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 2uxo_1_A DATA FIRST_RESID 5 DATA SEQUENCE TKEEAQETRA QIIEAAERAF YKRGVARTTL ADIAELAGVT RGAIYWHFNN DATA SEQUENCE KAELVQALLD SLHETHDHLA RASESEDEVD PLGCMRKLLL QVFNELVLDA DATA SEQUENCE RTRRINEILH HKCEFTDDMC EIRQQRQSAV LDCHKGITLA LANAVRRGQL DATA SEQUENCE PGELDAERAA VAMFAYVDGL IRRWLLLPDS VDLLGDVEKW VDTGLDMLRL DATA SEQUENCE SPALRK 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 5 T HA 0.000 nan 4.350 nan 0.000 0.228 5 T C 0.000 174.727 174.700 0.045 0.000 1.109 5 T CA 0.000 62.125 62.100 0.042 0.000 1.349 5 T CB 0.000 68.886 68.868 0.030 0.000 0.612 6 K N 0.771 121.208 120.400 0.060 0.000 2.127 6 K HA 0.858 5.183 4.320 0.009 0.000 0.240 6 K C 0.866 177.501 176.600 0.057 0.000 1.024 6 K CA 0.665 56.982 56.287 0.050 0.000 0.918 6 K CB -0.254 32.273 32.500 0.045 0.000 1.108 6 K HN 0.860 nan 8.250 nan 0.000 0.485 7 E N -0.850 119.374 120.200 0.041 0.000 2.391 7 E HA 0.201 4.556 4.350 0.009 0.000 0.206 7 E C 2.113 178.737 176.600 0.041 0.000 0.851 7 E CA 1.242 57.667 56.400 0.041 0.000 1.059 7 E CB -0.739 28.976 29.700 0.025 0.000 1.065 7 E HN 0.881 nan 8.360 nan 0.000 0.512 8 E N 0.681 120.897 120.200 0.027 0.000 2.058 8 E HA 0.117 4.473 4.350 0.009 0.000 0.194 8 E C 2.435 179.072 176.600 0.061 0.000 0.997 8 E CA 1.962 58.374 56.400 0.021 0.000 0.801 8 E CB -0.941 28.752 29.700 -0.012 0.000 0.746 8 E HN 0.975 nan 8.360 nan 0.000 0.450 9 A N -0.347 122.528 122.820 0.091 0.000 2.172 9 A HA 0.207 4.533 4.320 0.009 0.000 0.216 9 A C 2.468 180.237 177.584 0.307 0.000 1.154 9 A CA 2.309 54.494 52.037 0.247 0.000 0.701 9 A CB -0.511 18.624 19.000 0.226 0.000 0.789 9 A HN 0.707 nan 8.150 nan 0.000 0.465 10 Q N -0.395 119.506 119.800 0.167 0.000 2.259 10 Q HA 0.080 4.426 4.340 0.009 0.000 0.201 10 Q C 1.773 177.816 176.000 0.072 0.000 0.938 10 Q CA 1.141 57.020 55.803 0.127 0.000 0.872 10 Q CB -0.529 28.263 28.738 0.090 0.000 0.971 10 Q HN 0.811 nan 8.270 nan 0.000 0.494 11 E N 0.517 120.750 120.200 0.055 0.000 2.051 11 E HA -0.151 4.205 4.350 0.009 0.000 0.192 11 E C 2.435 179.041 176.600 0.010 0.000 0.991 11 E CA 2.142 58.557 56.400 0.026 0.000 0.799 11 E CB 0.059 29.770 29.700 0.019 0.000 0.748 11 E HN 0.820 nan 8.360 nan 0.000 0.449 12 T N -1.033 113.536 114.554 0.024 0.000 2.812 12 T HA -0.146 4.210 4.350 0.009 0.000 0.264 12 T C 1.929 176.543 174.700 -0.144 0.000 1.042 12 T CA 1.045 63.136 62.100 -0.016 0.000 1.140 12 T CB -0.184 68.712 68.868 0.047 0.000 0.870 12 T HN 0.025 nan 8.240 nan 0.000 0.445 13 R N 1.351 121.696 120.500 -0.258 0.000 2.091 13 R HA -0.004 4.342 4.340 0.009 0.000 0.238 13 R C 2.623 178.877 176.300 -0.078 0.000 1.136 13 R CA 1.508 57.380 56.100 -0.379 0.000 0.959 13 R CB -0.766 29.406 30.300 -0.212 0.000 0.856 13 R HN 0.519 nan 8.270 nan 0.000 0.437 14 A N 0.136 122.939 122.820 -0.029 0.000 2.066 14 A HA -0.127 4.199 4.320 0.009 0.000 0.218 14 A C 1.882 179.454 177.584 -0.021 0.000 1.157 14 A CA 1.031 53.066 52.037 -0.003 0.000 0.670 14 A CB -0.150 18.853 19.000 0.005 0.000 0.804 14 A HN 0.484 nan 8.150 nan 0.000 0.453 15 Q N -1.066 118.713 119.800 -0.035 0.000 2.212 15 Q HA 0.052 4.397 4.340 0.009 0.000 0.199 15 Q C 1.683 177.647 176.000 -0.060 0.000 0.950 15 Q CA 0.805 56.582 55.803 -0.043 0.000 0.863 15 Q CB -0.145 28.570 28.738 -0.037 0.000 0.944 15 Q HN 0.628 nan 8.270 nan 0.000 0.465 16 I N 0.593 121.129 120.570 -0.057 0.000 2.226 16 I HA -0.274 3.901 4.170 0.009 0.000 0.245 16 I C 1.894 177.940 176.117 -0.118 0.000 1.100 16 I CA 1.027 62.286 61.300 -0.068 0.000 1.374 16 I CB -0.212 37.801 38.000 0.022 0.000 1.057 16 I HN 0.228 nan 8.210 nan 0.000 0.413 17 I N 0.747 121.275 120.570 -0.070 0.000 2.163 17 I HA -0.287 3.889 4.170 0.009 0.000 0.243 17 I C 2.931 178.983 176.117 -0.108 0.000 1.085 17 I CA 2.044 63.285 61.300 -0.098 0.000 1.347 17 I CB -1.909 36.079 38.000 -0.021 0.000 1.044 17 I HN 0.376 nan 8.210 nan 0.000 0.408 18 E N 1.292 121.444 120.200 -0.080 0.000 2.038 18 E HA -0.184 4.172 4.350 0.009 0.000 0.195 18 E C 2.420 178.955 176.600 -0.109 0.000 1.000 18 E CA 1.811 58.165 56.400 -0.078 0.000 0.803 18 E CB -0.942 28.724 29.700 -0.058 0.000 0.750 18 E HN 0.564 nan 8.360 nan 0.000 0.448 19 A N 0.937 123.682 122.820 -0.125 0.000 1.908 19 A HA 0.189 4.515 4.320 0.009 0.000 0.218 19 A C 2.852 180.291 177.584 -0.242 0.000 1.181 19 A CA 2.777 54.724 52.037 -0.150 0.000 0.627 19 A CB -0.839 18.078 19.000 -0.138 0.000 0.818 19 A HN 1.093 nan 8.150 nan 0.000 0.445 20 A N -0.344 122.268 122.820 -0.346 0.000 1.908 20 A HA -0.216 4.109 4.320 0.009 0.000 0.218 20 A C 2.082 179.334 177.584 -0.552 0.000 1.181 20 A CA 1.877 53.510 52.037 -0.672 0.000 0.627 20 A CB -0.564 18.014 19.000 -0.703 0.000 0.818 20 A HN 0.705 nan 8.150 nan 0.000 0.445 21 E N -0.233 119.833 120.200 -0.224 0.000 2.051 21 E HA -0.252 4.104 4.350 0.009 0.000 0.192 21 E C 2.437 179.051 176.600 0.025 0.000 0.991 21 E CA 1.683 58.065 56.400 -0.030 0.000 0.799 21 E CB -0.239 29.453 29.700 -0.014 0.000 0.748 21 E HN 0.533 nan 8.360 nan 0.000 0.449 22 R N 0.565 121.038 120.500 -0.046 0.000 2.092 22 R HA 0.043 4.389 4.340 0.009 0.000 0.231 22 R C 2.269 178.593 176.300 0.040 0.000 1.119 22 R CA 1.638 57.731 56.100 -0.012 0.000 0.970 22 R CB -1.279 28.990 30.300 -0.053 0.000 0.864 22 R HN 0.394 nan 8.270 nan 0.000 0.440 23 A N -0.071 122.717 122.820 -0.054 0.000 1.854 23 A HA 0.158 4.483 4.320 0.009 0.000 0.214 23 A C 2.330 179.993 177.584 0.132 0.000 1.192 23 A CA 1.194 53.214 52.037 -0.028 0.000 0.611 23 A CB -0.464 18.432 19.000 -0.173 0.000 0.832 23 A HN 0.543 nan 8.150 nan 0.000 0.442 24 F N -2.041 117.935 119.950 0.042 0.000 2.161 24 F HA -0.253 4.277 4.527 0.004 0.000 0.300 24 F C 2.330 178.161 175.800 0.052 0.000 1.089 24 F CA 1.432 59.450 58.000 0.030 0.000 1.282 24 F CB -0.293 38.718 39.000 0.018 0.000 1.010 24 F HN 0.418 nan 8.300 nan 0.000 0.485 25 Y N 0.877 121.284 120.300 0.179 0.000 2.242 25 Y HA -0.190 4.365 4.550 0.008 0.000 0.291 25 Y C 2.394 178.333 175.900 0.065 0.000 1.137 25 Y CA 1.567 59.726 58.100 0.099 0.000 1.181 25 Y CB -0.141 38.358 38.460 0.064 0.000 0.989 25 Y HN -0.137 nan 8.280 nan 0.000 0.527 26 K N -0.523 120.016 120.400 0.233 0.000 2.067 26 K HA -0.047 4.279 4.320 0.009 0.000 0.203 26 K C 2.377 179.012 176.600 0.058 0.000 1.048 26 K CA 1.234 57.603 56.287 0.137 0.000 0.954 26 K CB 0.022 32.597 32.500 0.126 0.000 0.737 26 K HN 0.201 nan 8.250 nan 0.000 0.444 27 R N 1.074 121.621 120.500 0.079 0.000 2.290 27 R HA 0.175 4.521 4.340 0.009 0.000 0.197 27 R C 0.686 177.017 176.300 0.050 0.000 0.913 27 R CA 0.946 57.083 56.100 0.061 0.000 1.040 27 R CB -0.555 29.790 30.300 0.076 0.000 0.992 27 R HN 0.475 nan 8.270 nan 0.000 0.500 28 G N -1.311 107.524 108.800 0.059 0.000 2.758 28 G HA2 -0.148 3.818 3.960 0.009 0.000 0.686 28 G HA3 -0.148 3.818 3.960 0.009 0.000 0.686 28 G C 0.805 175.705 174.900 -0.001 0.000 1.389 28 G CA -0.201 44.900 45.100 0.002 0.000 0.845 28 G HN 0.621 nan 8.290 nan 0.000 0.572 29 V N 1.343 121.142 119.914 -0.193 0.000 2.667 29 V HA 0.047 4.173 4.120 0.009 0.000 0.252 29 V C 3.126 179.101 176.094 -0.198 0.000 1.065 29 V CA 2.979 65.008 62.300 -0.450 0.000 1.083 29 V CB -0.812 30.614 31.823 -0.662 0.000 0.692 29 V HN 1.540 nan 8.190 nan 0.000 0.468 30 A N 0.677 123.435 122.820 -0.104 0.000 1.858 30 A HA -0.162 4.164 4.320 0.009 0.000 0.216 30 A C 2.092 179.675 177.584 -0.000 0.000 1.190 30 A CA 1.481 53.491 52.037 -0.046 0.000 0.617 30 A CB -0.297 18.681 19.000 -0.037 0.000 0.827 30 A HN 0.536 nan 8.150 nan 0.000 0.443 31 R N -0.351 120.161 120.500 0.019 0.000 2.694 31 R HA 0.223 4.568 4.340 0.009 0.000 0.334 31 R C -0.928 175.416 176.300 0.074 0.000 1.143 31 R CA 0.034 56.158 56.100 0.040 0.000 1.073 31 R CB 0.351 30.669 30.300 0.029 0.000 1.366 31 R HN 0.228 nan 8.270 nan 0.000 0.577 32 T N 0.937 115.561 114.554 0.116 0.000 2.791 32 T HA 0.395 4.751 4.350 0.009 0.000 0.288 32 T C 0.379 175.179 174.700 0.167 0.000 0.999 32 T CA -0.327 61.875 62.100 0.170 0.000 0.952 32 T CB 1.599 70.660 68.868 0.323 0.000 0.938 32 T HN 0.326 nan 8.240 nan 0.000 0.444 33 T N 1.923 116.545 114.554 0.113 0.000 2.874 33 T HA 0.580 4.935 4.350 0.009 0.000 0.281 33 T C 1.524 176.277 174.700 0.089 0.000 0.994 33 T CA -0.626 61.539 62.100 0.108 0.000 1.015 33 T CB 0.296 69.220 68.868 0.092 0.000 1.028 33 T HN 0.535 nan 8.240 nan 0.000 0.523 34 L N 1.050 122.330 121.223 0.096 0.000 2.217 34 L HA -0.007 4.339 4.340 0.009 0.000 0.211 34 L C 3.302 180.163 176.870 -0.015 0.000 1.107 34 L CA 1.124 55.973 54.840 0.016 0.000 0.783 34 L CB -0.649 41.408 42.059 -0.005 0.000 0.919 34 L HN 0.870 nan 8.230 nan 0.000 0.442 35 A N 0.262 123.120 122.820 0.063 0.000 1.948 35 A HA -0.311 4.015 4.320 0.009 0.000 0.220 35 A C 1.943 179.537 177.584 0.018 0.000 1.177 35 A CA 2.379 54.451 52.037 0.057 0.000 0.636 35 A CB -0.609 18.445 19.000 0.089 0.000 0.815 35 A HN 0.389 nan 8.150 nan 0.000 0.449 36 D N -0.487 119.922 120.400 0.016 0.000 2.117 36 D HA -0.059 4.587 4.640 0.009 0.000 0.198 36 D C 1.662 177.937 176.300 -0.042 0.000 0.982 36 D CA 1.100 55.099 54.000 -0.001 0.000 0.828 36 D CB -0.177 40.633 40.800 0.017 0.000 0.967 36 D HN 0.472 nan 8.370 nan 0.000 0.464 37 I N 0.151 120.676 120.570 -0.076 0.000 2.756 37 I HA -0.156 4.019 4.170 0.009 0.000 0.262 37 I C 2.176 178.232 176.117 -0.102 0.000 1.225 37 I CA 0.500 61.718 61.300 -0.137 0.000 1.472 37 I CB -0.059 37.809 38.000 -0.220 0.000 1.094 37 I HN 0.028 nan 8.210 nan 0.000 0.454 38 A N 0.897 123.674 122.820 -0.071 0.000 1.840 38 A HA -0.177 4.149 4.320 0.009 0.000 0.214 38 A C 2.487 180.051 177.584 -0.033 0.000 1.198 38 A CA 1.846 53.853 52.037 -0.050 0.000 0.608 38 A CB -1.093 17.886 19.000 -0.034 0.000 0.839 38 A HN 0.365 nan 8.150 nan 0.000 0.443 39 E N -0.599 119.589 120.200 -0.021 0.000 2.097 39 E HA -0.025 4.331 4.350 0.009 0.000 0.196 39 E C 2.290 178.877 176.600 -0.022 0.000 1.000 39 E CA 2.481 58.873 56.400 -0.013 0.000 0.804 39 E CB -1.697 28.001 29.700 -0.004 0.000 0.740 39 E HN 1.284 nan 8.360 nan 0.000 0.454 40 L N 0.039 121.242 121.223 -0.034 0.000 2.141 40 L HA 0.554 4.899 4.340 0.009 0.000 0.209 40 L C 2.981 179.825 176.870 -0.043 0.000 1.094 40 L CA 2.431 57.248 54.840 -0.039 0.000 0.763 40 L CB -1.424 40.604 42.059 -0.052 0.000 0.908 40 L HN 0.729 nan 8.230 nan 0.000 0.437 41 A N -1.666 121.124 122.820 -0.050 0.000 2.067 41 A HA 0.354 4.679 4.320 0.009 0.000 0.217 41 A C 2.494 180.059 177.584 -0.033 0.000 1.156 41 A CA 1.506 53.514 52.037 -0.049 0.000 0.683 41 A CB -0.604 18.360 19.000 -0.059 0.000 0.808 41 A HN 2.093 nan 8.150 nan 0.000 0.455 42 G N -1.881 106.904 108.800 -0.025 0.000 2.268 42 G HA2 -0.268 3.698 3.960 0.009 0.000 0.240 42 G HA3 -0.268 3.698 3.960 0.009 0.000 0.240 42 G C 0.650 175.543 174.900 -0.011 0.000 1.010 42 G CA 0.354 45.444 45.100 -0.016 0.000 0.618 42 G HN 0.696 nan 8.290 nan 0.000 0.516 43 V N 1.496 121.403 119.914 -0.013 0.000 3.898 43 V HA 0.559 4.685 4.120 0.009 0.000 0.270 43 V C 1.432 177.527 176.094 0.003 0.000 0.952 43 V CA 1.033 63.331 62.300 -0.003 0.000 0.958 43 V CB 0.942 32.765 31.823 -0.001 0.000 1.230 43 V HN 1.123 nan 8.190 nan 0.000 0.425 44 T N -2.475 112.088 114.554 0.015 0.000 2.908 44 T HA 0.600 4.956 4.350 0.009 0.000 0.290 44 T C 0.806 175.527 174.700 0.035 0.000 1.034 44 T CA 0.002 62.118 62.100 0.028 0.000 1.010 44 T CB 1.810 70.698 68.868 0.033 0.000 1.068 44 T HN 0.784 nan 8.240 nan 0.000 0.481 45 R N 1.433 121.971 120.500 0.063 0.000 2.112 45 R HA 0.004 4.350 4.340 0.009 0.000 0.242 45 R C 2.679 179.078 176.300 0.165 0.000 1.137 45 R CA 2.824 58.982 56.100 0.097 0.000 0.944 45 R CB -2.136 28.314 30.300 0.250 0.000 0.857 45 R HN 1.094 nan 8.270 nan 0.000 0.435 46 G N 0.165 109.123 108.800 0.262 0.000 2.476 46 G HA2 -0.070 3.896 3.960 0.009 0.000 0.218 46 G HA3 -0.070 3.896 3.960 0.009 0.000 0.218 46 G C 2.034 177.093 174.900 0.266 0.000 1.164 46 G CA 1.929 47.221 45.100 0.321 0.000 0.768 46 G HN 1.007 nan 8.290 nan 0.000 0.560 47 A N 0.805 123.721 122.820 0.160 0.000 1.978 47 A HA 0.003 4.328 4.320 0.009 0.000 0.220 47 A C 2.373 180.131 177.584 0.290 0.000 1.170 47 A CA 1.491 53.654 52.037 0.209 0.000 0.636 47 A CB -0.365 18.720 19.000 0.141 0.000 0.810 47 A HN 0.499 nan 8.150 nan 0.000 0.448 48 I N -2.704 117.906 120.570 0.067 0.000 2.546 48 I HA -0.194 3.981 4.170 0.009 0.000 0.255 48 I C 2.124 178.260 176.117 0.031 0.000 1.163 48 I CA 1.104 62.405 61.300 0.003 0.000 1.457 48 I CB -0.507 37.329 38.000 -0.274 0.000 1.092 48 I HN 0.356 nan 8.210 nan 0.000 0.434 49 Y N -0.734 119.720 120.300 0.257 0.000 2.365 49 Y HA -0.129 4.425 4.550 0.006 0.000 0.293 49 Y C 2.382 178.390 175.900 0.179 0.000 1.119 49 Y CA 0.539 58.759 58.100 0.200 0.000 1.203 49 Y CB -0.326 38.224 38.460 0.151 0.000 1.026 49 Y HN 0.153 nan 8.280 nan 0.000 0.549 50 W N 0.345 121.725 121.300 0.135 0.000 2.374 50 W HA -0.194 4.471 4.660 0.008 0.000 0.288 50 W C 2.171 178.595 176.519 -0.157 0.000 1.218 50 W CA 1.949 59.277 57.345 -0.029 0.000 1.245 50 W CB -0.283 29.119 29.460 -0.098 0.000 1.126 50 W HN 0.106 nan 8.180 nan 0.000 0.545 51 H N -2.656 116.401 119.070 -0.022 0.000 2.451 51 H HA 0.183 4.744 4.556 0.009 0.000 0.294 51 H C -0.384 174.421 175.328 -0.871 0.000 1.028 51 H CA 0.969 56.748 56.048 -0.449 0.000 1.349 51 H CB -0.040 29.590 29.762 -0.221 0.000 1.444 51 H HN -0.108 nan 8.280 nan 0.000 0.538 52 F N 0.465 120.499 119.950 0.140 0.000 2.562 52 F HA 0.261 4.794 4.527 0.011 0.000 0.319 52 F C 1.003 176.881 175.800 0.130 0.000 1.154 52 F CA -0.881 57.174 58.000 0.091 0.000 0.931 52 F CB 1.431 40.473 39.000 0.070 0.000 1.198 52 F HN -0.197 nan 8.300 nan 0.000 0.444 53 N N 1.784 120.635 118.700 0.252 0.000 2.142 53 N HA -0.112 4.634 4.740 0.009 0.000 0.186 53 N C -0.074 175.599 175.510 0.271 0.000 1.023 53 N CA 1.161 54.347 53.050 0.226 0.000 0.852 53 N CB -0.220 38.340 38.487 0.122 0.000 0.998 53 N HN 0.742 nan 8.380 nan 0.000 0.424 54 N N -1.229 117.617 118.700 0.243 0.000 2.610 54 N HA 0.122 4.867 4.740 0.009 0.000 0.264 54 N C 0.201 175.817 175.510 0.178 0.000 1.348 54 N CA -0.781 52.392 53.050 0.204 0.000 0.819 54 N CB 1.551 40.122 38.487 0.140 0.000 1.521 54 N HN -0.223 nan 8.380 nan 0.000 0.497 55 K N -0.080 120.409 120.400 0.149 0.000 2.103 55 K HA -0.124 4.201 4.320 0.009 0.000 0.207 55 K C 1.422 178.075 176.600 0.087 0.000 1.048 55 K CA 1.715 58.082 56.287 0.133 0.000 0.930 55 K CB -0.603 31.988 32.500 0.150 0.000 0.716 55 K HN 0.589 nan 8.250 nan 0.000 0.444 56 A N 1.232 124.093 122.820 0.068 0.000 2.076 56 A HA -0.197 4.128 4.320 0.009 0.000 0.220 56 A C 2.007 179.631 177.584 0.066 0.000 1.160 56 A CA 1.672 53.736 52.037 0.045 0.000 0.653 56 A CB -0.478 18.544 19.000 0.036 0.000 0.801 56 A HN 0.628 nan 8.150 nan 0.000 0.455 57 E N -0.812 119.455 120.200 0.110 0.000 2.076 57 E HA -0.126 4.229 4.350 0.009 0.000 0.190 57 E C 1.855 178.528 176.600 0.122 0.000 0.979 57 E CA 0.809 57.313 56.400 0.174 0.000 0.807 57 E CB -0.111 29.767 29.700 0.296 0.000 0.761 57 E HN 0.430 nan 8.360 nan 0.000 0.454 58 L N 0.806 121.993 121.223 -0.059 0.000 1.994 58 L HA -0.169 4.177 4.340 0.009 0.000 0.208 58 L C 2.409 179.229 176.870 -0.082 0.000 1.071 58 L CA 1.388 55.997 54.840 -0.385 0.000 0.745 58 L CB -0.893 40.967 42.059 -0.332 0.000 0.892 58 L HN 0.012 nan 8.230 nan 0.000 0.431 59 V N -0.357 119.591 119.914 0.057 0.000 2.282 59 V HA -0.374 3.751 4.120 0.009 0.000 0.249 59 V C 2.588 178.705 176.094 0.039 0.000 1.057 59 V CA 2.006 64.339 62.300 0.055 0.000 1.032 59 V CB -0.892 30.900 31.823 -0.050 0.000 0.645 59 V HN 0.601 nan 8.190 nan 0.000 0.447 60 Q N 0.772 120.599 119.800 0.046 0.000 2.096 60 Q HA -0.173 4.173 4.340 0.009 0.000 0.204 60 Q C 2.115 178.161 176.000 0.078 0.000 0.982 60 Q CA 2.331 58.173 55.803 0.066 0.000 0.850 60 Q CB -0.647 28.140 28.738 0.081 0.000 0.901 60 Q HN 0.589 nan 8.270 nan 0.000 0.422 61 A N 0.366 123.239 122.820 0.088 0.000 1.908 61 A HA -0.165 4.160 4.320 0.009 0.000 0.218 61 A C 2.127 179.742 177.584 0.051 0.000 1.181 61 A CA 1.569 53.669 52.037 0.106 0.000 0.627 61 A CB -0.804 18.286 19.000 0.150 0.000 0.818 61 A HN 0.478 nan 8.150 nan 0.000 0.445 62 L N -0.874 120.365 121.223 0.027 0.000 1.976 62 L HA -0.221 4.124 4.340 0.009 0.000 0.209 62 L C 3.221 180.091 176.870 0.001 0.000 1.071 62 L CA 1.470 56.325 54.840 0.025 0.000 0.746 62 L CB -1.061 41.038 42.059 0.068 0.000 0.890 62 L HN 0.479 nan 8.230 nan 0.000 0.432 63 L N -0.960 120.266 121.223 0.006 0.000 2.081 63 L HA -0.312 4.033 4.340 0.009 0.000 0.212 63 L C 2.049 178.847 176.870 -0.121 0.000 1.080 63 L CA 2.894 57.715 54.840 -0.031 0.000 0.754 63 L CB -1.651 40.426 42.059 0.031 0.000 0.893 63 L HN 0.261 nan 8.230 nan 0.000 0.433 64 D N -0.446 119.943 120.400 -0.018 0.000 2.117 64 D HA -0.144 4.501 4.640 0.009 0.000 0.198 64 D C 2.531 178.796 176.300 -0.059 0.000 0.982 64 D CA 1.757 55.775 54.000 0.030 0.000 0.828 64 D CB -0.018 40.847 40.800 0.108 0.000 0.967 64 D HN 0.744 nan 8.370 nan 0.000 0.464 65 S N 0.066 115.737 115.700 -0.047 0.000 2.441 65 S HA -0.183 4.292 4.470 0.009 0.000 0.242 65 S C 1.950 176.482 174.600 -0.112 0.000 1.018 65 S CA 0.684 58.853 58.200 -0.051 0.000 0.988 65 S CB -0.653 62.532 63.200 -0.026 0.000 0.778 65 S HN 0.300 nan 8.310 nan 0.000 0.498 66 L N 0.456 121.541 121.223 -0.231 0.000 2.376 66 L HA 0.012 4.357 4.340 0.009 0.000 0.219 66 L C 2.270 179.037 176.870 -0.172 0.000 1.133 66 L CA 0.883 55.586 54.840 -0.228 0.000 0.816 66 L CB -0.605 41.296 42.059 -0.264 0.000 0.933 66 L HN 0.424 nan 8.230 nan 0.000 0.449 67 H N -0.649 118.458 119.070 0.061 0.000 2.562 67 H HA 0.082 4.643 4.556 0.010 0.000 0.267 67 H C 2.320 177.664 175.328 0.026 0.000 0.959 67 H CA 1.024 57.122 56.048 0.084 0.000 1.204 67 H CB -0.060 29.750 29.762 0.079 0.000 1.430 67 H HN 0.416 nan 8.280 nan 0.000 0.545 68 E N 1.478 121.707 120.200 0.049 0.000 2.051 68 E HA -0.151 4.204 4.350 0.009 0.000 0.192 68 E C 2.236 178.798 176.600 -0.063 0.000 0.991 68 E CA 1.851 58.256 56.400 0.007 0.000 0.799 68 E CB -1.292 28.402 29.700 -0.010 0.000 0.748 68 E HN 0.442 nan 8.360 nan 0.000 0.449 69 T N -0.152 114.273 114.554 -0.215 0.000 2.929 69 T HA -0.106 4.250 4.350 0.009 0.000 0.271 69 T C 1.296 175.815 174.700 -0.301 0.000 1.085 69 T CA 1.198 63.105 62.100 -0.322 0.000 1.125 69 T CB -0.228 68.334 68.868 -0.510 0.000 0.874 69 T HN 0.625 nan 8.240 nan 0.000 0.494 70 H N -0.029 119.079 119.070 0.065 0.000 2.705 70 H HA 0.215 4.776 4.556 0.009 0.000 0.269 70 H C 1.871 177.245 175.328 0.076 0.000 0.998 70 H CA -0.307 55.781 56.048 0.065 0.000 1.193 70 H CB -0.058 29.737 29.762 0.054 0.000 1.485 70 H HN 0.287 nan 8.280 nan 0.000 0.521 71 D N 1.544 122.039 120.400 0.158 0.000 2.126 71 D HA -0.243 4.403 4.640 0.009 0.000 0.190 71 D C 2.006 178.378 176.300 0.120 0.000 1.001 71 D CA 1.600 55.675 54.000 0.125 0.000 0.841 71 D CB 0.031 40.890 40.800 0.099 0.000 0.949 71 D HN 0.432 nan 8.370 nan 0.000 0.446 72 H N 0.479 119.578 119.070 0.049 0.000 2.252 72 H HA -0.140 4.421 4.556 0.009 0.000 0.292 72 H C 2.401 177.751 175.328 0.038 0.000 1.082 72 H CA 2.322 58.392 56.048 0.037 0.000 1.229 72 H CB -0.709 29.072 29.762 0.031 0.000 1.353 72 H HN 0.149 nan 8.280 nan 0.000 0.488 73 L N -0.325 120.849 121.223 -0.081 0.000 2.141 73 L HA -0.102 4.244 4.340 0.009 0.000 0.209 73 L C 2.903 179.715 176.870 -0.096 0.000 1.094 73 L CA 0.777 55.531 54.840 -0.144 0.000 0.763 73 L CB -0.660 41.407 42.059 0.014 0.000 0.908 73 L HN 0.499 nan 8.230 nan 0.000 0.437 74 A N 0.687 123.491 122.820 -0.026 0.000 1.877 74 A HA -0.253 4.073 4.320 0.009 0.000 0.216 74 A C 2.733 180.290 177.584 -0.045 0.000 1.186 74 A CA 2.371 54.397 52.037 -0.019 0.000 0.620 74 A CB -0.789 18.225 19.000 0.023 0.000 0.822 74 A HN 0.381 nan 8.150 nan 0.000 0.443 75 R N -0.754 119.715 120.500 -0.053 0.000 2.075 75 R HA 0.208 4.554 4.340 0.009 0.000 0.232 75 R C 2.574 178.826 176.300 -0.081 0.000 1.126 75 R CA 2.108 58.176 56.100 -0.053 0.000 0.963 75 R CB -1.716 28.566 30.300 -0.029 0.000 0.858 75 R HN 0.930 nan 8.270 nan 0.000 0.435 76 A N 1.563 124.295 122.820 -0.147 0.000 1.883 76 A HA -0.189 4.137 4.320 0.009 0.000 0.217 76 A C 2.646 180.176 177.584 -0.091 0.000 1.186 76 A CA 2.599 54.547 52.037 -0.148 0.000 0.624 76 A CB -0.795 18.049 19.000 -0.260 0.000 0.822 76 A HN 0.893 nan 8.150 nan 0.000 0.444 77 S N -0.189 115.461 115.700 -0.083 0.000 2.419 77 S HA -0.185 4.291 4.470 0.009 0.000 0.235 77 S C 1.459 176.033 174.600 -0.044 0.000 1.019 77 S CA 1.620 59.787 58.200 -0.055 0.000 0.982 77 S CB -0.350 62.821 63.200 -0.048 0.000 0.789 77 S HN 0.716 nan 8.310 nan 0.000 0.490 78 E N 0.851 121.024 120.200 -0.045 0.000 2.389 78 E HA 0.236 4.592 4.350 0.009 0.000 0.199 78 E C 0.441 177.021 176.600 -0.033 0.000 0.978 78 E CA -0.100 56.277 56.400 -0.038 0.000 0.912 78 E CB 0.305 29.982 29.700 -0.038 0.000 0.907 78 E HN 0.385 nan 8.360 nan 0.000 0.494 79 S N 1.158 116.838 115.700 -0.034 0.000 2.552 79 S HA -0.084 4.391 4.470 0.009 0.000 0.289 79 S C 0.936 175.522 174.600 -0.023 0.000 1.304 79 S CA 0.042 58.226 58.200 -0.027 0.000 1.063 79 S CB 0.756 63.939 63.200 -0.027 0.000 0.848 79 S HN 0.212 nan 8.310 nan 0.000 0.499 80 E N 2.236 122.425 120.200 -0.019 0.000 2.427 80 E HA -0.062 4.293 4.350 0.009 0.000 0.196 80 E C 0.634 177.226 176.600 -0.013 0.000 1.028 80 E CA 0.652 57.042 56.400 -0.016 0.000 0.864 80 E CB 0.159 29.851 29.700 -0.014 0.000 0.813 80 E HN 0.681 nan 8.360 nan 0.000 0.514 81 D N 0.564 120.956 120.400 -0.013 0.000 2.349 81 D HA -0.076 4.569 4.640 0.009 0.000 0.215 81 D C 0.195 176.488 176.300 -0.011 0.000 1.016 81 D CA 0.280 54.274 54.000 -0.010 0.000 0.870 81 D CB 0.188 40.983 40.800 -0.007 0.000 0.917 81 D HN 0.103 nan 8.370 nan 0.000 0.524 82 E N 0.705 120.896 120.200 -0.016 0.000 2.344 82 E HA 0.125 4.480 4.350 0.009 0.000 0.270 82 E C 1.027 177.620 176.600 -0.013 0.000 1.021 82 E CA -0.098 56.291 56.400 -0.018 0.000 0.887 82 E CB 1.306 30.989 29.700 -0.028 0.000 0.997 82 E HN 0.037 nan 8.360 nan 0.000 0.429 83 V N 3.357 123.266 119.914 -0.009 0.000 2.548 83 V HA -0.062 4.064 4.120 0.009 0.000 0.249 83 V C 1.060 177.150 176.094 -0.006 0.000 1.055 83 V CA 2.273 64.570 62.300 -0.006 0.000 1.065 83 V CB -0.152 31.670 31.823 -0.002 0.000 0.681 83 V HN 0.661 nan 8.190 nan 0.000 0.462 84 D N -1.370 119.025 120.400 -0.008 0.000 2.613 84 D HA 0.303 4.949 4.640 0.009 0.000 0.312 84 D C -1.980 174.313 176.300 -0.012 0.000 1.202 84 D CA -1.596 52.399 54.000 -0.007 0.000 0.825 84 D CB 1.214 42.013 40.800 -0.003 0.000 1.113 84 D HN 0.243 nan 8.370 nan 0.000 0.502 85 P HA -0.077 nan 4.420 nan 0.000 0.218 85 P C 1.689 178.980 177.300 -0.016 0.000 1.152 85 P CA 0.048 63.136 63.100 -0.020 0.000 0.826 85 P CB 0.475 32.162 31.700 -0.021 0.000 0.790 86 L N 0.389 121.606 121.223 -0.011 0.000 2.127 86 L HA -0.042 4.304 4.340 0.009 0.000 0.211 86 L C 2.316 179.184 176.870 -0.003 0.000 1.089 86 L CA 2.101 56.938 54.840 -0.006 0.000 0.757 86 L CB -1.726 40.331 42.059 -0.004 0.000 0.899 86 L HN -0.022 nan 8.230 nan 0.000 0.434 87 G N -1.537 107.261 108.800 -0.004 0.000 2.421 87 G HA2 -0.272 3.693 3.960 0.009 0.000 0.216 87 G HA3 -0.272 3.693 3.960 0.009 0.000 0.216 87 G C 1.587 176.486 174.900 -0.002 0.000 1.171 87 G CA 1.007 46.108 45.100 0.000 0.000 0.775 87 G HN 0.524 nan 8.290 nan 0.000 0.543 88 C N 0.019 119.311 119.300 -0.014 0.000 2.435 88 C HA 0.169 4.635 4.460 0.009 0.000 0.279 88 C C 2.755 177.732 174.990 -0.022 0.000 1.321 88 C CA 0.841 59.845 59.018 -0.024 0.000 1.752 88 C CB -0.769 26.941 27.740 -0.051 0.000 1.959 88 C HN 0.508 nan 8.230 nan 0.000 0.500 89 M N 0.272 119.861 119.600 -0.019 0.000 2.175 89 M HA -0.119 4.367 4.480 0.009 0.000 0.264 89 M C 2.575 178.869 176.300 -0.009 0.000 1.063 89 M CA 1.359 56.648 55.300 -0.018 0.000 1.119 89 M CB -0.345 32.249 32.600 -0.011 0.000 1.377 89 M HN 0.339 nan 8.290 nan 0.000 0.415 90 R N 0.125 120.628 120.500 0.005 0.000 2.075 90 R HA -0.141 4.205 4.340 0.009 0.000 0.232 90 R C 2.023 178.336 176.300 0.023 0.000 1.126 90 R CA 1.480 57.594 56.100 0.023 0.000 0.963 90 R CB -0.021 30.295 30.300 0.027 0.000 0.858 90 R HN 0.284 nan 8.270 nan 0.000 0.435 91 K N 0.436 120.846 120.400 0.016 0.000 2.097 91 K HA -0.119 4.207 4.320 0.009 0.000 0.205 91 K C 2.144 178.747 176.600 0.005 0.000 1.050 91 K CA 0.981 57.283 56.287 0.023 0.000 0.938 91 K CB -0.140 32.380 32.500 0.034 0.000 0.718 91 K HN 0.195 nan 8.250 nan 0.000 0.442 92 L N 1.268 122.478 121.223 -0.023 0.000 2.042 92 L HA -0.214 4.131 4.340 0.009 0.000 0.210 92 L C 2.025 178.791 176.870 -0.174 0.000 1.076 92 L CA 1.319 56.110 54.840 -0.081 0.000 0.749 92 L CB -0.092 41.913 42.059 -0.089 0.000 0.893 92 L HN 0.159 nan 8.230 nan 0.000 0.432 93 L N -1.455 119.689 121.223 -0.132 0.000 2.156 93 L HA -0.188 4.158 4.340 0.009 0.000 0.208 93 L C 2.315 179.094 176.870 -0.152 0.000 1.095 93 L CA 0.225 54.932 54.840 -0.223 0.000 0.770 93 L CB -0.394 41.619 42.059 -0.076 0.000 0.914 93 L HN 0.261 nan 8.230 nan 0.000 0.439 94 L N -0.213 121.016 121.223 0.010 0.000 2.093 94 L HA -0.213 4.133 4.340 0.009 0.000 0.208 94 L C 2.532 179.430 176.870 0.047 0.000 1.085 94 L CA 1.690 56.585 54.840 0.091 0.000 0.755 94 L CB -0.836 41.271 42.059 0.079 0.000 0.904 94 L HN 0.324 nan 8.230 nan 0.000 0.435 95 Q N -1.378 118.420 119.800 -0.004 0.000 2.123 95 Q HA -0.123 4.223 4.340 0.009 0.000 0.199 95 Q C 2.180 178.190 176.000 0.017 0.000 0.966 95 Q CA 1.274 57.105 55.803 0.047 0.000 0.845 95 Q CB 0.197 29.008 28.738 0.123 0.000 0.907 95 Q HN 0.335 nan 8.270 nan 0.000 0.439 96 V N 0.493 120.250 119.914 -0.263 0.000 2.295 96 V HA -0.255 3.870 4.120 0.009 0.000 0.246 96 V C 1.941 177.888 176.094 -0.245 0.000 1.049 96 V CA 1.744 63.804 62.300 -0.400 0.000 1.024 96 V CB -0.650 30.745 31.823 -0.714 0.000 0.648 96 V HN 0.323 nan 8.190 nan 0.000 0.447 97 F N 0.837 120.715 119.950 -0.121 0.000 2.084 97 F HA -0.100 4.432 4.527 0.009 0.000 0.296 97 F C 2.449 178.142 175.800 -0.178 0.000 1.111 97 F CA 1.189 59.077 58.000 -0.187 0.000 1.224 97 F CB -1.231 37.665 39.000 -0.174 0.000 0.991 97 F HN 0.165 nan 8.300 nan 0.000 0.471 98 N N 0.405 119.156 118.700 0.085 0.000 2.036 98 N HA -0.249 4.497 4.740 0.009 0.000 0.195 98 N C 1.975 177.497 175.510 0.020 0.000 1.037 98 N CA 1.634 54.705 53.050 0.035 0.000 0.855 98 N CB -0.675 37.843 38.487 0.050 0.000 1.033 98 N HN 0.425 nan 8.380 nan 0.000 0.423 99 E N 0.953 121.183 120.200 0.049 0.000 2.160 99 E HA -0.124 4.231 4.350 0.009 0.000 0.195 99 E C 2.135 178.755 176.600 0.035 0.000 0.991 99 E CA 0.427 56.860 56.400 0.054 0.000 0.810 99 E CB -0.023 29.740 29.700 0.105 0.000 0.742 99 E HN 0.286 nan 8.360 nan 0.000 0.466 100 L N 0.271 121.495 121.223 0.002 0.000 2.056 100 L HA -0.159 4.187 4.340 0.009 0.000 0.207 100 L C 2.319 179.155 176.870 -0.056 0.000 1.078 100 L CA 0.938 55.762 54.840 -0.025 0.000 0.749 100 L CB -0.056 41.929 42.059 -0.122 0.000 0.901 100 L HN 0.133 nan 8.230 nan 0.000 0.433 101 V N -0.157 119.668 119.914 -0.147 0.000 2.346 101 V HA -0.239 3.887 4.120 0.009 0.000 0.244 101 V C 2.315 178.451 176.094 0.069 0.000 1.037 101 V CA 1.252 63.508 62.300 -0.073 0.000 1.029 101 V CB -0.244 31.484 31.823 -0.158 0.000 0.663 101 V HN 0.331 nan 8.190 nan 0.000 0.454 102 L N -0.148 121.098 121.223 0.038 0.000 2.044 102 L HA 0.012 4.358 4.340 0.009 0.000 0.205 102 L C 1.146 178.046 176.870 0.050 0.000 1.075 102 L CA 1.073 55.940 54.840 0.046 0.000 0.747 102 L CB -0.342 41.735 42.059 0.031 0.000 0.903 102 L HN 0.318 nan 8.230 nan 0.000 0.435 103 D N 0.466 120.894 120.400 0.047 0.000 2.393 103 D HA 0.252 4.898 4.640 0.009 0.000 0.232 103 D C 0.912 177.241 176.300 0.049 0.000 1.192 103 D CA 0.174 54.197 54.000 0.037 0.000 0.882 103 D CB 1.663 42.478 40.800 0.025 0.000 1.038 103 D HN 0.143 nan 8.370 nan 0.000 0.499 104 A N 4.658 127.499 122.820 0.035 0.000 1.978 104 A HA -0.213 4.112 4.320 0.009 0.000 0.220 104 A C 2.108 179.696 177.584 0.007 0.000 1.170 104 A CA 1.559 53.610 52.037 0.024 0.000 0.636 104 A CB -0.295 18.697 19.000 -0.013 0.000 0.810 104 A HN 0.574 nan 8.150 nan 0.000 0.448 105 R N -0.484 120.017 120.500 0.000 0.000 2.070 105 R HA -0.102 4.243 4.340 0.009 0.000 0.233 105 R C 2.178 178.495 176.300 0.028 0.000 1.137 105 R CA 2.485 58.583 56.100 -0.004 0.000 0.945 105 R CB -0.988 29.306 30.300 -0.010 0.000 0.845 105 R HN 0.448 nan 8.270 nan 0.000 0.430 106 T N 0.614 115.194 114.554 0.042 0.000 2.777 106 T HA -0.120 4.235 4.350 0.009 0.000 0.266 106 T C 1.727 176.495 174.700 0.114 0.000 1.040 106 T CA 1.332 63.470 62.100 0.064 0.000 1.141 106 T CB -0.289 68.615 68.868 0.060 0.000 0.868 106 T HN 0.276 nan 8.240 nan 0.000 0.444 107 R N 1.101 121.688 120.500 0.144 0.000 2.105 107 R HA -0.075 4.271 4.340 0.009 0.000 0.239 107 R C 2.441 178.865 176.300 0.207 0.000 1.135 107 R CA 1.302 57.535 56.100 0.223 0.000 0.967 107 R CB -0.094 30.367 30.300 0.268 0.000 0.861 107 R HN 0.361 nan 8.270 nan 0.000 0.442 108 R N -0.082 120.506 120.500 0.148 0.000 2.073 108 R HA -0.035 4.311 4.340 0.009 0.000 0.229 108 R C 2.293 178.744 176.300 0.250 0.000 1.120 108 R CA 1.006 57.234 56.100 0.214 0.000 0.967 108 R CB -0.200 30.087 30.300 -0.022 0.000 0.862 108 R HN 0.203 nan 8.270 nan 0.000 0.436 109 I N 1.498 122.159 120.570 0.152 0.000 2.286 109 I HA -0.215 3.961 4.170 0.009 0.000 0.248 109 I C 1.501 177.690 176.117 0.120 0.000 1.115 109 I CA 1.440 62.815 61.300 0.125 0.000 1.392 109 I CB -1.322 36.719 38.000 0.069 0.000 1.065 109 I HN 0.152 nan 8.210 nan 0.000 0.418 110 N N 0.620 119.411 118.700 0.152 0.000 2.166 110 N HA -0.226 4.519 4.740 0.009 0.000 0.186 110 N C 1.819 177.454 175.510 0.207 0.000 1.019 110 N CA 1.099 54.275 53.050 0.210 0.000 0.856 110 N CB -0.052 38.580 38.487 0.241 0.000 0.993 110 N HN 0.313 nan 8.380 nan 0.000 0.426 111 E N 0.877 121.188 120.200 0.185 0.000 2.106 111 E HA -0.066 4.289 4.350 0.009 0.000 0.192 111 E C 1.638 178.261 176.600 0.039 0.000 0.984 111 E CA 0.963 57.436 56.400 0.123 0.000 0.806 111 E CB -0.172 29.662 29.700 0.223 0.000 0.750 111 E HN 0.355 nan 8.360 nan 0.000 0.458 112 I N 0.167 120.787 120.570 0.084 0.000 2.142 112 I HA -0.260 3.915 4.170 0.009 0.000 0.240 112 I C 2.268 178.346 176.117 -0.064 0.000 1.078 112 I CA 0.706 62.020 61.300 0.023 0.000 1.343 112 I CB -0.294 37.770 38.000 0.107 0.000 1.046 112 I HN 0.235 nan 8.210 nan 0.000 0.405 113 L N 0.267 121.448 121.223 -0.070 0.000 2.012 113 L HA -0.269 4.076 4.340 0.009 0.000 0.210 113 L C 2.685 179.357 176.870 -0.331 0.000 1.073 113 L CA 2.134 56.860 54.840 -0.190 0.000 0.748 113 L CB -1.334 40.589 42.059 -0.227 0.000 0.891 113 L HN 0.440 nan 8.230 nan 0.000 0.431 114 H N -2.012 116.924 119.070 -0.224 0.000 2.431 114 H HA 0.040 4.601 4.556 0.009 0.000 0.295 114 H C 1.179 176.253 175.328 -0.423 0.000 1.038 114 H CA 0.972 56.783 56.048 -0.395 0.000 1.360 114 H CB 0.481 29.870 29.762 -0.622 0.000 1.433 114 H HN 0.448 nan 8.280 nan 0.000 0.536 115 H N -0.318 118.752 119.070 0.000 0.000 3.058 115 H HA 0.285 4.846 4.556 0.008 0.000 0.266 115 H C 0.356 175.611 175.328 -0.121 0.000 1.135 115 H CA -0.024 55.982 56.048 -0.070 0.000 1.174 115 H CB 1.099 30.815 29.762 -0.076 0.000 1.581 115 H HN 0.227 nan 8.280 nan 0.000 0.553 116 K N 0.412 120.780 120.400 -0.054 0.000 2.860 116 K HA 0.269 4.595 4.320 0.009 0.000 0.204 116 K C -0.572 175.938 176.600 -0.149 0.000 1.127 116 K CA -0.018 56.211 56.287 -0.097 0.000 1.050 116 K CB 0.823 33.258 32.500 -0.108 0.000 0.745 116 K HN 0.004 nan 8.250 nan 0.000 0.459 117 C N 2.073 121.266 119.300 -0.178 0.000 3.384 117 C HA 0.210 4.676 4.460 0.009 0.000 0.294 117 C C -0.575 174.260 174.990 -0.257 0.000 1.062 117 C CA -0.523 58.368 59.018 -0.212 0.000 1.325 117 C CB -0.400 27.217 27.740 -0.206 0.000 1.793 117 C HN 0.470 nan 8.230 nan 0.000 0.563 118 E N 2.580 122.668 120.200 -0.186 0.000 2.392 118 E HA 0.145 4.500 4.350 0.009 0.000 0.264 118 E C -0.591 176.008 176.600 -0.000 0.000 1.024 118 E CA 0.313 56.611 56.400 -0.170 0.000 0.903 118 E CB 0.735 30.387 29.700 -0.080 0.000 0.963 118 E HN 0.675 nan 8.360 nan 0.000 0.432 119 F N 2.495 122.421 119.950 -0.041 0.000 2.406 119 F HA 0.114 4.646 4.527 0.009 0.000 0.358 119 F C 0.803 176.587 175.800 -0.026 0.000 1.161 119 F CA -0.776 57.203 58.000 -0.035 0.000 1.185 119 F CB 0.441 39.425 39.000 -0.026 0.000 1.421 119 F HN 0.296 nan 8.300 nan 0.000 0.576 120 T N -1.779 112.864 114.554 0.149 0.000 2.794 120 T HA 0.168 4.523 4.350 0.009 0.000 0.280 120 T C 0.770 175.502 174.700 0.053 0.000 0.987 120 T CA -0.902 61.245 62.100 0.079 0.000 0.993 120 T CB 1.650 70.544 68.868 0.044 0.000 0.939 120 T HN 0.309 nan 8.240 nan 0.000 0.449 121 D N 1.613 122.035 120.400 0.037 0.000 2.244 121 D HA -0.161 4.485 4.640 0.009 0.000 0.197 121 D C 1.437 177.746 176.300 0.014 0.000 1.006 121 D CA 1.333 55.344 54.000 0.017 0.000 0.888 121 D CB -0.079 40.729 40.800 0.013 0.000 0.912 121 D HN 0.714 nan 8.370 nan 0.000 0.452 122 D N -1.121 119.290 120.400 0.019 0.000 2.182 122 D HA -0.072 4.574 4.640 0.009 0.000 0.201 122 D C 0.816 177.127 176.300 0.019 0.000 0.986 122 D CA 0.718 54.729 54.000 0.018 0.000 0.847 122 D CB 0.112 40.924 40.800 0.020 0.000 0.942 122 D HN 0.226 nan 8.370 nan 0.000 0.467 123 M N 0.111 119.724 119.600 0.022 0.000 3.062 123 M HA 0.075 4.561 4.480 0.009 0.000 0.270 123 M C 0.953 177.257 176.300 0.007 0.000 1.270 123 M CA -0.284 55.028 55.300 0.020 0.000 0.702 123 M CB 0.946 33.561 32.600 0.025 0.000 1.398 123 M HN 0.035 nan 8.290 nan 0.000 0.490 124 C N 0.894 120.189 119.300 -0.008 0.000 2.398 124 C HA -0.170 4.295 4.460 0.009 0.000 0.282 124 C C 2.041 176.989 174.990 -0.070 0.000 1.275 124 C CA 1.607 60.602 59.018 -0.039 0.000 1.797 124 C CB -0.394 27.327 27.740 -0.032 0.000 1.991 124 C HN 0.676 nan 8.230 nan 0.000 0.505 125 E N -0.181 119.994 120.200 -0.043 0.000 2.285 125 E HA -0.085 4.271 4.350 0.009 0.000 0.194 125 E C 2.047 178.609 176.600 -0.063 0.000 0.997 125 E CA 0.706 57.078 56.400 -0.046 0.000 0.845 125 E CB 0.024 29.718 29.700 -0.011 0.000 0.782 125 E HN 0.638 nan 8.360 nan 0.000 0.491 126 I N 0.842 121.381 120.570 -0.051 0.000 2.179 126 I HA -0.272 3.904 4.170 0.009 0.000 0.242 126 I C 2.523 178.517 176.117 -0.205 0.000 1.088 126 I CA 1.360 62.641 61.300 -0.031 0.000 1.357 126 I CB -0.994 37.064 38.000 0.096 0.000 1.051 126 I HN 0.108 nan 8.210 nan 0.000 0.409 127 R N 0.890 121.098 120.500 -0.486 0.000 2.066 127 R HA -0.164 4.182 4.340 0.009 0.000 0.232 127 R C 2.372 178.377 176.300 -0.491 0.000 1.131 127 R CA 1.276 56.781 56.100 -0.992 0.000 0.955 127 R CB -0.044 29.664 30.300 -0.986 0.000 0.851 127 R HN 0.452 nan 8.270 nan 0.000 0.432 128 Q N 0.073 119.704 119.800 -0.281 0.000 2.045 128 Q HA -0.282 4.063 4.340 0.009 0.000 0.206 128 Q C 2.222 178.147 176.000 -0.125 0.000 0.991 128 Q CA 1.964 57.667 55.803 -0.166 0.000 0.851 128 Q CB -0.212 28.461 28.738 -0.108 0.000 0.911 128 Q HN 0.333 nan 8.270 nan 0.000 0.418 129 Q N 0.490 120.231 119.800 -0.099 0.000 2.112 129 Q HA -0.215 4.130 4.340 0.009 0.000 0.206 129 Q C 2.017 177.993 176.000 -0.039 0.000 0.987 129 Q CA 1.838 57.613 55.803 -0.045 0.000 0.858 129 Q CB -0.081 28.646 28.738 -0.017 0.000 0.905 129 Q HN 0.141 nan 8.270 nan 0.000 0.420 130 R N -0.359 120.093 120.500 -0.080 0.000 2.090 130 R HA -0.059 4.286 4.340 0.009 0.000 0.228 130 R C 2.008 178.282 176.300 -0.044 0.000 1.110 130 R CA 1.490 57.574 56.100 -0.027 0.000 0.973 130 R CB -0.055 30.256 30.300 0.018 0.000 0.869 130 R HN 0.311 nan 8.270 nan 0.000 0.440 131 Q N -0.603 119.130 119.800 -0.111 0.000 2.020 131 Q HA -0.140 4.205 4.340 0.009 0.000 0.202 131 Q C 2.181 178.134 176.000 -0.079 0.000 0.982 131 Q CA 2.050 57.791 55.803 -0.103 0.000 0.838 131 Q CB -0.189 28.473 28.738 -0.127 0.000 0.899 131 Q HN 0.292 nan 8.270 nan 0.000 0.423 132 S N 0.037 115.699 115.700 -0.065 0.000 2.368 132 S HA -0.288 4.188 4.470 0.009 0.000 0.226 132 S C 1.930 176.511 174.600 -0.032 0.000 1.044 132 S CA 1.390 59.563 58.200 -0.045 0.000 1.062 132 S CB -0.381 62.801 63.200 -0.031 0.000 0.931 132 S HN 0.542 nan 8.310 nan 0.000 0.440 133 A N 0.257 123.072 122.820 -0.008 0.000 1.933 133 A HA -0.047 4.279 4.320 0.009 0.000 0.218 133 A C 2.256 179.838 177.584 -0.003 0.000 1.175 133 A CA 1.669 53.716 52.037 0.017 0.000 0.628 133 A CB -0.654 18.399 19.000 0.089 0.000 0.814 133 A HN 0.418 nan 8.150 nan 0.000 0.444 134 V N -0.215 119.676 119.914 -0.039 0.000 2.591 134 V HA -0.159 3.966 4.120 0.009 0.000 0.249 134 V C 2.469 178.458 176.094 -0.175 0.000 1.053 134 V CA 1.494 63.703 62.300 -0.151 0.000 1.068 134 V CB -0.640 31.041 31.823 -0.236 0.000 0.689 134 V HN 0.544 nan 8.190 nan 0.000 0.462 135 L N -0.273 120.882 121.223 -0.115 0.000 2.017 135 L HA -0.178 4.168 4.340 0.009 0.000 0.208 135 L C 2.295 179.165 176.870 0.000 0.000 1.073 135 L CA 1.686 56.486 54.840 -0.066 0.000 0.745 135 L CB -0.664 41.354 42.059 -0.068 0.000 0.894 135 L HN 0.305 nan 8.230 nan 0.000 0.432 136 D N -0.598 119.786 120.400 -0.026 0.000 2.108 136 D HA -0.257 4.388 4.640 0.009 0.000 0.190 136 D C 2.236 178.518 176.300 -0.030 0.000 0.995 136 D CA 1.629 55.610 54.000 -0.032 0.000 0.834 136 D CB -0.508 40.256 40.800 -0.059 0.000 0.967 136 D HN 0.340 nan 8.370 nan 0.000 0.446 137 C N 0.232 119.512 119.300 -0.033 0.000 2.396 137 C HA -0.235 4.231 4.460 0.009 0.000 0.277 137 C C 2.632 177.631 174.990 0.016 0.000 1.231 137 C CA 1.678 60.696 59.018 -0.001 0.000 1.775 137 C CB -1.335 26.453 27.740 0.080 0.000 2.036 137 C HN 0.450 nan 8.230 nan 0.000 0.484 138 H N 0.615 119.620 119.070 -0.107 0.000 2.321 138 H HA -0.106 4.456 4.556 0.009 0.000 0.300 138 H C 2.336 177.630 175.328 -0.057 0.000 1.087 138 H CA 2.372 58.356 56.048 -0.107 0.000 1.319 138 H CB -0.336 29.328 29.762 -0.163 0.000 1.379 138 H HN 0.464 nan 8.280 nan 0.000 0.501 139 K N -0.382 119.980 120.400 -0.063 0.000 2.001 139 K HA -0.172 4.154 4.320 0.009 0.000 0.214 139 K C 2.397 178.923 176.600 -0.122 0.000 1.050 139 K CA 1.544 57.774 56.287 -0.095 0.000 0.934 139 K CB -0.737 31.744 32.500 -0.030 0.000 0.718 139 K HN 0.484 nan 8.250 nan 0.000 0.443 140 G N 1.530 110.280 108.800 -0.083 0.000 2.514 140 G HA2 -0.281 3.685 3.960 0.009 0.000 0.217 140 G HA3 -0.281 3.685 3.960 0.009 0.000 0.217 140 G C 1.516 176.370 174.900 -0.078 0.000 1.198 140 G CA 1.441 46.501 45.100 -0.068 0.000 0.780 140 G HN 0.325 nan 8.290 nan 0.000 0.565 141 I N 0.957 121.479 120.570 -0.080 0.000 2.423 141 I HA -0.165 4.011 4.170 0.009 0.000 0.254 141 I C 2.912 178.966 176.117 -0.106 0.000 1.151 141 I CA 1.349 62.609 61.300 -0.066 0.000 1.421 141 I CB -0.485 37.499 38.000 -0.027 0.000 1.079 141 I HN 0.123 nan 8.210 nan 0.000 0.431 142 T N 1.388 115.829 114.554 -0.189 0.000 2.668 142 T HA -0.093 4.263 4.350 0.009 0.000 0.262 142 T C 1.980 176.621 174.700 -0.098 0.000 1.045 142 T CA 1.188 63.184 62.100 -0.174 0.000 1.152 142 T CB -0.371 68.345 68.868 -0.253 0.000 0.864 142 T HN 0.244 nan 8.240 nan 0.000 0.419 143 L N 0.880 122.051 121.223 -0.086 0.000 2.081 143 L HA -0.175 4.170 4.340 0.009 0.000 0.212 143 L C 3.044 179.887 176.870 -0.046 0.000 1.080 143 L CA 1.414 56.220 54.840 -0.056 0.000 0.754 143 L CB -0.787 41.243 42.059 -0.049 0.000 0.893 143 L HN 0.279 nan 8.230 nan 0.000 0.433 144 A N -0.025 122.765 122.820 -0.049 0.000 1.898 144 A HA -0.114 4.211 4.320 0.009 0.000 0.216 144 A C 2.248 179.813 177.584 -0.032 0.000 1.181 144 A CA 1.204 53.218 52.037 -0.038 0.000 0.620 144 A CB -0.498 18.480 19.000 -0.037 0.000 0.819 144 A HN 0.350 nan 8.150 nan 0.000 0.442 145 L N -0.906 120.296 121.223 -0.035 0.000 2.072 145 L HA -0.117 4.229 4.340 0.009 0.000 0.205 145 L C 3.049 179.906 176.870 -0.022 0.000 1.079 145 L CA 0.930 55.755 54.840 -0.024 0.000 0.752 145 L CB -0.514 41.530 42.059 -0.024 0.000 0.906 145 L HN 0.417 nan 8.230 nan 0.000 0.436 146 A N 0.209 123.012 122.820 -0.027 0.000 2.019 146 A HA -0.199 4.127 4.320 0.009 0.000 0.219 146 A C 1.955 179.528 177.584 -0.019 0.000 1.164 146 A CA 1.777 53.801 52.037 -0.022 0.000 0.644 146 A CB -0.501 18.484 19.000 -0.026 0.000 0.805 146 A HN 0.425 nan 8.150 nan 0.000 0.449 147 N N 0.488 119.175 118.700 -0.021 0.000 2.216 147 N HA -0.010 4.735 4.740 0.009 0.000 0.183 147 N C 1.632 177.133 175.510 -0.015 0.000 1.017 147 N CA 1.401 54.440 53.050 -0.018 0.000 0.861 147 N CB -0.534 37.940 38.487 -0.021 0.000 0.986 147 N HN 0.427 nan 8.380 nan 0.000 0.428 148 A N 0.129 122.940 122.820 -0.015 0.000 2.239 148 A HA 0.066 4.392 4.320 0.009 0.000 0.209 148 A C 2.047 179.625 177.584 -0.009 0.000 1.171 148 A CA 0.508 52.538 52.037 -0.011 0.000 0.768 148 A CB -0.229 18.765 19.000 -0.011 0.000 0.790 148 A HN 0.078 nan 8.150 nan 0.000 0.478 149 V N -0.471 119.437 119.914 -0.010 0.000 2.326 149 V HA -0.142 3.984 4.120 0.009 0.000 0.238 149 V C 2.447 178.536 176.094 -0.008 0.000 1.038 149 V CA 1.516 63.811 62.300 -0.008 0.000 1.032 149 V CB -0.765 31.053 31.823 -0.008 0.000 0.675 149 V HN 0.512 nan 8.190 nan 0.000 0.467 150 R N 0.560 121.055 120.500 -0.008 0.000 2.136 150 R HA -0.259 4.086 4.340 0.009 0.000 0.242 150 R C 2.385 178.681 176.300 -0.007 0.000 1.131 150 R CA 2.472 58.567 56.100 -0.007 0.000 0.937 150 R CB -0.619 29.676 30.300 -0.009 0.000 0.863 150 R HN 0.521 nan 8.270 nan 0.000 0.435 151 R N 0.861 121.356 120.500 -0.007 0.000 2.369 151 R HA 0.034 4.380 4.340 0.009 0.000 0.200 151 R C 1.493 177.790 176.300 -0.005 0.000 1.046 151 R CA 1.131 57.227 56.100 -0.006 0.000 1.057 151 R CB -1.344 28.951 30.300 -0.007 0.000 0.888 151 R HN 0.618 nan 8.270 nan 0.000 0.474 152 G N -0.616 108.181 108.800 -0.006 0.000 2.155 152 G HA2 -0.379 3.586 3.960 0.009 0.000 0.257 152 G HA3 -0.379 3.586 3.960 0.009 0.000 0.257 152 G C 1.044 175.941 174.900 -0.005 0.000 0.983 152 G CA 0.671 45.768 45.100 -0.005 0.000 0.676 152 G HN 0.627 nan 8.290 nan 0.000 0.528 153 Q N -0.976 118.820 119.800 -0.005 0.000 2.212 153 Q HA 0.317 4.662 4.340 0.009 0.000 0.199 153 Q C 1.416 177.413 176.000 -0.006 0.000 0.950 153 Q CA 0.600 56.400 55.803 -0.005 0.000 0.863 153 Q CB 0.321 29.056 28.738 -0.005 0.000 0.944 153 Q HN 0.613 nan 8.270 nan 0.000 0.465 154 L N 2.057 123.276 121.223 -0.006 0.000 2.352 154 L HA 0.406 4.752 4.340 0.009 0.000 0.269 154 L C -2.117 174.750 176.870 -0.005 0.000 1.034 154 L CA -2.540 52.297 54.840 -0.006 0.000 0.806 154 L CB 0.747 42.802 42.059 -0.006 0.000 1.244 154 L HN -0.049 nan 8.230 nan 0.000 0.447 155 P HA -0.050 nan 4.420 nan 0.000 0.266 155 P C 0.399 177.698 177.300 -0.003 0.000 1.193 155 P CA 0.095 63.193 63.100 -0.004 0.000 0.770 155 P CB 0.670 32.368 31.700 -0.003 0.000 0.836 156 G N 1.977 110.775 108.800 -0.003 0.000 2.464 156 G HA2 -0.132 3.834 3.960 0.009 0.000 0.217 156 G HA3 -0.132 3.834 3.960 0.009 0.000 0.217 156 G C 0.867 175.766 174.900 -0.002 0.000 1.138 156 G CA 0.237 45.336 45.100 -0.003 0.000 0.793 156 G HN 0.462 nan 8.290 nan 0.000 0.539 157 E N 0.097 120.296 120.200 -0.001 0.000 2.370 157 E HA 0.199 4.554 4.350 0.009 0.000 0.194 157 E C 0.343 176.944 176.600 0.002 0.000 1.057 157 E CA -0.563 55.837 56.400 0.000 0.000 1.011 157 E CB 0.263 29.963 29.700 0.001 0.000 1.132 157 E HN 0.327 nan 8.360 nan 0.000 0.450 158 L N 1.548 122.771 121.223 0.001 0.000 2.483 158 L HA 0.043 4.388 4.340 0.009 0.000 0.275 158 L C 0.342 177.215 176.870 0.005 0.000 1.220 158 L CA 0.425 55.267 54.840 0.003 0.000 0.833 158 L CB 0.644 42.704 42.059 0.001 0.000 1.102 158 L HN -0.197 nan 8.230 nan 0.000 0.490 159 D N 3.022 123.427 120.400 0.010 0.000 2.499 159 D HA 0.298 4.944 4.640 0.009 0.000 0.225 159 D C 0.866 177.175 176.300 0.015 0.000 1.124 159 D CA 0.438 54.446 54.000 0.013 0.000 0.938 159 D CB 1.269 42.081 40.800 0.019 0.000 1.014 159 D HN 0.739 nan 8.370 nan 0.000 0.517 160 A N 4.287 127.110 122.820 0.004 0.000 1.896 160 A HA -0.263 4.063 4.320 0.009 0.000 0.220 160 A C 1.971 179.554 177.584 -0.001 0.000 1.206 160 A CA 1.394 53.426 52.037 -0.007 0.000 0.647 160 A CB -0.307 18.678 19.000 -0.025 0.000 0.828 160 A HN 0.602 nan 8.150 nan 0.000 0.455 161 E N -0.553 119.657 120.200 0.016 0.000 2.013 161 E HA -0.246 4.110 4.350 0.009 0.000 0.202 161 E C 2.276 178.947 176.600 0.118 0.000 1.018 161 E CA 1.699 58.141 56.400 0.069 0.000 0.834 161 E CB -0.407 29.346 29.700 0.088 0.000 0.770 161 E HN 0.642 nan 8.360 nan 0.000 0.459 162 R N 0.358 120.909 120.500 0.084 0.000 2.105 162 R HA -0.138 4.208 4.340 0.009 0.000 0.239 162 R C 2.384 178.735 176.300 0.085 0.000 1.135 162 R CA 1.232 57.382 56.100 0.082 0.000 0.967 162 R CB -0.402 29.931 30.300 0.056 0.000 0.861 162 R HN 0.155 nan 8.270 nan 0.000 0.442 163 A N 1.404 124.260 122.820 0.061 0.000 1.902 163 A HA -0.102 4.224 4.320 0.009 0.000 0.217 163 A C 2.426 180.058 177.584 0.080 0.000 1.181 163 A CA 1.602 53.672 52.037 0.056 0.000 0.623 163 A CB -0.654 18.364 19.000 0.030 0.000 0.818 163 A HN 0.393 nan 8.150 nan 0.000 0.443 164 A N -0.578 122.285 122.820 0.072 0.000 1.940 164 A HA -0.045 4.281 4.320 0.009 0.000 0.219 164 A C 2.217 179.928 177.584 0.212 0.000 1.176 164 A CA 1.975 54.065 52.037 0.089 0.000 0.631 164 A CB -0.848 18.119 19.000 -0.056 0.000 0.814 164 A HN 0.416 nan 8.150 nan 0.000 0.446 165 V N -0.450 119.601 119.914 0.227 0.000 2.379 165 V HA -0.155 3.970 4.120 0.009 0.000 0.245 165 V C 3.029 179.268 176.094 0.242 0.000 1.044 165 V CA 1.611 64.053 62.300 0.236 0.000 1.036 165 V CB -1.223 30.689 31.823 0.149 0.000 0.664 165 V HN 0.613 nan 8.190 nan 0.000 0.453 166 A N -0.315 122.613 122.820 0.179 0.000 1.892 166 A HA -0.304 4.021 4.320 0.009 0.000 0.218 166 A C 2.308 180.016 177.584 0.207 0.000 1.188 166 A CA 2.598 54.732 52.037 0.163 0.000 0.631 166 A CB -0.526 18.536 19.000 0.104 0.000 0.822 166 A HN 0.483 nan 8.150 nan 0.000 0.447 167 M N -2.073 117.648 119.600 0.201 0.000 2.156 167 M HA -0.036 4.449 4.480 0.009 0.000 0.264 167 M C 2.103 178.568 176.300 0.274 0.000 1.067 167 M CA 1.841 57.270 55.300 0.215 0.000 1.131 167 M CB -0.233 32.459 32.600 0.153 0.000 1.368 167 M HN 0.500 nan 8.290 nan 0.000 0.416 168 F N 1.033 121.069 119.950 0.144 0.000 2.134 168 F HA -0.172 4.360 4.527 0.009 0.000 0.299 168 F C 2.165 178.048 175.800 0.139 0.000 1.097 168 F CA 1.803 59.881 58.000 0.131 0.000 1.264 168 F CB -0.391 38.685 39.000 0.127 0.000 1.001 168 F HN 0.188 nan 8.300 nan 0.000 0.479 169 A N -0.234 122.800 122.820 0.356 0.000 1.858 169 A HA -0.257 4.068 4.320 0.009 0.000 0.216 169 A C 2.096 179.743 177.584 0.105 0.000 1.190 169 A CA 1.675 53.855 52.037 0.239 0.000 0.617 169 A CB -1.787 17.364 19.000 0.252 0.000 0.827 169 A HN 0.635 nan 8.150 nan 0.000 0.443 170 Y N 0.696 121.030 120.300 0.055 0.000 2.114 170 Y HA -0.237 4.319 4.550 0.010 0.000 0.282 170 Y C 2.328 178.237 175.900 0.014 0.000 1.165 170 Y CA 2.191 60.318 58.100 0.046 0.000 1.148 170 Y CB -0.381 38.129 38.460 0.083 0.000 0.972 170 Y HN 0.066 nan 8.280 nan 0.000 0.504 171 V N 0.260 120.154 119.914 -0.034 0.000 2.358 171 V HA -0.246 3.879 4.120 0.009 0.000 0.246 171 V C 2.052 177.996 176.094 -0.250 0.000 1.047 171 V CA 2.160 64.389 62.300 -0.118 0.000 1.035 171 V CB -0.728 31.063 31.823 -0.053 0.000 0.658 171 V HN 0.410 nan 8.190 nan 0.000 0.452 172 D N 0.601 120.769 120.400 -0.387 0.000 2.097 172 D HA -0.109 4.537 4.640 0.009 0.000 0.195 172 D C 2.184 178.359 176.300 -0.208 0.000 0.989 172 D CA 1.569 55.359 54.000 -0.351 0.000 0.827 172 D CB -0.419 40.076 40.800 -0.510 0.000 0.966 172 D HN 0.346 nan 8.370 nan 0.000 0.456 173 G N -0.105 108.587 108.800 -0.180 0.000 2.422 173 G HA2 -0.184 3.781 3.960 0.009 0.000 0.218 173 G HA3 -0.184 3.781 3.960 0.009 0.000 0.218 173 G C 1.502 176.275 174.900 -0.211 0.000 1.140 173 G CA 0.699 45.714 45.100 -0.142 0.000 0.775 173 G HN 0.322 nan 8.290 nan 0.000 0.545 174 L N 0.478 121.507 121.223 -0.323 0.000 2.095 174 L HA 0.273 4.619 4.340 0.009 0.000 0.204 174 L C 2.627 179.335 176.870 -0.269 0.000 1.080 174 L CA 1.048 55.642 54.840 -0.411 0.000 0.759 174 L CB -0.376 41.279 42.059 -0.674 0.000 0.914 174 L HN 0.199 nan 8.230 nan 0.000 0.439 175 I N -0.588 119.880 120.570 -0.170 0.000 2.264 175 I HA -0.336 3.840 4.170 0.009 0.000 0.248 175 I C 2.720 178.766 176.117 -0.118 0.000 1.111 175 I CA 1.517 62.769 61.300 -0.079 0.000 1.382 175 I CB -0.251 37.686 38.000 -0.106 0.000 1.060 175 I HN 0.282 nan 8.210 nan 0.000 0.418 176 R N 0.342 120.682 120.500 -0.266 0.000 2.073 176 R HA -0.122 4.223 4.340 0.009 0.000 0.229 176 R C 2.578 178.846 176.300 -0.053 0.000 1.120 176 R CA 0.849 56.798 56.100 -0.251 0.000 0.967 176 R CB -0.104 30.045 30.300 -0.252 0.000 0.862 176 R HN 0.065 nan 8.270 nan 0.000 0.436 177 R N 0.175 120.629 120.500 -0.077 0.000 2.094 177 R HA -0.213 4.133 4.340 0.009 0.000 0.239 177 R C 1.773 178.047 176.300 -0.043 0.000 1.137 177 R CA 2.000 58.059 56.100 -0.069 0.000 0.943 177 R CB -1.105 29.122 30.300 -0.123 0.000 0.850 177 R HN 0.439 nan 8.270 nan 0.000 0.433 178 W N 1.004 122.176 121.300 -0.214 0.000 2.374 178 W HA -0.128 4.538 4.660 0.011 0.000 0.288 178 W C 1.784 178.246 176.519 -0.096 0.000 1.218 178 W CA 1.226 58.461 57.345 -0.182 0.000 1.245 178 W CB -0.235 29.079 29.460 -0.243 0.000 1.126 178 W HN 0.071 nan 8.180 nan 0.000 0.545 179 L N -0.109 121.058 121.223 -0.094 0.000 2.217 179 L HA -0.138 4.207 4.340 0.009 0.000 0.211 179 L C 2.285 179.051 176.870 -0.173 0.000 1.107 179 L CA 0.554 55.274 54.840 -0.201 0.000 0.783 179 L CB -0.829 41.253 42.059 0.039 0.000 0.919 179 L HN 0.076 nan 8.230 nan 0.000 0.442 180 L N -0.544 120.619 121.223 -0.100 0.000 2.068 180 L HA 0.040 4.385 4.340 0.009 0.000 0.204 180 L C 0.750 177.500 176.870 -0.200 0.000 1.076 180 L CA 1.693 56.436 54.840 -0.161 0.000 0.753 180 L CB 0.230 42.208 42.059 -0.136 0.000 0.910 180 L HN 0.066 nan 8.230 nan 0.000 0.439 181 L N 0.807 121.905 121.223 -0.209 0.000 2.529 181 L HA 0.307 4.652 4.340 0.009 0.000 0.246 181 L C -1.657 175.056 176.870 -0.261 0.000 1.394 181 L CA -1.126 53.596 54.840 -0.197 0.000 0.906 181 L CB 0.891 42.880 42.059 -0.116 0.000 1.170 181 L HN -0.046 nan 8.230 nan 0.000 0.501 182 P HA -0.206 nan 4.420 nan 0.000 0.216 182 P C 0.319 177.535 177.300 -0.140 0.000 1.157 182 P CA 1.369 64.087 63.100 -0.637 0.000 0.880 182 P CB 0.199 31.445 31.700 -0.756 0.000 0.791 183 D N -0.535 119.802 120.400 -0.104 0.000 2.396 183 D HA 0.036 4.682 4.640 0.009 0.000 0.255 183 D C 0.683 176.991 176.300 0.013 0.000 1.224 183 D CA 0.543 54.534 54.000 -0.014 0.000 0.894 183 D CB -0.290 40.495 40.800 -0.025 0.000 0.939 183 D HN 0.222 nan 8.370 nan 0.000 0.506 184 S N -0.999 114.715 115.700 0.025 0.000 2.817 184 S HA 0.122 4.598 4.470 0.009 0.000 0.262 184 S C 0.296 174.953 174.600 0.095 0.000 1.051 184 S CA -0.334 57.894 58.200 0.046 0.000 1.185 184 S CB 1.784 64.987 63.200 0.006 0.000 1.152 184 S HN 0.017 nan 8.310 nan 0.000 0.653 185 V N 2.720 122.712 119.914 0.131 0.000 2.445 185 V HA 0.343 4.469 4.120 0.009 0.000 0.283 185 V C -1.095 175.122 176.094 0.206 0.000 1.014 185 V CA -0.876 61.504 62.300 0.133 0.000 0.852 185 V CB 1.499 33.251 31.823 -0.118 0.000 1.021 185 V HN 0.128 nan 8.190 nan 0.000 0.435 186 D N 3.499 124.038 120.400 0.230 0.000 2.541 186 D HA 0.052 4.697 4.640 0.009 0.000 0.231 186 D C 0.887 177.291 176.300 0.174 0.000 1.163 186 D CA -0.037 54.074 54.000 0.186 0.000 1.077 186 D CB 0.965 41.856 40.800 0.151 0.000 1.110 186 D HN 0.446 nan 8.370 nan 0.000 0.499 187 L N 3.796 125.032 121.223 0.020 0.000 2.156 187 L HA -0.011 4.335 4.340 0.009 0.000 0.208 187 L C 1.747 178.546 176.870 -0.119 0.000 1.095 187 L CA 1.060 55.774 54.840 -0.209 0.000 0.770 187 L CB -0.418 41.209 42.059 -0.720 0.000 0.914 187 L HN 0.355 nan 8.230 nan 0.000 0.439 188 L N -0.506 120.682 121.223 -0.058 0.000 2.007 188 L HA 0.105 4.451 4.340 0.009 0.000 0.205 188 L C 2.379 179.269 176.870 0.033 0.000 1.073 188 L CA 2.030 56.864 54.840 -0.010 0.000 0.744 188 L CB -1.419 40.648 42.059 0.013 0.000 0.898 188 L HN 0.250 nan 8.230 nan 0.000 0.435 189 G N -0.885 107.947 108.800 0.053 0.000 2.491 189 G HA2 -0.272 3.694 3.960 0.009 0.000 0.218 189 G HA3 -0.272 3.694 3.960 0.009 0.000 0.218 189 G C 1.031 175.962 174.900 0.052 0.000 1.180 189 G CA 1.183 46.315 45.100 0.053 0.000 0.774 189 G HN 0.538 nan 8.290 nan 0.000 0.562 190 D N -0.102 120.352 120.400 0.089 0.000 2.363 190 D HA 0.105 4.750 4.640 0.009 0.000 0.214 190 D C 2.194 178.547 176.300 0.089 0.000 1.093 190 D CA -0.162 53.865 54.000 0.045 0.000 0.837 190 D CB 0.656 41.433 40.800 -0.039 0.000 0.948 190 D HN 0.137 nan 8.370 nan 0.000 0.507 191 V N 1.685 121.679 119.914 0.133 0.000 2.311 191 V HA -0.361 3.764 4.120 0.009 0.000 0.256 191 V C 2.049 178.229 176.094 0.143 0.000 1.077 191 V CA 2.125 64.509 62.300 0.141 0.000 1.067 191 V CB -0.107 31.775 31.823 0.098 0.000 0.659 191 V HN 0.200 nan 8.190 nan 0.000 0.451 192 E N -0.718 119.529 120.200 0.078 0.000 2.085 192 E HA -0.284 4.071 4.350 0.009 0.000 0.194 192 E C 2.289 178.900 176.600 0.018 0.000 0.994 192 E CA 1.609 58.041 56.400 0.053 0.000 0.801 192 E CB -0.180 29.533 29.700 0.021 0.000 0.743 192 E HN 0.629 nan 8.360 nan 0.000 0.453 193 K N 0.248 120.606 120.400 -0.070 0.000 1.985 193 K HA -0.162 4.164 4.320 0.009 0.000 0.210 193 K C 1.909 178.424 176.600 -0.141 0.000 1.047 193 K CA 1.649 57.818 56.287 -0.197 0.000 0.932 193 K CB -0.239 32.011 32.500 -0.416 0.000 0.716 193 K HN 0.169 nan 8.250 nan 0.000 0.439 194 W N 0.366 121.656 121.300 -0.017 0.000 2.318 194 W HA -0.247 4.419 4.660 0.011 0.000 0.313 194 W C 2.046 178.645 176.519 0.132 0.000 1.221 194 W CA 0.418 57.768 57.345 0.008 0.000 1.266 194 W CB -0.599 28.727 29.460 -0.222 0.000 1.150 194 W HN -0.092 nan 8.180 nan 0.000 0.496 195 V N 0.662 120.795 119.914 0.366 0.000 2.343 195 V HA -0.293 3.833 4.120 0.009 0.000 0.247 195 V C 2.052 178.267 176.094 0.200 0.000 1.051 195 V CA 2.526 65.044 62.300 0.364 0.000 1.036 195 V CB -1.637 30.373 31.823 0.311 0.000 0.654 195 V HN 0.455 nan 8.190 nan 0.000 0.451 196 D N -1.210 119.255 120.400 0.108 0.000 2.149 196 D HA -0.189 4.457 4.640 0.009 0.000 0.201 196 D C 2.143 178.435 176.300 -0.013 0.000 0.972 196 D CA 1.671 55.690 54.000 0.032 0.000 0.835 196 D CB -0.820 39.980 40.800 0.001 0.000 0.966 196 D HN 0.485 nan 8.370 nan 0.000 0.476 197 T N -0.033 114.508 114.554 -0.023 0.000 2.685 197 T HA -0.041 4.314 4.350 0.009 0.000 0.268 197 T C 2.357 176.925 174.700 -0.220 0.000 1.034 197 T CA 1.664 63.712 62.100 -0.087 0.000 1.149 197 T CB -0.620 68.230 68.868 -0.031 0.000 0.860 197 T HN 0.520 nan 8.240 nan 0.000 0.449 198 G N 1.215 109.850 108.800 -0.275 0.000 2.414 198 G HA2 -0.087 3.879 3.960 0.009 0.000 0.215 198 G HA3 -0.087 3.879 3.960 0.009 0.000 0.215 198 G C 1.504 176.293 174.900 -0.184 0.000 1.188 198 G CA 0.404 45.216 45.100 -0.480 0.000 0.783 198 G HN 0.447 nan 8.290 nan 0.000 0.537 199 L N 0.486 121.673 121.223 -0.060 0.000 2.042 199 L HA -0.122 4.224 4.340 0.009 0.000 0.210 199 L C 2.596 179.439 176.870 -0.045 0.000 1.076 199 L CA 1.319 56.142 54.840 -0.028 0.000 0.749 199 L CB -0.625 41.435 42.059 0.002 0.000 0.893 199 L HN 0.123 nan 8.230 nan 0.000 0.432 200 D N 0.116 120.481 120.400 -0.059 0.000 2.177 200 D HA -0.319 4.327 4.640 0.009 0.000 0.189 200 D C 2.104 178.370 176.300 -0.057 0.000 1.002 200 D CA 1.938 55.904 54.000 -0.056 0.000 0.845 200 D CB -0.344 40.417 40.800 -0.066 0.000 0.960 200 D HN 0.288 nan 8.370 nan 0.000 0.447 201 M N 0.222 119.772 119.600 -0.084 0.000 2.116 201 M HA -0.240 4.246 4.480 0.009 0.000 0.255 201 M C 2.012 178.289 176.300 -0.039 0.000 1.075 201 M CA 1.561 56.820 55.300 -0.068 0.000 1.087 201 M CB -0.108 32.430 32.600 -0.104 0.000 1.340 201 M HN 0.034 nan 8.290 nan 0.000 0.402 202 L N -0.132 121.069 121.223 -0.037 0.000 2.093 202 L HA -0.174 4.172 4.340 0.009 0.000 0.208 202 L C 2.657 179.520 176.870 -0.011 0.000 1.085 202 L CA 1.739 56.571 54.840 -0.014 0.000 0.755 202 L CB -0.838 41.217 42.059 -0.007 0.000 0.904 202 L HN 0.528 nan 8.230 nan 0.000 0.435 203 R N -0.034 120.456 120.500 -0.016 0.000 2.246 203 R HA 0.045 4.391 4.340 0.009 0.000 0.199 203 R C 1.607 177.900 176.300 -0.012 0.000 0.984 203 R CA 0.562 56.655 56.100 -0.012 0.000 1.015 203 R CB 0.010 30.302 30.300 -0.013 0.000 0.930 203 R HN 0.314 nan 8.270 nan 0.000 0.475 204 L N -0.057 121.157 121.223 -0.015 0.000 2.624 204 L HA 0.219 4.564 4.340 0.009 0.000 0.222 204 L C 0.921 177.785 176.870 -0.009 0.000 1.046 204 L CA -0.319 54.513 54.840 -0.013 0.000 0.872 204 L CB 0.095 42.144 42.059 -0.017 0.000 1.190 204 L HN 0.025 nan 8.230 nan 0.000 0.487 205 S N 2.941 118.635 115.700 -0.010 0.000 2.811 205 S HA 0.007 4.483 4.470 0.009 0.000 0.325 205 S C -1.118 173.483 174.600 0.001 0.000 1.224 205 S CA -0.999 57.199 58.200 -0.004 0.000 1.125 205 S CB 0.386 63.585 63.200 -0.002 0.000 0.867 205 S HN 0.048 nan 8.310 nan 0.000 0.512 206 P HA -0.068 nan 4.420 nan 0.000 0.217 206 P C 1.190 178.494 177.300 0.007 0.000 1.150 206 P CA 1.412 64.514 63.100 0.003 0.000 0.832 206 P CB -0.170 31.532 31.700 0.003 0.000 0.787 207 A N -0.589 122.236 122.820 0.009 0.000 2.172 207 A HA -0.052 4.274 4.320 0.009 0.000 0.216 207 A C 2.141 179.735 177.584 0.016 0.000 1.154 207 A CA 0.855 52.900 52.037 0.013 0.000 0.701 207 A CB -1.422 17.587 19.000 0.016 0.000 0.789 207 A HN 0.176 nan 8.150 nan 0.000 0.465 208 L N -1.250 119.982 121.223 0.015 0.000 2.592 208 L HA 0.126 4.472 4.340 0.009 0.000 0.227 208 L C 0.992 177.870 176.870 0.013 0.000 1.127 208 L CA -0.097 54.753 54.840 0.017 0.000 0.884 208 L CB -0.026 42.043 42.059 0.016 0.000 1.065 208 L HN 0.237 nan 8.230 nan 0.000 0.457 209 R N 0.389 120.895 120.500 0.010 0.000 2.528 209 R HA 0.434 4.780 4.340 0.009 0.000 0.271 209 R C -0.428 175.877 176.300 0.008 0.000 1.056 209 R CA -0.386 55.719 56.100 0.008 0.000 1.117 209 R CB 0.744 31.047 30.300 0.005 0.000 1.085 209 R HN -0.162 nan 8.270 nan 0.000 0.530 210 K N 0.000 120.404 120.400 0.007 0.000 2.780 210 K HA 0.000 4.326 4.320 0.009 0.000 0.191 210 K CA 0.000 56.291 56.287 0.007 0.000 0.838 210 K CB 0.000 32.504 32.500 0.007 0.000 1.064 210 K HN 0.000 nan 8.250 nan 0.000 0.543