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 1tlb_1_U DATA FIRST_RESID 3 DATA SEQUENCE APQDPRNLPI RQQMEALIRR KQAEITQGLE SIDTVKFHAD TWTRGNDGGG DATA SEQUENCE GTSMVIQDGT TFEKGGVNVS VVYGQLSPAA VSAMKADHKN LRLPEDPKTG DATA SEQUENCE LPVTDGVKFF ACGLSMVIHP VNPHAPTTHL NYRYFETWNQ DGTPQTWWFG DATA SEQUENCE GGADLTPSYL YEEDGQLFHQ LHKDALDKHD TALYPRFKKW CDEYFYITHR DATA SEQUENCE KETRGIGGIF FDDYDERDPQ EILKMVEDCF DAFLPSYLTI VKRRKDMPYT DATA SEQUENCE KEEQQWQAIR RGRYVEFNLI YDRGTQFGLR TPGSRVESIL MSLPEHASWL DATA SEQUENCE YNHHPAPGSR EAKLLEVTTK PREWVK 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 A HA 0.000 nan 4.320 nan 0.000 0.244 3 A C 0.000 177.225 177.584 -0.598 0.000 1.274 3 A CA 0.000 51.465 52.037 -0.954 0.000 0.836 3 A CB 0.000 18.687 19.000 -0.522 0.000 0.831 4 P HA 0.055 nan 4.420 nan 0.000 0.260 4 P C 0.129 177.191 177.300 -0.396 0.000 1.185 4 P CA 0.361 63.152 63.100 -0.515 0.000 0.763 4 P CB 0.697 32.002 31.700 -0.659 0.000 0.776 5 Q N 0.587 120.199 119.800 -0.313 0.000 2.425 5 Q HA -0.024 4.314 4.340 -0.004 0.000 0.204 5 Q C 0.323 176.207 176.000 -0.195 0.000 0.933 5 Q CA 0.217 55.884 55.803 -0.227 0.000 0.939 5 Q CB 0.062 28.696 28.738 -0.173 0.000 1.044 5 Q HN 0.587 nan 8.270 nan 0.000 0.513 6 D N 2.811 123.066 120.400 -0.242 0.000 2.854 6 D HA -0.110 4.527 4.640 -0.004 0.000 0.243 6 D C -1.495 174.780 176.300 -0.042 0.000 1.243 6 D CA -0.455 53.456 54.000 -0.149 0.000 0.883 6 D CB 0.919 41.584 40.800 -0.226 0.000 1.145 6 D HN 0.124 nan 8.370 nan 0.000 0.555 7 P HA -0.102 nan 4.420 nan 0.000 0.230 7 P C 1.404 178.702 177.300 -0.004 0.000 1.158 7 P CA 0.300 63.380 63.100 -0.033 0.000 0.769 7 P CB 0.279 31.961 31.700 -0.030 0.000 0.807 8 R N 0.814 121.346 120.500 0.053 0.000 2.070 8 R HA -0.059 4.279 4.340 -0.004 0.000 0.233 8 R C 1.174 177.484 176.300 0.017 0.000 1.137 8 R CA 1.441 57.578 56.100 0.063 0.000 0.945 8 R CB -0.150 30.227 30.300 0.128 0.000 0.845 8 R HN 0.187 nan 8.270 nan 0.000 0.430 9 N N 0.379 119.088 118.700 0.017 0.000 2.171 9 N HA -0.041 4.697 4.740 -0.004 0.000 0.212 9 N C 1.365 176.778 175.510 -0.162 0.000 1.184 9 N CA -0.069 52.922 53.050 -0.098 0.000 0.888 9 N CB 0.505 38.920 38.487 -0.120 0.000 1.038 9 N HN 0.069 nan 8.380 nan 0.000 0.517 10 L N 2.810 123.962 121.223 -0.118 0.000 2.058 10 L HA -0.185 4.153 4.340 -0.004 0.000 0.226 10 L C -0.945 175.801 176.870 -0.207 0.000 1.089 10 L CA 2.546 57.277 54.840 -0.183 0.000 0.799 10 L CB -1.221 40.752 42.059 -0.144 0.000 0.900 10 L HN 0.082 nan 8.230 nan 0.000 0.442 11 P HA -0.100 nan 4.420 nan 0.000 0.217 11 P C 2.078 179.262 177.300 -0.193 0.000 1.154 11 P CA 1.066 64.072 63.100 -0.155 0.000 0.841 11 P CB -0.130 31.501 31.700 -0.115 0.000 0.788 12 I N -0.048 120.372 120.570 -0.250 0.000 2.248 12 I HA -0.231 3.937 4.170 -0.004 0.000 0.248 12 I C 2.305 178.154 176.117 -0.447 0.000 1.107 12 I CA 1.636 62.741 61.300 -0.325 0.000 1.373 12 I CB -1.082 36.666 38.000 -0.419 0.000 1.055 12 I HN 0.040 nan 8.210 nan 0.000 0.418 13 R N 0.287 120.481 120.500 -0.510 0.000 2.066 13 R HA -0.150 4.188 4.340 -0.004 0.000 0.232 13 R C 2.139 178.305 176.300 -0.222 0.000 1.131 13 R CA 1.121 56.925 56.100 -0.493 0.000 0.955 13 R CB -0.364 29.562 30.300 -0.624 0.000 0.851 13 R HN 0.521 nan 8.270 nan 0.000 0.432 14 Q N 0.373 120.060 119.800 -0.189 0.000 2.230 14 Q HA -0.135 4.203 4.340 -0.004 0.000 0.202 14 Q C 2.029 177.980 176.000 -0.082 0.000 0.963 14 Q CA 1.096 56.835 55.803 -0.107 0.000 0.866 14 Q CB 0.120 28.792 28.738 -0.110 0.000 0.931 14 Q HN 0.441 nan 8.270 nan 0.000 0.452 15 Q N -0.248 119.492 119.800 -0.100 0.000 2.096 15 Q HA -0.098 4.240 4.340 -0.004 0.000 0.197 15 Q C 1.960 177.937 176.000 -0.038 0.000 0.964 15 Q CA 0.908 56.670 55.803 -0.069 0.000 0.838 15 Q CB 0.008 28.702 28.738 -0.074 0.000 0.906 15 Q HN 0.247 nan 8.270 nan 0.000 0.444 16 M N 1.189 120.765 119.600 -0.041 0.000 2.086 16 M HA -0.188 4.290 4.480 -0.004 0.000 0.261 16 M C 1.755 178.082 176.300 0.044 0.000 1.067 16 M CA 1.706 57.028 55.300 0.037 0.000 1.116 16 M CB -0.229 32.373 32.600 0.004 0.000 1.348 16 M HN 0.132 nan 8.290 nan 0.000 0.407 17 E N -0.652 119.564 120.200 0.026 0.000 2.049 17 E HA -0.232 4.116 4.350 -0.004 0.000 0.198 17 E C 1.869 178.464 176.600 -0.008 0.000 1.007 17 E CA 1.542 57.961 56.400 0.031 0.000 0.809 17 E CB -0.235 29.491 29.700 0.043 0.000 0.749 17 E HN 0.603 nan 8.360 nan 0.000 0.450 18 A N 0.955 123.759 122.820 -0.026 0.000 1.908 18 A HA -0.198 4.120 4.320 -0.004 0.000 0.218 18 A C 2.131 179.676 177.584 -0.065 0.000 1.181 18 A CA 1.571 53.580 52.037 -0.046 0.000 0.627 18 A CB -0.623 18.348 19.000 -0.049 0.000 0.818 18 A HN 0.391 nan 8.150 nan 0.000 0.445 19 L N 0.447 121.636 121.223 -0.056 0.000 2.109 19 L HA -0.018 4.320 4.340 -0.004 0.000 0.207 19 L C 2.198 178.952 176.870 -0.193 0.000 1.086 19 L CA 2.063 56.842 54.840 -0.102 0.000 0.760 19 L CB -0.521 41.510 42.059 -0.046 0.000 0.910 19 L HN 0.572 nan 8.230 nan 0.000 0.437 20 I N -3.218 117.288 120.570 -0.106 0.000 2.500 20 I HA -0.088 4.080 4.170 -0.004 0.000 0.252 20 I C 2.363 178.393 176.117 -0.146 0.000 1.142 20 I CA 0.772 61.998 61.300 -0.124 0.000 1.451 20 I CB -0.552 37.495 38.000 0.079 0.000 1.093 20 I HN 0.115 nan 8.210 nan 0.000 0.430 21 R N 1.206 121.645 120.500 -0.102 0.000 2.092 21 R HA -0.131 4.207 4.340 -0.004 0.000 0.231 21 R C 2.509 178.731 176.300 -0.130 0.000 1.119 21 R CA 1.646 57.687 56.100 -0.098 0.000 0.970 21 R CB -0.481 29.775 30.300 -0.072 0.000 0.864 21 R HN 0.472 nan 8.270 nan 0.000 0.440 22 R N 1.277 121.686 120.500 -0.152 0.000 2.073 22 R HA -0.115 4.223 4.340 -0.004 0.000 0.234 22 R C 1.824 177.997 176.300 -0.211 0.000 1.134 22 R CA 1.429 57.433 56.100 -0.160 0.000 0.952 22 R CB 0.079 30.285 30.300 -0.157 0.000 0.850 22 R HN -0.074 nan 8.270 nan 0.000 0.433 23 K N 0.687 120.882 120.400 -0.343 0.000 2.155 23 K HA -0.167 4.151 4.320 -0.004 0.000 0.203 23 K C 1.983 178.423 176.600 -0.266 0.000 1.052 23 K CA 1.310 57.340 56.287 -0.429 0.000 0.948 23 K CB -0.311 31.567 32.500 -1.037 0.000 0.728 23 K HN 0.446 nan 8.250 nan 0.000 0.448 24 Q N 0.737 120.404 119.800 -0.221 0.000 2.002 24 Q HA -0.181 4.157 4.340 -0.004 0.000 0.204 24 Q C 2.011 177.900 176.000 -0.185 0.000 0.988 24 Q CA 2.026 57.724 55.803 -0.175 0.000 0.843 24 Q CB -0.153 28.501 28.738 -0.141 0.000 0.908 24 Q HN 0.260 nan 8.270 nan 0.000 0.420 25 A N 0.664 123.392 122.820 -0.152 0.000 1.892 25 A HA -0.277 4.041 4.320 -0.004 0.000 0.218 25 A C 1.853 179.378 177.584 -0.098 0.000 1.188 25 A CA 1.963 53.928 52.037 -0.121 0.000 0.631 25 A CB -0.734 18.212 19.000 -0.090 0.000 0.822 25 A HN 0.599 nan 8.150 nan 0.000 0.447 26 E N -0.707 119.436 120.200 -0.094 0.000 2.072 26 E HA -0.122 4.225 4.350 -0.004 0.000 0.191 26 E C 1.894 178.489 176.600 -0.009 0.000 0.985 26 E CA 1.202 57.572 56.400 -0.050 0.000 0.801 26 E CB -0.220 29.442 29.700 -0.063 0.000 0.750 26 E HN 0.703 nan 8.360 nan 0.000 0.452 27 I N 0.932 121.484 120.570 -0.031 0.000 2.353 27 I HA -0.230 3.937 4.170 -0.004 0.000 0.248 27 I C 2.587 178.703 176.117 -0.002 0.000 1.119 27 I CA 1.369 62.690 61.300 0.035 0.000 1.417 27 I CB -0.336 37.669 38.000 0.009 0.000 1.078 27 I HN 0.238 nan 8.210 nan 0.000 0.421 28 T N -1.621 112.826 114.554 -0.178 0.000 2.777 28 T HA -0.246 4.102 4.350 -0.004 0.000 0.266 28 T C 1.837 176.570 174.700 0.055 0.000 1.040 28 T CA 0.977 62.880 62.100 -0.329 0.000 1.141 28 T CB -0.498 67.892 68.868 -0.797 0.000 0.868 28 T HN 0.330 nan 8.240 nan 0.000 0.444 29 Q N 1.251 121.073 119.800 0.035 0.000 2.096 29 Q HA -0.139 4.199 4.340 -0.004 0.000 0.208 29 Q C 2.588 178.672 176.000 0.140 0.000 0.993 29 Q CA 2.178 58.036 55.803 0.092 0.000 0.862 29 Q CB -0.827 27.938 28.738 0.045 0.000 0.915 29 Q HN 0.703 nan 8.270 nan 0.000 0.416 30 G N 0.443 109.327 108.800 0.141 0.000 2.394 30 G HA2 -0.195 3.763 3.960 -0.004 0.000 0.215 30 G HA3 -0.195 3.763 3.960 -0.004 0.000 0.215 30 G C 1.461 176.504 174.900 0.238 0.000 1.165 30 G CA 0.511 45.711 45.100 0.166 0.000 0.784 30 G HN 0.282 nan 8.290 nan 0.000 0.535 31 L N 0.230 121.631 121.223 0.297 0.000 2.042 31 L HA -0.105 4.233 4.340 -0.004 0.000 0.210 31 L C 2.816 179.966 176.870 0.466 0.000 1.076 31 L CA 1.372 56.453 54.840 0.403 0.000 0.749 31 L CB -0.398 41.854 42.059 0.322 0.000 0.893 31 L HN 0.278 nan 8.230 nan 0.000 0.432 32 E N -0.437 119.993 120.200 0.384 0.000 2.268 32 E HA -0.167 4.181 4.350 -0.004 0.000 0.195 32 E C 2.128 178.853 176.600 0.208 0.000 0.995 32 E CA 1.239 57.822 56.400 0.304 0.000 0.836 32 E CB -0.004 29.867 29.700 0.286 0.000 0.763 32 E HN 0.505 nan 8.360 nan 0.000 0.491 33 S N 0.613 116.426 115.700 0.189 0.000 2.603 33 S HA 0.002 4.470 4.470 -0.004 0.000 0.220 33 S C 1.595 176.257 174.600 0.105 0.000 0.967 33 S CA -0.016 58.260 58.200 0.126 0.000 0.920 33 S CB -0.358 62.908 63.200 0.111 0.000 0.773 33 S HN 0.407 nan 8.310 nan 0.000 0.529 34 I N -2.563 118.088 120.570 0.135 0.000 3.936 34 I HA 0.536 4.704 4.170 -0.004 0.000 0.330 34 I C -0.144 175.971 176.117 -0.005 0.000 1.509 34 I CA -0.517 60.818 61.300 0.057 0.000 1.126 34 I CB 0.185 38.214 38.000 0.047 0.000 1.115 34 I HN -0.002 nan 8.210 nan 0.000 0.424 35 D N 1.286 121.720 120.400 0.057 0.000 2.758 35 D HA 0.420 5.058 4.640 -0.004 0.000 0.262 35 D C 0.314 176.632 176.300 0.031 0.000 1.113 35 D CA 0.335 54.343 54.000 0.013 0.000 1.114 35 D CB 2.387 43.254 40.800 0.113 0.000 1.363 35 D HN 0.117 nan 8.370 nan 0.000 0.617 36 T N -2.021 112.547 114.554 0.023 0.000 3.209 36 T HA 0.441 4.789 4.350 -0.004 0.000 0.295 36 T C 0.016 174.736 174.700 0.032 0.000 0.977 36 T CA -0.305 61.811 62.100 0.026 0.000 0.922 36 T CB 0.006 68.879 68.868 0.010 0.000 1.152 36 T HN 0.095 nan 8.240 nan 0.000 0.527 37 V N 0.800 120.737 119.914 0.039 0.000 3.130 37 V HA 0.680 4.798 4.120 -0.004 0.000 0.310 37 V C -1.452 174.663 176.094 0.035 0.000 1.158 37 V CA -0.975 61.340 62.300 0.027 0.000 1.029 37 V CB 2.600 34.427 31.823 0.007 0.000 1.057 37 V HN 0.148 nan 8.190 nan 0.000 0.436 38 K N 1.483 121.903 120.400 0.034 0.000 2.328 38 K HA 0.568 4.886 4.320 -0.004 0.000 0.246 38 K C -0.921 175.709 176.600 0.051 0.000 0.955 38 K CA -0.569 55.770 56.287 0.087 0.000 0.817 38 K CB 1.753 34.331 32.500 0.130 0.000 1.208 38 K HN 0.409 nan 8.250 nan 0.000 0.432 39 F N 1.397 121.405 119.950 0.095 0.000 2.553 39 F HA -0.016 4.509 4.527 -0.004 0.000 0.356 39 F C 1.502 177.378 175.800 0.125 0.000 1.142 39 F CA 0.587 58.645 58.000 0.096 0.000 1.322 39 F CB 0.354 39.391 39.000 0.061 0.000 1.126 39 F HN 0.312 nan 8.300 nan 0.000 0.599 40 H N 2.781 121.973 119.070 0.203 0.000 2.541 40 H HA 0.589 5.143 4.556 -0.004 0.000 0.316 40 H C -0.937 174.492 175.328 0.169 0.000 1.043 40 H CA -0.940 55.195 56.048 0.144 0.000 1.232 40 H CB 1.105 30.920 29.762 0.088 0.000 1.406 40 H HN 0.746 nan 8.280 nan 0.000 0.469 41 A N 5.086 127.761 122.820 -0.242 0.000 2.366 41 A HA 0.234 4.552 4.320 -0.004 0.000 0.272 41 A C -0.469 176.907 177.584 -0.347 0.000 1.135 41 A CA -0.494 51.426 52.037 -0.195 0.000 0.804 41 A CB 0.308 19.249 19.000 -0.099 0.000 1.064 41 A HN 0.771 nan 8.150 nan 0.000 0.499 42 D N 1.803 122.150 120.400 -0.088 0.000 2.492 42 D HA 0.423 5.061 4.640 -0.004 0.000 0.248 42 D C -0.639 175.754 176.300 0.154 0.000 1.101 42 D CA 0.172 54.190 54.000 0.030 0.000 0.840 42 D CB 1.844 42.721 40.800 0.128 0.000 1.209 42 D HN 0.392 nan 8.370 nan 0.000 0.524 43 T N 3.248 117.870 114.554 0.114 0.000 2.867 43 T HA 0.574 4.922 4.350 -0.004 0.000 0.282 43 T C -0.402 174.399 174.700 0.168 0.000 1.000 43 T CA -0.774 61.384 62.100 0.096 0.000 1.042 43 T CB 0.968 69.826 68.868 -0.018 0.000 0.973 43 T HN 0.334 nan 8.240 nan 0.000 0.465 44 W N 1.602 122.890 121.300 -0.020 0.000 3.062 44 W HA 0.678 5.336 4.660 -0.004 0.000 0.336 44 W C -0.938 175.561 176.519 -0.032 0.000 1.224 44 W CA -1.148 56.186 57.345 -0.019 0.000 1.159 44 W CB 0.538 29.989 29.460 -0.013 0.000 1.454 44 W HN 0.724 nan 8.180 nan 0.000 0.569 45 T N -1.504 113.094 114.554 0.072 0.000 2.907 45 T HA 0.499 4.847 4.350 -0.004 0.000 0.290 45 T C 0.364 175.161 174.700 0.161 0.000 1.066 45 T CA -0.816 61.223 62.100 -0.102 0.000 1.012 45 T CB 3.156 71.969 68.868 -0.092 0.000 1.184 45 T HN 0.560 nan 8.240 nan 0.000 0.522 46 R N -0.324 120.193 120.500 0.029 0.000 2.189 46 R HA 0.370 4.708 4.340 -0.004 0.000 0.203 46 R C 1.092 177.436 176.300 0.073 0.000 1.012 46 R CA 0.710 56.885 56.100 0.125 0.000 1.015 46 R CB 0.392 30.711 30.300 0.033 0.000 0.938 46 R HN 0.974 nan 8.270 nan 0.000 0.472 47 G N 0.252 109.069 108.800 0.028 0.000 3.715 47 G HA2 -0.065 3.893 3.960 -0.004 0.000 0.228 47 G HA3 -0.065 3.893 3.960 -0.004 0.000 0.228 47 G C -0.207 174.702 174.900 0.015 0.000 1.825 47 G CA -0.194 44.923 45.100 0.028 0.000 1.134 47 G HN 0.114 nan 8.290 nan 0.000 0.556 48 N N -0.466 118.237 118.700 0.003 0.000 2.896 48 N HA -0.161 4.577 4.740 -0.004 0.000 0.198 48 N C 0.382 175.898 175.510 0.010 0.000 1.061 48 N CA 2.386 55.439 53.050 0.005 0.000 1.096 48 N CB -0.829 37.666 38.487 0.013 0.000 0.963 48 N HN 0.539 nan 8.380 nan 0.000 0.570 49 D N -1.156 119.255 120.400 0.019 0.000 2.783 49 D HA 0.375 5.013 4.640 -0.004 0.000 0.306 49 D C 0.981 177.324 176.300 0.073 0.000 1.633 49 D CA 0.710 54.746 54.000 0.060 0.000 0.796 49 D CB -0.394 40.452 40.800 0.076 0.000 1.230 49 D HN 0.321 nan 8.370 nan 0.000 0.441 50 G N -0.113 108.652 108.800 -0.059 0.000 3.061 50 G HA2 0.432 4.389 3.960 -0.004 0.000 0.208 50 G HA3 0.432 4.389 3.960 -0.004 0.000 0.208 50 G C 1.056 175.479 174.900 -0.797 0.000 1.175 50 G CA 0.426 45.391 45.100 -0.225 0.000 0.812 50 G HN 0.615 nan 8.290 nan 0.000 0.523 51 G N -1.019 107.253 108.800 -0.880 0.000 2.498 51 G HA2 0.374 4.332 3.960 -0.004 0.000 0.245 51 G HA3 0.374 4.332 3.960 -0.004 0.000 0.245 51 G C 0.496 175.035 174.900 -0.601 0.000 1.204 51 G CA 0.224 44.734 45.100 -0.983 0.000 0.933 51 G HN 1.986 nan 8.290 nan 0.000 0.574 52 G N -2.789 105.575 108.800 -0.726 0.000 2.373 52 G HA2 0.740 4.698 3.960 -0.004 0.000 0.250 52 G HA3 0.740 4.698 3.960 -0.004 0.000 0.250 52 G C 0.403 174.454 174.900 -1.416 0.000 1.304 52 G CA 1.096 45.448 45.100 -1.246 0.000 0.948 52 G HN 2.915 nan 8.290 nan 0.000 0.474 53 G N -2.408 105.282 108.800 -1.849 0.000 2.340 53 G HA2 0.643 4.601 3.960 -0.004 0.000 0.299 53 G HA3 0.643 4.601 3.960 -0.004 0.000 0.299 53 G C -1.476 173.089 174.900 -0.558 0.000 1.291 53 G CA 0.695 45.235 45.100 -0.933 0.000 0.841 53 G HN 1.293 nan 8.290 nan 0.000 0.500 54 T N 0.948 115.475 114.554 -0.045 0.000 2.840 54 T HA 0.659 5.007 4.350 -0.004 0.000 0.287 54 T C -0.584 174.231 174.700 0.192 0.000 0.991 54 T CA -0.270 61.882 62.100 0.088 0.000 0.964 54 T CB 1.432 70.292 68.868 -0.013 0.000 0.954 54 T HN 0.498 nan 8.240 nan 0.000 0.438 55 S N 3.630 119.476 115.700 0.243 0.000 2.530 55 S HA 0.521 4.989 4.470 -0.004 0.000 0.322 55 S C -0.347 174.329 174.600 0.127 0.000 1.085 55 S CA -0.696 57.617 58.200 0.188 0.000 1.096 55 S CB 0.554 63.855 63.200 0.169 0.000 0.988 55 S HN 0.589 nan 8.310 nan 0.000 0.466 56 M N 3.526 123.188 119.600 0.102 0.000 2.205 56 M HA 0.509 4.987 4.480 -0.004 0.000 0.344 56 M C -1.043 175.504 176.300 0.412 0.000 1.085 56 M CA -0.586 54.816 55.300 0.170 0.000 1.001 56 M CB 1.632 34.203 32.600 -0.048 0.000 1.626 56 M HN 0.244 nan 8.290 nan 0.000 0.442 57 V N 4.625 124.820 119.914 0.469 0.000 2.604 57 V HA 0.564 4.681 4.120 -0.004 0.000 0.305 57 V C -0.747 175.394 176.094 0.079 0.000 1.043 57 V CA -0.760 61.741 62.300 0.335 0.000 0.888 57 V CB 2.479 34.415 31.823 0.189 0.000 0.995 57 V HN 0.786 nan 8.190 nan 0.000 0.429 58 I N 4.523 124.925 120.570 -0.280 0.000 2.530 58 I HA 0.662 4.830 4.170 -0.004 0.000 0.297 58 I C -0.597 175.421 176.117 -0.165 0.000 1.011 58 I CA -0.101 60.901 61.300 -0.497 0.000 1.107 58 I CB 1.656 38.964 38.000 -1.153 0.000 1.285 58 I HN 0.924 nan 8.210 nan 0.000 0.436 59 Q N 4.776 124.519 119.800 -0.095 0.000 2.534 59 Q HA 0.347 4.685 4.340 -0.004 0.000 0.290 59 Q C -1.099 174.895 176.000 -0.010 0.000 0.991 59 Q CA -0.831 54.956 55.803 -0.026 0.000 0.783 59 Q CB 1.622 30.349 28.738 -0.017 0.000 1.470 59 Q HN 0.671 nan 8.270 nan 0.000 0.406 60 D N -0.751 119.657 120.400 0.012 0.000 3.012 60 D HA -0.155 4.483 4.640 -0.004 0.000 0.222 60 D C 0.235 176.545 176.300 0.016 0.000 1.167 60 D CA 1.650 55.661 54.000 0.018 0.000 0.854 60 D CB -1.381 39.424 40.800 0.008 0.000 1.107 60 D HN 0.775 nan 8.370 nan 0.000 0.421 61 G N -0.307 108.505 108.800 0.022 0.000 2.557 61 G HA2 0.375 4.333 3.960 -0.004 0.000 0.292 61 G HA3 0.375 4.333 3.960 -0.004 0.000 0.292 61 G C 1.299 176.197 174.900 -0.004 0.000 1.237 61 G CA 0.370 45.477 45.100 0.012 0.000 0.978 61 G HN 0.100 nan 8.290 nan 0.000 0.498 62 T N -2.786 111.752 114.554 -0.027 0.000 2.951 62 T HA -0.043 4.305 4.350 -0.004 0.000 0.268 62 T C 1.936 176.575 174.700 -0.102 0.000 1.073 62 T CA 1.895 63.969 62.100 -0.043 0.000 1.134 62 T CB -0.102 68.744 68.868 -0.038 0.000 0.884 62 T HN 0.341 nan 8.240 nan 0.000 0.479 63 T N 0.315 114.744 114.554 -0.208 0.000 3.087 63 T HA 0.359 4.707 4.350 -0.004 0.000 0.237 63 T C -0.026 174.400 174.700 -0.458 0.000 0.990 63 T CA -0.012 61.808 62.100 -0.467 0.000 1.160 63 T CB -0.036 68.335 68.868 -0.829 0.000 0.923 63 T HN 0.360 nan 8.240 nan 0.000 0.442 64 F N 1.950 121.910 119.950 0.016 0.000 2.388 64 F HA 0.411 4.936 4.527 -0.004 0.000 0.358 64 F C 1.383 177.184 175.800 0.003 0.000 1.122 64 F CA -0.854 57.159 58.000 0.022 0.000 1.056 64 F CB 1.633 40.644 39.000 0.019 0.000 1.155 64 F HN 0.062 nan 8.300 nan 0.000 0.461 65 E N 2.811 123.124 120.200 0.188 0.000 2.112 65 E HA -0.039 4.309 4.350 -0.004 0.000 0.190 65 E C 0.129 176.785 176.600 0.093 0.000 0.979 65 E CA 0.876 57.342 56.400 0.110 0.000 0.814 65 E CB 0.437 30.192 29.700 0.092 0.000 0.762 65 E HN 0.511 nan 8.360 nan 0.000 0.460 66 K N -0.804 119.677 120.400 0.136 0.000 2.561 66 K HA 0.447 4.765 4.320 -0.004 0.000 0.254 66 K C -1.494 175.155 176.600 0.083 0.000 0.942 66 K CA -0.279 56.066 56.287 0.096 0.000 0.818 66 K CB 1.930 34.490 32.500 0.100 0.000 1.306 66 K HN 0.140 nan 8.250 nan 0.000 0.435 67 G N 0.678 109.486 108.800 0.014 0.000 2.690 67 G HA2 0.722 4.679 3.960 -0.004 0.000 0.293 67 G HA3 0.722 4.679 3.960 -0.004 0.000 0.293 67 G C -1.303 173.666 174.900 0.115 0.000 1.399 67 G CA -0.849 44.248 45.100 -0.005 0.000 0.890 67 G HN 0.587 nan 8.290 nan 0.000 0.485 68 G N -0.869 108.014 108.800 0.138 0.000 2.732 68 G HA2 0.583 4.541 3.960 -0.004 0.000 0.295 68 G HA3 0.583 4.541 3.960 -0.004 0.000 0.295 68 G C -1.316 173.651 174.900 0.111 0.000 1.456 68 G CA -0.446 44.764 45.100 0.184 0.000 1.050 68 G HN 1.008 nan 8.290 nan 0.000 0.525 69 V N 2.691 122.644 119.914 0.065 0.000 2.326 69 V HA 0.400 4.518 4.120 -0.004 0.000 0.281 69 V C -0.780 175.294 176.094 -0.033 0.000 1.015 69 V CA -1.243 61.012 62.300 -0.076 0.000 0.823 69 V CB 1.019 32.692 31.823 -0.250 0.000 1.009 69 V HN 0.606 nan 8.190 nan 0.000 0.436 70 N N 3.030 121.741 118.700 0.019 0.000 2.372 70 N HA 0.637 5.375 4.740 -0.004 0.000 0.291 70 N C -0.803 174.752 175.510 0.074 0.000 1.024 70 N CA -0.295 52.799 53.050 0.073 0.000 0.873 70 N CB 2.351 40.901 38.487 0.104 0.000 1.206 70 N HN 0.397 nan 8.380 nan 0.000 0.486 71 V N 1.107 121.071 119.914 0.083 0.000 2.417 71 V HA 0.567 4.685 4.120 -0.004 0.000 0.291 71 V C -0.272 175.870 176.094 0.081 0.000 1.024 71 V CA -0.382 61.953 62.300 0.059 0.000 0.861 71 V CB 1.609 33.436 31.823 0.007 0.000 0.985 71 V HN 0.621 nan 8.190 nan 0.000 0.436 72 S N 3.399 119.130 115.700 0.052 0.000 2.614 72 S HA 0.730 5.197 4.470 -0.004 0.000 0.288 72 S C -1.101 173.442 174.600 -0.096 0.000 1.137 72 S CA -0.404 57.816 58.200 0.034 0.000 0.992 72 S CB 1.734 65.028 63.200 0.157 0.000 1.026 72 S HN 0.439 nan 8.310 nan 0.000 0.486 73 V N 5.245 125.040 119.914 -0.199 0.000 2.398 73 V HA 0.540 4.658 4.120 -0.004 0.000 0.282 73 V C -0.654 175.210 176.094 -0.383 0.000 1.014 73 V CA -0.436 61.707 62.300 -0.261 0.000 0.838 73 V CB 1.415 33.191 31.823 -0.078 0.000 1.018 73 V HN 0.644 nan 8.190 nan 0.000 0.432 74 V N 5.703 125.326 119.914 -0.485 0.000 2.914 74 V HA 0.804 4.922 4.120 -0.004 0.000 0.314 74 V C -1.173 174.557 176.094 -0.607 0.000 1.084 74 V CA -0.681 61.301 62.300 -0.529 0.000 0.963 74 V CB 2.438 34.195 31.823 -0.110 0.000 1.025 74 V HN 0.867 nan 8.190 nan 0.000 0.432 75 Y N 0.606 120.635 120.300 -0.452 0.000 2.641 75 Y HA 0.918 5.466 4.550 -0.004 0.000 0.333 75 Y C -0.015 175.591 175.900 -0.490 0.000 1.174 75 Y CA -0.237 57.440 58.100 -0.705 0.000 1.057 75 Y CB 1.250 39.575 38.460 -0.224 0.000 1.322 75 Y HN 1.135 nan 8.280 nan 0.000 0.457 76 G N 0.236 108.854 108.800 -0.304 0.000 2.292 76 G HA2 0.053 4.011 3.960 -0.004 0.000 0.194 76 G HA3 0.053 4.011 3.960 -0.004 0.000 0.194 76 G C -1.577 173.485 174.900 0.271 0.000 1.329 76 G CA -1.102 44.040 45.100 0.070 0.000 1.100 76 G HN 0.693 nan 8.290 nan 0.000 0.470 77 Q N 0.362 120.341 119.800 0.298 0.000 2.398 77 Q HA 0.066 4.403 4.340 -0.004 0.000 0.329 77 Q C 0.149 176.457 176.000 0.514 0.000 1.079 77 Q CA 0.457 56.461 55.803 0.335 0.000 1.041 77 Q CB 0.769 29.643 28.738 0.227 0.000 1.084 77 Q HN 0.439 nan 8.270 nan 0.000 0.386 78 L N 2.543 124.037 121.223 0.451 0.000 2.385 78 L HA 0.041 4.379 4.340 -0.004 0.000 0.281 78 L C 0.593 177.566 176.870 0.171 0.000 1.106 78 L CA 0.018 55.037 54.840 0.297 0.000 0.856 78 L CB 0.836 43.058 42.059 0.273 0.000 1.186 78 L HN 0.527 nan 8.230 nan 0.000 0.453 79 S N 6.168 121.927 115.700 0.098 0.000 2.510 79 S HA 0.180 4.648 4.470 -0.004 0.000 0.279 79 S C -1.184 173.448 174.600 0.052 0.000 1.284 79 S CA -1.394 56.841 58.200 0.059 0.000 1.059 79 S CB 0.999 64.204 63.200 0.009 0.000 0.901 79 S HN 0.434 nan 8.310 nan 0.000 0.491 80 P HA -0.224 nan 4.420 nan 0.000 0.217 80 P C 1.325 178.646 177.300 0.036 0.000 1.158 80 P CA 1.895 65.025 63.100 0.051 0.000 0.887 80 P CB -0.151 31.575 31.700 0.043 0.000 0.792 81 A N 0.132 122.961 122.820 0.015 0.000 1.958 81 A HA -0.205 4.113 4.320 -0.004 0.000 0.221 81 A C 2.359 179.936 177.584 -0.011 0.000 1.178 81 A CA 2.745 54.779 52.037 -0.007 0.000 0.642 81 A CB -1.514 17.471 19.000 -0.025 0.000 0.816 81 A HN 0.303 nan 8.150 nan 0.000 0.453 82 A N -1.262 121.553 122.820 -0.008 0.000 2.195 82 A HA 0.345 4.663 4.320 -0.004 0.000 0.210 82 A C 1.934 179.613 177.584 0.158 0.000 1.165 82 A CA 0.823 52.882 52.037 0.038 0.000 0.806 82 A CB -0.372 18.551 19.000 -0.129 0.000 0.847 82 A HN 0.328 nan 8.150 nan 0.000 0.482 83 V N 0.205 120.171 119.914 0.088 0.000 2.453 83 V HA -0.260 3.858 4.120 -0.004 0.000 0.252 83 V C 2.839 178.923 176.094 -0.017 0.000 1.068 83 V CA 2.378 64.721 62.300 0.071 0.000 1.070 83 V CB -0.745 31.135 31.823 0.094 0.000 0.664 83 V HN 0.706 nan 8.190 nan 0.000 0.461 84 S N 0.271 115.936 115.700 -0.059 0.000 2.355 84 S HA -0.103 4.364 4.470 -0.004 0.000 0.222 84 S C 1.902 176.311 174.600 -0.319 0.000 1.031 84 S CA 1.461 59.493 58.200 -0.279 0.000 0.993 84 S CB -0.263 62.863 63.200 -0.123 0.000 0.859 84 S HN 0.613 nan 8.310 nan 0.000 0.453 85 A N 0.896 123.669 122.820 -0.077 0.000 2.251 85 A HA 0.374 4.692 4.320 -0.004 0.000 0.209 85 A C 2.007 179.554 177.584 -0.061 0.000 1.187 85 A CA 0.150 52.185 52.037 -0.003 0.000 0.823 85 A CB -0.513 18.571 19.000 0.139 0.000 0.846 85 A HN 0.601 nan 8.150 nan 0.000 0.486 86 M N -0.106 119.378 119.600 -0.193 0.000 2.073 86 M HA -0.159 4.319 4.480 -0.004 0.000 0.258 86 M C 1.000 176.955 176.300 -0.575 0.000 1.070 86 M CA 2.118 57.073 55.300 -0.576 0.000 1.103 86 M CB -0.143 32.211 32.600 -0.410 0.000 1.321 86 M HN 0.629 nan 8.290 nan 0.000 0.405 87 K N -4.227 115.914 120.400 -0.432 0.000 2.454 87 K HA 0.615 4.932 4.320 -0.004 0.000 0.279 87 K C 0.395 176.848 176.600 -0.245 0.000 1.020 87 K CA -0.247 55.798 56.287 -0.403 0.000 0.850 87 K CB 0.577 32.594 32.500 -0.805 0.000 1.529 87 K HN -0.165 nan 8.250 nan 0.000 0.390 88 A N 0.409 123.141 122.820 -0.147 0.000 1.828 88 A HA -0.107 4.211 4.320 -0.004 0.000 0.215 88 A C 0.711 178.311 177.584 0.027 0.000 1.203 88 A CA 2.175 54.216 52.037 0.006 0.000 0.614 88 A CB -0.894 18.185 19.000 0.131 0.000 0.844 88 A HN 0.708 nan 8.150 nan 0.000 0.445 89 D N 0.018 120.395 120.400 -0.037 0.000 2.638 89 D HA 0.140 4.778 4.640 -0.004 0.000 0.245 89 D C 0.054 176.332 176.300 -0.037 0.000 1.176 89 D CA -0.517 53.484 54.000 0.002 0.000 0.996 89 D CB -0.383 40.373 40.800 -0.073 0.000 1.012 89 D HN 0.511 nan 8.370 nan 0.000 0.515 90 H N 1.070 120.023 119.070 -0.195 0.000 5.138 90 H HA 0.053 4.606 4.556 -0.005 0.000 0.155 90 H C 0.177 175.432 175.328 -0.121 0.000 0.886 90 H CA 0.258 56.200 56.048 -0.176 0.000 1.303 90 H CB -0.347 29.339 29.762 -0.126 0.000 1.458 90 H HN 0.334 nan 8.280 nan 0.000 0.955 91 K N 0.150 120.444 120.400 -0.177 0.000 2.436 91 K HA 0.079 4.397 4.320 -0.004 0.000 0.198 91 K C 1.026 177.556 176.600 -0.117 0.000 1.174 91 K CA 0.291 56.477 56.287 -0.168 0.000 0.951 91 K CB 0.491 32.892 32.500 -0.164 0.000 1.040 91 K HN 0.302 nan 8.250 nan 0.000 0.536 92 N N 1.268 119.892 118.700 -0.128 0.000 2.609 92 N HA -0.059 4.679 4.740 -0.004 0.000 0.190 92 N C 1.174 176.643 175.510 -0.067 0.000 1.157 92 N CA 0.555 53.540 53.050 -0.108 0.000 0.918 92 N CB -0.015 38.383 38.487 -0.148 0.000 0.978 92 N HN 0.092 nan 8.380 nan 0.000 0.448 93 L N -0.080 121.109 121.223 -0.057 0.000 2.270 93 L HA 0.134 4.472 4.340 -0.004 0.000 0.210 93 L C 0.545 177.414 176.870 -0.002 0.000 1.104 93 L CA -0.027 54.810 54.840 -0.005 0.000 0.804 93 L CB -0.187 41.884 42.059 0.020 0.000 0.937 93 L HN 0.072 nan 8.230 nan 0.000 0.450 94 R N 1.503 121.987 120.500 -0.028 0.000 3.022 94 R HA -0.158 4.180 4.340 -0.004 0.000 0.248 94 R C -0.916 175.383 176.300 -0.001 0.000 0.874 94 R CA 0.376 56.462 56.100 -0.023 0.000 0.626 94 R CB -1.453 28.835 30.300 -0.020 0.000 1.255 94 R HN 0.342 nan 8.270 nan 0.000 0.496 95 L N 2.475 123.700 121.223 0.003 0.000 2.433 95 L HA 0.314 4.651 4.340 -0.004 0.000 0.256 95 L C -1.644 175.237 176.870 0.018 0.000 1.063 95 L CA -1.456 53.398 54.840 0.024 0.000 0.922 95 L CB 1.623 43.712 42.059 0.049 0.000 1.238 95 L HN 0.048 nan 8.230 nan 0.000 0.466 96 P HA 0.178 nan 4.420 nan 0.000 0.221 96 P C -0.368 176.943 177.300 0.019 0.000 1.854 96 P CA -0.383 62.724 63.100 0.010 0.000 0.985 96 P CB 0.142 31.843 31.700 0.001 0.000 1.711 97 E N 1.078 121.296 120.200 0.030 0.000 2.081 97 E HA 0.078 4.426 4.350 -0.004 0.000 0.270 97 E C -0.282 176.336 176.600 0.030 0.000 1.180 97 E CA -0.119 56.301 56.400 0.034 0.000 0.926 97 E CB 0.125 29.852 29.700 0.046 0.000 1.035 97 E HN 0.219 nan 8.360 nan 0.000 0.418 98 D N 5.246 125.661 120.400 0.024 0.000 2.325 98 D HA 0.110 4.748 4.640 -0.004 0.000 0.251 98 D C -1.930 174.382 176.300 0.021 0.000 1.196 98 D CA -1.574 52.438 54.000 0.020 0.000 0.866 98 D CB 0.778 41.586 40.800 0.014 0.000 1.101 98 D HN 0.179 nan 8.370 nan 0.000 0.476 99 P HA -0.088 nan 4.420 nan 0.000 0.273 99 P C 0.080 177.391 177.300 0.019 0.000 1.237 99 P CA 0.234 63.347 63.100 0.022 0.000 0.813 99 P CB 0.747 32.458 31.700 0.019 0.000 0.930 100 K N 0.104 120.515 120.400 0.019 0.000 2.090 100 K HA 0.394 4.711 4.320 -0.004 0.000 0.249 100 K C 0.929 177.537 176.600 0.013 0.000 0.995 100 K CA -0.315 55.982 56.287 0.016 0.000 0.914 100 K CB 0.268 32.778 32.500 0.017 0.000 1.057 100 K HN 0.501 nan 8.250 nan 0.000 0.462 101 T N -0.113 114.448 114.554 0.010 0.000 13.799 101 T HA -0.268 4.079 4.350 -0.004 0.000 0.419 101 T C 0.511 175.215 174.700 0.007 0.000 1.441 101 T CA 1.500 63.604 62.100 0.008 0.000 2.344 101 T CB -1.249 67.623 68.868 0.007 0.000 2.779 101 T HN 0.893 nan 8.240 nan 0.000 0.440 102 G N 1.136 109.940 108.800 0.006 0.000 2.919 102 G HA2 0.576 4.534 3.960 -0.004 0.000 0.303 102 G HA3 0.576 4.534 3.960 -0.004 0.000 0.303 102 G C -1.277 173.626 174.900 0.006 0.000 1.611 102 G CA -0.350 44.754 45.100 0.005 0.000 0.876 102 G HN 0.581 nan 8.290 nan 0.000 0.481 103 L N 0.760 121.987 121.223 0.008 0.000 2.775 103 L HA 0.512 4.850 4.340 -0.004 0.000 0.263 103 L C -2.582 174.294 176.870 0.010 0.000 1.017 103 L CA -1.795 53.050 54.840 0.008 0.000 0.891 103 L CB 3.176 45.241 42.059 0.010 0.000 1.482 103 L HN 0.262 nan 8.230 nan 0.000 0.410 104 P HA 0.328 nan 4.420 nan 0.000 0.284 104 P C -1.145 176.164 177.300 0.015 0.000 1.292 104 P CA -0.356 62.750 63.100 0.010 0.000 0.800 104 P CB 0.510 32.214 31.700 0.005 0.000 1.188 105 V N -1.922 118.000 119.914 0.013 0.000 4.341 105 V HA -0.106 4.012 4.120 -0.004 0.000 0.497 105 V C -0.083 176.030 176.094 0.032 0.000 0.698 105 V CA 1.015 63.325 62.300 0.018 0.000 1.918 105 V CB -3.005 28.825 31.823 0.011 0.000 2.267 105 V HN 1.198 nan 8.190 nan 0.000 0.506 106 T N 0.207 114.784 114.554 0.038 0.000 2.434 106 T HA -0.037 4.311 4.350 -0.004 0.000 0.533 106 T C -0.618 174.113 174.700 0.052 0.000 0.845 106 T CA 0.368 62.499 62.100 0.052 0.000 2.823 106 T CB -1.050 67.855 68.868 0.061 0.000 1.804 106 T HN 1.641 nan 8.240 nan 0.000 0.572 107 D N 2.314 122.748 120.400 0.058 0.000 3.435 107 D HA 0.579 5.216 4.640 -0.004 0.000 0.209 107 D C 1.030 177.375 176.300 0.076 0.000 1.157 107 D CA 0.904 54.939 54.000 0.058 0.000 1.322 107 D CB 0.743 41.572 40.800 0.049 0.000 0.924 107 D HN 1.096 nan 8.370 nan 0.000 0.180 108 G N 0.590 109.438 108.800 0.080 0.000 2.533 108 G HA2 0.581 4.539 3.960 -0.004 0.000 0.310 108 G HA3 0.581 4.539 3.960 -0.004 0.000 0.310 108 G C -0.836 174.133 174.900 0.115 0.000 1.266 108 G CA -0.203 44.954 45.100 0.095 0.000 0.967 108 G HN 0.229 nan 8.290 nan 0.000 0.493 109 V N 1.510 121.515 119.914 0.152 0.000 3.096 109 V HA 0.758 4.875 4.120 -0.004 0.000 0.310 109 V C -1.062 175.193 176.094 0.269 0.000 1.438 109 V CA -0.994 61.422 62.300 0.194 0.000 1.042 109 V CB 2.904 34.839 31.823 0.186 0.000 1.069 109 V HN 0.949 nan 8.190 nan 0.000 0.470 110 K N 0.957 121.565 120.400 0.347 0.000 2.527 110 K HA 0.706 5.024 4.320 -0.004 0.000 0.260 110 K C -1.964 175.036 176.600 0.666 0.000 0.937 110 K CA -0.462 56.103 56.287 0.463 0.000 0.826 110 K CB 2.729 35.429 32.500 0.333 0.000 1.359 110 K HN 0.655 nan 8.250 nan 0.000 0.434 111 F N 1.168 121.435 119.950 0.528 0.000 2.601 111 F HA 0.748 5.273 4.527 -0.003 0.000 0.309 111 F C -2.178 174.019 175.800 0.663 0.000 1.089 111 F CA -1.143 57.181 58.000 0.540 0.000 0.940 111 F CB 1.846 41.117 39.000 0.453 0.000 1.273 111 F HN 0.534 nan 8.300 nan 0.000 0.450 112 F N 3.633 123.715 119.950 0.220 0.000 2.547 112 F HA 0.870 5.395 4.527 -0.004 0.000 0.316 112 F C -1.567 174.223 175.800 -0.017 0.000 1.121 112 F CA -0.773 57.246 58.000 0.032 0.000 0.911 112 F CB 1.767 40.963 39.000 0.327 0.000 1.179 112 F HN 0.931 nan 8.300 nan 0.000 0.443 113 A N 4.522 126.840 122.820 -0.835 0.000 2.374 113 A HA 0.688 5.005 4.320 -0.004 0.000 0.305 113 A C -1.338 175.690 177.584 -0.926 0.000 1.053 113 A CA -0.415 51.052 52.037 -0.949 0.000 0.726 113 A CB 0.718 19.055 19.000 -1.105 0.000 1.229 113 A HN 1.412 nan 8.150 nan 0.000 0.431 114 C N 1.486 120.435 119.300 -0.584 0.000 2.381 114 C HA 0.969 5.427 4.460 -0.004 0.000 0.328 114 C C 0.227 175.172 174.990 -0.075 0.000 1.190 114 C CA 0.330 59.194 59.018 -0.257 0.000 1.369 114 C CB 0.298 28.009 27.740 -0.049 0.000 2.029 114 C HN 1.662 nan 8.230 nan 0.000 0.448 115 G N 3.260 112.037 108.800 -0.038 0.000 2.704 115 G HA2 0.628 4.586 3.960 -0.004 0.000 0.293 115 G HA3 0.628 4.586 3.960 -0.004 0.000 0.293 115 G C -2.101 172.852 174.900 0.089 0.000 1.421 115 G CA -0.802 44.328 45.100 0.051 0.000 0.870 115 G HN 1.171 nan 8.290 nan 0.000 0.492 116 L N 1.136 122.450 121.223 0.152 0.000 2.272 116 L HA 0.767 5.105 4.340 -0.004 0.000 0.289 116 L C 0.048 176.963 176.870 0.075 0.000 1.032 116 L CA -0.430 54.499 54.840 0.148 0.000 0.810 116 L CB 1.667 43.901 42.059 0.291 0.000 1.205 116 L HN 0.479 nan 8.230 nan 0.000 0.422 117 S N 6.374 122.103 115.700 0.047 0.000 2.561 117 S HA 0.813 5.281 4.470 -0.004 0.000 0.303 117 S C -0.646 173.950 174.600 -0.006 0.000 1.110 117 S CA -0.765 57.445 58.200 0.017 0.000 1.034 117 S CB 0.996 64.254 63.200 0.097 0.000 1.010 117 S HN 0.648 nan 8.310 nan 0.000 0.482 118 M N 3.288 122.834 119.600 -0.090 0.000 2.433 118 M HA 0.850 5.327 4.480 -0.004 0.000 0.290 118 M C -1.916 174.340 176.300 -0.073 0.000 1.173 118 M CA -0.863 54.382 55.300 -0.092 0.000 0.905 118 M CB 2.093 34.583 32.600 -0.182 0.000 1.692 118 M HN 0.206 nan 8.290 nan 0.000 0.462 119 V N 3.687 123.570 119.914 -0.053 0.000 2.686 119 V HA 0.627 4.745 4.120 -0.004 0.000 0.306 119 V C -0.900 175.020 176.094 -0.289 0.000 1.065 119 V CA -0.583 61.630 62.300 -0.144 0.000 0.894 119 V CB 2.097 33.874 31.823 -0.076 0.000 1.004 119 V HN 0.789 nan 8.190 nan 0.000 0.424 120 I N 3.932 124.269 120.570 -0.389 0.000 2.436 120 I HA 0.478 4.645 4.170 -0.004 0.000 0.289 120 I C -0.681 175.231 176.117 -0.342 0.000 1.010 120 I CA -0.473 60.648 61.300 -0.298 0.000 1.098 120 I CB 1.733 39.616 38.000 -0.194 0.000 1.266 120 I HN 0.615 nan 8.210 nan 0.000 0.434 121 H N 6.026 125.114 119.070 0.030 0.000 2.673 121 H HA 0.374 4.927 4.556 -0.004 0.000 0.293 121 H C -2.413 173.002 175.328 0.145 0.000 1.065 121 H CA -2.075 53.983 56.048 0.016 0.000 1.236 121 H CB 1.295 31.012 29.762 -0.075 0.000 1.389 121 H HN 0.201 nan 8.280 nan 0.000 0.481 122 P HA -0.046 nan 4.420 nan 0.000 0.272 122 P C 1.310 178.657 177.300 0.079 0.000 1.223 122 P CA -0.220 63.027 63.100 0.245 0.000 0.784 122 P CB 1.528 33.340 31.700 0.186 0.000 0.923 123 V N 0.428 120.351 119.914 0.016 0.000 2.307 123 V HA -0.142 3.976 4.120 -0.004 0.000 0.245 123 V C 1.235 177.224 176.094 -0.174 0.000 1.045 123 V CA 1.574 63.851 62.300 -0.038 0.000 1.024 123 V CB -0.890 30.925 31.823 -0.012 0.000 0.651 123 V HN 0.670 nan 8.190 nan 0.000 0.449 124 N N 0.512 119.101 118.700 -0.185 0.000 2.475 124 N HA 0.058 4.796 4.740 -0.004 0.000 0.267 124 N C -1.792 173.527 175.510 -0.317 0.000 1.169 124 N CA -1.574 51.262 53.050 -0.356 0.000 0.947 124 N CB 1.638 40.057 38.487 -0.115 0.000 1.061 124 N HN 0.019 nan 8.380 nan 0.000 0.466 125 P HA -0.153 nan 4.420 nan 0.000 0.217 125 P C 0.692 177.940 177.300 -0.086 0.000 1.148 125 P CA 1.380 64.320 63.100 -0.266 0.000 0.834 125 P CB 0.113 31.636 31.700 -0.295 0.000 0.783 126 H N -1.315 117.824 119.070 0.115 0.000 2.502 126 H HA 0.226 4.780 4.556 -0.004 0.000 0.283 126 H C 0.825 176.262 175.328 0.182 0.000 1.015 126 H CA 0.504 56.701 56.048 0.249 0.000 1.298 126 H CB -0.375 29.488 29.762 0.168 0.000 1.411 126 H HN 0.048 nan 8.280 nan 0.000 0.556 127 A N 3.850 126.750 122.820 0.134 0.000 2.302 127 A HA 0.295 4.612 4.320 -0.004 0.000 0.295 127 A C -2.127 175.522 177.584 0.108 0.000 1.235 127 A CA -1.344 50.743 52.037 0.083 0.000 0.876 127 A CB 0.314 19.318 19.000 0.007 0.000 1.133 127 A HN 0.008 nan 8.150 nan 0.000 0.533 128 P HA 0.175 nan 4.420 nan 0.000 0.278 128 P C 0.096 177.505 177.300 0.181 0.000 1.238 128 P CA 0.006 63.182 63.100 0.127 0.000 0.794 128 P CB 0.717 32.483 31.700 0.111 0.000 0.955 129 T N 1.472 116.062 114.554 0.060 0.000 2.900 129 T HA 0.296 4.644 4.350 -0.004 0.000 0.307 129 T C 0.303 174.964 174.700 -0.064 0.000 1.065 129 T CA 0.714 62.806 62.100 -0.013 0.000 1.105 129 T CB 0.049 68.828 68.868 -0.148 0.000 0.979 129 T HN 0.497 nan 8.240 nan 0.000 0.544 130 T N 1.268 115.719 114.554 -0.172 0.000 2.894 130 T HA 0.400 4.748 4.350 -0.004 0.000 0.309 130 T C -1.827 172.792 174.700 -0.135 0.000 1.208 130 T CA -0.769 61.202 62.100 -0.216 0.000 1.016 130 T CB 1.226 69.862 68.868 -0.386 0.000 1.192 130 T HN 0.705 nan 8.240 nan 0.000 0.491 131 H N 3.405 122.375 119.070 -0.168 0.000 2.690 131 H HA 0.773 5.327 4.556 -0.003 0.000 0.368 131 H C -1.875 173.380 175.328 -0.122 0.000 1.150 131 H CA -0.756 55.214 56.048 -0.131 0.000 1.174 131 H CB 1.863 31.567 29.762 -0.098 0.000 1.684 131 H HN 0.602 nan 8.280 nan 0.000 0.538 132 L N 4.842 125.490 121.223 -0.960 0.000 2.505 132 L HA 0.375 4.713 4.340 -0.004 0.000 0.266 132 L C -1.718 174.634 176.870 -0.863 0.000 0.954 132 L CA -0.553 53.772 54.840 -0.859 0.000 0.852 132 L CB 1.846 43.555 42.059 -0.583 0.000 1.282 132 L HN 0.652 nan 8.230 nan 0.000 0.403 133 N N 3.400 121.584 118.700 -0.861 0.000 2.249 133 N HA 0.474 5.212 4.740 -0.004 0.000 0.296 133 N C -2.096 172.883 175.510 -0.886 0.000 1.051 133 N CA -0.290 52.427 53.050 -0.554 0.000 0.815 133 N CB 2.053 40.360 38.487 -0.300 0.000 1.487 133 N HN 0.492 nan 8.380 nan 0.000 0.475 134 Y N 1.613 121.752 120.300 -0.268 0.000 2.421 134 Y HA 0.432 4.980 4.550 -0.003 0.000 0.339 134 Y C 0.090 175.990 175.900 0.000 0.000 0.996 134 Y CA -0.950 57.023 58.100 -0.212 0.000 1.046 134 Y CB 1.658 39.903 38.460 -0.358 0.000 1.226 134 Y HN 0.411 nan 8.280 nan 0.000 0.445 135 R N 1.451 122.043 120.500 0.152 0.000 2.740 135 R HA 0.605 4.943 4.340 -0.004 0.000 0.273 135 R C -2.322 174.045 176.300 0.112 0.000 0.998 135 R CA -1.082 55.086 56.100 0.113 0.000 0.900 135 R CB 2.081 32.388 30.300 0.012 0.000 1.223 135 R HN 0.665 nan 8.270 nan 0.000 0.466 136 Y N 1.998 122.186 120.300 -0.187 0.000 2.352 136 Y HA 0.555 5.103 4.550 -0.003 0.000 0.339 136 Y C -1.606 174.024 175.900 -0.449 0.000 0.992 136 Y CA -1.025 56.791 58.100 -0.472 0.000 1.100 136 Y CB 1.436 39.595 38.460 -0.501 0.000 1.192 136 Y HN 0.605 nan 8.280 nan 0.000 0.458 137 F N 4.091 123.280 119.950 -1.268 0.000 2.522 137 F HA 0.507 5.032 4.527 -0.003 0.000 0.324 137 F C -0.452 174.453 175.800 -1.492 0.000 1.077 137 F CA -0.578 56.644 58.000 -1.297 0.000 0.944 137 F CB 1.915 39.682 39.000 -2.056 0.000 1.175 137 F HN 0.527 nan 8.300 nan 0.000 0.468 138 E N 1.213 121.105 120.200 -0.514 0.000 2.352 138 E HA 0.436 4.784 4.350 -0.004 0.000 0.280 138 E C -1.616 174.758 176.600 -0.376 0.000 0.930 138 E CA -0.690 55.425 56.400 -0.476 0.000 0.765 138 E CB 2.005 31.483 29.700 -0.370 0.000 1.219 138 E HN 0.627 nan 8.360 nan 0.000 0.434 139 T N -0.071 114.217 114.554 -0.444 0.000 2.924 139 T HA 0.636 4.983 4.350 -0.004 0.000 0.291 139 T C -0.853 173.501 174.700 -0.576 0.000 1.045 139 T CA -0.745 61.208 62.100 -0.245 0.000 1.015 139 T CB 0.966 69.884 68.868 0.082 0.000 1.103 139 T HN 0.361 nan 8.240 nan 0.000 0.496 140 W N 1.245 122.649 121.300 0.174 0.000 2.883 140 W HA 0.362 5.019 4.660 -0.004 0.000 0.335 140 W C -0.261 176.331 176.519 0.121 0.000 1.083 140 W CA -0.906 56.517 57.345 0.130 0.000 1.233 140 W CB 1.587 31.109 29.460 0.103 0.000 1.412 140 W HN 0.785 nan 8.180 nan 0.000 0.490 141 N N 0.976 119.846 118.700 0.283 0.000 2.307 141 N HA -0.117 4.621 4.740 -0.004 0.000 0.230 141 N C 1.255 176.885 175.510 0.201 0.000 1.297 141 N CA 0.204 53.372 53.050 0.197 0.000 0.884 141 N CB 0.747 39.322 38.487 0.146 0.000 1.115 141 N HN 0.463 nan 8.380 nan 0.000 0.436 142 Q N 0.564 120.454 119.800 0.149 0.000 2.197 142 Q HA -0.254 4.083 4.340 -0.004 0.000 0.207 142 Q C 0.342 176.406 176.000 0.106 0.000 0.984 142 Q CA 1.894 57.772 55.803 0.124 0.000 0.869 142 Q CB -0.085 28.710 28.738 0.096 0.000 0.906 142 Q HN 0.759 nan 8.270 nan 0.000 0.426 143 D N -2.135 118.328 120.400 0.104 0.000 2.336 143 D HA 0.061 4.699 4.640 -0.004 0.000 0.229 143 D C 1.084 177.439 176.300 0.091 0.000 1.061 143 D CA 0.803 54.854 54.000 0.085 0.000 0.875 143 D CB -0.100 40.746 40.800 0.077 0.000 0.904 143 D HN 0.394 nan 8.370 nan 0.000 0.525 144 G N -0.674 108.201 108.800 0.126 0.000 2.212 144 G HA2 -0.319 3.639 3.960 -0.004 0.000 0.266 144 G HA3 -0.319 3.639 3.960 -0.004 0.000 0.266 144 G C 0.590 175.619 174.900 0.216 0.000 0.978 144 G CA 0.586 45.756 45.100 0.116 0.000 0.632 144 G HN 0.498 nan 8.290 nan 0.000 0.537 145 T N 3.913 118.595 114.554 0.213 0.000 2.903 145 T HA 0.435 4.782 4.350 -0.004 0.000 0.314 145 T C -1.341 173.582 174.700 0.372 0.000 1.078 145 T CA 0.016 62.257 62.100 0.234 0.000 1.114 145 T CB 1.306 70.263 68.868 0.148 0.000 0.987 145 T HN 0.253 nan 8.240 nan 0.000 0.548 146 P HA -0.031 nan 4.420 nan 0.000 0.272 146 P C 0.223 177.543 177.300 0.033 0.000 1.243 146 P CA 0.163 63.326 63.100 0.104 0.000 0.803 146 P CB 0.869 32.635 31.700 0.109 0.000 0.974 147 Q N -0.950 118.800 119.800 -0.084 0.000 2.035 147 Q HA 0.116 4.454 4.340 -0.004 0.000 0.158 147 Q C -0.330 175.637 176.000 -0.055 0.000 0.557 147 Q CA 0.524 56.310 55.803 -0.029 0.000 0.817 147 Q CB 0.898 29.639 28.738 0.005 0.000 1.066 147 Q HN 0.663 nan 8.270 nan 0.000 0.353 148 T N -1.441 113.060 114.554 -0.089 0.000 2.739 148 T HA 0.606 4.954 4.350 -0.004 0.000 0.303 148 T C -1.457 173.216 174.700 -0.045 0.000 1.389 148 T CA -0.839 61.204 62.100 -0.096 0.000 1.001 148 T CB 1.428 70.296 68.868 -0.001 0.000 1.436 148 T HN 0.549 nan 8.240 nan 0.000 0.500 149 W N -0.633 120.676 121.300 0.015 0.000 3.074 149 W HA 0.702 5.360 4.660 -0.003 0.000 0.332 149 W C -2.623 173.959 176.519 0.105 0.000 1.253 149 W CA -1.603 55.616 57.345 -0.210 0.000 1.180 149 W CB 0.694 30.034 29.460 -0.200 0.000 1.445 149 W HN 1.161 nan 8.180 nan 0.000 0.573 150 W N 0.668 122.083 121.300 0.193 0.000 3.319 150 W HA 0.665 5.323 4.660 -0.004 0.000 0.300 150 W C -2.719 173.938 176.519 0.231 0.000 1.244 150 W CA -1.606 55.925 57.345 0.310 0.000 1.193 150 W CB -0.019 29.486 29.460 0.074 0.000 1.359 150 W HN 0.255 nan 8.180 nan 0.000 0.568 151 F N 2.231 122.577 119.950 0.661 0.000 2.470 151 F HA 0.936 5.461 4.527 -0.003 0.000 0.329 151 F C 0.889 176.988 175.800 0.500 0.000 1.072 151 F CA -0.659 57.665 58.000 0.540 0.000 0.989 151 F CB 2.230 41.609 39.000 0.632 0.000 1.193 151 F HN 0.743 nan 8.300 nan 0.000 0.481 152 G N -0.626 108.308 108.800 0.223 0.000 2.690 152 G HA2 0.684 4.642 3.960 -0.004 0.000 0.293 152 G HA3 0.684 4.642 3.960 -0.004 0.000 0.293 152 G C -0.776 173.523 174.900 -1.002 0.000 1.399 152 G CA -0.310 44.443 45.100 -0.578 0.000 0.890 152 G HN 1.104 nan 8.290 nan 0.000 0.485 153 G N -1.540 106.186 108.800 -1.789 0.000 2.356 153 G HA2 0.742 4.700 3.960 -0.004 0.000 0.266 153 G HA3 0.742 4.700 3.960 -0.004 0.000 0.266 153 G C 0.046 174.062 174.900 -1.473 0.000 1.312 153 G CA 0.959 45.175 45.100 -1.474 0.000 0.922 153 G HN 2.706 nan 8.290 nan 0.000 0.480 154 G N -1.863 106.123 108.800 -1.357 0.000 2.371 154 G HA2 0.625 4.583 3.960 -0.004 0.000 0.663 154 G HA3 0.625 4.583 3.960 -0.004 0.000 0.663 154 G C -0.464 174.126 174.900 -0.516 0.000 1.311 154 G CA 0.939 45.673 45.100 -0.611 0.000 0.985 154 G HN 2.577 nan 8.290 nan 0.000 0.566 155 A N 0.201 122.960 122.820 -0.101 0.000 2.475 155 A HA 0.910 5.228 4.320 -0.004 0.000 0.301 155 A C -0.813 176.897 177.584 0.210 0.000 1.059 155 A CA 0.301 52.346 52.037 0.014 0.000 0.710 155 A CB 1.716 20.802 19.000 0.144 0.000 1.288 155 A HN 1.589 nan 8.150 nan 0.000 0.408 156 D N 0.778 121.311 120.400 0.221 0.000 2.661 156 D HA 0.521 5.158 4.640 -0.004 0.000 0.228 156 D C -1.701 174.301 176.300 -0.497 0.000 1.183 156 D CA -0.473 53.500 54.000 -0.045 0.000 0.844 156 D CB 1.882 42.618 40.800 -0.107 0.000 1.555 156 D HN 0.373 nan 8.370 nan 0.000 0.453 157 L N 0.486 121.215 121.223 -0.822 0.000 2.322 157 L HA 0.463 4.800 4.340 -0.004 0.000 0.281 157 L C -0.528 176.114 176.870 -0.379 0.000 1.014 157 L CA 0.055 54.425 54.840 -0.783 0.000 0.815 157 L CB 1.936 43.308 42.059 -1.144 0.000 1.247 157 L HN 0.548 nan 8.230 nan 0.000 0.421 158 T N 5.397 119.809 114.554 -0.237 0.000 3.401 158 T HA 0.370 4.718 4.350 -0.004 0.000 0.341 158 T C -2.647 171.998 174.700 -0.092 0.000 1.674 158 T CA -0.878 61.140 62.100 -0.137 0.000 1.600 158 T CB 0.452 69.276 68.868 -0.074 0.000 0.974 158 T HN 0.386 nan 8.240 nan 0.000 0.672 159 P HA 0.369 nan 4.420 nan 0.000 0.276 159 P C 0.337 177.604 177.300 -0.056 0.000 1.244 159 P CA -0.315 62.780 63.100 -0.008 0.000 0.801 159 P CB 1.366 33.090 31.700 0.040 0.000 1.006 160 S N -0.098 115.571 115.700 -0.052 0.000 2.460 160 S HA 0.105 4.573 4.470 -0.004 0.000 0.226 160 S C 0.056 174.523 174.600 -0.222 0.000 1.057 160 S CA 0.728 58.816 58.200 -0.186 0.000 0.948 160 S CB -0.364 62.681 63.200 -0.258 0.000 0.822 160 S HN 0.468 nan 8.310 nan 0.000 0.512 161 Y N 1.340 121.729 120.300 0.148 0.000 2.328 161 Y HA 0.566 5.114 4.550 -0.003 0.000 0.337 161 Y C -0.465 175.304 175.900 -0.218 0.000 0.966 161 Y CA -1.161 56.946 58.100 0.012 0.000 1.136 161 Y CB 0.859 39.374 38.460 0.092 0.000 1.170 161 Y HN 0.032 nan 8.280 nan 0.000 0.470 162 L N 5.507 126.634 121.223 -0.161 0.000 2.281 162 L HA 0.393 4.730 4.340 -0.004 0.000 0.285 162 L C -1.603 175.095 176.870 -0.287 0.000 1.074 162 L CA -0.518 54.260 54.840 -0.103 0.000 0.817 162 L CB -0.419 41.659 42.059 0.031 0.000 1.168 162 L HN 0.455 nan 8.230 nan 0.000 0.434 163 Y N 3.706 124.115 120.300 0.182 0.000 2.409 163 Y HA 0.345 4.893 4.550 -0.004 0.000 0.343 163 Y C 1.106 177.122 175.900 0.194 0.000 0.973 163 Y CA -0.681 57.517 58.100 0.163 0.000 1.064 163 Y CB 1.613 40.147 38.460 0.124 0.000 1.207 163 Y HN 0.576 nan 8.280 nan 0.000 0.452 164 E N 1.803 122.213 120.200 0.350 0.000 2.031 164 E HA -0.202 4.146 4.350 -0.004 0.000 0.193 164 E C 1.291 178.078 176.600 0.312 0.000 0.994 164 E CA 1.712 58.322 56.400 0.350 0.000 0.800 164 E CB 0.168 30.018 29.700 0.249 0.000 0.752 164 E HN 0.864 nan 8.360 nan 0.000 0.447 165 E N 0.928 121.271 120.200 0.238 0.000 2.149 165 E HA -0.241 4.107 4.350 -0.004 0.000 0.215 165 E C 1.724 178.433 176.600 0.182 0.000 1.055 165 E CA 2.193 58.700 56.400 0.179 0.000 0.870 165 E CB -0.211 29.563 29.700 0.124 0.000 0.764 165 E HN 0.254 nan 8.360 nan 0.000 0.463 166 D N -1.352 119.161 120.400 0.189 0.000 2.213 166 D HA 0.029 4.667 4.640 -0.004 0.000 0.205 166 D C 1.954 178.326 176.300 0.121 0.000 0.961 166 D CA 1.256 55.346 54.000 0.149 0.000 0.853 166 D CB -0.591 40.300 40.800 0.151 0.000 0.967 166 D HN 0.290 nan 8.370 nan 0.000 0.496 167 G N 0.492 109.317 108.800 0.042 0.000 2.394 167 G HA2 -0.240 3.718 3.960 -0.004 0.000 0.215 167 G HA3 -0.240 3.718 3.960 -0.004 0.000 0.215 167 G C 1.502 176.478 174.900 0.125 0.000 1.165 167 G CA 0.341 45.276 45.100 -0.276 0.000 0.784 167 G HN 0.216 nan 8.290 nan 0.000 0.535 168 Q N -0.554 119.466 119.800 0.367 0.000 1.985 168 Q HA -0.156 4.182 4.340 -0.004 0.000 0.207 168 Q C 2.516 178.694 176.000 0.297 0.000 0.996 168 Q CA 1.562 57.594 55.803 0.382 0.000 0.851 168 Q CB -0.416 28.503 28.738 0.302 0.000 0.921 168 Q HN 0.379 nan 8.270 nan 0.000 0.418 169 L N 0.108 121.471 121.223 0.232 0.000 1.990 169 L HA -0.223 4.115 4.340 -0.004 0.000 0.213 169 L C 2.164 179.168 176.870 0.223 0.000 1.072 169 L CA 1.807 56.760 54.840 0.189 0.000 0.755 169 L CB -0.651 41.500 42.059 0.154 0.000 0.889 169 L HN 0.214 nan 8.230 nan 0.000 0.432 170 F N -0.692 119.330 119.950 0.120 0.000 2.095 170 F HA -0.280 4.245 4.527 -0.004 0.000 0.298 170 F C 2.631 178.513 175.800 0.137 0.000 1.104 170 F CA 2.084 60.147 58.000 0.105 0.000 1.232 170 F CB -0.377 38.610 39.000 -0.023 0.000 0.987 170 F HN 0.247 nan 8.300 nan 0.000 0.475 171 H N -0.897 118.353 119.070 0.299 0.000 2.357 171 H HA -0.151 4.403 4.556 -0.004 0.000 0.301 171 H C 2.160 177.566 175.328 0.129 0.000 1.082 171 H CA 1.678 57.893 56.048 0.278 0.000 1.342 171 H CB -0.399 29.594 29.762 0.386 0.000 1.389 171 H HN 0.304 nan 8.280 nan 0.000 0.511 172 Q N 1.350 121.283 119.800 0.222 0.000 2.002 172 Q HA -0.110 4.228 4.340 -0.004 0.000 0.204 172 Q C 2.363 178.366 176.000 0.006 0.000 0.988 172 Q CA 1.374 57.221 55.803 0.074 0.000 0.843 172 Q CB -0.502 28.294 28.738 0.097 0.000 0.908 172 Q HN 0.422 nan 8.270 nan 0.000 0.420 173 L N -0.296 120.940 121.223 0.022 0.000 2.456 173 L HA -0.124 4.214 4.340 -0.004 0.000 0.224 173 L C 2.117 178.903 176.870 -0.139 0.000 1.148 173 L CA 0.759 55.565 54.840 -0.057 0.000 0.825 173 L CB -0.656 41.357 42.059 -0.078 0.000 0.937 173 L HN 0.409 nan 8.230 nan 0.000 0.450 174 H N -0.102 118.905 119.070 -0.106 0.000 2.431 174 H HA -0.037 4.517 4.556 -0.004 0.000 0.295 174 H C 2.054 177.376 175.328 -0.010 0.000 1.038 174 H CA 0.569 56.591 56.048 -0.043 0.000 1.360 174 H CB 0.505 30.245 29.762 -0.037 0.000 1.433 174 H HN 0.252 nan 8.280 nan 0.000 0.536 175 K N 1.061 121.390 120.400 -0.118 0.000 2.015 175 K HA -0.196 4.122 4.320 -0.004 0.000 0.216 175 K C 1.493 178.047 176.600 -0.075 0.000 1.052 175 K CA 2.155 58.254 56.287 -0.312 0.000 0.937 175 K CB 0.039 32.206 32.500 -0.555 0.000 0.719 175 K HN 0.124 nan 8.250 nan 0.000 0.446 176 D N 0.164 120.522 120.400 -0.071 0.000 2.127 176 D HA -0.235 4.403 4.640 -0.004 0.000 0.190 176 D C 1.762 178.051 176.300 -0.019 0.000 1.000 176 D CA 1.757 55.732 54.000 -0.042 0.000 0.839 176 D CB -0.626 40.145 40.800 -0.047 0.000 0.955 176 D HN 0.396 nan 8.370 nan 0.000 0.446 177 A N 0.817 123.623 122.820 -0.024 0.000 1.859 177 A HA -0.255 4.063 4.320 -0.004 0.000 0.218 177 A C 2.470 180.127 177.584 0.122 0.000 1.242 177 A CA 2.002 54.049 52.037 0.018 0.000 0.661 177 A CB -1.227 17.751 19.000 -0.035 0.000 0.842 177 A HN 0.281 nan 8.150 nan 0.000 0.455 178 L N -0.872 120.443 121.223 0.152 0.000 2.013 178 L HA -0.260 4.078 4.340 -0.004 0.000 0.212 178 L C 2.270 179.238 176.870 0.164 0.000 1.073 178 L CA 1.720 56.684 54.840 0.207 0.000 0.753 178 L CB -0.899 41.289 42.059 0.215 0.000 0.890 178 L HN 0.382 nan 8.230 nan 0.000 0.432 179 D N 0.325 120.774 120.400 0.082 0.000 2.254 179 D HA -0.205 4.432 4.640 -0.004 0.000 0.201 179 D C 1.721 178.004 176.300 -0.030 0.000 0.998 179 D CA 1.243 55.261 54.000 0.030 0.000 0.885 179 D CB -0.144 40.658 40.800 0.004 0.000 0.915 179 D HN 0.308 nan 8.370 nan 0.000 0.460 180 K N -0.293 120.048 120.400 -0.097 0.000 2.591 180 K HA -0.024 4.294 4.320 -0.004 0.000 0.197 180 K C 0.792 177.028 176.600 -0.607 0.000 1.026 180 K CA 0.401 56.499 56.287 -0.314 0.000 1.127 180 K CB 0.280 32.558 32.500 -0.369 0.000 0.871 180 K HN 0.408 nan 8.250 nan 0.000 0.507 181 H N -1.509 117.562 119.070 0.003 0.000 1.775 181 H HA 0.078 4.632 4.556 -0.003 0.000 0.164 181 H C -0.354 174.981 175.328 0.011 0.000 0.968 181 H CA 0.057 56.110 56.048 0.008 0.000 1.007 181 H CB 1.017 30.785 29.762 0.009 0.000 0.967 181 H HN 0.096 nan 8.280 nan 0.000 0.327 182 D N 0.629 121.103 120.400 0.124 0.000 2.931 182 D HA 0.053 4.691 4.640 -0.004 0.000 0.215 182 D C 0.683 177.005 176.300 0.036 0.000 1.297 182 D CA 0.021 54.056 54.000 0.058 0.000 0.892 182 D CB 1.538 42.372 40.800 0.055 0.000 1.642 182 D HN 0.163 nan 8.370 nan 0.000 0.560 183 T N 0.531 115.106 114.554 0.034 0.000 3.113 183 T HA 0.157 4.504 4.350 -0.004 0.000 0.263 183 T C 1.503 176.234 174.700 0.052 0.000 1.143 183 T CA 0.728 62.857 62.100 0.049 0.000 1.090 183 T CB 0.031 68.925 68.868 0.044 0.000 0.922 183 T HN 0.368 nan 8.240 nan 0.000 0.521 184 A N 0.499 123.327 122.820 0.014 0.000 2.251 184 A HA 0.501 4.819 4.320 -0.004 0.000 0.209 184 A C 2.036 179.552 177.584 -0.114 0.000 1.187 184 A CA -0.059 51.970 52.037 -0.014 0.000 0.823 184 A CB -0.618 18.376 19.000 -0.010 0.000 0.846 184 A HN 0.546 nan 8.150 nan 0.000 0.486 185 L N -2.080 119.040 121.223 -0.172 0.000 2.131 185 L HA -0.076 4.261 4.340 -0.004 0.000 0.206 185 L C 2.401 178.984 176.870 -0.479 0.000 1.087 185 L CA 1.113 55.624 54.840 -0.548 0.000 0.767 185 L CB -0.533 41.243 42.059 -0.472 0.000 0.917 185 L HN 0.590 nan 8.230 nan 0.000 0.441 186 Y N 2.032 122.244 120.300 -0.147 0.000 2.036 186 Y HA -0.164 4.384 4.550 -0.003 0.000 0.273 186 Y C -0.541 175.435 175.900 0.126 0.000 1.135 186 Y CA 1.560 59.695 58.100 0.060 0.000 1.106 186 Y CB -1.774 36.759 38.460 0.121 0.000 0.976 186 Y HN 0.041 nan 8.280 nan 0.000 0.483 187 P HA -0.260 nan 4.420 nan 0.000 0.216 187 P C 1.436 178.678 177.300 -0.097 0.000 1.157 187 P CA 2.341 65.310 63.100 -0.219 0.000 0.880 187 P CB -0.310 31.392 31.700 0.002 0.000 0.791 188 R N -0.435 120.044 120.500 -0.035 0.000 2.080 188 R HA -0.121 4.217 4.340 -0.004 0.000 0.236 188 R C 2.499 179.029 176.300 0.384 0.000 1.137 188 R CA 1.679 57.837 56.100 0.096 0.000 0.943 188 R CB -0.780 29.519 30.300 -0.002 0.000 0.846 188 R HN 0.190 nan 8.270 nan 0.000 0.431 189 F N 0.767 120.842 119.950 0.208 0.000 2.325 189 F HA -0.144 4.381 4.527 -0.004 0.000 0.299 189 F C 2.659 178.590 175.800 0.218 0.000 1.090 189 F CA 0.054 58.210 58.000 0.261 0.000 1.392 189 F CB -0.084 39.020 39.000 0.173 0.000 1.053 189 F HN 0.079 nan 8.300 nan 0.000 0.521 190 K N 2.012 122.521 120.400 0.182 0.000 1.965 190 K HA -0.239 4.078 4.320 -0.004 0.000 0.218 190 K C 2.021 178.761 176.600 0.235 0.000 1.048 190 K CA 1.825 58.170 56.287 0.098 0.000 0.960 190 K CB -0.677 31.599 32.500 -0.372 0.000 0.732 190 K HN 0.114 nan 8.250 nan 0.000 0.444 191 K N -0.281 120.220 120.400 0.168 0.000 2.049 191 K HA -0.233 4.085 4.320 -0.004 0.000 0.219 191 K C 2.119 178.903 176.600 0.307 0.000 1.056 191 K CA 2.412 58.812 56.287 0.188 0.000 0.946 191 K CB -0.655 31.921 32.500 0.127 0.000 0.723 191 K HN 0.341 nan 8.250 nan 0.000 0.453 192 W N 1.578 122.975 121.300 0.162 0.000 2.325 192 W HA -0.265 4.392 4.660 -0.004 0.000 0.299 192 W C 2.292 178.886 176.519 0.125 0.000 1.215 192 W CA 1.023 58.481 57.345 0.188 0.000 1.244 192 W CB -1.223 28.433 29.460 0.326 0.000 1.140 192 W HN 0.391 nan 8.180 nan 0.000 0.523 193 C N 1.159 120.695 119.300 0.394 0.000 2.413 193 C HA -0.246 4.211 4.460 -0.004 0.000 0.277 193 C C 2.448 177.567 174.990 0.215 0.000 1.228 193 C CA 2.065 61.231 59.018 0.246 0.000 1.731 193 C CB -1.363 26.619 27.740 0.404 0.000 2.042 193 C HN 0.264 nan 8.230 nan 0.000 0.468 194 D N 0.233 120.786 120.400 0.255 0.000 2.203 194 D HA -0.145 4.493 4.640 -0.004 0.000 0.199 194 D C 2.081 178.462 176.300 0.136 0.000 0.997 194 D CA 1.496 55.617 54.000 0.203 0.000 0.863 194 D CB -0.482 40.426 40.800 0.182 0.000 0.928 194 D HN 0.720 nan 8.370 nan 0.000 0.458 195 E N -0.977 119.300 120.200 0.128 0.000 2.102 195 E HA -0.102 4.245 4.350 -0.004 0.000 0.190 195 E C 1.867 178.485 176.600 0.029 0.000 0.971 195 E CA 0.102 56.542 56.400 0.068 0.000 0.821 195 E CB -0.136 29.619 29.700 0.092 0.000 0.777 195 E HN 0.256 nan 8.360 nan 0.000 0.460 196 Y N 0.617 120.777 120.300 -0.233 0.000 2.181 196 Y HA -0.162 4.386 4.550 -0.004 0.000 0.288 196 Y C 1.168 176.786 175.900 -0.470 0.000 1.146 196 Y CA 1.367 59.113 58.100 -0.590 0.000 1.164 196 Y CB -0.097 37.372 38.460 -1.651 0.000 0.982 196 Y HN -0.075 nan 8.280 nan 0.000 0.515 197 F N -0.972 118.787 119.950 -0.318 0.000 2.701 197 F HA 0.083 4.607 4.527 -0.004 0.000 0.295 197 F C -0.216 175.367 175.800 -0.361 0.000 1.165 197 F CA -0.502 57.073 58.000 -0.709 0.000 1.399 197 F CB -0.605 37.981 39.000 -0.689 0.000 0.996 197 F HN -0.093 nan 8.300 nan 0.000 0.513 198 Y N 1.826 122.048 120.300 -0.129 0.000 2.359 198 Y HA 0.377 4.924 4.550 -0.004 0.000 0.334 198 Y C 0.048 175.822 175.900 -0.210 0.000 1.058 198 Y CA -1.100 56.919 58.100 -0.135 0.000 1.244 198 Y CB 0.301 38.678 38.460 -0.140 0.000 1.187 198 Y HN -0.006 nan 8.280 nan 0.000 0.510 199 I N 6.833 127.063 120.570 -0.567 0.000 2.304 199 I HA 0.098 4.266 4.170 -0.004 0.000 0.291 199 I C 1.066 176.671 176.117 -0.853 0.000 1.018 199 I CA -0.063 60.861 61.300 -0.628 0.000 1.260 199 I CB 1.323 39.093 38.000 -0.384 0.000 1.390 199 I HN 0.714 nan 8.210 nan 0.000 0.475 200 T N 3.520 117.590 114.554 -0.805 0.000 2.639 200 T HA -0.196 4.152 4.350 -0.004 0.000 0.261 200 T C 1.808 176.413 174.700 -0.159 0.000 1.053 200 T CA 2.200 64.112 62.100 -0.313 0.000 1.158 200 T CB -0.387 68.439 68.868 -0.069 0.000 0.863 200 T HN 0.826 nan 8.240 nan 0.000 0.413 201 H N 0.935 120.013 119.070 0.014 0.000 2.489 201 H HA 0.070 4.625 4.556 -0.003 0.000 0.295 201 H C 1.876 177.193 175.328 -0.017 0.000 1.082 201 H CA 1.014 57.085 56.048 0.038 0.000 1.295 201 H CB -0.063 29.756 29.762 0.095 0.000 1.380 201 H HN 0.059 nan 8.280 nan 0.000 0.548 202 R N 0.659 120.901 120.500 -0.429 0.000 2.362 202 R HA 0.128 4.466 4.340 -0.004 0.000 0.227 202 R C 0.213 176.352 176.300 -0.267 0.000 0.905 202 R CA 0.194 56.131 56.100 -0.272 0.000 1.067 202 R CB 0.165 30.278 30.300 -0.312 0.000 1.078 202 R HN 0.417 nan 8.270 nan 0.000 0.516 203 K N 1.492 121.659 120.400 -0.389 0.000 3.071 203 K HA -0.233 4.085 4.320 -0.004 0.000 0.265 203 K C -0.381 175.998 176.600 -0.368 0.000 1.060 203 K CA 1.409 57.501 56.287 -0.325 0.000 0.767 203 K CB -1.378 31.112 32.500 -0.017 0.000 1.241 203 K HN 0.612 nan 8.250 nan 0.000 0.486 204 E N -1.451 118.349 120.200 -0.667 0.000 2.423 204 E HA 0.376 4.724 4.350 -0.004 0.000 0.280 204 E C -0.414 175.957 176.600 -0.381 0.000 1.030 204 E CA -1.002 55.200 56.400 -0.330 0.000 0.812 204 E CB 1.200 30.809 29.700 -0.153 0.000 1.313 204 E HN 0.096 nan 8.360 nan 0.000 0.456 205 T N -1.416 113.077 114.554 -0.101 0.000 2.849 205 T HA 0.230 4.578 4.350 -0.004 0.000 0.284 205 T C 1.181 175.804 174.700 -0.129 0.000 1.004 205 T CA -0.161 61.894 62.100 -0.076 0.000 1.021 205 T CB 1.456 70.350 68.868 0.044 0.000 1.013 205 T HN 0.776 nan 8.240 nan 0.000 0.527 206 R N 1.067 121.453 120.500 -0.191 0.000 2.066 206 R HA 0.211 4.549 4.340 -0.004 0.000 0.232 206 R C 1.191 177.412 176.300 -0.131 0.000 1.131 206 R CA 0.947 56.931 56.100 -0.194 0.000 0.955 206 R CB -0.797 29.297 30.300 -0.343 0.000 0.851 206 R HN 0.702 nan 8.270 nan 0.000 0.432 207 G N 0.724 109.441 108.800 -0.138 0.000 3.252 207 G HA2 0.401 4.359 3.960 -0.004 0.000 0.181 207 G HA3 0.401 4.359 3.960 -0.004 0.000 0.181 207 G C 0.324 175.214 174.900 -0.016 0.000 1.187 207 G CA -0.326 44.716 45.100 -0.096 0.000 0.886 207 G HN 0.296 nan 8.290 nan 0.000 0.615 208 I N -1.752 118.805 120.570 -0.021 0.000 3.914 208 I HA 0.538 4.706 4.170 -0.004 0.000 0.333 208 I C 0.822 177.024 176.117 0.142 0.000 1.449 208 I CA 0.293 61.648 61.300 0.091 0.000 1.135 208 I CB -0.306 37.670 38.000 -0.041 0.000 1.073 208 I HN 1.067 nan 8.210 nan 0.000 0.401 209 G N 1.176 110.012 108.800 0.060 0.000 2.584 209 G HA2 0.110 4.068 3.960 -0.004 0.000 0.229 209 G HA3 0.110 4.068 3.960 -0.004 0.000 0.229 209 G C -0.049 174.890 174.900 0.064 0.000 1.320 209 G CA -0.173 45.027 45.100 0.166 0.000 0.891 209 G HN 1.023 nan 8.290 nan 0.000 0.573 210 G N -1.248 107.669 108.800 0.195 0.000 2.680 210 G HA2 0.628 4.586 3.960 -0.004 0.000 0.092 210 G HA3 0.628 4.586 3.960 -0.004 0.000 0.092 210 G C -0.316 174.735 174.900 0.251 0.000 1.097 210 G CA 0.488 45.587 45.100 -0.001 0.000 1.368 210 G HN 2.194 nan 8.290 nan 0.000 0.619 211 I N -1.906 118.809 120.570 0.242 0.000 2.569 211 I HA 0.906 5.073 4.170 -0.004 0.000 0.296 211 I C -1.570 174.707 176.117 0.267 0.000 1.028 211 I CA -1.101 60.401 61.300 0.338 0.000 1.082 211 I CB 2.340 40.601 38.000 0.436 0.000 1.264 211 I HN 0.371 nan 8.210 nan 0.000 0.429 212 F N 7.041 126.988 119.950 -0.006 0.000 2.588 212 F HA 0.817 5.342 4.527 -0.004 0.000 0.310 212 F C -1.660 173.667 175.800 -0.789 0.000 1.082 212 F CA -0.849 56.918 58.000 -0.388 0.000 0.929 212 F CB 2.181 40.931 39.000 -0.417 0.000 1.254 212 F HN 0.615 nan 8.300 nan 0.000 0.455 213 F N 2.697 121.386 119.950 -2.102 0.000 2.654 213 F HA 0.720 5.245 4.527 -0.003 0.000 0.308 213 F C -2.018 172.736 175.800 -1.743 0.000 1.108 213 F CA -0.674 56.017 58.000 -2.182 0.000 0.957 213 F CB 1.572 39.287 39.000 -2.141 0.000 1.309 213 F HN 0.433 nan 8.300 nan 0.000 0.446 214 D N 0.415 120.184 120.400 -1.051 0.000 2.652 214 D HA 0.320 4.958 4.640 -0.004 0.000 0.285 214 D C -0.853 175.557 176.300 0.184 0.000 1.173 214 D CA -0.009 53.777 54.000 -0.356 0.000 0.981 214 D CB 2.032 42.647 40.800 -0.309 0.000 1.440 214 D HN 0.719 nan 8.370 nan 0.000 0.485 215 D N -0.507 119.885 120.400 -0.013 0.000 2.983 215 D HA -0.289 4.349 4.640 -0.004 0.000 0.225 215 D C -0.618 175.822 176.300 0.232 0.000 1.174 215 D CA 0.786 54.686 54.000 -0.168 0.000 0.831 215 D CB -1.982 38.734 40.800 -0.141 0.000 1.104 215 D HN 0.262 nan 8.370 nan 0.000 0.421 216 Y N 1.622 122.149 120.300 0.379 0.000 2.535 216 Y HA 0.348 4.896 4.550 -0.004 0.000 0.349 216 Y C 0.377 176.575 175.900 0.497 0.000 0.992 216 Y CA -0.532 57.824 58.100 0.426 0.000 1.248 216 Y CB 0.529 39.298 38.460 0.514 0.000 1.124 216 Y HN -0.024 nan 8.280 nan 0.000 0.520 217 D N 1.552 121.956 120.400 0.007 0.000 2.740 217 D HA 0.063 4.701 4.640 -0.004 0.000 0.301 217 D C 0.565 176.692 176.300 -0.288 0.000 1.408 217 D CA -0.087 53.783 54.000 -0.217 0.000 0.808 217 D CB -0.103 40.236 40.800 -0.767 0.000 1.128 217 D HN 0.590 nan 8.370 nan 0.000 0.465 218 E N 0.055 119.990 120.200 -0.441 0.000 2.072 218 E HA 0.019 4.367 4.350 -0.004 0.000 0.190 218 E C 0.726 177.243 176.600 -0.138 0.000 0.982 218 E CA 0.789 57.005 56.400 -0.306 0.000 0.803 218 E CB 0.372 29.846 29.700 -0.376 0.000 0.755 218 E HN 0.075 nan 8.360 nan 0.000 0.453 219 R N 0.981 121.409 120.500 -0.121 0.000 2.700 219 R HA 0.167 4.505 4.340 -0.004 0.000 0.253 219 R C -0.611 175.805 176.300 0.193 0.000 1.091 219 R CA -0.713 55.413 56.100 0.044 0.000 1.104 219 R CB 0.303 30.631 30.300 0.047 0.000 1.202 219 R HN 0.041 nan 8.270 nan 0.000 0.532 220 D N 1.272 121.760 120.400 0.146 0.000 2.487 220 D HA -0.001 4.636 4.640 -0.004 0.000 0.243 220 D C -1.380 174.962 176.300 0.070 0.000 1.154 220 D CA -0.964 53.119 54.000 0.139 0.000 0.876 220 D CB 0.879 41.726 40.800 0.078 0.000 1.161 220 D HN 0.054 nan 8.370 nan 0.000 0.478 221 P HA -0.203 nan 4.420 nan 0.000 0.218 221 P C 1.054 178.273 177.300 -0.134 0.000 1.146 221 P CA 0.970 63.976 63.100 -0.156 0.000 0.813 221 P CB 0.153 31.619 31.700 -0.390 0.000 0.778 222 Q N 0.507 120.256 119.800 -0.085 0.000 2.224 222 Q HA -0.158 4.180 4.340 -0.004 0.000 0.203 222 Q C 1.978 177.947 176.000 -0.052 0.000 0.970 222 Q CA 1.570 57.335 55.803 -0.063 0.000 0.865 222 Q CB -0.717 27.997 28.738 -0.040 0.000 0.922 222 Q HN 0.325 nan 8.270 nan 0.000 0.445 223 E N -0.306 119.873 120.200 -0.034 0.000 2.031 223 E HA -0.160 4.188 4.350 -0.004 0.000 0.193 223 E C 2.006 178.547 176.600 -0.097 0.000 0.994 223 E CA 1.464 57.857 56.400 -0.012 0.000 0.800 223 E CB -0.192 29.529 29.700 0.034 0.000 0.752 223 E HN 0.442 nan 8.360 nan 0.000 0.447 224 I N 1.100 121.568 120.570 -0.170 0.000 2.202 224 I HA -0.267 3.900 4.170 -0.004 0.000 0.242 224 I C 2.511 178.383 176.117 -0.410 0.000 1.091 224 I CA 0.881 61.983 61.300 -0.331 0.000 1.368 224 I CB -0.331 37.340 38.000 -0.548 0.000 1.058 224 I HN 0.082 nan 8.210 nan 0.000 0.410 225 L N 0.623 121.631 121.223 -0.357 0.000 2.129 225 L HA -0.255 4.083 4.340 -0.004 0.000 0.212 225 L C 2.698 179.514 176.870 -0.089 0.000 1.087 225 L CA 1.356 56.111 54.840 -0.142 0.000 0.757 225 L CB -0.512 41.520 42.059 -0.044 0.000 0.896 225 L HN 0.217 nan 8.230 nan 0.000 0.434 226 K N -0.596 119.751 120.400 -0.088 0.000 2.025 226 K HA -0.167 4.151 4.320 -0.004 0.000 0.207 226 K C 2.024 178.565 176.600 -0.098 0.000 1.049 226 K CA 1.411 57.689 56.287 -0.015 0.000 0.933 226 K CB -0.379 32.185 32.500 0.106 0.000 0.714 226 K HN 0.296 nan 8.250 nan 0.000 0.438 227 M N 0.973 120.313 119.600 -0.433 0.000 2.082 227 M HA -0.210 4.268 4.480 -0.004 0.000 0.258 227 M C 2.074 178.191 176.300 -0.305 0.000 1.071 227 M CA 1.708 56.529 55.300 -0.797 0.000 1.103 227 M CB -0.208 31.887 32.600 -0.842 0.000 1.307 227 M HN -0.122 nan 8.290 nan 0.000 0.409 228 V N 0.748 120.519 119.914 -0.237 0.000 2.278 228 V HA -0.346 3.772 4.120 -0.004 0.000 0.251 228 V C 2.277 178.258 176.094 -0.188 0.000 1.062 228 V CA 2.540 64.699 62.300 -0.236 0.000 1.038 228 V CB -1.008 30.800 31.823 -0.026 0.000 0.646 228 V HN 0.615 nan 8.190 nan 0.000 0.447 229 E N -0.254 119.940 120.200 -0.009 0.000 2.110 229 E HA -0.247 4.101 4.350 -0.004 0.000 0.193 229 E C 1.774 178.404 176.600 0.050 0.000 0.988 229 E CA 1.511 57.959 56.400 0.081 0.000 0.804 229 E CB -0.051 29.669 29.700 0.034 0.000 0.745 229 E HN 0.678 nan 8.360 nan 0.000 0.458 230 D N -0.128 120.284 120.400 0.021 0.000 2.277 230 D HA -0.088 4.550 4.640 -0.004 0.000 0.208 230 D C 1.941 178.219 176.300 -0.036 0.000 0.962 230 D CA 0.357 54.375 54.000 0.031 0.000 0.865 230 D CB -0.340 40.532 40.800 0.120 0.000 0.939 230 D HN 0.266 nan 8.370 nan 0.000 0.510 231 C N 0.496 119.725 119.300 -0.118 0.000 2.455 231 C HA -0.122 4.335 4.460 -0.004 0.000 0.281 231 C C 2.508 177.380 174.990 -0.196 0.000 1.237 231 C CA 0.173 59.079 59.018 -0.187 0.000 1.726 231 C CB -1.352 26.199 27.740 -0.316 0.000 2.068 231 C HN 0.267 nan 8.230 nan 0.000 0.466 232 F N 1.155 120.880 119.950 -0.375 0.000 2.079 232 F HA -0.299 4.225 4.527 -0.004 0.000 0.296 232 F C 2.032 177.805 175.800 -0.045 0.000 1.084 232 F CA 2.070 59.959 58.000 -0.185 0.000 1.236 232 F CB -0.304 38.570 39.000 -0.210 0.000 0.984 232 F HN 0.361 nan 8.300 nan 0.000 0.488 233 D N -0.436 120.037 120.400 0.123 0.000 2.349 233 D HA 0.054 4.692 4.640 -0.004 0.000 0.224 233 D C 1.885 178.178 176.300 -0.012 0.000 1.029 233 D CA 0.810 54.850 54.000 0.067 0.000 0.879 233 D CB -0.165 40.654 40.800 0.033 0.000 0.906 233 D HN 0.294 nan 8.370 nan 0.000 0.528 234 A N -0.115 122.626 122.820 -0.132 0.000 2.067 234 A HA -0.058 4.260 4.320 -0.004 0.000 0.217 234 A C 1.788 179.272 177.584 -0.166 0.000 1.156 234 A CA 0.278 52.108 52.037 -0.344 0.000 0.683 234 A CB -0.465 17.940 19.000 -0.992 0.000 0.808 234 A HN 0.209 nan 8.150 nan 0.000 0.455 235 F N 0.211 120.118 119.950 -0.072 0.000 2.037 235 F HA -0.049 4.476 4.527 -0.003 0.000 0.291 235 F C 1.794 177.699 175.800 0.175 0.000 1.137 235 F CA 1.387 59.451 58.000 0.108 0.000 1.178 235 F CB -0.387 38.714 39.000 0.169 0.000 0.995 235 F HN 0.130 nan 8.300 nan 0.000 0.472 236 L N 1.036 122.319 121.223 0.099 0.000 2.013 236 L HA -0.156 4.182 4.340 -0.004 0.000 0.212 236 L C -0.596 176.257 176.870 -0.028 0.000 1.073 236 L CA 2.236 57.084 54.840 0.013 0.000 0.753 236 L CB -2.460 39.688 42.059 0.150 0.000 0.890 236 L HN 0.136 nan 8.230 nan 0.000 0.432 237 P HA -0.080 nan 4.420 nan 0.000 0.221 237 P C 1.731 179.025 177.300 -0.010 0.000 1.150 237 P CA 1.569 64.665 63.100 -0.005 0.000 0.800 237 P CB 0.001 31.698 31.700 -0.005 0.000 0.787 238 S N -2.345 113.344 115.700 -0.018 0.000 2.398 238 S HA -0.084 4.383 4.470 -0.004 0.000 0.220 238 S C 2.106 176.745 174.600 0.065 0.000 1.046 238 S CA 0.215 58.441 58.200 0.043 0.000 0.953 238 S CB -1.631 61.609 63.200 0.065 0.000 0.856 238 S HN -0.041 nan 8.310 nan 0.000 0.506 239 Y N 2.885 123.065 120.300 -0.200 0.000 2.114 239 Y HA 0.080 4.628 4.550 -0.003 0.000 0.284 239 Y C 2.190 178.021 175.900 -0.114 0.000 1.143 239 Y CA 1.345 59.301 58.100 -0.241 0.000 1.135 239 Y CB -0.658 37.318 38.460 -0.806 0.000 0.980 239 Y HN 0.188 nan 8.280 nan 0.000 0.499 240 L N -1.025 120.115 121.223 -0.138 0.000 1.990 240 L HA -0.331 4.007 4.340 -0.004 0.000 0.213 240 L C 2.280 179.087 176.870 -0.105 0.000 1.072 240 L CA 2.100 56.886 54.840 -0.090 0.000 0.755 240 L CB -1.423 40.645 42.059 0.014 0.000 0.889 240 L HN 0.225 nan 8.230 nan 0.000 0.432 241 T N 0.570 115.084 114.554 -0.067 0.000 2.624 241 T HA -0.258 4.090 4.350 -0.004 0.000 0.268 241 T C 1.878 176.530 174.700 -0.080 0.000 1.041 241 T CA 1.981 64.051 62.100 -0.051 0.000 1.159 241 T CB -0.372 68.487 68.868 -0.015 0.000 0.863 241 T HN 0.211 nan 8.240 nan 0.000 0.434 242 I N 0.453 120.965 120.570 -0.097 0.000 2.142 242 I HA -0.158 4.010 4.170 -0.004 0.000 0.240 242 I C 2.539 178.553 176.117 -0.172 0.000 1.078 242 I CA 0.994 62.232 61.300 -0.104 0.000 1.343 242 I CB -0.503 37.464 38.000 -0.056 0.000 1.046 242 I HN 0.089 nan 8.210 nan 0.000 0.405 243 V N 0.764 120.499 119.914 -0.298 0.000 2.343 243 V HA -0.302 3.815 4.120 -0.004 0.000 0.247 243 V C 2.446 178.433 176.094 -0.178 0.000 1.051 243 V CA 1.807 63.939 62.300 -0.280 0.000 1.036 243 V CB -0.722 30.867 31.823 -0.390 0.000 0.654 243 V HN 0.368 nan 8.190 nan 0.000 0.451 244 K N 0.349 120.663 120.400 -0.143 0.000 2.089 244 K HA -0.254 4.064 4.320 -0.004 0.000 0.210 244 K C 2.163 178.704 176.600 -0.097 0.000 1.048 244 K CA 2.198 58.425 56.287 -0.101 0.000 0.926 244 K CB -0.257 32.201 32.500 -0.069 0.000 0.714 244 K HN 0.616 nan 8.250 nan 0.000 0.448 245 R N -0.248 120.188 120.500 -0.106 0.000 2.297 245 R HA 0.099 4.437 4.340 -0.004 0.000 0.197 245 R C 1.422 177.631 176.300 -0.150 0.000 0.943 245 R CA 0.391 56.420 56.100 -0.117 0.000 1.038 245 R CB 0.221 30.451 30.300 -0.116 0.000 0.957 245 R HN -0.019 nan 8.270 nan 0.000 0.484 246 R N 1.460 121.881 120.500 -0.132 0.000 2.279 246 R HA 0.062 4.400 4.340 -0.004 0.000 0.195 246 R C 1.713 177.998 176.300 -0.025 0.000 0.905 246 R CA 0.751 56.791 56.100 -0.099 0.000 1.044 246 R CB -0.034 30.235 30.300 -0.050 0.000 1.056 246 R HN 0.375 nan 8.270 nan 0.000 0.535 247 K N 0.920 121.284 120.400 -0.061 0.000 2.211 247 K HA -0.075 4.243 4.320 -0.004 0.000 0.203 247 K C 0.212 176.810 176.600 -0.003 0.000 1.050 247 K CA 1.491 57.744 56.287 -0.056 0.000 0.945 247 K CB 0.089 32.507 32.500 -0.137 0.000 0.732 247 K HN 0.003 nan 8.250 nan 0.000 0.451 248 D N 0.900 121.293 120.400 -0.010 0.000 2.363 248 D HA 0.106 4.744 4.640 -0.004 0.000 0.214 248 D C 0.176 176.492 176.300 0.027 0.000 1.093 248 D CA 0.028 54.034 54.000 0.010 0.000 0.837 248 D CB 0.172 40.961 40.800 -0.019 0.000 0.948 248 D HN 0.259 nan 8.370 nan 0.000 0.507 249 M N 2.916 122.537 119.600 0.035 0.000 2.303 249 M HA 0.101 4.579 4.480 -0.004 0.000 0.350 249 M C -2.175 174.231 176.300 0.177 0.000 1.518 249 M CA -0.936 54.383 55.300 0.032 0.000 1.070 249 M CB 0.174 32.727 32.600 -0.078 0.000 1.910 249 M HN -0.268 nan 8.290 nan 0.000 0.458 250 P HA 0.106 nan 4.420 nan 0.000 0.272 250 P C -1.697 175.734 177.300 0.219 0.000 1.223 250 P CA 0.150 63.294 63.100 0.073 0.000 0.784 250 P CB 0.238 31.921 31.700 -0.028 0.000 0.923 251 Y N -2.136 118.214 120.300 0.084 0.000 2.562 251 Y HA 0.677 5.225 4.550 -0.004 0.000 0.345 251 Y C -0.150 175.763 175.900 0.022 0.000 1.045 251 Y CA -1.175 56.967 58.100 0.071 0.000 1.028 251 Y CB 0.725 39.183 38.460 -0.004 0.000 1.297 251 Y HN 0.448 nan 8.280 nan 0.000 0.463 252 T N -1.272 113.363 114.554 0.135 0.000 2.936 252 T HA 0.348 4.696 4.350 -0.004 0.000 0.282 252 T C 0.659 175.438 174.700 0.132 0.000 1.003 252 T CA -0.982 61.155 62.100 0.061 0.000 1.005 252 T CB 1.488 70.388 68.868 0.052 0.000 1.097 252 T HN 0.728 nan 8.240 nan 0.000 0.532 253 K N 0.607 121.055 120.400 0.080 0.000 2.173 253 K HA -0.180 4.138 4.320 -0.004 0.000 0.207 253 K C 1.805 178.474 176.600 0.114 0.000 1.046 253 K CA 1.787 58.129 56.287 0.091 0.000 0.929 253 K CB -0.230 32.302 32.500 0.054 0.000 0.720 253 K HN 0.680 nan 8.250 nan 0.000 0.453 254 E N 0.656 120.928 120.200 0.120 0.000 2.170 254 E HA -0.064 4.284 4.350 -0.004 0.000 0.191 254 E C 1.776 178.509 176.600 0.221 0.000 0.981 254 E CA 0.682 57.168 56.400 0.143 0.000 0.830 254 E CB 0.038 29.808 29.700 0.116 0.000 0.775 254 E HN 0.383 nan 8.360 nan 0.000 0.470 255 E N 0.746 121.081 120.200 0.225 0.000 2.152 255 E HA -0.152 4.196 4.350 -0.004 0.000 0.192 255 E C 1.944 178.699 176.600 0.259 0.000 0.983 255 E CA 0.774 57.370 56.400 0.327 0.000 0.818 255 E CB -0.030 29.710 29.700 0.067 0.000 0.758 255 E HN 0.329 nan 8.360 nan 0.000 0.467 256 Q N 0.752 120.656 119.800 0.172 0.000 2.119 256 Q HA -0.203 4.135 4.340 -0.004 0.000 0.201 256 Q C 2.193 178.218 176.000 0.043 0.000 0.972 256 Q CA 1.166 57.012 55.803 0.071 0.000 0.847 256 Q CB -0.129 28.664 28.738 0.091 0.000 0.903 256 Q HN 0.267 nan 8.270 nan 0.000 0.433 257 Q N 0.333 120.184 119.800 0.085 0.000 2.096 257 Q HA -0.203 4.135 4.340 -0.004 0.000 0.204 257 Q C 1.754 177.779 176.000 0.041 0.000 0.982 257 Q CA 1.316 57.148 55.803 0.048 0.000 0.850 257 Q CB -0.195 28.596 28.738 0.088 0.000 0.901 257 Q HN 0.614 nan 8.270 nan 0.000 0.422 258 W N 1.061 122.315 121.300 -0.078 0.000 2.381 258 W HA -0.201 4.457 4.660 -0.003 0.000 0.301 258 W C 1.933 178.332 176.519 -0.201 0.000 1.205 258 W CA 1.484 58.736 57.345 -0.155 0.000 1.285 258 W CB -0.126 29.280 29.460 -0.091 0.000 1.133 258 W HN 0.331 nan 8.180 nan 0.000 0.521 259 Q N 0.691 120.377 119.800 -0.189 0.000 2.096 259 Q HA -0.210 4.128 4.340 -0.004 0.000 0.204 259 Q C 2.321 178.105 176.000 -0.361 0.000 0.982 259 Q CA 2.189 57.811 55.803 -0.303 0.000 0.850 259 Q CB -0.393 28.259 28.738 -0.143 0.000 0.901 259 Q HN 0.262 nan 8.270 nan 0.000 0.422 260 A N 0.776 123.426 122.820 -0.284 0.000 1.873 260 A HA -0.162 4.156 4.320 -0.004 0.000 0.215 260 A C 2.005 179.310 177.584 -0.465 0.000 1.186 260 A CA 1.226 53.080 52.037 -0.305 0.000 0.616 260 A CB -0.659 18.215 19.000 -0.209 0.000 0.823 260 A HN 0.450 nan 8.150 nan 0.000 0.442 261 I N -0.781 119.488 120.570 -0.501 0.000 2.163 261 I HA -0.287 3.881 4.170 -0.004 0.000 0.243 261 I C 2.634 178.333 176.117 -0.697 0.000 1.085 261 I CA 1.245 62.171 61.300 -0.624 0.000 1.347 261 I CB -0.248 37.373 38.000 -0.631 0.000 1.044 261 I HN 0.183 nan 8.210 nan 0.000 0.408 262 R N 0.433 120.450 120.500 -0.805 0.000 2.120 262 R HA -0.126 4.212 4.340 -0.004 0.000 0.234 262 R C 2.251 178.299 176.300 -0.419 0.000 1.123 262 R CA 1.087 56.789 56.100 -0.664 0.000 0.975 262 R CB -0.820 29.038 30.300 -0.736 0.000 0.866 262 R HN 0.271 nan 8.270 nan 0.000 0.446 263 R N -0.300 119.939 120.500 -0.435 0.000 2.075 263 R HA -0.005 4.333 4.340 -0.004 0.000 0.232 263 R C 2.262 178.359 176.300 -0.340 0.000 1.126 263 R CA 1.524 57.410 56.100 -0.356 0.000 0.963 263 R CB -1.041 29.028 30.300 -0.385 0.000 0.858 263 R HN 0.388 nan 8.270 nan 0.000 0.435 264 G N 0.438 108.859 108.800 -0.632 0.000 2.469 264 G HA2 -0.285 3.673 3.960 -0.004 0.000 0.220 264 G HA3 -0.285 3.673 3.960 -0.004 0.000 0.220 264 G C 1.379 176.173 174.900 -0.176 0.000 1.136 264 G CA 0.582 45.136 45.100 -0.909 0.000 0.759 264 G HN 0.153 nan 8.290 nan 0.000 0.562 265 R N -0.800 119.595 120.500 -0.175 0.000 2.092 265 R HA -0.014 4.324 4.340 -0.004 0.000 0.231 265 R C 2.147 178.488 176.300 0.068 0.000 1.119 265 R CA 0.819 56.903 56.100 -0.026 0.000 0.970 265 R CB -0.966 29.249 30.300 -0.142 0.000 0.864 265 R HN 0.544 nan 8.270 nan 0.000 0.440 266 Y N 0.977 121.228 120.300 -0.081 0.000 2.145 266 Y HA -0.201 4.347 4.550 -0.003 0.000 0.286 266 Y C 2.342 178.301 175.900 0.099 0.000 1.145 266 Y CA 1.365 59.453 58.100 -0.020 0.000 1.148 266 Y CB -0.194 38.220 38.460 -0.077 0.000 0.981 266 Y HN -0.260 nan 8.280 nan 0.000 0.507 267 V N 0.210 120.285 119.914 0.270 0.000 2.490 267 V HA -0.293 3.825 4.120 -0.004 0.000 0.250 267 V C 2.071 178.312 176.094 0.246 0.000 1.061 267 V CA 2.215 64.677 62.300 0.270 0.000 1.064 267 V CB -0.508 31.517 31.823 0.338 0.000 0.670 267 V HN 0.417 nan 8.190 nan 0.000 0.461 268 E N -0.913 119.464 120.200 0.296 0.000 2.106 268 E HA -0.213 4.135 4.350 -0.004 0.000 0.192 268 E C 1.964 178.718 176.600 0.257 0.000 0.984 268 E CA 1.349 57.923 56.400 0.290 0.000 0.806 268 E CB -0.152 29.778 29.700 0.384 0.000 0.750 268 E HN 0.636 nan 8.360 nan 0.000 0.458 269 F N 1.985 121.980 119.950 0.075 0.000 2.060 269 F HA -0.187 4.339 4.527 -0.002 0.000 0.295 269 F C 1.893 177.706 175.800 0.021 0.000 1.120 269 F CA 1.494 59.540 58.000 0.076 0.000 1.205 269 F CB -0.167 38.757 39.000 -0.126 0.000 0.986 269 F HN -0.063 nan 8.300 nan 0.000 0.470 270 N N 0.484 119.263 118.700 0.130 0.000 2.192 270 N HA -0.168 4.569 4.740 -0.004 0.000 0.188 270 N C 1.744 177.233 175.510 -0.035 0.000 1.013 270 N CA 1.550 54.636 53.050 0.061 0.000 0.863 270 N CB -0.434 38.112 38.487 0.099 0.000 0.990 270 N HN 0.357 nan 8.380 nan 0.000 0.430 271 L N -0.838 120.361 121.223 -0.040 0.000 2.477 271 L HA 0.205 4.543 4.340 -0.004 0.000 0.220 271 L C 1.328 178.086 176.870 -0.187 0.000 1.106 271 L CA 0.336 55.129 54.840 -0.078 0.000 0.851 271 L CB 0.131 42.170 42.059 -0.033 0.000 0.994 271 L HN 0.112 nan 8.230 nan 0.000 0.462 272 I N -2.383 118.004 120.570 -0.304 0.000 3.345 272 I HA -0.084 4.084 4.170 -0.004 0.000 0.258 272 I C 1.512 177.169 176.117 -0.766 0.000 1.134 272 I CA 0.467 61.423 61.300 -0.573 0.000 1.457 272 I CB 0.158 37.717 38.000 -0.735 0.000 1.425 272 I HN -0.028 nan 8.210 nan 0.000 0.461 273 Y N 0.345 120.324 120.300 -0.536 0.000 2.478 273 Y HA 0.137 4.685 4.550 -0.003 0.000 0.261 273 Y C 0.484 175.912 175.900 -0.787 0.000 1.127 273 Y CA -0.542 57.110 58.100 -0.746 0.000 1.288 273 Y CB -0.130 37.627 38.460 -1.172 0.000 1.084 273 Y HN 0.063 nan 8.280 nan 0.000 0.530 274 D N 0.215 120.294 120.400 -0.535 0.000 2.316 274 D HA 0.165 4.803 4.640 -0.004 0.000 0.245 274 D C 1.115 177.438 176.300 0.038 0.000 1.171 274 D CA -0.105 53.778 54.000 -0.194 0.000 0.856 274 D CB 0.787 41.612 40.800 0.041 0.000 1.090 274 D HN -0.007 nan 8.370 nan 0.000 0.476 275 R N 2.546 123.162 120.500 0.193 0.000 2.081 275 R HA -0.069 4.269 4.340 -0.004 0.000 0.235 275 R C 2.070 178.487 176.300 0.195 0.000 1.131 275 R CA 1.308 57.508 56.100 0.166 0.000 0.960 275 R CB -0.219 30.195 30.300 0.190 0.000 0.856 275 R HN 0.614 nan 8.270 nan 0.000 0.436 276 G N -0.196 108.745 108.800 0.234 0.000 2.422 276 G HA2 -0.227 3.731 3.960 -0.004 0.000 0.218 276 G HA3 -0.227 3.731 3.960 -0.004 0.000 0.218 276 G C 1.323 176.370 174.900 0.245 0.000 1.146 276 G CA 1.147 46.406 45.100 0.265 0.000 0.769 276 G HN 0.261 nan 8.290 nan 0.000 0.547 277 T N 1.063 115.718 114.554 0.169 0.000 2.708 277 T HA -0.132 4.216 4.350 -0.004 0.000 0.266 277 T C 2.490 177.229 174.700 0.065 0.000 1.037 277 T CA 1.664 63.826 62.100 0.103 0.000 1.146 277 T CB -0.234 68.672 68.868 0.064 0.000 0.865 277 T HN 0.409 nan 8.240 nan 0.000 0.435 278 Q N 0.086 119.922 119.800 0.059 0.000 2.084 278 Q HA -0.034 4.304 4.340 -0.004 0.000 0.202 278 Q C 2.029 178.057 176.000 0.046 0.000 0.978 278 Q CA 1.322 57.137 55.803 0.020 0.000 0.844 278 Q CB -0.423 28.316 28.738 0.002 0.000 0.898 278 Q HN 0.492 nan 8.270 nan 0.000 0.426 279 F N 1.182 121.131 119.950 -0.001 0.000 2.095 279 F HA -0.138 4.387 4.527 -0.004 0.000 0.298 279 F C 2.018 177.829 175.800 0.019 0.000 1.104 279 F CA 1.821 59.828 58.000 0.010 0.000 1.232 279 F CB -0.727 38.309 39.000 0.059 0.000 0.987 279 F HN 0.037 nan 8.300 nan 0.000 0.475 280 G N 0.941 109.721 108.800 -0.034 0.000 2.433 280 G HA2 -0.214 3.744 3.960 -0.004 0.000 0.216 280 G HA3 -0.214 3.744 3.960 -0.004 0.000 0.216 280 G C 1.772 176.557 174.900 -0.193 0.000 1.186 280 G CA 1.070 46.091 45.100 -0.132 0.000 0.779 280 G HN 0.426 nan 8.290 nan 0.000 0.543 281 L N -0.232 120.919 121.223 -0.120 0.000 2.079 281 L HA -0.081 4.257 4.340 -0.004 0.000 0.210 281 L C 2.948 179.734 176.870 -0.139 0.000 1.081 281 L CA 1.261 56.035 54.840 -0.111 0.000 0.752 281 L CB -0.422 41.592 42.059 -0.075 0.000 0.896 281 L HN 0.210 nan 8.230 nan 0.000 0.433 282 R N -0.431 119.961 120.500 -0.180 0.000 2.300 282 R HA 0.024 4.362 4.340 -0.004 0.000 0.199 282 R C 0.739 176.900 176.300 -0.231 0.000 0.920 282 R CA 0.317 56.316 56.100 -0.169 0.000 1.046 282 R CB -0.011 30.216 30.300 -0.121 0.000 0.984 282 R HN 0.368 nan 8.270 nan 0.000 0.493 283 T N 0.189 114.525 114.554 -0.363 0.000 2.771 283 T HA 0.354 4.702 4.350 -0.004 0.000 0.291 283 T C -2.556 172.058 174.700 -0.144 0.000 0.954 283 T CA -2.276 59.627 62.100 -0.328 0.000 1.045 283 T CB 1.728 70.262 68.868 -0.557 0.000 0.917 283 T HN -0.201 nan 8.240 nan 0.000 0.484 284 P HA 0.288 nan 4.420 nan 0.000 0.269 284 P C 1.165 178.473 177.300 0.013 0.000 1.209 284 P CA 0.521 63.612 63.100 -0.016 0.000 0.776 284 P CB 0.186 31.894 31.700 0.014 0.000 0.876 285 G N 1.637 110.444 108.800 0.011 0.000 2.309 285 G HA2 -0.305 3.653 3.960 -0.004 0.000 0.286 285 G HA3 -0.305 3.653 3.960 -0.004 0.000 0.286 285 G C 0.584 175.518 174.900 0.057 0.000 1.002 285 G CA 0.405 45.526 45.100 0.036 0.000 0.786 285 G HN 0.656 nan 8.290 nan 0.000 0.511 286 S N -0.894 114.802 115.700 -0.007 0.000 2.560 286 S HA 0.346 4.814 4.470 -0.004 0.000 0.284 286 S C 0.970 175.435 174.600 -0.225 0.000 1.327 286 S CA -0.389 57.768 58.200 -0.072 0.000 1.055 286 S CB 0.444 63.575 63.200 -0.115 0.000 0.868 286 S HN 0.593 nan 8.310 nan 0.000 0.506 287 R N 3.757 123.922 120.500 -0.558 0.000 2.242 287 R HA 0.244 4.582 4.340 -0.004 0.000 0.334 287 R C 0.921 176.971 176.300 -0.418 0.000 1.071 287 R CA -0.290 55.440 56.100 -0.618 0.000 0.922 287 R CB 0.108 29.664 30.300 -1.240 0.000 1.023 287 R HN 0.565 nan 8.270 nan 0.000 0.458 288 V N 3.878 123.645 119.914 -0.245 0.000 2.270 288 V HA -0.212 3.906 4.120 -0.004 0.000 0.245 288 V C 1.850 177.856 176.094 -0.146 0.000 1.043 288 V CA 1.531 63.734 62.300 -0.163 0.000 1.014 288 V CB -0.346 31.412 31.823 -0.107 0.000 0.645 288 V HN 0.777 nan 8.190 nan 0.000 0.447 289 E N 0.332 120.449 120.200 -0.140 0.000 2.233 289 E HA -0.209 4.139 4.350 -0.004 0.000 0.199 289 E C 2.404 178.928 176.600 -0.126 0.000 1.004 289 E CA 1.641 57.977 56.400 -0.106 0.000 0.819 289 E CB -0.358 29.291 29.700 -0.085 0.000 0.738 289 E HN 0.557 nan 8.360 nan 0.000 0.478 290 S N 0.284 115.840 115.700 -0.240 0.000 2.387 290 S HA -0.036 4.431 4.470 -0.004 0.000 0.226 290 S C 2.049 176.575 174.600 -0.122 0.000 1.026 290 S CA 0.583 58.641 58.200 -0.237 0.000 0.972 290 S CB -0.014 62.876 63.200 -0.516 0.000 0.814 290 S HN 0.185 nan 8.310 nan 0.000 0.477 291 I N 0.482 120.978 120.570 -0.123 0.000 2.480 291 I HA 0.011 4.179 4.170 -0.004 0.000 0.251 291 I C 1.089 177.214 176.117 0.013 0.000 1.124 291 I CA 0.679 61.957 61.300 -0.037 0.000 1.444 291 I CB -0.070 37.902 38.000 -0.046 0.000 1.098 291 I HN 0.169 nan 8.210 nan 0.000 0.428 292 L N 0.992 122.213 121.223 -0.004 0.000 2.627 292 L HA 0.060 4.398 4.340 -0.004 0.000 0.232 292 L C 1.927 178.826 176.870 0.049 0.000 1.150 292 L CA 0.768 55.625 54.840 0.028 0.000 0.917 292 L CB -0.770 41.291 42.059 0.004 0.000 1.104 292 L HN 0.370 nan 8.230 nan 0.000 0.445 293 M N -1.995 117.633 119.600 0.046 0.000 2.460 293 M HA -0.052 4.426 4.480 -0.004 0.000 0.263 293 M C 2.011 178.382 176.300 0.119 0.000 1.071 293 M CA 1.772 57.113 55.300 0.069 0.000 1.096 293 M CB -1.320 31.317 32.600 0.062 0.000 1.408 293 M HN 0.201 nan 8.290 nan 0.000 0.463 294 S N 0.333 116.123 115.700 0.149 0.000 2.515 294 S HA 0.153 4.621 4.470 -0.004 0.000 0.231 294 S C 0.722 175.545 174.600 0.373 0.000 0.987 294 S CA -0.151 58.190 58.200 0.235 0.000 0.936 294 S CB -0.911 62.439 63.200 0.248 0.000 0.766 294 S HN 0.608 nan 8.310 nan 0.000 0.528 295 L N 3.173 124.538 121.223 0.237 0.000 2.349 295 L HA 0.430 4.768 4.340 -0.004 0.000 0.275 295 L C -2.133 174.770 176.870 0.054 0.000 1.115 295 L CA -2.421 52.522 54.840 0.172 0.000 0.820 295 L CB 0.392 42.517 42.059 0.110 0.000 1.135 295 L HN 0.055 nan 8.230 nan 0.000 0.445 296 P HA 0.011 nan 4.420 nan 0.000 0.272 296 P C 0.207 177.374 177.300 -0.222 0.000 1.240 296 P CA -0.338 62.508 63.100 -0.423 0.000 0.791 296 P CB 0.967 32.227 31.700 -0.733 0.000 0.978 297 E N 0.240 120.291 120.200 -0.247 0.000 2.110 297 E HA -0.168 4.180 4.350 -0.004 0.000 0.193 297 E C 0.113 176.343 176.600 -0.617 0.000 0.988 297 E CA 1.126 57.282 56.400 -0.407 0.000 0.804 297 E CB 0.061 29.486 29.700 -0.458 0.000 0.745 297 E HN 0.490 nan 8.360 nan 0.000 0.458 298 H N -1.327 117.679 119.070 -0.107 0.000 2.717 298 H HA 0.688 5.241 4.556 -0.004 0.000 0.366 298 H C -1.032 174.184 175.328 -0.188 0.000 1.132 298 H CA -0.393 55.591 56.048 -0.107 0.000 1.180 298 H CB 1.859 31.566 29.762 -0.091 0.000 1.678 298 H HN 0.145 nan 8.280 nan 0.000 0.537 299 A N 1.458 124.238 122.820 -0.068 0.000 2.587 299 A HA 0.717 5.035 4.320 -0.004 0.000 0.293 299 A C -0.948 176.430 177.584 -0.344 0.000 1.087 299 A CA -0.643 51.202 52.037 -0.320 0.000 0.692 299 A CB 1.810 20.532 19.000 -0.464 0.000 1.291 299 A HN 0.568 nan 8.150 nan 0.000 0.407 300 S N -0.063 115.284 115.700 -0.589 0.000 2.595 300 S HA 0.774 5.242 4.470 -0.004 0.000 0.281 300 S C -1.614 172.592 174.600 -0.658 0.000 1.117 300 S CA -0.466 57.506 58.200 -0.381 0.000 0.873 300 S CB 1.142 64.234 63.200 -0.180 0.000 1.108 300 S HN 0.608 nan 8.310 nan 0.000 0.477 301 W N 2.036 123.325 121.300 -0.019 0.000 2.587 301 W HA 0.463 5.122 4.660 -0.002 0.000 0.324 301 W C -1.779 174.757 176.519 0.028 0.000 1.008 301 W CA -0.594 56.747 57.345 -0.006 0.000 1.265 301 W CB 1.305 30.773 29.460 0.014 0.000 1.328 301 W HN 0.310 nan 8.180 nan 0.000 0.432 302 L N 3.705 125.024 121.223 0.159 0.000 2.282 302 L HA 0.251 4.588 4.340 -0.004 0.000 0.288 302 L C -0.002 177.008 176.870 0.233 0.000 1.033 302 L CA -0.850 54.102 54.840 0.186 0.000 0.807 302 L CB 0.321 42.465 42.059 0.142 0.000 1.209 302 L HN 0.216 nan 8.230 nan 0.000 0.423 303 Y N 4.537 124.922 120.300 0.143 0.000 2.632 303 Y HA -0.005 4.543 4.550 -0.004 0.000 0.329 303 Y C 1.083 177.061 175.900 0.129 0.000 1.174 303 Y CA 0.026 58.201 58.100 0.124 0.000 1.469 303 Y CB -0.021 38.496 38.460 0.096 0.000 1.242 303 Y HN 0.774 nan 8.280 nan 0.000 0.540 304 N N 3.767 122.095 118.700 -0.620 0.000 2.688 304 N HA -0.320 4.418 4.740 -0.004 0.000 0.258 304 N C -1.455 173.958 175.510 -0.161 0.000 1.016 304 N CA 1.352 54.123 53.050 -0.466 0.000 0.747 304 N CB -1.467 36.593 38.487 -0.713 0.000 0.895 304 N HN 0.898 nan 8.380 nan 0.000 0.543 305 H N 1.153 120.056 119.070 -0.278 0.000 2.489 305 H HA 0.466 5.020 4.556 -0.004 0.000 0.322 305 H C -0.599 174.484 175.328 -0.408 0.000 1.091 305 H CA -0.408 55.544 56.048 -0.159 0.000 1.291 305 H CB 0.620 30.363 29.762 -0.032 0.000 1.436 305 H HN 0.282 nan 8.280 nan 0.000 0.480 306 H N 5.898 124.817 119.070 -0.252 0.000 3.108 306 H HA 0.180 4.733 4.556 -0.004 0.000 0.329 306 H C -2.414 172.779 175.328 -0.225 0.000 0.978 306 H CA -1.666 54.324 56.048 -0.097 0.000 1.413 306 H CB 1.480 31.195 29.762 -0.079 0.000 1.670 306 H HN 0.710 nan 8.280 nan 0.000 0.512 307 P HA 0.156 nan 4.420 nan 0.000 0.271 307 P C -0.046 177.212 177.300 -0.070 0.000 1.216 307 P CA -0.444 62.589 63.100 -0.111 0.000 0.776 307 P CB 0.849 32.432 31.700 -0.195 0.000 0.881 308 A N 5.224 127.991 122.820 -0.087 0.000 2.511 308 A HA 0.324 4.642 4.320 -0.004 0.000 0.242 308 A C -1.968 175.585 177.584 -0.052 0.000 1.069 308 A CA -0.955 51.046 52.037 -0.060 0.000 0.763 308 A CB -1.317 17.649 19.000 -0.057 0.000 1.001 308 A HN 0.417 nan 8.150 nan 0.000 0.498 309 P HA 0.212 nan 4.420 nan 0.000 0.266 309 P C 1.237 178.518 177.300 -0.030 0.000 1.193 309 P CA 1.751 64.834 63.100 -0.028 0.000 0.770 309 P CB 0.544 32.231 31.700 -0.021 0.000 0.836 310 G N 1.127 109.911 108.800 -0.027 0.000 2.347 310 G HA2 -0.283 3.675 3.960 -0.004 0.000 0.247 310 G HA3 -0.283 3.675 3.960 -0.004 0.000 0.247 310 G C 0.508 175.390 174.900 -0.031 0.000 1.037 310 G CA 0.422 45.507 45.100 -0.024 0.000 0.622 310 G HN 0.870 nan 8.290 nan 0.000 0.521 311 S N 0.199 115.868 115.700 -0.052 0.000 2.572 311 S HA 0.433 4.901 4.470 -0.004 0.000 0.267 311 S C 1.342 175.896 174.600 -0.077 0.000 1.361 311 S CA 0.738 58.894 58.200 -0.073 0.000 1.009 311 S CB 1.036 64.160 63.200 -0.127 0.000 0.888 311 S HN 0.587 nan 8.310 nan 0.000 0.553 312 R N 0.864 121.330 120.500 -0.057 0.000 2.115 312 R HA -0.022 4.315 4.340 -0.004 0.000 0.226 312 R C 2.084 178.280 176.300 -0.172 0.000 1.100 312 R CA 1.419 57.504 56.100 -0.026 0.000 0.980 312 R CB -0.344 30.044 30.300 0.147 0.000 0.875 312 R HN 0.714 nan 8.270 nan 0.000 0.445 313 E N 0.971 120.914 120.200 -0.429 0.000 2.110 313 E HA -0.145 4.202 4.350 -0.004 0.000 0.193 313 E C 1.944 178.295 176.600 -0.416 0.000 0.988 313 E CA 1.452 57.292 56.400 -0.934 0.000 0.804 313 E CB -0.213 28.482 29.700 -1.675 0.000 0.745 313 E HN 0.357 nan 8.360 nan 0.000 0.458 314 A N 1.000 123.672 122.820 -0.247 0.000 1.902 314 A HA -0.243 4.075 4.320 -0.004 0.000 0.217 314 A C 2.044 179.613 177.584 -0.026 0.000 1.181 314 A CA 1.720 53.704 52.037 -0.089 0.000 0.623 314 A CB -0.443 18.518 19.000 -0.065 0.000 0.818 314 A HN 0.123 nan 8.150 nan 0.000 0.443 315 K N -0.881 119.498 120.400 -0.035 0.000 2.034 315 K HA -0.223 4.095 4.320 -0.004 0.000 0.214 315 K C 1.901 178.525 176.600 0.039 0.000 1.051 315 K CA 1.872 58.161 56.287 0.003 0.000 0.931 315 K CB -0.375 32.124 32.500 -0.001 0.000 0.715 315 K HN 0.379 nan 8.250 nan 0.000 0.446 316 L N 1.306 122.557 121.223 0.047 0.000 2.042 316 L HA -0.171 4.167 4.340 -0.004 0.000 0.210 316 L C 1.885 178.829 176.870 0.123 0.000 1.076 316 L CA 1.550 56.454 54.840 0.107 0.000 0.749 316 L CB -0.289 41.875 42.059 0.176 0.000 0.893 316 L HN 0.236 nan 8.230 nan 0.000 0.432 317 L N -0.863 120.437 121.223 0.129 0.000 2.127 317 L HA -0.225 4.113 4.340 -0.004 0.000 0.211 317 L C 2.474 179.396 176.870 0.086 0.000 1.089 317 L CA 1.393 56.305 54.840 0.120 0.000 0.757 317 L CB -0.795 41.340 42.059 0.127 0.000 0.899 317 L HN 0.412 nan 8.230 nan 0.000 0.434 318 E N -0.108 120.135 120.200 0.072 0.000 2.077 318 E HA -0.177 4.171 4.350 -0.004 0.000 0.193 318 E C 2.178 178.820 176.600 0.070 0.000 0.989 318 E CA 1.323 57.758 56.400 0.059 0.000 0.800 318 E CB 0.003 29.728 29.700 0.041 0.000 0.746 318 E HN 0.311 nan 8.360 nan 0.000 0.452 319 V N 1.188 121.159 119.914 0.094 0.000 3.129 319 V HA -0.126 3.992 4.120 -0.004 0.000 0.259 319 V C 2.331 178.512 176.094 0.145 0.000 1.116 319 V CA 1.759 64.137 62.300 0.129 0.000 1.127 319 V CB -0.352 31.596 31.823 0.208 0.000 0.742 319 V HN 0.430 nan 8.190 nan 0.000 0.474 320 T N -1.684 112.937 114.554 0.113 0.000 2.978 320 T HA -0.134 4.214 4.350 -0.004 0.000 0.262 320 T C 1.919 176.673 174.700 0.091 0.000 1.063 320 T CA 1.517 63.669 62.100 0.086 0.000 1.140 320 T CB -0.441 68.447 68.868 0.033 0.000 0.886 320 T HN 0.586 nan 8.240 nan 0.000 0.470 321 T N -0.726 113.881 114.554 0.089 0.000 2.894 321 T HA 0.157 4.505 4.350 -0.004 0.000 0.258 321 T C 1.013 175.787 174.700 0.123 0.000 1.043 321 T CA 0.361 62.522 62.100 0.101 0.000 1.141 321 T CB -0.171 68.743 68.868 0.077 0.000 0.873 321 T HN 0.276 nan 8.240 nan 0.000 0.449 322 K N 2.754 123.210 120.400 0.093 0.000 2.478 322 K HA 0.377 4.695 4.320 -0.004 0.000 0.236 322 K C -3.012 173.634 176.600 0.076 0.000 1.021 322 K CA -2.582 53.750 56.287 0.074 0.000 1.010 322 K CB 1.229 33.755 32.500 0.042 0.000 1.331 322 K HN 0.136 nan 8.250 nan 0.000 0.470 323 P HA -0.078 nan 4.420 nan 0.000 0.262 323 P C -0.672 176.661 177.300 0.055 0.000 1.182 323 P CA 0.373 63.550 63.100 0.130 0.000 0.761 323 P CB 0.496 32.287 31.700 0.152 0.000 0.795 324 R N 1.790 122.292 120.500 0.003 0.000 2.944 324 R HA 0.649 4.987 4.340 -0.004 0.000 0.233 324 R C -0.216 175.902 176.300 -0.303 0.000 1.346 324 R CA -0.994 54.989 56.100 -0.194 0.000 1.082 324 R CB 0.852 30.937 30.300 -0.360 0.000 1.434 324 R HN 0.211 nan 8.270 nan 0.000 0.510 325 E N -0.706 119.241 120.200 -0.421 0.000 2.227 325 E HA 0.145 4.493 4.350 -0.004 0.000 0.268 325 E C -0.493 175.687 176.600 -0.700 0.000 0.990 325 E CA -0.339 55.858 56.400 -0.338 0.000 0.856 325 E CB 1.303 30.939 29.700 -0.106 0.000 1.159 325 E HN 0.688 nan 8.360 nan 0.000 0.401 326 W N 0.126 121.405 121.300 -0.036 0.000 2.661 326 W HA 0.248 4.906 4.660 -0.004 0.000 0.288 326 W C 0.329 176.887 176.519 0.065 0.000 1.014 326 W CA 0.058 57.383 57.345 -0.033 0.000 1.396 326 W CB 1.064 30.370 29.460 -0.257 0.000 0.963 326 W HN 0.193 nan 8.180 nan 0.000 0.584 327 V N 0.940 121.013 119.914 0.264 0.000 3.126 327 V HA 0.479 4.597 4.120 -0.004 0.000 0.314 327 V C -0.085 176.086 176.094 0.129 0.000 1.138 327 V CA -1.041 61.388 62.300 0.215 0.000 1.034 327 V CB 1.842 33.790 31.823 0.208 0.000 1.075 327 V HN -0.365 nan 8.190 nan 0.000 0.442 328 K N 0.000 120.459 120.400 0.098 0.000 2.780 328 K HA 0.000 4.318 4.320 -0.004 0.000 0.191 328 K CA 0.000 56.328 56.287 0.068 0.000 0.838 328 K CB 0.000 32.531 32.500 0.052 0.000 1.064 328 K HN 0.000 nan 8.250 nan 0.000 0.543