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 1jcf_1_A DATA FIRST_RESID 1 DATA SEQUENCE MLRKDIGIDL GTANTLVFLR GKGIVVNEPS VIAIDSTTGE ILKVGLEAKN DATA SEQUENCE MIGKTPATIK AIRPMRDGVI ADYTVALVML RYFINKAKGG MNLFKPRVVI DATA SEQUENCE GVPIGITDVE RRAILDAGLE AGASKVFLIE EPMAAAIGSN LNVEEPSGNM DATA SEQUENCE VVDIGGGTTE VAVISLGSIV TWESIRIAGD EMDEAIVQYV RETYRVAIGE DATA SEQUENCE RTAERVKIEI GNVFPSKEND ELETTVSGID LSTGLPRKLT LKGGEVREAL DATA SEQUENCE RSVVVAIVES VRTTLEKTPP ELVSDIIERG IFLTGGGSLL RGLDTLLQKE DATA SEQUENCE TGISVIRSEE PLTAVAKGAG MVLDKVNILK KLQGAG 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.314 176.300 0.023 0.000 1.140 1 M CA 0.000 55.300 55.300 -0.000 0.000 0.988 1 M CB 0.000 32.596 32.600 -0.006 0.000 1.302 2 L N 0.103 121.341 121.223 0.024 0.000 2.127 2 L HA 0.196 4.536 4.340 -0.000 0.000 0.203 2 L C 1.155 178.105 176.870 0.133 0.000 1.080 2 L CA 0.951 55.853 54.840 0.103 0.000 0.768 2 L CB -0.120 41.983 42.059 0.073 0.000 0.924 2 L HN 0.575 nan 8.230 nan 0.000 0.444 3 R N 1.541 122.057 120.500 0.026 0.000 2.215 3 R HA 0.169 4.509 4.340 -0.000 0.000 0.337 3 R C -0.560 175.764 176.300 0.040 0.000 1.010 3 R CA -0.602 55.529 56.100 0.052 0.000 0.871 3 R CB 0.650 30.936 30.300 -0.024 0.000 1.134 3 R HN -0.112 nan 8.270 nan 0.000 0.477 4 K N 2.658 123.091 120.400 0.055 0.000 2.295 4 K HA 0.092 4.412 4.320 -0.000 0.000 0.270 4 K C -0.661 175.966 176.600 0.045 0.000 1.011 4 K CA -0.160 56.148 56.287 0.034 0.000 0.953 4 K CB 0.671 33.187 32.500 0.026 0.000 0.956 4 K HN 0.523 nan 8.250 nan 0.000 0.477 5 D N 2.167 122.590 120.400 0.037 0.000 2.414 5 D HA 0.376 5.016 4.640 -0.000 0.000 0.232 5 D C -0.219 176.125 176.300 0.073 0.000 1.070 5 D CA -0.280 53.758 54.000 0.064 0.000 0.839 5 D CB 0.656 41.491 40.800 0.058 0.000 1.079 5 D HN 0.266 nan 8.370 nan 0.000 0.521 6 I N 1.106 121.734 120.570 0.096 0.000 2.474 6 I HA 0.518 4.688 4.170 -0.000 0.000 0.294 6 I C 0.759 176.963 176.117 0.145 0.000 1.005 6 I CA -0.937 60.427 61.300 0.106 0.000 1.113 6 I CB 2.285 40.333 38.000 0.079 0.000 1.289 6 I HN 0.244 nan 8.210 nan 0.000 0.436 7 G N 6.890 115.805 108.800 0.192 0.000 2.417 7 G HA2 0.760 4.720 3.960 -0.000 0.000 0.320 7 G HA3 0.760 4.720 3.960 -0.000 0.000 0.320 7 G C -0.875 174.105 174.900 0.132 0.000 1.204 7 G CA -0.375 44.824 45.100 0.166 0.000 0.923 7 G HN 0.475 nan 8.290 nan 0.000 0.466 8 I N 1.951 122.575 120.570 0.090 0.000 2.447 8 I HA 0.212 4.382 4.170 -0.000 0.000 0.287 8 I C -1.183 174.959 176.117 0.041 0.000 1.023 8 I CA -0.811 60.528 61.300 0.065 0.000 1.083 8 I CB 2.461 40.506 38.000 0.076 0.000 1.245 8 I HN 0.346 nan 8.210 nan 0.000 0.434 9 D N 7.141 127.552 120.400 0.018 0.000 2.479 9 D HA 0.175 4.815 4.640 -0.000 0.000 0.218 9 D C -0.626 175.673 176.300 -0.001 0.000 1.131 9 D CA -0.401 53.602 54.000 0.006 0.000 0.916 9 D CB 1.044 41.841 40.800 -0.006 0.000 1.022 9 D HN 0.276 nan 8.370 nan 0.000 0.515 10 L N 4.579 125.816 121.223 0.024 0.000 2.423 10 L HA 0.465 4.805 4.340 -0.000 0.000 0.249 10 L C 0.699 177.591 176.870 0.037 0.000 1.276 10 L CA -0.241 54.625 54.840 0.043 0.000 1.199 10 L CB 0.074 42.175 42.059 0.071 0.000 1.407 10 L HN 0.367 nan 8.230 nan 0.000 0.410 11 G N 0.188 108.999 108.800 0.019 0.000 2.606 11 G HA2 0.255 4.215 3.960 -0.000 0.000 0.252 11 G HA3 0.255 4.215 3.960 -0.000 0.000 0.252 11 G C 0.984 175.904 174.900 0.034 0.000 1.206 11 G CA 0.254 45.367 45.100 0.021 0.000 0.861 11 G HN 0.592 nan 8.290 nan 0.000 0.561 12 T N -2.394 112.179 114.554 0.031 0.000 2.915 12 T HA 0.099 4.449 4.350 -0.000 0.000 0.269 12 T C 2.047 176.768 174.700 0.034 0.000 1.071 12 T CA 1.781 63.902 62.100 0.035 0.000 1.132 12 T CB 0.017 68.903 68.868 0.030 0.000 0.878 12 T HN 0.646 nan 8.240 nan 0.000 0.479 13 A N 1.487 124.323 122.820 0.027 0.000 1.970 13 A HA 0.428 4.748 4.320 -0.000 0.000 0.204 13 A C 0.866 178.463 177.584 0.021 0.000 1.325 13 A CA -0.114 51.937 52.037 0.024 0.000 0.767 13 A CB 0.155 19.165 19.000 0.016 0.000 0.949 13 A HN 0.570 nan 8.150 nan 0.000 0.481 14 N N -1.167 117.536 118.700 0.005 0.000 2.240 14 N HA 0.521 5.261 4.740 -0.000 0.000 0.302 14 N C -1.659 173.817 175.510 -0.056 0.000 1.106 14 N CA -0.372 52.665 53.050 -0.022 0.000 0.778 14 N CB 2.080 40.550 38.487 -0.028 0.000 1.431 14 N HN 0.017 nan 8.380 nan 0.000 0.479 15 T N 2.174 116.637 114.554 -0.151 0.000 2.786 15 T HA 0.405 4.755 4.350 -0.000 0.000 0.283 15 T C -0.902 173.626 174.700 -0.286 0.000 0.992 15 T CA -0.500 61.451 62.100 -0.247 0.000 0.954 15 T CB 0.507 69.081 68.868 -0.491 0.000 0.934 15 T HN 0.100 nan 8.240 nan 0.000 0.440 16 L N 4.006 125.135 121.223 -0.157 0.000 2.346 16 L HA 0.698 5.038 4.340 -0.000 0.000 0.276 16 L C -0.477 176.360 176.870 -0.054 0.000 1.006 16 L CA -0.848 53.932 54.840 -0.100 0.000 0.817 16 L CB 1.876 43.915 42.059 -0.034 0.000 1.272 16 L HN 0.383 nan 8.230 nan 0.000 0.421 17 V N 3.599 123.495 119.914 -0.030 0.000 2.531 17 V HA 0.426 4.546 4.120 -0.000 0.000 0.301 17 V C -0.724 175.428 176.094 0.097 0.000 1.034 17 V CA -0.667 61.652 62.300 0.031 0.000 0.865 17 V CB 2.238 34.062 31.823 0.000 0.000 0.995 17 V HN 0.533 nan 8.190 nan 0.000 0.424 18 F N 5.890 125.831 119.950 -0.016 0.000 2.436 18 F HA 0.785 5.312 4.527 -0.000 0.000 0.340 18 F C -0.782 175.016 175.800 -0.002 0.000 1.113 18 F CA -0.851 57.142 58.000 -0.011 0.000 1.022 18 F CB 1.625 40.619 39.000 -0.010 0.000 1.128 18 F HN 0.427 nan 8.300 nan 0.000 0.466 19 L N 7.053 127.893 121.223 -0.638 0.000 2.319 19 L HA 0.517 4.857 4.340 -0.000 0.000 0.281 19 L C -0.424 176.045 176.870 -0.668 0.000 1.005 19 L CA -0.478 54.108 54.840 -0.423 0.000 0.828 19 L CB 1.111 43.014 42.059 -0.260 0.000 1.227 19 L HN 0.597 nan 8.230 nan 0.000 0.415 20 R N 3.974 124.296 120.500 -0.297 0.000 2.538 20 R HA 0.356 4.696 4.340 -0.000 0.000 0.282 20 R C 0.999 177.204 176.300 -0.159 0.000 1.009 20 R CA 0.911 56.928 56.100 -0.138 0.000 1.063 20 R CB 0.193 30.529 30.300 0.061 0.000 0.945 20 R HN 1.043 nan 8.270 nan 0.000 0.414 21 G N 1.893 110.617 108.800 -0.126 0.000 2.175 21 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.244 21 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.244 21 G C 0.689 175.514 174.900 -0.126 0.000 0.982 21 G CA 0.668 45.715 45.100 -0.088 0.000 0.641 21 G HN 0.627 nan 8.290 nan 0.000 0.527 22 K N -0.963 119.295 120.400 -0.235 0.000 2.603 22 K HA 0.477 4.797 4.320 -0.000 0.000 0.205 22 K C 1.348 177.797 176.600 -0.251 0.000 1.500 22 K CA 1.219 57.384 56.287 -0.204 0.000 1.059 22 K CB 0.619 33.010 32.500 -0.181 0.000 1.416 22 K HN 1.738 nan 8.250 nan 0.000 0.562 23 G N 1.344 109.820 108.800 -0.539 0.000 2.451 23 G HA2 -0.150 3.810 3.960 -0.000 0.000 0.208 23 G HA3 -0.150 3.810 3.960 -0.000 0.000 0.208 23 G C -0.935 173.755 174.900 -0.350 0.000 1.248 23 G CA -0.368 44.475 45.100 -0.428 0.000 0.989 23 G HN 0.019 nan 8.290 nan 0.000 0.559 24 I N 2.272 122.850 120.570 0.013 0.000 2.505 24 I HA 0.215 4.385 4.170 -0.000 0.000 0.287 24 I C 1.868 177.967 176.117 -0.030 0.000 1.104 24 I CA 0.739 62.069 61.300 0.051 0.000 1.387 24 I CB 0.466 38.523 38.000 0.094 0.000 1.404 24 I HN 1.048 nan 8.210 nan 0.000 0.528 25 V N 5.025 124.908 119.914 -0.051 0.000 3.605 25 V HA 0.318 4.438 4.120 -0.000 0.000 0.284 25 V C 0.331 176.406 176.094 -0.031 0.000 1.386 25 V CA 0.040 62.310 62.300 -0.050 0.000 1.053 25 V CB 0.621 32.401 31.823 -0.071 0.000 0.857 25 V HN 0.378 nan 8.190 nan 0.000 0.436 26 V N 1.842 121.734 119.914 -0.037 0.000 2.668 26 V HA 0.496 4.616 4.120 -0.000 0.000 0.304 26 V C -1.101 174.932 176.094 -0.103 0.000 1.071 26 V CA -0.417 61.844 62.300 -0.065 0.000 0.894 26 V CB 1.656 33.424 31.823 -0.093 0.000 1.008 26 V HN 0.545 nan 8.190 nan 0.000 0.425 27 N N 3.230 121.872 118.700 -0.098 0.000 2.653 27 N HA 0.499 5.239 4.740 -0.000 0.000 0.261 27 N C -1.253 174.204 175.510 -0.088 0.000 1.216 27 N CA -0.220 52.772 53.050 -0.097 0.000 0.784 27 N CB 1.262 39.724 38.487 -0.040 0.000 1.327 27 N HN 0.751 nan 8.380 nan 0.000 0.539 28 E N 1.614 121.714 120.200 -0.167 0.000 2.383 28 E HA 0.482 4.832 4.350 -0.000 0.000 0.275 28 E C -2.761 173.810 176.600 -0.049 0.000 0.918 28 E CA -1.942 54.419 56.400 -0.066 0.000 0.764 28 E CB 2.521 32.252 29.700 0.051 0.000 1.252 28 E HN 0.253 nan 8.360 nan 0.000 0.449 29 P HA 0.052 nan 4.420 nan 0.000 0.269 29 P C -0.740 176.643 177.300 0.140 0.000 1.209 29 P CA 0.066 63.202 63.100 0.060 0.000 0.776 29 P CB 0.577 32.312 31.700 0.059 0.000 0.876 30 S N 1.239 117.010 115.700 0.118 0.000 4.069 30 S HA 0.227 4.697 4.470 -0.000 0.000 0.192 30 S C 0.025 174.704 174.600 0.130 0.000 1.441 30 S CA -0.229 58.086 58.200 0.191 0.000 0.994 30 S CB -0.802 62.476 63.200 0.130 0.000 1.456 30 S HN 0.142 nan 8.310 nan 0.000 0.458 31 V N 2.368 122.354 119.914 0.119 0.000 2.789 31 V HA 0.563 4.683 4.120 -0.000 0.000 0.311 31 V C -0.261 175.819 176.094 -0.025 0.000 1.073 31 V CA -0.748 61.575 62.300 0.038 0.000 0.921 31 V CB 2.056 33.896 31.823 0.029 0.000 1.009 31 V HN 0.449 nan 8.190 nan 0.000 0.426 32 I N 2.791 123.324 120.570 -0.061 0.000 2.533 32 I HA 0.735 4.905 4.170 -0.000 0.000 0.290 32 I C -0.061 176.003 176.117 -0.087 0.000 1.056 32 I CA -0.691 60.535 61.300 -0.122 0.000 1.057 32 I CB 2.163 40.073 38.000 -0.151 0.000 1.240 32 I HN 0.741 nan 8.210 nan 0.000 0.423 33 A N 7.833 130.596 122.820 -0.096 0.000 2.304 33 A HA 0.874 5.194 4.320 -0.000 0.000 0.323 33 A C -0.588 176.954 177.584 -0.070 0.000 1.195 33 A CA -0.480 51.517 52.037 -0.067 0.000 0.826 33 A CB 0.922 19.889 19.000 -0.055 0.000 1.184 33 A HN 0.731 nan 8.150 nan 0.000 0.496 34 I N -0.862 119.677 120.570 -0.051 0.000 3.042 34 I HA 0.555 4.725 4.170 -0.000 0.000 0.310 34 I C -0.857 175.241 176.117 -0.032 0.000 1.117 34 I CA -0.969 60.304 61.300 -0.046 0.000 1.003 34 I CB 2.106 40.080 38.000 -0.043 0.000 1.228 34 I HN 0.486 nan 8.210 nan 0.000 0.443 35 D N 2.644 123.028 120.400 -0.028 0.000 2.339 35 D HA 0.084 4.723 4.640 -0.000 0.000 0.256 35 D C 1.203 177.493 176.300 -0.017 0.000 1.214 35 D CA 0.158 54.146 54.000 -0.020 0.000 0.877 35 D CB 1.581 42.371 40.800 -0.018 0.000 1.111 35 D HN 0.718 nan 8.370 nan 0.000 0.478 36 S N 2.225 117.917 115.700 -0.013 0.000 2.465 36 S HA -0.157 4.313 4.470 -0.000 0.000 0.241 36 S C 1.498 176.093 174.600 -0.008 0.000 1.000 36 S CA 1.144 59.337 58.200 -0.010 0.000 0.964 36 S CB -0.041 63.154 63.200 -0.008 0.000 0.763 36 S HN 0.512 nan 8.310 nan 0.000 0.512 37 T N 1.756 116.306 114.554 -0.008 0.000 3.004 37 T HA 0.048 4.398 4.350 -0.000 0.000 0.243 37 T C 2.244 176.940 174.700 -0.006 0.000 1.020 37 T CA 1.366 63.463 62.100 -0.006 0.000 1.145 37 T CB -0.440 68.425 68.868 -0.005 0.000 0.876 37 T HN 0.784 nan 8.240 nan 0.000 0.449 38 T N -0.977 113.572 114.554 -0.008 0.000 3.035 38 T HA 0.356 4.705 4.350 -0.000 0.000 0.259 38 T C 1.894 176.588 174.700 -0.010 0.000 1.078 38 T CA 1.137 63.232 62.100 -0.008 0.000 1.132 38 T CB -0.160 68.703 68.868 -0.009 0.000 0.900 38 T HN 0.546 nan 8.240 nan 0.000 0.480 39 G N 1.187 109.979 108.800 -0.013 0.000 2.175 39 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.244 39 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.244 39 G C -0.167 174.719 174.900 -0.023 0.000 0.982 39 G CA 0.180 45.270 45.100 -0.017 0.000 0.641 39 G HN 0.850 nan 8.290 nan 0.000 0.527 40 E N 0.809 120.995 120.200 -0.022 0.000 2.414 40 E HA 0.244 4.594 4.350 -0.000 0.000 0.263 40 E C 0.573 177.151 176.600 -0.038 0.000 1.000 40 E CA -0.571 55.813 56.400 -0.026 0.000 0.914 40 E CB 0.159 29.847 29.700 -0.021 0.000 0.948 40 E HN 0.180 nan 8.360 nan 0.000 0.444 41 I N 6.983 127.525 120.570 -0.047 0.000 2.436 41 I HA -0.052 4.117 4.170 -0.000 0.000 0.289 41 I C 1.114 177.188 176.117 -0.071 0.000 1.083 41 I CA 0.463 61.719 61.300 -0.073 0.000 1.372 41 I CB 0.287 38.232 38.000 -0.092 0.000 1.408 41 I HN 0.731 nan 8.210 nan 0.000 0.516 42 L N 4.806 125.983 121.223 -0.076 0.000 2.200 42 L HA 0.095 4.435 4.340 -0.000 0.000 0.200 42 L C 0.636 177.455 176.870 -0.084 0.000 1.072 42 L CA 0.857 55.659 54.840 -0.063 0.000 0.787 42 L CB -0.118 41.912 42.059 -0.048 0.000 0.957 42 L HN 0.477 nan 8.230 nan 0.000 0.459 43 K N -1.152 119.175 120.400 -0.121 0.000 2.556 43 K HA 0.616 4.936 4.320 -0.000 0.000 0.274 43 K C -1.641 174.807 176.600 -0.254 0.000 0.966 43 K CA -0.358 55.837 56.287 -0.154 0.000 0.865 43 K CB 2.972 35.420 32.500 -0.086 0.000 1.444 43 K HN -0.333 nan 8.250 nan 0.000 0.433 44 V N 1.957 121.654 119.914 -0.362 0.000 2.686 44 V HA 0.858 4.978 4.120 -0.000 0.000 0.306 44 V C 0.326 176.308 176.094 -0.187 0.000 1.065 44 V CA 0.179 62.192 62.300 -0.477 0.000 0.894 44 V CB 1.083 32.175 31.823 -1.217 0.000 1.004 44 V HN 0.979 nan 8.190 nan 0.000 0.424 45 G N 2.965 111.778 108.800 0.022 0.000 2.464 45 G HA2 -0.089 3.870 3.960 -0.000 0.000 0.216 45 G HA3 -0.089 3.870 3.960 -0.000 0.000 0.216 45 G C 0.199 175.158 174.900 0.099 0.000 1.186 45 G CA 0.177 45.395 45.100 0.196 0.000 1.010 45 G HN 1.048 nan 8.290 nan 0.000 0.585 46 L N 1.255 122.534 121.223 0.093 0.000 2.042 46 L HA 0.118 4.458 4.340 -0.000 0.000 0.210 46 L C 2.650 179.540 176.870 0.034 0.000 1.076 46 L CA 3.221 58.095 54.840 0.056 0.000 0.749 46 L CB -0.843 41.247 42.059 0.052 0.000 0.893 46 L HN 0.719 nan 8.230 nan 0.000 0.432 47 E N -0.774 119.443 120.200 0.028 0.000 2.204 47 E HA -0.179 4.171 4.350 -0.000 0.000 0.195 47 E C 2.061 178.660 176.600 -0.003 0.000 0.990 47 E CA 0.910 57.316 56.400 0.010 0.000 0.821 47 E CB -0.180 29.524 29.700 0.006 0.000 0.750 47 E HN 0.669 nan 8.360 nan 0.000 0.477 48 A N 1.677 124.492 122.820 -0.010 0.000 1.898 48 A HA -0.137 4.183 4.320 -0.000 0.000 0.214 48 A C 2.061 179.643 177.584 -0.003 0.000 1.183 48 A CA 1.076 53.101 52.037 -0.021 0.000 0.622 48 A CB -0.213 18.761 19.000 -0.044 0.000 0.824 48 A HN 0.033 nan 8.150 nan 0.000 0.444 49 K N 0.299 120.706 120.400 0.012 0.000 2.097 49 K HA -0.150 4.170 4.320 -0.000 0.000 0.206 49 K C 1.428 178.034 176.600 0.011 0.000 1.049 49 K CA 1.676 57.972 56.287 0.016 0.000 0.933 49 K CB -0.350 32.165 32.500 0.026 0.000 0.717 49 K HN 0.617 nan 8.250 nan 0.000 0.442 50 N N -0.020 118.686 118.700 0.010 0.000 2.519 50 N HA -0.100 4.640 4.740 -0.000 0.000 0.186 50 N C 1.353 176.866 175.510 0.004 0.000 1.062 50 N CA 0.725 53.780 53.050 0.008 0.000 0.910 50 N CB 0.017 38.509 38.487 0.008 0.000 0.958 50 N HN 0.293 nan 8.380 nan 0.000 0.445 51 M N 0.227 119.828 119.600 0.001 0.000 2.510 51 M HA 0.139 4.619 4.480 -0.000 0.000 0.256 51 M C 0.175 176.475 176.300 -0.000 0.000 1.132 51 M CA 0.141 55.440 55.300 -0.002 0.000 1.105 51 M CB 0.389 32.984 32.600 -0.008 0.000 1.375 51 M HN 0.008 nan 8.290 nan 0.000 0.477 52 I N 1.768 122.340 120.570 0.003 0.000 2.742 52 I HA -0.074 4.096 4.170 -0.000 0.000 0.287 52 I C 1.312 177.432 176.117 0.005 0.000 1.186 52 I CA 0.772 62.075 61.300 0.005 0.000 1.417 52 I CB -0.135 37.870 38.000 0.008 0.000 1.377 52 I HN 0.629 nan 8.210 nan 0.000 0.556 53 G N 5.161 113.964 108.800 0.005 0.000 2.148 53 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.254 53 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.254 53 G C 0.605 175.508 174.900 0.004 0.000 0.981 53 G CA 0.196 45.300 45.100 0.006 0.000 0.670 53 G HN 0.721 nan 8.290 nan 0.000 0.528 54 K N 0.082 120.483 120.400 0.002 0.000 2.562 54 K HA 0.182 4.502 4.320 -0.000 0.000 0.201 54 K C 0.720 177.320 176.600 -0.001 0.000 1.131 54 K CA 0.470 56.758 56.287 0.001 0.000 1.059 54 K CB 0.987 33.488 32.500 0.001 0.000 0.913 54 K HN 0.487 nan 8.250 nan 0.000 0.563 55 T N -0.048 114.505 114.554 -0.001 0.000 2.909 55 T HA 0.466 4.816 4.350 -0.000 0.000 0.289 55 T C -2.203 172.495 174.700 -0.003 0.000 1.005 55 T CA -1.461 60.637 62.100 -0.003 0.000 1.084 55 T CB 1.286 70.151 68.868 -0.005 0.000 0.975 55 T HN -0.214 nan 8.240 nan 0.000 0.509 56 P HA 0.469 nan 4.420 nan 0.000 0.277 56 P C 0.730 178.028 177.300 -0.003 0.000 1.271 56 P CA -0.781 62.317 63.100 -0.003 0.000 0.795 56 P CB 0.207 31.905 31.700 -0.004 0.000 1.101 57 A N -0.090 122.729 122.820 -0.003 0.000 2.121 57 A HA -0.097 4.223 4.320 -0.000 0.000 0.218 57 A C 1.699 179.280 177.584 -0.004 0.000 1.154 57 A CA 1.864 53.899 52.037 -0.003 0.000 0.679 57 A CB -1.617 17.382 19.000 -0.002 0.000 0.795 57 A HN 0.676 nan 8.150 nan 0.000 0.458 58 T N -2.684 111.867 114.554 -0.005 0.000 3.113 58 T HA 0.411 4.761 4.350 -0.000 0.000 0.256 58 T C 0.436 175.131 174.700 -0.009 0.000 1.131 58 T CA 0.165 62.261 62.100 -0.007 0.000 1.074 58 T CB -0.381 68.484 68.868 -0.006 0.000 0.944 58 T HN 0.272 nan 8.240 nan 0.000 0.516 59 I N 0.493 121.057 120.570 -0.010 0.000 2.608 59 I HA 0.493 4.663 4.170 -0.000 0.000 0.295 59 I C -0.599 175.510 176.117 -0.012 0.000 1.049 59 I CA -1.186 60.107 61.300 -0.013 0.000 1.063 59 I CB 2.687 40.679 38.000 -0.014 0.000 1.248 59 I HN -0.079 nan 8.210 nan 0.000 0.424 60 K N 4.619 125.010 120.400 -0.016 0.000 2.502 60 K HA 0.704 5.024 4.320 -0.000 0.000 0.254 60 K C -1.064 175.524 176.600 -0.019 0.000 0.947 60 K CA -0.499 55.780 56.287 -0.014 0.000 0.834 60 K CB 1.783 34.276 32.500 -0.012 0.000 1.112 60 K HN 0.746 nan 8.250 nan 0.000 0.427 61 A N 6.208 129.019 122.820 -0.015 0.000 2.279 61 A HA 0.461 4.781 4.320 -0.000 0.000 0.306 61 A C -0.424 177.153 177.584 -0.012 0.000 1.300 61 A CA -0.548 51.479 52.037 -0.016 0.000 0.925 61 A CB -0.134 18.860 19.000 -0.010 0.000 1.152 61 A HN 0.738 nan 8.150 nan 0.000 0.544 62 I N 2.191 122.751 120.570 -0.018 0.000 2.441 62 I HA 0.408 4.578 4.170 -0.000 0.000 0.295 62 I C 0.236 176.351 176.117 -0.003 0.000 0.994 62 I CA -0.552 60.742 61.300 -0.011 0.000 1.144 62 I CB 2.065 40.055 38.000 -0.017 0.000 1.314 62 I HN 0.619 nan 8.210 nan 0.000 0.445 63 R N 6.298 126.803 120.500 0.008 0.000 2.423 63 R HA 0.254 4.594 4.340 -0.000 0.000 0.293 63 R C -1.761 174.552 176.300 0.021 0.000 1.196 63 R CA -1.369 54.744 56.100 0.021 0.000 1.262 63 R CB 0.787 31.101 30.300 0.025 0.000 1.116 63 R HN 0.435 nan 8.270 nan 0.000 0.566 64 P HA -0.152 nan 4.420 nan 0.000 0.221 64 P C -0.019 177.298 177.300 0.029 0.000 1.145 64 P CA 1.259 64.368 63.100 0.015 0.000 0.795 64 P CB 0.385 32.082 31.700 -0.004 0.000 0.775 65 M N 0.428 120.051 119.600 0.037 0.000 2.238 65 M HA 0.378 4.858 4.480 -0.000 0.000 0.350 65 M C 0.367 176.690 176.300 0.038 0.000 1.138 65 M CA -0.231 55.094 55.300 0.042 0.000 1.040 65 M CB 1.735 34.364 32.600 0.049 0.000 1.639 65 M HN -0.172 nan 8.290 nan 0.000 0.451 66 R N 1.520 122.042 120.500 0.037 0.000 2.626 66 R HA 0.269 4.609 4.340 -0.000 0.000 0.274 66 R C -0.924 175.397 176.300 0.034 0.000 1.031 66 R CA -0.548 55.573 56.100 0.034 0.000 0.898 66 R CB 1.363 31.683 30.300 0.032 0.000 1.222 66 R HN 0.708 nan 8.270 nan 0.000 0.455 67 D N 1.034 121.454 120.400 0.033 0.000 2.837 67 D HA -0.172 4.468 4.640 -0.000 0.000 0.230 67 D C 0.863 177.183 176.300 0.034 0.000 1.152 67 D CA 2.058 56.078 54.000 0.034 0.000 0.736 67 D CB -0.907 39.915 40.800 0.036 0.000 1.084 67 D HN 1.015 nan 8.370 nan 0.000 0.429 68 G N -2.261 106.558 108.800 0.031 0.000 2.189 68 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.267 68 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.267 68 G C 0.510 175.429 174.900 0.031 0.000 0.975 68 G CA 1.343 46.460 45.100 0.028 0.000 0.644 68 G HN 1.392 nan 8.290 nan 0.000 0.537 69 V N -2.881 117.055 119.914 0.036 0.000 3.156 69 V HA 0.810 4.930 4.120 -0.000 0.000 0.311 69 V C 0.750 176.874 176.094 0.050 0.000 1.208 69 V CA -1.865 60.460 62.300 0.042 0.000 1.063 69 V CB 1.649 33.497 31.823 0.041 0.000 1.098 69 V HN 0.286 nan 8.190 nan 0.000 0.452 70 I N 1.743 122.352 120.570 0.064 0.000 2.436 70 I HA 0.387 4.557 4.170 -0.000 0.000 0.289 70 I C 1.304 177.466 176.117 0.074 0.000 1.083 70 I CA 0.513 61.858 61.300 0.075 0.000 1.372 70 I CB 1.398 39.470 38.000 0.120 0.000 1.408 70 I HN 0.913 nan 8.210 nan 0.000 0.516 71 A N 4.788 127.644 122.820 0.060 0.000 1.956 71 A HA 0.022 4.342 4.320 -0.000 0.000 0.212 71 A C 0.729 178.350 177.584 0.061 0.000 1.188 71 A CA 0.638 52.707 52.037 0.053 0.000 0.675 71 A CB 0.136 19.160 19.000 0.040 0.000 0.845 71 A HN 0.665 nan 8.150 nan 0.000 0.455 72 D N -1.651 118.785 120.400 0.060 0.000 2.389 72 D HA 0.287 4.926 4.640 -0.000 0.000 0.256 72 D C 0.185 176.530 176.300 0.074 0.000 1.239 72 D CA -0.736 53.303 54.000 0.065 0.000 0.925 72 D CB 0.355 41.174 40.800 0.032 0.000 1.145 72 D HN 0.194 nan 8.370 nan 0.000 0.542 73 Y N 2.845 123.150 120.300 0.008 0.000 2.053 73 Y HA -0.327 4.223 4.550 -0.000 0.000 0.277 73 Y C 2.387 178.290 175.900 0.004 0.000 1.159 73 Y CA 3.079 61.183 58.100 0.007 0.000 1.125 73 Y CB -0.409 38.055 38.460 0.006 0.000 0.969 73 Y HN 0.463 nan 8.280 nan 0.000 0.492 74 T N -2.644 111.956 114.554 0.077 0.000 2.759 74 T HA -0.201 4.149 4.350 -0.000 0.000 0.269 74 T C 1.868 176.504 174.700 -0.107 0.000 1.042 74 T CA 1.828 63.917 62.100 -0.018 0.000 1.140 74 T CB -1.280 67.624 68.868 0.059 0.000 0.864 74 T HN 0.189 nan 8.240 nan 0.000 0.455 75 V N 1.883 121.752 119.914 -0.075 0.000 2.488 75 V HA 0.105 4.225 4.120 -0.000 0.000 0.246 75 V C 3.238 179.262 176.094 -0.117 0.000 1.046 75 V CA 1.156 63.406 62.300 -0.083 0.000 1.053 75 V CB -1.335 30.459 31.823 -0.048 0.000 0.679 75 V HN 0.676 nan 8.190 nan 0.000 0.458 76 A N 0.226 122.965 122.820 -0.134 0.000 1.902 76 A HA -0.187 4.133 4.320 -0.000 0.000 0.217 76 A C 2.157 179.629 177.584 -0.188 0.000 1.181 76 A CA 2.017 53.976 52.037 -0.131 0.000 0.623 76 A CB -0.547 18.383 19.000 -0.117 0.000 0.818 76 A HN 0.441 nan 8.150 nan 0.000 0.443 77 L N 0.076 121.103 121.223 -0.328 0.000 1.989 77 L HA -0.125 4.215 4.340 -0.000 0.000 0.211 77 L C 2.384 179.157 176.870 -0.162 0.000 1.071 77 L CA 2.120 56.778 54.840 -0.303 0.000 0.749 77 L CB -0.697 41.106 42.059 -0.425 0.000 0.890 77 L HN 0.151 nan 8.230 nan 0.000 0.431 78 V N -0.328 119.498 119.914 -0.147 0.000 2.343 78 V HA -0.356 3.764 4.120 -0.000 0.000 0.247 78 V C 2.618 178.631 176.094 -0.135 0.000 1.051 78 V CA 2.287 64.520 62.300 -0.111 0.000 1.036 78 V CB -0.605 31.153 31.823 -0.108 0.000 0.654 78 V HN 0.618 nan 8.190 nan 0.000 0.451 79 M N -0.637 118.855 119.600 -0.179 0.000 2.086 79 M HA -0.174 4.306 4.480 -0.000 0.000 0.261 79 M C 2.155 178.315 176.300 -0.233 0.000 1.067 79 M CA 1.991 57.113 55.300 -0.297 0.000 1.116 79 M CB -0.194 32.286 32.600 -0.200 0.000 1.348 79 M HN 0.370 nan 8.290 nan 0.000 0.407 80 L N 0.692 121.886 121.223 -0.048 0.000 2.012 80 L HA -0.221 4.119 4.340 -0.000 0.000 0.210 80 L C 2.529 179.434 176.870 0.058 0.000 1.073 80 L CA 2.036 56.919 54.840 0.071 0.000 0.748 80 L CB -0.884 41.194 42.059 0.032 0.000 0.891 80 L HN 0.350 nan 8.230 nan 0.000 0.431 81 R N -1.942 118.558 120.500 -0.000 0.000 2.081 81 R HA -0.266 4.074 4.340 -0.000 0.000 0.235 81 R C 2.427 178.738 176.300 0.019 0.000 1.131 81 R CA 1.981 58.087 56.100 0.009 0.000 0.960 81 R CB -0.699 29.595 30.300 -0.009 0.000 0.856 81 R HN 0.536 nan 8.270 nan 0.000 0.436 82 Y N 0.333 120.538 120.300 -0.159 0.000 2.114 82 Y HA -0.226 4.324 4.550 -0.000 0.000 0.284 82 Y C 1.725 177.578 175.900 -0.079 0.000 1.143 82 Y CA 2.094 60.080 58.100 -0.190 0.000 1.135 82 Y CB -0.511 37.724 38.460 -0.375 0.000 0.980 82 Y HN 0.038 nan 8.280 nan 0.000 0.499 83 F N -0.396 119.639 119.950 0.142 0.000 2.134 83 F HA -0.239 4.288 4.527 -0.000 0.000 0.299 83 F C 2.299 178.079 175.800 -0.033 0.000 1.097 83 F CA 1.021 59.050 58.000 0.048 0.000 1.264 83 F CB -0.299 38.765 39.000 0.106 0.000 1.001 83 F HN 0.055 nan 8.300 nan 0.000 0.479 84 I N 0.253 120.922 120.570 0.165 0.000 2.202 84 I HA -0.318 3.852 4.170 -0.000 0.000 0.242 84 I C 1.901 178.026 176.117 0.014 0.000 1.091 84 I CA 1.596 62.944 61.300 0.081 0.000 1.368 84 I CB -0.617 37.422 38.000 0.066 0.000 1.058 84 I HN 0.181 nan 8.210 nan 0.000 0.410 85 N N 0.616 119.296 118.700 -0.033 0.000 2.104 85 N HA -0.262 4.478 4.740 -0.000 0.000 0.190 85 N C 1.897 177.341 175.510 -0.110 0.000 1.024 85 N CA 1.174 54.178 53.050 -0.077 0.000 0.853 85 N CB -0.073 38.347 38.487 -0.112 0.000 1.008 85 N HN 0.265 nan 8.380 nan 0.000 0.424 86 K N 0.962 121.259 120.400 -0.171 0.000 2.097 86 K HA -0.058 4.262 4.320 -0.000 0.000 0.206 86 K C 1.950 178.512 176.600 -0.062 0.000 1.049 86 K CA 1.080 57.270 56.287 -0.161 0.000 0.933 86 K CB -0.017 32.359 32.500 -0.207 0.000 0.717 86 K HN 0.117 nan 8.250 nan 0.000 0.442 87 A N 1.194 124.000 122.820 -0.022 0.000 1.969 87 A HA -0.123 4.197 4.320 -0.000 0.000 0.218 87 A C 1.710 179.277 177.584 -0.027 0.000 1.169 87 A CA 1.405 53.433 52.037 -0.016 0.000 0.635 87 A CB -0.203 18.803 19.000 0.009 0.000 0.810 87 A HN 0.290 nan 8.150 nan 0.000 0.445 88 K N -1.252 119.134 120.400 -0.023 0.000 2.432 88 K HA 0.195 4.515 4.320 -0.000 0.000 0.196 88 K C 0.940 177.524 176.600 -0.028 0.000 1.038 88 K CA 0.461 56.736 56.287 -0.019 0.000 0.986 88 K CB -0.108 32.386 32.500 -0.009 0.000 0.782 88 K HN 0.638 nan 8.250 nan 0.000 0.485 89 G N 1.183 109.958 108.800 -0.040 0.000 2.272 89 G HA2 -0.118 3.842 3.960 -0.000 0.000 0.280 89 G HA3 -0.118 3.842 3.960 -0.000 0.000 0.280 89 G C 0.292 175.169 174.900 -0.038 0.000 1.067 89 G CA 0.069 45.144 45.100 -0.041 0.000 0.902 89 G HN 0.649 nan 8.290 nan 0.000 0.500 90 G N -1.325 107.447 108.800 -0.047 0.000 2.697 90 G HA2 0.255 4.215 3.960 -0.000 0.000 0.686 90 G HA3 0.255 4.215 3.960 -0.000 0.000 0.686 90 G C 0.015 174.895 174.900 -0.033 0.000 1.179 90 G CA 0.128 45.203 45.100 -0.042 0.000 0.765 90 G HN 1.738 nan 8.290 nan 0.000 0.649 91 M N 1.581 121.161 119.600 -0.033 0.000 2.250 91 M HA 0.227 4.707 4.480 -0.000 0.000 0.337 91 M C 0.339 176.621 176.300 -0.030 0.000 1.161 91 M CA 0.100 55.383 55.300 -0.029 0.000 1.088 91 M CB 0.088 32.669 32.600 -0.032 0.000 1.639 91 M HN 0.689 nan 8.290 nan 0.000 0.447 92 N N 4.430 123.116 118.700 -0.023 0.000 2.483 92 N HA 0.312 5.052 4.740 -0.000 0.000 0.285 92 N C 0.360 175.814 175.510 -0.093 0.000 1.210 92 N CA -0.595 52.437 53.050 -0.029 0.000 0.931 92 N CB 1.036 39.541 38.487 0.030 0.000 1.220 92 N HN 0.757 nan 8.380 nan 0.000 0.542 93 L N -0.365 120.737 121.223 -0.201 0.000 2.291 93 L HA 0.112 4.452 4.340 -0.000 0.000 0.214 93 L C -0.148 176.377 176.870 -0.575 0.000 1.120 93 L CA 1.112 55.688 54.840 -0.441 0.000 0.799 93 L CB -0.154 41.501 42.059 -0.674 0.000 0.925 93 L HN 0.305 nan 8.230 nan 0.000 0.446 94 F N 0.088 120.038 119.950 0.000 0.000 2.449 94 F HA 0.342 4.869 4.527 -0.000 0.000 0.342 94 F C 0.426 176.229 175.800 0.005 0.000 1.127 94 F CA -1.237 56.765 58.000 0.004 0.000 0.975 94 F CB 0.874 39.877 39.000 0.006 0.000 1.146 94 F HN -0.270 nan 8.300 nan 0.000 0.444 95 K N 5.155 125.659 120.400 0.173 0.000 2.448 95 K HA 0.155 4.475 4.320 -0.000 0.000 0.278 95 K C -2.319 174.347 176.600 0.111 0.000 1.009 95 K CA -1.307 55.042 56.287 0.104 0.000 0.995 95 K CB 0.265 32.809 32.500 0.073 0.000 0.917 95 K HN 0.286 nan 8.250 nan 0.000 0.481 96 P HA 0.118 nan 4.420 nan 0.000 0.276 96 P C -0.888 176.463 177.300 0.086 0.000 1.252 96 P CA -0.324 62.825 63.100 0.081 0.000 0.802 96 P CB 0.820 32.560 31.700 0.067 0.000 1.035 97 R N 0.458 121.021 120.500 0.104 0.000 2.349 97 R HA 0.544 4.884 4.340 -0.000 0.000 0.299 97 R C -0.634 175.764 176.300 0.163 0.000 1.027 97 R CA -0.797 55.396 56.100 0.155 0.000 0.958 97 R CB 1.061 31.485 30.300 0.207 0.000 1.047 97 R HN 0.311 nan 8.270 nan 0.000 0.468 98 V N 3.458 123.483 119.914 0.185 0.000 2.709 98 V HA 0.351 4.471 4.120 -0.000 0.000 0.308 98 V C -0.460 175.774 176.094 0.234 0.000 1.062 98 V CA -0.858 61.543 62.300 0.169 0.000 0.901 98 V CB 2.310 34.198 31.823 0.107 0.000 1.003 98 V HN 0.432 nan 8.190 nan 0.000 0.425 99 V N 5.838 125.869 119.914 0.195 0.000 2.448 99 V HA 0.561 4.681 4.120 -0.000 0.000 0.295 99 V C -0.335 175.829 176.094 0.117 0.000 1.025 99 V CA -0.372 62.039 62.300 0.185 0.000 0.859 99 V CB 1.725 33.619 31.823 0.119 0.000 0.988 99 V HN 0.680 nan 8.190 nan 0.000 0.431 100 I N 3.385 124.017 120.570 0.103 0.000 2.474 100 I HA 0.590 4.760 4.170 -0.000 0.000 0.294 100 I C 0.894 177.040 176.117 0.049 0.000 1.005 100 I CA -0.525 60.818 61.300 0.071 0.000 1.113 100 I CB 1.971 40.012 38.000 0.068 0.000 1.289 100 I HN 0.703 nan 8.210 nan 0.000 0.436 101 G N 4.618 113.438 108.800 0.032 0.000 2.467 101 G HA2 0.545 4.505 3.960 -0.000 0.000 0.257 101 G HA3 0.545 4.505 3.960 -0.000 0.000 0.257 101 G C -0.445 174.461 174.900 0.010 0.000 1.227 101 G CA -0.249 44.858 45.100 0.013 0.000 0.835 101 G HN 0.584 nan 8.290 nan 0.000 0.556 102 V N -0.796 119.114 119.914 -0.008 0.000 3.114 102 V HA 0.819 4.939 4.120 -0.000 0.000 0.308 102 V C -2.690 173.381 176.094 -0.039 0.000 1.168 102 V CA -2.611 59.681 62.300 -0.014 0.000 1.015 102 V CB 2.402 34.216 31.823 -0.014 0.000 1.050 102 V HN 0.654 nan 8.190 nan 0.000 0.433 103 P HA 0.439 nan 4.420 nan 0.000 0.278 103 P C 0.939 178.162 177.300 -0.129 0.000 1.238 103 P CA -0.225 62.844 63.100 -0.053 0.000 0.794 103 P CB 1.530 33.223 31.700 -0.012 0.000 0.955 104 I N 1.370 121.804 120.570 -0.226 0.000 2.286 104 I HA -0.140 4.030 4.170 -0.000 0.000 0.248 104 I C 2.248 178.065 176.117 -0.500 0.000 1.115 104 I CA 1.813 62.806 61.300 -0.512 0.000 1.392 104 I CB -0.914 36.532 38.000 -0.924 0.000 1.065 104 I HN 0.481 nan 8.210 nan 0.000 0.418 105 G N 1.114 109.792 108.800 -0.203 0.000 3.155 105 G HA2 0.084 4.044 3.960 -0.000 0.000 0.213 105 G HA3 0.084 4.044 3.960 -0.000 0.000 0.213 105 G C 0.628 175.544 174.900 0.026 0.000 1.196 105 G CA -0.306 44.816 45.100 0.036 0.000 0.846 105 G HN 0.291 nan 8.290 nan 0.000 0.516 106 I N 2.085 122.634 120.570 -0.036 0.000 2.634 106 I HA 0.233 4.403 4.170 -0.000 0.000 0.284 106 I C 1.091 177.211 176.117 0.005 0.000 1.124 106 I CA -0.509 60.786 61.300 -0.008 0.000 1.417 106 I CB 1.075 39.062 38.000 -0.022 0.000 1.396 106 I HN 0.153 nan 8.210 nan 0.000 0.571 107 T N 2.223 116.790 114.554 0.022 0.000 2.874 107 T HA 0.158 4.508 4.350 -0.000 0.000 0.281 107 T C 0.868 175.578 174.700 0.016 0.000 0.994 107 T CA -0.625 61.491 62.100 0.026 0.000 1.015 107 T CB 1.180 70.066 68.868 0.030 0.000 1.028 107 T HN 0.606 nan 8.240 nan 0.000 0.523 108 D N 0.391 120.801 120.400 0.016 0.000 2.144 108 D HA -0.095 4.545 4.640 -0.000 0.000 0.199 108 D C 2.192 178.497 176.300 0.008 0.000 0.984 108 D CA 0.838 54.844 54.000 0.011 0.000 0.834 108 D CB -0.061 40.745 40.800 0.011 0.000 0.955 108 D HN 0.371 nan 8.370 nan 0.000 0.465 109 V N 1.238 121.157 119.914 0.009 0.000 2.358 109 V HA -0.204 3.916 4.120 -0.000 0.000 0.246 109 V C 2.239 178.339 176.094 0.010 0.000 1.047 109 V CA 1.552 63.854 62.300 0.003 0.000 1.035 109 V CB -0.385 31.439 31.823 0.002 0.000 0.658 109 V HN 0.148 nan 8.190 nan 0.000 0.452 110 E N -0.333 119.878 120.200 0.019 0.000 2.150 110 E HA -0.183 4.167 4.350 -0.000 0.000 0.193 110 E C 2.466 179.086 176.600 0.033 0.000 0.985 110 E CA 0.865 57.283 56.400 0.031 0.000 0.814 110 E CB -0.121 29.598 29.700 0.031 0.000 0.752 110 E HN 0.502 nan 8.360 nan 0.000 0.466 111 R N 0.383 120.896 120.500 0.021 0.000 2.066 111 R HA -0.095 4.245 4.340 -0.000 0.000 0.232 111 R C 2.401 178.716 176.300 0.024 0.000 1.131 111 R CA 1.219 57.331 56.100 0.019 0.000 0.955 111 R CB -0.121 30.184 30.300 0.009 0.000 0.851 111 R HN -0.076 nan 8.270 nan 0.000 0.432 112 R N 1.210 121.720 120.500 0.016 0.000 2.096 112 R HA -0.027 4.313 4.340 -0.000 0.000 0.235 112 R C 1.871 178.188 176.300 0.028 0.000 1.127 112 R CA 1.841 57.947 56.100 0.010 0.000 0.968 112 R CB -0.750 29.546 30.300 -0.007 0.000 0.861 112 R HN 0.225 nan 8.270 nan 0.000 0.440 113 A N 0.488 123.331 122.820 0.038 0.000 1.940 113 A HA -0.093 4.227 4.320 -0.000 0.000 0.219 113 A C 2.325 180.030 177.584 0.203 0.000 1.176 113 A CA 1.694 53.788 52.037 0.094 0.000 0.631 113 A CB -0.548 18.512 19.000 0.100 0.000 0.814 113 A HN 0.386 nan 8.150 nan 0.000 0.446 114 I N -0.700 119.945 120.570 0.125 0.000 2.353 114 I HA -0.185 3.985 4.170 -0.000 0.000 0.248 114 I C 2.305 178.473 176.117 0.085 0.000 1.119 114 I CA 0.751 62.115 61.300 0.106 0.000 1.417 114 I CB -0.280 37.762 38.000 0.070 0.000 1.078 114 I HN 0.279 nan 8.210 nan 0.000 0.421 115 L N 0.357 121.616 121.223 0.060 0.000 2.046 115 L HA -0.234 4.106 4.340 -0.000 0.000 0.208 115 L C 2.177 179.075 176.870 0.046 0.000 1.077 115 L CA 1.316 56.173 54.840 0.029 0.000 0.747 115 L CB -0.638 41.422 42.059 0.001 0.000 0.896 115 L HN 0.251 nan 8.230 nan 0.000 0.432 116 D N 0.138 120.586 120.400 0.081 0.000 2.117 116 D HA -0.152 4.488 4.640 -0.000 0.000 0.197 116 D C 2.236 178.639 176.300 0.172 0.000 0.987 116 D CA 1.499 55.565 54.000 0.111 0.000 0.829 116 D CB -0.059 40.804 40.800 0.104 0.000 0.961 116 D HN 0.312 nan 8.370 nan 0.000 0.460 117 A N 0.928 123.883 122.820 0.224 0.000 1.902 117 A HA -0.061 4.259 4.320 -0.000 0.000 0.217 117 A C 2.384 179.990 177.584 0.037 0.000 1.181 117 A CA 2.164 54.255 52.037 0.090 0.000 0.623 117 A CB -1.096 17.896 19.000 -0.014 0.000 0.818 117 A HN 0.308 nan 8.150 nan 0.000 0.443 118 G N -0.153 108.675 108.800 0.047 0.000 2.421 118 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.216 118 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.216 118 G C 1.564 176.478 174.900 0.024 0.000 1.171 118 G CA 1.069 46.189 45.100 0.032 0.000 0.775 118 G HN 0.438 nan 8.290 nan 0.000 0.543 119 L N 0.023 121.260 121.223 0.023 0.000 2.027 119 L HA -0.035 4.305 4.340 -0.000 0.000 0.206 119 L C 2.872 179.757 176.870 0.026 0.000 1.074 119 L CA 1.230 56.079 54.840 0.016 0.000 0.745 119 L CB -0.459 41.606 42.059 0.010 0.000 0.898 119 L HN 0.266 nan 8.230 nan 0.000 0.433 120 E N 0.214 120.440 120.200 0.043 0.000 2.204 120 E HA -0.169 4.181 4.350 -0.000 0.000 0.194 120 E C 2.068 178.678 176.600 0.017 0.000 0.989 120 E CA 0.972 57.396 56.400 0.040 0.000 0.824 120 E CB -0.083 29.660 29.700 0.072 0.000 0.756 120 E HN 0.478 nan 8.360 nan 0.000 0.477 121 A N 0.142 122.968 122.820 0.010 0.000 2.235 121 A HA 0.174 4.494 4.320 -0.000 0.000 0.208 121 A C 1.672 179.263 177.584 0.012 0.000 1.172 121 A CA 1.008 53.046 52.037 0.003 0.000 0.786 121 A CB -0.111 18.892 19.000 0.005 0.000 0.804 121 A HN 0.353 nan 8.150 nan 0.000 0.479 122 G N -2.652 106.157 108.800 0.016 0.000 2.192 122 G HA2 0.188 4.148 3.960 -0.000 0.000 0.193 122 G HA3 0.188 4.148 3.960 -0.000 0.000 0.193 122 G C 0.335 175.250 174.900 0.025 0.000 0.999 122 G CA 0.025 45.136 45.100 0.017 0.000 0.659 122 G HN 1.441 nan 8.290 nan 0.000 0.503 123 A N 0.703 123.539 122.820 0.026 0.000 2.388 123 A HA 0.738 5.057 4.320 -0.000 0.000 0.257 123 A C 1.650 179.246 177.584 0.020 0.000 1.095 123 A CA 1.106 53.161 52.037 0.030 0.000 0.791 123 A CB 0.632 19.648 19.000 0.027 0.000 1.029 123 A HN 1.495 nan 8.150 nan 0.000 0.489 124 S N 1.109 116.828 115.700 0.031 0.000 2.425 124 S HA 0.097 4.567 4.470 -0.000 0.000 0.225 124 S C 0.638 175.229 174.600 -0.014 0.000 1.024 124 S CA 1.042 59.257 58.200 0.025 0.000 0.951 124 S CB -0.092 63.141 63.200 0.055 0.000 0.796 124 S HN 0.723 nan 8.310 nan 0.000 0.498 125 K N 0.439 120.820 120.400 -0.032 0.000 2.525 125 K HA 0.594 4.914 4.320 -0.000 0.000 0.254 125 K C -2.078 174.399 176.600 -0.206 0.000 0.934 125 K CA -0.627 55.566 56.287 -0.156 0.000 0.802 125 K CB 2.378 34.788 32.500 -0.150 0.000 1.295 125 K HN 0.067 nan 8.250 nan 0.000 0.433 126 V N 3.951 123.649 119.914 -0.359 0.000 2.680 126 V HA 0.635 4.755 4.120 -0.000 0.000 0.309 126 V C -1.016 174.796 176.094 -0.470 0.000 1.052 126 V CA -0.770 61.383 62.300 -0.245 0.000 0.908 126 V CB 1.307 33.073 31.823 -0.096 0.000 1.001 126 V HN 0.601 nan 8.190 nan 0.000 0.431 127 F N 2.912 122.874 119.950 0.019 0.000 2.588 127 F HA 0.711 5.238 4.527 -0.000 0.000 0.314 127 F C -0.289 175.516 175.800 0.008 0.000 1.069 127 F CA -0.800 57.207 58.000 0.011 0.000 0.931 127 F CB 1.838 40.842 39.000 0.007 0.000 1.260 127 F HN 0.157 nan 8.300 nan 0.000 0.465 128 L N 3.692 125.028 121.223 0.187 0.000 2.329 128 L HA 0.654 4.994 4.340 -0.000 0.000 0.279 128 L C -0.895 176.017 176.870 0.070 0.000 1.014 128 L CA -0.750 54.148 54.840 0.096 0.000 0.814 128 L CB 2.268 44.357 42.059 0.051 0.000 1.257 128 L HN 0.603 nan 8.230 nan 0.000 0.424 129 I N 1.454 122.044 120.570 0.033 0.000 2.582 129 I HA 0.311 4.481 4.170 -0.000 0.000 0.292 129 I C -0.563 175.536 176.117 -0.030 0.000 1.066 129 I CA -0.570 60.728 61.300 -0.004 0.000 1.053 129 I CB 2.401 40.394 38.000 -0.012 0.000 1.241 129 I HN 0.565 nan 8.210 nan 0.000 0.421 130 E N 5.103 125.267 120.200 -0.060 0.000 2.415 130 E HA 0.014 4.364 4.350 -0.000 0.000 0.263 130 E C 0.636 177.200 176.600 -0.060 0.000 0.995 130 E CA 0.246 56.594 56.400 -0.087 0.000 0.915 130 E CB 0.657 30.274 29.700 -0.139 0.000 0.951 130 E HN 0.521 nan 8.360 nan 0.000 0.449 131 E N 4.503 124.674 120.200 -0.049 0.000 2.070 131 E HA -0.204 4.146 4.350 -0.000 0.000 0.197 131 E C -0.769 175.821 176.600 -0.016 0.000 1.004 131 E CA 1.419 57.804 56.400 -0.026 0.000 0.805 131 E CB -0.712 28.980 29.700 -0.014 0.000 0.744 131 E HN 0.530 nan 8.360 nan 0.000 0.451 132 P HA -0.189 nan 4.420 nan 0.000 0.216 132 P C 1.525 178.821 177.300 -0.007 0.000 1.150 132 P CA 1.230 64.337 63.100 0.011 0.000 0.837 132 P CB 0.004 31.717 31.700 0.021 0.000 0.786 133 M N 0.870 120.450 119.600 -0.034 0.000 2.099 133 M HA -0.016 4.464 4.480 -0.000 0.000 0.262 133 M C 2.207 178.474 176.300 -0.054 0.000 1.067 133 M CA 1.955 57.227 55.300 -0.047 0.000 1.124 133 M CB -1.514 31.052 32.600 -0.057 0.000 1.353 133 M HN -0.096 nan 8.290 nan 0.000 0.410 134 A N -0.090 122.700 122.820 -0.050 0.000 1.902 134 A HA 0.029 4.349 4.320 -0.000 0.000 0.217 134 A C 2.406 179.957 177.584 -0.056 0.000 1.181 134 A CA 2.219 54.220 52.037 -0.060 0.000 0.623 134 A CB -1.536 17.435 19.000 -0.048 0.000 0.818 134 A HN 0.675 nan 8.150 nan 0.000 0.443 135 A N -0.126 122.681 122.820 -0.021 0.000 1.908 135 A HA 0.100 4.420 4.320 -0.000 0.000 0.218 135 A C 2.518 180.103 177.584 0.003 0.000 1.181 135 A CA 2.323 54.372 52.037 0.020 0.000 0.627 135 A CB -1.048 17.996 19.000 0.074 0.000 0.818 135 A HN 1.095 nan 8.150 nan 0.000 0.445 136 A N -0.253 122.540 122.820 -0.045 0.000 1.898 136 A HA -0.049 4.271 4.320 -0.000 0.000 0.216 136 A C 2.139 179.630 177.584 -0.155 0.000 1.181 136 A CA 1.492 53.442 52.037 -0.145 0.000 0.620 136 A CB -0.574 18.348 19.000 -0.130 0.000 0.819 136 A HN 0.497 nan 8.150 nan 0.000 0.442 137 I N -0.304 120.195 120.570 -0.118 0.000 2.179 137 I HA -0.184 3.986 4.170 -0.000 0.000 0.242 137 I C 2.631 178.667 176.117 -0.136 0.000 1.088 137 I CA 1.165 62.391 61.300 -0.124 0.000 1.357 137 I CB -0.574 37.356 38.000 -0.116 0.000 1.051 137 I HN 0.395 nan 8.210 nan 0.000 0.409 138 G N -0.510 108.210 108.800 -0.134 0.000 2.498 138 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.219 138 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.219 138 G C 1.461 176.305 174.900 -0.093 0.000 1.119 138 G CA 0.687 45.697 45.100 -0.150 0.000 0.766 138 G HN 0.370 nan 8.290 nan 0.000 0.552 139 S N 0.299 115.949 115.700 -0.084 0.000 2.572 139 S HA 0.135 4.605 4.470 -0.000 0.000 0.228 139 S C 0.737 175.259 174.600 -0.131 0.000 0.963 139 S CA -0.228 57.932 58.200 -0.066 0.000 0.939 139 S CB -0.005 63.148 63.200 -0.079 0.000 0.804 139 S HN 0.544 nan 8.310 nan 0.000 0.480 140 N N 1.083 119.708 118.700 -0.126 0.000 2.714 140 N HA -0.147 4.593 4.740 -0.000 0.000 0.250 140 N C -0.795 174.628 175.510 -0.146 0.000 1.117 140 N CA 0.416 53.397 53.050 -0.115 0.000 0.719 140 N CB -1.561 36.880 38.487 -0.077 0.000 1.081 140 N HN 0.436 nan 8.380 nan 0.000 0.557 141 L N 0.322 121.420 121.223 -0.208 0.000 2.367 141 L HA 0.181 4.521 4.340 -0.000 0.000 0.275 141 L C 0.631 177.411 176.870 -0.149 0.000 1.129 141 L CA -0.332 54.373 54.840 -0.226 0.000 0.839 141 L CB 0.460 42.318 42.059 -0.335 0.000 1.133 141 L HN 0.173 nan 8.230 nan 0.000 0.453 142 N N 3.241 121.873 118.700 -0.114 0.000 2.892 142 N HA -0.014 4.726 4.740 -0.000 0.000 0.300 142 N C 1.327 176.790 175.510 -0.078 0.000 1.211 142 N CA -0.026 52.973 53.050 -0.084 0.000 1.158 142 N CB 0.810 39.258 38.487 -0.065 0.000 1.455 142 N HN 0.594 nan 8.380 nan 0.000 0.524 143 V N -1.009 118.854 119.914 -0.084 0.000 2.688 143 V HA -0.200 3.920 4.120 -0.000 0.000 0.256 143 V C 1.512 177.574 176.094 -0.053 0.000 1.084 143 V CA 1.431 63.688 62.300 -0.071 0.000 1.103 143 V CB -0.394 31.384 31.823 -0.075 0.000 0.688 143 V HN 0.358 nan 8.190 nan 0.000 0.480 144 E N 0.332 120.501 120.200 -0.051 0.000 2.427 144 E HA 0.034 4.384 4.350 -0.000 0.000 0.196 144 E C 0.648 177.229 176.600 -0.033 0.000 1.028 144 E CA 0.142 56.518 56.400 -0.040 0.000 0.864 144 E CB 0.077 29.752 29.700 -0.041 0.000 0.813 144 E HN 0.776 nan 8.360 nan 0.000 0.514 145 E N 1.981 122.160 120.200 -0.036 0.000 2.349 145 E HA 0.061 4.411 4.350 -0.000 0.000 0.265 145 E C -2.151 174.434 176.600 -0.024 0.000 1.064 145 E CA -1.854 54.528 56.400 -0.029 0.000 0.886 145 E CB 0.613 30.294 29.700 -0.032 0.000 1.036 145 E HN -0.036 nan 8.360 nan 0.000 0.413 146 P HA 0.031 nan 4.420 nan 0.000 0.218 146 P C -0.872 176.420 177.300 -0.013 0.000 1.793 146 P CA 0.159 63.252 63.100 -0.013 0.000 0.941 146 P CB 0.094 31.789 31.700 -0.010 0.000 1.919 147 S N 0.465 116.155 115.700 -0.017 0.000 2.594 147 S HA 0.590 5.060 4.470 -0.000 0.000 0.296 147 S C 0.398 174.989 174.600 -0.016 0.000 1.124 147 S CA -0.589 57.602 58.200 -0.016 0.000 1.011 147 S CB 0.773 63.959 63.200 -0.023 0.000 1.016 147 S HN 0.266 nan 8.310 nan 0.000 0.485 148 G N 3.758 112.553 108.800 -0.008 0.000 2.202 148 G HA2 0.144 4.104 3.960 -0.000 0.000 0.251 148 G HA3 0.144 4.104 3.960 -0.000 0.000 0.251 148 G C -0.311 174.584 174.900 -0.008 0.000 1.219 148 G CA -0.115 44.984 45.100 -0.002 0.000 0.943 148 G HN 0.713 nan 8.290 nan 0.000 0.465 149 N N 2.377 121.072 118.700 -0.009 0.000 2.623 149 N HA 0.171 4.911 4.740 -0.000 0.000 0.256 149 N C -0.594 174.923 175.510 0.011 0.000 1.045 149 N CA -0.346 52.692 53.050 -0.020 0.000 0.863 149 N CB 1.602 40.054 38.487 -0.059 0.000 1.182 149 N HN 0.542 nan 8.380 nan 0.000 0.523 150 M N 2.623 122.246 119.600 0.038 0.000 2.146 150 M HA 0.336 4.816 4.480 -0.000 0.000 0.357 150 M C -1.111 175.255 176.300 0.110 0.000 1.261 150 M CA -0.334 55.005 55.300 0.065 0.000 1.106 150 M CB 0.717 33.353 32.600 0.060 0.000 1.612 150 M HN -0.027 nan 8.290 nan 0.000 0.470 151 V N 5.843 125.826 119.914 0.115 0.000 2.487 151 V HA 0.455 4.575 4.120 -0.000 0.000 0.298 151 V C -0.750 175.417 176.094 0.120 0.000 1.028 151 V CA -0.790 61.612 62.300 0.170 0.000 0.860 151 V CB 1.943 33.860 31.823 0.157 0.000 0.991 151 V HN 0.636 nan 8.190 nan 0.000 0.427 152 V N 3.666 123.640 119.914 0.100 0.000 2.313 152 V HA 0.388 4.508 4.120 -0.000 0.000 0.278 152 V C -0.601 175.517 176.094 0.039 0.000 1.017 152 V CA -0.392 61.942 62.300 0.057 0.000 0.823 152 V CB 1.533 33.373 31.823 0.028 0.000 1.010 152 V HN 0.958 nan 8.190 nan 0.000 0.443 153 D N 5.021 125.449 120.400 0.047 0.000 2.381 153 D HA 0.520 5.160 4.640 -0.000 0.000 0.235 153 D C -0.581 175.733 176.300 0.023 0.000 1.068 153 D CA -0.199 53.821 54.000 0.033 0.000 0.832 153 D CB 1.045 41.871 40.800 0.043 0.000 1.101 153 D HN 0.451 nan 8.370 nan 0.000 0.515 154 I N 3.793 124.367 120.570 0.007 0.000 2.382 154 I HA 0.499 4.669 4.170 -0.000 0.000 0.285 154 I C 1.020 177.139 176.117 0.005 0.000 1.007 154 I CA -0.697 60.608 61.300 0.008 0.000 1.142 154 I CB 1.735 39.736 38.000 0.001 0.000 1.289 154 I HN 0.416 nan 8.210 nan 0.000 0.453 155 G N 3.366 112.173 108.800 0.011 0.000 2.940 155 G HA2 0.446 4.406 3.960 -0.000 0.000 0.164 155 G HA3 0.446 4.406 3.960 -0.000 0.000 0.164 155 G C 0.876 175.783 174.900 0.011 0.000 1.326 155 G CA 0.131 45.237 45.100 0.009 0.000 1.020 155 G HN 0.609 nan 8.290 nan 0.000 0.586 156 G N -1.029 107.779 108.800 0.013 0.000 2.545 156 G HA2 0.303 4.263 3.960 -0.000 0.000 0.212 156 G HA3 0.303 4.263 3.960 -0.000 0.000 0.212 156 G C 1.368 176.281 174.900 0.020 0.000 1.144 156 G CA 1.395 46.504 45.100 0.016 0.000 0.813 156 G HN 0.890 nan 8.290 nan 0.000 0.531 157 G N -0.395 108.419 108.800 0.023 0.000 2.576 157 G HA2 0.349 4.309 3.960 -0.000 0.000 0.210 157 G HA3 0.349 4.309 3.960 -0.000 0.000 0.210 157 G C 0.714 175.631 174.900 0.030 0.000 1.143 157 G CA 1.332 46.448 45.100 0.027 0.000 0.819 157 G HN 0.765 nan 8.290 nan 0.000 0.534 158 T N -3.067 111.504 114.554 0.029 0.000 2.883 158 T HA 0.576 4.926 4.350 -0.000 0.000 0.301 158 T C -1.265 173.457 174.700 0.036 0.000 1.158 158 T CA -0.509 61.613 62.100 0.037 0.000 1.007 158 T CB 2.246 71.139 68.868 0.041 0.000 1.186 158 T HN -0.145 nan 8.240 nan 0.000 0.499 159 T N 2.757 117.338 114.554 0.045 0.000 2.758 159 T HA 0.497 4.847 4.350 -0.000 0.000 0.285 159 T C -0.818 173.922 174.700 0.067 0.000 0.981 159 T CA -0.624 61.504 62.100 0.046 0.000 0.965 159 T CB 0.820 69.713 68.868 0.042 0.000 0.927 159 T HN 0.571 nan 8.240 nan 0.000 0.448 160 E N 2.674 122.914 120.200 0.065 0.000 2.171 160 E HA 0.495 4.845 4.350 -0.000 0.000 0.271 160 E C -0.916 175.743 176.600 0.098 0.000 0.916 160 E CA -0.656 55.798 56.400 0.090 0.000 0.774 160 E CB 2.432 32.166 29.700 0.057 0.000 1.128 160 E HN 0.272 nan 8.360 nan 0.000 0.403 161 V N 1.397 121.394 119.914 0.139 0.000 2.444 161 V HA 0.757 4.877 4.120 -0.000 0.000 0.294 161 V C -0.369 175.831 176.094 0.176 0.000 1.022 161 V CA -0.712 61.663 62.300 0.126 0.000 0.850 161 V CB 1.491 33.374 31.823 0.100 0.000 0.992 161 V HN 0.779 nan 8.190 nan 0.000 0.426 162 A N 4.169 127.074 122.820 0.142 0.000 2.486 162 A HA 0.863 5.183 4.320 -0.000 0.000 0.300 162 A C -1.204 176.446 177.584 0.109 0.000 1.048 162 A CA -0.567 51.567 52.037 0.161 0.000 0.696 162 A CB 2.090 21.165 19.000 0.125 0.000 1.278 162 A HN 0.602 nan 8.150 nan 0.000 0.405 163 V N 3.299 123.280 119.914 0.111 0.000 2.350 163 V HA 0.376 4.496 4.120 -0.000 0.000 0.276 163 V C -0.202 175.927 176.094 0.059 0.000 1.028 163 V CA -0.027 62.316 62.300 0.070 0.000 0.860 163 V CB 0.824 32.684 31.823 0.061 0.000 0.990 163 V HN 0.685 nan 8.190 nan 0.000 0.453 164 I N 4.056 124.644 120.570 0.030 0.000 2.412 164 I HA 0.637 4.807 4.170 -0.000 0.000 0.296 164 I C 0.113 176.229 176.117 -0.001 0.000 0.987 164 I CA 0.054 61.361 61.300 0.010 0.000 1.180 164 I CB 1.937 39.929 38.000 -0.013 0.000 1.340 164 I HN 0.643 nan 8.210 nan 0.000 0.455 165 S N 5.921 121.620 115.700 -0.001 0.000 2.543 165 S HA 0.482 4.952 4.470 -0.000 0.000 0.273 165 S C -0.380 174.215 174.600 -0.009 0.000 1.152 165 S CA -0.532 57.664 58.200 -0.006 0.000 0.910 165 S CB 0.790 63.992 63.200 0.003 0.000 1.105 165 S HN 0.626 nan 8.310 nan 0.000 0.465 166 L N 3.317 124.531 121.223 -0.016 0.000 3.660 166 L HA -0.220 4.120 4.340 -0.000 0.000 0.440 166 L C 1.245 178.103 176.870 -0.020 0.000 1.262 166 L CA 0.582 55.412 54.840 -0.016 0.000 0.837 166 L CB -1.816 40.238 42.059 -0.009 0.000 1.689 166 L HN 1.363 nan 8.230 nan 0.000 0.890 167 G N -1.297 107.486 108.800 -0.028 0.000 2.187 167 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.261 167 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.261 167 G C 0.252 175.134 174.900 -0.029 0.000 1.000 167 G CA 0.651 45.730 45.100 -0.034 0.000 0.718 167 G HN 0.608 nan 8.290 nan 0.000 0.519 168 S N -1.280 114.408 115.700 -0.019 0.000 2.651 168 S HA 0.720 5.190 4.470 -0.000 0.000 0.279 168 S C -0.246 174.354 174.600 -0.000 0.000 1.148 168 S CA -0.818 57.375 58.200 -0.013 0.000 0.837 168 S CB 1.933 65.132 63.200 -0.002 0.000 1.138 168 S HN 0.361 nan 8.310 nan 0.000 0.478 169 I N 2.074 122.646 120.570 0.004 0.000 2.342 169 I HA 0.224 4.394 4.170 -0.000 0.000 0.291 169 I C 0.624 176.802 176.117 0.100 0.000 1.010 169 I CA -0.276 61.048 61.300 0.039 0.000 1.308 169 I CB 1.306 39.299 38.000 -0.012 0.000 1.400 169 I HN 0.421 nan 8.210 nan 0.000 0.488 170 V N 3.775 123.757 119.914 0.115 0.000 2.436 170 V HA 0.002 4.122 4.120 -0.000 0.000 0.240 170 V C 0.867 177.062 176.094 0.168 0.000 1.040 170 V CA 1.252 63.621 62.300 0.115 0.000 1.052 170 V CB -0.020 31.844 31.823 0.068 0.000 0.707 170 V HN 0.884 nan 8.190 nan 0.000 0.469 171 T N -1.071 113.591 114.554 0.180 0.000 2.906 171 T HA 0.635 4.985 4.350 -0.000 0.000 0.295 171 T C -1.283 173.574 174.700 0.262 0.000 1.061 171 T CA -0.679 61.503 62.100 0.137 0.000 1.000 171 T CB 2.805 71.691 68.868 0.030 0.000 1.103 171 T HN 0.589 nan 8.240 nan 0.000 0.486 172 W N -0.342 120.963 121.300 0.008 0.000 2.982 172 W HA 0.719 5.379 4.660 -0.000 0.000 0.344 172 W C -1.937 174.589 176.519 0.011 0.000 1.215 172 W CA -0.831 56.520 57.345 0.010 0.000 1.182 172 W CB 0.694 30.161 29.460 0.011 0.000 1.437 172 W HN 0.679 nan 8.180 nan 0.000 0.570 173 E N 1.135 121.498 120.200 0.272 0.000 2.321 173 E HA 0.415 4.765 4.350 -0.000 0.000 0.278 173 E C -1.616 175.199 176.600 0.359 0.000 0.902 173 E CA -0.620 55.858 56.400 0.129 0.000 0.758 173 E CB 2.528 32.243 29.700 0.025 0.000 1.213 173 E HN 0.363 nan 8.360 nan 0.000 0.426 174 S N 3.214 119.134 115.700 0.367 0.000 2.779 174 S HA 0.614 5.084 4.470 -0.000 0.000 0.293 174 S C -0.635 174.072 174.600 0.179 0.000 1.150 174 S CA -0.696 57.681 58.200 0.295 0.000 1.057 174 S CB -0.077 63.340 63.200 0.363 0.000 1.021 174 S HN 0.468 nan 8.310 nan 0.000 0.485 175 I N 1.791 122.430 120.570 0.115 0.000 2.603 175 I HA 0.652 4.821 4.170 -0.000 0.000 0.300 175 I C 0.209 176.364 176.117 0.065 0.000 1.017 175 I CA -1.164 60.184 61.300 0.079 0.000 1.098 175 I CB 1.783 39.818 38.000 0.057 0.000 1.279 175 I HN 0.441 nan 8.210 nan 0.000 0.437 176 R N 5.161 125.694 120.500 0.055 0.000 3.732 176 R HA 0.483 4.823 4.340 -0.000 0.000 0.258 176 R C -0.816 175.507 176.300 0.038 0.000 1.661 176 R CA 0.024 56.152 56.100 0.046 0.000 1.424 176 R CB -0.491 29.835 30.300 0.044 0.000 1.308 176 R HN 0.607 nan 8.270 nan 0.000 0.634 177 I N 0.584 121.176 120.570 0.037 0.000 2.439 177 I HA 0.445 4.615 4.170 -0.000 0.000 0.283 177 I C -0.096 176.038 176.117 0.029 0.000 1.023 177 I CA -0.436 60.883 61.300 0.031 0.000 1.100 177 I CB 1.681 39.698 38.000 0.029 0.000 1.238 177 I HN 0.201 nan 8.210 nan 0.000 0.445 178 A N 4.267 127.102 122.820 0.025 0.000 5.168 178 A HA 0.708 5.028 4.320 -0.000 0.000 0.202 178 A C 1.181 178.776 177.584 0.018 0.000 0.857 178 A CA 0.262 52.312 52.037 0.021 0.000 0.757 178 A CB -0.543 18.470 19.000 0.022 0.000 1.957 178 A HN 0.617 nan 8.150 nan 0.000 0.959 179 G N 0.175 108.984 108.800 0.015 0.000 2.556 179 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.220 179 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.220 179 G C 0.734 175.644 174.900 0.016 0.000 1.156 179 G CA 2.009 47.117 45.100 0.013 0.000 0.766 179 G HN 0.610 nan 8.290 nan 0.000 0.583 180 D N 0.636 121.047 120.400 0.019 0.000 2.117 180 D HA -0.041 4.599 4.640 -0.000 0.000 0.197 180 D C 2.470 178.784 176.300 0.023 0.000 0.987 180 D CA 1.105 55.118 54.000 0.021 0.000 0.829 180 D CB -0.265 40.548 40.800 0.023 0.000 0.961 180 D HN 0.310 nan 8.370 nan 0.000 0.460 181 E N -0.315 119.899 120.200 0.023 0.000 2.274 181 E HA -0.015 4.335 4.350 -0.000 0.000 0.194 181 E C 2.061 178.676 176.600 0.024 0.000 0.996 181 E CA 0.405 56.820 56.400 0.025 0.000 0.840 181 E CB -0.102 29.613 29.700 0.025 0.000 0.772 181 E HN 0.338 nan 8.360 nan 0.000 0.491 182 M N 0.212 119.824 119.600 0.020 0.000 2.156 182 M HA -0.117 4.363 4.480 -0.000 0.000 0.264 182 M C 1.219 177.532 176.300 0.021 0.000 1.067 182 M CA 1.126 56.436 55.300 0.017 0.000 1.131 182 M CB -0.016 32.590 32.600 0.011 0.000 1.368 182 M HN -0.017 nan 8.290 nan 0.000 0.416 183 D N 0.409 120.822 120.400 0.022 0.000 2.097 183 D HA -0.207 4.433 4.640 -0.000 0.000 0.195 183 D C 1.754 178.075 176.300 0.034 0.000 0.989 183 D CA 1.348 55.363 54.000 0.025 0.000 0.827 183 D CB -0.445 40.368 40.800 0.023 0.000 0.966 183 D HN 0.464 nan 8.370 nan 0.000 0.456 184 E N 0.606 120.826 120.200 0.033 0.000 2.085 184 E HA -0.201 4.148 4.350 -0.000 0.000 0.194 184 E C 1.946 178.576 176.600 0.050 0.000 0.994 184 E CA 1.221 57.644 56.400 0.038 0.000 0.801 184 E CB -0.024 29.695 29.700 0.033 0.000 0.743 184 E HN 0.180 nan 8.360 nan 0.000 0.453 185 A N 0.985 123.834 122.820 0.049 0.000 1.933 185 A HA -0.133 4.187 4.320 -0.000 0.000 0.218 185 A C 2.163 179.805 177.584 0.096 0.000 1.175 185 A CA 1.237 53.313 52.037 0.064 0.000 0.628 185 A CB -0.521 18.506 19.000 0.044 0.000 0.814 185 A HN 0.348 nan 8.150 nan 0.000 0.444 186 I N -0.521 120.095 120.570 0.077 0.000 2.252 186 I HA -0.198 3.972 4.170 -0.000 0.000 0.245 186 I C 2.341 178.542 176.117 0.141 0.000 1.102 186 I CA 1.021 62.384 61.300 0.105 0.000 1.385 186 I CB -0.368 37.667 38.000 0.058 0.000 1.064 186 I HN 0.145 nan 8.210 nan 0.000 0.414 187 V N 0.662 120.633 119.914 0.094 0.000 2.287 187 V HA -0.360 3.760 4.120 -0.000 0.000 0.248 187 V C 2.507 178.656 176.094 0.092 0.000 1.053 187 V CA 2.277 64.626 62.300 0.081 0.000 1.027 187 V CB -0.778 31.077 31.823 0.054 0.000 0.646 187 V HN 0.534 nan 8.190 nan 0.000 0.447 188 Q N -1.073 118.783 119.800 0.094 0.000 2.084 188 Q HA -0.266 4.074 4.340 -0.000 0.000 0.202 188 Q C 2.255 178.317 176.000 0.104 0.000 0.978 188 Q CA 2.204 58.057 55.803 0.083 0.000 0.844 188 Q CB -0.315 28.468 28.738 0.074 0.000 0.898 188 Q HN 0.762 nan 8.270 nan 0.000 0.426 189 Y N 0.298 120.623 120.300 0.042 0.000 2.145 189 Y HA -0.234 4.316 4.550 -0.000 0.000 0.286 189 Y C 1.951 177.908 175.900 0.094 0.000 1.145 189 Y CA 1.720 59.852 58.100 0.053 0.000 1.148 189 Y CB -0.331 38.164 38.460 0.059 0.000 0.981 189 Y HN -0.035 nan 8.280 nan 0.000 0.507 190 V N 1.223 121.232 119.914 0.159 0.000 2.343 190 V HA -0.314 3.805 4.120 -0.000 0.000 0.247 190 V C 2.568 178.695 176.094 0.054 0.000 1.051 190 V CA 2.322 64.706 62.300 0.140 0.000 1.036 190 V CB -0.802 31.114 31.823 0.155 0.000 0.654 190 V HN 0.399 nan 8.190 nan 0.000 0.451 191 R N -0.000 120.517 120.500 0.028 0.000 2.073 191 R HA -0.215 4.125 4.340 -0.000 0.000 0.234 191 R C 2.296 178.570 176.300 -0.044 0.000 1.134 191 R CA 2.020 58.124 56.100 0.006 0.000 0.952 191 R CB -0.177 30.131 30.300 0.013 0.000 0.850 191 R HN 0.427 nan 8.270 nan 0.000 0.433 192 E N -0.545 119.603 120.200 -0.087 0.000 2.107 192 E HA -0.068 4.281 4.350 -0.000 0.000 0.191 192 E C 1.840 178.295 176.600 -0.241 0.000 0.982 192 E CA 1.818 58.139 56.400 -0.132 0.000 0.809 192 E CB -0.027 29.609 29.700 -0.106 0.000 0.756 192 E HN 0.354 nan 8.360 nan 0.000 0.459 193 T N -0.955 113.345 114.554 -0.423 0.000 2.851 193 T HA -0.053 4.297 4.350 -0.000 0.000 0.262 193 T C 0.807 175.089 174.700 -0.696 0.000 1.043 193 T CA 1.053 62.751 62.100 -0.670 0.000 1.140 193 T CB -0.170 67.987 68.868 -1.185 0.000 0.872 193 T HN 0.196 nan 8.240 nan 0.000 0.446 194 Y N -0.048 120.137 120.300 -0.192 0.000 2.500 194 Y HA 0.403 4.953 4.550 -0.000 0.000 0.246 194 Y C 0.530 176.388 175.900 -0.070 0.000 1.146 194 Y CA -0.757 57.281 58.100 -0.104 0.000 1.230 194 Y CB 0.539 38.955 38.460 -0.074 0.000 1.214 194 Y HN -0.191 nan 8.280 nan 0.000 0.526 195 R N 0.133 120.649 120.500 0.027 0.000 3.525 195 R HA -0.128 4.212 4.340 -0.000 0.000 0.276 195 R C -1.228 175.098 176.300 0.043 0.000 1.116 195 R CA 0.280 56.390 56.100 0.017 0.000 0.745 195 R CB -2.603 27.699 30.300 0.003 0.000 1.185 195 R HN 0.109 nan 8.270 nan 0.000 0.454 196 V N 0.160 120.112 119.914 0.064 0.000 2.495 196 V HA 0.717 4.837 4.120 -0.000 0.000 0.298 196 V C 0.460 176.575 176.094 0.036 0.000 1.031 196 V CA -0.650 61.678 62.300 0.048 0.000 0.871 196 V CB 2.119 33.971 31.823 0.048 0.000 0.988 196 V HN 0.364 nan 8.190 nan 0.000 0.432 197 A N 6.823 129.657 122.820 0.023 0.000 2.260 197 A HA 0.852 5.172 4.320 -0.000 0.000 0.308 197 A C -0.356 177.239 177.584 0.019 0.000 1.254 197 A CA -0.368 51.681 52.037 0.021 0.000 0.874 197 A CB 0.174 19.183 19.000 0.016 0.000 1.153 197 A HN 0.941 nan 8.150 nan 0.000 0.527 198 I N 0.033 120.617 120.570 0.024 0.000 2.957 198 I HA 0.917 5.087 4.170 -0.000 0.000 0.310 198 I C 0.441 176.571 176.117 0.021 0.000 1.063 198 I CA -1.104 60.208 61.300 0.020 0.000 1.033 198 I CB 2.052 40.067 38.000 0.024 0.000 1.230 198 I HN 0.549 nan 8.210 nan 0.000 0.447 199 G N 1.181 109.991 108.800 0.017 0.000 2.547 199 G HA2 0.213 4.173 3.960 -0.000 0.000 0.291 199 G HA3 0.213 4.173 3.960 -0.000 0.000 0.291 199 G C 0.241 175.153 174.900 0.020 0.000 1.211 199 G CA -0.341 44.769 45.100 0.017 0.000 0.950 199 G HN 0.933 nan 8.290 nan 0.000 0.504 200 E N -0.594 119.617 120.200 0.019 0.000 2.106 200 E HA -0.099 4.251 4.350 -0.000 0.000 0.192 200 E C 2.425 179.036 176.600 0.018 0.000 0.984 200 E CA 0.651 57.063 56.400 0.020 0.000 0.806 200 E CB 0.008 29.720 29.700 0.019 0.000 0.750 200 E HN 0.483 nan 8.360 nan 0.000 0.458 201 R N -0.395 120.114 120.500 0.015 0.000 2.115 201 R HA -0.041 4.299 4.340 -0.000 0.000 0.226 201 R C 2.310 178.617 176.300 0.012 0.000 1.100 201 R CA 1.485 57.593 56.100 0.013 0.000 0.980 201 R CB -0.218 30.088 30.300 0.011 0.000 0.875 201 R HN 0.159 nan 8.270 nan 0.000 0.445 202 T N 0.944 115.505 114.554 0.012 0.000 2.777 202 T HA -0.066 4.284 4.350 -0.000 0.000 0.266 202 T C 1.912 176.620 174.700 0.015 0.000 1.040 202 T CA 1.292 63.398 62.100 0.011 0.000 1.141 202 T CB -0.099 68.775 68.868 0.010 0.000 0.868 202 T HN 0.342 nan 8.240 nan 0.000 0.444 203 A N 1.428 124.261 122.820 0.021 0.000 1.902 203 A HA -0.142 4.177 4.320 -0.000 0.000 0.217 203 A C 2.181 179.777 177.584 0.019 0.000 1.181 203 A CA 1.973 54.026 52.037 0.027 0.000 0.623 203 A CB -0.613 18.407 19.000 0.034 0.000 0.818 203 A HN 0.636 nan 8.150 nan 0.000 0.443 204 E N -0.231 119.978 120.200 0.016 0.000 2.077 204 E HA -0.257 4.093 4.350 -0.000 0.000 0.193 204 E C 2.251 178.856 176.600 0.008 0.000 0.989 204 E CA 1.300 57.707 56.400 0.012 0.000 0.800 204 E CB -0.189 29.518 29.700 0.012 0.000 0.746 204 E HN 0.606 nan 8.360 nan 0.000 0.452 205 R N 0.207 120.711 120.500 0.008 0.000 2.081 205 R HA -0.129 4.211 4.340 -0.000 0.000 0.235 205 R C 2.250 178.552 176.300 0.003 0.000 1.131 205 R CA 1.523 57.626 56.100 0.004 0.000 0.960 205 R CB -0.205 30.098 30.300 0.004 0.000 0.856 205 R HN 0.127 nan 8.270 nan 0.000 0.436 206 V N 1.647 121.563 119.914 0.004 0.000 2.343 206 V HA -0.265 3.855 4.120 -0.000 0.000 0.247 206 V C 2.489 178.582 176.094 -0.002 0.000 1.051 206 V CA 2.186 64.487 62.300 0.002 0.000 1.036 206 V CB -0.584 31.244 31.823 0.008 0.000 0.654 206 V HN 0.430 nan 8.190 nan 0.000 0.451 207 K N 0.048 120.448 120.400 0.000 0.000 2.032 207 K HA -0.188 4.132 4.320 -0.000 0.000 0.209 207 K C 2.085 178.682 176.600 -0.004 0.000 1.048 207 K CA 1.940 58.225 56.287 -0.003 0.000 0.927 207 K CB -0.254 32.247 32.500 0.001 0.000 0.712 207 K HN 0.433 nan 8.250 nan 0.000 0.441 208 I N 0.906 121.475 120.570 -0.002 0.000 2.202 208 I HA -0.248 3.922 4.170 -0.000 0.000 0.242 208 I C 2.142 178.257 176.117 -0.003 0.000 1.091 208 I CA 1.435 62.733 61.300 -0.003 0.000 1.368 208 I CB -0.234 37.765 38.000 -0.001 0.000 1.058 208 I HN 0.281 nan 8.210 nan 0.000 0.410 209 E N 0.915 121.113 120.200 -0.003 0.000 2.072 209 E HA -0.125 4.225 4.350 -0.000 0.000 0.190 209 E C 1.727 178.325 176.600 -0.004 0.000 0.982 209 E CA 1.477 57.875 56.400 -0.004 0.000 0.803 209 E CB 0.080 29.778 29.700 -0.004 0.000 0.755 209 E HN 0.644 nan 8.360 nan 0.000 0.453 210 I N -3.411 117.155 120.570 -0.007 0.000 4.160 210 I HA 0.366 4.536 4.170 -0.000 0.000 0.325 210 I C 0.727 176.837 176.117 -0.012 0.000 1.455 210 I CA -0.627 60.668 61.300 -0.009 0.000 1.142 210 I CB 0.680 38.673 38.000 -0.011 0.000 1.262 210 I HN -0.189 nan 8.210 nan 0.000 0.483 211 G N 3.517 112.311 108.800 -0.011 0.000 2.340 211 G HA2 0.287 4.247 3.960 -0.000 0.000 0.245 211 G HA3 0.287 4.247 3.960 -0.000 0.000 0.245 211 G C -0.431 174.466 174.900 -0.005 0.000 1.294 211 G CA -0.003 45.089 45.100 -0.013 0.000 0.896 211 G HN 0.710 nan 8.290 nan 0.000 0.522 212 N N -0.251 118.446 118.700 -0.005 0.000 2.745 212 N HA 0.234 4.973 4.740 -0.000 0.000 0.256 212 N C -0.291 175.231 175.510 0.020 0.000 1.268 212 N CA -0.326 52.735 53.050 0.017 0.000 0.887 212 N CB 1.697 40.198 38.487 0.023 0.000 1.575 212 N HN 0.736 nan 8.380 nan 0.000 0.496 213 V N -3.373 116.577 119.914 0.059 0.000 3.398 213 V HA 0.512 4.632 4.120 -0.000 0.000 0.298 213 V C -0.526 175.654 176.094 0.144 0.000 1.496 213 V CA -0.126 62.214 62.300 0.067 0.000 1.044 213 V CB -0.461 31.396 31.823 0.057 0.000 0.880 213 V HN 0.472 nan 8.190 nan 0.000 0.443 214 F N 4.410 124.347 119.950 -0.022 0.000 2.477 214 F HA 0.859 5.385 4.527 -0.000 0.000 0.335 214 F C -2.721 173.069 175.800 -0.017 0.000 1.130 214 F CA -3.081 54.909 58.000 -0.017 0.000 0.948 214 F CB 2.442 41.432 39.000 -0.016 0.000 1.154 214 F HN -0.070 nan 8.300 nan 0.000 0.439 215 P HA 0.213 nan 4.420 nan 0.000 0.271 215 P C -1.222 175.749 177.300 -0.547 0.000 1.226 215 P CA 0.200 63.013 63.100 -0.478 0.000 0.765 215 P CB 1.120 32.588 31.700 -0.386 0.000 0.835 216 S N 1.440 116.995 115.700 -0.242 0.000 2.565 216 S HA 0.235 4.705 4.470 -0.000 0.000 0.274 216 S C 0.771 175.333 174.600 -0.063 0.000 1.144 216 S CA -0.879 57.244 58.200 -0.127 0.000 0.849 216 S CB 1.786 64.979 63.200 -0.013 0.000 1.103 216 S HN 0.374 nan 8.310 nan 0.000 0.455 217 K N 0.932 121.310 120.400 -0.038 0.000 2.063 217 K HA -0.116 4.204 4.320 -0.000 0.000 0.208 217 K C 1.652 178.246 176.600 -0.010 0.000 1.048 217 K CA 1.935 58.208 56.287 -0.023 0.000 0.928 217 K CB -0.301 32.191 32.500 -0.013 0.000 0.713 217 K HN 0.739 nan 8.250 nan 0.000 0.442 218 E N 0.196 120.397 120.200 0.002 0.000 2.058 218 E HA -0.198 4.152 4.350 -0.000 0.000 0.194 218 E C 1.884 178.488 176.600 0.007 0.000 0.997 218 E CA 1.297 57.703 56.400 0.010 0.000 0.801 218 E CB -0.066 29.648 29.700 0.024 0.000 0.746 218 E HN 0.365 nan 8.360 nan 0.000 0.450 219 N N 1.016 119.720 118.700 0.007 0.000 2.188 219 N HA -0.126 4.614 4.740 -0.000 0.000 0.184 219 N C 1.315 176.818 175.510 -0.012 0.000 1.018 219 N CA 1.014 54.065 53.050 0.003 0.000 0.858 219 N CB -0.287 38.206 38.487 0.009 0.000 0.989 219 N HN 0.146 nan 8.380 nan 0.000 0.426 220 D N 0.978 121.365 120.400 -0.022 0.000 2.218 220 D HA -0.096 4.544 4.640 -0.000 0.000 0.204 220 D C 1.339 177.633 176.300 -0.011 0.000 0.976 220 D CA 0.782 54.768 54.000 -0.023 0.000 0.853 220 D CB -0.026 40.757 40.800 -0.029 0.000 0.939 220 D HN 0.265 nan 8.370 nan 0.000 0.481 221 E N 0.127 120.323 120.200 -0.007 0.000 2.435 221 E HA 0.055 4.405 4.350 -0.000 0.000 0.195 221 E C 0.785 177.384 176.600 -0.001 0.000 1.029 221 E CA -0.088 56.310 56.400 -0.002 0.000 0.865 221 E CB 0.161 29.860 29.700 -0.001 0.000 0.833 221 E HN 0.367 nan 8.360 nan 0.000 0.510 222 L N 2.328 123.549 121.223 -0.003 0.000 2.456 222 L HA 0.036 4.376 4.340 -0.000 0.000 0.272 222 L C 0.722 177.590 176.870 -0.004 0.000 1.189 222 L CA 0.433 55.271 54.840 -0.003 0.000 0.846 222 L CB 0.145 42.203 42.059 -0.003 0.000 1.111 222 L HN 0.055 nan 8.230 nan 0.000 0.475 223 E N 1.331 121.528 120.200 -0.004 0.000 2.392 223 E HA 0.709 5.059 4.350 -0.000 0.000 0.279 223 E C -1.099 175.496 176.600 -0.008 0.000 0.964 223 E CA -0.884 55.513 56.400 -0.005 0.000 0.777 223 E CB 2.460 32.158 29.700 -0.003 0.000 1.249 223 E HN 0.394 nan 8.360 nan 0.000 0.449 224 T N 0.003 114.550 114.554 -0.012 0.000 2.731 224 T HA 0.583 4.933 4.350 -0.000 0.000 0.300 224 T C -1.482 173.204 174.700 -0.023 0.000 1.283 224 T CA 0.016 62.108 62.100 -0.014 0.000 1.005 224 T CB 1.738 70.600 68.868 -0.011 0.000 1.420 224 T HN 0.790 nan 8.240 nan 0.000 0.503 225 T N -0.608 113.932 114.554 -0.024 0.000 2.907 225 T HA 0.792 5.142 4.350 -0.000 0.000 0.292 225 T C -0.443 174.237 174.700 -0.032 0.000 1.043 225 T CA -0.542 61.536 62.100 -0.037 0.000 1.003 225 T CB 1.171 70.019 68.868 -0.034 0.000 1.084 225 T HN 1.053 nan 8.240 nan 0.000 0.483 226 V N -0.810 119.077 119.914 -0.045 0.000 2.823 226 V HA 0.918 5.038 4.120 -0.000 0.000 0.312 226 V C -0.518 175.554 176.094 -0.037 0.000 1.072 226 V CA -0.785 61.495 62.300 -0.032 0.000 0.937 226 V CB 1.770 33.577 31.823 -0.026 0.000 1.013 226 V HN 1.058 nan 8.190 nan 0.000 0.430 227 S N 1.577 117.264 115.700 -0.022 0.000 2.513 227 S HA 1.010 5.480 4.470 -0.000 0.000 0.299 227 S C 0.249 174.842 174.600 -0.010 0.000 1.087 227 S CA 0.125 58.314 58.200 -0.019 0.000 1.012 227 S CB 1.614 64.806 63.200 -0.014 0.000 1.044 227 S HN 1.657 nan 8.310 nan 0.000 0.485 228 G N 1.363 110.158 108.800 -0.009 0.000 2.529 228 G HA2 0.461 4.421 3.960 -0.000 0.000 0.238 228 G HA3 0.461 4.421 3.960 -0.000 0.000 0.238 228 G C -1.950 172.950 174.900 0.000 0.000 1.207 228 G CA -0.517 44.582 45.100 -0.001 0.000 0.928 228 G HN 0.522 nan 8.290 nan 0.000 0.495 229 I N 1.773 122.346 120.570 0.005 0.000 2.404 229 I HA 0.315 4.485 4.170 -0.000 0.000 0.293 229 I C -0.962 175.161 176.117 0.010 0.000 0.992 229 I CA -0.687 60.617 61.300 0.006 0.000 1.149 229 I CB 1.521 39.525 38.000 0.007 0.000 1.315 229 I HN 0.435 nan 8.210 nan 0.000 0.446 230 D N 6.752 127.158 120.400 0.010 0.000 2.352 230 D HA 0.121 4.761 4.640 -0.000 0.000 0.245 230 D C 1.038 177.346 176.300 0.013 0.000 1.224 230 D CA -0.133 53.877 54.000 0.016 0.000 0.879 230 D CB 0.930 41.738 40.800 0.015 0.000 1.057 230 D HN 0.420 nan 8.370 nan 0.000 0.491 231 L N 2.673 123.905 121.223 0.014 0.000 2.549 231 L HA -0.105 4.235 4.340 -0.000 0.000 0.229 231 L C 2.098 178.971 176.870 0.006 0.000 1.158 231 L CA 0.341 55.186 54.840 0.009 0.000 0.842 231 L CB -0.137 41.927 42.059 0.008 0.000 0.952 231 L HN 0.260 nan 8.230 nan 0.000 0.452 232 S N -1.205 114.500 115.700 0.008 0.000 2.439 232 S HA -0.063 4.407 4.470 -0.000 0.000 0.224 232 S C 1.954 176.556 174.600 0.005 0.000 1.029 232 S CA 1.341 59.544 58.200 0.005 0.000 0.946 232 S CB 0.135 63.339 63.200 0.006 0.000 0.797 232 S HN 0.616 nan 8.310 nan 0.000 0.504 233 T N -2.606 111.952 114.554 0.007 0.000 2.971 233 T HA 0.446 4.796 4.350 -0.000 0.000 0.252 233 T C 1.523 176.226 174.700 0.004 0.000 1.022 233 T CA 0.841 62.944 62.100 0.005 0.000 0.980 233 T CB 0.410 69.282 68.868 0.006 0.000 1.044 233 T HN 0.488 nan 8.240 nan 0.000 0.501 234 G N 1.584 110.387 108.800 0.005 0.000 2.179 234 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.260 234 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.260 234 G C -0.061 174.842 174.900 0.004 0.000 0.977 234 G CA 0.335 45.438 45.100 0.004 0.000 0.641 234 G HN 0.643 nan 8.290 nan 0.000 0.533 235 L N 2.176 123.401 121.223 0.004 0.000 2.375 235 L HA 0.455 4.795 4.340 -0.000 0.000 0.271 235 L C -1.329 175.543 176.870 0.002 0.000 1.107 235 L CA -2.277 52.565 54.840 0.003 0.000 0.806 235 L CB 0.927 42.988 42.059 0.003 0.000 1.146 235 L HN -0.057 nan 8.230 nan 0.000 0.447 236 P HA 0.120 nan 4.420 nan 0.000 0.269 236 P C -1.128 176.170 177.300 -0.003 0.000 1.215 236 P CA -0.255 62.845 63.100 -0.001 0.000 0.780 236 P CB 1.039 32.737 31.700 -0.002 0.000 0.898 237 R N 0.958 121.454 120.500 -0.007 0.000 2.566 237 R HA 0.396 4.736 4.340 -0.000 0.000 0.271 237 R C -1.264 175.022 176.300 -0.024 0.000 1.071 237 R CA -0.801 55.291 56.100 -0.012 0.000 0.915 237 R CB 1.908 32.203 30.300 -0.008 0.000 1.228 237 R HN 0.375 nan 8.270 nan 0.000 0.449 238 K N 4.725 125.107 120.400 -0.030 0.000 2.244 238 K HA 0.505 4.825 4.320 -0.000 0.000 0.260 238 K C -1.373 175.189 176.600 -0.063 0.000 0.951 238 K CA -0.751 55.512 56.287 -0.040 0.000 0.826 238 K CB 1.021 33.504 32.500 -0.029 0.000 1.108 238 K HN 0.451 nan 8.250 nan 0.000 0.433 239 L N -0.226 120.939 121.223 -0.096 0.000 2.415 239 L HA 0.627 4.967 4.340 -0.000 0.000 0.256 239 L C -0.825 175.957 176.870 -0.146 0.000 1.010 239 L CA -0.643 54.108 54.840 -0.149 0.000 0.826 239 L CB 2.010 43.905 42.059 -0.272 0.000 1.405 239 L HN 0.360 nan 8.230 nan 0.000 0.410 240 T N 2.348 116.818 114.554 -0.140 0.000 2.875 240 T HA 0.730 5.080 4.350 -0.000 0.000 0.284 240 T C -0.345 174.292 174.700 -0.104 0.000 0.995 240 T CA -0.239 61.805 62.100 -0.093 0.000 1.060 240 T CB 0.891 69.731 68.868 -0.047 0.000 0.967 240 T HN 0.499 nan 8.240 nan 0.000 0.476 241 L N 2.765 123.956 121.223 -0.054 0.000 2.362 241 L HA 0.588 4.928 4.340 -0.000 0.000 0.271 241 L C 0.074 176.949 176.870 0.009 0.000 1.002 241 L CA -0.972 53.865 54.840 -0.004 0.000 0.818 241 L CB 2.043 44.109 42.059 0.012 0.000 1.298 241 L HN 0.411 nan 8.230 nan 0.000 0.420 242 K N 0.339 120.756 120.400 0.028 0.000 2.221 242 K HA 0.397 4.717 4.320 -0.000 0.000 0.243 242 K C 0.885 177.480 176.600 -0.009 0.000 0.968 242 K CA -0.438 55.855 56.287 0.011 0.000 0.846 242 K CB 1.907 34.419 32.500 0.021 0.000 1.141 242 K HN 0.723 nan 8.250 nan 0.000 0.434 243 G N 0.915 109.705 108.800 -0.016 0.000 2.505 243 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.220 243 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.220 243 G C 1.319 176.190 174.900 -0.050 0.000 1.145 243 G CA 1.372 46.454 45.100 -0.030 0.000 0.761 243 G HN 0.770 nan 8.290 nan 0.000 0.571 244 G N 0.614 109.391 108.800 -0.039 0.000 2.469 244 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.219 244 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.219 244 G C 1.643 176.493 174.900 -0.084 0.000 1.150 244 G CA 1.199 46.270 45.100 -0.049 0.000 0.763 244 G HN 0.558 nan 8.290 nan 0.000 0.561 245 E N -0.153 119.994 120.200 -0.088 0.000 2.072 245 E HA -0.059 4.291 4.350 -0.000 0.000 0.191 245 E C 2.722 179.022 176.600 -0.499 0.000 0.985 245 E CA 0.898 57.158 56.400 -0.234 0.000 0.801 245 E CB -0.102 29.572 29.700 -0.043 0.000 0.750 245 E HN 0.329 nan 8.360 nan 0.000 0.452 246 V N 1.281 121.022 119.914 -0.288 0.000 2.427 246 V HA -0.229 3.891 4.120 -0.000 0.000 0.248 246 V C 2.406 178.385 176.094 -0.192 0.000 1.051 246 V CA 1.776 63.927 62.300 -0.248 0.000 1.048 246 V CB -0.495 31.258 31.823 -0.117 0.000 0.666 246 V HN 0.186 nan 8.190 nan 0.000 0.456 247 R N 0.338 120.754 120.500 -0.139 0.000 2.081 247 R HA -0.235 4.105 4.340 -0.000 0.000 0.235 247 R C 2.329 178.567 176.300 -0.104 0.000 1.131 247 R CA 2.026 58.072 56.100 -0.091 0.000 0.960 247 R CB -0.198 30.061 30.300 -0.067 0.000 0.856 247 R HN 0.501 nan 8.270 nan 0.000 0.436 248 E N 0.403 120.515 120.200 -0.147 0.000 2.072 248 E HA -0.102 4.248 4.350 -0.000 0.000 0.191 248 E C 1.666 178.191 176.600 -0.125 0.000 0.985 248 E CA 1.655 57.986 56.400 -0.115 0.000 0.801 248 E CB -0.235 29.406 29.700 -0.098 0.000 0.750 248 E HN 0.442 nan 8.360 nan 0.000 0.452 249 A N 0.176 122.831 122.820 -0.276 0.000 1.972 249 A HA -0.095 4.225 4.320 -0.000 0.000 0.219 249 A C 2.067 179.620 177.584 -0.052 0.000 1.169 249 A CA 1.279 53.214 52.037 -0.171 0.000 0.635 249 A CB -0.492 18.322 19.000 -0.309 0.000 0.810 249 A HN 0.341 nan 8.150 nan 0.000 0.446 250 L N -1.328 119.855 121.223 -0.066 0.000 2.592 250 L HA 0.092 4.432 4.340 -0.000 0.000 0.227 250 L C 2.309 179.173 176.870 -0.010 0.000 1.127 250 L CA 0.146 54.970 54.840 -0.026 0.000 0.884 250 L CB -0.334 41.709 42.059 -0.027 0.000 1.065 250 L HN 0.446 nan 8.230 nan 0.000 0.457 251 R N 0.559 121.051 120.500 -0.013 0.000 2.112 251 R HA -0.220 4.120 4.340 -0.000 0.000 0.242 251 R C 2.275 178.581 176.300 0.009 0.000 1.137 251 R CA 2.298 58.398 56.100 -0.001 0.000 0.944 251 R CB -0.166 30.134 30.300 0.000 0.000 0.857 251 R HN 0.244 nan 8.270 nan 0.000 0.435 252 S N -0.144 115.565 115.700 0.014 0.000 2.370 252 S HA -0.117 4.353 4.470 -0.000 0.000 0.226 252 S C 1.961 176.571 174.600 0.017 0.000 1.033 252 S CA 1.411 59.621 58.200 0.018 0.000 1.011 252 S CB -0.174 63.040 63.200 0.022 0.000 0.852 252 S HN 0.202 nan 8.310 nan 0.000 0.457 253 V N 1.464 121.388 119.914 0.017 0.000 2.295 253 V HA -0.135 3.985 4.120 -0.000 0.000 0.246 253 V C 2.323 178.426 176.094 0.016 0.000 1.049 253 V CA 1.407 63.717 62.300 0.017 0.000 1.024 253 V CB -0.729 31.103 31.823 0.016 0.000 0.648 253 V HN 0.338 nan 8.190 nan 0.000 0.447 254 V N -0.324 119.599 119.914 0.014 0.000 2.295 254 V HA -0.232 3.888 4.120 -0.000 0.000 0.246 254 V C 2.442 178.547 176.094 0.018 0.000 1.049 254 V CA 1.909 64.219 62.300 0.016 0.000 1.024 254 V CB -0.512 31.322 31.823 0.018 0.000 0.648 254 V HN 0.403 nan 8.190 nan 0.000 0.447 255 V N 0.400 120.325 119.914 0.017 0.000 2.324 255 V HA -0.313 3.807 4.120 -0.000 0.000 0.250 255 V C 2.707 178.810 176.094 0.015 0.000 1.060 255 V CA 2.227 64.537 62.300 0.016 0.000 1.042 255 V CB -1.151 30.681 31.823 0.014 0.000 0.650 255 V HN 0.581 nan 8.190 nan 0.000 0.450 256 A N -0.467 122.362 122.820 0.016 0.000 1.930 256 A HA -0.136 4.184 4.320 -0.000 0.000 0.217 256 A C 2.170 179.765 177.584 0.019 0.000 1.175 256 A CA 1.773 53.820 52.037 0.017 0.000 0.627 256 A CB -0.469 18.543 19.000 0.019 0.000 0.815 256 A HN 0.526 nan 8.150 nan 0.000 0.443 257 I N -0.673 119.909 120.570 0.019 0.000 2.233 257 I HA -0.178 3.992 4.170 -0.000 0.000 0.243 257 I C 2.332 178.460 176.117 0.018 0.000 1.093 257 I CA 0.939 62.251 61.300 0.020 0.000 1.380 257 I CB -0.339 37.671 38.000 0.017 0.000 1.067 257 I HN 0.134 nan 8.210 nan 0.000 0.413 258 V N 1.061 120.984 119.914 0.016 0.000 2.332 258 V HA -0.301 3.818 4.120 -0.000 0.000 0.248 258 V C 2.551 178.652 176.094 0.012 0.000 1.055 258 V CA 2.287 64.596 62.300 0.015 0.000 1.038 258 V CB -0.664 31.170 31.823 0.017 0.000 0.651 258 V HN 0.469 nan 8.190 nan 0.000 0.450 259 E N 1.274 121.481 120.200 0.012 0.000 2.110 259 E HA -0.201 4.149 4.350 -0.000 0.000 0.193 259 E C 2.276 178.879 176.600 0.005 0.000 0.988 259 E CA 1.821 58.225 56.400 0.007 0.000 0.804 259 E CB -0.430 29.273 29.700 0.006 0.000 0.745 259 E HN 0.721 nan 8.360 nan 0.000 0.458 260 S N -0.816 114.890 115.700 0.011 0.000 2.402 260 S HA -0.096 4.374 4.470 -0.000 0.000 0.229 260 S C 2.090 176.700 174.600 0.016 0.000 1.021 260 S CA 1.092 59.301 58.200 0.014 0.000 0.974 260 S CB -0.518 62.700 63.200 0.030 0.000 0.800 260 S HN 0.135 nan 8.310 nan 0.000 0.484 261 V N 2.391 122.316 119.914 0.018 0.000 2.323 261 V HA -0.046 4.074 4.120 -0.000 0.000 0.244 261 V C 3.041 179.141 176.094 0.011 0.000 1.041 261 V CA 1.746 64.058 62.300 0.020 0.000 1.025 261 V CB -0.833 31.001 31.823 0.018 0.000 0.656 261 V HN 0.469 nan 8.190 nan 0.000 0.451 262 R N 0.385 120.889 120.500 0.006 0.000 2.081 262 R HA -0.164 4.176 4.340 -0.000 0.000 0.235 262 R C 2.227 178.524 176.300 -0.006 0.000 1.131 262 R CA 2.362 58.463 56.100 0.001 0.000 0.960 262 R CB -0.883 29.418 30.300 0.002 0.000 0.856 262 R HN 0.507 nan 8.270 nan 0.000 0.436 263 T N 0.389 114.936 114.554 -0.012 0.000 2.788 263 T HA -0.082 4.268 4.350 -0.000 0.000 0.268 263 T C 1.684 176.363 174.700 -0.035 0.000 1.044 263 T CA 1.946 64.030 62.100 -0.027 0.000 1.139 263 T CB -0.232 68.614 68.868 -0.036 0.000 0.867 263 T HN 0.396 nan 8.240 nan 0.000 0.454 264 T N 2.351 116.891 114.554 -0.024 0.000 2.737 264 T HA 0.072 4.422 4.350 -0.000 0.000 0.265 264 T C 2.003 176.696 174.700 -0.011 0.000 1.038 264 T CA 0.799 62.886 62.100 -0.022 0.000 1.144 264 T CB -0.447 68.429 68.868 0.013 0.000 0.866 264 T HN 0.234 nan 8.240 nan 0.000 0.434 265 L N 0.849 122.071 121.223 -0.001 0.000 2.042 265 L HA -0.152 4.188 4.340 -0.000 0.000 0.210 265 L C 2.805 179.671 176.870 -0.006 0.000 1.076 265 L CA 1.610 56.451 54.840 0.002 0.000 0.749 265 L CB -0.527 41.535 42.059 0.005 0.000 0.893 265 L HN 0.371 nan 8.230 nan 0.000 0.432 266 E N 1.247 121.440 120.200 -0.012 0.000 2.118 266 E HA -0.264 4.086 4.350 -0.000 0.000 0.195 266 E C 1.801 178.388 176.600 -0.021 0.000 0.992 266 E CA 1.581 57.972 56.400 -0.016 0.000 0.804 266 E CB 0.093 29.782 29.700 -0.019 0.000 0.741 266 E HN 0.558 nan 8.360 nan 0.000 0.458 267 K N -0.278 120.104 120.400 -0.031 0.000 2.374 267 K HA 0.141 4.461 4.320 -0.000 0.000 0.196 267 K C -0.039 176.545 176.600 -0.027 0.000 1.023 267 K CA 0.034 56.298 56.287 -0.038 0.000 1.103 267 K CB 0.554 33.015 32.500 -0.065 0.000 0.848 267 K HN -0.172 nan 8.250 nan 0.000 0.528 268 T N 3.991 118.536 114.554 -0.014 0.000 2.869 268 T HA 0.200 4.550 4.350 -0.000 0.000 0.295 268 T C -2.511 172.189 174.700 -0.000 0.000 0.987 268 T CA -1.272 60.827 62.100 -0.001 0.000 1.109 268 T CB 1.153 70.025 68.868 0.008 0.000 0.932 268 T HN 0.047 nan 8.240 nan 0.000 0.518 269 P HA 0.031 nan 4.420 nan 0.000 0.264 269 P C -1.552 175.749 177.300 0.003 0.000 1.183 269 P CA -1.124 61.978 63.100 0.003 0.000 0.763 269 P CB 0.225 31.929 31.700 0.007 0.000 0.807 270 P HA -0.251 nan 4.420 nan 0.000 0.216 270 P C 1.071 178.372 177.300 0.002 0.000 1.154 270 P CA 1.747 64.848 63.100 0.001 0.000 0.865 270 P CB 0.127 31.827 31.700 -0.000 0.000 0.789 271 E N -0.158 120.043 120.200 0.002 0.000 2.110 271 E HA -0.083 4.267 4.350 -0.000 0.000 0.193 271 E C 2.359 178.961 176.600 0.003 0.000 0.988 271 E CA 0.779 57.180 56.400 0.002 0.000 0.804 271 E CB -0.757 28.944 29.700 0.001 0.000 0.745 271 E HN 0.369 nan 8.360 nan 0.000 0.458 272 L N 0.290 121.516 121.223 0.005 0.000 2.109 272 L HA -0.116 4.224 4.340 -0.000 0.000 0.207 272 L C 2.483 179.357 176.870 0.008 0.000 1.086 272 L CA 0.508 55.352 54.840 0.007 0.000 0.760 272 L CB -0.311 41.755 42.059 0.011 0.000 0.910 272 L HN -0.026 nan 8.230 nan 0.000 0.437 273 V N -1.051 118.867 119.914 0.007 0.000 2.407 273 V HA -0.284 3.836 4.120 -0.000 0.000 0.248 273 V C 2.681 178.778 176.094 0.005 0.000 1.055 273 V CA 1.948 64.252 62.300 0.007 0.000 1.049 273 V CB -0.256 31.569 31.823 0.004 0.000 0.662 273 V HN 0.459 nan 8.190 nan 0.000 0.455 274 S N -0.242 115.460 115.700 0.004 0.000 2.382 274 S HA -0.219 4.251 4.470 -0.000 0.000 0.228 274 S C 1.734 176.335 174.600 0.003 0.000 1.027 274 S CA 1.786 59.987 58.200 0.002 0.000 0.991 274 S CB -0.365 62.836 63.200 0.001 0.000 0.823 274 S HN 0.641 nan 8.310 nan 0.000 0.469 275 D N 1.239 121.640 120.400 0.003 0.000 2.117 275 D HA 0.004 4.644 4.640 -0.000 0.000 0.198 275 D C 1.870 178.173 176.300 0.004 0.000 0.982 275 D CA 1.032 55.033 54.000 0.001 0.000 0.828 275 D CB -0.383 40.416 40.800 -0.001 0.000 0.967 275 D HN 0.469 nan 8.370 nan 0.000 0.464 276 I N 0.651 121.226 120.570 0.008 0.000 2.226 276 I HA -0.220 3.950 4.170 -0.000 0.000 0.245 276 I C 2.344 178.469 176.117 0.013 0.000 1.100 276 I CA 0.694 62.002 61.300 0.014 0.000 1.374 276 I CB -0.153 37.857 38.000 0.018 0.000 1.057 276 I HN -0.034 nan 8.210 nan 0.000 0.413 277 I N 0.487 121.062 120.570 0.009 0.000 2.264 277 I HA -0.257 3.913 4.170 -0.000 0.000 0.248 277 I C 2.473 178.593 176.117 0.006 0.000 1.111 277 I CA 1.273 62.577 61.300 0.007 0.000 1.382 277 I CB -0.278 37.725 38.000 0.004 0.000 1.060 277 I HN 0.259 nan 8.210 nan 0.000 0.418 278 E N 0.131 120.334 120.200 0.005 0.000 2.122 278 E HA -0.115 4.235 4.350 -0.000 0.000 0.190 278 E C 2.160 178.764 176.600 0.006 0.000 0.977 278 E CA 0.708 57.111 56.400 0.004 0.000 0.820 278 E CB -0.165 29.535 29.700 0.001 0.000 0.770 278 E HN 0.426 nan 8.360 nan 0.000 0.462 279 R N 0.132 120.637 120.500 0.008 0.000 2.100 279 R HA 0.071 4.411 4.340 -0.000 0.000 0.220 279 R C 0.541 176.857 176.300 0.027 0.000 1.091 279 R CA 0.993 57.100 56.100 0.012 0.000 0.986 279 R CB 0.259 30.562 30.300 0.005 0.000 0.888 279 R HN 0.191 nan 8.270 nan 0.000 0.444 280 G N 0.104 108.921 108.800 0.029 0.000 2.712 280 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.683 280 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.683 280 G C -0.665 174.272 174.900 0.061 0.000 1.320 280 G CA -0.552 44.571 45.100 0.038 0.000 0.847 280 G HN 0.150 nan 8.290 nan 0.000 0.553 281 I N 0.051 120.658 120.570 0.061 0.000 2.385 281 I HA 0.478 4.648 4.170 -0.000 0.000 0.294 281 I C -0.036 176.163 176.117 0.137 0.000 0.988 281 I CA -0.589 60.762 61.300 0.085 0.000 1.265 281 I CB 1.468 39.495 38.000 0.045 0.000 1.388 281 I HN 0.429 nan 8.210 nan 0.000 0.480 282 F N 7.267 127.212 119.950 -0.009 0.000 2.391 282 F HA 0.424 4.951 4.527 -0.000 0.000 0.359 282 F C -0.610 175.184 175.800 -0.010 0.000 1.122 282 F CA -0.671 57.321 58.000 -0.012 0.000 1.120 282 F CB 0.958 39.951 39.000 -0.012 0.000 1.142 282 F HN 0.214 nan 8.300 nan 0.000 0.483 283 L N 6.438 127.432 121.223 -0.380 0.000 2.272 283 L HA 0.602 4.942 4.340 -0.000 0.000 0.289 283 L C -0.332 176.284 176.870 -0.424 0.000 1.032 283 L CA 0.308 54.978 54.840 -0.282 0.000 0.810 283 L CB 1.247 43.192 42.059 -0.189 0.000 1.205 283 L HN 0.703 nan 8.230 nan 0.000 0.422 284 T N 2.796 117.208 114.554 -0.238 0.000 2.754 284 T HA 0.851 5.201 4.350 -0.000 0.000 0.296 284 T C -0.642 174.013 174.700 -0.074 0.000 1.205 284 T CA -0.028 61.960 62.100 -0.187 0.000 1.009 284 T CB 1.176 69.976 68.868 -0.113 0.000 1.368 284 T HN 1.383 nan 8.240 nan 0.000 0.509 285 G N -0.515 108.257 108.800 -0.047 0.000 2.650 285 G HA2 0.237 4.197 3.960 -0.000 0.000 0.686 285 G HA3 0.237 4.197 3.960 -0.000 0.000 0.686 285 G C 0.777 175.660 174.900 -0.028 0.000 1.205 285 G CA 0.013 45.099 45.100 -0.023 0.000 0.781 285 G HN 1.351 nan 8.290 nan 0.000 0.648 286 G N -0.085 108.705 108.800 -0.017 0.000 2.432 286 G HA2 0.236 4.196 3.960 -0.000 0.000 0.219 286 G HA3 0.236 4.196 3.960 -0.000 0.000 0.219 286 G C 1.790 176.681 174.900 -0.015 0.000 1.135 286 G CA 1.705 46.795 45.100 -0.016 0.000 0.767 286 G HN 1.913 nan 8.290 nan 0.000 0.550 287 G N 0.359 109.152 108.800 -0.011 0.000 2.744 287 G HA2 0.074 4.034 3.960 -0.000 0.000 0.211 287 G HA3 0.074 4.034 3.960 -0.000 0.000 0.211 287 G C 1.816 176.707 174.900 -0.015 0.000 1.143 287 G CA 1.195 46.290 45.100 -0.008 0.000 0.788 287 G HN 0.638 nan 8.290 nan 0.000 0.534 288 S N -0.012 115.672 115.700 -0.027 0.000 2.593 288 S HA 0.188 4.658 4.470 -0.000 0.000 0.217 288 S C 1.851 176.425 174.600 -0.043 0.000 0.966 288 S CA -0.260 57.917 58.200 -0.039 0.000 0.914 288 S CB -0.158 63.005 63.200 -0.062 0.000 0.776 288 S HN 0.246 nan 8.310 nan 0.000 0.523 289 L N 1.175 122.376 121.223 -0.035 0.000 2.622 289 L HA 0.232 4.572 4.340 -0.000 0.000 0.233 289 L C 0.465 177.321 176.870 -0.023 0.000 1.156 289 L CA 0.017 54.837 54.840 -0.033 0.000 0.866 289 L CB -0.679 41.363 42.059 -0.028 0.000 0.980 289 L HN 0.317 nan 8.230 nan 0.000 0.448 290 L N 1.079 122.292 121.223 -0.017 0.000 2.540 290 L HA -0.023 4.317 4.340 -0.000 0.000 0.276 290 L C 0.809 177.677 176.870 -0.004 0.000 1.212 290 L CA 0.084 54.919 54.840 -0.007 0.000 0.893 290 L CB -0.032 42.026 42.059 -0.002 0.000 1.138 290 L HN 0.210 nan 8.230 nan 0.000 0.491 291 R N 2.675 123.179 120.500 0.007 0.000 2.502 291 R HA 0.114 4.454 4.340 -0.000 0.000 0.292 291 R C 1.162 177.488 176.300 0.043 0.000 0.998 291 R CA 0.739 56.850 56.100 0.018 0.000 1.056 291 R CB 0.042 30.358 30.300 0.027 0.000 0.939 291 R HN 0.965 nan 8.270 nan 0.000 0.411 292 G N 2.443 111.254 108.800 0.018 0.000 2.155 292 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.257 292 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.257 292 G C 0.571 175.450 174.900 -0.036 0.000 0.983 292 G CA 0.123 45.222 45.100 -0.002 0.000 0.676 292 G HN 0.619 nan 8.290 nan 0.000 0.528 293 L N 0.555 121.761 121.223 -0.028 0.000 2.093 293 L HA -0.052 4.288 4.340 -0.000 0.000 0.208 293 L C 2.814 179.642 176.870 -0.070 0.000 1.085 293 L CA 2.733 57.554 54.840 -0.030 0.000 0.755 293 L CB -0.352 41.690 42.059 -0.028 0.000 0.904 293 L HN 0.524 nan 8.230 nan 0.000 0.435 294 D N -1.859 118.484 120.400 -0.096 0.000 2.117 294 D HA -0.187 4.453 4.640 -0.000 0.000 0.198 294 D C 1.829 178.036 176.300 -0.154 0.000 0.982 294 D CA 1.708 55.641 54.000 -0.111 0.000 0.828 294 D CB -0.805 39.928 40.800 -0.112 0.000 0.967 294 D HN 0.166 nan 8.370 nan 0.000 0.464 295 T N 0.877 115.287 114.554 -0.241 0.000 2.684 295 T HA -0.125 4.225 4.350 -0.000 0.000 0.267 295 T C 1.852 176.318 174.700 -0.390 0.000 1.036 295 T CA 1.213 63.057 62.100 -0.426 0.000 1.148 295 T CB -0.433 67.947 68.868 -0.812 0.000 0.863 295 T HN 0.094 nan 8.240 nan 0.000 0.436 296 L N 0.935 122.005 121.223 -0.254 0.000 2.017 296 L HA 0.063 4.403 4.340 -0.000 0.000 0.208 296 L C 2.178 179.026 176.870 -0.037 0.000 1.073 296 L CA 1.592 56.400 54.840 -0.054 0.000 0.745 296 L CB -0.766 41.334 42.059 0.068 0.000 0.894 296 L HN 0.240 nan 8.230 nan 0.000 0.432 297 L N -0.789 120.405 121.223 -0.048 0.000 2.131 297 L HA -0.228 4.112 4.340 -0.000 0.000 0.210 297 L C 2.659 179.508 176.870 -0.036 0.000 1.092 297 L CA 1.619 56.441 54.840 -0.030 0.000 0.759 297 L CB -0.501 41.540 42.059 -0.030 0.000 0.903 297 L HN 0.516 nan 8.230 nan 0.000 0.435 298 Q N 0.617 120.378 119.800 -0.065 0.000 2.079 298 Q HA -0.260 4.080 4.340 -0.000 0.000 0.200 298 Q C 2.245 178.219 176.000 -0.043 0.000 0.974 298 Q CA 1.669 57.437 55.803 -0.058 0.000 0.840 298 Q CB 0.076 28.762 28.738 -0.086 0.000 0.898 298 Q HN 0.317 nan 8.270 nan 0.000 0.430 299 K N -0.192 120.178 120.400 -0.050 0.000 2.057 299 K HA -0.147 4.173 4.320 -0.000 0.000 0.206 299 K C 1.834 178.440 176.600 0.010 0.000 1.050 299 K CA 1.407 57.687 56.287 -0.011 0.000 0.935 299 K CB 0.156 32.668 32.500 0.021 0.000 0.715 299 K HN 0.189 nan 8.250 nan 0.000 0.439 300 E N -0.224 119.983 120.200 0.010 0.000 2.208 300 E HA -0.108 4.242 4.350 -0.000 0.000 0.193 300 E C 1.876 178.480 176.600 0.008 0.000 0.988 300 E CA 1.674 58.083 56.400 0.015 0.000 0.828 300 E CB 0.134 29.845 29.700 0.018 0.000 0.763 300 E HN 0.578 nan 8.360 nan 0.000 0.478 301 T N -3.911 110.644 114.554 0.001 0.000 3.015 301 T HA 0.295 4.644 4.350 -0.000 0.000 0.250 301 T C 1.582 176.282 174.700 0.000 0.000 1.057 301 T CA 0.751 62.851 62.100 0.001 0.000 1.066 301 T CB 0.606 69.474 68.868 0.001 0.000 0.959 301 T HN 0.199 nan 8.240 nan 0.000 0.488 302 G N 1.446 110.244 108.800 -0.003 0.000 2.179 302 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.260 302 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.260 302 G C -0.011 174.886 174.900 -0.005 0.000 0.977 302 G CA 0.293 45.391 45.100 -0.003 0.000 0.641 302 G HN 0.657 nan 8.290 nan 0.000 0.533 303 I N 1.196 121.763 120.570 -0.006 0.000 2.530 303 I HA 0.374 4.544 4.170 -0.000 0.000 0.297 303 I C 0.654 176.765 176.117 -0.010 0.000 1.011 303 I CA -0.884 60.413 61.300 -0.004 0.000 1.107 303 I CB 1.944 39.946 38.000 0.003 0.000 1.285 303 I HN 0.031 nan 8.210 nan 0.000 0.436 304 S N 3.758 119.453 115.700 -0.008 0.000 2.552 304 S HA 0.155 4.625 4.470 -0.000 0.000 0.289 304 S C -0.196 174.400 174.600 -0.008 0.000 1.304 304 S CA -0.374 57.819 58.200 -0.012 0.000 1.063 304 S CB 0.468 63.666 63.200 -0.004 0.000 0.848 304 S HN 0.306 nan 8.310 nan 0.000 0.499 305 V N 5.534 125.432 119.914 -0.026 0.000 2.409 305 V HA 0.451 4.571 4.120 -0.000 0.000 0.291 305 V C -0.150 175.920 176.094 -0.040 0.000 1.020 305 V CA -0.519 61.764 62.300 -0.029 0.000 0.848 305 V CB 1.296 33.088 31.823 -0.053 0.000 0.990 305 V HN 0.722 nan 8.190 nan 0.000 0.430 306 I N 4.964 125.520 120.570 -0.024 0.000 2.404 306 I HA 0.518 4.688 4.170 -0.000 0.000 0.293 306 I C 0.372 176.377 176.117 -0.186 0.000 0.992 306 I CA -0.610 60.668 61.300 -0.037 0.000 1.149 306 I CB 1.614 39.661 38.000 0.079 0.000 1.315 306 I HN 0.465 nan 8.210 nan 0.000 0.446 307 R N 3.252 123.629 120.500 -0.205 0.000 2.410 307 R HA 0.292 4.632 4.340 -0.000 0.000 0.288 307 R C 0.137 176.177 176.300 -0.434 0.000 1.051 307 R CA -0.366 55.541 56.100 -0.322 0.000 1.021 307 R CB 1.476 31.663 30.300 -0.188 0.000 1.032 307 R HN 0.647 nan 8.270 nan 0.000 0.481 308 S N 0.735 116.033 115.700 -0.669 0.000 2.568 308 S HA -0.062 4.408 4.470 -0.000 0.000 0.282 308 S C 1.082 175.613 174.600 -0.116 0.000 1.338 308 S CA -0.226 57.684 58.200 -0.484 0.000 1.045 308 S CB 0.986 63.965 63.200 -0.368 0.000 0.873 308 S HN 0.627 nan 8.310 nan 0.000 0.516 309 E N 1.494 121.717 120.200 0.038 0.000 2.158 309 E HA -0.016 4.334 4.350 -0.000 0.000 0.191 309 E C 0.383 176.993 176.600 0.015 0.000 0.982 309 E CA 1.104 57.522 56.400 0.030 0.000 0.823 309 E CB 0.153 29.891 29.700 0.062 0.000 0.766 309 E HN 0.836 nan 8.360 nan 0.000 0.468 310 E N -0.634 119.583 120.200 0.029 0.000 3.374 310 E HA 0.166 4.516 4.350 -0.000 0.000 0.223 310 E C -2.250 174.356 176.600 0.010 0.000 1.210 310 E CA -1.500 54.910 56.400 0.018 0.000 0.987 310 E CB 1.273 30.990 29.700 0.028 0.000 1.322 310 E HN 0.022 nan 8.360 nan 0.000 0.404 311 P HA -0.148 nan 4.420 nan 0.000 0.220 311 P C 1.165 178.455 177.300 -0.016 0.000 1.148 311 P CA 0.779 63.857 63.100 -0.036 0.000 0.803 311 P CB 0.371 32.029 31.700 -0.070 0.000 0.782 312 L N -0.425 120.792 121.223 -0.010 0.000 2.249 312 L HA 0.026 4.366 4.340 -0.000 0.000 0.207 312 L C 2.414 179.283 176.870 -0.002 0.000 1.090 312 L CA 1.846 56.681 54.840 -0.008 0.000 0.802 312 L CB -1.227 40.827 42.059 -0.008 0.000 0.947 312 L HN 0.078 nan 8.230 nan 0.000 0.453 313 T N -3.817 110.740 114.554 0.005 0.000 3.040 313 T HA 0.267 4.617 4.350 -0.000 0.000 0.250 313 T C 1.841 176.535 174.700 -0.011 0.000 1.058 313 T CA 0.438 62.543 62.100 0.008 0.000 0.988 313 T CB 0.370 69.255 68.868 0.028 0.000 0.993 313 T HN 0.158 nan 8.240 nan 0.000 0.519 314 A N 1.869 124.687 122.820 -0.003 0.000 1.873 314 A HA -0.042 4.278 4.320 -0.000 0.000 0.218 314 A C 2.472 180.029 177.584 -0.044 0.000 1.193 314 A CA 2.018 54.048 52.037 -0.010 0.000 0.629 314 A CB -1.301 17.732 19.000 0.055 0.000 0.826 314 A HN 0.398 nan 8.150 nan 0.000 0.447 315 V N -0.301 119.599 119.914 -0.024 0.000 2.295 315 V HA -0.260 3.860 4.120 -0.000 0.000 0.246 315 V C 3.057 179.120 176.094 -0.052 0.000 1.049 315 V CA 2.116 64.397 62.300 -0.032 0.000 1.024 315 V CB -1.306 30.510 31.823 -0.012 0.000 0.648 315 V HN 0.652 nan 8.190 nan 0.000 0.447 316 A N -0.505 122.293 122.820 -0.036 0.000 1.898 316 A HA -0.216 4.104 4.320 -0.000 0.000 0.216 316 A C 2.299 179.810 177.584 -0.121 0.000 1.181 316 A CA 1.873 53.904 52.037 -0.010 0.000 0.620 316 A CB -0.418 18.612 19.000 0.051 0.000 0.819 316 A HN 0.538 nan 8.150 nan 0.000 0.442 317 K N -0.807 119.431 120.400 -0.271 0.000 2.026 317 K HA -0.117 4.203 4.320 -0.000 0.000 0.208 317 K C 2.162 178.379 176.600 -0.639 0.000 1.048 317 K CA 1.229 57.051 56.287 -0.774 0.000 0.929 317 K CB -0.507 31.693 32.500 -0.500 0.000 0.713 317 K HN 0.465 nan 8.250 nan 0.000 0.439 318 G N 1.024 109.635 108.800 -0.316 0.000 2.418 318 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.217 318 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.217 318 G C 1.618 176.415 174.900 -0.171 0.000 1.158 318 G CA 0.995 45.964 45.100 -0.219 0.000 0.771 318 G HN 0.366 nan 8.290 nan 0.000 0.545 319 A N 0.800 123.546 122.820 -0.122 0.000 1.933 319 A HA 0.144 4.464 4.320 -0.000 0.000 0.218 319 A C 2.668 180.238 177.584 -0.023 0.000 1.175 319 A CA 2.157 54.164 52.037 -0.049 0.000 0.628 319 A CB -0.967 18.033 19.000 0.001 0.000 0.814 319 A HN 0.510 nan 8.150 nan 0.000 0.444 320 G N -0.771 108.016 108.800 -0.021 0.000 2.394 320 G HA2 -0.154 3.806 3.960 -0.000 0.000 0.214 320 G HA3 -0.154 3.806 3.960 -0.000 0.000 0.214 320 G C 1.641 176.577 174.900 0.060 0.000 1.176 320 G CA 1.033 46.233 45.100 0.166 0.000 0.786 320 G HN 0.450 nan 8.290 nan 0.000 0.533 321 M N 0.131 119.655 119.600 -0.127 0.000 2.149 321 M HA -0.053 4.427 4.480 -0.000 0.000 0.261 321 M C 2.560 178.814 176.300 -0.077 0.000 1.064 321 M CA 0.810 56.053 55.300 -0.095 0.000 1.102 321 M CB -0.363 32.122 32.600 -0.191 0.000 1.369 321 M HN 0.119 nan 8.290 nan 0.000 0.408 322 V N 0.896 120.750 119.914 -0.100 0.000 2.720 322 V HA -0.210 3.910 4.120 -0.000 0.000 0.256 322 V C 1.992 178.002 176.094 -0.140 0.000 1.082 322 V CA 1.478 63.708 62.300 -0.115 0.000 1.101 322 V CB -0.336 31.413 31.823 -0.124 0.000 0.693 322 V HN 0.444 nan 8.190 nan 0.000 0.479 323 L N -0.211 120.942 121.223 -0.116 0.000 2.353 323 L HA -0.088 4.252 4.340 -0.000 0.000 0.220 323 L C 1.780 178.592 176.870 -0.097 0.000 1.133 323 L CA 1.615 56.373 54.840 -0.138 0.000 0.798 323 L CB -0.257 41.771 42.059 -0.052 0.000 0.922 323 L HN 0.361 nan 8.230 nan 0.000 0.445 324 D N -0.266 120.096 120.400 -0.063 0.000 2.402 324 D HA 0.031 4.671 4.640 -0.000 0.000 0.216 324 D C 0.154 176.420 176.300 -0.056 0.000 1.128 324 D CA 0.186 54.159 54.000 -0.045 0.000 0.833 324 D CB 0.421 41.212 40.800 -0.015 0.000 0.971 324 D HN 0.049 nan 8.370 nan 0.000 0.503 325 K N 0.793 121.145 120.400 -0.080 0.000 2.606 325 K HA 0.126 4.446 4.320 -0.000 0.000 0.196 325 K C 0.863 177.410 176.600 -0.088 0.000 1.048 325 K CA -0.275 55.966 56.287 -0.075 0.000 1.017 325 K CB 2.103 34.556 32.500 -0.077 0.000 1.413 325 K HN -0.168 nan 8.250 nan 0.000 0.568 326 V N 2.081 121.948 119.914 -0.077 0.000 2.277 326 V HA -0.408 3.712 4.120 -0.000 0.000 0.253 326 V C 1.432 177.487 176.094 -0.066 0.000 1.067 326 V CA 2.388 64.644 62.300 -0.074 0.000 1.047 326 V CB -0.180 31.614 31.823 -0.049 0.000 0.649 326 V HN 0.651 nan 8.190 nan 0.000 0.447 327 N N -0.312 118.357 118.700 -0.052 0.000 2.205 327 N HA -0.095 4.645 4.740 -0.000 0.000 0.186 327 N C 1.509 176.990 175.510 -0.049 0.000 1.015 327 N CA 2.136 55.160 53.050 -0.043 0.000 0.862 327 N CB -0.306 38.159 38.487 -0.036 0.000 0.986 327 N HN 0.644 nan 8.380 nan 0.000 0.429 328 I N -1.009 119.522 120.570 -0.065 0.000 2.494 328 I HA -0.080 4.090 4.170 -0.000 0.000 0.250 328 I C 1.876 177.938 176.117 -0.091 0.000 1.112 328 I CA 0.166 61.424 61.300 -0.070 0.000 1.438 328 I CB -0.097 37.856 38.000 -0.077 0.000 1.111 328 I HN 0.053 nan 8.210 nan 0.000 0.431 329 L N 1.548 122.689 121.223 -0.137 0.000 2.043 329 L HA -0.229 4.111 4.340 -0.000 0.000 0.212 329 L C 2.396 179.184 176.870 -0.137 0.000 1.075 329 L CA 1.965 56.667 54.840 -0.229 0.000 0.752 329 L CB -0.615 41.246 42.059 -0.330 0.000 0.891 329 L HN 0.076 nan 8.230 nan 0.000 0.432 330 K N -0.460 119.896 120.400 -0.073 0.000 2.113 330 K HA -0.224 4.096 4.320 -0.000 0.000 0.208 330 K C 1.876 178.486 176.600 0.016 0.000 1.047 330 K CA 1.929 58.210 56.287 -0.011 0.000 0.928 330 K CB -0.186 32.307 32.500 -0.011 0.000 0.716 330 K HN 0.398 nan 8.250 nan 0.000 0.446 331 K N 0.477 120.875 120.400 -0.002 0.000 2.459 331 K HA 0.094 4.414 4.320 -0.000 0.000 0.193 331 K C 0.380 176.995 176.600 0.026 0.000 1.030 331 K CA 0.083 56.376 56.287 0.010 0.000 1.026 331 K CB 0.109 32.606 32.500 -0.006 0.000 0.809 331 K HN 0.070 nan 8.250 nan 0.000 0.504 332 L N 1.523 122.772 121.223 0.043 0.000 2.418 332 L HA 0.145 4.485 4.340 -0.000 0.000 0.265 332 L C 0.580 177.538 176.870 0.147 0.000 1.143 332 L CA -0.493 54.398 54.840 0.084 0.000 0.809 332 L CB 0.575 42.689 42.059 0.093 0.000 1.124 332 L HN 0.145 nan 8.230 nan 0.000 0.456 333 Q N 0.804 120.669 119.800 0.109 0.000 2.352 333 Q HA 0.451 4.791 4.340 -0.000 0.000 0.260 333 Q C -0.334 175.727 176.000 0.102 0.000 0.976 333 Q CA -0.048 55.805 55.803 0.083 0.000 0.881 333 Q CB 1.298 30.059 28.738 0.039 0.000 1.235 333 Q HN 0.813 nan 8.270 nan 0.000 0.419 334 G N 0.913 109.722 108.800 0.015 0.000 2.725 334 G HA2 0.815 4.775 3.960 -0.000 0.000 0.288 334 G HA3 0.815 4.775 3.960 -0.000 0.000 0.288 334 G C -1.920 172.866 174.900 -0.189 0.000 1.399 334 G CA -0.198 44.790 45.100 -0.188 0.000 0.859 334 G HN 0.789 nan 8.290 nan 0.000 0.479 335 A N -1.563 121.086 122.820 -0.285 0.000 2.612 335 A HA 1.089 5.409 4.320 -0.000 0.000 0.293 335 A C 0.178 177.645 177.584 -0.195 0.000 1.075 335 A CA 0.439 52.373 52.037 -0.173 0.000 0.680 335 A CB 1.302 20.240 19.000 -0.104 0.000 1.279 335 A HN 2.784 nan 8.150 nan 0.000 0.411 336 G N 0.000 108.730 108.800 -0.116 0.000 5.446 336 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 336 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 336 G CA 0.000 45.046 45.100 -0.090 0.000 0.502 336 G HN 0.000 nan 8.290 nan 0.000 0.925