.114 0.000 1.013 195 F HN 0.200 nan 8.300 nan 0.000 0.486 196 S N 1.353 117.138 115.700 0.141 0.000 2.354 196 S HA -0.249 4.216 4.470 -0.009 0.000 0.219 196 S C 1.298 175.895 174.600 -0.005 0.000 1.035 196 S CA 1.047 59.286 58.200 0.065 0.000 1.037 196 S CB -1.242 61.992 63.200 0.057 0.000 0.956 196 S HN 0.537 nan 8.310 nan 0.000 0.428 197 K N 1.539 121.907 120.400 -0.054 0.000 2.978 197 K HA 0.175 4.490 4.320 -0.009 0.000 0.261 197 K C 0.644 177.164 176.600 -0.132 0.000 1.181 197 K CA -0.062 56.175 56.287 -0.082 0.000 1.164 197 K CB 0.031 32.480 32.500 -0.087 0.000 1.331 197 K HN 0.273 nan 8.250 nan 0.000 0.266 198 Q N 1.307 121.051 119.800 -0.093 0.000 2.499 198 Q HA 0.098 4.432 4.340 -0.009 0.000 0.213 198 Q C 0.085 176.051 176.000 -0.057 0.000 0.929 198 Q CA 1.274 57.018 55.803 -0.098 0.000 0.904 198 Q CB 0.509 29.213 28.738 -0.055 0.000 1.052 198 Q HN 0.650 nan 8.270 nan 0.000 0.589 199 K N 0.000 120.380 120.400 -0.033 0.000 2.780 199 K HA 0.000 4.314 4.320 -0.009 0.000 0.191 199 K CA 0.000 56.273 56.287 -0.023 0.000 0.838 199 K CB 0.000 32.491 32.500 -0.016 0.000 1.064 199 K HN 0.000 nan 8.250 nan 0.000 0.543