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 2c9t_1_A DATA FIRST_RESID 1 DATA SEQUENCE QANLMRLKSD LFNRSPMYPG PTKDDPLTVT LGFTLQDIVK VDSSTNEVDL DATA SEQUENCE VYYEQQRWKL NSLMWDPNEY GNITDFRTSA ADIWTPDITA YSSTRPVQVL DATA SEQUENCE SPQIAVVTHD GSVMFIPAQR LSFMcDPTGV DSEEGVTcAV KFGSWVYSGF DATA SEQUENCE EIDLKTDTDQ VDLSSYYASS KYEILSATQT RQVQHYSCCP EPYIDVNLVV DATA SEQUENCE KFRER VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.979 176.000 -0.034 0.000 1.003 1 Q CA 0.000 55.790 55.803 -0.021 0.000 1.022 1 Q CB 0.000 28.729 28.738 -0.015 0.000 1.108 2 A N 2.354 125.158 122.820 -0.026 0.000 1.865 2 A HA -0.184 4.133 4.320 -0.004 0.000 0.217 2 A C 1.912 179.477 177.584 -0.032 0.000 1.191 2 A CA 2.009 54.029 52.037 -0.028 0.000 0.623 2 A CB -0.728 18.260 19.000 -0.020 0.000 0.826 2 A HN 0.396 nan 8.150 nan 0.000 0.444 3 N N -0.373 118.315 118.700 -0.021 0.000 2.166 3 N HA -0.127 4.610 4.740 -0.004 0.000 0.186 3 N C 1.582 177.061 175.510 -0.050 0.000 1.019 3 N CA 1.474 54.525 53.050 0.003 0.000 0.856 3 N CB -0.490 38.014 38.487 0.027 0.000 0.993 3 N HN 0.399 nan 8.380 nan 0.000 0.426 4 L N 1.031 122.186 121.223 -0.112 0.000 2.109 4 L HA 0.072 4.410 4.340 -0.004 0.000 0.207 4 L C 2.145 178.838 176.870 -0.294 0.000 1.086 4 L CA 1.219 55.911 54.840 -0.248 0.000 0.760 4 L CB -0.535 41.419 42.059 -0.176 0.000 0.910 4 L HN 0.092 nan 8.230 nan 0.000 0.437 5 M N -1.016 118.483 119.600 -0.168 0.000 2.086 5 M HA -0.239 4.238 4.480 -0.004 0.000 0.261 5 M C 2.395 178.608 176.300 -0.144 0.000 1.067 5 M CA 1.794 57.012 55.300 -0.137 0.000 1.116 5 M CB -0.334 32.221 32.600 -0.075 0.000 1.348 5 M HN 0.186 nan 8.290 nan 0.000 0.407 6 R N 0.014 120.456 120.500 -0.096 0.000 2.091 6 R HA -0.181 4.157 4.340 -0.004 0.000 0.238 6 R C 2.136 178.360 176.300 -0.127 0.000 1.136 6 R CA 1.290 57.365 56.100 -0.041 0.000 0.959 6 R CB -0.715 29.625 30.300 0.067 0.000 0.856 6 R HN 0.238 nan 8.270 nan 0.000 0.437 7 L N 1.652 122.666 121.223 -0.349 0.000 2.012 7 L HA -0.189 4.148 4.340 -0.004 0.000 0.210 7 L C 1.683 178.045 176.870 -0.846 0.000 1.073 7 L CA 1.892 56.185 54.840 -0.912 0.000 0.748 7 L CB -0.317 40.988 42.059 -1.257 0.000 0.891 7 L HN 0.003 nan 8.230 nan 0.000 0.431 8 K N -1.179 118.774 120.400 -0.744 0.000 2.097 8 K HA -0.124 4.193 4.320 -0.004 0.000 0.205 8 K C 2.323 178.728 176.600 -0.325 0.000 1.050 8 K CA 1.330 57.234 56.287 -0.639 0.000 0.938 8 K CB -0.337 31.967 32.500 -0.326 0.000 0.718 8 K HN 0.405 nan 8.250 nan 0.000 0.442 9 S N 1.452 117.033 115.700 -0.198 0.000 2.359 9 S HA -0.193 4.274 4.470 -0.004 0.000 0.224 9 S C 1.484 176.021 174.600 -0.105 0.000 1.035 9 S CA 1.777 59.926 58.200 -0.085 0.000 1.018 9 S CB -0.282 62.885 63.200 -0.056 0.000 0.876 9 S HN 0.179 nan 8.310 nan 0.000 0.448 10 D N 1.236 121.540 120.400 -0.160 0.000 2.097 10 D HA -0.048 4.589 4.640 -0.004 0.000 0.195 10 D C 1.976 178.160 176.300 -0.194 0.000 0.989 10 D CA 1.108 55.033 54.000 -0.125 0.000 0.827 10 D CB -0.471 40.297 40.800 -0.054 0.000 0.966 10 D HN 0.402 nan 8.370 nan 0.000 0.456 11 L N -0.766 120.197 121.223 -0.432 0.000 2.156 11 L HA -0.095 4.243 4.340 -0.004 0.000 0.208 11 L C 1.818 178.520 176.870 -0.279 0.000 1.095 11 L CA 0.750 55.296 54.840 -0.490 0.000 0.770 11 L CB -0.120 41.399 42.059 -0.901 0.000 0.914 11 L HN -0.012 nan 8.230 nan 0.000 0.439 12 F N -1.232 118.713 119.950 -0.009 0.000 2.602 12 F HA 0.118 4.642 4.527 -0.005 0.000 0.284 12 F C 1.842 177.654 175.800 0.020 0.000 1.111 12 F CA -0.024 57.989 58.000 0.021 0.000 1.405 12 F CB -0.403 38.605 39.000 0.012 0.000 1.121 12 F HN 0.018 nan 8.300 nan 0.000 0.603 13 N N 0.121 118.916 118.700 0.158 0.000 2.280 13 N HA 0.093 4.830 4.740 -0.004 0.000 0.192 13 N C 1.383 176.934 175.510 0.069 0.000 1.109 13 N CA 0.205 53.317 53.050 0.103 0.000 0.855 13 N CB 0.089 38.618 38.487 0.071 0.000 0.974 13 N HN 0.267 nan 8.380 nan 0.000 0.482 14 R N -0.539 119.999 120.500 0.062 0.000 2.225 14 R HA 0.298 4.635 4.340 -0.004 0.000 0.194 14 R C -0.039 176.296 176.300 0.057 0.000 0.957 14 R CA 0.355 56.483 56.100 0.048 0.000 1.042 14 R CB 0.532 30.852 30.300 0.034 0.000 1.004 14 R HN -0.076 nan 8.270 nan 0.000 0.509 15 S N 0.411 116.157 115.700 0.077 0.000 2.595 15 S HA 0.500 4.967 4.470 -0.004 0.000 0.281 15 S C -2.587 172.073 174.600 0.100 0.000 1.117 15 S CA -1.286 56.962 58.200 0.081 0.000 0.873 15 S CB 2.168 65.419 63.200 0.086 0.000 1.108 15 S HN -0.106 nan 8.310 nan 0.000 0.477 16 P HA 0.272 nan 4.420 nan 0.000 0.274 16 P C -0.369 177.009 177.300 0.130 0.000 1.237 16 P CA -0.607 62.550 63.100 0.096 0.000 0.793 16 P CB 0.361 32.104 31.700 0.072 0.000 0.977 17 M N 1.487 121.172 119.600 0.143 0.000 2.240 17 M HA 0.050 4.527 4.480 -0.004 0.000 0.317 17 M C -0.188 176.236 176.300 0.206 0.000 1.087 17 M CA -0.287 55.134 55.300 0.201 0.000 1.176 17 M CB 0.092 32.815 32.600 0.205 0.000 1.439 17 M HN 0.306 nan 8.290 nan 0.000 0.452 18 Y N 6.093 126.455 120.300 0.103 0.000 2.805 18 Y HA 0.052 4.599 4.550 -0.004 0.000 0.331 18 Y C -1.725 174.161 175.900 -0.025 0.000 1.241 18 Y CA -1.158 56.942 58.100 0.000 0.000 1.546 18 Y CB 0.174 38.605 38.460 -0.049 0.000 1.248 18 Y HN 0.428 nan 8.280 nan 0.000 0.559 19 P HA 0.210 nan 4.420 nan 0.000 0.256 19 P C 0.179 177.169 177.300 -0.516 0.000 1.384 19 P CA 0.891 63.803 63.100 -0.314 0.000 0.879 19 P CB -0.220 31.356 31.700 -0.207 0.000 1.403 20 G N 1.721 109.741 108.800 -1.300 0.000 2.787 20 G HA2 -0.138 3.819 3.960 -0.004 0.000 0.685 20 G HA3 -0.138 3.819 3.960 -0.004 0.000 0.685 20 G C -2.985 171.275 174.900 -1.066 0.000 1.437 20 G CA -0.782 43.516 45.100 -1.336 0.000 0.872 20 G HN 0.147 nan 8.290 nan 0.000 0.566 21 P HA 0.478 nan 4.420 nan 0.000 0.274 21 P C 0.385 177.588 177.300 -0.162 0.000 1.246 21 P CA 0.609 63.488 63.100 -0.368 0.000 0.795 21 P CB 1.226 32.725 31.700 -0.334 0.000 1.006 22 T N -3.609 110.905 114.554 -0.066 0.000 2.864 22 T HA 0.354 4.701 4.350 -0.004 0.000 0.289 22 T C 1.183 175.900 174.700 0.029 0.000 1.082 22 T CA -0.788 61.326 62.100 0.024 0.000 1.009 22 T CB 1.431 70.300 68.868 0.002 0.000 1.234 22 T HN 0.454 nan 8.240 nan 0.000 0.526 23 K N 0.187 120.617 120.400 0.051 0.000 2.147 23 K HA -0.130 4.187 4.320 -0.004 0.000 0.205 23 K C 0.952 177.532 176.600 -0.033 0.000 1.049 23 K CA 1.680 57.979 56.287 0.020 0.000 0.936 23 K CB -0.414 32.104 32.500 0.029 0.000 0.722 23 K HN 0.492 nan 8.250 nan 0.000 0.446 24 D N 1.486 121.872 120.400 -0.022 0.000 2.219 24 D HA -0.073 4.564 4.640 -0.004 0.000 0.205 24 D C -0.029 176.257 176.300 -0.023 0.000 0.970 24 D CA 1.006 54.989 54.000 -0.029 0.000 0.851 24 D CB 0.069 40.858 40.800 -0.019 0.000 0.943 24 D HN 0.354 nan 8.370 nan 0.000 0.488 25 D N 0.891 121.281 120.400 -0.017 0.000 2.552 25 D HA 0.163 4.801 4.640 -0.004 0.000 0.285 25 D C -2.460 173.834 176.300 -0.009 0.000 1.206 25 D CA -1.069 52.928 54.000 -0.005 0.000 0.826 25 D CB 2.211 43.021 40.800 0.016 0.000 1.179 25 D HN 0.113 nan 8.370 nan 0.000 0.508 26 P HA 0.303 nan 4.420 nan 0.000 0.274 26 P C -0.438 176.857 177.300 -0.008 0.000 1.246 26 P CA -0.693 62.401 63.100 -0.010 0.000 0.795 26 P CB 1.590 33.296 31.700 0.010 0.000 1.006 27 L N 0.164 121.381 121.223 -0.010 0.000 2.434 27 L HA 0.525 4.863 4.340 -0.004 0.000 0.260 27 L C -0.815 176.084 176.870 0.048 0.000 0.983 27 L CA -0.122 54.725 54.840 0.011 0.000 0.820 27 L CB 2.210 44.249 42.059 -0.032 0.000 1.361 27 L HN 0.259 nan 8.230 nan 0.000 0.410 28 T N 3.115 117.718 114.554 0.082 0.000 2.794 28 T HA 0.659 5.007 4.350 -0.004 0.000 0.280 28 T C -0.817 173.978 174.700 0.159 0.000 0.987 28 T CA -0.366 61.792 62.100 0.096 0.000 0.993 28 T CB 1.384 70.296 68.868 0.073 0.000 0.939 28 T HN 0.350 nan 8.240 nan 0.000 0.449 29 V N 3.737 123.741 119.914 0.149 0.000 2.417 29 V HA 0.447 4.564 4.120 -0.004 0.000 0.291 29 V C 0.281 176.452 176.094 0.128 0.000 1.024 29 V CA -0.749 61.667 62.300 0.195 0.000 0.861 29 V CB 1.825 33.735 31.823 0.146 0.000 0.985 29 V HN 0.950 nan 8.190 nan 0.000 0.436 30 T N 6.389 121.019 114.554 0.127 0.000 2.767 30 T HA 0.625 4.973 4.350 -0.004 0.000 0.284 30 T C -0.676 174.032 174.700 0.013 0.000 0.973 30 T CA -0.234 61.898 62.100 0.054 0.000 0.996 30 T CB 1.229 70.117 68.868 0.034 0.000 0.927 30 T HN 0.367 nan 8.240 nan 0.000 0.456 31 L N 3.145 124.335 121.223 -0.054 0.000 2.365 31 L HA 0.889 5.226 4.340 -0.004 0.000 0.273 31 L C -0.064 176.641 176.870 -0.275 0.000 1.000 31 L CA 0.012 54.740 54.840 -0.188 0.000 0.819 31 L CB 1.503 43.462 42.059 -0.168 0.000 1.284 31 L HN 0.787 nan 8.230 nan 0.000 0.418 32 G N 2.693 111.212 108.800 -0.468 0.000 2.690 32 G HA2 0.644 4.602 3.960 -0.004 0.000 0.291 32 G HA3 0.644 4.602 3.960 -0.004 0.000 0.291 32 G C -2.009 172.414 174.900 -0.795 0.000 1.403 32 G CA -0.452 44.383 45.100 -0.441 0.000 0.864 32 G HN 0.307 nan 8.290 nan 0.000 0.480 33 F N -0.076 119.775 119.950 -0.167 0.000 2.520 33 F HA 0.582 5.107 4.527 -0.004 0.000 0.322 33 F C 0.335 176.082 175.800 -0.089 0.000 1.103 33 F CA -0.685 57.207 58.000 -0.180 0.000 0.926 33 F CB 3.059 41.858 39.000 -0.336 0.000 1.154 33 F HN 0.229 nan 8.300 nan 0.000 0.453 34 T N 4.389 119.013 114.554 0.117 0.000 2.821 34 T HA 0.351 4.699 4.350 -0.004 0.000 0.307 34 T C -0.789 173.932 174.700 0.035 0.000 1.034 34 T CA -0.373 61.748 62.100 0.034 0.000 0.953 34 T CB 0.576 69.412 68.868 -0.054 0.000 0.968 34 T HN 0.349 nan 8.240 nan 0.000 0.462 35 L N 4.459 125.735 121.223 0.087 0.000 2.315 35 L HA 0.294 4.631 4.340 -0.004 0.000 0.283 35 L C 1.268 178.244 176.870 0.175 0.000 1.089 35 L CA 0.317 55.258 54.840 0.169 0.000 0.833 35 L CB 0.726 42.888 42.059 0.172 0.000 1.170 35 L HN 0.508 nan 8.230 nan 0.000 0.442 36 Q N 2.303 122.119 119.800 0.027 0.000 2.259 36 Q HA 0.225 4.562 4.340 -0.004 0.000 0.201 36 Q C -0.279 175.518 176.000 -0.340 0.000 0.938 36 Q CA 0.486 56.206 55.803 -0.139 0.000 0.872 36 Q CB 0.470 29.075 28.738 -0.223 0.000 0.971 36 Q HN 0.709 nan 8.270 nan 0.000 0.494 37 D N -1.003 119.286 120.400 -0.184 0.000 2.787 37 D HA 0.291 4.928 4.640 -0.004 0.000 0.215 37 D C -1.505 174.837 176.300 0.070 0.000 1.246 37 D CA -0.315 53.520 54.000 -0.275 0.000 0.798 37 D CB 1.348 42.034 40.800 -0.190 0.000 1.649 37 D HN -0.110 nan 8.370 nan 0.000 0.507 38 I N 3.799 124.486 120.570 0.194 0.000 2.291 38 I HA 0.171 4.338 4.170 -0.004 0.000 0.292 38 I C 1.428 177.639 176.117 0.156 0.000 1.064 38 I CA -0.426 60.926 61.300 0.086 0.000 1.269 38 I CB 1.584 39.498 38.000 -0.143 0.000 1.418 38 I HN 0.301 nan 8.210 nan 0.000 0.485 39 V N 6.202 126.170 119.914 0.090 0.000 2.599 39 V HA 0.148 4.266 4.120 -0.004 0.000 0.245 39 V C 0.682 176.874 176.094 0.163 0.000 1.046 39 V CA 1.298 63.670 62.300 0.119 0.000 1.065 39 V CB 0.074 31.925 31.823 0.047 0.000 0.703 39 V HN 0.769 nan 8.190 nan 0.000 0.464 40 K N -0.600 119.851 120.400 0.086 0.000 2.527 40 K HA 0.628 4.945 4.320 -0.004 0.000 0.260 40 K C -1.979 174.602 176.600 -0.030 0.000 0.937 40 K CA -0.576 55.759 56.287 0.080 0.000 0.826 40 K CB 2.636 35.165 32.500 0.049 0.000 1.359 40 K HN -0.009 nan 8.250 nan 0.000 0.434 41 V N 2.361 122.279 119.914 0.006 0.000 2.656 41 V HA 0.379 4.497 4.120 -0.004 0.000 0.307 41 V C -1.374 174.726 176.094 0.010 0.000 1.051 41 V CA -0.694 61.581 62.300 -0.042 0.000 0.893 41 V CB 1.917 33.698 31.823 -0.070 0.000 0.999 41 V HN 0.810 nan 8.190 nan 0.000 0.426 42 D N 2.130 122.518 120.400 -0.020 0.000 2.473 42 D HA 0.251 4.888 4.640 -0.004 0.000 0.253 42 D C 0.869 177.159 176.300 -0.016 0.000 1.233 42 D CA -0.026 53.969 54.000 -0.008 0.000 0.908 42 D CB 2.114 42.904 40.800 -0.017 0.000 1.170 42 D HN 0.543 nan 8.370 nan 0.000 0.558 43 S N 1.327 117.027 115.700 -0.000 0.000 2.527 43 S HA -0.099 4.368 4.470 -0.004 0.000 0.222 43 S C 1.631 176.226 174.600 -0.008 0.000 0.985 43 S CA 0.799 58.996 58.200 -0.005 0.000 0.921 43 S CB -0.069 63.135 63.200 0.006 0.000 0.772 43 S HN 0.313 nan 8.310 nan 0.000 0.529 44 S N 1.438 117.135 115.700 -0.005 0.000 2.496 44 S HA -0.010 4.457 4.470 -0.004 0.000 0.224 44 S C 1.653 176.245 174.600 -0.012 0.000 0.996 44 S CA 0.825 59.022 58.200 -0.006 0.000 0.927 44 S CB -0.653 62.546 63.200 -0.001 0.000 0.774 44 S HN 0.757 nan 8.310 nan 0.000 0.524 45 T N -2.572 111.971 114.554 -0.019 0.000 3.004 45 T HA 0.277 4.624 4.350 -0.004 0.000 0.266 45 T C 0.133 174.810 174.700 -0.039 0.000 0.986 45 T CA -0.136 61.949 62.100 -0.025 0.000 0.902 45 T CB -0.454 68.400 68.868 -0.024 0.000 1.118 45 T HN 0.201 nan 8.240 nan 0.000 0.522 46 N N 2.322 120.994 118.700 -0.047 0.000 2.714 46 N HA -0.130 4.607 4.740 -0.004 0.000 0.253 46 N C -0.975 174.464 175.510 -0.117 0.000 1.024 46 N CA 0.872 53.879 53.050 -0.071 0.000 0.726 46 N CB -1.285 37.169 38.487 -0.055 0.000 0.908 46 N HN 0.770 nan 8.380 nan 0.000 0.542 47 E N -0.738 119.387 120.200 -0.124 0.000 2.212 47 E HA 0.647 4.994 4.350 -0.004 0.000 0.268 47 E C -0.451 176.019 176.600 -0.218 0.000 0.902 47 E CA -0.921 55.370 56.400 -0.181 0.000 0.779 47 E CB 2.220 31.859 29.700 -0.101 0.000 1.172 47 E HN -0.053 nan 8.360 nan 0.000 0.409 48 V N 2.341 122.024 119.914 -0.385 0.000 2.604 48 V HA 0.269 4.387 4.120 -0.004 0.000 0.305 48 V C -1.042 174.982 176.094 -0.118 0.000 1.043 48 V CA -0.936 61.179 62.300 -0.309 0.000 0.888 48 V CB 2.054 33.632 31.823 -0.408 0.000 0.995 48 V HN 0.637 nan 8.190 nan 0.000 0.429 49 D N 4.384 124.774 120.400 -0.018 0.000 2.349 49 D HA 0.602 5.240 4.640 -0.004 0.000 0.232 49 D C -0.494 175.866 176.300 0.101 0.000 1.071 49 D CA -0.063 53.983 54.000 0.077 0.000 0.832 49 D CB 1.582 42.405 40.800 0.038 0.000 1.086 49 D HN 0.300 nan 8.370 nan 0.000 0.504 50 L N 1.212 122.549 121.223 0.189 0.000 2.331 50 L HA 0.647 4.985 4.340 -0.004 0.000 0.275 50 L C -0.320 176.606 176.870 0.094 0.000 1.022 50 L CA -1.220 53.731 54.840 0.185 0.000 0.812 50 L CB 1.707 43.952 42.059 0.310 0.000 1.257 50 L HN -0.016 nan 8.230 nan 0.000 0.435 51 V N 2.613 122.561 119.914 0.057 0.000 2.409 51 V HA 0.506 4.623 4.120 -0.004 0.000 0.291 51 V C -0.975 175.133 176.094 0.024 0.000 1.020 51 V CA -0.516 61.745 62.300 -0.065 0.000 0.848 51 V CB 1.213 32.997 31.823 -0.064 0.000 0.990 51 V HN 0.673 nan 8.190 nan 0.000 0.430 52 Y N 3.350 123.690 120.300 0.066 0.000 2.625 52 Y HA 0.793 5.340 4.550 -0.005 0.000 0.338 52 Y C -1.759 174.278 175.900 0.230 0.000 1.123 52 Y CA -1.893 56.243 58.100 0.061 0.000 1.046 52 Y CB 1.176 39.704 38.460 0.113 0.000 1.299 52 Y HN 0.410 nan 8.280 nan 0.000 0.464 53 Y N 0.822 121.266 120.300 0.240 0.000 2.328 53 Y HA 0.416 4.964 4.550 -0.004 0.000 0.337 53 Y C 0.015 176.007 175.900 0.152 0.000 1.008 53 Y CA -1.961 56.206 58.100 0.111 0.000 1.129 53 Y CB 1.478 39.942 38.460 0.007 0.000 1.185 53 Y HN 0.746 nan 8.280 nan 0.000 0.476 54 E N 3.475 123.795 120.200 0.201 0.000 2.035 54 E HA 0.222 4.569 4.350 -0.004 0.000 0.271 54 E C -1.035 175.415 176.600 -0.249 0.000 0.953 54 E CA -0.570 55.736 56.400 -0.156 0.000 0.777 54 E CB 0.462 30.140 29.700 -0.036 0.000 1.104 54 E HN 0.660 nan 8.360 nan 0.000 0.408 55 Q N 2.907 122.536 119.800 -0.285 0.000 2.311 55 Q HA 0.100 4.437 4.340 -0.004 0.000 0.272 55 Q C -0.638 175.261 176.000 -0.169 0.000 1.012 55 Q CA 0.563 56.251 55.803 -0.192 0.000 0.891 55 Q CB 0.993 29.638 28.738 -0.155 0.000 1.201 55 Q HN 0.457 nan 8.270 nan 0.000 0.391 56 Q N 2.093 121.883 119.800 -0.017 0.000 2.305 56 Q HA 0.589 4.926 4.340 -0.004 0.000 0.271 56 Q C -1.171 174.974 176.000 0.243 0.000 1.046 56 Q CA -0.709 55.202 55.803 0.179 0.000 0.798 56 Q CB 2.907 31.863 28.738 0.363 0.000 1.286 56 Q HN 0.426 nan 8.270 nan 0.000 0.435 57 R N 2.133 122.796 120.500 0.272 0.000 2.604 57 R HA 0.670 5.008 4.340 -0.004 0.000 0.281 57 R C -1.999 174.497 176.300 0.327 0.000 1.020 57 R CA -0.406 55.747 56.100 0.088 0.000 0.899 57 R CB 1.482 31.769 30.300 -0.022 0.000 1.205 57 R HN 0.775 nan 8.270 nan 0.000 0.450 58 W N 2.066 123.385 121.300 0.032 0.000 2.959 58 W HA 0.526 5.184 4.660 -0.004 0.000 0.358 58 W C -2.019 174.497 176.519 -0.004 0.000 1.228 58 W CA -1.048 56.319 57.345 0.038 0.000 1.183 58 W CB 0.806 30.339 29.460 0.121 0.000 1.467 58 W HN 0.526 nan 8.180 nan 0.000 0.578 59 K N 1.486 121.954 120.400 0.114 0.000 2.482 59 K HA 0.671 4.988 4.320 -0.004 0.000 0.251 59 K C -2.350 174.244 176.600 -0.009 0.000 0.936 59 K CA -0.666 55.589 56.287 -0.053 0.000 0.791 59 K CB 1.805 34.260 32.500 -0.076 0.000 1.213 59 K HN 0.599 nan 8.250 nan 0.000 0.428 60 L N 4.259 125.437 121.223 -0.074 0.000 2.333 60 L HA 0.371 4.708 4.340 -0.004 0.000 0.280 60 L C 0.727 177.535 176.870 -0.104 0.000 1.004 60 L CA -0.406 54.345 54.840 -0.149 0.000 0.820 60 L CB 1.624 43.580 42.059 -0.172 0.000 1.247 60 L HN 0.745 nan 8.230 nan 0.000 0.416 61 N N 0.503 119.145 118.700 -0.097 0.000 2.149 61 N HA -0.166 4.571 4.740 -0.004 0.000 0.188 61 N C 1.572 177.077 175.510 -0.008 0.000 1.019 61 N CA 1.495 54.520 53.050 -0.042 0.000 0.857 61 N CB 0.078 38.552 38.487 -0.023 0.000 0.997 61 N HN 0.742 nan 8.380 nan 0.000 0.426 62 S N -0.132 115.557 115.700 -0.017 0.000 2.547 62 S HA 0.026 4.493 4.470 -0.004 0.000 0.235 62 S C 1.580 176.221 174.600 0.070 0.000 0.980 62 S CA 0.460 58.682 58.200 0.038 0.000 0.941 62 S CB -0.254 62.983 63.200 0.061 0.000 0.763 62 S HN 0.262 nan 8.310 nan 0.000 0.532 63 L N 0.221 121.483 121.223 0.065 0.000 2.728 63 L HA 0.396 4.734 4.340 -0.004 0.000 0.238 63 L C 0.420 177.423 176.870 0.221 0.000 1.143 63 L CA -0.169 54.758 54.840 0.145 0.000 0.937 63 L CB -0.138 41.998 42.059 0.129 0.000 1.225 63 L HN 0.279 nan 8.230 nan 0.000 0.507 64 M N 0.278 119.954 119.600 0.127 0.000 2.250 64 M HA 0.258 4.735 4.480 -0.004 0.000 0.344 64 M C -0.749 175.719 176.300 0.279 0.000 1.150 64 M CA 0.010 55.354 55.300 0.074 0.000 1.147 64 M CB 0.752 33.351 32.600 -0.001 0.000 1.498 64 M HN 0.106 nan 8.290 nan 0.000 0.461 65 W N 0.501 121.838 121.300 0.061 0.000 3.118 65 W HA 0.508 5.167 4.660 -0.002 0.000 0.328 65 W C -1.631 174.965 176.519 0.129 0.000 1.239 65 W CA -1.031 56.362 57.345 0.081 0.000 1.176 65 W CB 0.487 29.939 29.460 -0.015 0.000 1.433 65 W HN 0.442 nan 8.180 nan 0.000 0.562 66 D N 2.674 123.265 120.400 0.319 0.000 2.325 66 D HA 0.259 4.897 4.640 -0.004 0.000 0.251 66 D C -1.426 175.084 176.300 0.350 0.000 1.196 66 D CA -2.306 51.800 54.000 0.176 0.000 0.866 66 D CB 1.741 42.625 40.800 0.140 0.000 1.101 66 D HN 0.087 nan 8.370 nan 0.000 0.476 67 P HA -0.138 nan 4.420 nan 0.000 0.218 67 P C 1.000 178.420 177.300 0.200 0.000 1.146 67 P CA 0.847 64.092 63.100 0.241 0.000 0.813 67 P CB 0.262 31.905 31.700 -0.095 0.000 0.778 68 N N -0.123 118.632 118.700 0.091 0.000 2.244 68 N HA -0.146 4.592 4.740 -0.004 0.000 0.183 68 N C 1.434 176.947 175.510 0.007 0.000 1.016 68 N CA 1.097 54.169 53.050 0.037 0.000 0.866 68 N CB -0.422 38.067 38.487 0.005 0.000 0.980 68 N HN 0.146 nan 8.380 nan 0.000 0.430 69 E N -1.508 118.699 120.200 0.011 0.000 2.409 69 E HA -0.125 4.222 4.350 -0.004 0.000 0.198 69 E C -0.194 176.087 176.600 -0.532 0.000 1.024 69 E CA 0.650 56.915 56.400 -0.224 0.000 0.861 69 E CB 0.081 29.639 29.700 -0.237 0.000 0.788 69 E HN 0.548 nan 8.360 nan 0.000 0.521 70 Y N -0.594 119.729 120.300 0.038 0.000 2.614 70 Y HA 0.303 4.849 4.550 -0.006 0.000 0.296 70 Y C 0.747 176.648 175.900 0.002 0.000 0.942 70 Y CA -0.350 57.739 58.100 -0.019 0.000 1.111 70 Y CB 1.212 39.609 38.460 -0.106 0.000 1.182 70 Y HN -0.013 nan 8.280 nan 0.000 0.624 71 G N 1.430 110.275 108.800 0.075 0.000 2.305 71 G HA2 -0.386 3.571 3.960 -0.004 0.000 0.287 71 G HA3 -0.386 3.571 3.960 -0.004 0.000 0.287 71 G C 0.485 175.433 174.900 0.081 0.000 1.036 71 G CA 0.644 45.777 45.100 0.056 0.000 0.887 71 G HN 0.619 nan 8.290 nan 0.000 0.505 72 N N -2.180 116.581 118.700 0.103 0.000 2.753 72 N HA -0.187 4.550 4.740 -0.004 0.000 0.251 72 N C 0.707 176.305 175.510 0.147 0.000 1.097 72 N CA 1.460 54.568 53.050 0.097 0.000 0.786 72 N CB -1.305 37.212 38.487 0.050 0.000 1.137 72 N HN 0.796 nan 8.380 nan 0.000 0.566 73 I N 1.265 121.969 120.570 0.224 0.000 2.668 73 I HA -0.083 4.084 4.170 -0.004 0.000 0.285 73 I C 1.883 178.277 176.117 0.461 0.000 1.168 73 I CA 0.903 62.380 61.300 0.295 0.000 1.424 73 I CB 0.603 38.736 38.000 0.222 0.000 1.377 73 I HN 0.200 nan 8.210 nan 0.000 0.560 74 T N 0.479 115.250 114.554 0.362 0.000 2.990 74 T HA 0.145 4.492 4.350 -0.004 0.000 0.249 74 T C 0.120 175.075 174.700 0.426 0.000 1.039 74 T CA -0.178 62.124 62.100 0.338 0.000 1.036 74 T CB 0.113 69.103 68.868 0.204 0.000 0.994 74 T HN 0.731 nan 8.240 nan 0.000 0.489 75 D N 0.417 121.093 120.400 0.460 0.000 2.648 75 D HA 0.436 5.073 4.640 -0.004 0.000 0.244 75 D C -1.202 175.331 176.300 0.388 0.000 1.244 75 D CA -0.831 53.394 54.000 0.376 0.000 0.772 75 D CB 1.598 42.478 40.800 0.133 0.000 1.379 75 D HN 0.357 nan 8.370 nan 0.000 0.428 76 F N -1.510 118.543 119.950 0.172 0.000 2.685 76 F HA 0.772 5.298 4.527 -0.002 0.000 0.315 76 F C -1.310 174.531 175.800 0.069 0.000 1.126 76 F CA -1.214 56.831 58.000 0.075 0.000 0.950 76 F CB 1.390 40.388 39.000 -0.003 0.000 1.360 76 F HN 0.152 nan 8.300 nan 0.000 0.469 77 R N 0.611 121.241 120.500 0.216 0.000 2.514 77 R HA 0.758 5.095 4.340 -0.004 0.000 0.301 77 R C -1.007 175.438 176.300 0.242 0.000 0.962 77 R CA -0.688 55.475 56.100 0.106 0.000 0.882 77 R CB 1.982 32.329 30.300 0.079 0.000 1.143 77 R HN 0.905 nan 8.270 nan 0.000 0.452 78 T N 0.064 114.703 114.554 0.142 0.000 2.853 78 T HA 0.225 4.572 4.350 -0.004 0.000 0.311 78 T C -0.943 173.774 174.700 0.030 0.000 1.307 78 T CA -0.567 61.631 62.100 0.162 0.000 1.019 78 T CB 1.475 70.559 68.868 0.361 0.000 1.264 78 T HN 0.486 nan 8.240 nan 0.000 0.497 79 S N 1.711 117.407 115.700 -0.007 0.000 2.563 79 S HA 0.284 4.751 4.470 -0.004 0.000 0.294 79 S C 1.636 176.156 174.600 -0.133 0.000 1.279 79 S CA 0.288 58.453 58.200 -0.057 0.000 1.069 79 S CB 0.122 63.286 63.200 -0.060 0.000 0.828 79 S HN 0.890 nan 8.310 nan 0.000 0.497 80 A N 5.026 127.738 122.820 -0.180 0.000 2.125 80 A HA 0.110 4.427 4.320 -0.004 0.000 0.219 80 A C 2.319 179.755 177.584 -0.246 0.000 1.156 80 A CA 1.590 53.420 52.037 -0.344 0.000 0.671 80 A CB -1.074 17.528 19.000 -0.663 0.000 0.794 80 A HN 1.243 nan 8.150 nan 0.000 0.459 81 A N 0.082 122.802 122.820 -0.168 0.000 2.019 81 A HA -0.150 4.167 4.320 -0.004 0.000 0.219 81 A C 1.502 178.988 177.584 -0.162 0.000 1.164 81 A CA 1.679 53.636 52.037 -0.133 0.000 0.644 81 A CB -0.382 18.561 19.000 -0.095 0.000 0.805 81 A HN 0.441 nan 8.150 nan 0.000 0.449 82 D N -0.421 119.831 120.400 -0.248 0.000 2.347 82 D HA 0.116 4.754 4.640 -0.004 0.000 0.215 82 D C 0.809 176.866 176.300 -0.405 0.000 0.976 82 D CA 0.782 54.512 54.000 -0.450 0.000 0.884 82 D CB -0.061 40.275 40.800 -0.773 0.000 0.915 82 D HN 0.742 nan 8.370 nan 0.000 0.526 83 I N -4.740 115.734 120.570 -0.160 0.000 3.042 83 I HA 0.469 4.637 4.170 -0.004 0.000 0.310 83 I C -0.747 175.460 176.117 0.151 0.000 1.117 83 I CA -1.560 59.782 61.300 0.069 0.000 1.003 83 I CB 1.733 39.826 38.000 0.155 0.000 1.228 83 I HN -0.249 nan 8.210 nan 0.000 0.443 84 W N 4.165 125.548 121.300 0.137 0.000 2.251 84 W HA 0.460 5.117 4.660 -0.005 0.000 0.327 84 W C -0.220 176.348 176.519 0.081 0.000 1.361 84 W CA 0.728 58.154 57.345 0.135 0.000 1.234 84 W CB 0.799 30.428 29.460 0.282 0.000 1.212 84 W HN 0.757 nan 8.180 nan 0.000 0.557 85 T N 5.262 119.275 114.554 -0.903 0.000 2.893 85 T HA 0.576 4.923 4.350 -0.004 0.000 0.291 85 T C -2.563 171.035 174.700 -1.837 0.000 1.028 85 T CA -2.190 59.224 62.100 -1.144 0.000 0.995 85 T CB 1.770 70.313 68.868 -0.542 0.000 1.051 85 T HN 0.338 nan 8.240 nan 0.000 0.470 86 P HA 0.233 nan 4.420 nan 0.000 0.274 86 P C -0.420 176.643 177.300 -0.394 0.000 1.231 86 P CA -0.231 62.273 63.100 -0.993 0.000 0.790 86 P CB 0.608 31.933 31.700 -0.624 0.000 0.951 87 D N 2.312 122.652 120.400 -0.100 0.000 3.085 87 D HA 0.068 4.705 4.640 -0.004 0.000 0.243 87 D C 0.110 176.496 176.300 0.143 0.000 1.232 87 D CA -0.276 53.757 54.000 0.054 0.000 0.913 87 D CB -0.543 40.371 40.800 0.189 0.000 1.108 87 D HN 0.097 nan 8.370 nan 0.000 0.468 88 I N 1.364 121.986 120.570 0.086 0.000 2.452 88 I HA 0.143 4.311 4.170 -0.004 0.000 0.287 88 I C 0.392 176.620 176.117 0.185 0.000 1.079 88 I CA 0.116 61.504 61.300 0.146 0.000 1.387 88 I CB 0.416 38.483 38.000 0.112 0.000 1.404 88 I HN -0.012 nan 8.210 nan 0.000 0.522 89 T N 5.017 119.680 114.554 0.181 0.000 2.893 89 T HA 0.600 4.948 4.350 -0.004 0.000 0.293 89 T C 0.075 174.698 174.700 -0.128 0.000 1.027 89 T CA -0.606 61.563 62.100 0.115 0.000 0.988 89 T CB 2.065 71.059 68.868 0.211 0.000 1.043 89 T HN 0.663 nan 8.240 nan 0.000 0.461 90 A N 1.593 124.258 122.820 -0.258 0.000 2.454 90 A HA 0.416 4.734 4.320 -0.004 0.000 0.260 90 A C 0.120 177.557 177.584 -0.244 0.000 1.106 90 A CA -0.092 51.507 52.037 -0.730 0.000 0.780 90 A CB -0.161 18.481 19.000 -0.597 0.000 1.044 90 A HN 0.901 nan 8.150 nan 0.000 0.498 91 Y N 1.488 121.678 120.300 -0.182 0.000 2.544 91 Y HA 0.045 4.592 4.550 -0.004 0.000 0.286 91 Y C 1.710 177.627 175.900 0.028 0.000 1.141 91 Y CA 0.717 58.837 58.100 0.034 0.000 1.299 91 Y CB 0.046 38.539 38.460 0.055 0.000 1.030 91 Y HN 0.705 nan 8.280 nan 0.000 0.543 92 S N -1.852 113.908 115.700 0.100 0.000 3.021 92 S HA 0.187 4.654 4.470 -0.004 0.000 0.252 92 S C 0.266 174.940 174.600 0.125 0.000 0.996 92 S CA -0.434 57.838 58.200 0.120 0.000 1.084 92 S CB -0.644 62.639 63.200 0.139 0.000 1.021 92 S HN 0.173 nan 8.310 nan 0.000 0.566 93 S N 1.740 117.484 115.700 0.073 0.000 2.558 93 S HA 0.208 4.675 4.470 -0.004 0.000 0.287 93 S C 1.048 175.689 174.600 0.069 0.000 1.321 93 S CA 0.585 58.836 58.200 0.085 0.000 1.048 93 S CB 0.616 63.838 63.200 0.037 0.000 0.844 93 S HN 0.704 nan 8.310 nan 0.000 0.512 94 T N -0.274 114.317 114.554 0.062 0.000 2.975 94 T HA 0.389 4.737 4.350 -0.004 0.000 0.261 94 T C 0.465 175.178 174.700 0.020 0.000 0.984 94 T CA -0.513 61.607 62.100 0.033 0.000 0.911 94 T CB -0.056 68.823 68.868 0.019 0.000 1.127 94 T HN 0.696 nan 8.240 nan 0.000 0.514 95 R N 1.010 121.525 120.500 0.025 0.000 2.774 95 R HA 0.554 4.892 4.340 -0.004 0.000 0.272 95 R C -3.137 173.168 176.300 0.008 0.000 1.000 95 R CA -2.180 53.927 56.100 0.012 0.000 0.906 95 R CB 1.090 31.399 30.300 0.014 0.000 1.227 95 R HN 0.031 nan 8.270 nan 0.000 0.468 96 P HA -0.011 nan 4.420 nan 0.000 0.265 96 P C -0.310 176.992 177.300 0.005 0.000 1.193 96 P CA -0.177 62.917 63.100 -0.011 0.000 0.765 96 P CB 0.393 32.082 31.700 -0.019 0.000 0.823 97 V N 4.253 124.175 119.914 0.014 0.000 2.720 97 V HA -0.119 3.998 4.120 -0.004 0.000 0.307 97 V C 0.839 176.933 176.094 0.000 0.000 1.071 97 V CA 0.796 63.110 62.300 0.024 0.000 1.199 97 V CB -0.259 31.597 31.823 0.054 0.000 0.900 97 V HN 0.519 nan 8.190 nan 0.000 0.494 98 Q N 3.235 123.025 119.800 -0.016 0.000 2.290 98 Q HA 0.483 4.820 4.340 -0.004 0.000 0.259 98 Q C -0.884 175.089 176.000 -0.044 0.000 0.941 98 Q CA -0.599 55.188 55.803 -0.026 0.000 0.912 98 Q CB 2.211 30.933 28.738 -0.027 0.000 1.244 98 Q HN 0.588 nan 8.270 nan 0.000 0.441 99 V N 4.815 124.708 119.914 -0.034 0.000 2.465 99 V HA 0.156 4.274 4.120 -0.004 0.000 0.279 99 V C 0.655 176.720 176.094 -0.049 0.000 1.045 99 V CA 0.075 62.350 62.300 -0.041 0.000 0.938 99 V CB 1.175 32.989 31.823 -0.015 0.000 0.986 99 V HN 0.795 nan 8.190 nan 0.000 0.467 100 L N 3.623 124.805 121.223 -0.069 0.000 2.701 100 L HA 0.255 4.592 4.340 -0.004 0.000 0.238 100 L C 0.837 177.662 176.870 -0.075 0.000 1.106 100 L CA 0.198 54.999 54.840 -0.065 0.000 0.898 100 L CB 0.636 42.658 42.059 -0.062 0.000 1.188 100 L HN 0.759 nan 8.230 nan 0.000 0.508 101 S N -1.473 114.170 115.700 -0.094 0.000 2.671 101 S HA 0.686 5.153 4.470 -0.004 0.000 0.299 101 S C -2.718 171.849 174.600 -0.055 0.000 1.116 101 S CA -1.454 56.684 58.200 -0.105 0.000 0.912 101 S CB 1.382 64.466 63.200 -0.193 0.000 1.130 101 S HN -0.232 nan 8.310 nan 0.000 0.501 102 P HA 0.111 nan 4.420 nan 0.000 0.266 102 P C -0.894 176.439 177.300 0.055 0.000 1.186 102 P CA 0.113 63.215 63.100 0.003 0.000 0.767 102 P CB 0.190 31.888 31.700 -0.003 0.000 0.820 103 Q N 2.698 122.560 119.800 0.104 0.000 2.563 103 Q HA 0.427 4.764 4.340 -0.004 0.000 0.232 103 Q C -0.331 175.779 176.000 0.183 0.000 1.106 103 Q CA 0.143 56.095 55.803 0.249 0.000 0.913 103 Q CB 0.430 29.281 28.738 0.188 0.000 1.175 103 Q HN 0.458 nan 8.270 nan 0.000 0.540 104 I N 0.568 121.289 120.570 0.252 0.000 2.656 104 I HA 0.680 4.848 4.170 -0.004 0.000 0.292 104 I C -0.682 175.549 176.117 0.189 0.000 1.144 104 I CA -1.061 60.309 61.300 0.118 0.000 1.038 104 I CB 2.223 40.266 38.000 0.072 0.000 1.244 104 I HN 0.319 nan 8.210 nan 0.000 0.420 105 A N 5.173 128.026 122.820 0.054 0.000 2.384 105 A HA 0.884 5.201 4.320 -0.004 0.000 0.312 105 A C -0.988 176.559 177.584 -0.063 0.000 1.113 105 A CA -0.604 51.455 52.037 0.038 0.000 0.779 105 A CB 1.818 20.750 19.000 -0.113 0.000 1.307 105 A HN 0.398 nan 8.150 nan 0.000 0.436 106 V N 1.467 121.316 119.914 -0.107 0.000 2.398 106 V HA 0.477 4.594 4.120 -0.004 0.000 0.286 106 V C -0.346 175.574 176.094 -0.290 0.000 1.026 106 V CA -0.392 61.800 62.300 -0.180 0.000 0.868 106 V CB 1.289 33.041 31.823 -0.118 0.000 0.982 106 V HN 0.629 nan 8.190 nan 0.000 0.443 107 V N 3.521 123.160 119.914 -0.458 0.000 2.513 107 V HA 0.559 4.676 4.120 -0.004 0.000 0.299 107 V C 0.206 176.177 176.094 -0.205 0.000 1.035 107 V CA -0.358 61.684 62.300 -0.431 0.000 0.889 107 V CB 1.877 33.310 31.823 -0.649 0.000 0.988 107 V HN 0.875 nan 8.190 nan 0.000 0.440 108 T N 1.690 116.140 114.554 -0.174 0.000 2.918 108 T HA 0.340 4.687 4.350 -0.004 0.000 0.286 108 T C 1.004 175.335 174.700 -0.615 0.000 1.026 108 T CA -0.100 61.851 62.100 -0.248 0.000 1.031 108 T CB 1.136 69.823 68.868 -0.302 0.000 1.046 108 T HN 1.044 nan 8.240 nan 0.000 0.479 109 H N 1.008 119.501 119.070 -0.962 0.000 2.489 109 H HA -0.057 4.497 4.556 -0.004 0.000 0.293 109 H C 1.509 176.297 175.328 -0.900 0.000 1.066 109 H CA 1.830 56.791 56.048 -1.812 0.000 1.305 109 H CB 0.014 28.845 29.762 -1.552 0.000 1.386 109 H HN 0.536 nan 8.280 nan 0.000 0.551 110 D N 0.108 119.962 120.400 -0.910 0.000 2.349 110 D HA 0.040 4.677 4.640 -0.004 0.000 0.224 110 D C 1.543 177.656 176.300 -0.311 0.000 1.029 110 D CA 0.660 54.361 54.000 -0.498 0.000 0.879 110 D CB -0.432 40.090 40.800 -0.464 0.000 0.906 110 D HN 0.691 nan 8.370 nan 0.000 0.528 111 G N -0.313 108.304 108.800 -0.305 0.000 2.159 111 G HA2 -0.230 3.727 3.960 -0.004 0.000 0.227 111 G HA3 -0.230 3.727 3.960 -0.004 0.000 0.227 111 G C 0.121 174.898 174.900 -0.205 0.000 0.986 111 G CA 0.124 45.123 45.100 -0.168 0.000 0.651 111 G HN 0.393 nan 8.290 nan 0.000 0.523 112 S N -0.357 115.179 115.700 -0.273 0.000 2.565 112 S HA 0.628 5.095 4.470 -0.004 0.000 0.274 112 S C 0.375 174.737 174.600 -0.398 0.000 1.309 112 S CA -0.250 57.760 58.200 -0.316 0.000 1.043 112 S CB 2.292 65.325 63.200 -0.279 0.000 0.939 112 S HN 0.775 nan 8.310 nan 0.000 0.504 113 V N 4.245 123.778 119.914 -0.634 0.000 2.680 113 V HA 0.547 4.664 4.120 -0.004 0.000 0.309 113 V C -0.310 175.342 176.094 -0.736 0.000 1.052 113 V CA -0.639 61.200 62.300 -0.770 0.000 0.908 113 V CB 1.850 32.930 31.823 -1.237 0.000 1.001 113 V HN 0.766 nan 8.190 nan 0.000 0.431 114 M N 5.143 124.488 119.600 -0.426 0.000 2.197 114 M HA 0.554 5.031 4.480 -0.004 0.000 0.301 114 M C -2.155 174.130 176.300 -0.025 0.000 0.987 114 M CA -0.433 54.737 55.300 -0.216 0.000 0.921 114 M CB 1.562 34.075 32.600 -0.145 0.000 1.569 114 M HN 0.697 nan 8.290 nan 0.000 0.431 115 F N 7.191 127.070 119.950 -0.118 0.000 2.539 115 F HA 0.607 5.132 4.527 -0.004 0.000 0.318 115 F C -1.122 174.679 175.800 0.002 0.000 1.135 115 F CA -1.233 56.758 58.000 -0.014 0.000 0.915 115 F CB 1.124 40.209 39.000 0.142 0.000 1.176 115 F HN 0.416 nan 8.300 nan 0.000 0.440 116 I N 7.305 127.651 120.570 -0.373 0.000 2.862 116 I HA 0.253 4.420 4.170 -0.004 0.000 0.285 116 I C -2.775 173.035 176.117 -0.511 0.000 1.339 116 I CA -1.519 59.560 61.300 -0.368 0.000 1.002 116 I CB 0.486 38.370 38.000 -0.194 0.000 1.618 116 I HN 0.264 nan 8.210 nan 0.000 0.593 117 P HA 0.259 nan 4.420 nan 0.000 0.275 117 P C -0.034 177.108 177.300 -0.264 0.000 1.227 117 P CA -0.028 62.771 63.100 -0.502 0.000 0.781 117 P CB 1.561 32.949 31.700 -0.520 0.000 0.906 118 A N 3.845 126.513 122.820 -0.253 0.000 2.409 118 A HA 0.333 4.650 4.320 -0.004 0.000 0.262 118 A C 0.094 177.594 177.584 -0.140 0.000 1.113 118 A CA -0.108 51.854 52.037 -0.125 0.000 0.790 118 A CB 0.007 18.911 19.000 -0.159 0.000 1.046 118 A HN 0.584 nan 8.150 nan 0.000 0.496 119 Q N 0.703 120.356 119.800 -0.245 0.000 2.389 119 Q HA 0.478 4.816 4.340 -0.004 0.000 0.277 119 Q C -0.805 174.921 176.000 -0.456 0.000 1.082 119 Q CA -0.758 54.833 55.803 -0.353 0.000 0.810 119 Q CB 2.911 31.424 28.738 -0.376 0.000 1.374 119 Q HN 0.772 nan 8.270 nan 0.000 0.422 120 R N 2.043 122.396 120.500 -0.245 0.000 2.343 120 R HA 0.473 4.810 4.340 -0.004 0.000 0.320 120 R C -1.654 174.608 176.300 -0.063 0.000 0.956 120 R CA -0.635 55.369 56.100 -0.160 0.000 0.836 120 R CB 0.801 31.055 30.300 -0.077 0.000 1.151 120 R HN 0.495 nan 8.270 nan 0.000 0.450 121 L N 3.052 124.290 121.223 0.025 0.000 2.313 121 L HA 0.424 4.762 4.340 -0.004 0.000 0.283 121 L C -1.004 175.993 176.870 0.212 0.000 1.013 121 L CA 0.028 54.968 54.840 0.167 0.000 0.816 121 L CB 2.175 44.438 42.059 0.340 0.000 1.236 121 L HN 0.512 nan 8.230 nan 0.000 0.419 122 S N 5.845 121.644 115.700 0.165 0.000 2.438 122 S HA 0.670 5.138 4.470 -0.004 0.000 0.293 122 S C -0.635 174.103 174.600 0.229 0.000 1.141 122 S CA -0.350 57.943 58.200 0.155 0.000 1.080 122 S CB 0.187 63.423 63.200 0.060 0.000 0.978 122 S HN 0.495 nan 8.310 nan 0.000 0.479 123 F N -0.026 119.929 119.950 0.009 0.000 2.620 123 F HA 0.683 5.208 4.527 -0.004 0.000 0.320 123 F C -0.609 175.192 175.800 0.003 0.000 1.069 123 F CA -1.706 56.293 58.000 -0.003 0.000 0.953 123 F CB 1.013 40.001 39.000 -0.019 0.000 1.322 123 F HN 0.244 nan 8.300 nan 0.000 0.479 124 M N 3.241 122.816 119.600 -0.041 0.000 2.364 124 M HA 0.250 4.727 4.480 -0.004 0.000 0.342 124 M C -0.918 175.245 176.300 -0.229 0.000 1.601 124 M CA 0.321 55.553 55.300 -0.114 0.000 1.156 124 M CB 0.051 32.664 32.600 0.022 0.000 1.912 124 M HN 0.676 nan 8.290 nan 0.000 0.460 125 c N 4.195 122.602 118.600 -0.321 0.000 2.705 125 c HA 0.274 4.842 4.570 -0.004 0.000 0.369 125 c C -0.876 173.130 174.090 -0.140 0.000 1.069 125 c CA -1.025 55.153 56.329 -0.253 0.000 1.260 125 c CB 1.195 43.426 42.510 -0.465 0.000 1.764 125 c HN 0.822 nan 8.230 nan 0.000 0.469 126 D N 6.829 127.187 120.400 -0.071 0.000 2.338 126 D HA 0.281 4.918 4.640 -0.004 0.000 0.255 126 D C -1.315 174.952 176.300 -0.055 0.000 1.237 126 D CA -1.545 52.422 54.000 -0.054 0.000 0.883 126 D CB 1.376 42.154 40.800 -0.036 0.000 1.087 126 D HN 0.512 nan 8.370 nan 0.000 0.485 127 P HA 0.060 nan 4.420 nan 0.000 0.257 127 P C -0.122 177.130 177.300 -0.080 0.000 1.325 127 P CA -0.258 62.804 63.100 -0.064 0.000 0.850 127 P CB -0.059 31.631 31.700 -0.018 0.000 1.324 128 T N 1.022 115.540 114.554 -0.061 0.000 2.831 128 T HA 0.301 4.649 4.350 -0.004 0.000 0.291 128 T C 1.463 176.119 174.700 -0.074 0.000 0.981 128 T CA 1.609 63.679 62.100 -0.051 0.000 1.174 128 T CB -0.286 68.560 68.868 -0.037 0.000 0.929 128 T HN 0.389 nan 8.240 nan 0.000 0.532 129 G N 2.283 111.046 108.800 -0.063 0.000 2.176 129 G HA2 -0.277 3.680 3.960 -0.004 0.000 0.232 129 G HA3 -0.277 3.680 3.960 -0.004 0.000 0.232 129 G C 1.053 175.891 174.900 -0.103 0.000 0.986 129 G CA 0.177 45.234 45.100 -0.072 0.000 0.643 129 G HN 0.708 nan 8.290 nan 0.000 0.522 130 V N 1.849 121.689 119.914 -0.125 0.000 2.490 130 V HA -0.072 4.046 4.120 -0.004 0.000 0.250 130 V C 2.370 178.464 176.094 -0.000 0.000 1.061 130 V CA 2.989 65.204 62.300 -0.142 0.000 1.064 130 V CB -0.167 31.598 31.823 -0.097 0.000 0.670 130 V HN 0.664 nan 8.190 nan 0.000 0.461 131 D N 0.159 120.571 120.400 0.020 0.000 2.352 131 D HA 0.007 4.644 4.640 -0.004 0.000 0.232 131 D C 0.952 177.258 176.300 0.011 0.000 1.055 131 D CA 0.778 54.800 54.000 0.037 0.000 0.891 131 D CB -0.190 40.631 40.800 0.035 0.000 0.897 131 D HN 0.633 nan 8.370 nan 0.000 0.529 132 S N -0.878 114.817 115.700 -0.008 0.000 2.768 132 S HA 0.280 4.747 4.470 -0.004 0.000 0.300 132 S C 0.942 175.535 174.600 -0.011 0.000 1.122 132 S CA -0.757 57.435 58.200 -0.013 0.000 0.995 132 S CB 2.035 65.221 63.200 -0.024 0.000 1.195 132 S HN -0.050 nan 8.310 nan 0.000 0.547 133 E N 0.661 120.854 120.200 -0.011 0.000 2.158 133 E HA -0.093 4.254 4.350 -0.004 0.000 0.191 133 E C 1.661 178.251 176.600 -0.016 0.000 0.982 133 E CA 0.968 57.362 56.400 -0.009 0.000 0.823 133 E CB -0.040 29.655 29.700 -0.007 0.000 0.766 133 E HN 0.747 nan 8.360 nan 0.000 0.468 134 E N 0.658 120.843 120.200 -0.026 0.000 2.216 134 E HA 0.026 4.373 4.350 -0.004 0.000 0.192 134 E C 1.358 177.925 176.600 -0.054 0.000 0.988 134 E CA 0.837 57.217 56.400 -0.033 0.000 0.834 134 E CB -0.296 29.385 29.700 -0.032 0.000 0.772 134 E HN 0.149 nan 8.360 nan 0.000 0.479 135 G N 0.612 109.368 108.800 -0.075 0.000 2.632 135 G HA2 -0.218 3.739 3.960 -0.004 0.000 0.224 135 G HA3 -0.218 3.739 3.960 -0.004 0.000 0.224 135 G C -0.701 174.068 174.900 -0.218 0.000 1.341 135 G CA -0.101 44.914 45.100 -0.142 0.000 0.880 135 G HN 0.558 nan 8.290 nan 0.000 0.566 136 V N -0.550 119.123 119.914 -0.403 0.000 2.925 136 V HA 0.817 4.934 4.120 -0.004 0.000 0.311 136 V C 0.086 175.979 176.094 -0.335 0.000 1.104 136 V CA 0.336 62.410 62.300 -0.377 0.000 0.954 136 V CB 2.272 33.839 31.823 -0.427 0.000 1.022 136 V HN 1.460 nan 8.190 nan 0.000 0.427 137 T N 4.878 119.356 114.554 -0.128 0.000 2.767 137 T HA 0.583 4.930 4.350 -0.004 0.000 0.284 137 T C -0.613 174.136 174.700 0.083 0.000 0.973 137 T CA -0.169 61.935 62.100 0.006 0.000 0.996 137 T CB 0.749 69.625 68.868 0.014 0.000 0.927 137 T HN 0.813 nan 8.240 nan 0.000 0.456 138 c N 2.539 121.272 118.600 0.220 0.000 2.889 138 c HA 0.979 5.546 4.570 -0.004 0.000 0.307 138 c C -0.212 174.035 174.090 0.261 0.000 1.251 138 c CA -0.501 56.002 56.329 0.290 0.000 1.593 138 c CB 1.312 44.088 42.510 0.442 0.000 2.104 138 c HN 1.050 nan 8.230 nan 0.000 0.476 139 A N 1.072 124.058 122.820 0.277 0.000 2.520 139 A HA 0.825 5.142 4.320 -0.004 0.000 0.298 139 A C -1.556 176.070 177.584 0.071 0.000 1.051 139 A CA -0.420 51.684 52.037 0.111 0.000 0.690 139 A CB 1.585 20.634 19.000 0.080 0.000 1.281 139 A HN 1.346 nan 8.150 nan 0.000 0.402 140 V N 2.472 122.293 119.914 -0.155 0.000 2.668 140 V HA 0.529 4.646 4.120 -0.004 0.000 0.304 140 V C -0.916 175.047 176.094 -0.218 0.000 1.071 140 V CA -0.701 61.448 62.300 -0.250 0.000 0.894 140 V CB 1.832 33.271 31.823 -0.640 0.000 1.008 140 V HN 0.910 nan 8.190 nan 0.000 0.425 141 K N 5.774 126.082 120.400 -0.153 0.000 2.174 141 K HA 0.569 4.886 4.320 -0.004 0.000 0.275 141 K C -1.339 174.965 176.600 -0.493 0.000 1.015 141 K CA -0.031 56.199 56.287 -0.094 0.000 0.933 141 K CB 1.283 33.864 32.500 0.134 0.000 1.025 141 K HN 0.552 nan 8.250 nan 0.000 0.463 142 F N 0.302 120.070 119.950 -0.303 0.000 2.508 142 F HA 0.614 5.138 4.527 -0.004 0.000 0.325 142 F C 0.751 176.303 175.800 -0.413 0.000 1.090 142 F CA -0.275 57.495 58.000 -0.384 0.000 0.945 142 F CB 2.458 41.417 39.000 -0.069 0.000 1.156 142 F HN 0.648 nan 8.300 nan 0.000 0.463 143 G N 0.392 108.978 108.800 -0.357 0.000 2.506 143 G HA2 0.369 4.326 3.960 -0.004 0.000 0.292 143 G HA3 0.369 4.326 3.960 -0.004 0.000 0.292 143 G C -1.499 173.541 174.900 0.234 0.000 1.425 143 G CA -0.877 44.239 45.100 0.027 0.000 0.788 143 G HN 0.623 nan 8.290 nan 0.000 0.490 144 S N -0.896 115.006 115.700 0.337 0.000 2.566 144 S HA 0.102 4.570 4.470 -0.004 0.000 0.280 144 S C 0.862 175.770 174.600 0.513 0.000 1.343 144 S CA 0.149 58.589 58.200 0.400 0.000 1.036 144 S CB 0.324 63.767 63.200 0.404 0.000 0.866 144 S HN 0.589 nan 8.310 nan 0.000 0.526 145 W N 3.461 124.914 121.300 0.254 0.000 2.630 145 W HA 0.103 4.761 4.660 -0.004 0.000 0.271 145 W C 1.155 177.736 176.519 0.103 0.000 1.244 145 W CA 1.018 58.481 57.345 0.196 0.000 1.353 145 W CB 0.180 29.723 29.460 0.138 0.000 1.080 145 W HN 0.687 nan 8.180 nan 0.000 0.594 146 V N -3.305 116.668 119.914 0.098 0.000 3.451 146 V HA 0.296 4.414 4.120 -0.004 0.000 0.288 146 V C -0.702 175.283 176.094 -0.182 0.000 1.502 146 V CA -0.166 62.059 62.300 -0.126 0.000 1.026 146 V CB -0.768 30.926 31.823 -0.216 0.000 0.840 146 V HN -0.066 nan 8.190 nan 0.000 0.437 147 Y N 2.767 123.153 120.300 0.143 0.000 2.328 147 Y HA 0.717 5.264 4.550 -0.004 0.000 0.337 147 Y C 1.193 177.143 175.900 0.083 0.000 1.008 147 Y CA -0.113 58.058 58.100 0.118 0.000 1.129 147 Y CB 1.597 40.138 38.460 0.135 0.000 1.185 147 Y HN 0.313 nan 8.280 nan 0.000 0.476 148 S N 0.955 116.741 115.700 0.144 0.000 2.617 148 S HA 0.185 4.652 4.470 -0.004 0.000 0.255 148 S C 1.471 175.998 174.600 -0.122 0.000 1.318 148 S CA -0.198 57.888 58.200 -0.191 0.000 0.978 148 S CB 0.705 63.636 63.200 -0.449 0.000 0.961 148 S HN 0.937 nan 8.310 nan 0.000 0.582 149 G N -0.788 107.812 108.800 -0.334 0.000 2.848 149 G HA2 0.087 4.044 3.960 -0.004 0.000 0.208 149 G HA3 0.087 4.044 3.960 -0.004 0.000 0.208 149 G C 0.455 175.365 174.900 0.017 0.000 1.152 149 G CA -0.080 44.924 45.100 -0.160 0.000 0.789 149 G HN 0.591 nan 8.290 nan 0.000 0.531 150 F N 0.429 120.315 119.950 -0.106 0.000 2.797 150 F HA 0.295 4.820 4.527 -0.005 0.000 0.302 150 F C 2.061 177.852 175.800 -0.015 0.000 1.130 150 F CA -0.199 57.772 58.000 -0.049 0.000 1.387 150 F CB 0.397 39.370 39.000 -0.045 0.000 1.107 150 F HN 0.269 nan 8.300 nan 0.000 0.577 151 E N -0.805 119.501 120.200 0.177 0.000 2.357 151 E HA 0.277 4.624 4.350 -0.004 0.000 0.202 151 E C 0.146 176.743 176.600 -0.005 0.000 0.855 151 E CA 0.278 56.737 56.400 0.099 0.000 1.048 151 E CB 0.954 30.792 29.700 0.229 0.000 1.037 151 E HN 0.037 nan 8.360 nan 0.000 0.499 152 I N 2.198 122.791 120.570 0.038 0.000 2.411 152 I HA 0.188 4.356 4.170 -0.004 0.000 0.284 152 I C -1.094 175.061 176.117 0.063 0.000 1.012 152 I CA -0.720 60.598 61.300 0.030 0.000 1.119 152 I CB 1.498 39.526 38.000 0.047 0.000 1.261 152 I HN -0.029 nan 8.210 nan 0.000 0.448 153 D N 7.292 127.729 120.400 0.061 0.000 2.325 153 D HA 0.326 4.963 4.640 -0.004 0.000 0.251 153 D C -0.642 175.697 176.300 0.065 0.000 1.196 153 D CA 0.057 54.093 54.000 0.059 0.000 0.866 153 D CB 0.874 41.711 40.800 0.062 0.000 1.101 153 D HN 0.333 nan 8.370 nan 0.000 0.476 154 L N 4.144 125.405 121.223 0.063 0.000 2.312 154 L HA 0.460 4.797 4.340 -0.004 0.000 0.281 154 L C 0.037 176.939 176.870 0.053 0.000 1.070 154 L CA -0.542 54.339 54.840 0.068 0.000 0.805 154 L CB 0.963 43.070 42.059 0.080 0.000 1.174 154 L HN 0.500 nan 8.230 nan 0.000 0.434 155 K N 0.452 120.880 120.400 0.047 0.000 2.522 155 K HA 0.689 5.006 4.320 -0.004 0.000 0.275 155 K C -0.808 175.804 176.600 0.020 0.000 1.006 155 K CA -0.895 55.413 56.287 0.034 0.000 0.890 155 K CB 1.585 34.104 32.500 0.032 0.000 1.475 155 K HN 0.431 nan 8.250 nan 0.000 0.441 156 T N -2.462 112.101 114.554 0.015 0.000 2.940 156 T HA 0.374 4.722 4.350 -0.004 0.000 0.288 156 T C -0.288 174.411 174.700 -0.001 0.000 1.033 156 T CA -0.696 61.404 62.100 0.000 0.000 1.033 156 T CB 1.318 70.192 68.868 0.010 0.000 1.079 156 T HN 0.487 nan 8.240 nan 0.000 0.496 157 D N 0.183 120.576 120.400 -0.011 0.000 2.305 157 D HA 0.160 4.797 4.640 -0.004 0.000 0.206 157 D C 0.647 176.945 176.300 -0.004 0.000 0.974 157 D CA 0.886 54.881 54.000 -0.009 0.000 0.871 157 D CB 0.665 41.455 40.800 -0.017 0.000 0.947 157 D HN 0.724 nan 8.370 nan 0.000 0.516 158 T N -0.792 113.761 114.554 -0.002 0.000 2.885 158 T HA 0.141 4.488 4.350 -0.004 0.000 0.322 158 T C -1.075 173.630 174.700 0.009 0.000 1.387 158 T CA -0.681 61.421 62.100 0.003 0.000 1.041 158 T CB 1.517 70.386 68.868 0.001 0.000 1.287 158 T HN -0.363 nan 8.240 nan 0.000 0.491 159 D N 1.564 121.971 120.400 0.012 0.000 2.340 159 D HA 0.127 4.765 4.640 -0.004 0.000 0.220 159 D C 0.375 176.684 176.300 0.014 0.000 1.039 159 D CA 0.266 54.276 54.000 0.016 0.000 0.866 159 D CB 0.365 41.175 40.800 0.015 0.000 0.913 159 D HN 0.308 nan 8.370 nan 0.000 0.523 160 Q N 1.126 120.933 119.800 0.011 0.000 2.314 160 Q HA 0.193 4.530 4.340 -0.004 0.000 0.257 160 Q C -0.682 175.326 176.000 0.015 0.000 0.975 160 Q CA -0.428 55.380 55.803 0.008 0.000 0.933 160 Q CB 1.039 29.779 28.738 0.005 0.000 1.195 160 Q HN -0.146 nan 8.270 nan 0.000 0.426 161 V N 4.140 124.063 119.914 0.015 0.000 2.655 161 V HA -0.015 4.102 4.120 -0.004 0.000 0.300 161 V C 0.364 176.469 176.094 0.018 0.000 1.044 161 V CA -0.118 62.198 62.300 0.027 0.000 1.095 161 V CB 0.932 32.757 31.823 0.004 0.000 0.952 161 V HN 0.734 nan 8.190 nan 0.000 0.485 162 D N 4.141 124.557 120.400 0.027 0.000 2.343 162 D HA 0.198 4.835 4.640 -0.004 0.000 0.255 162 D C 0.399 176.716 176.300 0.028 0.000 1.187 162 D CA 0.148 54.160 54.000 0.020 0.000 0.875 162 D CB 1.027 41.837 40.800 0.017 0.000 1.136 162 D HN 0.450 nan 8.370 nan 0.000 0.469 163 L N 2.818 124.057 121.223 0.027 0.000 2.857 163 L HA 0.046 4.383 4.340 -0.004 0.000 0.249 163 L C 2.097 179.012 176.870 0.075 0.000 1.172 163 L CA -0.113 54.759 54.840 0.053 0.000 0.980 163 L CB 0.107 42.164 42.059 -0.003 0.000 1.299 163 L HN 0.337 nan 8.230 nan 0.000 0.535 164 S N -1.431 114.297 115.700 0.047 0.000 2.419 164 S HA -0.108 4.360 4.470 -0.004 0.000 0.233 164 S C 1.600 176.232 174.600 0.053 0.000 1.016 164 S CA 1.215 59.442 58.200 0.045 0.000 0.974 164 S CB -0.158 63.060 63.200 0.030 0.000 0.786 164 S HN 0.331 nan 8.310 nan 0.000 0.492 165 S N 0.050 115.774 115.700 0.039 0.000 2.572 165 S HA 0.301 4.768 4.470 -0.004 0.000 0.228 165 S C -0.119 174.510 174.600 0.049 0.000 0.963 165 S CA -0.714 57.499 58.200 0.021 0.000 0.939 165 S CB -0.390 62.776 63.200 -0.056 0.000 0.804 165 S HN 0.613 nan 8.310 nan 0.000 0.480 166 Y N 2.930 123.230 120.300 -0.001 0.000 2.717 166 Y HA 0.031 4.579 4.550 -0.004 0.000 0.330 166 Y C 0.241 176.204 175.900 0.104 0.000 1.217 166 Y CA -0.702 57.420 58.100 0.036 0.000 1.506 166 Y CB 0.057 38.534 38.460 0.028 0.000 1.268 166 Y HN 0.280 nan 8.280 nan 0.000 0.561 167 Y N 6.305 126.275 120.300 -0.549 0.000 2.729 167 Y HA 0.154 4.701 4.550 -0.004 0.000 0.331 167 Y C 0.931 176.770 175.900 -0.102 0.000 1.208 167 Y CA -0.382 57.535 58.100 -0.305 0.000 1.521 167 Y CB 0.498 38.743 38.460 -0.360 0.000 1.233 167 Y HN 0.780 nan 8.280 nan 0.000 0.539 168 A N 3.544 126.231 122.820 -0.221 0.000 2.066 168 A HA -0.057 4.260 4.320 -0.004 0.000 0.218 168 A C 1.653 178.963 177.584 -0.456 0.000 1.157 168 A CA 1.466 53.372 52.037 -0.217 0.000 0.670 168 A CB -0.287 18.654 19.000 -0.098 0.000 0.804 168 A HN 0.626 nan 8.150 nan 0.000 0.453 169 S N -0.095 114.935 115.700 -1.116 0.000 2.561 169 S HA 0.227 4.694 4.470 -0.004 0.000 0.245 169 S C 0.529 174.674 174.600 -0.758 0.000 1.001 169 S CA -0.016 57.686 58.200 -0.830 0.000 1.002 169 S CB -0.086 62.794 63.200 -0.532 0.000 0.805 169 S HN 0.489 nan 8.310 nan 0.000 0.458 170 S N 1.717 117.043 115.700 -0.622 0.000 2.576 170 S HA 0.109 4.576 4.470 -0.004 0.000 0.272 170 S C 1.410 175.970 174.600 -0.067 0.000 1.352 170 S CA -0.230 57.936 58.200 -0.058 0.000 1.021 170 S CB 0.426 63.682 63.200 0.093 0.000 0.887 170 S HN 0.192 nan 8.310 nan 0.000 0.542 171 K N 1.676 122.020 120.400 -0.092 0.000 2.283 171 K HA -0.020 4.297 4.320 -0.004 0.000 0.202 171 K C -0.404 175.795 176.600 -0.668 0.000 1.048 171 K CA 1.134 57.173 56.287 -0.414 0.000 0.948 171 K CB -0.254 31.884 32.500 -0.603 0.000 0.742 171 K HN 0.638 nan 8.250 nan 0.000 0.458 172 Y N 1.309 121.714 120.300 0.174 0.000 2.376 172 Y HA 0.191 4.738 4.550 -0.005 0.000 0.340 172 Y C 0.113 176.158 175.900 0.240 0.000 0.965 172 Y CA -1.457 56.783 58.100 0.233 0.000 1.078 172 Y CB 1.294 39.918 38.460 0.273 0.000 1.193 172 Y HN -0.019 nan 8.280 nan 0.000 0.452 173 E N 2.645 123.012 120.200 0.277 0.000 2.242 173 E HA 0.523 4.871 4.350 -0.004 0.000 0.275 173 E C -0.977 175.674 176.600 0.085 0.000 1.002 173 E CA -0.850 55.636 56.400 0.143 0.000 0.841 173 E CB 1.572 31.318 29.700 0.077 0.000 1.109 173 E HN 0.323 nan 8.360 nan 0.000 0.394 174 I N 3.435 123.928 120.570 -0.128 0.000 2.325 174 I HA 0.042 4.210 4.170 -0.004 0.000 0.291 174 I C 0.973 177.058 176.117 -0.053 0.000 1.019 174 I CA -0.259 60.950 61.300 -0.153 0.000 1.302 174 I CB 0.725 38.468 38.000 -0.429 0.000 1.401 174 I HN 0.773 nan 8.210 nan 0.000 0.485 175 L N 4.289 125.520 121.223 0.014 0.000 2.221 175 L HA 0.071 4.408 4.340 -0.004 0.000 0.202 175 L C 0.670 177.538 176.870 -0.004 0.000 1.074 175 L CA 0.678 55.524 54.840 0.009 0.000 0.795 175 L CB -0.074 41.999 42.059 0.024 0.000 0.960 175 L HN 0.778 nan 8.230 nan 0.000 0.458 176 S N -1.160 114.542 115.700 0.003 0.000 2.547 176 S HA 0.754 5.221 4.470 -0.004 0.000 0.270 176 S C -1.005 173.590 174.600 -0.009 0.000 1.150 176 S CA -0.572 57.623 58.200 -0.009 0.000 0.850 176 S CB 2.435 65.635 63.200 -0.001 0.000 1.118 176 S HN 0.092 nan 8.310 nan 0.000 0.461 177 A N 1.692 124.496 122.820 -0.026 0.000 2.385 177 A HA 0.867 5.184 4.320 -0.004 0.000 0.290 177 A C -0.132 177.437 177.584 -0.026 0.000 1.094 177 A CA -0.364 51.651 52.037 -0.036 0.000 0.729 177 A CB 0.985 19.948 19.000 -0.061 0.000 1.194 177 A HN 1.671 nan 8.150 nan 0.000 0.442 178 T N -0.231 114.308 114.554 -0.025 0.000 2.916 178 T HA 0.761 5.109 4.350 -0.004 0.000 0.292 178 T C -0.834 173.853 174.700 -0.022 0.000 1.064 178 T CA -0.694 61.398 62.100 -0.013 0.000 1.011 178 T CB 1.724 70.591 68.868 -0.001 0.000 1.152 178 T HN 0.940 nan 8.240 nan 0.000 0.510 179 Q N 0.364 120.169 119.800 0.009 0.000 2.337 179 Q HA 0.556 4.893 4.340 -0.004 0.000 0.260 179 Q C -1.281 174.745 176.000 0.043 0.000 0.982 179 Q CA -0.923 54.902 55.803 0.036 0.000 0.734 179 Q CB 1.387 30.195 28.738 0.118 0.000 1.272 179 Q HN 0.858 nan 8.270 nan 0.000 0.461 180 T N -0.071 114.508 114.554 0.041 0.000 2.841 180 T HA 0.449 4.796 4.350 -0.004 0.000 0.285 180 T C -0.390 174.340 174.700 0.050 0.000 0.991 180 T CA -0.891 61.233 62.100 0.039 0.000 0.966 180 T CB 1.768 70.654 68.868 0.029 0.000 0.962 180 T HN 0.690 nan 8.240 nan 0.000 0.438 181 R N 2.620 123.148 120.500 0.046 0.000 2.522 181 R HA 0.194 4.531 4.340 -0.004 0.000 0.284 181 R C -0.336 175.988 176.300 0.041 0.000 1.032 181 R CA 0.142 56.271 56.100 0.048 0.000 1.049 181 R CB 0.368 30.691 30.300 0.038 0.000 0.956 181 R HN 0.718 nan 8.270 nan 0.000 0.422 182 Q N 2.631 122.458 119.800 0.044 0.000 2.342 182 Q HA 0.420 4.757 4.340 -0.004 0.000 0.267 182 Q C -1.290 174.712 176.000 0.004 0.000 1.038 182 Q CA -1.053 54.768 55.803 0.030 0.000 0.832 182 Q CB 2.948 31.713 28.738 0.045 0.000 1.323 182 Q HN 0.358 nan 8.270 nan 0.000 0.448 183 V N 2.505 122.401 119.914 -0.029 0.000 2.409 183 V HA 0.286 4.403 4.120 -0.004 0.000 0.291 183 V C -0.564 175.425 176.094 -0.174 0.000 1.020 183 V CA -0.791 61.439 62.300 -0.117 0.000 0.848 183 V CB 1.513 33.265 31.823 -0.118 0.000 0.990 183 V HN 0.713 nan 8.190 nan 0.000 0.430 184 Q N 3.967 123.605 119.800 -0.269 0.000 2.282 184 Q HA 0.551 4.888 4.340 -0.004 0.000 0.260 184 Q C -1.063 174.546 176.000 -0.653 0.000 0.964 184 Q CA -0.684 54.905 55.803 -0.356 0.000 0.880 184 Q CB 2.122 30.632 28.738 -0.380 0.000 1.286 184 Q HN 0.700 nan 8.270 nan 0.000 0.445 185 H N 1.601 120.519 119.070 -0.255 0.000 2.469 185 H HA 0.327 4.880 4.556 -0.004 0.000 0.342 185 H C -1.024 174.163 175.328 -0.234 0.000 1.115 185 H CA -0.406 55.501 56.048 -0.234 0.000 1.204 185 H CB 0.950 30.653 29.762 -0.099 0.000 1.492 185 H HN 0.528 nan 8.280 nan 0.000 0.499 186 Y N 0.188 120.575 120.300 0.145 0.000 2.387 186 Y HA 0.050 4.597 4.550 -0.005 0.000 0.336 186 Y C 1.694 177.634 175.900 0.067 0.000 1.067 186 Y CA -1.098 57.032 58.100 0.050 0.000 1.114 186 Y CB 1.468 39.904 38.460 -0.040 0.000 1.208 186 Y HN 0.584 nan 8.280 nan 0.000 0.458 187 S N -0.991 114.839 115.700 0.218 0.000 2.442 187 S HA -0.196 4.271 4.470 -0.004 0.000 0.236 187 S C 1.719 176.381 174.600 0.103 0.000 1.007 187 S CA 1.078 59.352 58.200 0.123 0.000 0.965 187 S CB -1.014 62.234 63.200 0.080 0.000 0.773 187 S HN 0.885 nan 8.310 nan 0.000 0.504 188 C N 0.453 119.823 119.300 0.116 0.000 2.464 188 C HA 0.399 4.856 4.460 -0.004 0.000 0.278 188 C C 1.015 176.068 174.990 0.105 0.000 1.375 188 C CA -1.147 57.923 59.018 0.087 0.000 1.761 188 C CB -1.687 26.088 27.740 0.058 0.000 1.944 188 C HN 0.613 nan 8.230 nan 0.000 0.509 189 C N 1.178 120.568 119.300 0.150 0.000 2.547 189 C HA 0.528 4.985 4.460 -0.004 0.000 0.313 189 C C -1.114 173.963 174.990 0.146 0.000 1.191 189 C CA -0.807 58.308 59.018 0.162 0.000 1.474 189 C CB 1.269 29.144 27.740 0.224 0.000 2.081 189 C HN 0.338 nan 8.230 nan 0.000 0.476 190 P HA -0.043 nan 4.420 nan 0.000 0.233 190 P C 0.269 177.534 177.300 -0.058 0.000 1.167 190 P CA 1.148 64.316 63.100 0.113 0.000 0.770 190 P CB 0.216 32.038 31.700 0.203 0.000 0.837 191 E N 2.384 122.449 120.200 -0.226 0.000 2.313 191 E HA 0.236 4.584 4.350 -0.004 0.000 0.276 191 E C -2.537 173.626 176.600 -0.728 0.000 1.031 191 E CA -2.646 53.183 56.400 -0.952 0.000 0.857 191 E CB 0.557 29.783 29.700 -0.789 0.000 1.040 191 E HN 0.147 nan 8.360 nan 0.000 0.408 192 P HA 0.168 nan 4.420 nan 0.000 0.278 192 P C -1.267 175.525 177.300 -0.847 0.000 1.238 192 P CA -0.327 62.324 63.100 -0.748 0.000 0.794 192 P CB 0.230 31.620 31.700 -0.515 0.000 0.955 193 Y N 1.747 121.775 120.300 -0.453 0.000 2.334 193 Y HA 0.467 5.014 4.550 -0.004 0.000 0.336 193 Y C 0.548 176.334 175.900 -0.189 0.000 0.960 193 Y CA -0.513 57.424 58.100 -0.271 0.000 1.164 193 Y CB 1.183 39.465 38.460 -0.297 0.000 1.155 193 Y HN 0.132 nan 8.280 nan 0.000 0.478 194 I N 4.393 124.969 120.570 0.009 0.000 2.433 194 I HA 0.421 4.588 4.170 -0.004 0.000 0.292 194 I C -1.087 175.110 176.117 0.134 0.000 1.001 194 I CA -0.644 60.676 61.300 0.034 0.000 1.119 194 I CB 1.697 39.702 38.000 0.008 0.000 1.289 194 I HN 0.599 nan 8.210 nan 0.000 0.438 195 D N 4.410 124.891 120.400 0.136 0.000 2.559 195 D HA 0.600 5.237 4.640 -0.004 0.000 0.250 195 D C -1.131 175.245 176.300 0.127 0.000 1.135 195 D CA -0.648 53.452 54.000 0.167 0.000 0.955 195 D CB 1.829 42.787 40.800 0.264 0.000 1.442 195 D HN 0.096 nan 8.370 nan 0.000 0.471 196 V N 0.938 120.939 119.914 0.146 0.000 2.417 196 V HA 0.444 4.561 4.120 -0.004 0.000 0.291 196 V C -0.584 175.610 176.094 0.165 0.000 1.024 196 V CA -0.784 61.603 62.300 0.146 0.000 0.861 196 V CB 1.213 33.133 31.823 0.162 0.000 0.985 196 V HN 0.599 nan 8.190 nan 0.000 0.436 197 N N 4.140 122.901 118.700 0.102 0.000 2.426 197 N HA 0.347 5.084 4.740 -0.004 0.000 0.257 197 N C -0.984 174.530 175.510 0.006 0.000 1.002 197 N CA -0.434 52.654 53.050 0.063 0.000 0.942 197 N CB 1.365 39.882 38.487 0.050 0.000 1.112 197 N HN 0.558 nan 8.380 nan 0.000 0.499 198 L N 5.328 126.516 121.223 -0.059 0.000 2.255 198 L HA 0.488 4.825 4.340 -0.004 0.000 0.289 198 L C -1.242 175.540 176.870 -0.146 0.000 1.046 198 L CA -0.448 54.261 54.840 -0.217 0.000 0.816 198 L CB 0.718 42.468 42.059 -0.515 0.000 1.197 198 L HN 0.267 nan 8.230 nan 0.000 0.427 199 V N 6.096 125.960 119.914 -0.084 0.000 2.417 199 V HA 0.566 4.683 4.120 -0.004 0.000 0.291 199 V C -0.427 175.667 176.094 -0.001 0.000 1.024 199 V CA -0.619 61.672 62.300 -0.016 0.000 0.861 199 V CB 1.840 33.668 31.823 0.009 0.000 0.985 199 V HN 0.480 nan 8.190 nan 0.000 0.436 200 V N 5.035 124.989 119.914 0.066 0.000 2.531 200 V HA 0.491 4.608 4.120 -0.004 0.000 0.301 200 V C -0.158 176.084 176.094 0.248 0.000 1.034 200 V CA -0.894 61.474 62.300 0.113 0.000 0.865 200 V CB 1.919 33.783 31.823 0.070 0.000 0.995 200 V HN 0.836 nan 8.190 nan 0.000 0.424 201 K N 5.421 125.932 120.400 0.185 0.000 2.206 201 K HA 0.761 5.078 4.320 -0.004 0.000 0.264 201 K C -1.390 175.358 176.600 0.247 0.000 0.967 201 K CA -0.350 56.033 56.287 0.160 0.000 0.844 201 K CB 1.524 34.054 32.500 0.051 0.000 1.099 201 K HN 0.639 nan 8.250 nan 0.000 0.441 202 F N 1.052 121.008 119.950 0.011 0.000 2.741 202 F HA 0.598 5.123 4.527 -0.004 0.000 0.313 202 F C -1.439 174.405 175.800 0.074 0.000 1.153 202 F CA -1.218 56.802 58.000 0.034 0.000 0.931 202 F CB 1.053 40.081 39.000 0.047 0.000 1.335 202 F HN 0.572 nan 8.300 nan 0.000 0.460 203 R N 0.220 120.883 120.500 0.271 0.000 2.781 203 R HA 0.485 4.822 4.340 -0.004 0.000 0.269 203 R C -1.578 174.943 176.300 0.367 0.000 1.025 203 R CA -1.025 55.188 56.100 0.189 0.000 0.914 203 R CB 1.687 32.024 30.300 0.061 0.000 1.236 203 R HN 0.797 nan 8.270 nan 0.000 0.465 204 E N 1.443 121.810 120.200 0.278 0.000 2.452 204 E HA 0.017 4.364 4.350 -0.004 0.000 0.261 204 E C -0.520 176.090 176.600 0.018 0.000 0.987 204 E CA 1.104 57.558 56.400 0.090 0.000 0.926 204 E CB 0.423 30.156 29.700 0.054 0.000 0.934 204 E HN 0.660 nan 8.360 nan 0.000 0.452 205 R N 0.000 120.461 120.500 -0.066 0.000 2.786 205 R HA 0.000 4.337 4.340 -0.004 0.000 0.208 205 R CA 0.000 56.069 56.100 -0.052 0.000 0.921 205 R CB 0.000 30.283 30.300 -0.028 0.000 0.687 205 R HN 0.000 nan 8.270 nan 0.000 0.535