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 2veb_1_A DATA FIRST_RESID 6 DATA SEQUENCE IPGYTYGETE NRAPFNLEDL KLLKEAVMFT AEDEEYIQKA GEVLEDQVEE DATA SEQUENCE ILDTWYGFVG SHPHLLYYFT SPDGTPNEKY LAAVRKRFSR WILDTSNRSY DATA SEQUENCE DQAWLDYQYE IGLRHHRTKK NQTDNVESVP NIGYRYLVAF IYPITATMKP DATA SEQUENCE FLARKGHTPE EVEKMYQAWF KATTLQVALW SYPYVKYGDF 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 6 I HA 0.000 nan 4.170 nan 0.000 0.288 6 I C 0.000 176.213 176.117 0.160 0.000 1.063 6 I CA 0.000 61.358 61.300 0.097 0.000 1.566 6 I CB 0.000 38.014 38.000 0.023 0.000 1.214 7 P HA 0.199 nan 4.420 nan 0.000 0.264 7 P C 1.013 178.418 177.300 0.174 0.000 1.193 7 P CA 0.993 64.174 63.100 0.134 0.000 0.763 7 P CB 0.674 32.438 31.700 0.107 0.000 0.810 8 G N 1.888 110.789 108.800 0.168 0.000 2.199 8 G HA2 -0.305 3.653 3.960 -0.003 0.000 0.254 8 G HA3 -0.305 3.653 3.960 -0.003 0.000 0.254 8 G C -0.097 174.960 174.900 0.261 0.000 0.982 8 G CA -0.198 45.009 45.100 0.177 0.000 0.632 8 G HN 0.583 nan 8.290 nan 0.000 0.529 9 Y N 2.680 123.070 120.300 0.151 0.000 2.486 9 Y HA 0.474 5.023 4.550 -0.003 0.000 0.348 9 Y C 1.331 177.302 175.900 0.120 0.000 1.000 9 Y CA 0.506 58.712 58.100 0.177 0.000 1.253 9 Y CB 1.041 39.582 38.460 0.136 0.000 1.140 9 Y HN 0.288 nan 8.280 nan 0.000 0.526 10 T N 2.344 116.771 114.554 -0.211 0.000 3.296 10 T HA 0.128 4.476 4.350 -0.003 0.000 0.285 10 T C -0.293 174.160 174.700 -0.411 0.000 1.014 10 T CA -0.366 61.633 62.100 -0.168 0.000 0.920 10 T CB -1.086 67.817 68.868 0.058 0.000 1.143 10 T HN 0.577 nan 8.240 nan 0.000 0.522 11 Y N 2.277 121.792 120.300 -1.308 0.000 2.810 11 Y HA 0.309 4.857 4.550 -0.003 0.000 0.332 11 Y C 1.529 177.171 175.900 -0.430 0.000 1.243 11 Y CA 1.567 58.966 58.100 -1.169 0.000 1.537 11 Y CB -0.084 37.609 38.460 -1.279 0.000 1.265 11 Y HN 0.573 nan 8.280 nan 0.000 0.572 12 G N 3.937 112.542 108.800 -0.325 0.000 2.162 12 G HA2 -0.334 3.624 3.960 -0.003 0.000 0.260 12 G HA3 -0.334 3.624 3.960 -0.003 0.000 0.260 12 G C 0.242 175.122 174.900 -0.033 0.000 0.976 12 G CA 0.580 45.640 45.100 -0.066 0.000 0.655 12 G HN 0.864 nan 8.290 nan 0.000 0.533 13 E N -1.153 119.013 120.200 -0.058 0.000 3.085 13 E HA 0.233 4.581 4.350 -0.003 0.000 0.179 13 E C 1.332 177.924 176.600 -0.012 0.000 0.951 13 E CA 0.761 57.148 56.400 -0.021 0.000 1.326 13 E CB -0.401 29.294 29.700 -0.008 0.000 1.043 13 E HN 0.487 nan 8.360 nan 0.000 0.457 14 T N -0.925 113.624 114.554 -0.009 0.000 2.915 14 T HA -0.150 4.198 4.350 -0.003 0.000 0.269 14 T C 0.784 175.482 174.700 -0.004 0.000 1.071 14 T CA 1.029 63.133 62.100 0.008 0.000 1.132 14 T CB -0.382 68.500 68.868 0.024 0.000 0.878 14 T HN 0.191 nan 8.240 nan 0.000 0.479 15 E N 0.468 120.662 120.200 -0.010 0.000 2.883 15 E HA -0.201 4.147 4.350 -0.003 0.000 0.271 15 E C -0.277 176.311 176.600 -0.021 0.000 1.049 15 E CA 1.009 57.401 56.400 -0.013 0.000 0.817 15 E CB -2.577 27.118 29.700 -0.009 0.000 1.407 15 E HN 0.832 nan 8.360 nan 0.000 0.434 16 N N 0.427 119.113 118.700 -0.023 0.000 2.448 16 N HA 0.328 5.066 4.740 -0.003 0.000 0.279 16 N C -0.789 174.677 175.510 -0.073 0.000 1.025 16 N CA -0.785 52.243 53.050 -0.037 0.000 0.898 16 N CB 1.042 39.527 38.487 -0.003 0.000 1.303 16 N HN -0.037 nan 8.380 nan 0.000 0.495 17 R N 3.012 123.446 120.500 -0.110 0.000 2.316 17 R HA 0.544 4.882 4.340 -0.003 0.000 0.314 17 R C -0.286 175.822 176.300 -0.319 0.000 1.069 17 R CA -0.246 55.759 56.100 -0.158 0.000 0.959 17 R CB 0.034 30.258 30.300 -0.127 0.000 0.987 17 R HN 0.632 nan 8.270 nan 0.000 0.446 18 A N 6.523 129.093 122.820 -0.415 0.000 2.448 18 A HA 0.225 4.543 4.320 -0.003 0.000 0.239 18 A C -1.467 175.539 177.584 -0.963 0.000 1.080 18 A CA -0.859 50.641 52.037 -0.895 0.000 0.779 18 A CB -0.113 18.364 19.000 -0.872 0.000 1.026 18 A HN 0.845 nan 8.150 nan 0.000 0.499 19 P HA 0.080 nan 4.420 nan 0.000 0.242 19 P C -0.502 176.420 177.300 -0.631 0.000 1.197 19 P CA 0.676 63.199 63.100 -0.962 0.000 0.765 19 P CB -0.421 30.513 31.700 -1.276 0.000 0.936 20 F N 0.033 119.800 119.950 -0.306 0.000 2.563 20 F HA 0.632 5.158 4.527 -0.003 0.000 0.316 20 F C 0.104 175.876 175.800 -0.046 0.000 1.076 20 F CA -1.558 56.388 58.000 -0.091 0.000 0.921 20 F CB 0.819 39.834 39.000 0.026 0.000 1.209 20 F HN -0.255 nan 8.300 nan 0.000 0.462 21 N N 1.623 120.458 118.700 0.225 0.000 3.002 21 N HA 0.410 5.149 4.740 -0.003 0.000 0.331 21 N C 0.072 175.681 175.510 0.165 0.000 1.384 21 N CA -1.030 52.110 53.050 0.150 0.000 0.780 21 N CB 0.535 39.069 38.487 0.078 0.000 1.492 21 N HN 0.757 nan 8.380 nan 0.000 0.608 22 L N -1.219 120.080 121.223 0.126 0.000 2.201 22 L HA -0.026 4.313 4.340 -0.003 0.000 0.212 22 L C 2.126 179.053 176.870 0.094 0.000 1.105 22 L CA 1.369 56.279 54.840 0.118 0.000 0.775 22 L CB -0.410 41.708 42.059 0.097 0.000 0.913 22 L HN 0.690 nan 8.230 nan 0.000 0.440 23 E N 0.684 120.933 120.200 0.082 0.000 2.072 23 E HA -0.213 4.135 4.350 -0.003 0.000 0.191 23 E C 1.717 178.359 176.600 0.070 0.000 0.985 23 E CA 1.423 57.863 56.400 0.065 0.000 0.801 23 E CB -0.029 29.703 29.700 0.054 0.000 0.750 23 E HN 0.332 nan 8.360 nan 0.000 0.452 24 D N 0.125 120.583 120.400 0.096 0.000 2.123 24 D HA -0.177 4.461 4.640 -0.003 0.000 0.196 24 D C 1.974 178.314 176.300 0.067 0.000 0.992 24 D CA 1.159 55.218 54.000 0.099 0.000 0.833 24 D CB -0.276 40.635 40.800 0.184 0.000 0.954 24 D HN 0.227 nan 8.370 nan 0.000 0.455 25 L N 1.551 122.827 121.223 0.090 0.000 2.046 25 L HA -0.141 4.197 4.340 -0.003 0.000 0.208 25 L C 2.182 179.082 176.870 0.050 0.000 1.077 25 L CA 1.721 56.605 54.840 0.074 0.000 0.747 25 L CB -0.513 41.626 42.059 0.134 0.000 0.896 25 L HN -0.134 nan 8.230 nan 0.000 0.432 26 K N -0.573 119.861 120.400 0.056 0.000 2.032 26 K HA -0.195 4.123 4.320 -0.003 0.000 0.209 26 K C 2.062 178.680 176.600 0.030 0.000 1.048 26 K CA 2.002 58.316 56.287 0.046 0.000 0.927 26 K CB -0.273 32.254 32.500 0.044 0.000 0.712 26 K HN 0.437 nan 8.250 nan 0.000 0.441 27 L N 0.655 121.890 121.223 0.021 0.000 2.093 27 L HA -0.161 4.177 4.340 -0.003 0.000 0.208 27 L C 2.505 179.366 176.870 -0.015 0.000 1.085 27 L CA 0.334 55.176 54.840 0.002 0.000 0.755 27 L CB -0.356 41.701 42.059 -0.003 0.000 0.904 27 L HN 0.234 nan 8.230 nan 0.000 0.435 28 L N 0.064 121.274 121.223 -0.023 0.000 2.056 28 L HA -0.161 4.177 4.340 -0.003 0.000 0.207 28 L C 2.491 179.344 176.870 -0.028 0.000 1.078 28 L CA 1.725 56.536 54.840 -0.048 0.000 0.749 28 L CB -0.460 41.556 42.059 -0.072 0.000 0.901 28 L HN 0.076 nan 8.230 nan 0.000 0.433 29 K N -0.561 119.839 120.400 -0.000 0.000 2.103 29 K HA -0.207 4.111 4.320 -0.003 0.000 0.207 29 K C 1.951 178.591 176.600 0.065 0.000 1.048 29 K CA 1.807 58.122 56.287 0.047 0.000 0.930 29 K CB -0.131 32.422 32.500 0.090 0.000 0.716 29 K HN 0.448 nan 8.250 nan 0.000 0.444 30 E N 0.299 120.520 120.200 0.035 0.000 2.077 30 E HA -0.174 4.174 4.350 -0.003 0.000 0.193 30 E C 1.999 178.599 176.600 -0.000 0.000 0.989 30 E CA 1.036 57.448 56.400 0.020 0.000 0.800 30 E CB -0.069 29.637 29.700 0.010 0.000 0.746 30 E HN 0.331 nan 8.360 nan 0.000 0.452 31 A N 0.685 123.495 122.820 -0.016 0.000 1.969 31 A HA -0.091 4.227 4.320 -0.003 0.000 0.218 31 A C 2.253 179.812 177.584 -0.042 0.000 1.169 31 A CA 0.880 52.896 52.037 -0.035 0.000 0.635 31 A CB -0.215 18.754 19.000 -0.052 0.000 0.810 31 A HN 0.202 nan 8.150 nan 0.000 0.445 32 V N -0.771 119.123 119.914 -0.033 0.000 3.649 32 V HA 0.122 4.240 4.120 -0.003 0.000 0.275 32 V C 0.696 176.771 176.094 -0.032 0.000 1.281 32 V CA 1.064 63.333 62.300 -0.051 0.000 1.143 32 V CB -0.960 30.833 31.823 -0.049 0.000 0.892 32 V HN 0.610 nan 8.190 nan 0.000 0.441 33 M N -1.634 117.966 119.600 -0.000 0.000 2.732 33 M HA -0.219 4.259 4.480 -0.003 0.000 0.207 33 M C -0.178 176.139 176.300 0.027 0.000 0.513 33 M CA 0.529 55.825 55.300 -0.007 0.000 0.652 33 M CB -1.800 30.766 32.600 -0.056 0.000 2.410 33 M HN 0.352 nan 8.290 nan 0.000 0.660 34 F N 1.510 121.423 119.950 -0.062 0.000 2.411 34 F HA 0.571 5.097 4.527 -0.002 0.000 0.350 34 F C 0.869 176.646 175.800 -0.038 0.000 1.114 34 F CA 0.740 58.712 58.000 -0.046 0.000 1.135 34 F CB 0.838 39.822 39.000 -0.027 0.000 1.120 34 F HN 0.165 nan 8.300 nan 0.000 0.495 35 T N 1.925 116.306 114.554 -0.289 0.000 2.742 35 T HA 0.609 4.958 4.350 -0.003 0.000 0.282 35 T C 0.912 175.461 174.700 -0.252 0.000 1.025 35 T CA -0.283 61.728 62.100 -0.149 0.000 1.020 35 T CB 1.180 69.981 68.868 -0.112 0.000 1.317 35 T HN 0.605 nan 8.240 nan 0.000 0.538 36 A N 0.281 123.029 122.820 -0.120 0.000 1.978 36 A HA -0.079 4.239 4.320 -0.003 0.000 0.220 36 A C 2.142 179.636 177.584 -0.151 0.000 1.170 36 A CA 1.599 53.567 52.037 -0.116 0.000 0.636 36 A CB -1.010 17.951 19.000 -0.065 0.000 0.810 36 A HN 0.834 nan 8.150 nan 0.000 0.448 37 E N 0.729 120.848 120.200 -0.136 0.000 2.077 37 E HA -0.173 4.175 4.350 -0.003 0.000 0.193 37 E C 1.419 177.973 176.600 -0.076 0.000 0.989 37 E CA 1.389 57.755 56.400 -0.057 0.000 0.800 37 E CB -0.486 29.203 29.700 -0.019 0.000 0.746 37 E HN 0.671 nan 8.360 nan 0.000 0.452 38 D N 0.598 120.785 120.400 -0.355 0.000 2.144 38 D HA -0.144 4.494 4.640 -0.003 0.000 0.200 38 D C 1.884 177.918 176.300 -0.444 0.000 0.978 38 D CA 0.628 54.310 54.000 -0.530 0.000 0.833 38 D CB -0.047 40.029 40.800 -1.207 0.000 0.961 38 D HN 0.340 nan 8.370 nan 0.000 0.470 39 E N 1.231 121.162 120.200 -0.448 0.000 2.085 39 E HA -0.232 4.116 4.350 -0.003 0.000 0.194 39 E C 2.014 178.525 176.600 -0.148 0.000 0.994 39 E CA 1.032 57.328 56.400 -0.174 0.000 0.801 39 E CB 0.081 29.707 29.700 -0.124 0.000 0.743 39 E HN 0.275 nan 8.360 nan 0.000 0.453 40 E N -0.691 119.402 120.200 -0.179 0.000 2.058 40 E HA -0.233 4.115 4.350 -0.003 0.000 0.194 40 E C 1.766 178.176 176.600 -0.316 0.000 0.997 40 E CA 1.457 57.694 56.400 -0.271 0.000 0.801 40 E CB -0.202 29.277 29.700 -0.369 0.000 0.746 40 E HN 0.430 nan 8.360 nan 0.000 0.450 41 Y N -0.432 119.810 120.300 -0.098 0.000 2.420 41 Y HA -0.025 4.524 4.550 -0.003 0.000 0.292 41 Y C 2.129 178.021 175.900 -0.014 0.000 1.119 41 Y CA 0.467 58.531 58.100 -0.061 0.000 1.229 41 Y CB 0.095 38.521 38.460 -0.057 0.000 1.026 41 Y HN 0.147 nan 8.280 nan 0.000 0.554 42 I N 0.256 120.902 120.570 0.127 0.000 2.394 42 I HA -0.288 3.880 4.170 -0.003 0.000 0.251 42 I C 2.035 178.206 176.117 0.089 0.000 1.136 42 I CA 1.598 62.998 61.300 0.166 0.000 1.425 42 I CB -0.220 37.920 38.000 0.233 0.000 1.079 42 I HN 0.213 nan 8.210 nan 0.000 0.425 43 Q N -0.124 119.677 119.800 0.002 0.000 2.119 43 Q HA -0.203 4.136 4.340 -0.003 0.000 0.201 43 Q C 2.116 178.091 176.000 -0.043 0.000 0.972 43 Q CA 1.354 57.137 55.803 -0.033 0.000 0.847 43 Q CB -0.096 28.594 28.738 -0.080 0.000 0.903 43 Q HN 0.465 nan 8.270 nan 0.000 0.433 44 K N 0.298 120.654 120.400 -0.073 0.000 2.211 44 K HA -0.046 4.272 4.320 -0.003 0.000 0.203 44 K C 2.020 178.591 176.600 -0.050 0.000 1.050 44 K CA 0.866 57.096 56.287 -0.095 0.000 0.945 44 K CB -0.062 32.344 32.500 -0.157 0.000 0.732 44 K HN 0.119 nan 8.250 nan 0.000 0.451 45 A N 1.521 124.350 122.820 0.015 0.000 2.024 45 A HA -0.109 4.209 4.320 -0.003 0.000 0.220 45 A C 2.260 179.848 177.584 0.007 0.000 1.164 45 A CA 1.792 53.847 52.037 0.029 0.000 0.643 45 A CB -1.184 17.869 19.000 0.089 0.000 0.806 45 A HN 0.417 nan 8.150 nan 0.000 0.451 46 G N 0.066 108.873 108.800 0.011 0.000 2.764 46 G HA2 -0.357 3.601 3.960 -0.003 0.000 0.219 46 G HA3 -0.357 3.601 3.960 -0.003 0.000 0.219 46 G C 1.340 176.237 174.900 -0.005 0.000 1.259 46 G CA 1.228 46.330 45.100 0.003 0.000 0.793 46 G HN 0.651 nan 8.290 nan 0.000 0.633 47 E N -0.237 119.963 120.200 0.000 0.000 2.160 47 E HA -0.085 4.263 4.350 -0.003 0.000 0.195 47 E C 2.753 179.373 176.600 0.033 0.000 0.991 47 E CA 0.945 57.355 56.400 0.017 0.000 0.810 47 E CB -0.148 29.571 29.700 0.032 0.000 0.742 47 E HN 0.317 nan 8.360 nan 0.000 0.466 48 V N 1.135 121.074 119.914 0.042 0.000 2.307 48 V HA -0.227 3.891 4.120 -0.003 0.000 0.245 48 V C 2.131 178.231 176.094 0.011 0.000 1.045 48 V CA 1.497 63.836 62.300 0.066 0.000 1.024 48 V CB -0.290 31.583 31.823 0.083 0.000 0.651 48 V HN 0.271 nan 8.190 nan 0.000 0.449 49 L N -0.605 120.598 121.223 -0.034 0.000 2.446 49 L HA 0.022 4.360 4.340 -0.003 0.000 0.219 49 L C 2.395 179.203 176.870 -0.102 0.000 1.116 49 L CA 0.641 55.421 54.840 -0.099 0.000 0.844 49 L CB -0.457 41.501 42.059 -0.168 0.000 0.970 49 L HN 0.382 nan 8.230 nan 0.000 0.457 50 E N 1.029 121.193 120.200 -0.061 0.000 2.086 50 E HA -0.288 4.060 4.350 -0.003 0.000 0.205 50 E C 0.980 177.539 176.600 -0.068 0.000 1.027 50 E CA 1.946 58.313 56.400 -0.056 0.000 0.830 50 E CB 0.136 29.818 29.700 -0.030 0.000 0.751 50 E HN 0.465 nan 8.360 nan 0.000 0.456 51 D N -0.549 119.817 120.400 -0.055 0.000 2.349 51 D HA -0.039 4.599 4.640 -0.003 0.000 0.224 51 D C 0.963 177.219 176.300 -0.074 0.000 1.029 51 D CA 0.499 54.466 54.000 -0.054 0.000 0.879 51 D CB 0.240 41.021 40.800 -0.032 0.000 0.906 51 D HN 0.365 nan 8.370 nan 0.000 0.528 52 Q N -0.077 119.656 119.800 -0.111 0.000 2.217 52 Q HA 0.111 4.449 4.340 -0.003 0.000 0.217 52 Q C 1.838 177.651 176.000 -0.311 0.000 0.844 52 Q CA -0.059 55.653 55.803 -0.151 0.000 0.957 52 Q CB 1.258 29.940 28.738 -0.093 0.000 1.127 52 Q HN 0.042 nan 8.270 nan 0.000 0.503 53 V N 1.443 121.191 119.914 -0.277 0.000 2.490 53 V HA -0.231 3.887 4.120 -0.003 0.000 0.250 53 V C 2.078 177.955 176.094 -0.362 0.000 1.061 53 V CA 1.692 63.783 62.300 -0.348 0.000 1.064 53 V CB -0.240 31.449 31.823 -0.223 0.000 0.670 53 V HN 0.350 nan 8.190 nan 0.000 0.461 54 E N -0.274 119.775 120.200 -0.251 0.000 2.106 54 E HA -0.179 4.170 4.350 -0.003 0.000 0.192 54 E C 2.234 178.687 176.600 -0.245 0.000 0.984 54 E CA 0.852 57.122 56.400 -0.216 0.000 0.806 54 E CB -0.172 29.449 29.700 -0.131 0.000 0.750 54 E HN 0.596 nan 8.360 nan 0.000 0.458 55 E N 0.640 120.696 120.200 -0.240 0.000 2.106 55 E HA -0.074 4.275 4.350 -0.003 0.000 0.192 55 E C 2.319 178.674 176.600 -0.409 0.000 0.984 55 E CA 0.351 56.650 56.400 -0.169 0.000 0.806 55 E CB -0.120 29.608 29.700 0.048 0.000 0.750 55 E HN 0.321 nan 8.360 nan 0.000 0.458 56 I N 0.557 120.579 120.570 -0.914 0.000 2.179 56 I HA -0.282 3.886 4.170 -0.003 0.000 0.242 56 I C 2.262 177.741 176.117 -1.063 0.000 1.088 56 I CA 0.758 61.218 61.300 -1.400 0.000 1.357 56 I CB -0.220 36.815 38.000 -1.609 0.000 1.051 56 I HN 0.062 nan 8.210 nan 0.000 0.409 57 L N 0.418 121.185 121.223 -0.760 0.000 2.131 57 L HA -0.225 4.114 4.340 -0.003 0.000 0.210 57 L C 2.008 178.724 176.870 -0.256 0.000 1.092 57 L CA 1.733 56.258 54.840 -0.524 0.000 0.759 57 L CB -0.836 40.918 42.059 -0.509 0.000 0.903 57 L HN 0.210 nan 8.230 nan 0.000 0.435 58 D N -1.165 119.117 120.400 -0.195 0.000 2.123 58 D HA -0.168 4.470 4.640 -0.003 0.000 0.196 58 D C 2.087 178.430 176.300 0.073 0.000 0.992 58 D CA 1.766 55.751 54.000 -0.025 0.000 0.833 58 D CB -0.176 40.614 40.800 -0.018 0.000 0.954 58 D HN 0.299 nan 8.370 nan 0.000 0.455 59 T N 0.202 114.762 114.554 0.010 0.000 2.737 59 T HA -0.142 4.207 4.350 -0.003 0.000 0.265 59 T C 1.686 176.585 174.700 0.332 0.000 1.038 59 T CA 0.827 63.009 62.100 0.136 0.000 1.144 59 T CB -0.190 68.743 68.868 0.109 0.000 0.866 59 T HN 0.215 nan 8.240 nan 0.000 0.434 60 W N 0.582 121.978 121.300 0.161 0.000 2.379 60 W HA 0.070 4.728 4.660 -0.003 0.000 0.307 60 W C 2.128 178.930 176.519 0.473 0.000 1.200 60 W CA -0.113 57.404 57.345 0.287 0.000 1.297 60 W CB -1.473 28.112 29.460 0.208 0.000 1.140 60 W HN 0.276 nan 8.180 nan 0.000 0.507 61 Y N 0.530 121.057 120.300 0.378 0.000 2.274 61 Y HA -0.070 4.478 4.550 -0.003 0.000 0.290 61 Y C 2.607 178.630 175.900 0.205 0.000 1.145 61 Y CA 1.054 59.299 58.100 0.241 0.000 1.203 61 Y CB -1.378 37.149 38.460 0.112 0.000 0.984 61 Y HN -0.069 nan 8.280 nan 0.000 0.533 62 G N -0.910 108.112 108.800 0.370 0.000 2.418 62 G HA2 -0.308 3.650 3.960 -0.003 0.000 0.217 62 G HA3 -0.308 3.650 3.960 -0.003 0.000 0.217 62 G C 1.705 176.803 174.900 0.330 0.000 1.158 62 G CA 0.770 46.036 45.100 0.277 0.000 0.771 62 G HN 0.382 nan 8.290 nan 0.000 0.545 63 F N 1.444 121.556 119.950 0.269 0.000 2.075 63 F HA -0.085 4.441 4.527 -0.002 0.000 0.297 63 F C 2.710 178.720 175.800 0.350 0.000 1.113 63 F CA 1.400 59.574 58.000 0.291 0.000 1.218 63 F CB -0.532 38.594 39.000 0.211 0.000 0.984 63 F HN 0.005 nan 8.300 nan 0.000 0.472 64 V N 0.501 120.539 119.914 0.207 0.000 2.287 64 V HA -0.259 3.859 4.120 -0.003 0.000 0.248 64 V C 2.755 178.895 176.094 0.077 0.000 1.053 64 V CA 2.053 64.423 62.300 0.117 0.000 1.027 64 V CB -1.727 30.247 31.823 0.252 0.000 0.646 64 V HN 0.550 nan 8.190 nan 0.000 0.447 65 G N -0.201 108.638 108.800 0.066 0.000 2.471 65 G HA2 -0.209 3.749 3.960 -0.003 0.000 0.219 65 G HA3 -0.209 3.749 3.960 -0.003 0.000 0.219 65 G C 1.656 176.564 174.900 0.012 0.000 1.125 65 G CA 1.152 46.262 45.100 0.017 0.000 0.775 65 G HN 0.669 nan 8.290 nan 0.000 0.548 66 S N -0.728 114.984 115.700 0.021 0.000 2.593 66 S HA 0.165 4.633 4.470 -0.003 0.000 0.217 66 S C 0.280 174.686 174.600 -0.323 0.000 0.966 66 S CA -0.389 57.745 58.200 -0.110 0.000 0.914 66 S CB -0.089 63.054 63.200 -0.095 0.000 0.776 66 S HN 0.394 nan 8.310 nan 0.000 0.523 67 H N 1.423 120.439 119.070 -0.090 0.000 2.792 67 H HA 0.412 4.966 4.556 -0.003 0.000 0.298 67 H C -2.220 173.074 175.328 -0.058 0.000 1.042 67 H CA -1.725 54.275 56.048 -0.081 0.000 1.300 67 H CB 1.452 31.110 29.762 -0.172 0.000 1.431 67 H HN 0.055 nan 8.280 nan 0.000 0.496 68 P HA -0.236 nan 4.420 nan 0.000 0.217 68 P C 1.153 178.362 177.300 -0.151 0.000 1.151 68 P CA 1.452 64.488 63.100 -0.107 0.000 0.849 68 P CB 0.291 31.865 31.700 -0.211 0.000 0.787 69 H N -1.782 117.273 119.070 -0.025 0.000 2.546 69 H HA 0.100 4.654 4.556 -0.003 0.000 0.277 69 H C 1.862 177.121 175.328 -0.115 0.000 1.004 69 H CA 0.856 56.831 56.048 -0.122 0.000 1.231 69 H CB -0.141 29.550 29.762 -0.118 0.000 1.382 69 H HN 0.223 nan 8.280 nan 0.000 0.580 70 L N -0.513 120.760 121.223 0.083 0.000 2.286 70 L HA -0.049 4.289 4.340 -0.003 0.000 0.203 70 L C 2.311 179.317 176.870 0.226 0.000 1.068 70 L CA 0.082 55.014 54.840 0.152 0.000 0.811 70 L CB -0.146 41.980 42.059 0.112 0.000 0.989 70 L HN 0.094 nan 8.230 nan 0.000 0.467 71 L N -0.320 120.991 121.223 0.147 0.000 2.187 71 L HA -0.259 4.079 4.340 -0.003 0.000 0.213 71 L C 2.438 179.386 176.870 0.131 0.000 1.100 71 L CA 1.645 56.575 54.840 0.149 0.000 0.765 71 L CB -0.807 41.284 42.059 0.053 0.000 0.904 71 L HN 0.212 nan 8.230 nan 0.000 0.437 72 Y N -0.395 119.826 120.300 -0.132 0.000 2.133 72 Y HA -0.409 4.139 4.550 -0.003 0.000 0.279 72 Y C 2.026 177.744 175.900 -0.304 0.000 1.209 72 Y CA 2.380 60.307 58.100 -0.289 0.000 1.152 72 Y CB -0.749 37.406 38.460 -0.509 0.000 0.961 72 Y HN 0.357 nan 8.280 nan 0.000 0.512 73 Y N -2.021 118.250 120.300 -0.047 0.000 2.574 73 Y HA -0.109 4.439 4.550 -0.003 0.000 0.294 73 Y C 1.327 177.018 175.900 -0.349 0.000 1.142 73 Y CA 1.058 58.999 58.100 -0.265 0.000 1.314 73 Y CB -0.575 37.731 38.460 -0.256 0.000 0.991 73 Y HN 0.134 nan 8.280 nan 0.000 0.555 74 F N -0.892 119.033 119.950 -0.041 0.000 2.653 74 F HA 0.143 4.668 4.527 -0.003 0.000 0.304 74 F C 1.067 176.900 175.800 0.056 0.000 1.092 74 F CA -0.524 57.459 58.000 -0.029 0.000 1.279 74 F CB -0.214 38.670 39.000 -0.193 0.000 1.044 74 F HN -0.238 nan 8.300 nan 0.000 0.564 75 T N -2.217 112.374 114.554 0.063 0.000 2.913 75 T HA 0.431 4.779 4.350 -0.003 0.000 0.287 75 T C 0.606 175.290 174.700 -0.025 0.000 1.008 75 T CA -0.678 61.423 62.100 0.001 0.000 1.067 75 T CB 1.430 70.249 68.868 -0.082 0.000 0.996 75 T HN -0.063 nan 8.240 nan 0.000 0.513 76 S N 3.163 118.858 115.700 -0.008 0.000 2.608 76 S HA 0.227 4.695 4.470 -0.003 0.000 0.261 76 S C -1.300 173.266 174.600 -0.056 0.000 1.314 76 S CA -1.085 57.094 58.200 -0.034 0.000 0.992 76 S CB 0.543 63.735 63.200 -0.014 0.000 0.935 76 S HN 0.621 nan 8.310 nan 0.000 0.564 77 P HA -0.148 nan 4.420 nan 0.000 0.217 77 P C 0.721 178.006 177.300 -0.026 0.000 1.148 77 P CA 1.132 64.203 63.100 -0.047 0.000 0.828 77 P CB -0.127 31.548 31.700 -0.041 0.000 0.783 78 D N -1.928 118.459 120.400 -0.021 0.000 2.363 78 D HA 0.038 4.676 4.640 -0.003 0.000 0.226 78 D C 1.439 177.736 176.300 -0.007 0.000 1.020 78 D CA 0.859 54.852 54.000 -0.011 0.000 0.892 78 D CB -1.007 39.788 40.800 -0.009 0.000 0.900 78 D HN 0.254 nan 8.370 nan 0.000 0.531 79 G N -0.287 108.507 108.800 -0.010 0.000 2.175 79 G HA2 -0.249 3.709 3.960 -0.003 0.000 0.244 79 G HA3 -0.249 3.709 3.960 -0.003 0.000 0.244 79 G C 0.456 175.354 174.900 -0.004 0.000 0.982 79 G CA 0.427 45.525 45.100 -0.002 0.000 0.641 79 G HN 0.829 nan 8.290 nan 0.000 0.527 80 T N -0.359 114.193 114.554 -0.003 0.000 2.909 80 T HA 0.657 5.005 4.350 -0.003 0.000 0.286 80 T C -2.555 172.153 174.700 0.014 0.000 1.002 80 T CA -1.745 60.356 62.100 0.003 0.000 1.074 80 T CB 2.416 71.286 68.868 0.004 0.000 0.984 80 T HN 0.047 nan 8.240 nan 0.000 0.495 81 P HA 0.156 nan 4.420 nan 0.000 0.268 81 P C -0.397 176.939 177.300 0.061 0.000 1.204 81 P CA -0.354 62.770 63.100 0.039 0.000 0.768 81 P CB 0.279 31.980 31.700 0.001 0.000 0.842 82 N N 3.425 122.200 118.700 0.125 0.000 2.415 82 N HA -0.012 4.726 4.740 -0.003 0.000 0.246 82 N C 0.819 176.420 175.510 0.152 0.000 1.078 82 N CA 0.115 53.252 53.050 0.145 0.000 0.942 82 N CB 0.241 38.847 38.487 0.200 0.000 1.140 82 N HN 0.223 nan 8.380 nan 0.000 0.501 83 E N 3.137 123.392 120.200 0.092 0.000 2.150 83 E HA -0.188 4.161 4.350 -0.003 0.000 0.193 83 E C 1.280 177.947 176.600 0.111 0.000 0.985 83 E CA 0.851 57.297 56.400 0.076 0.000 0.814 83 E CB 0.151 29.882 29.700 0.052 0.000 0.752 83 E HN 0.675 nan 8.360 nan 0.000 0.466 84 K N 0.015 120.491 120.400 0.126 0.000 2.057 84 K HA -0.191 4.127 4.320 -0.003 0.000 0.207 84 K C 2.211 178.948 176.600 0.228 0.000 1.049 84 K CA 0.961 57.332 56.287 0.139 0.000 0.931 84 K CB -0.210 32.352 32.500 0.102 0.000 0.714 84 K HN 0.009 nan 8.250 nan 0.000 0.440 85 Y N 1.700 122.061 120.300 0.101 0.000 2.114 85 Y HA -0.180 4.368 4.550 -0.003 0.000 0.284 85 Y C 1.839 177.879 175.900 0.233 0.000 1.143 85 Y CA 1.348 59.544 58.100 0.160 0.000 1.135 85 Y CB -0.670 37.894 38.460 0.174 0.000 0.980 85 Y HN 0.021 nan 8.280 nan 0.000 0.499 86 L N -0.361 120.970 121.223 0.180 0.000 2.013 86 L HA -0.286 4.052 4.340 -0.003 0.000 0.212 86 L C 2.732 179.720 176.870 0.198 0.000 1.073 86 L CA 1.599 56.406 54.840 -0.056 0.000 0.753 86 L CB -0.916 41.008 42.059 -0.226 0.000 0.890 86 L HN 0.275 nan 8.230 nan 0.000 0.432 87 A N -0.585 122.343 122.820 0.180 0.000 1.898 87 A HA -0.090 4.228 4.320 -0.003 0.000 0.216 87 A C 2.478 180.165 177.584 0.172 0.000 1.181 87 A CA 1.519 53.655 52.037 0.165 0.000 0.620 87 A CB -0.676 18.395 19.000 0.119 0.000 0.819 87 A HN 0.405 nan 8.150 nan 0.000 0.442 88 A N -0.562 122.377 122.820 0.198 0.000 1.898 88 A HA 0.042 4.361 4.320 -0.003 0.000 0.216 88 A C 2.193 179.912 177.584 0.225 0.000 1.181 88 A CA 1.669 53.824 52.037 0.197 0.000 0.620 88 A CB -0.840 18.287 19.000 0.212 0.000 0.819 88 A HN 0.357 nan 8.150 nan 0.000 0.442 89 V N 0.083 120.161 119.914 0.272 0.000 2.427 89 V HA -0.236 3.882 4.120 -0.003 0.000 0.248 89 V C 2.606 178.904 176.094 0.340 0.000 1.051 89 V CA 2.152 64.628 62.300 0.294 0.000 1.048 89 V CB -0.826 31.193 31.823 0.327 0.000 0.666 89 V HN 0.661 nan 8.190 nan 0.000 0.456 90 R N 0.385 121.071 120.500 0.310 0.000 2.091 90 R HA -0.216 4.123 4.340 -0.003 0.000 0.238 90 R C 2.353 178.733 176.300 0.133 0.000 1.136 90 R CA 1.797 57.977 56.100 0.133 0.000 0.959 90 R CB -0.162 30.092 30.300 -0.075 0.000 0.856 90 R HN 0.485 nan 8.270 nan 0.000 0.437 91 K N -0.255 120.223 120.400 0.131 0.000 2.097 91 K HA -0.120 4.198 4.320 -0.003 0.000 0.205 91 K C 2.245 178.923 176.600 0.130 0.000 1.050 91 K CA 1.431 57.774 56.287 0.094 0.000 0.938 91 K CB -0.059 32.488 32.500 0.078 0.000 0.718 91 K HN 0.242 nan 8.250 nan 0.000 0.442 92 R N -0.290 120.340 120.500 0.216 0.000 2.115 92 R HA -0.047 4.291 4.340 -0.003 0.000 0.226 92 R C 2.188 178.756 176.300 0.446 0.000 1.100 92 R CA 0.767 57.039 56.100 0.286 0.000 0.980 92 R CB -0.226 30.279 30.300 0.342 0.000 0.875 92 R HN 0.135 nan 8.270 nan 0.000 0.445 93 F N 1.886 122.000 119.950 0.273 0.000 2.146 93 F HA -0.071 4.454 4.527 -0.003 0.000 0.298 93 F C 2.078 178.150 175.800 0.454 0.000 1.096 93 F CA 0.963 59.195 58.000 0.386 0.000 1.275 93 F CB -0.476 38.720 39.000 0.326 0.000 1.008 93 F HN -0.147 nan 8.300 nan 0.000 0.480 94 S N 0.298 116.198 115.700 0.333 0.000 2.359 94 S HA -0.235 4.233 4.470 -0.003 0.000 0.224 94 S C 2.055 176.764 174.600 0.182 0.000 1.035 94 S CA 1.493 59.771 58.200 0.130 0.000 1.018 94 S CB -0.339 62.859 63.200 -0.003 0.000 0.876 94 S HN 0.267 nan 8.310 nan 0.000 0.448 95 R N 0.603 121.204 120.500 0.169 0.000 2.096 95 R HA -0.095 4.243 4.340 -0.003 0.000 0.235 95 R C 1.798 178.263 176.300 0.276 0.000 1.127 95 R CA 1.494 57.639 56.100 0.075 0.000 0.968 95 R CB -0.985 29.178 30.300 -0.228 0.000 0.861 95 R HN 0.597 nan 8.270 nan 0.000 0.440 96 W N 0.517 122.016 121.300 0.332 0.000 2.342 96 W HA -0.128 4.530 4.660 -0.003 0.000 0.297 96 W C 1.459 178.278 176.519 0.499 0.000 1.213 96 W CA 1.698 59.335 57.345 0.486 0.000 1.251 96 W CB -0.186 29.650 29.460 0.626 0.000 1.136 96 W HN 0.115 nan 8.180 nan 0.000 0.526 97 I N 0.460 121.271 120.570 0.401 0.000 2.208 97 I HA -0.368 3.800 4.170 -0.003 0.000 0.245 97 I C 2.394 178.552 176.117 0.069 0.000 1.097 97 I CA 1.554 62.956 61.300 0.171 0.000 1.363 97 I CB -0.756 37.339 38.000 0.159 0.000 1.051 97 I HN 0.022 nan 8.210 nan 0.000 0.413 98 L N -0.071 121.196 121.223 0.073 0.000 2.056 98 L HA -0.189 4.150 4.340 -0.003 0.000 0.207 98 L C 2.167 179.078 176.870 0.068 0.000 1.078 98 L CA 1.088 55.955 54.840 0.045 0.000 0.749 98 L CB -0.765 41.304 42.059 0.017 0.000 0.901 98 L HN 0.229 nan 8.230 nan 0.000 0.433 99 D N -0.218 120.239 120.400 0.095 0.000 2.117 99 D HA -0.154 4.485 4.640 -0.003 0.000 0.197 99 D C 2.188 178.627 176.300 0.232 0.000 0.987 99 D CA 1.684 55.772 54.000 0.148 0.000 0.829 99 D CB -0.232 40.716 40.800 0.247 0.000 0.961 99 D HN 0.233 nan 8.370 nan 0.000 0.460 100 T N 0.319 114.939 114.554 0.109 0.000 2.759 100 T HA -0.131 4.217 4.350 -0.003 0.000 0.269 100 T C 2.142 177.008 174.700 0.276 0.000 1.042 100 T CA 1.800 64.000 62.100 0.167 0.000 1.140 100 T CB -0.153 68.587 68.868 -0.213 0.000 0.864 100 T HN 0.223 nan 8.240 nan 0.000 0.455 101 S N 1.318 117.139 115.700 0.201 0.000 2.406 101 S HA 0.073 4.541 4.470 -0.003 0.000 0.224 101 S C 1.929 176.577 174.600 0.081 0.000 1.030 101 S CA 0.293 58.588 58.200 0.160 0.000 0.958 101 S CB -0.181 63.096 63.200 0.128 0.000 0.811 101 S HN 0.358 nan 8.310 nan 0.000 0.489 102 N N 0.995 119.742 118.700 0.078 0.000 2.278 102 N HA 0.127 4.866 4.740 -0.003 0.000 0.181 102 N C 0.166 175.699 175.510 0.038 0.000 1.023 102 N CA 0.422 53.496 53.050 0.039 0.000 0.862 102 N CB 0.039 38.544 38.487 0.031 0.000 1.003 102 N HN 0.228 nan 8.380 nan 0.000 0.431 103 R N 1.469 122.032 120.500 0.104 0.000 2.543 103 R HA 0.085 4.424 4.340 -0.003 0.000 0.277 103 R C 0.203 176.540 176.300 0.062 0.000 1.074 103 R CA -0.036 56.152 56.100 0.146 0.000 1.076 103 R CB 0.424 30.925 30.300 0.337 0.000 0.993 103 R HN 0.020 nan 8.270 nan 0.000 0.459 104 S N 2.156 117.893 115.700 0.062 0.000 2.549 104 S HA 0.057 4.525 4.470 -0.003 0.000 0.283 104 S C -0.429 174.210 174.600 0.065 0.000 1.320 104 S CA -0.380 57.810 58.200 -0.017 0.000 1.058 104 S CB 0.182 63.406 63.200 0.040 0.000 0.882 104 S HN 0.297 nan 8.310 nan 0.000 0.498 105 Y N 5.042 125.128 120.300 -0.357 0.000 2.632 105 Y HA 0.255 4.803 4.550 -0.003 0.000 0.336 105 Y C 0.647 176.499 175.900 -0.080 0.000 1.237 105 Y CA -1.856 55.882 58.100 -0.603 0.000 1.595 105 Y CB -1.020 36.775 38.460 -1.110 0.000 1.508 105 Y HN 0.698 nan 8.280 nan 0.000 0.480 106 D N -0.785 119.796 120.400 0.302 0.000 2.666 106 D HA 0.157 4.795 4.640 -0.003 0.000 0.252 106 D C 1.044 177.533 176.300 0.315 0.000 1.143 106 D CA -0.693 53.460 54.000 0.256 0.000 1.096 106 D CB 0.404 41.320 40.800 0.194 0.000 1.260 106 D HN 0.065 nan 8.370 nan 0.000 0.633 107 Q N -0.365 119.564 119.800 0.215 0.000 2.119 107 Q HA 0.011 4.349 4.340 -0.003 0.000 0.201 107 Q C 1.925 178.020 176.000 0.158 0.000 0.972 107 Q CA 2.412 58.322 55.803 0.179 0.000 0.847 107 Q CB -0.797 28.005 28.738 0.108 0.000 0.903 107 Q HN 0.566 nan 8.270 nan 0.000 0.433 108 A N -0.668 122.240 122.820 0.146 0.000 1.908 108 A HA -0.194 4.125 4.320 -0.003 0.000 0.218 108 A C 1.906 179.471 177.584 -0.032 0.000 1.181 108 A CA 1.442 53.502 52.037 0.038 0.000 0.627 108 A CB -1.294 17.750 19.000 0.073 0.000 0.818 108 A HN 0.725 nan 8.150 nan 0.000 0.445 109 W N 0.603 121.912 121.300 0.015 0.000 2.355 109 W HA -0.152 4.507 4.660 -0.003 0.000 0.309 109 W C 1.798 178.391 176.519 0.122 0.000 1.206 109 W CA 1.920 59.328 57.345 0.105 0.000 1.284 109 W CB -0.308 29.324 29.460 0.287 0.000 1.145 109 W HN 0.255 nan 8.180 nan 0.000 0.502 110 L N 0.343 121.749 121.223 0.305 0.000 2.083 110 L HA -0.244 4.094 4.340 -0.003 0.000 0.209 110 L C 2.106 179.073 176.870 0.162 0.000 1.083 110 L CA 1.667 56.651 54.840 0.241 0.000 0.752 110 L CB -0.917 41.385 42.059 0.406 0.000 0.899 110 L HN -0.079 nan 8.230 nan 0.000 0.433 111 D N -1.016 119.418 120.400 0.055 0.000 2.178 111 D HA -0.217 4.421 4.640 -0.003 0.000 0.201 111 D C 1.907 178.212 176.300 0.009 0.000 0.980 111 D CA 1.214 55.214 54.000 0.000 0.000 0.842 111 D CB -0.127 40.653 40.800 -0.033 0.000 0.948 111 D HN 0.282 nan 8.370 nan 0.000 0.472 112 Y N 1.367 121.519 120.300 -0.246 0.000 2.395 112 Y HA -0.101 4.447 4.550 -0.003 0.000 0.293 112 Y C 2.117 177.922 175.900 -0.157 0.000 1.123 112 Y CA 0.904 58.849 58.100 -0.258 0.000 1.227 112 Y CB 0.146 38.355 38.460 -0.419 0.000 1.012 112 Y HN -0.149 nan 8.280 nan 0.000 0.552 113 Q N -1.113 118.604 119.800 -0.139 0.000 2.119 113 Q HA -0.232 4.106 4.340 -0.003 0.000 0.201 113 Q C 2.031 178.087 176.000 0.093 0.000 0.972 113 Q CA 1.551 57.344 55.803 -0.017 0.000 0.847 113 Q CB -1.169 27.510 28.738 -0.097 0.000 0.903 113 Q HN 0.642 nan 8.270 nan 0.000 0.433 114 Y N 2.067 122.384 120.300 0.027 0.000 2.128 114 Y HA -0.264 4.284 4.550 -0.003 0.000 0.284 114 Y C 2.355 178.125 175.900 -0.218 0.000 1.154 114 Y CA 2.093 60.152 58.100 -0.068 0.000 1.149 114 Y CB -0.175 38.099 38.460 -0.310 0.000 0.976 114 Y HN 0.141 nan 8.280 nan 0.000 0.505 115 E N 0.397 120.365 120.200 -0.387 0.000 2.058 115 E HA -0.202 4.146 4.350 -0.003 0.000 0.194 115 E C 2.085 178.309 176.600 -0.627 0.000 0.997 115 E CA 2.165 58.234 56.400 -0.551 0.000 0.801 115 E CB -0.616 28.753 29.700 -0.551 0.000 0.746 115 E HN 0.628 nan 8.360 nan 0.000 0.450 116 I N -0.053 120.065 120.570 -0.753 0.000 2.226 116 I HA -0.182 3.987 4.170 -0.003 0.000 0.245 116 I C 2.392 178.067 176.117 -0.737 0.000 1.100 116 I CA 1.173 61.973 61.300 -0.833 0.000 1.374 116 I CB -0.674 36.673 38.000 -1.088 0.000 1.057 116 I HN 0.282 nan 8.210 nan 0.000 0.413 117 G N 1.202 109.584 108.800 -0.697 0.000 2.446 117 G HA2 -0.211 3.747 3.960 -0.003 0.000 0.217 117 G HA3 -0.211 3.747 3.960 -0.003 0.000 0.217 117 G C 1.711 176.517 174.900 -0.156 0.000 1.168 117 G CA 0.541 45.491 45.100 -0.250 0.000 0.771 117 G HN 0.273 nan 8.290 nan 0.000 0.551 118 L N -0.305 120.710 121.223 -0.346 0.000 2.079 118 L HA -0.088 4.250 4.340 -0.003 0.000 0.210 118 L C 3.131 179.871 176.870 -0.217 0.000 1.081 118 L CA 1.098 55.747 54.840 -0.318 0.000 0.752 118 L CB -0.283 41.486 42.059 -0.483 0.000 0.896 118 L HN 0.186 nan 8.230 nan 0.000 0.433 119 R N -1.387 118.954 120.500 -0.265 0.000 2.193 119 R HA -0.085 4.253 4.340 -0.003 0.000 0.213 119 R C 2.073 178.204 176.300 -0.282 0.000 1.055 119 R CA 0.714 56.653 56.100 -0.267 0.000 0.995 119 R CB -0.190 29.916 30.300 -0.323 0.000 0.893 119 R HN 0.424 nan 8.270 nan 0.000 0.459 120 H N -1.428 117.518 119.070 -0.206 0.000 2.436 120 H HA -0.004 4.550 4.556 -0.003 0.000 0.294 120 H C 0.580 175.903 175.328 -0.009 0.000 1.048 120 H CA 0.826 56.812 56.048 -0.104 0.000 1.353 120 H CB -0.086 29.659 29.762 -0.029 0.000 1.414 120 H HN 0.127 nan 8.280 nan 0.000 0.536 121 H N 0.630 119.643 119.070 -0.096 0.000 2.607 121 H HA 0.045 4.599 4.556 -0.003 0.000 0.367 121 H C 1.607 176.787 175.328 -0.247 0.000 1.181 121 H CA -0.224 55.589 56.048 -0.390 0.000 1.402 121 H CB 0.784 30.123 29.762 -0.704 0.000 1.474 121 H HN 0.231 nan 8.280 nan 0.000 0.596 122 R N 1.103 121.054 120.500 -0.915 0.000 2.249 122 R HA -0.124 4.214 4.340 -0.003 0.000 0.230 122 R C 1.120 177.207 176.300 -0.355 0.000 1.121 122 R CA 1.666 57.441 56.100 -0.540 0.000 0.997 122 R CB -0.714 29.294 30.300 -0.487 0.000 0.867 122 R HN 0.526 nan 8.270 nan 0.000 0.465 123 T N 1.078 115.475 114.554 -0.262 0.000 2.665 123 T HA -0.115 4.234 4.350 -0.003 0.000 0.268 123 T C 1.379 176.004 174.700 -0.125 0.000 1.035 123 T CA 1.885 63.934 62.100 -0.084 0.000 1.151 123 T CB -0.013 68.875 68.868 0.032 0.000 0.862 123 T HN 0.419 nan 8.240 nan 0.000 0.438 124 K N -0.196 120.116 120.400 -0.147 0.000 2.477 124 K HA 0.212 4.530 4.320 -0.003 0.000 0.208 124 K C 0.335 176.844 176.600 -0.153 0.000 1.117 124 K CA -0.228 55.969 56.287 -0.150 0.000 1.039 124 K CB 0.781 33.179 32.500 -0.169 0.000 0.937 124 K HN 0.127 nan 8.250 nan 0.000 0.570 125 K N 1.977 122.279 120.400 -0.163 0.000 2.527 125 K HA -0.089 4.229 4.320 -0.003 0.000 0.278 125 K C -0.002 176.509 176.600 -0.147 0.000 0.981 125 K CA 0.645 56.842 56.287 -0.151 0.000 1.009 125 K CB 0.256 32.670 32.500 -0.143 0.000 0.895 125 K HN 0.139 nan 8.250 nan 0.000 0.493 126 N N 1.683 120.292 118.700 -0.152 0.000 2.965 126 N HA -0.218 4.520 4.740 -0.003 0.000 0.232 126 N C 0.389 175.783 175.510 -0.193 0.000 0.913 126 N CA 1.570 54.462 53.050 -0.263 0.000 0.981 126 N CB -0.827 37.494 38.487 -0.277 0.000 1.077 126 N HN 0.695 nan 8.380 nan 0.000 0.589 127 Q N -0.241 119.480 119.800 -0.132 0.000 2.250 127 Q HA 0.113 4.452 4.340 -0.003 0.000 0.200 127 Q C 1.493 177.452 176.000 -0.068 0.000 0.941 127 Q CA 1.533 57.276 55.803 -0.100 0.000 0.872 127 Q CB 0.072 28.755 28.738 -0.092 0.000 0.965 127 Q HN 0.394 nan 8.270 nan 0.000 0.480 128 T N 1.457 115.982 114.554 -0.048 0.000 2.746 128 T HA -0.110 4.238 4.350 -0.003 0.000 0.267 128 T C 0.925 175.636 174.700 0.018 0.000 1.039 128 T CA 1.353 63.452 62.100 -0.002 0.000 1.142 128 T CB -0.090 68.792 68.868 0.023 0.000 0.866 128 T HN 0.234 nan 8.240 nan 0.000 0.444 129 D N 0.516 120.920 120.400 0.006 0.000 2.369 129 D HA 0.104 4.742 4.640 -0.003 0.000 0.211 129 D C 0.429 176.702 176.300 -0.045 0.000 1.077 129 D CA -0.004 54.008 54.000 0.020 0.000 0.842 129 D CB -0.165 40.694 40.800 0.098 0.000 0.947 129 D HN 0.192 nan 8.370 nan 0.000 0.509 130 N N 0.910 119.562 118.700 -0.081 0.000 2.714 130 N HA -0.185 4.553 4.740 -0.003 0.000 0.253 130 N C -0.690 174.744 175.510 -0.127 0.000 1.024 130 N CA 0.512 53.508 53.050 -0.091 0.000 0.726 130 N CB -1.389 37.068 38.487 -0.051 0.000 0.908 130 N HN 0.140 nan 8.380 nan 0.000 0.542 131 V N -2.400 117.381 119.914 -0.221 0.000 2.994 131 V HA 0.695 4.813 4.120 -0.003 0.000 0.318 131 V C 0.371 176.309 176.094 -0.261 0.000 1.085 131 V CA -0.943 61.195 62.300 -0.271 0.000 0.998 131 V CB 2.068 33.599 31.823 -0.488 0.000 1.063 131 V HN 0.212 nan 8.190 nan 0.000 0.447 132 E N 1.723 121.801 120.200 -0.202 0.000 2.081 132 E HA 0.645 4.993 4.350 -0.003 0.000 0.276 132 E C -0.454 176.038 176.600 -0.181 0.000 0.950 132 E CA -0.084 56.215 56.400 -0.168 0.000 0.776 132 E CB 1.629 31.264 29.700 -0.108 0.000 1.094 132 E HN 0.859 nan 8.360 nan 0.000 0.402 133 S N 1.793 117.374 115.700 -0.198 0.000 2.843 133 S HA 0.410 4.878 4.470 -0.003 0.000 0.301 133 S C -0.920 173.581 174.600 -0.165 0.000 1.206 133 S CA -0.659 57.438 58.200 -0.171 0.000 0.875 133 S CB 0.842 63.946 63.200 -0.159 0.000 1.248 133 S HN 0.354 nan 8.310 nan 0.000 0.555 134 V N 1.470 121.264 119.914 -0.201 0.000 2.843 134 V HA 0.472 4.590 4.120 -0.003 0.000 0.305 134 V C -1.731 174.309 176.094 -0.090 0.000 1.065 134 V CA -0.724 61.456 62.300 -0.200 0.000 1.116 134 V CB 0.334 31.887 31.823 -0.451 0.000 0.968 134 V HN 0.814 nan 8.190 nan 0.000 0.487 135 P HA 0.004 nan 4.420 nan 0.000 0.222 135 P C 0.251 177.509 177.300 -0.070 0.000 1.153 135 P CA 0.987 64.046 63.100 -0.068 0.000 0.798 135 P CB 0.158 31.822 31.700 -0.060 0.000 0.796 136 N N -0.499 118.213 118.700 0.019 0.000 2.331 136 N HA 0.257 4.995 4.740 -0.003 0.000 0.280 136 N C -1.454 174.155 175.510 0.164 0.000 1.155 136 N CA -0.609 52.453 53.050 0.020 0.000 0.822 136 N CB 1.958 40.440 38.487 -0.008 0.000 1.619 136 N HN -0.266 nan 8.380 nan 0.000 0.476 137 I N 1.887 122.510 120.570 0.089 0.000 2.307 137 I HA 0.263 4.431 4.170 -0.003 0.000 0.289 137 I C 1.332 177.508 176.117 0.100 0.000 1.021 137 I CA -0.673 60.540 61.300 -0.146 0.000 1.224 137 I CB 1.167 38.977 38.000 -0.316 0.000 1.376 137 I HN 0.510 nan 8.210 nan 0.000 0.470 138 G N 4.218 113.100 108.800 0.137 0.000 2.265 138 G HA2 -0.169 3.790 3.960 -0.003 0.000 0.240 138 G HA3 -0.169 3.790 3.960 -0.003 0.000 0.240 138 G C 0.368 175.261 174.900 -0.011 0.000 1.270 138 G CA 0.050 45.263 45.100 0.188 0.000 0.901 138 G HN 0.717 nan 8.290 nan 0.000 0.507 139 Y N 2.896 123.083 120.300 -0.188 0.000 2.274 139 Y HA -0.236 4.313 4.550 -0.003 0.000 0.290 139 Y C 2.941 178.624 175.900 -0.361 0.000 1.145 139 Y CA 2.174 59.945 58.100 -0.549 0.000 1.203 139 Y CB 0.022 38.065 38.460 -0.696 0.000 0.984 139 Y HN 0.754 nan 8.280 nan 0.000 0.533 140 R N -1.399 118.878 120.500 -0.370 0.000 2.139 140 R HA -0.267 4.071 4.340 -0.003 0.000 0.243 140 R C 1.426 177.402 176.300 -0.539 0.000 1.145 140 R CA 2.204 58.026 56.100 -0.463 0.000 0.976 140 R CB -1.415 28.585 30.300 -0.500 0.000 0.866 140 R HN 0.369 nan 8.270 nan 0.000 0.449 141 Y N 0.689 120.792 120.300 -0.329 0.000 2.395 141 Y HA 0.040 4.588 4.550 -0.003 0.000 0.293 141 Y C 2.058 177.651 175.900 -0.512 0.000 1.123 141 Y CA 0.299 58.179 58.100 -0.366 0.000 1.227 141 Y CB -0.191 38.010 38.460 -0.431 0.000 1.012 141 Y HN -0.059 nan 8.280 nan 0.000 0.552 142 L N -1.057 119.862 121.223 -0.508 0.000 2.046 142 L HA -0.183 4.156 4.340 -0.003 0.000 0.208 142 L C 2.361 178.989 176.870 -0.402 0.000 1.077 142 L CA 1.257 55.786 54.840 -0.517 0.000 0.747 142 L CB -1.162 40.495 42.059 -0.669 0.000 0.896 142 L HN 0.023 nan 8.230 nan 0.000 0.432 143 V N -0.452 119.132 119.914 -0.550 0.000 2.295 143 V HA -0.288 3.830 4.120 -0.003 0.000 0.246 143 V C 2.707 178.756 176.094 -0.075 0.000 1.049 143 V CA 1.597 63.719 62.300 -0.296 0.000 1.024 143 V CB -1.268 30.383 31.823 -0.285 0.000 0.648 143 V HN 0.492 nan 8.190 nan 0.000 0.447 144 A N -0.395 122.411 122.820 -0.023 0.000 1.948 144 A HA -0.238 4.080 4.320 -0.003 0.000 0.220 144 A C 2.001 179.773 177.584 0.313 0.000 1.177 144 A CA 1.949 54.080 52.037 0.156 0.000 0.636 144 A CB -0.771 18.370 19.000 0.234 0.000 0.815 144 A HN 0.466 nan 8.150 nan 0.000 0.449 145 F N -0.050 119.909 119.950 0.016 0.000 2.546 145 F HA 0.000 4.526 4.527 -0.002 0.000 0.298 145 F C 1.919 177.702 175.800 -0.029 0.000 1.120 145 F CA -0.259 57.755 58.000 0.025 0.000 1.456 145 F CB -0.597 38.403 39.000 0.000 0.000 1.088 145 F HN 0.162 nan 8.300 nan 0.000 0.572 146 I N -1.429 119.210 120.570 0.115 0.000 2.194 146 I HA -0.402 3.766 4.170 -0.003 0.000 0.246 146 I C 2.384 178.493 176.117 -0.013 0.000 1.093 146 I CA 1.572 62.891 61.300 0.031 0.000 1.355 146 I CB -0.568 37.456 38.000 0.040 0.000 1.046 146 I HN 0.100 nan 8.210 nan 0.000 0.413 147 Y N 2.400 122.669 120.300 -0.051 0.000 2.070 147 Y HA -0.157 4.391 4.550 -0.004 0.000 0.279 147 Y C -0.424 175.409 175.900 -0.113 0.000 1.134 147 Y CA 1.815 59.854 58.100 -0.102 0.000 1.113 147 Y CB -1.549 36.865 38.460 -0.077 0.000 0.981 147 Y HN 0.072 nan 8.280 nan 0.000 0.487 148 P HA -0.189 nan 4.420 nan 0.000 0.217 148 P C 1.668 178.822 177.300 -0.243 0.000 1.150 148 P CA 1.687 64.586 63.100 -0.334 0.000 0.832 148 P CB -0.127 31.166 31.700 -0.678 0.000 0.787 149 I N -0.222 120.212 120.570 -0.227 0.000 2.361 149 I HA -0.135 4.034 4.170 -0.003 0.000 0.251 149 I C 2.143 178.495 176.117 0.392 0.000 1.133 149 I CA 1.583 62.825 61.300 -0.096 0.000 1.413 149 I CB -1.847 36.069 38.000 -0.139 0.000 1.073 149 I HN 0.029 nan 8.210 nan 0.000 0.424 150 T N 1.049 115.702 114.554 0.165 0.000 2.735 150 T HA 0.039 4.388 4.350 -0.003 0.000 0.256 150 T C 2.069 176.934 174.700 0.275 0.000 1.042 150 T CA 1.366 63.630 62.100 0.273 0.000 1.147 150 T CB -0.203 68.546 68.868 -0.198 0.000 0.865 150 T HN 0.390 nan 8.240 nan 0.000 0.421 151 A N 1.829 124.571 122.820 -0.130 0.000 1.930 151 A HA -0.093 4.225 4.320 -0.003 0.000 0.217 151 A C 2.529 180.136 177.584 0.038 0.000 1.175 151 A CA 2.133 54.094 52.037 -0.126 0.000 0.627 151 A CB -1.212 17.394 19.000 -0.658 0.000 0.815 151 A HN 0.616 nan 8.150 nan 0.000 0.443 152 T N -3.384 111.234 114.554 0.107 0.000 3.072 152 T HA -0.051 4.298 4.350 -0.003 0.000 0.266 152 T C 1.569 176.460 174.700 0.318 0.000 1.127 152 T CA 1.500 63.727 62.100 0.212 0.000 1.107 152 T CB -0.271 68.790 68.868 0.321 0.000 0.910 152 T HN 0.231 nan 8.240 nan 0.000 0.513 153 M N 1.042 120.838 119.600 0.326 0.000 2.319 153 M HA 0.273 4.751 4.480 -0.003 0.000 0.265 153 M C 1.984 178.367 176.300 0.138 0.000 1.068 153 M CA 1.280 56.691 55.300 0.186 0.000 1.118 153 M CB -0.428 32.073 32.600 -0.166 0.000 1.395 153 M HN 0.143 nan 8.290 nan 0.000 0.435 154 K N 0.462 120.908 120.400 0.077 0.000 2.032 154 K HA -0.077 4.241 4.320 -0.003 0.000 0.209 154 K C -1.081 175.439 176.600 -0.134 0.000 1.048 154 K CA 1.874 58.085 56.287 -0.127 0.000 0.927 154 K CB -1.628 30.563 32.500 -0.515 0.000 0.712 154 K HN 0.239 nan 8.250 nan 0.000 0.441 155 P HA -0.104 nan 4.420 nan 0.000 0.218 155 P C 0.756 177.852 177.300 -0.340 0.000 1.148 155 P CA 1.219 64.139 63.100 -0.299 0.000 0.822 155 P CB -0.060 31.383 31.700 -0.428 0.000 0.784 156 F N -1.225 118.648 119.950 -0.128 0.000 2.259 156 F HA -0.051 4.474 4.527 -0.002 0.000 0.298 156 F C 2.203 177.937 175.800 -0.109 0.000 1.088 156 F CA 0.953 58.870 58.000 -0.139 0.000 1.358 156 F CB -1.267 37.611 39.000 -0.204 0.000 1.040 156 F HN -0.198 nan 8.300 nan 0.000 0.505 157 L N -0.528 120.732 121.223 0.062 0.000 2.141 157 L HA -0.110 4.228 4.340 -0.003 0.000 0.209 157 L C 2.488 179.379 176.870 0.036 0.000 1.094 157 L CA 0.961 55.826 54.840 0.042 0.000 0.763 157 L CB -0.787 41.301 42.059 0.049 0.000 0.908 157 L HN 0.122 nan 8.230 nan 0.000 0.437 158 A N -0.966 121.844 122.820 -0.018 0.000 2.206 158 A HA -0.064 4.254 4.320 -0.003 0.000 0.211 158 A C 2.337 179.902 177.584 -0.031 0.000 1.158 158 A CA 0.536 52.555 52.037 -0.031 0.000 0.761 158 A CB -0.284 18.668 19.000 -0.079 0.000 0.801 158 A HN 0.169 nan 8.150 nan 0.000 0.473 159 R N 0.052 120.534 120.500 -0.031 0.000 2.173 159 R HA 0.070 4.408 4.340 -0.003 0.000 0.208 159 R C 1.269 177.550 176.300 -0.032 0.000 1.035 159 R CA 0.797 56.870 56.100 -0.044 0.000 1.004 159 R CB -0.158 30.107 30.300 -0.058 0.000 0.917 159 R HN 0.453 nan 8.270 nan 0.000 0.462 160 K N -0.030 120.369 120.400 -0.003 0.000 2.546 160 K HA -0.007 4.311 4.320 -0.003 0.000 0.198 160 K C 0.107 176.588 176.600 -0.198 0.000 1.028 160 K CA 0.600 56.858 56.287 -0.050 0.000 1.150 160 K CB -0.084 32.440 32.500 0.039 0.000 0.876 160 K HN 0.360 nan 8.250 nan 0.000 0.508 161 G N 1.623 110.341 108.800 -0.137 0.000 2.198 161 G HA2 -0.237 3.721 3.960 -0.003 0.000 0.260 161 G HA3 -0.237 3.721 3.960 -0.003 0.000 0.260 161 G C -0.249 174.519 174.900 -0.220 0.000 1.025 161 G CA 0.121 45.124 45.100 -0.162 0.000 0.769 161 G HN 0.477 nan 8.290 nan 0.000 0.507 162 H N 0.144 119.214 119.070 0.002 0.000 2.499 162 H HA 0.512 5.066 4.556 -0.003 0.000 0.352 162 H C 1.293 176.627 175.328 0.010 0.000 1.237 162 H CA 0.503 56.559 56.048 0.013 0.000 1.343 162 H CB 0.875 30.655 29.762 0.029 0.000 1.578 162 H HN 0.425 nan 8.280 nan 0.000 0.577 163 T N -0.650 114.000 114.554 0.160 0.000 2.932 163 T HA 0.018 4.366 4.350 -0.003 0.000 0.312 163 T C -1.757 172.980 174.700 0.062 0.000 1.071 163 T CA -1.282 60.866 62.100 0.081 0.000 1.128 163 T CB 0.732 69.639 68.868 0.065 0.000 0.984 163 T HN 0.268 nan 8.240 nan 0.000 0.549 164 P HA -0.059 nan 4.420 nan 0.000 0.218 164 P C 1.230 178.532 177.300 0.004 0.000 1.148 164 P CA 0.958 64.064 63.100 0.011 0.000 0.822 164 P CB 0.079 31.777 31.700 -0.003 0.000 0.784 165 E N -0.310 119.891 120.200 0.002 0.000 2.077 165 E HA -0.195 4.153 4.350 -0.003 0.000 0.193 165 E C 2.052 178.619 176.600 -0.055 0.000 0.989 165 E CA 1.107 57.493 56.400 -0.023 0.000 0.800 165 E CB -0.769 28.922 29.700 -0.016 0.000 0.746 165 E HN 0.406 nan 8.360 nan 0.000 0.452 166 E N 0.300 120.495 120.200 -0.007 0.000 2.072 166 E HA -0.157 4.191 4.350 -0.003 0.000 0.191 166 E C 1.940 178.540 176.600 0.000 0.000 0.985 166 E CA 1.062 57.464 56.400 0.003 0.000 0.801 166 E CB 0.144 29.910 29.700 0.110 0.000 0.750 166 E HN 0.075 nan 8.360 nan 0.000 0.452 167 V N 1.220 121.155 119.914 0.035 0.000 2.332 167 V HA -0.259 3.859 4.120 -0.003 0.000 0.248 167 V C 2.406 178.537 176.094 0.062 0.000 1.055 167 V CA 2.214 64.545 62.300 0.051 0.000 1.038 167 V CB -0.584 31.260 31.823 0.035 0.000 0.651 167 V HN 0.299 nan 8.190 nan 0.000 0.450 168 E N 0.584 120.800 120.200 0.028 0.000 2.110 168 E HA -0.211 4.137 4.350 -0.003 0.000 0.193 168 E C 2.130 178.764 176.600 0.057 0.000 0.988 168 E CA 1.556 58.000 56.400 0.073 0.000 0.804 168 E CB -0.223 29.495 29.700 0.030 0.000 0.745 168 E HN 0.571 nan 8.360 nan 0.000 0.458 169 K N -0.488 119.840 120.400 -0.121 0.000 2.057 169 K HA -0.053 4.266 4.320 -0.003 0.000 0.206 169 K C 2.288 178.829 176.600 -0.097 0.000 1.050 169 K CA 1.590 57.699 56.287 -0.295 0.000 0.935 169 K CB -0.170 31.766 32.500 -0.940 0.000 0.715 169 K HN 0.213 nan 8.250 nan 0.000 0.439 170 M N -0.383 119.236 119.600 0.032 0.000 2.117 170 M HA -0.206 4.272 4.480 -0.003 0.000 0.262 170 M C 2.191 178.650 176.300 0.264 0.000 1.065 170 M CA 1.586 56.995 55.300 0.182 0.000 1.114 170 M CB -0.369 32.332 32.600 0.168 0.000 1.361 170 M HN 0.160 nan 8.290 nan 0.000 0.408 171 Y N 1.449 121.828 120.300 0.131 0.000 2.145 171 Y HA -0.240 4.309 4.550 -0.002 0.000 0.286 171 Y C 2.507 178.579 175.900 0.287 0.000 1.145 171 Y CA 1.593 59.816 58.100 0.204 0.000 1.148 171 Y CB -0.337 38.198 38.460 0.126 0.000 0.981 171 Y HN 0.194 nan 8.280 nan 0.000 0.507 172 Q N 0.173 120.030 119.800 0.094 0.000 2.124 172 Q HA -0.142 4.197 4.340 -0.003 0.000 0.202 172 Q C 2.549 178.571 176.000 0.037 0.000 0.977 172 Q CA 1.418 57.231 55.803 0.016 0.000 0.850 172 Q CB -0.897 27.854 28.738 0.021 0.000 0.901 172 Q HN 0.620 nan 8.270 nan 0.000 0.429 173 A N 0.763 123.637 122.820 0.089 0.000 1.902 173 A HA -0.176 4.143 4.320 -0.003 0.000 0.217 173 A C 1.847 179.596 177.584 0.274 0.000 1.181 173 A CA 1.146 53.265 52.037 0.138 0.000 0.623 173 A CB -1.105 17.975 19.000 0.134 0.000 0.818 173 A HN 0.630 nan 8.150 nan 0.000 0.443 174 W N -0.229 121.142 121.300 0.118 0.000 2.358 174 W HA -0.211 4.447 4.660 -0.003 0.000 0.303 174 W C 1.819 178.437 176.519 0.165 0.000 1.208 174 W CA 1.854 59.287 57.345 0.146 0.000 1.274 174 W CB -0.461 29.084 29.460 0.142 0.000 1.138 174 W HN 0.411 nan 8.180 nan 0.000 0.515 175 F N 2.332 122.211 119.950 -0.118 0.000 2.069 175 F HA -0.199 4.326 4.527 -0.004 0.000 0.298 175 F C 2.199 177.916 175.800 -0.138 0.000 1.113 175 F CA 2.132 60.007 58.000 -0.207 0.000 1.214 175 F CB -0.875 37.949 39.000 -0.294 0.000 0.978 175 F HN -0.140 nan 8.300 nan 0.000 0.474 176 K N 0.172 120.553 120.400 -0.031 0.000 2.057 176 K HA -0.115 4.203 4.320 -0.003 0.000 0.207 176 K C 2.297 178.910 176.600 0.023 0.000 1.049 176 K CA 1.470 57.730 56.287 -0.046 0.000 0.931 176 K CB -0.572 32.006 32.500 0.129 0.000 0.714 176 K HN 0.301 nan 8.250 nan 0.000 0.440 177 A N 0.879 123.736 122.820 0.062 0.000 1.930 177 A HA -0.133 4.185 4.320 -0.003 0.000 0.217 177 A C 2.196 179.683 177.584 -0.163 0.000 1.175 177 A CA 1.870 53.884 52.037 -0.038 0.000 0.627 177 A CB -0.824 18.205 19.000 0.048 0.000 0.815 177 A HN 0.243 nan 8.150 nan 0.000 0.443 178 T N -0.169 114.219 114.554 -0.277 0.000 2.737 178 T HA -0.108 4.240 4.350 -0.003 0.000 0.265 178 T C 2.036 176.623 174.700 -0.187 0.000 1.038 178 T CA 1.927 63.878 62.100 -0.249 0.000 1.144 178 T CB -0.529 68.157 68.868 -0.302 0.000 0.866 178 T HN 0.556 nan 8.240 nan 0.000 0.434 179 T N 2.624 117.124 114.554 -0.090 0.000 2.708 179 T HA -0.064 4.284 4.350 -0.003 0.000 0.266 179 T C 1.913 176.522 174.700 -0.151 0.000 1.037 179 T CA 0.975 63.027 62.100 -0.080 0.000 1.146 179 T CB -0.544 68.310 68.868 -0.022 0.000 0.865 179 T HN 0.129 nan 8.240 nan 0.000 0.435 180 L N 1.173 122.310 121.223 -0.145 0.000 2.013 180 L HA -0.163 4.176 4.340 -0.003 0.000 0.212 180 L C 2.454 179.192 176.870 -0.220 0.000 1.073 180 L CA 1.826 56.577 54.840 -0.148 0.000 0.753 180 L CB -0.692 41.286 42.059 -0.134 0.000 0.890 180 L HN 0.274 nan 8.230 nan 0.000 0.432 181 Q N -1.352 118.264 119.800 -0.307 0.000 2.046 181 Q HA -0.153 4.185 4.340 -0.003 0.000 0.200 181 Q C 2.188 177.515 176.000 -1.123 0.000 0.975 181 Q CA 1.772 57.203 55.803 -0.620 0.000 0.836 181 Q CB -0.273 28.151 28.738 -0.524 0.000 0.896 181 Q HN 0.467 nan 8.270 nan 0.000 0.428 182 V N 1.187 120.561 119.914 -0.900 0.000 2.407 182 V HA -0.294 3.824 4.120 -0.003 0.000 0.248 182 V C 2.278 178.251 176.094 -0.202 0.000 1.055 182 V CA 1.740 63.648 62.300 -0.653 0.000 1.049 182 V CB -1.013 30.567 31.823 -0.406 0.000 0.662 182 V HN 0.393 nan 8.190 nan 0.000 0.455 183 A N -0.013 122.709 122.820 -0.164 0.000 1.883 183 A HA -0.190 4.128 4.320 -0.003 0.000 0.217 183 A C 2.208 179.847 177.584 0.091 0.000 1.186 183 A CA 1.950 53.969 52.037 -0.029 0.000 0.624 183 A CB -0.564 18.378 19.000 -0.097 0.000 0.822 183 A HN 0.511 nan 8.150 nan 0.000 0.444 184 L N -2.013 119.193 121.223 -0.028 0.000 2.083 184 L HA -0.202 4.136 4.340 -0.003 0.000 0.209 184 L C 2.399 179.505 176.870 0.394 0.000 1.083 184 L CA 0.886 55.765 54.840 0.065 0.000 0.752 184 L CB -0.540 41.373 42.059 -0.242 0.000 0.899 184 L HN 0.583 nan 8.230 nan 0.000 0.433 185 W N -0.060 121.323 121.300 0.138 0.000 2.699 185 W HA -0.050 4.609 4.660 -0.003 0.000 0.249 185 W C 2.827 179.501 176.519 0.260 0.000 1.280 185 W CA 0.787 58.233 57.345 0.169 0.000 1.345 185 W CB -1.429 28.060 29.460 0.048 0.000 1.128 185 W HN 0.304 nan 8.180 nan 0.000 0.642 186 S N -1.208 114.726 115.700 0.390 0.000 2.474 186 S HA -0.257 4.212 4.470 -0.003 0.000 0.235 186 S C 1.767 176.441 174.600 0.124 0.000 0.997 186 S CA 0.843 59.026 58.200 -0.027 0.000 0.949 186 S CB -1.095 61.968 63.200 -0.228 0.000 0.766 186 S HN 0.297 nan 8.310 nan 0.000 0.517 187 Y N 4.210 124.553 120.300 0.072 0.000 2.069 187 Y HA -0.100 4.448 4.550 -0.003 0.000 0.278 187 Y C -0.716 175.097 175.900 -0.144 0.000 1.175 187 Y CA 2.405 60.341 58.100 -0.273 0.000 1.134 187 Y CB -1.152 37.080 38.460 -0.379 0.000 0.965 187 Y HN 0.307 nan 8.280 nan 0.000 0.498 188 P HA -0.132 nan 4.420 nan 0.000 0.229 188 P C 0.735 177.571 177.300 -0.773 0.000 1.160 188 P CA 1.580 64.456 63.100 -0.373 0.000 0.777 188 P CB -0.295 31.109 31.700 -0.493 0.000 0.814 189 Y N -0.382 119.610 120.300 -0.513 0.000 2.420 189 Y HA 0.017 4.566 4.550 -0.003 0.000 0.292 189 Y C 1.545 177.285 175.900 -0.266 0.000 1.119 189 Y CA 0.226 58.105 58.100 -0.368 0.000 1.229 189 Y CB -0.408 37.873 38.460 -0.298 0.000 1.026 189 Y HN -0.304 nan 8.280 nan 0.000 0.554 190 V N 1.776 121.608 119.914 -0.137 0.000 2.546 190 V HA 0.067 4.186 4.120 -0.003 0.000 0.284 190 V C 0.077 176.096 176.094 -0.124 0.000 1.050 190 V CA -1.488 60.743 62.300 -0.115 0.000 0.981 190 V CB 1.182 32.965 31.823 -0.067 0.000 0.990 190 V HN 0.119 nan 8.190 nan 0.000 0.474 191 K N 3.208 123.574 120.400 -0.057 0.000 2.524 191 K HA -0.014 4.304 4.320 -0.003 0.000 0.279 191 K C -0.268 176.322 176.600 -0.017 0.000 0.993 191 K CA 0.113 56.387 56.287 -0.021 0.000 1.030 191 K CB 0.123 32.622 32.500 -0.002 0.000 0.891 191 K HN 0.594 nan 8.250 nan 0.000 0.488 192 Y N 1.456 121.688 120.300 -0.114 0.000 2.721 192 Y HA 0.031 4.579 4.550 -0.003 0.000 0.329 192 Y C 1.335 177.205 175.900 -0.051 0.000 1.211 192 Y CA 1.654 59.686 58.100 -0.112 0.000 1.512 192 Y CB 0.115 38.531 38.460 -0.073 0.000 1.249 192 Y HN 0.892 nan 8.280 nan 0.000 0.549 193 G N 4.234 112.716 108.800 -0.530 0.000 2.175 193 G HA2 -0.279 3.679 3.960 -0.003 0.000 0.244 193 G HA3 -0.279 3.679 3.960 -0.003 0.000 0.244 193 G C 0.530 175.341 174.900 -0.148 0.000 0.982 193 G CA 0.364 45.230 45.100 -0.390 0.000 0.641 193 G HN 0.610 nan 8.290 nan 0.000 0.527 194 D N -0.857 119.493 120.400 -0.083 0.000 2.398 194 D HA 0.308 4.946 4.640 -0.003 0.000 0.210 194 D C 0.820 177.126 176.300 0.011 0.000 1.094 194 D CA -0.346 53.632 54.000 -0.036 0.000 0.839 194 D CB 0.225 41.005 40.800 -0.034 0.000 0.963 194 D HN 0.443 nan 8.370 nan 0.000 0.506 195 F N 0.000 119.878 119.950 -0.121 0.000 2.286 195 F HA 0.000 4.525 4.527 -0.003 0.000 0.279 195 F CA 0.000 57.959 58.000 -0.068 0.000 1.383 195 F CB 0.000 38.960 39.000 -0.066 0.000 1.145 195 F HN 0.000 nan 8.300 nan 0.000 0.574