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 2vee_1_F 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 0.000 176.209 176.117 0.153 0.000 1.063 6 I CA 0.000 61.353 61.300 0.089 0.000 1.566 6 I CB 0.000 38.013 38.000 0.022 0.000 1.214 7 P HA 0.305 nan 4.420 nan 0.000 0.266 7 P C 0.935 178.333 177.300 0.163 0.000 1.215 7 P CA 0.752 63.930 63.100 0.130 0.000 0.763 7 P CB 0.845 32.607 31.700 0.102 0.000 0.806 8 G N 2.626 111.522 108.800 0.160 0.000 2.308 8 G HA2 -0.290 3.671 3.960 0.000 0.000 0.221 8 G HA3 -0.290 3.671 3.960 0.000 0.000 0.221 8 G C -0.074 174.960 174.900 0.223 0.000 1.032 8 G CA -0.476 44.722 45.100 0.163 0.000 0.623 8 G HN 0.542 nan 8.290 nan 0.000 0.506 9 Y N 3.333 123.716 120.300 0.138 0.000 2.713 9 Y HA 0.400 4.951 4.550 0.000 0.000 0.341 9 Y C 1.445 177.397 175.900 0.088 0.000 1.167 9 Y CA 1.302 59.495 58.100 0.155 0.000 1.503 9 Y CB 0.760 39.296 38.460 0.127 0.000 1.199 9 Y HN 0.355 nan 8.280 nan 0.000 0.525 10 T N 2.568 116.937 114.554 -0.308 0.000 3.380 10 T HA 0.118 4.468 4.350 0.000 0.000 0.289 10 T C -0.413 173.923 174.700 -0.606 0.000 1.012 10 T CA -0.428 61.498 62.100 -0.290 0.000 0.944 10 T CB -1.126 67.712 68.868 -0.049 0.000 1.172 10 T HN 0.584 nan 8.240 nan 0.000 0.502 11 Y N 2.094 121.468 120.300 -1.543 0.000 2.729 11 Y HA 0.321 4.871 4.550 0.000 0.000 0.331 11 Y C 1.489 177.063 175.900 -0.544 0.000 1.208 11 Y CA 1.637 58.912 58.100 -1.375 0.000 1.521 11 Y CB -0.187 37.475 38.460 -1.330 0.000 1.233 11 Y HN 0.619 nan 8.280 nan 0.000 0.539 12 G N 3.920 112.541 108.800 -0.299 0.000 2.176 12 G HA2 -0.264 3.696 3.960 0.000 0.000 0.232 12 G HA3 -0.264 3.696 3.960 0.000 0.000 0.232 12 G C 0.164 175.029 174.900 -0.058 0.000 0.986 12 G CA 0.289 45.351 45.100 -0.062 0.000 0.643 12 G HN 0.770 nan 8.290 nan 0.000 0.522 13 E N -0.031 120.113 120.200 -0.094 0.000 3.521 13 E HA 0.194 4.545 4.350 0.000 0.000 0.183 13 E C 1.184 177.758 176.600 -0.044 0.000 0.981 13 E CA 0.600 56.970 56.400 -0.050 0.000 1.349 13 E CB -0.325 29.357 29.700 -0.031 0.000 1.102 13 E HN 0.479 nan 8.360 nan 0.000 0.449 14 T N -1.603 112.922 114.554 -0.048 0.000 3.007 14 T HA -0.102 4.249 4.350 0.000 0.000 0.270 14 T C 0.858 175.545 174.700 -0.023 0.000 1.107 14 T CA 0.766 62.855 62.100 -0.018 0.000 1.118 14 T CB -0.426 68.446 68.868 0.006 0.000 0.889 14 T HN 0.352 nan 8.240 nan 0.000 0.506 15 E N 1.004 121.189 120.200 -0.025 0.000 2.294 15 E HA -0.176 4.175 4.350 0.000 0.000 0.228 15 E C -0.663 175.924 176.600 -0.023 0.000 1.253 15 E CA 0.249 56.635 56.400 -0.023 0.000 0.716 15 E CB -1.151 28.537 29.700 -0.021 0.000 1.184 15 E HN 0.559 nan 8.360 nan 0.000 0.374 16 N N 0.020 118.709 118.700 -0.018 0.000 2.493 16 N HA 0.201 4.941 4.740 0.000 0.000 0.279 16 N C -1.216 174.277 175.510 -0.029 0.000 1.082 16 N CA -0.743 52.302 53.050 -0.008 0.000 0.963 16 N CB 1.498 40.008 38.487 0.038 0.000 1.627 16 N HN 0.024 nan 8.380 nan 0.000 0.499 17 R N 1.784 122.234 120.500 -0.084 0.000 2.347 17 R HA 0.520 4.860 4.340 0.000 0.000 0.304 17 R C -0.073 176.028 176.300 -0.333 0.000 1.072 17 R CA -0.143 55.863 56.100 -0.157 0.000 0.980 17 R CB 0.217 30.433 30.300 -0.141 0.000 0.986 17 R HN 0.555 nan 8.270 nan 0.000 0.448 18 A N 6.728 129.268 122.820 -0.466 0.000 2.483 18 A HA 0.210 4.530 4.320 0.000 0.000 0.238 18 A C -1.433 175.451 177.584 -1.167 0.000 1.070 18 A CA -0.942 50.442 52.037 -1.088 0.000 0.770 18 A CB -0.079 18.293 19.000 -1.046 0.000 1.008 18 A HN 0.866 nan 8.150 nan 0.000 0.497 19 P HA -0.037 nan 4.420 nan 0.000 0.228 19 P C -0.143 176.727 177.300 -0.716 0.000 1.151 19 P CA 1.001 63.437 63.100 -1.106 0.000 0.770 19 P CB -0.292 30.488 31.700 -1.534 0.000 0.786 20 F N 0.319 120.020 119.950 -0.415 0.000 2.492 20 F HA 0.586 5.113 4.527 0.000 0.000 0.327 20 F C 0.340 176.087 175.800 -0.089 0.000 1.079 20 F CA -1.686 56.217 58.000 -0.162 0.000 0.967 20 F CB 0.468 39.435 39.000 -0.054 0.000 1.169 20 F HN -0.238 nan 8.300 nan 0.000 0.472 21 N N 1.262 120.083 118.700 0.201 0.000 2.813 21 N HA 0.417 5.157 4.740 0.000 0.000 0.320 21 N C 0.206 175.817 175.510 0.168 0.000 1.315 21 N CA -1.011 52.120 53.050 0.136 0.000 0.871 21 N CB 0.483 39.011 38.487 0.069 0.000 1.241 21 N HN 0.712 nan 8.380 nan 0.000 0.602 22 L N -1.517 119.782 121.223 0.127 0.000 2.275 22 L HA -0.035 4.305 4.340 0.000 0.000 0.215 22 L C 2.141 179.067 176.870 0.094 0.000 1.119 22 L CA 1.259 56.171 54.840 0.119 0.000 0.790 22 L CB -0.475 41.641 42.059 0.096 0.000 0.919 22 L HN 0.687 nan 8.230 nan 0.000 0.443 23 E N 0.772 121.022 120.200 0.083 0.000 2.028 23 E HA -0.213 4.138 4.350 0.000 0.000 0.190 23 E C 1.711 178.352 176.600 0.068 0.000 0.984 23 E CA 1.527 57.966 56.400 0.064 0.000 0.800 23 E CB -0.097 29.635 29.700 0.053 0.000 0.758 23 E HN 0.299 nan 8.360 nan 0.000 0.448 24 D N 0.163 120.619 120.400 0.093 0.000 2.133 24 D HA -0.188 4.452 4.640 0.000 0.000 0.195 24 D C 1.948 178.286 176.300 0.062 0.000 0.997 24 D CA 1.159 55.215 54.000 0.095 0.000 0.840 24 D CB -0.353 40.554 40.800 0.178 0.000 0.947 24 D HN 0.221 nan 8.370 nan 0.000 0.452 25 L N 1.265 122.540 121.223 0.087 0.000 2.083 25 L HA -0.128 4.212 4.340 0.000 0.000 0.209 25 L C 2.098 178.997 176.870 0.048 0.000 1.083 25 L CA 1.713 56.598 54.840 0.075 0.000 0.752 25 L CB -0.458 41.684 42.059 0.138 0.000 0.899 25 L HN -0.121 nan 8.230 nan 0.000 0.433 26 K N -0.696 119.735 120.400 0.051 0.000 2.057 26 K HA -0.158 4.162 4.320 0.000 0.000 0.207 26 K C 2.061 178.676 176.600 0.026 0.000 1.049 26 K CA 1.668 57.979 56.287 0.041 0.000 0.931 26 K CB -0.184 32.340 32.500 0.039 0.000 0.714 26 K HN 0.408 nan 8.250 nan 0.000 0.440 27 L N 0.682 121.915 121.223 0.016 0.000 2.093 27 L HA -0.163 4.177 4.340 0.000 0.000 0.208 27 L C 2.433 179.291 176.870 -0.020 0.000 1.085 27 L CA 0.321 55.160 54.840 -0.003 0.000 0.755 27 L CB -0.317 41.737 42.059 -0.008 0.000 0.904 27 L HN 0.213 nan 8.230 nan 0.000 0.435 28 L N -0.009 121.197 121.223 -0.027 0.000 2.072 28 L HA -0.125 4.216 4.340 0.000 0.000 0.205 28 L C 2.481 179.329 176.870 -0.037 0.000 1.079 28 L CA 1.665 56.472 54.840 -0.055 0.000 0.752 28 L CB -0.490 41.522 42.059 -0.079 0.000 0.906 28 L HN 0.065 nan 8.230 nan 0.000 0.436 29 K N -0.536 119.858 120.400 -0.010 0.000 2.113 29 K HA -0.238 4.082 4.320 0.000 0.000 0.208 29 K C 1.971 178.610 176.600 0.065 0.000 1.047 29 K CA 1.898 58.207 56.287 0.036 0.000 0.928 29 K CB -0.119 32.432 32.500 0.085 0.000 0.716 29 K HN 0.438 nan 8.250 nan 0.000 0.446 30 E N 0.008 120.227 120.200 0.031 0.000 2.106 30 E HA -0.129 4.221 4.350 0.000 0.000 0.192 30 E C 1.905 178.501 176.600 -0.007 0.000 0.984 30 E CA 0.835 57.245 56.400 0.016 0.000 0.806 30 E CB 0.010 29.713 29.700 0.006 0.000 0.750 30 E HN 0.329 nan 8.360 nan 0.000 0.458 31 A N 0.496 123.301 122.820 -0.024 0.000 2.014 31 A HA -0.063 4.257 4.320 0.000 0.000 0.218 31 A C 2.099 179.651 177.584 -0.054 0.000 1.163 31 A CA 0.735 52.745 52.037 -0.045 0.000 0.652 31 A CB 0.084 19.047 19.000 -0.063 0.000 0.808 31 A HN 0.197 nan 8.150 nan 0.000 0.449 32 V N -0.873 119.016 119.914 -0.042 0.000 3.542 32 V HA 0.208 4.329 4.120 0.000 0.000 0.296 32 V C 0.552 176.628 176.094 -0.030 0.000 1.364 32 V CA 0.708 62.970 62.300 -0.063 0.000 1.118 32 V CB -1.043 30.736 31.823 -0.073 0.000 0.972 32 V HN 0.597 nan 8.190 nan 0.000 0.430 33 M N -0.916 118.680 119.600 -0.005 0.000 2.537 33 M HA -0.231 4.249 4.480 0.000 0.000 0.205 33 M C -0.260 176.056 176.300 0.027 0.000 0.450 33 M CA 0.655 55.950 55.300 -0.009 0.000 0.553 33 M CB -1.472 31.094 32.600 -0.056 0.000 2.046 33 M HN 0.387 nan 8.290 nan 0.000 0.797 34 F N 1.099 121.005 119.950 -0.072 0.000 2.405 34 F HA 0.603 5.130 4.527 0.000 0.000 0.355 34 F C 0.790 176.555 175.800 -0.058 0.000 1.121 34 F CA 0.449 58.411 58.000 -0.064 0.000 1.112 34 F CB 0.796 39.764 39.000 -0.055 0.000 1.126 34 F HN 0.164 nan 8.300 nan 0.000 0.481 35 T N 1.867 116.148 114.554 -0.454 0.000 2.773 35 T HA 0.611 4.961 4.350 0.000 0.000 0.278 35 T C 0.993 175.461 174.700 -0.385 0.000 1.011 35 T CA -0.280 61.657 62.100 -0.272 0.000 1.014 35 T CB 1.187 69.957 68.868 -0.163 0.000 1.293 35 T HN 0.575 nan 8.240 nan 0.000 0.554 36 A N 0.163 122.868 122.820 -0.192 0.000 2.024 36 A HA -0.070 4.250 4.320 0.000 0.000 0.220 36 A C 2.126 179.610 177.584 -0.166 0.000 1.164 36 A CA 1.443 53.386 52.037 -0.157 0.000 0.643 36 A CB -0.968 17.981 19.000 -0.085 0.000 0.806 36 A HN 0.809 nan 8.150 nan 0.000 0.451 37 E N 0.613 120.719 120.200 -0.157 0.000 2.106 37 E HA -0.145 4.205 4.350 0.000 0.000 0.192 37 E C 1.338 177.906 176.600 -0.053 0.000 0.984 37 E CA 1.215 57.583 56.400 -0.054 0.000 0.806 37 E CB -0.413 29.260 29.700 -0.045 0.000 0.750 37 E HN 0.635 nan 8.360 nan 0.000 0.458 38 D N 0.678 120.863 120.400 -0.358 0.000 2.149 38 D HA -0.131 4.510 4.640 0.000 0.000 0.201 38 D C 1.846 177.942 176.300 -0.340 0.000 0.972 38 D CA 0.594 54.311 54.000 -0.471 0.000 0.835 38 D CB -0.044 40.069 40.800 -1.145 0.000 0.966 38 D HN 0.304 nan 8.370 nan 0.000 0.476 39 E N 0.910 120.853 120.200 -0.428 0.000 2.097 39 E HA -0.217 4.133 4.350 0.000 0.000 0.196 39 E C 1.985 178.529 176.600 -0.092 0.000 1.000 39 E CA 1.001 57.303 56.400 -0.163 0.000 0.804 39 E CB 0.121 29.727 29.700 -0.156 0.000 0.740 39 E HN 0.263 nan 8.360 nan 0.000 0.454 40 E N -0.764 119.379 120.200 -0.095 0.000 2.072 40 E HA -0.192 4.158 4.350 0.000 0.000 0.191 40 E C 1.564 178.054 176.600 -0.183 0.000 0.985 40 E CA 1.010 57.324 56.400 -0.144 0.000 0.801 40 E CB -0.029 29.557 29.700 -0.190 0.000 0.750 40 E HN 0.401 nan 8.360 nan 0.000 0.452 41 Y N -0.361 119.905 120.300 -0.058 0.000 2.448 41 Y HA -0.013 4.537 4.550 0.000 0.000 0.289 41 Y C 2.060 177.979 175.900 0.031 0.000 1.114 41 Y CA 0.311 58.400 58.100 -0.019 0.000 1.235 41 Y CB 0.125 38.573 38.460 -0.019 0.000 1.045 41 Y HN 0.115 nan 8.280 nan 0.000 0.554 42 I N 0.349 121.034 120.570 0.191 0.000 2.394 42 I HA -0.288 3.882 4.170 0.000 0.000 0.251 42 I C 1.968 178.168 176.117 0.139 0.000 1.136 42 I CA 1.697 63.129 61.300 0.220 0.000 1.425 42 I CB -0.265 37.895 38.000 0.267 0.000 1.079 42 I HN 0.231 nan 8.210 nan 0.000 0.425 43 Q N -0.305 119.527 119.800 0.053 0.000 2.123 43 Q HA -0.176 4.164 4.340 0.000 0.000 0.199 43 Q C 2.186 178.178 176.000 -0.013 0.000 0.966 43 Q CA 1.125 56.935 55.803 0.011 0.000 0.845 43 Q CB -0.143 28.576 28.738 -0.031 0.000 0.907 43 Q HN 0.452 nan 8.270 nan 0.000 0.439 44 K N 0.553 120.924 120.400 -0.048 0.000 2.148 44 K HA -0.073 4.247 4.320 0.000 0.000 0.204 44 K C 2.021 178.594 176.600 -0.044 0.000 1.050 44 K CA 0.967 57.209 56.287 -0.075 0.000 0.942 44 K CB -0.051 32.354 32.500 -0.158 0.000 0.724 44 K HN 0.126 nan 8.250 nan 0.000 0.446 45 A N 1.045 123.876 122.820 0.019 0.000 1.969 45 A HA -0.063 4.257 4.320 0.000 0.000 0.218 45 A C 2.267 179.847 177.584 -0.006 0.000 1.169 45 A CA 1.677 53.723 52.037 0.015 0.000 0.635 45 A CB -1.091 17.971 19.000 0.102 0.000 0.810 45 A HN 0.420 nan 8.150 nan 0.000 0.445 46 G N 0.281 109.096 108.800 0.026 0.000 2.681 46 G HA2 -0.353 3.607 3.960 0.000 0.000 0.220 46 G HA3 -0.353 3.607 3.960 0.000 0.000 0.220 46 G C 1.367 176.262 174.900 -0.007 0.000 1.210 46 G CA 1.349 46.460 45.100 0.018 0.000 0.783 46 G HN 0.686 nan 8.290 nan 0.000 0.609 47 E N -0.255 119.941 120.200 -0.008 0.000 2.230 47 E HA 0.067 4.418 4.350 0.000 0.000 0.192 47 E C 2.664 179.268 176.600 0.006 0.000 0.987 47 E CA 0.445 56.846 56.400 0.001 0.000 0.841 47 E CB 0.013 29.719 29.700 0.010 0.000 0.783 47 E HN 0.314 nan 8.360 nan 0.000 0.481 48 V N 1.434 121.339 119.914 -0.015 0.000 2.490 48 V HA -0.210 3.910 4.120 0.000 0.000 0.250 48 V C 2.062 178.145 176.094 -0.018 0.000 1.061 48 V CA 1.435 63.730 62.300 -0.009 0.000 1.064 48 V CB -0.291 31.476 31.823 -0.094 0.000 0.670 48 V HN 0.277 nan 8.190 nan 0.000 0.461 49 L N -0.750 120.441 121.223 -0.053 0.000 2.354 49 L HA 0.035 4.375 4.340 0.000 0.000 0.212 49 L C 2.423 179.245 176.870 -0.081 0.000 1.091 49 L CA 0.702 55.485 54.840 -0.095 0.000 0.828 49 L CB -0.373 41.583 42.059 -0.171 0.000 0.973 49 L HN 0.334 nan 8.230 nan 0.000 0.461 50 E N 0.892 121.065 120.200 -0.045 0.000 2.086 50 E HA -0.313 4.037 4.350 0.000 0.000 0.200 50 E C 1.570 178.148 176.600 -0.037 0.000 1.012 50 E CA 1.894 58.275 56.400 -0.032 0.000 0.812 50 E CB 0.121 29.813 29.700 -0.014 0.000 0.743 50 E HN 0.329 nan 8.360 nan 0.000 0.453 51 D N -0.127 120.258 120.400 -0.026 0.000 2.158 51 D HA -0.180 4.461 4.640 0.000 0.000 0.197 51 D C 1.580 177.857 176.300 -0.038 0.000 0.995 51 D CA 1.359 55.346 54.000 -0.021 0.000 0.846 51 D CB -0.001 40.797 40.800 -0.004 0.000 0.941 51 D HN 0.438 nan 8.370 nan 0.000 0.456 52 Q N -0.736 119.026 119.800 -0.062 0.000 2.247 52 Q HA 0.141 4.481 4.340 0.000 0.000 0.211 52 Q C 2.056 177.941 176.000 -0.192 0.000 0.861 52 Q CA -0.142 55.610 55.803 -0.086 0.000 0.949 52 Q CB 0.907 29.624 28.738 -0.035 0.000 1.115 52 Q HN 0.021 nan 8.270 nan 0.000 0.507 53 V N 2.188 121.995 119.914 -0.178 0.000 2.311 53 V HA -0.356 3.765 4.120 0.000 0.000 0.259 53 V C 2.216 178.165 176.094 -0.242 0.000 1.086 53 V CA 2.295 64.473 62.300 -0.205 0.000 1.078 53 V CB -0.333 31.435 31.823 -0.092 0.000 0.668 53 V HN 0.416 nan 8.190 nan 0.000 0.452 54 E N -0.629 119.466 120.200 -0.174 0.000 2.077 54 E HA -0.188 4.162 4.350 0.000 0.000 0.193 54 E C 2.227 178.706 176.600 -0.202 0.000 0.989 54 E CA 1.094 57.396 56.400 -0.165 0.000 0.800 54 E CB -0.383 29.256 29.700 -0.102 0.000 0.746 54 E HN 0.675 nan 8.360 nan 0.000 0.452 55 E N 0.644 120.735 120.200 -0.182 0.000 2.085 55 E HA -0.164 4.186 4.350 0.000 0.000 0.194 55 E C 2.380 178.776 176.600 -0.340 0.000 0.994 55 E CA 0.767 57.088 56.400 -0.132 0.000 0.801 55 E CB -0.287 29.431 29.700 0.030 0.000 0.743 55 E HN 0.316 nan 8.360 nan 0.000 0.453 56 I N 0.689 120.806 120.570 -0.756 0.000 2.113 56 I HA -0.286 3.884 4.170 0.000 0.000 0.238 56 I C 2.379 177.959 176.117 -0.894 0.000 1.070 56 I CA 0.704 61.271 61.300 -1.223 0.000 1.332 56 I CB -0.304 36.888 38.000 -1.345 0.000 1.044 56 I HN 0.070 nan 8.210 nan 0.000 0.402 57 L N 0.586 121.448 121.223 -0.602 0.000 2.081 57 L HA -0.280 4.060 4.340 0.000 0.000 0.212 57 L C 2.064 178.742 176.870 -0.320 0.000 1.080 57 L CA 1.874 56.448 54.840 -0.442 0.000 0.754 57 L CB -1.169 40.652 42.059 -0.397 0.000 0.893 57 L HN 0.272 nan 8.230 nan 0.000 0.433 58 D N -1.449 118.806 120.400 -0.242 0.000 2.144 58 D HA -0.135 4.505 4.640 0.000 0.000 0.199 58 D C 2.068 178.370 176.300 0.004 0.000 0.984 58 D CA 1.673 55.619 54.000 -0.090 0.000 0.834 58 D CB -0.154 40.607 40.800 -0.064 0.000 0.955 58 D HN 0.333 nan 8.370 nan 0.000 0.465 59 T N 0.004 114.524 114.554 -0.057 0.000 2.812 59 T HA -0.127 4.223 4.350 0.000 0.000 0.264 59 T C 1.684 176.502 174.700 0.196 0.000 1.042 59 T CA 0.622 62.751 62.100 0.048 0.000 1.140 59 T CB -0.213 68.683 68.868 0.046 0.000 0.870 59 T HN 0.216 nan 8.240 nan 0.000 0.445 60 W N 0.658 122.022 121.300 0.106 0.000 2.388 60 W HA 0.089 4.749 4.660 0.000 0.000 0.294 60 W C 1.900 178.571 176.519 0.254 0.000 1.212 60 W CA -0.121 57.322 57.345 0.165 0.000 1.271 60 W CB -1.223 28.267 29.460 0.051 0.000 1.126 60 W HN 0.307 nan 8.180 nan 0.000 0.535 61 Y N 0.275 120.661 120.300 0.143 0.000 2.439 61 Y HA 0.022 4.572 4.550 0.000 0.000 0.292 61 Y C 2.540 178.471 175.900 0.052 0.000 1.130 61 Y CA 0.907 59.024 58.100 0.028 0.000 1.254 61 Y CB -1.173 37.249 38.460 -0.064 0.000 1.000 61 Y HN -0.112 nan 8.280 nan 0.000 0.554 62 G N -0.681 108.264 108.800 0.242 0.000 2.414 62 G HA2 -0.291 3.670 3.960 0.000 0.000 0.215 62 G HA3 -0.291 3.670 3.960 0.000 0.000 0.215 62 G C 1.670 176.717 174.900 0.245 0.000 1.188 62 G CA 0.705 45.921 45.100 0.193 0.000 0.783 62 G HN 0.356 nan 8.290 nan 0.000 0.537 63 F N 1.610 121.655 119.950 0.159 0.000 2.069 63 F HA -0.122 4.406 4.527 0.000 0.000 0.298 63 F C 2.699 178.600 175.800 0.168 0.000 1.113 63 F CA 1.517 59.614 58.000 0.162 0.000 1.214 63 F CB -0.626 38.429 39.000 0.092 0.000 0.978 63 F HN 0.007 nan 8.300 nan 0.000 0.474 64 V N 0.398 120.269 119.914 -0.071 0.000 2.343 64 V HA -0.226 3.894 4.120 0.000 0.000 0.247 64 V C 2.712 178.726 176.094 -0.134 0.000 1.051 64 V CA 1.970 64.158 62.300 -0.186 0.000 1.036 64 V CB -1.650 30.105 31.823 -0.112 0.000 0.654 64 V HN 0.559 nan 8.190 nan 0.000 0.451 65 G N -0.201 108.549 108.800 -0.084 0.000 2.484 65 G HA2 -0.173 3.787 3.960 0.000 0.000 0.218 65 G HA3 -0.173 3.787 3.960 0.000 0.000 0.218 65 G C 1.710 176.597 174.900 -0.021 0.000 1.130 65 G CA 1.027 46.090 45.100 -0.061 0.000 0.784 65 G HN 0.650 nan 8.290 nan 0.000 0.543 66 S N -0.536 115.176 115.700 0.020 0.000 2.527 66 S HA 0.099 4.569 4.470 0.000 0.000 0.222 66 S C 0.423 174.896 174.600 -0.212 0.000 0.985 66 S CA -0.077 58.102 58.200 -0.036 0.000 0.921 66 S CB -0.080 63.147 63.200 0.045 0.000 0.772 66 S HN 0.380 nan 8.310 nan 0.000 0.529 67 H N 1.392 120.394 119.070 -0.112 0.000 2.792 67 H HA 0.427 4.984 4.556 0.001 0.000 0.298 67 H C -2.275 173.002 175.328 -0.086 0.000 1.042 67 H CA -1.794 54.204 56.048 -0.082 0.000 1.300 67 H CB 1.514 31.153 29.762 -0.205 0.000 1.431 67 H HN 0.044 nan 8.280 nan 0.000 0.496 68 P HA -0.214 nan 4.420 nan 0.000 0.217 68 P C 1.071 178.408 177.300 0.062 0.000 1.148 68 P CA 1.419 64.552 63.100 0.055 0.000 0.828 68 P CB 0.093 31.823 31.700 0.051 0.000 0.783 69 H N -2.305 116.759 119.070 -0.010 0.000 2.559 69 H HA 0.104 4.660 4.556 0.000 0.000 0.273 69 H C 1.488 176.794 175.328 -0.037 0.000 1.000 69 H CA 0.570 56.570 56.048 -0.081 0.000 1.195 69 H CB -0.916 28.802 29.762 -0.074 0.000 1.368 69 H HN 0.125 nan 8.280 nan 0.000 0.592 70 L N -0.651 120.326 121.223 -0.409 0.000 2.347 70 L HA 0.066 4.406 4.340 0.000 0.000 0.196 70 L C 2.110 179.023 176.870 0.072 0.000 1.072 70 L CA 0.190 54.891 54.840 -0.232 0.000 0.817 70 L CB -0.362 41.475 42.059 -0.370 0.000 1.029 70 L HN 0.231 nan 8.230 nan 0.000 0.478 71 L N 0.111 121.351 121.223 0.029 0.000 2.137 71 L HA -0.304 4.036 4.340 0.000 0.000 0.213 71 L C 2.497 179.458 176.870 0.151 0.000 1.085 71 L CA 1.859 56.757 54.840 0.096 0.000 0.760 71 L CB -0.902 41.165 42.059 0.013 0.000 0.893 71 L HN 0.260 nan 8.230 nan 0.000 0.434 72 Y N -0.226 120.026 120.300 -0.081 0.000 2.133 72 Y HA -0.392 4.159 4.550 0.000 0.000 0.279 72 Y C 1.969 177.720 175.900 -0.249 0.000 1.209 72 Y CA 2.353 60.324 58.100 -0.215 0.000 1.152 72 Y CB -0.930 37.288 38.460 -0.403 0.000 0.961 72 Y HN 0.392 nan 8.280 nan 0.000 0.512 73 Y N -1.928 118.259 120.300 -0.188 0.000 2.632 73 Y HA -0.037 4.514 4.550 0.001 0.000 0.301 73 Y C 1.075 176.759 175.900 -0.361 0.000 1.172 73 Y CA 0.658 58.540 58.100 -0.363 0.000 1.328 73 Y CB -0.554 37.719 38.460 -0.312 0.000 1.016 73 Y HN 0.123 nan 8.280 nan 0.000 0.529 74 F N -0.961 118.973 119.950 -0.025 0.000 2.661 74 F HA 0.146 4.673 4.527 0.000 0.000 0.306 74 F C 1.032 176.914 175.800 0.138 0.000 1.094 74 F CA -0.572 57.459 58.000 0.052 0.000 1.254 74 F CB -0.010 38.909 39.000 -0.136 0.000 1.040 74 F HN -0.229 nan 8.300 nan 0.000 0.562 75 T N -2.338 112.286 114.554 0.117 0.000 2.922 75 T HA 0.470 4.820 4.350 0.000 0.000 0.285 75 T C 0.574 175.278 174.700 0.007 0.000 1.005 75 T CA -0.685 61.449 62.100 0.055 0.000 1.061 75 T CB 1.509 70.376 68.868 -0.003 0.000 1.007 75 T HN -0.076 nan 8.240 nan 0.000 0.502 76 S N 2.951 118.661 115.700 0.016 0.000 2.600 76 S HA 0.214 4.685 4.470 0.000 0.000 0.265 76 S C -1.363 173.221 174.600 -0.028 0.000 1.325 76 S CA -1.029 57.161 58.200 -0.018 0.000 1.002 76 S CB 0.461 63.660 63.200 -0.001 0.000 0.921 76 S HN 0.623 nan 8.310 nan 0.000 0.554 77 P HA -0.132 nan 4.420 nan 0.000 0.220 77 P C 0.665 177.966 177.300 0.001 0.000 1.144 77 P CA 1.003 64.089 63.100 -0.023 0.000 0.800 77 P CB -0.134 31.551 31.700 -0.026 0.000 0.772 78 D N -1.636 118.765 120.400 0.003 0.000 2.363 78 D HA 0.036 4.676 4.640 0.000 0.000 0.226 78 D C 1.449 177.763 176.300 0.024 0.000 1.020 78 D CA 0.728 54.736 54.000 0.012 0.000 0.892 78 D CB -1.118 39.688 40.800 0.009 0.000 0.900 78 D HN 0.202 nan 8.370 nan 0.000 0.531 79 G N -0.118 108.701 108.800 0.030 0.000 2.179 79 G HA2 -0.269 3.691 3.960 0.000 0.000 0.260 79 G HA3 -0.269 3.691 3.960 0.000 0.000 0.260 79 G C 0.444 175.373 174.900 0.048 0.000 0.977 79 G CA 0.700 45.831 45.100 0.053 0.000 0.641 79 G HN 0.868 nan 8.290 nan 0.000 0.533 80 T N -0.419 114.157 114.554 0.037 0.000 2.907 80 T HA 0.679 5.030 4.350 0.000 0.000 0.284 80 T C -2.293 172.438 174.700 0.051 0.000 1.004 80 T CA -1.673 60.450 62.100 0.038 0.000 1.063 80 T CB 2.708 71.594 68.868 0.029 0.000 0.992 80 T HN 0.127 nan 8.240 nan 0.000 0.483 81 P HA 0.091 nan 4.420 nan 0.000 0.267 81 P C -0.475 176.882 177.300 0.096 0.000 1.205 81 P CA -0.316 62.831 63.100 0.078 0.000 0.765 81 P CB 0.333 32.052 31.700 0.032 0.000 0.828 82 N N 3.997 122.795 118.700 0.162 0.000 2.402 82 N HA -0.033 4.707 4.740 0.000 0.000 0.259 82 N C 1.047 176.668 175.510 0.184 0.000 1.167 82 N CA 0.123 53.275 53.050 0.169 0.000 0.949 82 N CB 0.184 38.794 38.487 0.205 0.000 1.212 82 N HN 0.208 nan 8.380 nan 0.000 0.493 83 E N 2.894 123.162 120.200 0.114 0.000 2.130 83 E HA -0.243 4.108 4.350 0.000 0.000 0.196 83 E C 1.240 177.917 176.600 0.129 0.000 0.998 83 E CA 1.010 57.468 56.400 0.096 0.000 0.806 83 E CB 0.099 29.838 29.700 0.065 0.000 0.738 83 E HN 0.672 nan 8.360 nan 0.000 0.459 84 K N -0.083 120.403 120.400 0.144 0.000 2.155 84 K HA -0.153 4.167 4.320 0.000 0.000 0.203 84 K C 2.042 178.790 176.600 0.246 0.000 1.052 84 K CA 0.648 57.027 56.287 0.153 0.000 0.948 84 K CB -0.077 32.490 32.500 0.112 0.000 0.728 84 K HN 0.062 nan 8.250 nan 0.000 0.448 85 Y N 1.479 121.856 120.300 0.129 0.000 2.263 85 Y HA -0.048 4.502 4.550 0.000 0.000 0.292 85 Y C 1.758 177.846 175.900 0.312 0.000 1.130 85 Y CA 0.901 59.119 58.100 0.197 0.000 1.179 85 Y CB -0.267 38.315 38.460 0.203 0.000 0.998 85 Y HN -0.032 nan 8.280 nan 0.000 0.532 86 L N -0.720 120.650 121.223 0.245 0.000 2.109 86 L HA -0.102 4.238 4.340 0.000 0.000 0.207 86 L C 2.668 179.648 176.870 0.184 0.000 1.086 86 L CA 1.075 55.948 54.840 0.055 0.000 0.760 86 L CB -0.724 41.269 42.059 -0.110 0.000 0.910 86 L HN 0.194 nan 8.230 nan 0.000 0.437 87 A N -0.159 122.755 122.820 0.157 0.000 1.872 87 A HA -0.093 4.227 4.320 0.000 0.000 0.214 87 A C 2.514 180.181 177.584 0.138 0.000 1.187 87 A CA 1.472 53.580 52.037 0.119 0.000 0.614 87 A CB -0.760 18.297 19.000 0.094 0.000 0.826 87 A HN 0.350 nan 8.150 nan 0.000 0.442 88 A N -0.450 122.476 122.820 0.176 0.000 1.902 88 A HA -0.026 4.294 4.320 0.000 0.000 0.217 88 A C 2.234 179.945 177.584 0.211 0.000 1.181 88 A CA 1.928 54.075 52.037 0.184 0.000 0.623 88 A CB -0.971 18.151 19.000 0.203 0.000 0.818 88 A HN 0.397 nan 8.150 nan 0.000 0.443 89 V N 0.042 120.109 119.914 0.255 0.000 2.307 89 V HA -0.254 3.866 4.120 0.000 0.000 0.245 89 V C 2.587 178.895 176.094 0.358 0.000 1.045 89 V CA 2.152 64.635 62.300 0.305 0.000 1.024 89 V CB -0.883 31.161 31.823 0.367 0.000 0.651 89 V HN 0.681 nan 8.190 nan 0.000 0.449 90 R N 0.436 121.104 120.500 0.281 0.000 2.134 90 R HA -0.281 4.059 4.340 0.000 0.000 0.248 90 R C 2.364 178.762 176.300 0.163 0.000 1.143 90 R CA 2.267 58.425 56.100 0.098 0.000 0.957 90 R CB -0.234 29.981 30.300 -0.141 0.000 0.867 90 R HN 0.498 nan 8.270 nan 0.000 0.441 91 K N -0.368 120.123 120.400 0.151 0.000 2.025 91 K HA -0.113 4.208 4.320 0.000 0.000 0.207 91 K C 2.314 179.027 176.600 0.189 0.000 1.049 91 K CA 1.526 57.893 56.287 0.133 0.000 0.933 91 K CB -0.118 32.441 32.500 0.098 0.000 0.714 91 K HN 0.231 nan 8.250 nan 0.000 0.438 92 R N -0.302 120.348 120.500 0.250 0.000 2.115 92 R HA -0.092 4.248 4.340 0.000 0.000 0.230 92 R C 2.178 178.719 176.300 0.401 0.000 1.111 92 R CA 1.036 57.322 56.100 0.311 0.000 0.976 92 R CB -0.258 30.237 30.300 0.325 0.000 0.870 92 R HN 0.132 nan 8.270 nan 0.000 0.445 93 F N 1.425 121.554 119.950 0.297 0.000 2.084 93 F HA -0.226 4.301 4.527 0.001 0.000 0.296 93 F C 2.749 178.852 175.800 0.505 0.000 1.111 93 F CA 1.761 60.001 58.000 0.400 0.000 1.224 93 F CB -0.553 38.661 39.000 0.358 0.000 0.991 93 F HN -0.009 nan 8.300 nan 0.000 0.471 94 S N -0.037 116.019 115.700 0.593 0.000 2.368 94 S HA -0.261 4.209 4.470 0.000 0.000 0.225 94 S C 2.219 177.019 174.600 0.334 0.000 1.030 94 S CA 1.239 59.680 58.200 0.402 0.000 0.999 94 S CB -0.596 62.705 63.200 0.169 0.000 0.844 94 S HN 0.331 nan 8.310 nan 0.000 0.459 95 R N 0.585 121.238 120.500 0.254 0.000 2.120 95 R HA -0.054 4.287 4.340 0.000 0.000 0.234 95 R C 1.847 178.318 176.300 0.285 0.000 1.123 95 R CA 1.633 57.810 56.100 0.128 0.000 0.975 95 R CB -1.385 28.836 30.300 -0.133 0.000 0.866 95 R HN 0.727 nan 8.270 nan 0.000 0.446 96 W N 0.437 121.908 121.300 0.285 0.000 2.374 96 W HA -0.104 4.556 4.660 0.000 0.000 0.288 96 W C 1.403 178.173 176.519 0.419 0.000 1.218 96 W CA 1.583 59.144 57.345 0.359 0.000 1.245 96 W CB -0.165 29.464 29.460 0.283 0.000 1.126 96 W HN 0.107 nan 8.180 nan 0.000 0.545 97 I N 0.617 121.390 120.570 0.338 0.000 2.163 97 I HA -0.369 3.801 4.170 0.000 0.000 0.243 97 I C 2.432 178.606 176.117 0.096 0.000 1.085 97 I CA 1.665 63.078 61.300 0.189 0.000 1.347 97 I CB -0.866 37.333 38.000 0.333 0.000 1.044 97 I HN 0.020 nan 8.210 nan 0.000 0.408 98 L N 0.018 121.303 121.223 0.103 0.000 2.027 98 L HA -0.205 4.135 4.340 0.000 0.000 0.206 98 L C 2.222 179.138 176.870 0.076 0.000 1.074 98 L CA 1.238 56.120 54.840 0.070 0.000 0.745 98 L CB -0.971 41.112 42.059 0.042 0.000 0.898 98 L HN 0.200 nan 8.230 nan 0.000 0.433 99 D N -0.012 120.441 120.400 0.089 0.000 2.172 99 D HA -0.176 4.465 4.640 0.000 0.000 0.196 99 D C 2.173 178.603 176.300 0.217 0.000 0.999 99 D CA 1.791 55.876 54.000 0.141 0.000 0.856 99 D CB -0.254 40.698 40.800 0.255 0.000 0.934 99 D HN 0.268 nan 8.370 nan 0.000 0.453 100 T N -0.475 114.125 114.554 0.077 0.000 2.915 100 T HA -0.037 4.313 4.350 0.000 0.000 0.269 100 T C 1.858 176.720 174.700 0.271 0.000 1.071 100 T CA 1.084 63.259 62.100 0.125 0.000 1.132 100 T CB 0.022 68.710 68.868 -0.299 0.000 0.878 100 T HN 0.071 nan 8.240 nan 0.000 0.479 101 S N 0.953 116.774 115.700 0.202 0.000 2.517 101 S HA 0.181 4.651 4.470 0.000 0.000 0.214 101 S C 1.582 176.246 174.600 0.106 0.000 0.991 101 S CA -0.130 58.174 58.200 0.173 0.000 0.906 101 S CB 0.158 63.445 63.200 0.145 0.000 0.789 101 S HN 0.429 nan 8.310 nan 0.000 0.513 102 N N 0.553 119.320 118.700 0.111 0.000 2.445 102 N HA 0.153 4.893 4.740 0.000 0.000 0.204 102 N C -0.093 175.459 175.510 0.071 0.000 1.098 102 N CA 0.118 53.208 53.050 0.065 0.000 0.859 102 N CB 0.521 39.035 38.487 0.045 0.000 1.249 102 N HN 0.153 nan 8.380 nan 0.000 0.462 103 R N 1.497 122.081 120.500 0.140 0.000 2.390 103 R HA 0.172 4.512 4.340 0.000 0.000 0.291 103 R C 0.178 176.551 176.300 0.121 0.000 1.070 103 R CA -0.097 56.105 56.100 0.171 0.000 1.014 103 R CB 0.853 31.353 30.300 0.333 0.000 1.007 103 R HN -0.053 nan 8.270 nan 0.000 0.466 104 S N 2.525 118.279 115.700 0.091 0.000 2.516 104 S HA 0.012 4.483 4.470 0.000 0.000 0.282 104 S C -0.226 174.416 174.600 0.070 0.000 1.286 104 S CA -0.390 57.823 58.200 0.022 0.000 1.066 104 S CB 0.080 63.310 63.200 0.049 0.000 0.884 104 S HN 0.283 nan 8.310 nan 0.000 0.491 105 Y N 5.353 125.403 120.300 -0.417 0.000 2.518 105 Y HA 0.171 4.721 4.550 0.000 0.000 0.337 105 Y C 0.853 176.666 175.900 -0.144 0.000 1.261 105 Y CA -1.596 56.062 58.100 -0.738 0.000 1.856 105 Y CB -1.300 36.429 38.460 -1.219 0.000 1.798 105 Y HN 0.684 nan 8.280 nan 0.000 0.440 106 D N -0.986 119.562 120.400 0.247 0.000 2.627 106 D HA 0.122 4.762 4.640 0.000 0.000 0.259 106 D C 1.096 177.586 176.300 0.317 0.000 1.164 106 D CA -0.633 53.510 54.000 0.238 0.000 1.087 106 D CB 0.349 41.255 40.800 0.176 0.000 1.217 106 D HN 0.054 nan 8.370 nan 0.000 0.630 107 Q N -0.392 119.537 119.800 0.215 0.000 2.124 107 Q HA -0.003 4.337 4.340 0.000 0.000 0.202 107 Q C 1.894 177.981 176.000 0.145 0.000 0.977 107 Q CA 2.412 58.319 55.803 0.172 0.000 0.850 107 Q CB -0.825 27.973 28.738 0.100 0.000 0.901 107 Q HN 0.572 nan 8.270 nan 0.000 0.429 108 A N -1.020 121.886 122.820 0.143 0.000 1.969 108 A HA -0.146 4.175 4.320 0.000 0.000 0.218 108 A C 1.867 179.406 177.584 -0.076 0.000 1.169 108 A CA 1.202 53.261 52.037 0.038 0.000 0.635 108 A CB -1.081 17.979 19.000 0.100 0.000 0.810 108 A HN 0.704 nan 8.150 nan 0.000 0.445 109 W N 0.508 121.800 121.300 -0.015 0.000 2.409 109 W HA -0.068 4.593 4.660 0.000 0.000 0.299 109 W C 1.681 178.242 176.519 0.070 0.000 1.203 109 W CA 1.631 59.007 57.345 0.051 0.000 1.298 109 W CB -0.226 29.377 29.460 0.238 0.000 1.127 109 W HN 0.223 nan 8.180 nan 0.000 0.528 110 L N 0.459 121.854 121.223 0.287 0.000 2.083 110 L HA -0.232 4.109 4.340 0.000 0.000 0.209 110 L C 2.131 179.076 176.870 0.124 0.000 1.083 110 L CA 1.594 56.569 54.840 0.225 0.000 0.752 110 L CB -0.903 41.399 42.059 0.404 0.000 0.899 110 L HN -0.090 nan 8.230 nan 0.000 0.433 111 D N -0.910 119.503 120.400 0.023 0.000 2.144 111 D HA -0.228 4.412 4.640 0.000 0.000 0.199 111 D C 1.920 178.225 176.300 0.008 0.000 0.984 111 D CA 1.271 55.258 54.000 -0.023 0.000 0.834 111 D CB -0.093 40.675 40.800 -0.053 0.000 0.955 111 D HN 0.266 nan 8.370 nan 0.000 0.465 112 Y N 1.451 121.588 120.300 -0.272 0.000 2.337 112 Y HA -0.095 4.455 4.550 0.000 0.000 0.293 112 Y C 2.199 177.999 175.900 -0.166 0.000 1.123 112 Y CA 0.917 58.842 58.100 -0.291 0.000 1.201 112 Y CB -0.042 38.126 38.460 -0.486 0.000 1.011 112 Y HN -0.132 nan 8.280 nan 0.000 0.545 113 Q N -0.923 118.795 119.800 -0.137 0.000 2.096 113 Q HA -0.273 4.067 4.340 0.000 0.000 0.204 113 Q C 2.099 178.198 176.000 0.164 0.000 0.982 113 Q CA 1.878 57.691 55.803 0.017 0.000 0.850 113 Q CB -1.182 27.487 28.738 -0.115 0.000 0.901 113 Q HN 0.604 nan 8.270 nan 0.000 0.422 114 Y N 1.890 122.216 120.300 0.044 0.000 2.128 114 Y HA -0.271 4.280 4.550 0.001 0.000 0.284 114 Y C 2.372 178.153 175.900 -0.199 0.000 1.154 114 Y CA 2.089 60.150 58.100 -0.065 0.000 1.149 114 Y CB -0.336 37.950 38.460 -0.290 0.000 0.976 114 Y HN 0.161 nan 8.280 nan 0.000 0.505 115 E N 0.254 120.254 120.200 -0.333 0.000 2.085 115 E HA -0.191 4.159 4.350 0.000 0.000 0.194 115 E C 2.092 178.355 176.600 -0.562 0.000 0.994 115 E CA 2.063 58.180 56.400 -0.472 0.000 0.801 115 E CB -0.606 28.866 29.700 -0.381 0.000 0.743 115 E HN 0.618 nan 8.360 nan 0.000 0.453 116 I N -0.205 119.944 120.570 -0.700 0.000 2.315 116 I HA -0.125 4.046 4.170 0.000 0.000 0.248 116 I C 2.375 178.049 176.117 -0.737 0.000 1.117 116 I CA 0.990 61.790 61.300 -0.833 0.000 1.404 116 I CB -0.644 36.693 38.000 -1.106 0.000 1.071 116 I HN 0.261 nan 8.210 nan 0.000 0.419 117 G N 1.424 109.835 108.800 -0.649 0.000 2.446 117 G HA2 -0.222 3.738 3.960 0.000 0.000 0.217 117 G HA3 -0.222 3.738 3.960 0.000 0.000 0.217 117 G C 1.708 176.529 174.900 -0.131 0.000 1.168 117 G CA 0.615 45.582 45.100 -0.222 0.000 0.771 117 G HN 0.272 nan 8.290 nan 0.000 0.551 118 L N -0.262 120.781 121.223 -0.300 0.000 2.127 118 L HA -0.061 4.280 4.340 0.000 0.000 0.211 118 L C 3.105 179.855 176.870 -0.200 0.000 1.089 118 L CA 1.023 55.690 54.840 -0.289 0.000 0.757 118 L CB -0.235 41.549 42.059 -0.459 0.000 0.899 118 L HN 0.176 nan 8.230 nan 0.000 0.434 119 R N -1.529 118.822 120.500 -0.249 0.000 2.200 119 R HA -0.054 4.286 4.340 0.000 0.000 0.208 119 R C 2.018 178.157 176.300 -0.268 0.000 1.033 119 R CA 0.582 56.529 56.100 -0.254 0.000 1.000 119 R CB -0.173 29.938 30.300 -0.315 0.000 0.906 119 R HN 0.417 nan 8.270 nan 0.000 0.462 120 H N -1.231 117.709 119.070 -0.215 0.000 2.403 120 H HA 0.006 4.563 4.556 0.000 0.000 0.298 120 H C 0.655 175.985 175.328 0.004 0.000 1.059 120 H CA 0.825 56.807 56.048 -0.111 0.000 1.363 120 H CB -0.083 29.639 29.762 -0.068 0.000 1.410 120 H HN 0.119 nan 8.280 nan 0.000 0.528 121 H N 0.563 119.596 119.070 -0.062 0.000 2.660 121 H HA 0.028 4.584 4.556 0.001 0.000 0.374 121 H C 1.645 176.839 175.328 -0.223 0.000 1.291 121 H CA 0.002 55.839 56.048 -0.351 0.000 1.437 121 H CB 0.759 30.154 29.762 -0.611 0.000 1.509 121 H HN 0.246 nan 8.280 nan 0.000 0.614 122 R N 0.553 120.576 120.500 -0.795 0.000 2.189 122 R HA -0.082 4.258 4.340 0.000 0.000 0.223 122 R C 1.258 177.410 176.300 -0.247 0.000 1.092 122 R CA 1.483 57.320 56.100 -0.438 0.000 0.989 122 R CB -0.561 29.480 30.300 -0.433 0.000 0.876 122 R HN 0.496 nan 8.270 nan 0.000 0.457 123 T N 1.237 115.714 114.554 -0.129 0.000 2.635 123 T HA -0.113 4.237 4.350 0.000 0.000 0.267 123 T C 1.435 176.075 174.700 -0.099 0.000 1.040 123 T CA 1.742 63.819 62.100 -0.038 0.000 1.156 123 T CB -0.018 68.871 68.868 0.035 0.000 0.863 123 T HN 0.351 nan 8.240 nan 0.000 0.430 124 K N 0.291 120.617 120.400 -0.124 0.000 2.438 124 K HA 0.195 4.516 4.320 0.000 0.000 0.206 124 K C 0.266 176.783 176.600 -0.139 0.000 1.081 124 K CA -0.216 55.989 56.287 -0.138 0.000 1.053 124 K CB 0.733 33.130 32.500 -0.171 0.000 0.908 124 K HN 0.176 nan 8.250 nan 0.000 0.556 125 K N 1.778 122.092 120.400 -0.144 0.000 2.448 125 K HA -0.064 4.256 4.320 0.000 0.000 0.278 125 K C 0.217 176.737 176.600 -0.134 0.000 1.009 125 K CA 0.622 56.825 56.287 -0.140 0.000 0.995 125 K CB 0.253 32.669 32.500 -0.140 0.000 0.917 125 K HN 0.065 nan 8.250 nan 0.000 0.481 126 N N 1.918 120.541 118.700 -0.128 0.000 2.965 126 N HA -0.209 4.532 4.740 0.000 0.000 0.232 126 N C 0.192 175.606 175.510 -0.160 0.000 0.913 126 N CA 1.722 54.650 53.050 -0.204 0.000 0.981 126 N CB -0.878 37.468 38.487 -0.235 0.000 1.077 126 N HN 0.764 nan 8.380 nan 0.000 0.589 127 Q N -0.433 119.301 119.800 -0.110 0.000 2.259 127 Q HA 0.150 4.491 4.340 0.000 0.000 0.201 127 Q C 1.617 177.584 176.000 -0.055 0.000 0.938 127 Q CA 1.401 57.153 55.803 -0.086 0.000 0.872 127 Q CB 0.108 28.797 28.738 -0.082 0.000 0.971 127 Q HN 0.335 nan 8.270 nan 0.000 0.494 128 T N 1.676 116.207 114.554 -0.038 0.000 2.652 128 T HA -0.145 4.205 4.350 0.000 0.000 0.267 128 T C 0.971 175.685 174.700 0.024 0.000 1.039 128 T CA 1.609 63.710 62.100 0.002 0.000 1.153 128 T CB -0.205 68.674 68.868 0.019 0.000 0.863 128 T HN 0.258 nan 8.240 nan 0.000 0.428 129 D N 0.618 121.036 120.400 0.031 0.000 2.339 129 D HA 0.084 4.725 4.640 0.000 0.000 0.217 129 D C 0.466 176.756 176.300 -0.018 0.000 1.050 129 D CA 0.034 54.063 54.000 0.048 0.000 0.856 129 D CB -0.316 40.569 40.800 0.142 0.000 0.922 129 D HN 0.281 nan 8.370 nan 0.000 0.518 130 N N 0.692 119.359 118.700 -0.055 0.000 2.671 130 N HA -0.191 4.549 4.740 0.000 0.000 0.261 130 N C -0.904 174.542 175.510 -0.106 0.000 1.053 130 N CA 0.531 53.538 53.050 -0.072 0.000 0.732 130 N CB -1.214 37.250 38.487 -0.038 0.000 0.887 130 N HN 0.115 nan 8.380 nan 0.000 0.546 131 V N -2.101 117.701 119.914 -0.186 0.000 3.074 131 V HA 0.692 4.812 4.120 0.000 0.000 0.314 131 V C 0.130 176.070 176.094 -0.257 0.000 1.117 131 V CA -1.019 61.133 62.300 -0.248 0.000 1.014 131 V CB 2.190 33.754 31.823 -0.432 0.000 1.057 131 V HN 0.221 nan 8.190 nan 0.000 0.438 132 E N 1.698 121.770 120.200 -0.214 0.000 2.055 132 E HA 0.639 4.989 4.350 0.000 0.000 0.274 132 E C -0.518 175.957 176.600 -0.208 0.000 0.949 132 E CA -0.041 56.253 56.400 -0.178 0.000 0.775 132 E CB 1.543 31.176 29.700 -0.111 0.000 1.097 132 E HN 0.817 nan 8.360 nan 0.000 0.404 133 S N 1.751 117.306 115.700 -0.242 0.000 2.794 133 S HA 0.420 4.891 4.470 0.000 0.000 0.299 133 S C -0.685 173.805 174.600 -0.184 0.000 1.179 133 S CA -0.756 57.313 58.200 -0.219 0.000 0.838 133 S CB 1.177 64.210 63.200 -0.278 0.000 1.206 133 S HN 0.359 nan 8.310 nan 0.000 0.523 134 V N 1.691 121.474 119.914 -0.217 0.000 2.788 134 V HA 0.373 4.494 4.120 0.000 0.000 0.307 134 V C -1.951 174.081 176.094 -0.104 0.000 1.069 134 V CA -0.504 61.675 62.300 -0.201 0.000 1.173 134 V CB 0.327 31.890 31.823 -0.433 0.000 0.925 134 V HN 0.811 nan 8.190 nan 0.000 0.492 135 P HA 0.072 nan 4.420 nan 0.000 0.227 135 P C 0.203 177.455 177.300 -0.079 0.000 1.161 135 P CA 0.820 63.873 63.100 -0.078 0.000 0.788 135 P CB 0.125 31.783 31.700 -0.071 0.000 0.822 136 N N -0.381 118.320 118.700 0.001 0.000 2.308 136 N HA 0.269 5.009 4.740 0.000 0.000 0.283 136 N C -1.421 174.193 175.510 0.173 0.000 1.105 136 N CA -0.592 52.468 53.050 0.016 0.000 0.840 136 N CB 1.848 40.318 38.487 -0.028 0.000 1.633 136 N HN -0.265 nan 8.380 nan 0.000 0.476 137 I N 1.826 122.449 120.570 0.088 0.000 2.312 137 I HA 0.266 4.436 4.170 0.000 0.000 0.290 137 I C 1.325 177.507 176.117 0.110 0.000 1.008 137 I CA -0.728 60.481 61.300 -0.152 0.000 1.226 137 I CB 1.206 38.985 38.000 -0.368 0.000 1.371 137 I HN 0.489 nan 8.210 nan 0.000 0.468 138 G N 4.142 113.034 108.800 0.153 0.000 2.305 138 G HA2 -0.142 3.818 3.960 0.000 0.000 0.243 138 G HA3 -0.142 3.818 3.960 0.000 0.000 0.243 138 G C 0.405 175.299 174.900 -0.010 0.000 1.288 138 G CA 0.003 45.209 45.100 0.176 0.000 0.901 138 G HN 0.720 nan 8.290 nan 0.000 0.516 139 Y N 2.911 123.112 120.300 -0.164 0.000 2.241 139 Y HA -0.303 4.247 4.550 0.001 0.000 0.286 139 Y C 2.952 178.656 175.900 -0.326 0.000 1.166 139 Y CA 2.393 60.180 58.100 -0.522 0.000 1.203 139 Y CB -0.010 38.107 38.460 -0.572 0.000 0.977 139 Y HN 0.768 nan 8.280 nan 0.000 0.529 140 R N -1.417 118.889 120.500 -0.323 0.000 2.133 140 R HA -0.278 4.062 4.340 0.000 0.000 0.247 140 R C 1.433 177.462 176.300 -0.451 0.000 1.151 140 R CA 2.299 58.156 56.100 -0.405 0.000 0.971 140 R CB -1.421 28.600 30.300 -0.465 0.000 0.866 140 R HN 0.381 nan 8.270 nan 0.000 0.447 141 Y N 0.380 120.513 120.300 -0.277 0.000 2.475 141 Y HA 0.086 4.636 4.550 0.000 0.000 0.289 141 Y C 2.009 177.653 175.900 -0.427 0.000 1.121 141 Y CA 0.135 58.056 58.100 -0.298 0.000 1.257 141 Y CB -0.135 38.084 38.460 -0.402 0.000 1.026 141 Y HN -0.050 nan 8.280 nan 0.000 0.555 142 L N -1.025 119.922 121.223 -0.461 0.000 2.017 142 L HA -0.176 4.164 4.340 0.000 0.000 0.208 142 L C 2.356 179.004 176.870 -0.370 0.000 1.073 142 L CA 1.256 55.806 54.840 -0.484 0.000 0.745 142 L CB -1.037 40.614 42.059 -0.681 0.000 0.894 142 L HN 0.007 nan 8.230 nan 0.000 0.432 143 V N -0.409 119.171 119.914 -0.558 0.000 2.287 143 V HA -0.326 3.794 4.120 0.000 0.000 0.248 143 V C 2.702 178.777 176.094 -0.032 0.000 1.053 143 V CA 1.732 63.870 62.300 -0.270 0.000 1.027 143 V CB -1.457 30.214 31.823 -0.253 0.000 0.646 143 V HN 0.502 nan 8.190 nan 0.000 0.447 144 A N -0.402 122.441 122.820 0.039 0.000 1.908 144 A HA -0.195 4.126 4.320 0.000 0.000 0.218 144 A C 1.986 179.790 177.584 0.368 0.000 1.181 144 A CA 1.799 53.974 52.037 0.230 0.000 0.627 144 A CB -0.760 18.450 19.000 0.351 0.000 0.818 144 A HN 0.456 nan 8.150 nan 0.000 0.445 145 F N 0.253 120.243 119.950 0.066 0.000 2.641 145 F HA -0.016 4.512 4.527 0.000 0.000 0.298 145 F C 1.913 177.728 175.800 0.025 0.000 1.146 145 F CA -0.267 57.778 58.000 0.074 0.000 1.464 145 F CB -0.588 38.441 39.000 0.047 0.000 1.101 145 F HN 0.174 nan 8.300 nan 0.000 0.585 146 I N -1.439 119.227 120.570 0.160 0.000 2.194 146 I HA -0.398 3.773 4.170 0.000 0.000 0.246 146 I C 2.398 178.545 176.117 0.049 0.000 1.093 146 I CA 1.634 62.985 61.300 0.085 0.000 1.355 146 I CB -0.644 37.413 38.000 0.095 0.000 1.046 146 I HN 0.102 nan 8.210 nan 0.000 0.413 147 Y N 2.657 122.954 120.300 -0.006 0.000 2.089 147 Y HA -0.149 4.401 4.550 0.000 0.000 0.282 147 Y C -0.384 175.467 175.900 -0.081 0.000 1.139 147 Y CA 1.780 59.841 58.100 -0.066 0.000 1.123 147 Y CB -1.588 36.840 38.460 -0.053 0.000 0.980 147 Y HN 0.078 nan 8.280 nan 0.000 0.493 148 P HA -0.165 nan 4.420 nan 0.000 0.218 148 P C 1.593 178.810 177.300 -0.137 0.000 1.149 148 P CA 1.556 64.452 63.100 -0.341 0.000 0.817 148 P CB -0.090 31.235 31.700 -0.625 0.000 0.785 149 I N -0.322 120.198 120.570 -0.083 0.000 2.439 149 I HA -0.108 4.063 4.170 0.000 0.000 0.251 149 I C 2.140 178.534 176.117 0.462 0.000 1.139 149 I CA 1.400 62.778 61.300 0.131 0.000 1.438 149 I CB -1.858 36.162 38.000 0.034 0.000 1.085 149 I HN 0.014 nan 8.210 nan 0.000 0.427 150 T N 1.274 115.937 114.554 0.181 0.000 2.684 150 T HA 0.017 4.367 4.350 0.000 0.000 0.253 150 T C 2.033 176.868 174.700 0.225 0.000 1.057 150 T CA 1.528 63.755 62.100 0.212 0.000 1.162 150 T CB -0.273 68.452 68.868 -0.240 0.000 0.868 150 T HN 0.381 nan 8.240 nan 0.000 0.409 151 A N 1.610 124.356 122.820 -0.124 0.000 2.015 151 A HA -0.080 4.240 4.320 0.000 0.000 0.219 151 A C 2.456 180.051 177.584 0.018 0.000 1.163 151 A CA 2.081 54.080 52.037 -0.064 0.000 0.646 151 A CB -1.117 17.577 19.000 -0.511 0.000 0.806 151 A HN 0.643 nan 8.150 nan 0.000 0.448 152 T N -3.774 110.818 114.554 0.064 0.000 3.118 152 T HA 0.005 4.356 4.350 0.000 0.000 0.260 152 T C 1.501 176.378 174.700 0.295 0.000 1.139 152 T CA 1.368 63.569 62.100 0.168 0.000 1.085 152 T CB -0.228 68.782 68.868 0.237 0.000 0.934 152 T HN 0.209 nan 8.240 nan 0.000 0.518 153 M N 0.808 120.594 119.600 0.311 0.000 2.447 153 M HA 0.334 4.814 4.480 0.000 0.000 0.264 153 M C 1.910 178.325 176.300 0.192 0.000 1.095 153 M CA 1.036 56.464 55.300 0.213 0.000 1.125 153 M CB -0.344 32.236 32.600 -0.033 0.000 1.389 153 M HN 0.174 nan 8.290 nan 0.000 0.459 154 K N 0.623 121.112 120.400 0.149 0.000 1.991 154 K HA -0.066 4.254 4.320 0.000 0.000 0.212 154 K C -1.061 175.496 176.600 -0.072 0.000 1.049 154 K CA 1.918 58.202 56.287 -0.004 0.000 0.932 154 K CB -1.603 30.731 32.500 -0.278 0.000 0.717 154 K HN 0.184 nan 8.250 nan 0.000 0.441 155 P HA -0.139 nan 4.420 nan 0.000 0.218 155 P C 0.667 177.773 177.300 -0.323 0.000 1.146 155 P CA 1.280 64.208 63.100 -0.288 0.000 0.813 155 P CB -0.074 31.360 31.700 -0.444 0.000 0.778 156 F N -1.534 118.350 119.950 -0.110 0.000 2.325 156 F HA -0.024 4.503 4.527 0.000 0.000 0.299 156 F C 2.088 177.829 175.800 -0.099 0.000 1.090 156 F CA 0.881 58.809 58.000 -0.121 0.000 1.392 156 F CB -1.074 37.819 39.000 -0.179 0.000 1.053 156 F HN -0.177 nan 8.300 nan 0.000 0.521 157 L N -0.749 120.511 121.223 0.061 0.000 2.313 157 L HA 0.000 4.341 4.340 0.000 0.000 0.214 157 L C 2.418 179.297 176.870 0.016 0.000 1.119 157 L CA 0.784 55.635 54.840 0.017 0.000 0.809 157 L CB -0.745 41.328 42.059 0.023 0.000 0.933 157 L HN 0.097 nan 8.230 nan 0.000 0.449 158 A N -0.436 122.381 122.820 -0.006 0.000 2.169 158 A HA -0.036 4.285 4.320 0.000 0.000 0.212 158 A C 2.322 179.913 177.584 0.012 0.000 1.153 158 A CA 0.368 52.404 52.037 -0.002 0.000 0.756 158 A CB -0.252 18.719 19.000 -0.049 0.000 0.813 158 A HN 0.235 nan 8.150 nan 0.000 0.471 159 R N 0.576 121.080 120.500 0.006 0.000 2.064 159 R HA -0.030 4.311 4.340 0.000 0.000 0.228 159 R C 0.915 177.240 176.300 0.041 0.000 1.144 159 R CA 1.332 57.434 56.100 0.003 0.000 0.932 159 R CB -0.160 30.141 30.300 0.000 0.000 0.833 159 R HN 0.231 nan 8.270 nan 0.000 0.429 160 K N 0.584 121.042 120.400 0.098 0.000 2.699 160 K HA 0.016 4.336 4.320 0.000 0.000 0.205 160 K C 0.117 176.751 176.600 0.057 0.000 1.008 160 K CA 0.751 57.102 56.287 0.108 0.000 1.100 160 K CB -0.182 32.430 32.500 0.187 0.000 0.878 160 K HN 0.533 nan 8.250 nan 0.000 0.496 161 G N 2.802 111.629 108.800 0.045 0.000 2.363 161 G HA2 -0.242 3.719 3.960 0.000 0.000 0.286 161 G HA3 -0.242 3.719 3.960 0.000 0.000 0.286 161 G C -0.408 174.416 174.900 -0.127 0.000 0.975 161 G CA 0.140 45.223 45.100 -0.028 0.000 1.309 161 G HN 0.548 nan 8.290 nan 0.000 0.491 162 H N -0.207 118.869 119.070 0.009 0.000 2.651 162 H HA 0.548 5.105 4.556 0.000 0.000 0.353 162 H C 1.129 176.469 175.328 0.020 0.000 1.178 162 H CA -0.041 56.020 56.048 0.021 0.000 1.224 162 H CB 1.531 31.317 29.762 0.039 0.000 1.702 162 H HN 0.509 nan 8.280 nan 0.000 0.550 163 T N -0.618 114.025 114.554 0.147 0.000 2.906 163 T HA -0.018 4.332 4.350 0.000 0.000 0.320 163 T C -1.776 172.973 174.700 0.082 0.000 1.088 163 T CA -1.175 60.977 62.100 0.087 0.000 1.120 163 T CB 0.562 69.476 68.868 0.075 0.000 1.000 163 T HN 0.313 nan 8.240 nan 0.000 0.550 164 P HA -0.059 nan 4.420 nan 0.000 0.218 164 P C 1.151 178.469 177.300 0.030 0.000 1.148 164 P CA 0.994 64.111 63.100 0.029 0.000 0.822 164 P CB 0.060 31.767 31.700 0.011 0.000 0.784 165 E N -0.386 119.835 120.200 0.035 0.000 2.072 165 E HA -0.147 4.203 4.350 0.000 0.000 0.190 165 E C 2.028 178.641 176.600 0.022 0.000 0.982 165 E CA 0.864 57.277 56.400 0.022 0.000 0.803 165 E CB -0.811 28.901 29.700 0.020 0.000 0.755 165 E HN 0.366 nan 8.360 nan 0.000 0.453 166 E N 0.402 120.650 120.200 0.080 0.000 2.150 166 E HA -0.138 4.212 4.350 0.000 0.000 0.193 166 E C 1.851 178.514 176.600 0.105 0.000 0.985 166 E CA 0.792 57.280 56.400 0.147 0.000 0.814 166 E CB 0.207 30.044 29.700 0.228 0.000 0.752 166 E HN 0.080 nan 8.360 nan 0.000 0.466 167 V N 0.973 120.933 119.914 0.078 0.000 2.343 167 V HA -0.234 3.886 4.120 0.000 0.000 0.247 167 V C 2.321 178.467 176.094 0.088 0.000 1.051 167 V CA 2.053 64.390 62.300 0.063 0.000 1.036 167 V CB -0.453 31.392 31.823 0.037 0.000 0.654 167 V HN 0.229 nan 8.190 nan 0.000 0.451 168 E N 0.754 120.992 120.200 0.063 0.000 2.051 168 E HA -0.214 4.136 4.350 0.000 0.000 0.192 168 E C 2.171 178.830 176.600 0.098 0.000 0.991 168 E CA 1.610 58.074 56.400 0.107 0.000 0.799 168 E CB -0.270 29.465 29.700 0.058 0.000 0.748 168 E HN 0.523 nan 8.360 nan 0.000 0.449 169 K N -0.451 119.906 120.400 -0.071 0.000 2.103 169 K HA -0.137 4.183 4.320 0.000 0.000 0.207 169 K C 2.294 178.820 176.600 -0.125 0.000 1.048 169 K CA 1.752 57.865 56.287 -0.289 0.000 0.930 169 K CB -0.192 31.782 32.500 -0.876 0.000 0.716 169 K HN 0.236 nan 8.250 nan 0.000 0.444 170 M N -0.681 118.958 119.600 0.065 0.000 2.099 170 M HA -0.190 4.290 4.480 0.000 0.000 0.262 170 M C 2.188 178.651 176.300 0.271 0.000 1.067 170 M CA 1.535 56.961 55.300 0.210 0.000 1.124 170 M CB -0.357 32.350 32.600 0.178 0.000 1.353 170 M HN 0.160 nan 8.290 nan 0.000 0.410 171 Y N 1.463 121.847 120.300 0.140 0.000 2.181 171 Y HA -0.271 4.279 4.550 0.001 0.000 0.288 171 Y C 2.492 178.564 175.900 0.288 0.000 1.146 171 Y CA 1.650 59.873 58.100 0.206 0.000 1.164 171 Y CB -0.297 38.241 38.460 0.129 0.000 0.982 171 Y HN 0.207 nan 8.280 nan 0.000 0.515 172 Q N 0.256 120.154 119.800 0.163 0.000 2.084 172 Q HA -0.159 4.181 4.340 0.000 0.000 0.202 172 Q C 2.595 178.647 176.000 0.086 0.000 0.978 172 Q CA 1.540 57.389 55.803 0.078 0.000 0.844 172 Q CB -0.979 27.792 28.738 0.054 0.000 0.898 172 Q HN 0.623 nan 8.270 nan 0.000 0.426 173 A N 0.693 123.590 122.820 0.129 0.000 1.902 173 A HA -0.187 4.134 4.320 0.000 0.000 0.217 173 A C 1.880 179.643 177.584 0.298 0.000 1.181 173 A CA 1.236 53.394 52.037 0.202 0.000 0.623 173 A CB -1.168 17.958 19.000 0.210 0.000 0.818 173 A HN 0.625 nan 8.150 nan 0.000 0.443 174 W N -0.331 121.050 121.300 0.136 0.000 2.358 174 W HA -0.212 4.449 4.660 0.001 0.000 0.303 174 W C 1.858 178.475 176.519 0.163 0.000 1.208 174 W CA 1.859 59.293 57.345 0.148 0.000 1.274 174 W CB -0.431 29.116 29.460 0.146 0.000 1.138 174 W HN 0.412 nan 8.180 nan 0.000 0.515 175 F N 2.179 122.091 119.950 -0.063 0.000 2.069 175 F HA -0.214 4.313 4.527 0.001 0.000 0.298 175 F C 2.221 177.950 175.800 -0.119 0.000 1.113 175 F CA 2.117 60.012 58.000 -0.174 0.000 1.214 175 F CB -0.877 37.938 39.000 -0.309 0.000 0.978 175 F HN -0.146 nan 8.300 nan 0.000 0.474 176 K N 0.113 120.510 120.400 -0.005 0.000 2.063 176 K HA -0.129 4.191 4.320 0.000 0.000 0.208 176 K C 2.263 178.846 176.600 -0.030 0.000 1.048 176 K CA 1.480 57.734 56.287 -0.055 0.000 0.928 176 K CB -0.577 32.000 32.500 0.128 0.000 0.713 176 K HN 0.303 nan 8.250 nan 0.000 0.442 177 A N 0.952 123.766 122.820 -0.010 0.000 1.930 177 A HA -0.120 4.200 4.320 0.000 0.000 0.217 177 A C 2.212 179.661 177.584 -0.225 0.000 1.175 177 A CA 1.805 53.773 52.037 -0.116 0.000 0.627 177 A CB -0.767 18.200 19.000 -0.056 0.000 0.815 177 A HN 0.237 nan 8.150 nan 0.000 0.443 178 T N -0.213 114.161 114.554 -0.300 0.000 2.701 178 T HA -0.110 4.240 4.350 0.000 0.000 0.263 178 T C 2.065 176.640 174.700 -0.209 0.000 1.040 178 T CA 1.928 63.866 62.100 -0.269 0.000 1.147 178 T CB -0.628 68.096 68.868 -0.240 0.000 0.865 178 T HN 0.527 nan 8.240 nan 0.000 0.426 179 T N 2.725 117.223 114.554 -0.094 0.000 2.665 179 T HA -0.122 4.229 4.350 0.000 0.000 0.268 179 T C 1.927 176.528 174.700 -0.166 0.000 1.035 179 T CA 1.282 63.333 62.100 -0.082 0.000 1.151 179 T CB -0.610 68.232 68.868 -0.043 0.000 0.862 179 T HN 0.151 nan 8.240 nan 0.000 0.438 180 L N 0.990 122.107 121.223 -0.176 0.000 2.042 180 L HA -0.168 4.172 4.340 0.000 0.000 0.210 180 L C 2.464 179.171 176.870 -0.272 0.000 1.076 180 L CA 1.825 56.556 54.840 -0.183 0.000 0.749 180 L CB -0.600 41.364 42.059 -0.157 0.000 0.893 180 L HN 0.285 nan 8.230 nan 0.000 0.432 181 Q N -1.338 118.217 119.800 -0.409 0.000 2.083 181 Q HA -0.139 4.201 4.340 0.000 0.000 0.198 181 Q C 2.201 177.472 176.000 -1.215 0.000 0.969 181 Q CA 1.699 57.022 55.803 -0.800 0.000 0.838 181 Q CB -0.231 28.010 28.738 -0.829 0.000 0.900 181 Q HN 0.469 nan 8.270 nan 0.000 0.436 182 V N 1.212 120.587 119.914 -0.898 0.000 2.407 182 V HA -0.296 3.824 4.120 0.000 0.000 0.248 182 V C 2.297 178.328 176.094 -0.106 0.000 1.055 182 V CA 1.784 63.788 62.300 -0.494 0.000 1.049 182 V CB -1.027 30.622 31.823 -0.290 0.000 0.662 182 V HN 0.396 nan 8.190 nan 0.000 0.455 183 A N -0.268 122.476 122.820 -0.126 0.000 1.908 183 A HA -0.195 4.125 4.320 0.000 0.000 0.218 183 A C 2.225 179.869 177.584 0.100 0.000 1.181 183 A CA 1.983 54.012 52.037 -0.014 0.000 0.627 183 A CB -0.527 18.416 19.000 -0.096 0.000 0.818 183 A HN 0.511 nan 8.150 nan 0.000 0.445 184 L N -2.219 118.988 121.223 -0.027 0.000 2.109 184 L HA -0.144 4.197 4.340 0.000 0.000 0.207 184 L C 2.303 179.351 176.870 0.296 0.000 1.086 184 L CA 0.512 55.357 54.840 0.009 0.000 0.760 184 L CB -0.390 41.452 42.059 -0.362 0.000 0.910 184 L HN 0.560 nan 8.230 nan 0.000 0.437 185 W N -0.105 121.250 121.300 0.092 0.000 2.611 185 W HA -0.080 4.580 4.660 0.000 0.000 0.251 185 W C 2.763 179.427 176.519 0.241 0.000 1.265 185 W CA 0.919 58.342 57.345 0.129 0.000 1.295 185 W CB -1.230 28.232 29.460 0.002 0.000 1.129 185 W HN 0.298 nan 8.180 nan 0.000 0.630 186 S N -1.779 114.160 115.700 0.398 0.000 2.522 186 S HA -0.185 4.285 4.470 0.000 0.000 0.227 186 S C 1.716 176.392 174.600 0.127 0.000 0.986 186 S CA 0.441 58.651 58.200 0.017 0.000 0.929 186 S CB -0.995 62.004 63.200 -0.335 0.000 0.769 186 S HN 0.284 nan 8.310 nan 0.000 0.529 187 Y N 4.154 124.487 120.300 0.055 0.000 2.069 187 Y HA -0.097 4.453 4.550 0.000 0.000 0.278 187 Y C -0.706 175.121 175.900 -0.122 0.000 1.175 187 Y CA 2.417 60.378 58.100 -0.232 0.000 1.134 187 Y CB -1.066 37.167 38.460 -0.378 0.000 0.965 187 Y HN 0.313 nan 8.280 nan 0.000 0.498 188 P HA -0.140 nan 4.420 nan 0.000 0.229 188 P C 0.690 177.552 177.300 -0.730 0.000 1.160 188 P CA 1.590 64.492 63.100 -0.329 0.000 0.777 188 P CB -0.284 31.112 31.700 -0.508 0.000 0.814 189 Y N -0.380 119.671 120.300 -0.417 0.000 2.420 189 Y HA 0.028 4.579 4.550 0.000 0.000 0.292 189 Y C 1.553 177.331 175.900 -0.203 0.000 1.119 189 Y CA 0.176 58.128 58.100 -0.247 0.000 1.229 189 Y CB -0.301 38.026 38.460 -0.222 0.000 1.026 189 Y HN -0.299 nan 8.280 nan 0.000 0.554 190 V N 1.470 121.316 119.914 -0.114 0.000 2.686 190 V HA 0.087 4.207 4.120 0.000 0.000 0.295 190 V C -0.019 175.996 176.094 -0.132 0.000 1.057 190 V CA -1.550 60.681 62.300 -0.115 0.000 1.012 190 V CB 1.311 33.077 31.823 -0.095 0.000 1.006 190 V HN 0.086 nan 8.190 nan 0.000 0.477 191 K N 3.504 123.866 120.400 -0.062 0.000 2.436 191 K HA 0.057 4.377 4.320 0.000 0.000 0.282 191 K C -0.217 176.366 176.600 -0.028 0.000 1.044 191 K CA 0.014 56.288 56.287 -0.023 0.000 1.028 191 K CB 0.011 32.513 32.500 0.003 0.000 0.919 191 K HN 0.620 nan 8.250 nan 0.000 0.474 192 Y N 2.079 122.303 120.300 -0.127 0.000 2.996 192 Y HA -0.160 4.390 4.550 0.000 0.000 0.347 192 Y C 1.344 177.209 175.900 -0.058 0.000 1.276 192 Y CA 2.032 60.062 58.100 -0.117 0.000 1.601 192 Y CB -0.051 38.372 38.460 -0.062 0.000 1.193 192 Y HN 0.933 nan 8.280 nan 0.000 0.582 193 G N 3.993 112.473 108.800 -0.532 0.000 2.213 193 G HA2 -0.274 3.686 3.960 0.000 0.000 0.236 193 G HA3 -0.274 3.686 3.960 0.000 0.000 0.236 193 G C 0.546 175.354 174.900 -0.154 0.000 0.991 193 G CA 0.301 45.179 45.100 -0.369 0.000 0.629 193 G HN 0.612 nan 8.290 nan 0.000 0.517 194 D N -0.694 119.643 120.400 -0.106 0.000 2.398 194 D HA 0.304 4.944 4.640 0.000 0.000 0.210 194 D C 0.829 177.116 176.300 -0.021 0.000 1.094 194 D CA -0.331 53.635 54.000 -0.056 0.000 0.839 194 D CB 0.284 41.057 40.800 -0.045 0.000 0.963 194 D HN 0.428 nan 8.370 nan 0.000 0.506 195 F N 0.000 119.848 119.950 -0.170 0.000 2.286 195 F HA 0.000 4.527 4.527 0.000 0.000 0.279 195 F CA 0.000 57.929 58.000 -0.119 0.000 1.383 195 F CB 0.000 38.909 39.000 -0.152 0.000 1.145 195 F HN 0.000 nan 8.300 nan 0.000 0.574