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 2ql6_1_L DATA FIRST_RESID 2 DATA SEQUENCE KTFIIGISGV TNSGKTTLAK NLQKHLPNCS VISQDDFFKP ESEIETDKNG DATA SEQUENCE FLQYDVLEAL NXEKXXSAIS CWXESARHXX XXXXXXXXXX IPILIIEGFL DATA SEQUENCE LFNYKPLDTI WNRSYFLTIP YEECKRRRST RVYQPPDSPG YFDGHVWPXY DATA SEQUENCE LKYRQEXQDI TWEVVYLDGT KSEEDLFLQV YEDLIQELAK Q 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 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.656 176.600 0.093 0.000 0.988 2 K CA 0.000 56.319 56.287 0.054 0.000 0.838 2 K CB 0.000 32.503 32.500 0.004 0.000 1.064 3 T N -1.514 113.127 114.554 0.146 0.000 2.900 3 T HA 0.665 5.015 4.350 0.001 0.000 0.295 3 T C -1.162 173.733 174.700 0.324 0.000 1.044 3 T CA -0.626 61.633 62.100 0.265 0.000 0.995 3 T CB 1.901 70.958 68.868 0.314 0.000 1.072 3 T HN 0.057 nan 8.240 nan 0.000 0.473 4 F N 2.878 122.956 119.950 0.214 0.000 2.402 4 F HA 0.622 5.150 4.527 0.001 0.000 0.355 4 F C -0.839 175.043 175.800 0.138 0.000 1.123 4 F CA -1.362 56.730 58.000 0.153 0.000 1.021 4 F CB 0.953 40.034 39.000 0.134 0.000 1.160 4 F HN 0.458 nan 8.300 nan 0.000 0.451 5 I N 7.562 128.029 120.570 -0.171 0.000 2.354 5 I HA 0.379 4.550 4.170 0.001 0.000 0.292 5 I C -0.276 175.839 176.117 -0.004 0.000 0.989 5 I CA -0.674 60.588 61.300 -0.063 0.000 1.188 5 I CB 1.338 39.299 38.000 -0.065 0.000 1.342 5 I HN 0.471 nan 8.210 nan 0.000 0.457 6 I N 4.761 125.425 120.570 0.156 0.000 2.433 6 I HA 0.554 4.725 4.170 0.001 0.000 0.292 6 I C 0.496 176.757 176.117 0.240 0.000 1.001 6 I CA -0.431 61.005 61.300 0.226 0.000 1.119 6 I CB 2.255 40.443 38.000 0.314 0.000 1.289 6 I HN 0.635 nan 8.210 nan 0.000 0.438 7 G N 6.798 115.623 108.800 0.041 0.000 2.416 7 G HA2 0.768 4.729 3.960 0.001 0.000 0.324 7 G HA3 0.768 4.729 3.960 0.001 0.000 0.324 7 G C -0.825 174.081 174.900 0.011 0.000 1.194 7 G CA -0.375 44.553 45.100 -0.287 0.000 0.922 7 G HN 0.503 nan 8.290 nan 0.000 0.467 8 I N 2.089 122.664 120.570 0.008 0.000 2.448 8 I HA 0.336 4.507 4.170 0.001 0.000 0.281 8 I C 0.117 176.195 176.117 -0.066 0.000 1.027 8 I CA -0.349 60.999 61.300 0.081 0.000 1.111 8 I CB 1.725 39.780 38.000 0.092 0.000 1.236 8 I HN 0.451 nan 8.210 nan 0.000 0.452 9 S N 3.721 119.354 115.700 -0.113 0.000 2.751 9 S HA 1.019 5.489 4.470 0.001 0.000 0.310 9 S C -0.346 174.023 174.600 -0.386 0.000 1.128 9 S CA -0.146 57.910 58.200 -0.240 0.000 0.931 9 S CB 2.133 65.039 63.200 -0.490 0.000 1.177 9 S HN 0.936 nan 8.310 nan 0.000 0.530 10 G N -0.181 108.370 108.800 -0.414 0.000 2.353 10 G HA2 0.275 4.236 3.960 0.001 0.000 0.308 10 G HA3 0.275 4.236 3.960 0.001 0.000 0.308 10 G C -0.881 173.926 174.900 -0.154 0.000 1.418 10 G CA -0.205 44.460 45.100 -0.726 0.000 0.966 10 G HN 1.035 nan 8.290 nan 0.000 0.638 11 V N -0.051 119.744 119.914 -0.199 0.000 3.332 11 V HA 0.492 4.612 4.120 0.001 0.000 0.305 11 V C 1.559 177.646 176.094 -0.012 0.000 1.114 11 V CA 1.141 63.324 62.300 -0.194 0.000 1.194 11 V CB 1.371 32.748 31.823 -0.743 0.000 1.027 11 V HN 1.519 nan 8.190 nan 0.000 0.492 12 T N 4.043 118.639 114.554 0.070 0.000 2.946 12 T HA 0.067 4.417 4.350 0.001 0.000 0.311 12 T C 0.747 175.497 174.700 0.083 0.000 1.063 12 T CA 1.125 63.276 62.100 0.086 0.000 1.139 12 T CB -0.766 68.152 68.868 0.084 0.000 0.994 12 T HN 1.096 nan 8.240 nan 0.000 0.547 13 N N 1.488 120.231 118.700 0.072 0.000 2.714 13 N HA -0.207 4.533 4.740 0.001 0.000 0.250 13 N C 0.991 176.516 175.510 0.025 0.000 1.117 13 N CA 1.058 54.137 53.050 0.049 0.000 0.719 13 N CB -1.340 37.180 38.487 0.054 0.000 1.081 13 N HN 0.659 nan 8.380 nan 0.000 0.557 14 S N -1.898 113.809 115.700 0.012 0.000 2.527 14 S HA 0.346 4.817 4.470 0.001 0.000 0.222 14 S C 1.557 176.157 174.600 0.001 0.000 0.985 14 S CA 0.546 58.744 58.200 -0.003 0.000 0.921 14 S CB 0.688 63.859 63.200 -0.049 0.000 0.772 14 S HN 1.058 nan 8.310 nan 0.000 0.529 15 G N 1.222 110.025 108.800 0.004 0.000 2.145 15 G HA2 -0.186 3.774 3.960 0.001 0.000 0.145 15 G HA3 -0.186 3.774 3.960 0.001 0.000 0.145 15 G C 0.605 175.510 174.900 0.008 0.000 1.017 15 G CA 0.122 45.226 45.100 0.006 0.000 0.682 15 G HN 0.445 nan 8.290 nan 0.000 0.504 16 K N -0.237 120.167 120.400 0.008 0.000 2.001 16 K HA -0.043 4.277 4.320 0.001 0.000 0.208 16 K C 2.556 179.170 176.600 0.024 0.000 1.048 16 K CA 1.807 58.102 56.287 0.014 0.000 0.932 16 K CB -0.334 32.176 32.500 0.016 0.000 0.715 16 K HN 0.275 nan 8.250 nan 0.000 0.437 17 T N 0.976 115.545 114.554 0.025 0.000 2.720 17 T HA -0.142 4.208 4.350 0.001 0.000 0.268 17 T C 1.948 176.653 174.700 0.009 0.000 1.037 17 T CA 1.896 64.009 62.100 0.021 0.000 1.144 17 T CB -0.383 68.494 68.868 0.015 0.000 0.864 17 T HN 0.292 nan 8.240 nan 0.000 0.444 18 T N 2.043 116.598 114.554 0.001 0.000 2.821 18 T HA -0.010 4.341 4.350 0.001 0.000 0.267 18 T C 1.851 176.547 174.700 -0.006 0.000 1.046 18 T CA 0.742 62.836 62.100 -0.011 0.000 1.139 18 T CB -0.366 68.494 68.868 -0.013 0.000 0.871 18 T HN 0.120 nan 8.240 nan 0.000 0.454 19 L N 1.389 122.623 121.223 0.018 0.000 2.072 19 L HA 0.229 4.570 4.340 0.001 0.000 0.205 19 L C 2.574 179.479 176.870 0.058 0.000 1.079 19 L CA 1.624 56.492 54.840 0.047 0.000 0.752 19 L CB -1.059 41.025 42.059 0.041 0.000 0.906 19 L HN 0.198 nan 8.230 nan 0.000 0.436 20 A N -0.598 122.249 122.820 0.044 0.000 1.902 20 A HA -0.171 4.149 4.320 0.001 0.000 0.217 20 A C 2.223 179.830 177.584 0.038 0.000 1.181 20 A CA 1.587 53.656 52.037 0.054 0.000 0.623 20 A CB -0.454 18.574 19.000 0.047 0.000 0.818 20 A HN 0.367 nan 8.150 nan 0.000 0.443 21 K N 0.327 120.730 120.400 0.006 0.000 2.057 21 K HA -0.069 4.252 4.320 0.001 0.000 0.206 21 K C 1.689 178.251 176.600 -0.063 0.000 1.050 21 K CA 1.200 57.473 56.287 -0.024 0.000 0.935 21 K CB -0.668 31.809 32.500 -0.039 0.000 0.715 21 K HN 0.475 nan 8.250 nan 0.000 0.439 22 N N 1.328 119.970 118.700 -0.096 0.000 2.043 22 N HA -0.125 4.616 4.740 0.001 0.000 0.193 22 N C 2.086 177.510 175.510 -0.144 0.000 1.037 22 N CA 1.060 53.955 53.050 -0.259 0.000 0.851 22 N CB -0.488 37.744 38.487 -0.425 0.000 1.027 22 N HN 0.110 nan 8.380 nan 0.000 0.422 23 L N 1.145 122.444 121.223 0.127 0.000 2.012 23 L HA -0.240 4.101 4.340 0.001 0.000 0.210 23 L C 2.717 179.702 176.870 0.191 0.000 1.073 23 L CA 1.337 56.372 54.840 0.325 0.000 0.748 23 L CB -0.619 41.611 42.059 0.286 0.000 0.891 23 L HN 0.240 nan 8.230 nan 0.000 0.431 24 Q N 0.779 120.637 119.800 0.097 0.000 2.062 24 Q HA -0.285 4.056 4.340 0.001 0.000 0.209 24 Q C 2.121 178.124 176.000 0.004 0.000 0.996 24 Q CA 2.142 57.980 55.803 0.058 0.000 0.859 24 Q CB -0.064 28.689 28.738 0.025 0.000 0.920 24 Q HN 0.345 nan 8.270 nan 0.000 0.415 25 K N -0.949 119.393 120.400 -0.096 0.000 2.032 25 K HA -0.187 4.133 4.320 0.001 0.000 0.209 25 K C 1.670 178.063 176.600 -0.345 0.000 1.048 25 K CA 1.775 57.900 56.287 -0.270 0.000 0.927 25 K CB -0.191 32.031 32.500 -0.464 0.000 0.712 25 K HN 0.525 nan 8.250 nan 0.000 0.441 26 H N -0.639 118.425 119.070 -0.010 0.000 2.529 26 H HA 0.233 4.790 4.556 0.001 0.000 0.277 26 H C -0.249 175.198 175.328 0.200 0.000 1.004 26 H CA -0.099 55.981 56.048 0.055 0.000 1.167 26 H CB 0.212 29.941 29.762 -0.055 0.000 1.445 26 H HN -0.058 nan 8.280 nan 0.000 0.554 27 L N 3.349 124.722 121.223 0.250 0.000 2.296 27 L HA 0.355 4.695 4.340 0.001 0.000 0.286 27 L C -2.178 174.790 176.870 0.165 0.000 1.023 27 L CA -2.179 52.815 54.840 0.256 0.000 0.812 27 L CB 1.700 43.910 42.059 0.253 0.000 1.223 27 L HN 0.012 nan 8.230 nan 0.000 0.421 28 P HA 0.083 nan 4.420 nan 0.000 0.279 28 P C -0.400 176.973 177.300 0.122 0.000 1.239 28 P CA -0.274 62.894 63.100 0.113 0.000 0.789 28 P CB 0.925 32.683 31.700 0.097 0.000 0.933 29 N N 0.006 118.775 118.700 0.116 0.000 2.714 29 N HA -0.181 4.559 4.740 0.001 0.000 0.253 29 N C -1.252 174.378 175.510 0.200 0.000 1.024 29 N CA 0.432 53.567 53.050 0.142 0.000 0.726 29 N CB -1.621 36.941 38.487 0.125 0.000 0.908 29 N HN 0.565 nan 8.380 nan 0.000 0.542 30 C N 0.992 120.401 119.300 0.182 0.000 2.441 30 C HA 0.823 5.283 4.460 0.001 0.000 0.318 30 C C 0.154 175.244 174.990 0.167 0.000 1.222 30 C CA -0.223 58.908 59.018 0.189 0.000 1.474 30 C CB 0.840 28.674 27.740 0.157 0.000 2.125 30 C HN 0.512 nan 8.230 nan 0.000 0.479 31 S N 2.905 118.699 115.700 0.157 0.000 2.648 31 S HA 0.849 5.319 4.470 0.001 0.000 0.305 31 S C -1.056 173.536 174.600 -0.013 0.000 1.094 31 S CA -0.606 57.654 58.200 0.100 0.000 0.983 31 S CB 1.853 65.167 63.200 0.189 0.000 1.101 31 S HN 0.728 nan 8.310 nan 0.000 0.514 32 V N 2.015 121.931 119.914 0.002 0.000 2.709 32 V HA 0.549 4.669 4.120 0.001 0.000 0.308 32 V C -0.983 175.117 176.094 0.010 0.000 1.062 32 V CA -0.550 61.747 62.300 -0.005 0.000 0.901 32 V CB 1.597 33.438 31.823 0.029 0.000 1.003 32 V HN 0.763 nan 8.190 nan 0.000 0.425 33 I N 2.671 123.244 120.570 0.005 0.000 2.436 33 I HA 0.495 4.666 4.170 0.001 0.000 0.289 33 I C -0.152 176.022 176.117 0.095 0.000 1.010 33 I CA -0.278 61.060 61.300 0.065 0.000 1.098 33 I CB 2.202 40.210 38.000 0.013 0.000 1.266 33 I HN 0.493 nan 8.210 nan 0.000 0.434 34 S N 4.192 119.989 115.700 0.161 0.000 2.451 34 S HA 0.171 4.641 4.470 0.001 0.000 0.301 34 S C 0.672 175.419 174.600 0.244 0.000 1.116 34 S CA -0.548 57.748 58.200 0.158 0.000 1.093 34 S CB 1.865 65.145 63.200 0.134 0.000 1.017 34 S HN 0.724 nan 8.310 nan 0.000 0.482 35 Q N 2.052 121.954 119.800 0.170 0.000 2.291 35 Q HA -0.151 4.190 4.340 0.001 0.000 0.205 35 Q C 0.470 176.587 176.000 0.195 0.000 0.970 35 Q CA 1.396 57.286 55.803 0.146 0.000 0.876 35 Q CB 0.048 28.799 28.738 0.020 0.000 0.935 35 Q HN 0.687 nan 8.270 nan 0.000 0.455 36 D N 0.657 121.199 120.400 0.237 0.000 2.312 36 D HA -0.115 4.526 4.640 0.001 0.000 0.211 36 D C 0.645 177.130 176.300 0.307 0.000 0.964 36 D CA 0.631 54.839 54.000 0.347 0.000 0.877 36 D CB 0.061 41.083 40.800 0.371 0.000 0.924 36 D HN 0.363 nan 8.370 nan 0.000 0.515 37 D N -0.108 120.392 120.400 0.167 0.000 2.363 37 D HA -0.042 4.599 4.640 0.001 0.000 0.220 37 D C 0.702 176.767 176.300 -0.392 0.000 0.994 37 D CA 0.308 54.239 54.000 -0.114 0.000 0.890 37 D CB -0.043 40.596 40.800 -0.269 0.000 0.906 37 D HN 0.286 nan 8.370 nan 0.000 0.530 38 F N -0.480 119.492 119.950 0.037 0.000 2.684 38 F HA 0.243 4.770 4.527 0.001 0.000 0.298 38 F C 0.349 176.142 175.800 -0.012 0.000 1.120 38 F CA -0.615 57.379 58.000 -0.010 0.000 1.332 38 F CB -0.112 38.837 39.000 -0.084 0.000 0.986 38 F HN -0.265 nan 8.300 nan 0.000 0.524 39 F N 1.791 121.841 119.950 0.168 0.000 2.456 39 F HA 0.192 4.719 4.527 0.001 0.000 0.358 39 F C 1.122 177.001 175.800 0.133 0.000 1.095 39 F CA -0.454 57.656 58.000 0.184 0.000 1.216 39 F CB 0.492 39.622 39.000 0.217 0.000 1.125 39 F HN -0.137 nan 8.300 nan 0.000 0.549 40 K N 5.306 125.900 120.400 0.322 0.000 2.336 40 K HA 0.090 4.410 4.320 0.001 0.000 0.262 40 K C -2.173 174.541 176.600 0.190 0.000 0.992 40 K CA -1.303 55.099 56.287 0.191 0.000 0.927 40 K CB -0.167 32.409 32.500 0.126 0.000 0.956 40 K HN 0.314 nan 8.250 nan 0.000 0.495 41 P HA -0.055 nan 4.420 nan 0.000 0.270 41 P C 0.158 177.513 177.300 0.092 0.000 1.223 41 P CA 0.150 63.312 63.100 0.102 0.000 0.785 41 P CB 0.705 32.444 31.700 0.066 0.000 0.923 42 E N 1.225 121.486 120.200 0.101 0.000 2.147 42 E HA -0.232 4.118 4.350 0.001 0.000 0.199 42 E C 1.680 178.304 176.600 0.039 0.000 1.005 42 E CA 2.078 58.537 56.400 0.099 0.000 0.810 42 E CB -0.209 29.547 29.700 0.094 0.000 0.736 42 E HN 0.534 nan 8.360 nan 0.000 0.460 43 S N -0.622 115.098 115.700 0.033 0.000 2.603 43 S HA -0.046 4.424 4.470 0.001 0.000 0.229 43 S C 1.305 175.912 174.600 0.011 0.000 0.972 43 S CA 0.594 58.806 58.200 0.019 0.000 0.935 43 S CB 0.106 63.318 63.200 0.020 0.000 0.769 43 S HN 0.269 nan 8.310 nan 0.000 0.536 44 E N -0.023 120.182 120.200 0.009 0.000 2.489 44 E HA 0.235 4.586 4.350 0.001 0.000 0.204 44 E C -0.245 176.339 176.600 -0.027 0.000 1.006 44 E CA -0.259 56.144 56.400 0.005 0.000 0.936 44 E CB 0.355 30.071 29.700 0.027 0.000 1.002 44 E HN 0.452 nan 8.360 nan 0.000 0.488 45 I N 1.979 122.502 120.570 -0.078 0.000 2.662 45 I HA 0.138 4.308 4.170 0.001 0.000 0.291 45 I C 0.583 176.637 176.117 -0.105 0.000 1.046 45 I CA 0.035 61.229 61.300 -0.177 0.000 1.361 45 I CB 0.634 38.363 38.000 -0.451 0.000 1.429 45 I HN -0.068 nan 8.210 nan 0.000 0.558 46 E N 1.944 122.090 120.200 -0.090 0.000 2.263 46 E HA 0.479 4.829 4.350 0.001 0.000 0.264 46 E C -0.527 176.062 176.600 -0.019 0.000 0.923 46 E CA -0.731 55.649 56.400 -0.034 0.000 0.802 46 E CB 2.131 31.829 29.700 -0.004 0.000 1.228 46 E HN 0.648 nan 8.360 nan 0.000 0.417 47 T N -0.716 113.842 114.554 0.006 0.000 2.797 47 T HA 0.286 4.637 4.350 0.001 0.000 0.279 47 T C -0.279 174.446 174.700 0.040 0.000 0.991 47 T CA -1.080 61.038 62.100 0.031 0.000 0.979 47 T CB 1.046 69.927 68.868 0.021 0.000 0.943 47 T HN 0.430 nan 8.240 nan 0.000 0.444 48 D N 2.678 123.123 120.400 0.076 0.000 2.414 48 D HA 0.221 4.862 4.640 0.001 0.000 0.251 48 D C 1.227 177.549 176.300 0.038 0.000 1.252 48 D CA -0.771 53.277 54.000 0.081 0.000 0.999 48 D CB 0.656 41.547 40.800 0.151 0.000 1.093 48 D HN 0.628 nan 8.370 nan 0.000 0.515 49 K N -0.512 119.911 120.400 0.038 0.000 2.107 49 K HA -0.185 4.136 4.320 0.001 0.000 0.211 49 K C 1.152 177.730 176.600 -0.038 0.000 1.049 49 K CA 1.698 57.990 56.287 0.009 0.000 0.927 49 K CB -0.372 32.143 32.500 0.025 0.000 0.714 49 K HN 0.397 nan 8.250 nan 0.000 0.452 50 N N 0.130 118.790 118.700 -0.067 0.000 2.370 50 N HA 0.026 4.766 4.740 0.001 0.000 0.198 50 N C 0.327 175.572 175.510 -0.441 0.000 1.156 50 N CA 0.878 53.792 53.050 -0.227 0.000 0.839 50 N CB 0.965 39.314 38.487 -0.229 0.000 0.989 50 N HN 0.392 nan 8.380 nan 0.000 0.468 51 G N 1.088 109.741 108.800 -0.246 0.000 2.289 51 G HA2 -0.274 3.686 3.960 0.001 0.000 0.280 51 G HA3 -0.274 3.686 3.960 0.001 0.000 0.280 51 G C -0.496 174.285 174.900 -0.198 0.000 1.089 51 G CA -0.352 44.625 45.100 -0.205 0.000 0.939 51 G HN 0.377 nan 8.290 nan 0.000 0.499 52 F N -0.312 119.673 119.950 0.058 0.000 2.427 52 F HA 0.488 5.016 4.527 0.001 0.000 0.348 52 F C 1.049 176.850 175.800 0.001 0.000 1.125 52 F CA -1.311 56.746 58.000 0.094 0.000 0.989 52 F CB 1.338 40.379 39.000 0.068 0.000 1.165 52 F HN -0.042 nan 8.300 nan 0.000 0.442 53 L N 4.790 126.176 121.223 0.271 0.000 2.513 53 L HA 0.028 4.369 4.340 0.001 0.000 0.272 53 L C 0.263 177.135 176.870 0.004 0.000 1.187 53 L CA -0.259 54.656 54.840 0.125 0.000 0.895 53 L CB 0.282 42.473 42.059 0.220 0.000 1.147 53 L HN 0.488 nan 8.230 nan 0.000 0.483 54 Q N 4.475 124.225 119.800 -0.082 0.000 2.664 54 Q HA 0.042 4.383 4.340 0.001 0.000 0.223 54 Q C -0.169 175.914 176.000 0.139 0.000 1.298 54 Q CA 0.356 56.167 55.803 0.012 0.000 0.965 54 Q CB 0.044 28.830 28.738 0.079 0.000 1.510 54 Q HN 0.570 nan 8.270 nan 0.000 0.567 55 Y N -0.356 120.193 120.300 0.415 0.000 2.524 55 Y HA 0.037 4.588 4.550 0.001 0.000 0.270 55 Y C 0.585 176.836 175.900 0.585 0.000 1.094 55 Y CA 0.075 58.441 58.100 0.442 0.000 1.276 55 Y CB 0.951 39.556 38.460 0.241 0.000 1.130 55 Y HN 0.351 nan 8.280 nan 0.000 0.536 56 D N 0.559 121.384 120.400 0.708 0.000 2.690 56 D HA 0.130 4.771 4.640 0.001 0.000 0.236 56 D C -0.620 175.844 176.300 0.273 0.000 1.218 56 D CA 0.295 54.609 54.000 0.523 0.000 0.829 56 D CB -0.022 40.860 40.800 0.137 0.000 1.009 56 D HN 0.016 nan 8.370 nan 0.000 0.482 57 V N -3.138 116.944 119.914 0.280 0.000 2.962 57 V HA 0.339 4.459 4.120 0.001 0.000 0.313 57 V C 1.139 177.271 176.094 0.062 0.000 1.099 57 V CA -1.008 61.358 62.300 0.111 0.000 0.971 57 V CB 1.842 33.745 31.823 0.134 0.000 1.028 57 V HN -0.079 nan 8.190 nan 0.000 0.430 58 L N 0.043 121.256 121.223 -0.016 0.000 2.349 58 L HA -0.094 4.247 4.340 0.001 0.000 0.220 58 L C 2.271 179.149 176.870 0.015 0.000 1.130 58 L CA 1.346 56.165 54.840 -0.036 0.000 0.791 58 L CB -0.289 41.785 42.059 0.025 0.000 0.918 58 L HN 0.846 nan 8.230 nan 0.000 0.444 59 E N 0.144 120.377 120.200 0.054 0.000 2.274 59 E HA -0.100 4.251 4.350 0.001 0.000 0.194 59 E C 1.949 178.590 176.600 0.068 0.000 0.996 59 E CA 0.943 57.379 56.400 0.060 0.000 0.840 59 E CB -0.136 29.601 29.700 0.062 0.000 0.772 59 E HN 0.393 nan 8.360 nan 0.000 0.491 60 A N -0.028 122.856 122.820 0.107 0.000 2.278 60 A HA 0.231 4.551 4.320 0.001 0.000 0.212 60 A C 0.110 177.802 177.584 0.181 0.000 1.213 60 A CA 0.143 52.275 52.037 0.158 0.000 0.840 60 A CB -0.156 19.004 19.000 0.268 0.000 0.866 60 A HN 0.093 nan 8.150 nan 0.000 0.489 61 L N 0.011 121.260 121.223 0.044 0.000 2.381 61 L HA 0.398 4.739 4.340 0.001 0.000 0.268 61 L C -0.215 176.654 176.870 -0.003 0.000 0.997 61 L CA -0.765 54.050 54.840 -0.040 0.000 0.818 61 L CB 1.645 43.573 42.059 -0.218 0.000 1.310 61 L HN 0.067 nan 8.230 nan 0.000 0.416 69 A N 2.043 124.895 122.820 0.053 0.000 1.972 69 A HA 0.173 4.494 4.320 0.001 0.000 0.219 69 A C 1.858 179.506 177.584 0.108 0.000 1.169 69 A CA 1.548 53.656 52.037 0.118 0.000 0.635 69 A CB -0.797 18.327 19.000 0.206 0.000 0.810 69 A HN 0.635 nan 8.150 nan 0.000 0.446 70 I N -0.581 120.002 120.570 0.022 0.000 2.286 70 I HA -0.175 3.995 4.170 0.001 0.000 0.245 70 I C 2.550 178.751 176.117 0.139 0.000 1.104 70 I CA 1.336 62.663 61.300 0.045 0.000 1.397 70 I CB -0.299 37.654 38.000 -0.078 0.000 1.072 70 I HN 0.211 nan 8.210 nan 0.000 0.417 71 S N -0.019 115.725 115.700 0.075 0.000 2.402 71 S HA -0.167 4.304 4.470 0.001 0.000 0.229 71 S C 2.127 176.782 174.600 0.091 0.000 1.021 71 S CA 1.130 59.372 58.200 0.071 0.000 0.974 71 S CB -0.370 62.847 63.200 0.029 0.000 0.800 71 S HN 0.482 nan 8.310 nan 0.000 0.484 72 C N 0.024 119.390 119.300 0.109 0.000 2.440 72 C HA 0.020 4.481 4.460 0.001 0.000 0.278 72 C C 1.524 176.580 174.990 0.111 0.000 1.295 72 C CA -0.789 58.288 59.018 0.098 0.000 1.738 72 C CB -1.024 26.782 27.740 0.109 0.000 1.987 72 C HN 0.753 nan 8.230 nan 0.000 0.492 76 S N 0.580 116.158 115.700 -0.202 0.000 2.607 76 S HA 0.347 4.817 4.470 0.001 0.000 0.224 76 S C 1.802 176.189 174.600 -0.355 0.000 0.969 76 S CA 0.494 58.604 58.200 -0.151 0.000 0.927 76 S CB 0.171 63.323 63.200 -0.080 0.000 0.772 76 S HN 0.577 nan 8.310 nan 0.000 0.533 77 A N 2.483 124.953 122.820 -0.583 0.000 1.984 77 A HA 0.209 4.530 4.320 0.001 0.000 0.214 77 A C 2.082 179.362 177.584 -0.507 0.000 1.173 77 A CA 0.149 51.783 52.037 -0.673 0.000 0.673 77 A CB -0.383 17.951 19.000 -1.110 0.000 0.830 77 A HN 0.565 nan 8.150 nan 0.000 0.453 78 R N 0.179 120.301 120.500 -0.630 0.000 2.395 78 R HA 0.013 4.354 4.340 0.001 0.000 0.202 78 R C -0.351 175.573 176.300 -0.627 0.000 1.088 78 R CA 0.469 56.216 56.100 -0.589 0.000 1.090 78 R CB -0.385 29.571 30.300 -0.572 0.000 0.876 78 R HN 0.597 nan 8.270 nan 0.000 0.477 93 P HA 0.363 nan 4.420 nan 0.000 0.267 93 P C -1.039 176.569 177.300 0.512 0.000 1.205 93 P CA 0.273 63.546 63.100 0.288 0.000 0.765 93 P CB 0.446 32.190 31.700 0.073 0.000 0.828 94 I N 3.734 124.604 120.570 0.500 0.000 2.433 94 I HA 0.384 4.555 4.170 0.001 0.000 0.292 94 I C -0.515 175.695 176.117 0.156 0.000 1.001 94 I CA -0.945 60.580 61.300 0.376 0.000 1.119 94 I CB 1.808 39.977 38.000 0.280 0.000 1.289 94 I HN 0.139 nan 8.210 nan 0.000 0.438 95 L N 8.082 129.206 121.223 -0.165 0.000 2.343 95 L HA 0.584 4.925 4.340 0.001 0.000 0.278 95 L C -0.920 175.841 176.870 -0.183 0.000 0.996 95 L CA -0.089 54.424 54.840 -0.545 0.000 0.831 95 L CB 1.260 42.475 42.059 -1.407 0.000 1.232 95 L HN 0.404 nan 8.230 nan 0.000 0.413 96 I N 6.311 126.830 120.570 -0.085 0.000 2.331 96 I HA 0.361 4.531 4.170 0.001 0.000 0.292 96 I C -0.468 175.658 176.117 0.016 0.000 0.998 96 I CA -0.301 61.021 61.300 0.036 0.000 1.267 96 I CB 1.255 39.299 38.000 0.074 0.000 1.386 96 I HN 0.504 nan 8.210 nan 0.000 0.476 97 I N 6.496 127.123 120.570 0.095 0.000 2.359 97 I HA 0.190 4.361 4.170 0.001 0.000 0.284 97 I C -0.245 175.926 176.117 0.090 0.000 1.018 97 I CA -0.582 60.782 61.300 0.108 0.000 1.173 97 I CB 1.148 39.297 38.000 0.248 0.000 1.326 97 I HN 0.573 nan 8.210 nan 0.000 0.462 98 E N 5.803 126.038 120.200 0.058 0.000 2.204 98 E HA 0.883 5.233 4.350 0.001 0.000 0.276 98 E C -0.347 176.276 176.600 0.039 0.000 0.974 98 E CA -0.716 55.707 56.400 0.038 0.000 0.815 98 E CB 2.040 31.770 29.700 0.050 0.000 1.119 98 E HN 0.656 nan 8.360 nan 0.000 0.393 99 G N 1.543 110.349 108.800 0.011 0.000 2.556 99 G HA2 0.273 4.234 3.960 0.001 0.000 0.294 99 G HA3 0.273 4.234 3.960 0.001 0.000 0.294 99 G C -0.527 174.395 174.900 0.038 0.000 1.516 99 G CA -0.558 44.575 45.100 0.055 0.000 0.824 99 G HN 0.700 nan 8.290 nan 0.000 0.535 100 F N -0.175 119.723 119.950 -0.086 0.000 2.780 100 F HA 0.605 5.133 4.527 0.001 0.000 0.299 100 F C 0.330 175.975 175.800 -0.258 0.000 1.146 100 F CA -0.054 57.891 58.000 -0.092 0.000 1.428 100 F CB 0.349 39.342 39.000 -0.012 0.000 1.115 100 F HN 0.200 nan 8.300 nan 0.000 0.583 101 L N 1.778 122.422 121.223 -0.966 0.000 2.457 101 L HA 0.390 4.730 4.340 0.001 0.000 0.259 101 L C -0.412 176.118 176.870 -0.567 0.000 1.377 101 L CA -0.166 53.965 54.840 -1.181 0.000 0.887 101 L CB 1.212 42.371 42.059 -1.499 0.000 1.085 101 L HN 0.239 nan 8.230 nan 0.000 0.509 102 L N 0.440 121.478 121.223 -0.308 0.000 2.600 102 L HA 0.238 4.578 4.340 0.001 0.000 0.213 102 L C 0.730 177.778 176.870 0.297 0.000 1.045 102 L CA 0.287 55.079 54.840 -0.079 0.000 0.863 102 L CB 0.003 41.900 42.059 -0.269 0.000 1.189 102 L HN 0.277 nan 8.230 nan 0.000 0.484 103 F N 1.551 121.826 119.950 0.541 0.000 2.725 103 F HA 0.064 4.592 4.527 0.001 0.000 0.303 103 F C 1.519 177.612 175.800 0.487 0.000 1.167 103 F CA -0.207 58.136 58.000 0.571 0.000 1.403 103 F CB -0.887 38.306 39.000 0.322 0.000 1.077 103 F HN 0.301 nan 8.300 nan 0.000 0.537 104 N N -1.264 117.794 118.700 0.596 0.000 2.159 104 N HA -0.040 4.700 4.740 0.001 0.000 0.217 104 N C -0.568 175.138 175.510 0.328 0.000 1.223 104 N CA -0.170 53.131 53.050 0.418 0.000 0.896 104 N CB -0.376 38.378 38.487 0.444 0.000 1.064 104 N HN 0.208 nan 8.380 nan 0.000 0.518 105 Y N 2.727 123.155 120.300 0.213 0.000 2.504 105 Y HA 0.380 4.930 4.550 0.001 0.000 0.339 105 Y C 1.088 177.066 175.900 0.129 0.000 0.974 105 Y CA -0.869 57.296 58.100 0.107 0.000 1.232 105 Y CB 0.985 39.471 38.460 0.044 0.000 1.108 105 Y HN -0.252 nan 8.280 nan 0.000 0.509 106 K N 4.508 124.800 120.400 -0.180 0.000 2.074 106 K HA -0.124 4.196 4.320 0.001 0.000 0.209 106 K C -0.871 175.594 176.600 -0.225 0.000 1.048 106 K CA 1.456 57.660 56.287 -0.137 0.000 0.926 106 K CB -1.397 31.016 32.500 -0.145 0.000 0.713 106 K HN 0.546 nan 8.250 nan 0.000 0.444 107 P HA -0.092 nan 4.420 nan 0.000 0.219 107 P C 1.299 178.461 177.300 -0.231 0.000 1.146 107 P CA 0.979 63.906 63.100 -0.288 0.000 0.808 107 P CB 0.043 31.565 31.700 -0.297 0.000 0.779 108 L N -1.355 119.754 121.223 -0.189 0.000 2.446 108 L HA -0.046 4.295 4.340 0.001 0.000 0.219 108 L C 1.656 178.048 176.870 -0.796 0.000 1.116 108 L CA 0.679 55.222 54.840 -0.495 0.000 0.844 108 L CB -0.672 41.147 42.059 -0.401 0.000 0.970 108 L HN -0.093 nan 8.230 nan 0.000 0.457 109 D N -0.084 120.067 120.400 -0.415 0.000 2.133 109 D HA -0.190 4.450 4.640 0.001 0.000 0.195 109 D C 1.762 177.654 176.300 -0.680 0.000 0.997 109 D CA 1.951 55.580 54.000 -0.618 0.000 0.840 109 D CB -0.358 40.294 40.800 -0.246 0.000 0.947 109 D HN 0.313 nan 8.370 nan 0.000 0.452 110 T N -2.107 112.177 114.554 -0.450 0.000 3.393 110 T HA 0.342 4.692 4.350 0.001 0.000 0.248 110 T C 1.370 175.851 174.700 -0.364 0.000 0.992 110 T CA -0.150 61.745 62.100 -0.341 0.000 0.929 110 T CB -0.372 68.364 68.868 -0.219 0.000 1.065 110 T HN 0.134 nan 8.240 nan 0.000 0.597 111 I N -2.042 118.209 120.570 -0.532 0.000 4.706 111 I HA 0.307 4.477 4.170 0.001 0.000 0.321 111 I C 0.166 176.041 176.117 -0.402 0.000 1.249 111 I CA -0.887 60.126 61.300 -0.479 0.000 1.321 111 I CB 0.569 38.209 38.000 -0.599 0.000 1.342 111 I HN 0.305 nan 8.210 nan 0.000 0.463 112 W N 2.931 124.042 121.300 -0.315 0.000 2.274 112 W HA -0.034 4.626 4.660 0.001 0.000 0.345 112 W C 1.326 177.629 176.519 -0.360 0.000 1.265 112 W CA -0.128 57.025 57.345 -0.319 0.000 1.293 112 W CB 0.220 29.435 29.460 -0.408 0.000 1.175 112 W HN 0.050 nan 8.180 nan 0.000 0.577 113 N N 0.649 119.269 118.700 -0.133 0.000 2.445 113 N HA 0.100 4.840 4.740 0.001 0.000 0.204 113 N C -0.233 175.090 175.510 -0.311 0.000 1.098 113 N CA 0.273 53.073 53.050 -0.416 0.000 0.859 113 N CB 0.497 38.339 38.487 -1.074 0.000 1.249 113 N HN 0.256 nan 8.380 nan 0.000 0.462 114 R N 0.026 120.399 120.500 -0.212 0.000 2.535 114 R HA 0.391 4.731 4.340 0.001 0.000 0.274 114 R C -1.734 174.397 176.300 -0.283 0.000 1.090 114 R CA -0.228 55.758 56.100 -0.191 0.000 0.930 114 R CB 1.452 31.754 30.300 0.003 0.000 1.223 114 R HN -0.184 nan 8.270 nan 0.000 0.441 115 S N 2.959 118.369 115.700 -0.484 0.000 2.502 115 S HA 0.620 5.090 4.470 0.001 0.000 0.304 115 S C -1.465 172.749 174.600 -0.644 0.000 1.097 115 S CA -0.622 57.263 58.200 -0.525 0.000 1.045 115 S CB 0.947 63.756 63.200 -0.652 0.000 1.019 115 S HN 0.432 nan 8.310 nan 0.000 0.481 116 Y N 1.078 121.385 120.300 0.011 0.000 2.462 116 Y HA 0.646 5.196 4.550 0.001 0.000 0.346 116 Y C -0.829 175.176 175.900 0.175 0.000 0.976 116 Y CA -1.016 57.104 58.100 0.033 0.000 1.044 116 Y CB 1.552 40.044 38.460 0.054 0.000 1.230 116 Y HN 0.692 nan 8.280 nan 0.000 0.455 117 F N 3.917 123.890 119.950 0.038 0.000 2.539 117 F HA 0.579 5.107 4.527 0.001 0.000 0.328 117 F C -1.577 174.290 175.800 0.112 0.000 1.148 117 F CA -0.836 57.196 58.000 0.054 0.000 0.940 117 F CB 0.853 39.708 39.000 -0.241 0.000 1.194 117 F HN 0.353 nan 8.300 nan 0.000 0.438 118 L N 5.413 126.527 121.223 -0.181 0.000 2.305 118 L HA 0.468 4.809 4.340 0.001 0.000 0.281 118 L C -0.175 176.678 176.870 -0.029 0.000 1.085 118 L CA -0.153 54.662 54.840 -0.043 0.000 0.813 118 L CB 1.469 43.491 42.059 -0.061 0.000 1.157 118 L HN 0.588 nan 8.230 nan 0.000 0.436 119 T N 4.305 118.962 114.554 0.171 0.000 2.812 119 T HA 0.580 4.931 4.350 0.001 0.000 0.282 119 T C -0.733 174.067 174.700 0.167 0.000 0.990 119 T CA -0.319 61.924 62.100 0.239 0.000 0.960 119 T CB 1.708 70.808 68.868 0.386 0.000 0.948 119 T HN 0.210 nan 8.240 nan 0.000 0.438 120 I N 4.515 125.174 120.570 0.149 0.000 2.689 120 I HA 0.559 4.729 4.170 0.001 0.000 0.299 120 I C -2.452 173.786 176.117 0.203 0.000 1.059 120 I CA -2.468 58.910 61.300 0.131 0.000 1.055 120 I CB 1.965 40.010 38.000 0.075 0.000 1.243 120 I HN 0.386 nan 8.210 nan 0.000 0.425 121 P HA 0.081 nan 4.420 nan 0.000 0.272 121 P C -0.027 177.345 177.300 0.120 0.000 1.230 121 P CA 0.125 63.335 63.100 0.184 0.000 0.788 121 P CB 0.290 32.055 31.700 0.107 0.000 0.949 122 Y N 1.839 122.098 120.300 -0.068 0.000 2.128 122 Y HA -0.301 4.249 4.550 0.001 0.000 0.284 122 Y C 1.784 177.477 175.900 -0.345 0.000 1.154 122 Y CA 2.049 59.820 58.100 -0.549 0.000 1.149 122 Y CB -0.438 37.642 38.460 -0.633 0.000 0.976 122 Y HN 0.364 nan 8.280 nan 0.000 0.505 123 E N 0.138 120.159 120.200 -0.299 0.000 2.077 123 E HA -0.199 4.152 4.350 0.001 0.000 0.193 123 E C 2.069 178.473 176.600 -0.326 0.000 0.989 123 E CA 1.461 57.651 56.400 -0.349 0.000 0.800 123 E CB -0.325 29.313 29.700 -0.105 0.000 0.746 123 E HN 0.498 nan 8.360 nan 0.000 0.452 124 E N 0.382 120.467 120.200 -0.191 0.000 2.072 124 E HA -0.150 4.200 4.350 0.001 0.000 0.191 124 E C 1.976 178.472 176.600 -0.174 0.000 0.985 124 E CA 1.061 57.377 56.400 -0.140 0.000 0.801 124 E CB -0.665 29.003 29.700 -0.053 0.000 0.750 124 E HN 0.339 nan 8.360 nan 0.000 0.452 125 C N 0.598 119.798 119.300 -0.167 0.000 2.429 125 C HA -0.058 4.402 4.460 0.001 0.000 0.277 125 C C 2.635 177.434 174.990 -0.317 0.000 1.262 125 C CA 1.595 60.558 59.018 -0.092 0.000 1.733 125 C CB -0.924 26.900 27.740 0.141 0.000 2.010 125 C HN 0.494 nan 8.230 nan 0.000 0.483 126 K N 0.051 120.000 120.400 -0.752 0.000 2.057 126 K HA -0.146 4.174 4.320 0.001 0.000 0.206 126 K C 2.583 178.772 176.600 -0.686 0.000 1.050 126 K CA 1.218 56.705 56.287 -1.334 0.000 0.935 126 K CB -0.393 31.208 32.500 -1.499 0.000 0.715 126 K HN 0.537 nan 8.250 nan 0.000 0.439 127 R N 0.626 120.859 120.500 -0.444 0.000 2.061 127 R HA -0.094 4.246 4.340 0.001 0.000 0.230 127 R C 2.317 178.504 176.300 -0.188 0.000 1.140 127 R CA 1.495 57.434 56.100 -0.269 0.000 0.940 127 R CB -0.096 30.084 30.300 -0.199 0.000 0.839 127 R HN 0.144 nan 8.270 nan 0.000 0.429 128 R N 0.015 120.425 120.500 -0.151 0.000 2.094 128 R HA -0.214 4.126 4.340 0.001 0.000 0.239 128 R C 2.449 178.713 176.300 -0.060 0.000 1.137 128 R CA 2.023 58.072 56.100 -0.085 0.000 0.943 128 R CB -0.511 29.757 30.300 -0.053 0.000 0.850 128 R HN 0.149 nan 8.270 nan 0.000 0.433 129 R N 1.253 121.712 120.500 -0.067 0.000 2.154 129 R HA -0.141 4.200 4.340 0.001 0.000 0.248 129 R C 2.058 178.390 176.300 0.053 0.000 1.155 129 R CA 2.126 58.248 56.100 0.037 0.000 0.979 129 R CB -0.275 30.022 30.300 -0.005 0.000 0.869 129 R HN 0.326 nan 8.270 nan 0.000 0.452 130 S N -1.819 113.842 115.700 -0.064 0.000 2.562 130 S HA -0.054 4.416 4.470 0.001 0.000 0.221 130 S C 1.558 176.142 174.600 -0.027 0.000 0.975 130 S CA 0.656 58.833 58.200 -0.038 0.000 0.918 130 S CB -0.116 63.027 63.200 -0.096 0.000 0.772 130 S HN 0.520 nan 8.310 nan 0.000 0.531 131 T N -1.021 113.510 114.554 -0.038 0.000 3.100 131 T HA 0.240 4.590 4.350 0.001 0.000 0.253 131 T C 0.563 175.224 174.700 -0.065 0.000 1.118 131 T CA -0.353 61.717 62.100 -0.050 0.000 1.058 131 T CB -0.227 68.607 68.868 -0.057 0.000 0.953 131 T HN 0.386 nan 8.240 nan 0.000 0.515 132 R N 0.963 121.426 120.500 -0.061 0.000 2.387 132 R HA 0.566 4.906 4.340 0.001 0.000 0.314 132 R C -1.530 174.672 176.300 -0.164 0.000 0.958 132 R CA -0.626 55.365 56.100 -0.182 0.000 0.846 132 R CB 1.564 31.679 30.300 -0.307 0.000 1.147 132 R HN 0.099 nan 8.270 nan 0.000 0.447 133 V N 6.380 126.176 119.914 -0.196 0.000 2.353 133 V HA 0.216 4.336 4.120 0.001 0.000 0.264 133 V C -0.292 175.687 176.094 -0.192 0.000 1.049 133 V CA -0.387 61.849 62.300 -0.107 0.000 0.896 133 V CB 0.033 31.806 31.823 -0.083 0.000 1.025 133 V HN 0.665 nan 8.190 nan 0.000 0.475 134 Y N 2.757 122.991 120.300 -0.111 0.000 2.314 134 Y HA 0.555 5.105 4.550 0.001 0.000 0.359 134 Y C 0.643 176.441 175.900 -0.170 0.000 1.360 134 Y CA -0.404 57.600 58.100 -0.160 0.000 1.697 134 Y CB 0.558 38.895 38.460 -0.206 0.000 1.630 134 Y HN 0.513 nan 8.280 nan 0.000 0.583 135 Q N 1.872 121.647 119.800 -0.041 0.000 2.406 135 Q HA 0.348 4.688 4.340 0.001 0.000 0.244 135 Q C -2.997 172.906 176.000 -0.162 0.000 0.884 135 Q CA -1.963 53.784 55.803 -0.093 0.000 0.813 135 Q CB 0.997 29.687 28.738 -0.080 0.000 1.368 135 Q HN 0.323 nan 8.270 nan 0.000 0.439 136 P HA 0.307 nan 4.420 nan 0.000 0.269 136 P C -2.535 174.675 177.300 -0.150 0.000 1.215 136 P CA -1.130 61.899 63.100 -0.117 0.000 0.780 136 P CB 0.098 31.751 31.700 -0.079 0.000 0.898 137 P HA 0.081 nan 4.420 nan 0.000 0.271 137 P C -0.498 176.712 177.300 -0.150 0.000 1.218 137 P CA 0.127 63.187 63.100 -0.067 0.000 0.780 137 P CB 0.197 31.876 31.700 -0.035 0.000 0.901 138 D N 0.871 121.207 120.400 -0.107 0.000 2.472 138 D HA 0.017 4.658 4.640 0.001 0.000 0.248 138 D C 0.792 177.060 176.300 -0.053 0.000 1.174 138 D CA 0.606 54.517 54.000 -0.148 0.000 0.883 138 D CB 0.176 41.024 40.800 0.079 0.000 1.149 138 D HN 0.302 nan 8.370 nan 0.000 0.488 139 S N 2.725 118.377 115.700 -0.080 0.000 2.617 139 S HA 0.355 4.825 4.470 0.001 0.000 0.255 139 S C -2.457 172.267 174.600 0.206 0.000 1.318 139 S CA -1.201 57.049 58.200 0.084 0.000 0.978 139 S CB 0.318 63.608 63.200 0.150 0.000 0.961 139 S HN 0.115 nan 8.310 nan 0.000 0.582 140 P HA 0.346 nan 4.420 nan 0.000 0.276 140 P C 0.731 178.208 177.300 0.294 0.000 1.253 140 P CA 0.876 64.091 63.100 0.190 0.000 0.766 140 P CB 0.346 32.122 31.700 0.127 0.000 0.845 141 G N 2.506 111.474 108.800 0.279 0.000 2.143 141 G HA2 -0.377 3.583 3.960 0.001 0.000 0.248 141 G HA3 -0.377 3.583 3.960 0.001 0.000 0.248 141 G C 0.770 175.864 174.900 0.325 0.000 0.991 141 G CA 0.239 45.524 45.100 0.308 0.000 0.689 141 G HN 0.501 nan 8.290 nan 0.000 0.522 142 Y N 0.009 120.420 120.300 0.185 0.000 2.181 142 Y HA 0.077 4.628 4.550 0.001 0.000 0.288 142 Y C 2.353 178.201 175.900 -0.086 0.000 1.146 142 Y CA 2.228 60.307 58.100 -0.035 0.000 1.164 142 Y CB -0.507 37.997 38.460 0.074 0.000 0.982 142 Y HN 0.353 nan 8.280 nan 0.000 0.515 143 F N 1.171 121.105 119.950 -0.028 0.000 2.065 143 F HA -0.287 4.240 4.527 0.001 0.000 0.298 143 F C 2.166 177.955 175.800 -0.019 0.000 1.112 143 F CA 2.485 60.451 58.000 -0.056 0.000 1.212 143 F CB -0.538 38.466 39.000 0.005 0.000 0.975 143 F HN 0.083 nan 8.300 nan 0.000 0.476 144 D N -0.457 120.003 120.400 0.100 0.000 2.183 144 D HA -0.055 4.585 4.640 0.001 0.000 0.203 144 D C 2.362 178.630 176.300 -0.053 0.000 0.969 144 D CA 1.367 55.416 54.000 0.082 0.000 0.842 144 D CB -0.699 40.232 40.800 0.219 0.000 0.957 144 D HN 0.469 nan 8.370 nan 0.000 0.484 145 G N -1.164 107.524 108.800 -0.187 0.000 2.551 145 G HA2 -0.179 3.781 3.960 0.001 0.000 0.216 145 G HA3 -0.179 3.781 3.960 0.001 0.000 0.216 145 G C 1.352 175.905 174.900 -0.578 0.000 1.137 145 G CA 0.697 45.590 45.100 -0.345 0.000 0.798 145 G HN 0.306 nan 8.290 nan 0.000 0.536 146 H N -2.008 116.555 119.070 -0.846 0.000 2.006 146 H HA 0.192 4.748 4.556 0.001 0.000 0.189 146 H C 2.284 177.303 175.328 -0.514 0.000 0.887 146 H CA 0.566 56.181 56.048 -0.722 0.000 0.958 146 H CB 0.087 29.205 29.762 -1.073 0.000 1.163 146 H HN -0.060 nan 8.280 nan 0.000 0.364 147 V N 0.890 120.421 119.914 -0.638 0.000 2.255 147 V HA -0.275 3.846 4.120 0.001 0.000 0.247 147 V C 2.298 178.186 176.094 -0.344 0.000 1.051 147 V CA 2.226 64.243 62.300 -0.470 0.000 1.018 147 V CB -0.748 30.842 31.823 -0.388 0.000 0.641 147 V HN 0.565 nan 8.190 nan 0.000 0.445 148 W N 1.088 121.973 121.300 -0.691 0.000 2.379 148 W HA -0.012 4.648 4.660 0.001 0.000 0.307 148 W C -1.081 175.359 176.519 -0.132 0.000 1.200 148 W CA 0.644 57.770 57.345 -0.365 0.000 1.297 148 W CB -0.990 28.276 29.460 -0.324 0.000 1.140 148 W HN 0.284 nan 8.180 nan 0.000 0.507 152 L N 1.617 122.457 121.223 -0.639 0.000 2.093 152 L HA -0.114 4.226 4.340 0.001 0.000 0.208 152 L C 2.376 179.024 176.870 -0.370 0.000 1.085 152 L CA 2.098 56.576 54.840 -0.604 0.000 0.755 152 L CB -0.382 41.430 42.059 -0.412 0.000 0.904 152 L HN 0.224 nan 8.230 nan 0.000 0.435 153 K N -0.320 119.939 120.400 -0.234 0.000 2.097 153 K HA -0.261 4.059 4.320 0.001 0.000 0.206 153 K C 2.327 178.880 176.600 -0.079 0.000 1.049 153 K CA 1.487 57.696 56.287 -0.129 0.000 0.933 153 K CB -0.234 32.217 32.500 -0.082 0.000 0.717 153 K HN 0.162 nan 8.250 nan 0.000 0.442 154 Y N 1.317 121.476 120.300 -0.236 0.000 2.200 154 Y HA -0.086 4.465 4.550 0.001 0.000 0.290 154 Y C 1.938 177.706 175.900 -0.220 0.000 1.137 154 Y CA 1.250 59.244 58.100 -0.177 0.000 1.163 154 Y CB -0.146 38.242 38.460 -0.119 0.000 0.988 154 Y HN -0.027 nan 8.280 nan 0.000 0.518 155 R N 0.712 120.894 120.500 -0.529 0.000 2.127 155 R HA -0.196 4.144 4.340 0.001 0.000 0.238 155 R C 2.301 178.352 176.300 -0.414 0.000 1.134 155 R CA 1.630 57.360 56.100 -0.617 0.000 0.975 155 R CB -0.818 29.094 30.300 -0.646 0.000 0.865 155 R HN 0.585 nan 8.270 nan 0.000 0.447 156 Q N 0.279 119.900 119.800 -0.298 0.000 2.123 156 Q HA -0.051 4.289 4.340 0.001 0.000 0.199 156 Q C 0.112 176.016 176.000 -0.161 0.000 0.966 156 Q CA 0.832 56.513 55.803 -0.204 0.000 0.845 156 Q CB 0.308 28.953 28.738 -0.155 0.000 0.907 156 Q HN 0.416 nan 8.270 nan 0.000 0.439 160 D N 0.893 121.199 120.400 -0.157 0.000 2.346 160 D HA 0.077 4.717 4.640 0.001 0.000 0.206 160 D C 0.683 176.886 176.300 -0.162 0.000 1.001 160 D CA 0.134 54.061 54.000 -0.122 0.000 0.871 160 D CB 0.884 41.643 40.800 -0.069 0.000 0.943 160 D HN 0.266 nan 8.370 nan 0.000 0.518 161 I N 2.845 123.240 120.570 -0.292 0.000 2.906 161 I HA -0.156 4.015 4.170 0.001 0.000 0.301 161 I C 1.983 177.870 176.117 -0.384 0.000 1.221 161 I CA 0.580 61.560 61.300 -0.535 0.000 1.435 161 I CB 0.721 38.140 38.000 -0.968 0.000 1.345 161 I HN 0.036 nan 8.210 nan 0.000 0.558 162 T N 2.556 117.007 114.554 -0.173 0.000 3.051 162 T HA -0.006 4.345 4.350 0.001 0.000 0.255 162 T C 0.262 174.988 174.700 0.043 0.000 1.085 162 T CA -0.458 61.634 62.100 -0.014 0.000 1.109 162 T CB -0.050 68.886 68.868 0.112 0.000 0.921 162 T HN 0.679 nan 8.240 nan 0.000 0.488 163 W N 1.129 122.391 121.300 -0.064 0.000 2.225 163 W HA 0.678 5.339 4.660 0.001 0.000 0.377 163 W C -0.082 176.361 176.519 -0.125 0.000 1.418 163 W CA -1.350 55.948 57.345 -0.080 0.000 1.562 163 W CB 0.602 30.025 29.460 -0.062 0.000 1.297 163 W HN -0.068 nan 8.180 nan 0.000 0.686 164 E N 1.218 121.478 120.200 0.100 0.000 2.130 164 E HA 0.322 4.673 4.350 0.001 0.000 0.284 164 E C -1.410 175.091 176.600 -0.165 0.000 1.018 164 E CA -0.505 55.850 56.400 -0.075 0.000 0.817 164 E CB 1.182 30.874 29.700 -0.014 0.000 1.078 164 E HN 0.418 nan 8.360 nan 0.000 0.396 165 V N 5.160 124.857 119.914 -0.362 0.000 2.435 165 V HA 0.187 4.307 4.120 0.001 0.000 0.290 165 V C -0.024 175.848 176.094 -0.370 0.000 1.030 165 V CA -0.790 61.191 62.300 -0.532 0.000 0.881 165 V CB 1.773 33.073 31.823 -0.873 0.000 0.983 165 V HN 0.485 nan 8.190 nan 0.000 0.445 166 V N 6.102 125.818 119.914 -0.330 0.000 2.368 166 V HA 0.291 4.412 4.120 0.001 0.000 0.266 166 V C -0.496 175.589 176.094 -0.014 0.000 1.045 166 V CA -0.531 61.730 62.300 -0.066 0.000 0.899 166 V CB 0.279 32.125 31.823 0.039 0.000 1.006 166 V HN 0.678 nan 8.190 nan 0.000 0.470 167 Y N 5.442 125.819 120.300 0.128 0.000 2.319 167 Y HA 0.528 5.079 4.550 0.001 0.000 0.328 167 Y C 0.328 176.344 175.900 0.194 0.000 1.133 167 Y CA -0.332 57.886 58.100 0.197 0.000 1.265 167 Y CB 0.766 39.306 38.460 0.134 0.000 1.218 167 Y HN 0.419 nan 8.280 nan 0.000 0.508 168 L N 3.113 124.527 121.223 0.319 0.000 2.362 168 L HA 0.351 4.691 4.340 0.001 0.000 0.271 168 L C -0.501 176.485 176.870 0.194 0.000 1.002 168 L CA -1.083 53.886 54.840 0.215 0.000 0.818 168 L CB 1.660 43.810 42.059 0.151 0.000 1.298 168 L HN 0.506 nan 8.230 nan 0.000 0.420 169 D N 1.889 122.377 120.400 0.147 0.000 2.374 169 D HA 0.101 4.742 4.640 0.001 0.000 0.240 169 D C 1.038 177.394 176.300 0.094 0.000 1.229 169 D CA 0.063 54.137 54.000 0.123 0.000 0.895 169 D CB 1.779 42.638 40.800 0.098 0.000 1.046 169 D HN 0.738 nan 8.370 nan 0.000 0.498 170 G N 2.361 111.217 108.800 0.092 0.000 2.776 170 G HA2 -0.180 3.781 3.960 0.001 0.000 0.209 170 G HA3 -0.180 3.781 3.960 0.001 0.000 0.209 170 G C 1.383 176.313 174.900 0.049 0.000 1.145 170 G CA 0.995 46.132 45.100 0.062 0.000 0.791 170 G HN 0.558 nan 8.290 nan 0.000 0.530 171 T N -2.234 112.353 114.554 0.055 0.000 3.057 171 T HA 0.247 4.597 4.350 0.001 0.000 0.254 171 T C 1.210 175.932 174.700 0.036 0.000 1.094 171 T CA -0.094 62.030 62.100 0.041 0.000 1.088 171 T CB 0.247 69.141 68.868 0.045 0.000 0.934 171 T HN 0.131 nan 8.240 nan 0.000 0.497 172 K N 1.851 122.277 120.400 0.044 0.000 2.188 172 K HA 0.274 4.594 4.320 0.001 0.000 0.246 172 K C 0.662 177.282 176.600 0.033 0.000 1.026 172 K CA -0.197 56.114 56.287 0.040 0.000 0.871 172 K CB 0.265 32.793 32.500 0.047 0.000 1.042 172 K HN 0.256 nan 8.250 nan 0.000 0.509 173 S N 0.192 115.911 115.700 0.032 0.000 2.569 173 S HA -0.101 4.370 4.470 0.001 0.000 0.274 173 S C 1.191 175.813 174.600 0.036 0.000 1.353 173 S CA 0.133 58.351 58.200 0.029 0.000 1.023 173 S CB 0.753 63.971 63.200 0.030 0.000 0.876 173 S HN 0.667 nan 8.310 nan 0.000 0.540 174 E N 1.179 121.397 120.200 0.030 0.000 2.158 174 E HA -0.128 4.223 4.350 0.001 0.000 0.191 174 E C 1.706 178.345 176.600 0.066 0.000 0.982 174 E CA 1.256 57.676 56.400 0.033 0.000 0.823 174 E CB -0.080 29.624 29.700 0.007 0.000 0.766 174 E HN 0.896 nan 8.360 nan 0.000 0.468 175 E N -0.057 120.183 120.200 0.066 0.000 2.230 175 E HA -0.124 4.226 4.350 0.001 0.000 0.192 175 E C 1.358 178.044 176.600 0.142 0.000 0.987 175 E CA 1.049 57.523 56.400 0.124 0.000 0.841 175 E CB -0.020 29.727 29.700 0.078 0.000 0.783 175 E HN 0.087 nan 8.360 nan 0.000 0.481 176 D N 0.956 121.404 120.400 0.081 0.000 2.144 176 D HA -0.066 4.575 4.640 0.001 0.000 0.200 176 D C 1.898 178.228 176.300 0.049 0.000 0.978 176 D CA 0.871 54.904 54.000 0.055 0.000 0.833 176 D CB -0.003 40.822 40.800 0.041 0.000 0.961 176 D HN 0.203 nan 8.370 nan 0.000 0.470 177 L N -0.412 120.851 121.223 0.066 0.000 2.072 177 L HA -0.092 4.248 4.340 0.001 0.000 0.205 177 L C 2.183 179.082 176.870 0.048 0.000 1.079 177 L CA 0.560 55.430 54.840 0.049 0.000 0.752 177 L CB -0.349 41.742 42.059 0.054 0.000 0.906 177 L HN 0.033 nan 8.230 nan 0.000 0.436 178 F N 0.840 120.766 119.950 -0.040 0.000 2.126 178 F HA -0.225 4.302 4.527 0.001 0.000 0.299 178 F C 2.077 177.868 175.800 -0.016 0.000 1.096 178 F CA 1.577 59.545 58.000 -0.052 0.000 1.255 178 F CB -0.339 38.613 39.000 -0.080 0.000 0.997 178 F HN -0.116 nan 8.300 nan 0.000 0.479 179 L N 0.007 121.051 121.223 -0.299 0.000 2.141 179 L HA -0.180 4.160 4.340 0.001 0.000 0.209 179 L C 2.630 179.391 176.870 -0.182 0.000 1.094 179 L CA 1.504 56.148 54.840 -0.328 0.000 0.763 179 L CB -0.779 41.219 42.059 -0.103 0.000 0.908 179 L HN 0.319 nan 8.230 nan 0.000 0.437 180 Q N -0.023 119.710 119.800 -0.112 0.000 2.046 180 Q HA -0.166 4.175 4.340 0.001 0.000 0.200 180 Q C 2.181 178.126 176.000 -0.092 0.000 0.975 180 Q CA 1.793 57.557 55.803 -0.065 0.000 0.836 180 Q CB 0.132 28.857 28.738 -0.021 0.000 0.896 180 Q HN 0.344 nan 8.270 nan 0.000 0.428 181 V N 0.064 119.873 119.914 -0.175 0.000 2.379 181 V HA -0.225 3.895 4.120 0.001 0.000 0.245 181 V C 1.956 177.968 176.094 -0.135 0.000 1.044 181 V CA 1.758 63.901 62.300 -0.262 0.000 1.036 181 V CB -0.875 30.674 31.823 -0.455 0.000 0.664 181 V HN 0.461 nan 8.190 nan 0.000 0.453 182 Y N 1.263 121.326 120.300 -0.394 0.000 2.114 182 Y HA -0.315 4.235 4.550 0.001 0.000 0.282 182 Y C 2.653 178.419 175.900 -0.223 0.000 1.165 182 Y CA 2.191 60.050 58.100 -0.401 0.000 1.148 182 Y CB 0.124 38.087 38.460 -0.828 0.000 0.972 182 Y HN 0.357 nan 8.280 nan 0.000 0.504 183 E N -0.340 119.746 120.200 -0.190 0.000 2.007 183 E HA -0.276 4.075 4.350 0.001 0.000 0.194 183 E C 1.873 178.393 176.600 -0.132 0.000 0.999 183 E CA 1.299 57.591 56.400 -0.181 0.000 0.811 183 E CB -0.363 29.282 29.700 -0.092 0.000 0.762 183 E HN 0.404 nan 8.360 nan 0.000 0.450 184 D N 0.577 120.950 120.400 -0.046 0.000 2.158 184 D HA -0.177 4.463 4.640 0.001 0.000 0.197 184 D C 1.773 178.097 176.300 0.040 0.000 0.995 184 D CA 0.754 54.776 54.000 0.036 0.000 0.846 184 D CB -0.029 40.860 40.800 0.148 0.000 0.941 184 D HN 0.006 nan 8.370 nan 0.000 0.456 185 L N 0.242 121.465 121.223 0.000 0.000 2.201 185 L HA 0.029 4.369 4.340 0.001 0.000 0.212 185 L C 2.159 178.919 176.870 -0.182 0.000 1.105 185 L CA 0.998 55.820 54.840 -0.029 0.000 0.775 185 L CB -0.291 41.769 42.059 0.001 0.000 0.913 185 L HN 0.219 nan 8.230 nan 0.000 0.440 186 I N -1.984 118.451 120.570 -0.225 0.000 2.852 186 I HA -0.130 4.040 4.170 0.001 0.000 0.264 186 I C 1.382 177.409 176.117 -0.151 0.000 1.179 186 I CA 0.336 61.496 61.300 -0.234 0.000 1.480 186 I CB -0.187 37.629 38.000 -0.308 0.000 1.111 186 I HN 0.221 nan 8.210 nan 0.000 0.441 187 Q N 0.783 120.519 119.800 -0.107 0.000 2.282 187 Q HA 0.028 4.368 4.340 0.001 0.000 0.205 187 Q C 1.069 177.053 176.000 -0.027 0.000 0.915 187 Q CA 0.322 56.090 55.803 -0.057 0.000 0.949 187 Q CB 0.382 29.099 28.738 -0.035 0.000 1.035 187 Q HN 0.386 nan 8.270 nan 0.000 0.484 188 E N -0.710 119.459 120.200 -0.053 0.000 2.444 188 E HA 0.105 4.455 4.350 0.001 0.000 0.209 188 E C 1.341 177.880 176.600 -0.103 0.000 0.806 188 E CA 0.140 56.534 56.400 -0.009 0.000 1.240 188 E CB 0.500 30.251 29.700 0.086 0.000 1.238 188 E HN 0.278 nan 8.360 nan 0.000 0.591 189 L N 0.858 121.950 121.223 -0.219 0.000 2.509 189 L HA 0.140 4.481 4.340 0.001 0.000 0.222 189 L C 2.261 179.059 176.870 -0.121 0.000 1.123 189 L CA 0.544 55.237 54.840 -0.245 0.000 0.856 189 L CB -0.178 41.705 42.059 -0.293 0.000 0.985 189 L HN 0.024 nan 8.230 nan 0.000 0.456 190 A N 0.333 123.098 122.820 -0.092 0.000 1.898 190 A HA -0.156 4.165 4.320 0.001 0.000 0.216 190 A C 1.830 179.396 177.584 -0.031 0.000 1.181 190 A CA 1.131 53.133 52.037 -0.057 0.000 0.620 190 A CB -0.181 18.789 19.000 -0.050 0.000 0.819 190 A HN 0.270 nan 8.150 nan 0.000 0.442 191 K N 0.229 120.618 120.400 -0.018 0.000 2.790 191 K HA 0.114 4.434 4.320 0.001 0.000 0.229 191 K C -0.194 176.418 176.600 0.020 0.000 1.040 191 K CA 0.072 56.364 56.287 0.008 0.000 1.211 191 K CB 0.060 32.576 32.500 0.026 0.000 1.002 191 K HN 0.432 nan 8.250 nan 0.000 0.479 192 Q N 0.000 119.801 119.800 0.002 0.000 2.315 192 Q HA 0.000 4.340 4.340 0.001 0.000 0.214 192 Q CA 0.000 55.812 55.803 0.016 0.000 1.022 192 Q CB 0.000 28.736 28.738 -0.003 0.000 1.108 192 Q HN 0.000 nan 8.270 nan 0.000 0.481