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_G 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 0.000 176.657 176.600 0.095 0.000 0.988 2 K CA 0.000 56.321 56.287 0.056 0.000 0.838 2 K CB 0.000 32.506 32.500 0.010 0.000 1.064 3 T N -1.719 112.920 114.554 0.141 0.000 2.900 3 T HA 0.652 5.005 4.350 0.005 0.000 0.295 3 T C -1.224 173.657 174.700 0.301 0.000 1.044 3 T CA -0.627 61.626 62.100 0.255 0.000 0.995 3 T CB 1.838 70.891 68.868 0.309 0.000 1.072 3 T HN 0.048 nan 8.240 nan 0.000 0.473 4 F N 2.998 123.069 119.950 0.202 0.000 2.402 4 F HA 0.609 5.138 4.527 0.004 0.000 0.355 4 F C -0.807 175.067 175.800 0.124 0.000 1.123 4 F CA -1.398 56.686 58.000 0.141 0.000 1.021 4 F CB 0.917 39.991 39.000 0.124 0.000 1.160 4 F HN 0.462 nan 8.300 nan 0.000 0.451 5 I N 7.507 127.994 120.570 -0.139 0.000 2.336 5 I HA 0.366 4.540 4.170 0.005 0.000 0.292 5 I C -0.243 175.897 176.117 0.038 0.000 0.991 5 I CA -0.725 60.543 61.300 -0.054 0.000 1.227 5 I CB 1.228 39.171 38.000 -0.096 0.000 1.366 5 I HN 0.454 nan 8.210 nan 0.000 0.466 6 I N 4.816 125.505 120.570 0.200 0.000 2.433 6 I HA 0.530 4.703 4.170 0.005 0.000 0.292 6 I C 0.539 176.856 176.117 0.333 0.000 1.001 6 I CA -0.418 61.056 61.300 0.290 0.000 1.119 6 I CB 2.196 40.410 38.000 0.357 0.000 1.289 6 I HN 0.634 nan 8.210 nan 0.000 0.438 7 G N 6.934 115.842 108.800 0.180 0.000 2.372 7 G HA2 0.760 4.723 3.960 0.005 0.000 0.323 7 G HA3 0.760 4.723 3.960 0.005 0.000 0.323 7 G C -0.707 174.250 174.900 0.095 0.000 1.152 7 G CA -0.371 44.639 45.100 -0.149 0.000 0.906 7 G HN 0.518 nan 8.290 nan 0.000 0.460 8 I N 2.160 122.775 120.570 0.075 0.000 2.466 8 I HA 0.306 4.479 4.170 0.005 0.000 0.279 8 I C 0.119 176.210 176.117 -0.043 0.000 1.033 8 I CA -0.384 60.988 61.300 0.120 0.000 1.123 8 I CB 1.667 39.740 38.000 0.122 0.000 1.237 8 I HN 0.469 nan 8.210 nan 0.000 0.460 9 S N 3.809 119.439 115.700 -0.117 0.000 2.798 9 S HA 1.022 5.495 4.470 0.005 0.000 0.312 9 S C -0.276 174.116 174.600 -0.347 0.000 1.122 9 S CA -0.042 58.016 58.200 -0.237 0.000 0.949 9 S CB 2.118 65.014 63.200 -0.507 0.000 1.235 9 S HN 0.952 nan 8.310 nan 0.000 0.552 10 G N -0.357 108.218 108.800 -0.375 0.000 2.353 10 G HA2 0.259 4.222 3.960 0.005 0.000 0.308 10 G HA3 0.259 4.222 3.960 0.005 0.000 0.308 10 G C -0.931 173.922 174.900 -0.077 0.000 1.418 10 G CA -0.209 44.483 45.100 -0.681 0.000 0.966 10 G HN 1.068 nan 8.290 nan 0.000 0.638 11 V N 0.007 119.868 119.914 -0.089 0.000 3.287 11 V HA 0.556 4.679 4.120 0.005 0.000 0.306 11 V C 1.598 177.703 176.094 0.018 0.000 1.103 11 V CA 1.028 63.275 62.300 -0.088 0.000 1.159 11 V CB 1.423 32.847 31.823 -0.664 0.000 1.036 11 V HN 1.649 nan 8.190 nan 0.000 0.487 12 T N 4.113 118.713 114.554 0.076 0.000 2.946 12 T HA 0.012 4.365 4.350 0.005 0.000 0.312 12 T C 0.780 175.526 174.700 0.077 0.000 1.066 12 T CA 1.221 63.367 62.100 0.077 0.000 1.138 12 T CB -0.785 68.128 68.868 0.075 0.000 1.014 12 T HN 1.129 nan 8.240 nan 0.000 0.544 13 N N 1.422 120.162 118.700 0.066 0.000 2.714 13 N HA -0.217 4.526 4.740 0.005 0.000 0.250 13 N C 1.061 176.584 175.510 0.023 0.000 1.117 13 N CA 1.076 54.152 53.050 0.044 0.000 0.719 13 N CB -1.342 37.174 38.487 0.048 0.000 1.081 13 N HN 0.684 nan 8.380 nan 0.000 0.557 14 S N -2.241 113.466 115.700 0.012 0.000 2.470 14 S HA 0.325 4.798 4.470 0.005 0.000 0.225 14 S C 1.624 176.223 174.600 -0.001 0.000 1.006 14 S CA 0.736 58.934 58.200 -0.003 0.000 0.934 14 S CB 0.720 63.891 63.200 -0.048 0.000 0.778 14 S HN 1.031 nan 8.310 nan 0.000 0.517 15 G N 1.060 109.861 108.800 0.002 0.000 2.173 15 G HA2 -0.162 3.801 3.960 0.005 0.000 0.142 15 G HA3 -0.162 3.801 3.960 0.005 0.000 0.142 15 G C 0.661 175.565 174.900 0.007 0.000 1.019 15 G CA 0.093 45.196 45.100 0.004 0.000 0.699 15 G HN 0.410 nan 8.290 nan 0.000 0.495 16 K N 0.067 120.472 120.400 0.008 0.000 2.009 16 K HA -0.089 4.234 4.320 0.005 0.000 0.210 16 K C 2.541 179.158 176.600 0.029 0.000 1.049 16 K CA 1.944 58.242 56.287 0.018 0.000 0.929 16 K CB -0.389 32.124 32.500 0.023 0.000 0.714 16 K HN 0.301 nan 8.250 nan 0.000 0.440 17 T N 0.988 115.558 114.554 0.026 0.000 2.684 17 T HA -0.156 4.197 4.350 0.005 0.000 0.267 17 T C 1.996 176.704 174.700 0.013 0.000 1.036 17 T CA 2.026 64.140 62.100 0.023 0.000 1.148 17 T CB -0.499 68.376 68.868 0.012 0.000 0.863 17 T HN 0.313 nan 8.240 nan 0.000 0.436 18 T N 2.291 116.847 114.554 0.003 0.000 2.720 18 T HA -0.060 4.293 4.350 0.005 0.000 0.268 18 T C 1.867 176.568 174.700 0.003 0.000 1.037 18 T CA 0.904 62.999 62.100 -0.008 0.000 1.144 18 T CB -0.470 68.389 68.868 -0.014 0.000 0.864 18 T HN 0.107 nan 8.240 nan 0.000 0.444 19 L N 1.387 122.625 121.223 0.025 0.000 2.093 19 L HA 0.155 4.498 4.340 0.005 0.000 0.208 19 L C 2.571 179.488 176.870 0.078 0.000 1.085 19 L CA 1.686 56.560 54.840 0.057 0.000 0.755 19 L CB -1.187 40.898 42.059 0.044 0.000 0.904 19 L HN 0.220 nan 8.230 nan 0.000 0.435 20 A N -0.565 122.292 122.820 0.061 0.000 1.877 20 A HA -0.177 4.146 4.320 0.005 0.000 0.216 20 A C 2.233 179.855 177.584 0.063 0.000 1.186 20 A CA 1.640 53.721 52.037 0.073 0.000 0.620 20 A CB -0.484 18.554 19.000 0.063 0.000 0.822 20 A HN 0.367 nan 8.150 nan 0.000 0.443 21 K N 0.396 120.813 120.400 0.027 0.000 2.063 21 K HA -0.125 4.198 4.320 0.005 0.000 0.208 21 K C 1.711 178.295 176.600 -0.026 0.000 1.048 21 K CA 1.416 57.702 56.287 -0.002 0.000 0.928 21 K CB -0.711 31.774 32.500 -0.025 0.000 0.713 21 K HN 0.495 nan 8.250 nan 0.000 0.442 22 N N 1.201 119.867 118.700 -0.057 0.000 2.043 22 N HA -0.124 4.619 4.740 0.005 0.000 0.193 22 N C 2.093 177.604 175.510 0.003 0.000 1.037 22 N CA 1.051 53.979 53.050 -0.203 0.000 0.851 22 N CB -0.476 37.776 38.487 -0.392 0.000 1.027 22 N HN 0.131 nan 8.380 nan 0.000 0.422 23 L N 1.111 122.486 121.223 0.253 0.000 2.046 23 L HA -0.212 4.131 4.340 0.005 0.000 0.208 23 L C 2.699 179.728 176.870 0.264 0.000 1.077 23 L CA 1.184 56.273 54.840 0.414 0.000 0.747 23 L CB -0.514 41.731 42.059 0.309 0.000 0.896 23 L HN 0.243 nan 8.230 nan 0.000 0.432 24 Q N 0.777 120.666 119.800 0.148 0.000 2.061 24 Q HA -0.249 4.094 4.340 0.005 0.000 0.204 24 Q C 2.098 178.126 176.000 0.047 0.000 0.984 24 Q CA 1.845 57.706 55.803 0.098 0.000 0.846 24 Q CB -0.027 28.746 28.738 0.058 0.000 0.902 24 Q HN 0.350 nan 8.270 nan 0.000 0.421 25 K N -0.914 119.463 120.400 -0.038 0.000 2.097 25 K HA -0.161 4.162 4.320 0.005 0.000 0.206 25 K C 1.236 177.637 176.600 -0.331 0.000 1.049 25 K CA 1.575 57.729 56.287 -0.222 0.000 0.933 25 K CB -0.064 32.205 32.500 -0.385 0.000 0.717 25 K HN 0.512 nan 8.250 nan 0.000 0.442 26 H N -0.788 118.313 119.070 0.052 0.000 2.594 26 H HA 0.267 4.827 4.556 0.008 0.000 0.279 26 H C -0.285 175.192 175.328 0.249 0.000 1.042 26 H CA -0.171 55.943 56.048 0.110 0.000 1.177 26 H CB 0.357 30.131 29.762 0.021 0.000 1.524 26 H HN -0.080 nan 8.280 nan 0.000 0.537 27 L N 3.108 124.505 121.223 0.289 0.000 2.317 27 L HA 0.387 4.731 4.340 0.005 0.000 0.281 27 L C -2.206 174.766 176.870 0.171 0.000 1.024 27 L CA -2.111 52.892 54.840 0.270 0.000 0.810 27 L CB 1.834 44.047 42.059 0.258 0.000 1.240 27 L HN 0.008 nan 8.230 nan 0.000 0.427 28 P HA 0.143 nan 4.420 nan 0.000 0.292 28 P C -0.519 176.852 177.300 0.119 0.000 1.287 28 P CA -0.250 62.916 63.100 0.111 0.000 0.800 28 P CB 1.186 32.941 31.700 0.092 0.000 0.945 29 N N 0.747 119.517 118.700 0.117 0.000 2.756 29 N HA -0.159 4.584 4.740 0.005 0.000 0.248 29 N C -1.270 174.363 175.510 0.204 0.000 1.062 29 N CA 0.369 53.504 53.050 0.142 0.000 0.696 29 N CB -1.746 36.816 38.487 0.124 0.000 0.946 29 N HN 0.499 nan 8.380 nan 0.000 0.548 30 C N 0.697 120.108 119.300 0.186 0.000 2.351 30 C HA 0.815 5.278 4.460 0.005 0.000 0.326 30 C C 0.453 175.553 174.990 0.183 0.000 1.272 30 C CA -0.166 58.970 59.018 0.196 0.000 1.650 30 C CB 0.811 28.649 27.740 0.163 0.000 2.257 30 C HN 0.511 nan 8.230 nan 0.000 0.505 31 S N 2.385 118.186 115.700 0.169 0.000 2.648 31 S HA 0.848 5.321 4.470 0.005 0.000 0.305 31 S C -1.146 173.450 174.600 -0.007 0.000 1.094 31 S CA -0.563 57.700 58.200 0.105 0.000 0.983 31 S CB 1.857 65.158 63.200 0.169 0.000 1.101 31 S HN 0.681 nan 8.310 nan 0.000 0.514 32 V N 2.103 122.022 119.914 0.007 0.000 2.686 32 V HA 0.528 4.651 4.120 0.005 0.000 0.306 32 V C -1.102 175.007 176.094 0.024 0.000 1.065 32 V CA -0.483 61.822 62.300 0.008 0.000 0.894 32 V CB 1.551 33.399 31.823 0.041 0.000 1.004 32 V HN 0.752 nan 8.190 nan 0.000 0.424 33 I N 2.753 123.338 120.570 0.025 0.000 2.436 33 I HA 0.482 4.655 4.170 0.005 0.000 0.289 33 I C -0.077 176.115 176.117 0.126 0.000 1.010 33 I CA -0.276 61.081 61.300 0.095 0.000 1.098 33 I CB 2.178 40.211 38.000 0.056 0.000 1.266 33 I HN 0.486 nan 8.210 nan 0.000 0.434 34 S N 4.272 120.080 115.700 0.181 0.000 2.442 34 S HA 0.147 4.620 4.470 0.005 0.000 0.297 34 S C 0.739 175.499 174.600 0.267 0.000 1.131 34 S CA -0.495 57.807 58.200 0.171 0.000 1.092 34 S CB 1.676 64.950 63.200 0.124 0.000 0.998 34 S HN 0.718 nan 8.310 nan 0.000 0.478 35 Q N 2.286 122.203 119.800 0.194 0.000 2.364 35 Q HA -0.162 4.181 4.340 0.005 0.000 0.209 35 Q C 0.433 176.535 176.000 0.170 0.000 0.977 35 Q CA 1.446 57.349 55.803 0.166 0.000 0.885 35 Q CB 0.074 28.842 28.738 0.051 0.000 0.941 35 Q HN 0.669 nan 8.270 nan 0.000 0.464 36 D N 0.465 120.985 120.400 0.199 0.000 2.347 36 D HA -0.092 4.551 4.640 0.005 0.000 0.215 36 D C 0.494 176.942 176.300 0.247 0.000 0.976 36 D CA 0.521 54.680 54.000 0.266 0.000 0.884 36 D CB 0.116 41.109 40.800 0.321 0.000 0.915 36 D HN 0.366 nan 8.370 nan 0.000 0.526 37 D N -0.092 120.364 120.400 0.094 0.000 2.349 37 D HA -0.023 4.620 4.640 0.005 0.000 0.224 37 D C 0.489 176.536 176.300 -0.421 0.000 1.029 37 D CA 0.234 54.130 54.000 -0.174 0.000 0.879 37 D CB -0.025 40.564 40.800 -0.352 0.000 0.906 37 D HN 0.266 nan 8.370 nan 0.000 0.528 38 F N -0.290 119.666 119.950 0.010 0.000 2.855 38 F HA 0.267 4.796 4.527 0.004 0.000 0.317 38 F C 0.201 175.968 175.800 -0.055 0.000 1.169 38 F CA -0.663 57.317 58.000 -0.034 0.000 1.299 38 F CB -0.072 38.869 39.000 -0.098 0.000 0.962 38 F HN -0.266 nan 8.300 nan 0.000 0.506 39 F N 1.563 121.624 119.950 0.186 0.000 2.427 39 F HA 0.275 4.804 4.527 0.003 0.000 0.352 39 F C 1.060 176.955 175.800 0.158 0.000 1.100 39 F CA -0.646 57.474 58.000 0.201 0.000 1.191 39 F CB 0.647 39.777 39.000 0.217 0.000 1.128 39 F HN -0.152 nan 8.300 nan 0.000 0.533 40 K N 5.208 125.830 120.400 0.372 0.000 2.380 40 K HA 0.090 4.413 4.320 0.005 0.000 0.267 40 K C -2.203 174.529 176.600 0.219 0.000 0.990 40 K CA -1.323 55.099 56.287 0.225 0.000 0.946 40 K CB -0.071 32.522 32.500 0.156 0.000 0.937 40 K HN 0.305 nan 8.250 nan 0.000 0.491 41 P HA -0.069 nan 4.420 nan 0.000 0.269 41 P C 0.195 177.562 177.300 0.111 0.000 1.209 41 P CA 0.231 63.403 63.100 0.119 0.000 0.776 41 P CB 0.725 32.472 31.700 0.078 0.000 0.876 42 E N 1.575 121.848 120.200 0.121 0.000 2.169 42 E HA -0.255 4.098 4.350 0.005 0.000 0.202 42 E C 1.690 178.319 176.600 0.048 0.000 1.016 42 E CA 2.088 58.558 56.400 0.116 0.000 0.817 42 E CB -0.132 29.631 29.700 0.105 0.000 0.736 42 E HN 0.560 nan 8.360 nan 0.000 0.462 43 S N -0.488 115.237 115.700 0.040 0.000 2.515 43 S HA -0.087 4.386 4.470 0.005 0.000 0.231 43 S C 1.405 176.013 174.600 0.014 0.000 0.987 43 S CA 0.781 58.994 58.200 0.023 0.000 0.936 43 S CB 0.055 63.270 63.200 0.024 0.000 0.766 43 S HN 0.278 nan 8.310 nan 0.000 0.528 44 E N 0.091 120.301 120.200 0.018 0.000 2.472 44 E HA 0.229 4.582 4.350 0.005 0.000 0.196 44 E C -0.138 176.450 176.600 -0.020 0.000 1.033 44 E CA -0.239 56.169 56.400 0.013 0.000 0.886 44 E CB 0.272 29.995 29.700 0.038 0.000 0.944 44 E HN 0.466 nan 8.360 nan 0.000 0.492 45 I N 1.873 122.400 120.570 -0.072 0.000 2.764 45 I HA 0.139 4.312 4.170 0.005 0.000 0.294 45 I C 0.600 176.646 176.117 -0.117 0.000 1.045 45 I CA 0.057 61.250 61.300 -0.180 0.000 1.340 45 I CB 0.674 38.395 38.000 -0.465 0.000 1.436 45 I HN -0.055 nan 8.210 nan 0.000 0.567 46 E N 1.719 121.853 120.200 -0.110 0.000 2.263 46 E HA 0.497 4.850 4.350 0.005 0.000 0.264 46 E C -0.638 175.938 176.600 -0.039 0.000 0.923 46 E CA -0.748 55.623 56.400 -0.048 0.000 0.802 46 E CB 2.186 31.879 29.700 -0.011 0.000 1.228 46 E HN 0.640 nan 8.360 nan 0.000 0.417 47 T N -0.857 113.693 114.554 -0.006 0.000 2.792 47 T HA 0.298 4.651 4.350 0.005 0.000 0.280 47 T C -0.302 174.422 174.700 0.040 0.000 0.990 47 T CA -1.102 61.010 62.100 0.020 0.000 0.960 47 T CB 0.975 69.848 68.868 0.009 0.000 0.939 47 T HN 0.445 nan 8.240 nan 0.000 0.439 48 D N 2.785 123.236 120.400 0.085 0.000 2.393 48 D HA 0.168 4.811 4.640 0.005 0.000 0.246 48 D C 1.241 177.566 176.300 0.043 0.000 1.275 48 D CA -0.649 53.406 54.000 0.092 0.000 0.979 48 D CB 0.658 41.562 40.800 0.174 0.000 1.101 48 D HN 0.614 nan 8.370 nan 0.000 0.505 49 K N -0.619 119.806 120.400 0.041 0.000 2.127 49 K HA -0.164 4.159 4.320 0.005 0.000 0.208 49 K C 1.030 177.609 176.600 -0.036 0.000 1.047 49 K CA 1.515 57.807 56.287 0.010 0.000 0.927 49 K CB -0.405 32.110 32.500 0.025 0.000 0.716 49 K HN 0.375 nan 8.250 nan 0.000 0.450 50 N N 0.107 118.767 118.700 -0.066 0.000 2.314 50 N HA 0.031 4.775 4.740 0.005 0.000 0.200 50 N C 0.401 175.642 175.510 -0.450 0.000 1.135 50 N CA 0.812 53.721 53.050 -0.235 0.000 0.835 50 N CB 1.128 39.467 38.487 -0.246 0.000 0.989 50 N HN 0.393 nan 8.380 nan 0.000 0.478 51 G N 1.110 109.766 108.800 -0.240 0.000 2.225 51 G HA2 -0.276 3.688 3.960 0.005 0.000 0.264 51 G HA3 -0.276 3.688 3.960 0.005 0.000 0.264 51 G C -0.382 174.435 174.900 -0.137 0.000 1.060 51 G CA -0.348 44.638 45.100 -0.191 0.000 0.833 51 G HN 0.382 nan 8.290 nan 0.000 0.498 52 F N -0.001 119.985 119.950 0.060 0.000 2.375 52 F HA 0.482 5.013 4.527 0.007 0.000 0.361 52 F C 1.175 176.967 175.800 -0.013 0.000 1.117 52 F CA -1.310 56.748 58.000 0.096 0.000 1.037 52 F CB 1.136 40.222 39.000 0.144 0.000 1.192 52 F HN -0.078 nan 8.300 nan 0.000 0.452 53 L N 4.881 126.216 121.223 0.186 0.000 2.559 53 L HA -0.024 4.319 4.340 0.005 0.000 0.274 53 L C 0.399 177.187 176.870 -0.136 0.000 1.205 53 L CA -0.201 54.645 54.840 0.010 0.000 0.907 53 L CB 0.234 42.326 42.059 0.055 0.000 1.153 53 L HN 0.497 nan 8.230 nan 0.000 0.490 54 Q N 4.526 124.224 119.800 -0.170 0.000 2.815 54 Q HA 0.014 4.357 4.340 0.005 0.000 0.235 54 Q C -0.055 175.952 176.000 0.013 0.000 1.354 54 Q CA 0.423 56.192 55.803 -0.057 0.000 0.953 54 Q CB -0.085 28.689 28.738 0.061 0.000 1.613 54 Q HN 0.575 nan 8.270 nan 0.000 0.572 55 Y N -0.390 120.083 120.300 0.289 0.000 2.503 55 Y HA 0.020 4.574 4.550 0.006 0.000 0.277 55 Y C 0.581 176.821 175.900 0.566 0.000 1.102 55 Y CA 0.097 58.418 58.100 0.367 0.000 1.261 55 Y CB 0.906 39.459 38.460 0.155 0.000 1.096 55 Y HN 0.323 nan 8.280 nan 0.000 0.546 56 D N 0.705 121.554 120.400 0.747 0.000 3.060 56 D HA 0.170 4.813 4.640 0.005 0.000 0.245 56 D C -0.785 175.701 176.300 0.310 0.000 1.274 56 D CA 0.292 54.644 54.000 0.588 0.000 0.864 56 D CB -0.016 40.941 40.800 0.262 0.000 1.073 56 D HN 0.002 nan 8.370 nan 0.000 0.473 57 V N -3.178 116.914 119.914 0.297 0.000 3.049 57 V HA 0.324 4.447 4.120 0.005 0.000 0.309 57 V C 1.131 177.266 176.094 0.069 0.000 1.148 57 V CA -1.013 61.355 62.300 0.114 0.000 0.990 57 V CB 1.750 33.655 31.823 0.137 0.000 1.039 57 V HN -0.051 nan 8.190 nan 0.000 0.430 58 L N 0.018 121.229 121.223 -0.021 0.000 2.127 58 L HA -0.123 4.220 4.340 0.005 0.000 0.211 58 L C 2.386 179.258 176.870 0.004 0.000 1.089 58 L CA 1.713 56.520 54.840 -0.055 0.000 0.757 58 L CB -0.269 41.784 42.059 -0.010 0.000 0.899 58 L HN 0.872 nan 8.230 nan 0.000 0.434 59 E N 0.086 120.316 120.200 0.051 0.000 2.333 59 E HA -0.154 4.199 4.350 0.005 0.000 0.198 59 E C 1.833 178.481 176.600 0.079 0.000 1.007 59 E CA 0.980 57.417 56.400 0.062 0.000 0.845 59 E CB -0.168 29.571 29.700 0.064 0.000 0.766 59 E HN 0.436 nan 8.360 nan 0.000 0.507 60 A N -0.217 122.681 122.820 0.131 0.000 2.307 60 A HA 0.258 4.582 4.320 0.005 0.000 0.218 60 A C 0.152 177.890 177.584 0.257 0.000 1.228 60 A CA 0.075 52.242 52.037 0.216 0.000 0.857 60 A CB 0.005 19.222 19.000 0.362 0.000 0.897 60 A HN 0.094 nan 8.150 nan 0.000 0.495 61 L N -0.157 121.111 121.223 0.076 0.000 2.370 61 L HA 0.411 4.755 4.340 0.005 0.000 0.266 61 L C -0.199 176.670 176.870 -0.001 0.000 1.002 61 L CA -0.779 54.046 54.840 -0.025 0.000 0.818 61 L CB 1.628 43.554 42.059 -0.221 0.000 1.325 61 L HN 0.075 nan 8.230 nan 0.000 0.418 69 A N 1.981 124.837 122.820 0.061 0.000 1.940 69 A HA 0.089 4.412 4.320 0.005 0.000 0.219 69 A C 1.799 179.456 177.584 0.122 0.000 1.176 69 A CA 1.777 53.893 52.037 0.130 0.000 0.631 69 A CB -0.852 18.277 19.000 0.215 0.000 0.814 69 A HN 0.654 nan 8.150 nan 0.000 0.446 70 I N -0.618 119.977 120.570 0.042 0.000 2.617 70 I HA -0.131 4.042 4.170 0.005 0.000 0.256 70 I C 2.395 178.592 176.117 0.134 0.000 1.167 70 I CA 1.036 62.373 61.300 0.062 0.000 1.469 70 I CB -0.151 37.812 38.000 -0.062 0.000 1.098 70 I HN 0.197 nan 8.210 nan 0.000 0.436 71 S N 0.115 115.862 115.700 0.077 0.000 2.387 71 S HA -0.134 4.339 4.470 0.005 0.000 0.226 71 S C 2.193 176.845 174.600 0.087 0.000 1.026 71 S CA 1.019 59.259 58.200 0.066 0.000 0.972 71 S CB -0.319 62.899 63.200 0.029 0.000 0.814 71 S HN 0.474 nan 8.310 nan 0.000 0.477 72 C N 0.414 119.778 119.300 0.106 0.000 2.413 72 C HA -0.055 4.408 4.460 0.005 0.000 0.277 72 C C 1.657 176.712 174.990 0.108 0.000 1.228 72 C CA -0.515 58.561 59.018 0.097 0.000 1.731 72 C CB -1.143 26.665 27.740 0.114 0.000 2.042 72 C HN 0.751 nan 8.230 nan 0.000 0.468 76 S N 0.922 116.480 115.700 -0.236 0.000 2.474 76 S HA 0.211 4.684 4.470 0.005 0.000 0.235 76 S C 1.962 176.330 174.600 -0.386 0.000 0.997 76 S CA 0.760 58.846 58.200 -0.190 0.000 0.949 76 S CB -0.100 63.039 63.200 -0.101 0.000 0.766 76 S HN 0.609 nan 8.310 nan 0.000 0.517 77 A N 2.344 124.808 122.820 -0.594 0.000 2.016 77 A HA 0.145 4.468 4.320 0.005 0.000 0.217 77 A C 2.087 179.380 177.584 -0.485 0.000 1.162 77 A CA 0.367 52.003 52.037 -0.669 0.000 0.662 77 A CB -0.458 17.861 19.000 -1.134 0.000 0.812 77 A HN 0.592 nan 8.150 nan 0.000 0.450 78 R N 0.161 120.300 120.500 -0.601 0.000 2.362 78 R HA 0.047 4.390 4.340 0.005 0.000 0.204 78 R C -0.416 175.587 176.300 -0.494 0.000 1.088 78 R CA 0.359 56.144 56.100 -0.524 0.000 1.121 78 R CB -0.354 29.638 30.300 -0.512 0.000 0.954 78 R HN 0.593 nan 8.270 nan 0.000 0.478 93 P HA 0.366 nan 4.420 nan 0.000 0.268 93 P C -1.081 176.524 177.300 0.508 0.000 1.204 93 P CA 0.277 63.556 63.100 0.298 0.000 0.768 93 P CB 0.465 32.221 31.700 0.093 0.000 0.842 94 I N 3.329 124.209 120.570 0.517 0.000 2.466 94 I HA 0.358 4.531 4.170 0.005 0.000 0.289 94 I C -0.667 175.544 176.117 0.156 0.000 1.026 94 I CA -0.936 60.589 61.300 0.376 0.000 1.078 94 I CB 1.903 40.070 38.000 0.277 0.000 1.249 94 I HN 0.129 nan 8.210 nan 0.000 0.429 95 L N 8.111 129.219 121.223 -0.191 0.000 2.319 95 L HA 0.590 4.933 4.340 0.005 0.000 0.281 95 L C -0.884 175.870 176.870 -0.193 0.000 1.005 95 L CA -0.097 54.392 54.840 -0.584 0.000 0.828 95 L CB 1.150 42.344 42.059 -1.441 0.000 1.227 95 L HN 0.400 nan 8.230 nan 0.000 0.415 96 I N 6.400 126.918 120.570 -0.086 0.000 2.331 96 I HA 0.348 4.521 4.170 0.005 0.000 0.292 96 I C -0.475 175.662 176.117 0.035 0.000 0.998 96 I CA -0.332 60.998 61.300 0.049 0.000 1.267 96 I CB 1.239 39.291 38.000 0.088 0.000 1.386 96 I HN 0.510 nan 8.210 nan 0.000 0.476 97 I N 6.466 127.111 120.570 0.126 0.000 2.371 97 I HA 0.179 4.352 4.170 0.005 0.000 0.282 97 I C -0.277 175.922 176.117 0.137 0.000 1.031 97 I CA -0.582 60.803 61.300 0.143 0.000 1.180 97 I CB 1.065 39.231 38.000 0.276 0.000 1.336 97 I HN 0.571 nan 8.210 nan 0.000 0.467 98 E N 5.578 125.835 120.200 0.095 0.000 2.191 98 E HA 0.866 5.219 4.350 0.005 0.000 0.278 98 E C -0.318 176.325 176.600 0.071 0.000 0.972 98 E CA -0.701 55.742 56.400 0.071 0.000 0.804 98 E CB 1.980 31.723 29.700 0.072 0.000 1.110 98 E HN 0.632 nan 8.360 nan 0.000 0.394 99 G N 1.702 110.524 108.800 0.038 0.000 2.616 99 G HA2 0.299 4.262 3.960 0.005 0.000 0.294 99 G HA3 0.299 4.262 3.960 0.005 0.000 0.294 99 G C -0.454 174.484 174.900 0.063 0.000 1.489 99 G CA -0.603 44.543 45.100 0.077 0.000 0.836 99 G HN 0.661 nan 8.290 nan 0.000 0.527 100 F N -0.180 119.723 119.950 -0.078 0.000 2.558 100 F HA 0.524 5.053 4.527 0.004 0.000 0.298 100 F C 0.477 176.120 175.800 -0.262 0.000 1.119 100 F CA 0.134 58.085 58.000 -0.081 0.000 1.451 100 F CB 0.327 39.324 39.000 -0.005 0.000 1.091 100 F HN 0.191 nan 8.300 nan 0.000 0.563 101 L N 1.777 122.375 121.223 -1.042 0.000 2.480 101 L HA 0.408 4.751 4.340 0.005 0.000 0.253 101 L C -0.275 176.259 176.870 -0.560 0.000 1.324 101 L CA -0.176 53.911 54.840 -1.255 0.000 0.916 101 L CB 1.156 42.310 42.059 -1.508 0.000 1.160 101 L HN 0.243 nan 8.230 nan 0.000 0.503 102 L N 0.371 121.428 121.223 -0.276 0.000 2.526 102 L HA 0.211 4.555 4.340 0.005 0.000 0.210 102 L C 0.817 177.891 176.870 0.339 0.000 1.048 102 L CA 0.295 55.106 54.840 -0.048 0.000 0.852 102 L CB -0.041 41.860 42.059 -0.263 0.000 1.128 102 L HN 0.284 nan 8.230 nan 0.000 0.482 103 F N 1.424 121.676 119.950 0.503 0.000 2.769 103 F HA 0.045 4.574 4.527 0.002 0.000 0.304 103 F C 1.579 177.628 175.800 0.414 0.000 1.158 103 F CA -0.182 58.107 58.000 0.482 0.000 1.398 103 F CB -0.921 38.190 39.000 0.186 0.000 1.094 103 F HN 0.314 nan 8.300 nan 0.000 0.553 104 N N -1.344 117.701 118.700 0.576 0.000 2.159 104 N HA -0.047 4.697 4.740 0.005 0.000 0.217 104 N C -0.482 175.227 175.510 0.331 0.000 1.223 104 N CA -0.158 53.132 53.050 0.399 0.000 0.896 104 N CB -0.393 38.350 38.487 0.428 0.000 1.064 104 N HN 0.195 nan 8.380 nan 0.000 0.518 105 Y N 2.827 123.261 120.300 0.223 0.000 2.504 105 Y HA 0.363 4.916 4.550 0.005 0.000 0.339 105 Y C 1.080 177.073 175.900 0.156 0.000 0.974 105 Y CA -0.957 57.219 58.100 0.127 0.000 1.232 105 Y CB 0.912 39.412 38.460 0.067 0.000 1.108 105 Y HN -0.250 nan 8.280 nan 0.000 0.509 106 K N 4.486 124.784 120.400 -0.170 0.000 2.113 106 K HA -0.136 4.187 4.320 0.005 0.000 0.208 106 K C -0.855 175.613 176.600 -0.221 0.000 1.047 106 K CA 1.467 57.677 56.287 -0.128 0.000 0.928 106 K CB -1.412 31.010 32.500 -0.130 0.000 0.716 106 K HN 0.542 nan 8.250 nan 0.000 0.446 107 P HA -0.096 nan 4.420 nan 0.000 0.219 107 P C 1.337 178.486 177.300 -0.252 0.000 1.146 107 P CA 0.997 63.904 63.100 -0.321 0.000 0.808 107 P CB 0.045 31.517 31.700 -0.380 0.000 0.779 108 L N -1.375 119.726 121.223 -0.203 0.000 2.341 108 L HA -0.058 4.285 4.340 0.005 0.000 0.214 108 L C 1.699 178.112 176.870 -0.762 0.000 1.115 108 L CA 0.745 55.302 54.840 -0.472 0.000 0.820 108 L CB -0.747 41.130 42.059 -0.304 0.000 0.944 108 L HN -0.104 nan 8.230 nan 0.000 0.452 109 D N -0.068 120.107 120.400 -0.375 0.000 2.149 109 D HA -0.215 4.428 4.640 0.005 0.000 0.194 109 D C 1.895 177.774 176.300 -0.702 0.000 1.001 109 D CA 2.040 55.690 54.000 -0.583 0.000 0.849 109 D CB -0.344 40.348 40.800 -0.180 0.000 0.939 109 D HN 0.340 nan 8.370 nan 0.000 0.449 110 T N -2.473 111.797 114.554 -0.473 0.000 3.235 110 T HA 0.278 4.631 4.350 0.005 0.000 0.251 110 T C 1.559 176.022 174.700 -0.395 0.000 1.060 110 T CA -0.126 61.753 62.100 -0.368 0.000 0.949 110 T CB -0.228 68.500 68.868 -0.233 0.000 1.020 110 T HN 0.141 nan 8.240 nan 0.000 0.564 111 I N -1.662 118.558 120.570 -0.584 0.000 4.124 111 I HA 0.312 4.485 4.170 0.005 0.000 0.311 111 I C 0.230 176.060 176.117 -0.479 0.000 1.259 111 I CA -0.884 60.096 61.300 -0.533 0.000 1.315 111 I CB 0.389 38.012 38.000 -0.628 0.000 1.223 111 I HN 0.266 nan 8.210 nan 0.000 0.441 112 W N 2.857 123.948 121.300 -0.348 0.000 2.314 112 W HA -0.036 4.629 4.660 0.009 0.000 0.339 112 W C 1.343 177.634 176.519 -0.379 0.000 1.293 112 W CA -0.177 56.960 57.345 -0.347 0.000 1.288 112 W CB 0.154 29.340 29.460 -0.456 0.000 1.186 112 W HN 0.035 nan 8.180 nan 0.000 0.566 113 N N 1.029 119.643 118.700 -0.142 0.000 2.397 113 N HA 0.089 4.832 4.740 0.005 0.000 0.190 113 N C -0.238 175.086 175.510 -0.309 0.000 1.099 113 N CA 0.322 53.113 53.050 -0.432 0.000 0.876 113 N CB 0.451 38.259 38.487 -1.131 0.000 1.143 113 N HN 0.292 nan 8.380 nan 0.000 0.468 114 R N -0.141 120.260 120.500 -0.166 0.000 2.522 114 R HA 0.330 4.673 4.340 0.005 0.000 0.273 114 R C -1.821 174.330 176.300 -0.249 0.000 1.133 114 R CA -0.200 55.807 56.100 -0.154 0.000 0.969 114 R CB 1.197 31.532 30.300 0.058 0.000 1.235 114 R HN -0.210 nan 8.270 nan 0.000 0.433 115 S N 3.159 118.584 115.700 -0.459 0.000 2.502 115 S HA 0.603 5.076 4.470 0.005 0.000 0.304 115 S C -1.462 172.766 174.600 -0.621 0.000 1.097 115 S CA -0.577 57.311 58.200 -0.520 0.000 1.045 115 S CB 0.865 63.659 63.200 -0.677 0.000 1.019 115 S HN 0.425 nan 8.310 nan 0.000 0.481 116 Y N 1.138 121.446 120.300 0.014 0.000 2.446 116 Y HA 0.628 5.188 4.550 0.016 0.000 0.345 116 Y C -0.765 175.244 175.900 0.181 0.000 0.984 116 Y CA -1.006 57.118 58.100 0.041 0.000 1.058 116 Y CB 1.519 40.015 38.460 0.060 0.000 1.220 116 Y HN 0.684 nan 8.280 nan 0.000 0.455 117 F N 4.086 124.075 119.950 0.065 0.000 2.577 117 F HA 0.522 5.054 4.527 0.009 0.000 0.344 117 F C -1.427 174.462 175.800 0.148 0.000 1.145 117 F CA -0.772 57.275 58.000 0.079 0.000 0.996 117 F CB 0.655 39.542 39.000 -0.188 0.000 1.248 117 F HN 0.356 nan 8.300 nan 0.000 0.447 118 L N 5.219 126.304 121.223 -0.230 0.000 2.367 118 L HA 0.395 4.739 4.340 0.005 0.000 0.275 118 L C 0.026 176.842 176.870 -0.091 0.000 1.129 118 L CA 0.141 54.928 54.840 -0.087 0.000 0.839 118 L CB 1.146 43.153 42.059 -0.086 0.000 1.133 118 L HN 0.567 nan 8.230 nan 0.000 0.453 119 T N 4.244 118.874 114.554 0.127 0.000 2.824 119 T HA 0.621 4.974 4.350 0.005 0.000 0.282 119 T C -0.856 173.933 174.700 0.148 0.000 0.993 119 T CA -0.361 61.864 62.100 0.208 0.000 0.967 119 T CB 1.905 70.986 68.868 0.356 0.000 0.960 119 T HN 0.222 nan 8.240 nan 0.000 0.441 120 I N 4.180 124.835 120.570 0.142 0.000 2.619 120 I HA 0.529 4.702 4.170 0.005 0.000 0.292 120 I C -2.534 173.705 176.117 0.203 0.000 1.100 120 I CA -2.417 58.960 61.300 0.129 0.000 1.043 120 I CB 2.038 40.083 38.000 0.076 0.000 1.239 120 I HN 0.388 nan 8.210 nan 0.000 0.420 121 P HA 0.095 nan 4.420 nan 0.000 0.270 121 P C 0.088 177.477 177.300 0.148 0.000 1.223 121 P CA 0.127 63.344 63.100 0.196 0.000 0.785 121 P CB 0.308 32.081 31.700 0.122 0.000 0.923 122 Y N 2.052 122.311 120.300 -0.068 0.000 2.081 122 Y HA -0.339 4.215 4.550 0.006 0.000 0.280 122 Y C 1.812 177.533 175.900 -0.297 0.000 1.163 122 Y CA 2.111 59.887 58.100 -0.540 0.000 1.135 122 Y CB -0.398 37.637 38.460 -0.708 0.000 0.970 122 Y HN 0.368 nan 8.280 nan 0.000 0.498 123 E N 0.092 120.209 120.200 -0.138 0.000 2.110 123 E HA -0.198 4.155 4.350 0.005 0.000 0.193 123 E C 2.035 178.492 176.600 -0.239 0.000 0.988 123 E CA 1.466 57.743 56.400 -0.204 0.000 0.804 123 E CB -0.315 29.375 29.700 -0.017 0.000 0.745 123 E HN 0.536 nan 8.360 nan 0.000 0.458 124 E N 0.270 120.386 120.200 -0.139 0.000 2.072 124 E HA -0.123 4.230 4.350 0.005 0.000 0.190 124 E C 1.969 178.483 176.600 -0.144 0.000 0.982 124 E CA 1.032 57.367 56.400 -0.108 0.000 0.803 124 E CB -0.644 29.036 29.700 -0.033 0.000 0.755 124 E HN 0.339 nan 8.360 nan 0.000 0.453 125 C N 0.655 119.878 119.300 -0.128 0.000 2.429 125 C HA -0.018 4.445 4.460 0.005 0.000 0.277 125 C C 2.623 177.415 174.990 -0.330 0.000 1.262 125 C CA 1.522 60.496 59.018 -0.073 0.000 1.733 125 C CB -0.919 26.931 27.740 0.183 0.000 2.010 125 C HN 0.487 nan 8.230 nan 0.000 0.483 126 K N 0.162 120.124 120.400 -0.730 0.000 2.057 126 K HA -0.162 4.161 4.320 0.005 0.000 0.207 126 K C 2.612 178.786 176.600 -0.710 0.000 1.049 126 K CA 1.321 56.780 56.287 -1.379 0.000 0.931 126 K CB -0.428 31.225 32.500 -1.411 0.000 0.714 126 K HN 0.540 nan 8.250 nan 0.000 0.440 127 R N 0.596 120.834 120.500 -0.437 0.000 2.062 127 R HA -0.100 4.243 4.340 0.005 0.000 0.231 127 R C 2.312 178.499 176.300 -0.188 0.000 1.136 127 R CA 1.522 57.466 56.100 -0.260 0.000 0.948 127 R CB -0.058 30.132 30.300 -0.184 0.000 0.845 127 R HN 0.161 nan 8.270 nan 0.000 0.430 128 R N -0.119 120.286 120.500 -0.157 0.000 2.083 128 R HA -0.176 4.167 4.340 0.005 0.000 0.237 128 R C 2.450 178.709 176.300 -0.070 0.000 1.137 128 R CA 1.851 57.897 56.100 -0.091 0.000 0.951 128 R CB -0.424 29.842 30.300 -0.058 0.000 0.851 128 R HN 0.123 nan 8.270 nan 0.000 0.434 129 R N 1.242 121.685 120.500 -0.095 0.000 2.117 129 R HA -0.151 4.192 4.340 0.005 0.000 0.243 129 R C 2.151 178.462 176.300 0.018 0.000 1.143 129 R CA 2.190 58.287 56.100 -0.005 0.000 0.968 129 R CB -0.373 29.852 30.300 -0.126 0.000 0.863 129 R HN 0.302 nan 8.270 nan 0.000 0.444 130 S N -1.486 114.153 115.700 -0.101 0.000 2.515 130 S HA -0.099 4.374 4.470 0.005 0.000 0.231 130 S C 1.712 176.294 174.600 -0.030 0.000 0.987 130 S CA 1.049 59.210 58.200 -0.065 0.000 0.936 130 S CB -0.431 62.698 63.200 -0.119 0.000 0.766 130 S HN 0.593 nan 8.310 nan 0.000 0.528 131 T N -1.224 113.309 114.554 -0.036 0.000 3.081 131 T HA 0.218 4.571 4.350 0.005 0.000 0.255 131 T C 0.673 175.345 174.700 -0.048 0.000 1.113 131 T CA -0.310 61.764 62.100 -0.042 0.000 1.082 131 T CB -0.240 68.596 68.868 -0.053 0.000 0.939 131 T HN 0.397 nan 8.240 nan 0.000 0.506 132 R N 0.978 121.459 120.500 -0.031 0.000 2.393 132 R HA 0.565 4.908 4.340 0.005 0.000 0.310 132 R C -1.483 174.765 176.300 -0.086 0.000 0.968 132 R CA -0.594 55.426 56.100 -0.134 0.000 0.867 132 R CB 1.408 31.550 30.300 -0.263 0.000 1.124 132 R HN 0.104 nan 8.270 nan 0.000 0.450 133 V N 6.299 126.123 119.914 -0.150 0.000 2.348 133 V HA 0.247 4.370 4.120 0.005 0.000 0.270 133 V C -0.510 175.498 176.094 -0.143 0.000 1.037 133 V CA -0.480 61.785 62.300 -0.059 0.000 0.872 133 V CB 0.263 32.051 31.823 -0.059 0.000 1.002 133 V HN 0.653 nan 8.190 nan 0.000 0.464 134 Y N 2.735 122.969 120.300 -0.110 0.000 2.344 134 Y HA 0.611 5.164 4.550 0.004 0.000 0.330 134 Y C 0.515 176.315 175.900 -0.167 0.000 1.330 134 Y CA -0.763 57.242 58.100 -0.158 0.000 1.479 134 Y CB 0.748 39.087 38.460 -0.202 0.000 1.428 134 Y HN 0.520 nan 8.280 nan 0.000 0.544 135 Q N 2.482 122.258 119.800 -0.041 0.000 2.350 135 Q HA 0.378 4.721 4.340 0.005 0.000 0.255 135 Q C -2.948 172.954 176.000 -0.163 0.000 0.951 135 Q CA -2.114 53.633 55.803 -0.092 0.000 0.751 135 Q CB 1.006 29.696 28.738 -0.081 0.000 1.296 135 Q HN 0.356 nan 8.270 nan 0.000 0.453 136 P HA 0.268 nan 4.420 nan 0.000 0.269 136 P C -2.525 174.693 177.300 -0.137 0.000 1.209 136 P CA -1.069 61.965 63.100 -0.109 0.000 0.776 136 P CB 0.152 31.813 31.700 -0.065 0.000 0.876 137 P HA 0.070 nan 4.420 nan 0.000 0.269 137 P C -0.422 176.791 177.300 -0.145 0.000 1.215 137 P CA 0.181 63.245 63.100 -0.060 0.000 0.780 137 P CB 0.211 31.892 31.700 -0.031 0.000 0.898 138 D N 0.567 120.900 120.400 -0.112 0.000 2.487 138 D HA 0.041 4.684 4.640 0.005 0.000 0.243 138 D C 0.687 176.947 176.300 -0.066 0.000 1.154 138 D CA 0.571 54.483 54.000 -0.147 0.000 0.876 138 D CB 0.181 41.005 40.800 0.040 0.000 1.161 138 D HN 0.283 nan 8.370 nan 0.000 0.478 139 S N 2.462 118.105 115.700 -0.095 0.000 2.624 139 S HA 0.420 4.893 4.470 0.005 0.000 0.263 139 S C -2.495 172.220 174.600 0.192 0.000 1.287 139 S CA -1.310 56.929 58.200 0.065 0.000 0.990 139 S CB 0.670 63.944 63.200 0.124 0.000 0.950 139 S HN 0.093 nan 8.310 nan 0.000 0.561 140 P HA 0.283 nan 4.420 nan 0.000 0.265 140 P C 0.871 178.342 177.300 0.285 0.000 1.222 140 P CA 1.189 64.397 63.100 0.181 0.000 0.767 140 P CB 0.077 31.851 31.700 0.123 0.000 0.801 141 G N 2.747 111.707 108.800 0.267 0.000 2.159 141 G HA2 -0.394 3.569 3.960 0.005 0.000 0.256 141 G HA3 -0.394 3.569 3.960 0.005 0.000 0.256 141 G C 0.869 175.939 174.900 0.285 0.000 0.977 141 G CA 0.245 45.522 45.100 0.294 0.000 0.652 141 G HN 0.493 nan 8.290 nan 0.000 0.531 142 Y N 0.178 120.558 120.300 0.133 0.000 2.207 142 Y HA -0.003 4.550 4.550 0.004 0.000 0.287 142 Y C 2.311 178.143 175.900 -0.113 0.000 1.156 142 Y CA 2.357 60.380 58.100 -0.128 0.000 1.182 142 Y CB -0.493 37.971 38.460 0.006 0.000 0.979 142 Y HN 0.376 nan 8.280 nan 0.000 0.521 143 F N 1.177 121.091 119.950 -0.060 0.000 2.069 143 F HA -0.260 4.270 4.527 0.005 0.000 0.298 143 F C 2.176 177.956 175.800 -0.032 0.000 1.113 143 F CA 2.450 60.397 58.000 -0.088 0.000 1.214 143 F CB -0.555 38.425 39.000 -0.033 0.000 0.978 143 F HN 0.091 nan 8.300 nan 0.000 0.474 144 D N -0.613 119.818 120.400 0.051 0.000 2.224 144 D HA -0.046 4.597 4.640 0.005 0.000 0.205 144 D C 2.329 178.604 176.300 -0.042 0.000 0.965 144 D CA 1.319 55.346 54.000 0.046 0.000 0.852 144 D CB -0.594 40.319 40.800 0.188 0.000 0.947 144 D HN 0.477 nan 8.370 nan 0.000 0.494 145 G N -0.998 107.704 108.800 -0.164 0.000 2.603 145 G HA2 -0.149 3.814 3.960 0.005 0.000 0.214 145 G HA3 -0.149 3.814 3.960 0.005 0.000 0.214 145 G C 1.329 175.958 174.900 -0.453 0.000 1.140 145 G CA 0.479 45.431 45.100 -0.247 0.000 0.800 145 G HN 0.302 nan 8.290 nan 0.000 0.533 146 H N -1.836 116.769 119.070 -0.775 0.000 2.089 146 H HA 0.223 4.782 4.556 0.005 0.000 0.206 146 H C 2.298 177.328 175.328 -0.497 0.000 0.872 146 H CA 0.587 56.239 56.048 -0.660 0.000 0.979 146 H CB 0.140 29.320 29.762 -0.969 0.000 1.266 146 H HN -0.060 nan 8.280 nan 0.000 0.389 147 V N 0.985 120.530 119.914 -0.614 0.000 2.220 147 V HA -0.296 3.827 4.120 0.005 0.000 0.246 147 V C 2.322 178.215 176.094 -0.335 0.000 1.049 147 V CA 2.278 64.315 62.300 -0.439 0.000 1.003 147 V CB -0.840 30.759 31.823 -0.373 0.000 0.634 147 V HN 0.581 nan 8.190 nan 0.000 0.444 148 W N 1.319 122.223 121.300 -0.659 0.000 2.355 148 W HA -0.059 4.602 4.660 0.001 0.000 0.309 148 W C -1.036 175.413 176.519 -0.117 0.000 1.206 148 W CA 1.088 58.210 57.345 -0.371 0.000 1.284 148 W CB -1.235 27.993 29.460 -0.388 0.000 1.145 148 W HN 0.283 nan 8.180 nan 0.000 0.502 152 L N 1.814 122.701 121.223 -0.560 0.000 2.191 152 L HA -0.120 4.223 4.340 0.005 0.000 0.212 152 L C 2.338 179.014 176.870 -0.324 0.000 1.103 152 L CA 2.101 56.638 54.840 -0.504 0.000 0.769 152 L CB -0.315 41.570 42.059 -0.290 0.000 0.908 152 L HN 0.256 nan 8.230 nan 0.000 0.438 153 K N -0.486 119.785 120.400 -0.215 0.000 2.103 153 K HA -0.231 4.092 4.320 0.005 0.000 0.204 153 K C 2.295 178.847 176.600 -0.079 0.000 1.052 153 K CA 1.157 57.370 56.287 -0.122 0.000 0.945 153 K CB -0.146 32.306 32.500 -0.081 0.000 0.722 153 K HN 0.168 nan 8.250 nan 0.000 0.443 154 Y N 1.266 121.419 120.300 -0.245 0.000 2.220 154 Y HA -0.036 4.515 4.550 0.003 0.000 0.291 154 Y C 1.825 177.577 175.900 -0.246 0.000 1.129 154 Y CA 1.131 59.112 58.100 -0.198 0.000 1.161 154 Y CB -0.017 38.352 38.460 -0.151 0.000 0.997 154 Y HN -0.044 nan 8.280 nan 0.000 0.522 155 R N 0.635 120.823 120.500 -0.520 0.000 2.120 155 R HA -0.173 4.170 4.340 0.005 0.000 0.234 155 R C 2.233 178.282 176.300 -0.419 0.000 1.123 155 R CA 1.503 57.228 56.100 -0.624 0.000 0.975 155 R CB -0.736 29.176 30.300 -0.647 0.000 0.866 155 R HN 0.576 nan 8.270 nan 0.000 0.446 156 Q N 0.320 119.942 119.800 -0.297 0.000 2.137 156 Q HA -0.033 4.310 4.340 0.005 0.000 0.198 156 Q C 0.044 175.945 176.000 -0.165 0.000 0.960 156 Q CA 0.713 56.394 55.803 -0.203 0.000 0.847 156 Q CB 0.383 29.031 28.738 -0.149 0.000 0.915 156 Q HN 0.388 nan 8.270 nan 0.000 0.448 160 D N 0.859 121.162 120.400 -0.161 0.000 2.305 160 D HA 0.053 4.696 4.640 0.005 0.000 0.206 160 D C 0.729 176.929 176.300 -0.166 0.000 0.974 160 D CA 0.146 54.069 54.000 -0.127 0.000 0.871 160 D CB 0.764 41.517 40.800 -0.079 0.000 0.947 160 D HN 0.271 nan 8.370 nan 0.000 0.516 161 I N 2.648 123.046 120.570 -0.287 0.000 3.089 161 I HA -0.180 3.993 4.170 0.005 0.000 0.321 161 I C 1.978 177.886 176.117 -0.349 0.000 1.222 161 I CA 0.748 61.745 61.300 -0.504 0.000 1.452 161 I CB 0.625 38.087 38.000 -0.897 0.000 1.321 161 I HN 0.077 nan 8.210 nan 0.000 0.539 162 T N 2.630 117.080 114.554 -0.173 0.000 3.037 162 T HA 0.023 4.376 4.350 0.005 0.000 0.252 162 T C 0.206 174.931 174.700 0.041 0.000 1.073 162 T CA -0.567 61.519 62.100 -0.023 0.000 1.091 162 T CB -0.010 68.911 68.868 0.088 0.000 0.935 162 T HN 0.671 nan 8.240 nan 0.000 0.488 163 W N 1.219 122.474 121.300 -0.075 0.000 2.225 163 W HA 0.686 5.347 4.660 0.003 0.000 0.377 163 W C -0.071 176.364 176.519 -0.140 0.000 1.418 163 W CA -1.326 55.964 57.345 -0.092 0.000 1.562 163 W CB 0.557 29.971 29.460 -0.076 0.000 1.297 163 W HN -0.017 nan 8.180 nan 0.000 0.686 164 E N 1.119 121.368 120.200 0.080 0.000 2.167 164 E HA 0.338 4.691 4.350 0.005 0.000 0.284 164 E C -1.428 175.051 176.600 -0.200 0.000 1.016 164 E CA -0.547 55.795 56.400 -0.097 0.000 0.817 164 E CB 1.196 30.878 29.700 -0.029 0.000 1.080 164 E HN 0.426 nan 8.360 nan 0.000 0.397 165 V N 5.216 124.892 119.914 -0.396 0.000 2.398 165 V HA 0.187 4.310 4.120 0.005 0.000 0.286 165 V C -0.074 175.763 176.094 -0.428 0.000 1.026 165 V CA -0.825 61.139 62.300 -0.561 0.000 0.868 165 V CB 1.755 33.052 31.823 -0.877 0.000 0.982 165 V HN 0.502 nan 8.190 nan 0.000 0.443 166 V N 6.150 125.851 119.914 -0.354 0.000 2.353 166 V HA 0.275 4.398 4.120 0.005 0.000 0.264 166 V C -0.434 175.637 176.094 -0.039 0.000 1.049 166 V CA -0.518 61.723 62.300 -0.099 0.000 0.896 166 V CB 0.081 31.917 31.823 0.022 0.000 1.025 166 V HN 0.686 nan 8.190 nan 0.000 0.475 167 Y N 5.451 125.837 120.300 0.144 0.000 2.377 167 Y HA 0.436 4.988 4.550 0.003 0.000 0.330 167 Y C 0.390 176.408 175.900 0.198 0.000 1.108 167 Y CA -0.083 58.145 58.100 0.215 0.000 1.308 167 Y CB 0.524 39.081 38.460 0.161 0.000 1.216 167 Y HN 0.420 nan 8.280 nan 0.000 0.518 168 L N 3.051 124.460 121.223 0.310 0.000 2.342 168 L HA 0.364 4.708 4.340 0.005 0.000 0.271 168 L C -0.494 176.486 176.870 0.185 0.000 1.008 168 L CA -1.096 53.867 54.840 0.206 0.000 0.818 168 L CB 1.605 43.748 42.059 0.140 0.000 1.296 168 L HN 0.496 nan 8.230 nan 0.000 0.427 169 D N 1.395 121.878 120.400 0.138 0.000 2.393 169 D HA 0.146 4.790 4.640 0.005 0.000 0.232 169 D C 1.006 177.358 176.300 0.087 0.000 1.192 169 D CA -0.040 54.030 54.000 0.117 0.000 0.882 169 D CB 1.857 42.715 40.800 0.096 0.000 1.038 169 D HN 0.707 nan 8.370 nan 0.000 0.499 170 G N 2.302 111.153 108.800 0.084 0.000 2.559 170 G HA2 -0.209 3.754 3.960 0.005 0.000 0.216 170 G HA3 -0.209 3.754 3.960 0.005 0.000 0.216 170 G C 1.394 176.322 174.900 0.046 0.000 1.126 170 G CA 1.154 46.288 45.100 0.056 0.000 0.778 170 G HN 0.561 nan 8.290 nan 0.000 0.543 171 T N -1.923 112.663 114.554 0.053 0.000 3.081 171 T HA 0.231 4.584 4.350 0.005 0.000 0.255 171 T C 1.236 175.957 174.700 0.035 0.000 1.113 171 T CA 0.015 62.140 62.100 0.040 0.000 1.082 171 T CB 0.191 69.086 68.868 0.045 0.000 0.939 171 T HN 0.155 nan 8.240 nan 0.000 0.506 172 K N 1.787 122.212 120.400 0.042 0.000 2.188 172 K HA 0.287 4.610 4.320 0.005 0.000 0.246 172 K C 0.653 177.272 176.600 0.031 0.000 1.026 172 K CA -0.228 56.082 56.287 0.038 0.000 0.871 172 K CB 0.244 32.770 32.500 0.045 0.000 1.042 172 K HN 0.251 nan 8.250 nan 0.000 0.509 173 S N 0.223 115.941 115.700 0.030 0.000 2.566 173 S HA -0.091 4.383 4.470 0.005 0.000 0.280 173 S C 1.203 175.822 174.600 0.032 0.000 1.343 173 S CA 0.073 58.288 58.200 0.026 0.000 1.036 173 S CB 0.813 64.029 63.200 0.027 0.000 0.866 173 S HN 0.662 nan 8.310 nan 0.000 0.526 174 E N 1.635 121.848 120.200 0.022 0.000 2.107 174 E HA -0.174 4.179 4.350 0.005 0.000 0.191 174 E C 1.730 178.362 176.600 0.052 0.000 0.982 174 E CA 1.501 57.915 56.400 0.023 0.000 0.809 174 E CB -0.113 29.584 29.700 -0.004 0.000 0.756 174 E HN 0.921 nan 8.360 nan 0.000 0.459 175 E N -0.110 120.121 120.200 0.051 0.000 2.230 175 E HA -0.132 4.221 4.350 0.005 0.000 0.192 175 E C 1.388 178.070 176.600 0.138 0.000 0.987 175 E CA 1.112 57.576 56.400 0.108 0.000 0.841 175 E CB 0.001 29.736 29.700 0.059 0.000 0.783 175 E HN 0.119 nan 8.360 nan 0.000 0.481 176 D N 0.917 121.363 120.400 0.078 0.000 2.144 176 D HA -0.048 4.595 4.640 0.005 0.000 0.200 176 D C 1.889 178.219 176.300 0.050 0.000 0.978 176 D CA 0.805 54.839 54.000 0.055 0.000 0.833 176 D CB -0.003 40.822 40.800 0.040 0.000 0.961 176 D HN 0.194 nan 8.370 nan 0.000 0.470 177 L N -0.354 120.907 121.223 0.064 0.000 2.056 177 L HA -0.111 4.232 4.340 0.005 0.000 0.207 177 L C 2.204 179.100 176.870 0.043 0.000 1.078 177 L CA 0.652 55.519 54.840 0.045 0.000 0.749 177 L CB -0.370 41.718 42.059 0.048 0.000 0.901 177 L HN 0.037 nan 8.230 nan 0.000 0.433 178 F N 0.821 120.741 119.950 -0.050 0.000 2.095 178 F HA -0.240 4.275 4.527 -0.019 0.000 0.298 178 F C 2.125 177.909 175.800 -0.027 0.000 1.104 178 F CA 1.619 59.580 58.000 -0.064 0.000 1.232 178 F CB -0.352 38.589 39.000 -0.098 0.000 0.987 178 F HN -0.124 nan 8.300 nan 0.000 0.475 179 L N 0.058 121.128 121.223 -0.255 0.000 2.093 179 L HA -0.213 4.130 4.340 0.005 0.000 0.208 179 L C 2.671 179.450 176.870 -0.152 0.000 1.085 179 L CA 1.713 56.388 54.840 -0.275 0.000 0.755 179 L CB -0.855 41.161 42.059 -0.072 0.000 0.904 179 L HN 0.319 nan 8.230 nan 0.000 0.435 180 Q N -0.093 119.652 119.800 -0.092 0.000 2.124 180 Q HA -0.168 4.175 4.340 0.005 0.000 0.202 180 Q C 2.129 178.080 176.000 -0.082 0.000 0.977 180 Q CA 1.675 57.447 55.803 -0.053 0.000 0.850 180 Q CB 0.158 28.887 28.738 -0.014 0.000 0.901 180 Q HN 0.368 nan 8.270 nan 0.000 0.429 181 V N -0.093 119.719 119.914 -0.169 0.000 2.488 181 V HA -0.192 3.931 4.120 0.005 0.000 0.246 181 V C 1.850 177.861 176.094 -0.139 0.000 1.046 181 V CA 1.510 63.652 62.300 -0.263 0.000 1.053 181 V CB -0.734 30.820 31.823 -0.447 0.000 0.679 181 V HN 0.443 nan 8.190 nan 0.000 0.458 182 Y N 1.281 121.349 120.300 -0.387 0.000 2.224 182 Y HA -0.254 4.305 4.550 0.015 0.000 0.289 182 Y C 2.590 178.357 175.900 -0.222 0.000 1.146 182 Y CA 2.019 59.880 58.100 -0.399 0.000 1.182 182 Y CB 0.199 38.180 38.460 -0.799 0.000 0.983 182 Y HN 0.358 nan 8.280 nan 0.000 0.524 183 E N -0.353 119.749 120.200 -0.163 0.000 2.015 183 E HA -0.250 4.103 4.350 0.005 0.000 0.191 183 E C 1.805 178.328 176.600 -0.127 0.000 0.991 183 E CA 1.247 57.552 56.400 -0.159 0.000 0.802 183 E CB -0.300 29.356 29.700 -0.074 0.000 0.759 183 E HN 0.385 nan 8.360 nan 0.000 0.447 184 D N 0.716 121.088 120.400 -0.046 0.000 2.158 184 D HA -0.180 4.463 4.640 0.005 0.000 0.197 184 D C 1.765 178.073 176.300 0.014 0.000 0.995 184 D CA 0.791 54.808 54.000 0.028 0.000 0.846 184 D CB -0.047 40.838 40.800 0.143 0.000 0.941 184 D HN 0.008 nan 8.370 nan 0.000 0.456 185 L N 0.159 121.365 121.223 -0.029 0.000 2.275 185 L HA 0.038 4.381 4.340 0.005 0.000 0.215 185 L C 2.086 178.818 176.870 -0.229 0.000 1.119 185 L CA 0.934 55.727 54.840 -0.080 0.000 0.790 185 L CB -0.185 41.841 42.059 -0.055 0.000 0.919 185 L HN 0.232 nan 8.230 nan 0.000 0.443 186 I N -2.023 118.394 120.570 -0.254 0.000 2.867 186 I HA -0.111 4.062 4.170 0.005 0.000 0.265 186 I C 1.190 177.212 176.117 -0.158 0.000 1.162 186 I CA 0.277 61.425 61.300 -0.252 0.000 1.471 186 I CB -0.112 37.701 38.000 -0.313 0.000 1.123 186 I HN 0.169 nan 8.210 nan 0.000 0.440 187 Q N 1.138 120.870 119.800 -0.112 0.000 2.265 187 Q HA 0.039 4.382 4.340 0.005 0.000 0.217 187 Q C 0.737 176.723 176.000 -0.024 0.000 0.916 187 Q CA 0.284 56.053 55.803 -0.057 0.000 0.948 187 Q CB 0.304 29.022 28.738 -0.034 0.000 1.020 187 Q HN 0.360 nan 8.270 nan 0.000 0.462 188 E N -0.970 119.200 120.200 -0.051 0.000 2.608 188 E HA 0.101 4.454 4.350 0.005 0.000 0.204 188 E C 1.154 177.708 176.600 -0.077 0.000 0.884 188 E CA 0.136 56.540 56.400 0.007 0.000 1.533 188 E CB 0.463 30.222 29.700 0.098 0.000 1.559 188 E HN 0.286 nan 8.360 nan 0.000 0.864 189 L N 0.699 121.799 121.223 -0.206 0.000 2.477 189 L HA 0.191 4.534 4.340 0.005 0.000 0.220 189 L C 2.284 179.088 176.870 -0.110 0.000 1.106 189 L CA 0.689 55.389 54.840 -0.235 0.000 0.851 189 L CB -0.082 41.797 42.059 -0.301 0.000 0.994 189 L HN 0.018 nan 8.230 nan 0.000 0.462 190 A N 0.349 123.118 122.820 -0.086 0.000 1.902 190 A HA -0.172 4.151 4.320 0.005 0.000 0.217 190 A C 1.884 179.453 177.584 -0.024 0.000 1.181 190 A CA 1.220 53.226 52.037 -0.052 0.000 0.623 190 A CB -0.218 18.754 19.000 -0.046 0.000 0.818 190 A HN 0.269 nan 8.150 nan 0.000 0.443 191 K N 0.082 120.477 120.400 -0.009 0.000 2.630 191 K HA 0.083 4.406 4.320 0.005 0.000 0.204 191 K C -0.086 176.531 176.600 0.029 0.000 1.024 191 K CA 0.122 56.419 56.287 0.015 0.000 1.157 191 K CB 0.051 32.570 32.500 0.031 0.000 0.899 191 K HN 0.459 nan 8.250 nan 0.000 0.501 192 Q N 0.000 119.809 119.800 0.015 0.000 2.315 192 Q HA 0.000 4.343 4.340 0.005 0.000 0.214 192 Q CA 0.000 55.821 55.803 0.030 0.000 1.022 192 Q CB 0.000 28.752 28.738 0.023 0.000 1.108 192 Q HN 0.000 nan 8.270 nan 0.000 0.481