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 1uz6_1_M DATA FIRST_RESID 1 DATA SEQUENCE DIVMTQAAFS NPVTLGTSAS IScRSSSNGI TYLYWYLQKP GQSPQLLIYQ DATA SEQUENCE MSNLASGVPD RFSSSGSGTD FTLRISRVEA EDVGVYYcAQ NLEVPWTFGG DATA SEQUENCE GTKLEKRADA APTVSIFPPS SEQLTSGGAS VVcFLNNFYP KDINVKWKID DATA SEQUENCE GSERQNGVLN SWTDQDSKDS TYSMSSTLTL TKDEYERHNS YTcEATXXXX DATA SEQUENCE XXPIVKSFNR NR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.305 176.300 0.008 0.000 2.045 1 D CA 0.000 54.005 54.000 0.009 0.000 0.868 1 D CB 0.000 40.814 40.800 0.023 0.000 0.688 2 I N 1.070 121.640 120.570 -0.000 0.000 2.416 2 I HA 0.218 4.389 4.170 0.001 0.000 0.288 2 I C 0.001 176.132 176.117 0.023 0.000 1.051 2 I CA -0.643 60.660 61.300 0.005 0.000 1.375 2 I CB 0.898 38.890 38.000 -0.013 0.000 1.407 2 I HN 0.050 nan 8.210 nan 0.000 0.516 3 V N 7.691 127.626 119.914 0.035 0.000 2.432 3 V HA 0.232 4.353 4.120 0.001 0.000 0.271 3 V C 0.372 176.504 176.094 0.064 0.000 1.046 3 V CA -0.393 61.937 62.300 0.050 0.000 0.945 3 V CB 0.936 32.787 31.823 0.046 0.000 0.992 3 V HN 0.554 nan 8.190 nan 0.000 0.471 4 M N 4.226 123.872 119.600 0.076 0.000 2.088 4 M HA 0.391 4.872 4.480 0.001 0.000 0.346 4 M C -0.060 176.304 176.300 0.106 0.000 1.111 4 M CA -0.029 55.327 55.300 0.093 0.000 1.017 4 M CB 0.970 33.617 32.600 0.077 0.000 1.568 4 M HN 0.530 nan 8.290 nan 0.000 0.445 5 T N 4.824 119.442 114.554 0.106 0.000 2.824 5 T HA 0.690 5.041 4.350 0.001 0.000 0.280 5 T C -0.131 174.639 174.700 0.117 0.000 0.995 5 T CA -0.678 61.481 62.100 0.098 0.000 1.009 5 T CB 1.624 70.537 68.868 0.075 0.000 0.955 5 T HN 0.673 nan 8.240 nan 0.000 0.452 6 Q N 1.021 120.886 119.800 0.108 0.000 2.482 6 Q HA 0.766 5.106 4.340 0.001 0.000 0.286 6 Q C -1.244 174.798 176.000 0.069 0.000 1.007 6 Q CA -1.433 54.440 55.803 0.117 0.000 0.801 6 Q CB 1.618 30.459 28.738 0.171 0.000 1.455 6 Q HN 0.647 nan 8.270 nan 0.000 0.398 7 A N 0.697 123.557 122.820 0.067 0.000 2.483 7 A HA 0.489 4.810 4.320 0.001 0.000 0.238 7 A C 0.988 178.544 177.584 -0.047 0.000 1.070 7 A CA 0.362 52.419 52.037 0.033 0.000 0.770 7 A CB 0.260 19.299 19.000 0.066 0.000 1.008 7 A HN 0.982 nan 8.150 nan 0.000 0.497 8 A N 1.465 124.194 122.820 -0.150 0.000 2.066 8 A HA 0.400 4.721 4.320 0.001 0.000 0.218 8 A C 0.153 177.246 177.584 -0.817 0.000 1.157 8 A CA 0.840 52.583 52.037 -0.489 0.000 0.670 8 A CB -0.212 18.421 19.000 -0.612 0.000 0.804 8 A HN 0.687 nan 8.150 nan 0.000 0.453 9 F N -0.905 119.072 119.950 0.046 0.000 2.581 9 F HA 0.431 4.959 4.527 0.001 0.000 0.311 9 F C 0.573 176.404 175.800 0.051 0.000 1.113 9 F CA -0.846 57.183 58.000 0.049 0.000 0.935 9 F CB 1.537 40.559 39.000 0.037 0.000 1.232 9 F HN 0.027 nan 8.300 nan 0.000 0.445 10 S N 2.112 117.952 115.700 0.234 0.000 2.600 10 S HA 0.311 4.782 4.470 0.001 0.000 0.265 10 S C 0.047 174.731 174.600 0.140 0.000 1.325 10 S CA -0.920 57.367 58.200 0.144 0.000 1.002 10 S CB 0.481 63.742 63.200 0.101 0.000 0.921 10 S HN 0.601 nan 8.310 nan 0.000 0.554 11 N N 2.455 121.207 118.700 0.087 0.000 2.416 11 N HA 0.184 4.925 4.740 0.001 0.000 0.246 11 N C -2.494 173.059 175.510 0.072 0.000 1.260 11 N CA -0.715 52.376 53.050 0.068 0.000 0.897 11 N CB -0.072 38.439 38.487 0.042 0.000 1.110 11 N HN 0.561 nan 8.380 nan 0.000 0.439 12 P HA 0.036 nan 4.420 nan 0.000 0.267 12 P C -0.595 176.739 177.300 0.056 0.000 1.209 12 P CA 0.093 63.248 63.100 0.090 0.000 0.763 12 P CB 0.497 32.264 31.700 0.111 0.000 0.816 13 V N 4.504 124.445 119.914 0.045 0.000 2.384 13 V HA 0.195 4.315 4.120 0.001 0.000 0.287 13 V C 0.731 176.820 176.094 -0.008 0.000 1.020 13 V CA -0.349 61.956 62.300 0.008 0.000 0.850 13 V CB 1.435 33.253 31.823 -0.007 0.000 0.987 13 V HN 0.475 nan 8.190 nan 0.000 0.436 14 T N 6.431 120.973 114.554 -0.020 0.000 2.916 14 T HA 0.334 4.685 4.350 0.001 0.000 0.303 14 T C 0.302 174.976 174.700 -0.044 0.000 1.025 14 T CA -0.122 61.956 62.100 -0.036 0.000 1.142 14 T CB 0.204 69.053 68.868 -0.032 0.000 0.947 14 T HN 0.370 nan 8.240 nan 0.000 0.544 15 L N 2.867 124.058 121.223 -0.052 0.000 2.525 15 L HA 0.253 4.594 4.340 0.001 0.000 0.278 15 L C 1.699 178.541 176.870 -0.047 0.000 1.218 15 L CA 0.677 55.487 54.840 -0.049 0.000 0.878 15 L CB -0.146 41.882 42.059 -0.052 0.000 1.127 15 L HN 1.055 nan 8.230 nan 0.000 0.492 16 G N 1.709 110.478 108.800 -0.051 0.000 2.225 16 G HA2 -0.260 3.701 3.960 0.001 0.000 0.254 16 G HA3 -0.260 3.701 3.960 0.001 0.000 0.254 16 G C 0.348 175.214 174.900 -0.057 0.000 0.988 16 G CA 0.231 45.301 45.100 -0.051 0.000 0.625 16 G HN 0.590 nan 8.290 nan 0.000 0.527 17 T N 1.221 115.739 114.554 -0.059 0.000 2.927 17 T HA 0.619 4.970 4.350 0.001 0.000 0.281 17 T C 0.581 175.232 174.700 -0.083 0.000 0.998 17 T CA 0.193 62.256 62.100 -0.061 0.000 1.019 17 T CB 1.623 70.462 68.868 -0.048 0.000 1.061 17 T HN 0.300 nan 8.240 nan 0.000 0.518 18 S N 1.186 116.834 115.700 -0.087 0.000 2.564 18 S HA 0.535 5.005 4.470 0.001 0.000 0.278 18 S C 0.211 174.744 174.600 -0.111 0.000 1.333 18 S CA -0.855 57.277 58.200 -0.114 0.000 1.048 18 S CB 0.514 63.652 63.200 -0.104 0.000 0.900 18 S HN 0.882 nan 8.310 nan 0.000 0.505 19 A N 2.471 125.200 122.820 -0.151 0.000 2.325 19 A HA 0.744 5.065 4.320 0.001 0.000 0.333 19 A C -0.188 177.291 177.584 -0.175 0.000 1.155 19 A CA -0.634 51.314 52.037 -0.148 0.000 0.814 19 A CB 0.963 19.858 19.000 -0.176 0.000 1.206 19 A HN 0.628 nan 8.150 nan 0.000 0.482 20 S N 0.890 116.508 115.700 -0.137 0.000 2.561 20 S HA 0.617 5.087 4.470 0.001 0.000 0.303 20 S C -0.847 173.683 174.600 -0.117 0.000 1.110 20 S CA -0.200 57.918 58.200 -0.137 0.000 1.034 20 S CB 0.738 63.889 63.200 -0.082 0.000 1.010 20 S HN 0.531 nan 8.310 nan 0.000 0.482 21 I N 3.104 123.574 120.570 -0.167 0.000 2.418 21 I HA 0.378 4.549 4.170 0.001 0.000 0.287 21 I C 0.151 176.293 176.117 0.042 0.000 1.008 21 I CA -0.362 60.888 61.300 -0.084 0.000 1.104 21 I CB 2.009 39.906 38.000 -0.172 0.000 1.264 21 I HN 0.642 nan 8.210 nan 0.000 0.438 22 S N 5.009 120.808 115.700 0.164 0.000 2.651 22 S HA 0.752 5.223 4.470 0.001 0.000 0.291 22 S C -0.715 174.108 174.600 0.371 0.000 1.141 22 S CA -0.630 57.719 58.200 0.249 0.000 1.027 22 S CB 2.141 65.424 63.200 0.139 0.000 1.043 22 S HN 0.749 nan 8.310 nan 0.000 0.530 23 c N 1.676 120.518 118.600 0.402 0.000 2.985 23 c HA 0.750 5.321 4.570 0.001 0.000 0.332 23 c C -1.009 173.256 174.090 0.291 0.000 1.164 23 c CA -0.432 56.115 56.329 0.363 0.000 1.347 23 c CB 1.253 43.983 42.510 0.366 0.000 1.764 23 c HN 1.133 nan 8.230 nan 0.000 0.489 24 R N 2.813 123.425 120.500 0.187 0.000 2.621 24 R HA 0.651 4.992 4.340 0.001 0.000 0.292 24 R C -0.913 175.469 176.300 0.138 0.000 0.969 24 R CA -0.110 56.033 56.100 0.072 0.000 0.887 24 R CB 2.121 32.427 30.300 0.011 0.000 1.180 24 R HN 0.792 nan 8.270 nan 0.000 0.450 25 S N 0.320 116.104 115.700 0.139 0.000 2.525 25 S HA 0.129 4.599 4.470 0.001 0.000 0.290 25 S C 1.010 175.651 174.600 0.070 0.000 1.152 25 S CA -0.566 57.736 58.200 0.170 0.000 1.072 25 S CB 1.398 64.788 63.200 0.316 0.000 1.027 25 S HN 0.701 nan 8.310 nan 0.000 0.500 26 S N 2.316 118.051 115.700 0.058 0.000 2.561 26 S HA 0.012 4.482 4.470 0.001 0.000 0.225 26 S C 1.052 175.668 174.600 0.027 0.000 0.977 26 S CA 0.806 59.026 58.200 0.033 0.000 0.926 26 S CB -0.216 63.002 63.200 0.030 0.000 0.769 26 S HN 0.921 nan 8.310 nan 0.000 0.533 27 S N 0.475 116.211 115.700 0.061 0.000 2.648 27 S HA 0.077 4.548 4.470 0.001 0.000 0.270 27 S C 0.881 175.507 174.600 0.043 0.000 1.034 27 S CA 0.047 58.272 58.200 0.041 0.000 1.376 27 S CB -0.802 62.414 63.200 0.027 0.000 1.227 27 S HN 0.527 nan 8.310 nan 0.000 0.676 28 N N 2.264 121.003 118.700 0.065 0.000 2.398 28 N HA 0.286 5.027 4.740 0.001 0.000 0.188 28 N C 1.397 176.927 175.510 0.033 0.000 1.122 28 N CA 0.965 54.048 53.050 0.056 0.000 0.866 28 N CB -0.383 38.154 38.487 0.084 0.000 0.970 28 N HN 0.866 nan 8.380 nan 0.000 0.462 29 G N -0.083 108.734 108.800 0.029 0.000 2.176 29 G HA2 -0.268 3.693 3.960 0.001 0.000 0.253 29 G HA3 -0.268 3.693 3.960 0.001 0.000 0.253 29 G C -0.185 174.690 174.900 -0.041 0.000 0.979 29 G CA 0.251 45.352 45.100 0.000 0.000 0.641 29 G HN 0.400 nan 8.290 nan 0.000 0.530 30 I N 1.711 122.240 120.570 -0.068 0.000 2.396 30 I HA 0.384 4.554 4.170 0.001 0.000 0.292 30 I C 0.351 176.286 176.117 -0.303 0.000 0.999 30 I CA -0.315 60.835 61.300 -0.250 0.000 1.310 30 I CB 1.641 39.395 38.000 -0.411 0.000 1.404 30 I HN -0.015 nan 8.210 nan 0.000 0.496 31 T N 5.934 120.286 114.554 -0.338 0.000 2.743 31 T HA 0.280 4.631 4.350 0.001 0.000 0.292 31 T C -0.294 174.128 174.700 -0.463 0.000 0.972 31 T CA -0.162 61.787 62.100 -0.251 0.000 0.967 31 T CB -0.026 68.757 68.868 -0.142 0.000 0.926 31 T HN 0.202 nan 8.240 nan 0.000 0.459 32 Y N 3.680 123.842 120.300 -0.230 0.000 2.724 32 Y HA 0.388 4.939 4.550 0.001 0.000 0.354 32 Y C 0.088 175.686 175.900 -0.503 0.000 1.270 32 Y CA -0.741 57.166 58.100 -0.322 0.000 1.902 32 Y CB -0.232 38.130 38.460 -0.163 0.000 1.981 32 Y HN 0.407 nan 8.280 nan 0.000 0.428 33 L N 1.585 122.395 121.223 -0.689 0.000 2.346 33 L HA 0.607 4.947 4.340 0.001 0.000 0.276 33 L C -1.540 174.749 176.870 -0.968 0.000 1.006 33 L CA -1.055 53.335 54.840 -0.751 0.000 0.817 33 L CB 0.862 42.426 42.059 -0.825 0.000 1.272 33 L HN 0.163 nan 8.230 nan 0.000 0.421 34 Y N 2.277 122.391 120.300 -0.309 0.000 2.499 34 Y HA 0.557 5.107 4.550 0.001 0.000 0.347 34 Y C -1.290 174.458 175.900 -0.252 0.000 0.987 34 Y CA -0.495 57.531 58.100 -0.123 0.000 1.044 34 Y CB 1.646 40.188 38.460 0.137 0.000 1.245 34 Y HN 0.530 nan 8.280 nan 0.000 0.461 35 W N 2.167 123.543 121.300 0.127 0.000 2.656 35 W HA 0.629 5.290 4.660 0.001 0.000 0.327 35 W C -1.482 175.071 176.519 0.057 0.000 1.041 35 W CA -0.750 56.709 57.345 0.189 0.000 1.229 35 W CB 1.197 30.753 29.460 0.161 0.000 1.397 35 W HN 0.357 nan 8.180 nan 0.000 0.479 36 Y N 2.685 123.314 120.300 0.548 0.000 2.468 36 Y HA 0.612 5.162 4.550 0.001 0.000 0.342 36 Y C -0.203 175.895 175.900 0.331 0.000 1.021 36 Y CA -1.249 57.078 58.100 0.378 0.000 1.079 36 Y CB 1.698 40.358 38.460 0.332 0.000 1.226 36 Y HN 0.162 nan 8.280 nan 0.000 0.460 37 L N 2.971 124.352 121.223 0.262 0.000 2.322 37 L HA 0.498 4.839 4.340 0.001 0.000 0.281 37 L C -1.022 175.874 176.870 0.043 0.000 1.014 37 L CA -0.645 54.159 54.840 -0.060 0.000 0.815 37 L CB 1.685 43.600 42.059 -0.240 0.000 1.247 37 L HN 0.693 nan 8.230 nan 0.000 0.421 38 Q N 5.097 124.914 119.800 0.029 0.000 2.381 38 Q HA 0.325 4.666 4.340 0.001 0.000 0.263 38 Q C -1.122 174.873 176.000 -0.008 0.000 1.030 38 Q CA -0.661 55.175 55.803 0.055 0.000 0.772 38 Q CB 1.436 30.271 28.738 0.161 0.000 1.232 38 Q HN 0.551 nan 8.270 nan 0.000 0.476 39 K N 3.595 123.987 120.400 -0.015 0.000 2.126 39 K HA 0.359 4.680 4.320 0.001 0.000 0.257 39 K C -2.416 174.194 176.600 0.017 0.000 1.007 39 K CA -1.806 54.478 56.287 -0.006 0.000 0.928 39 K CB 0.487 32.986 32.500 -0.001 0.000 1.013 39 K HN 0.419 nan 8.250 nan 0.000 0.473 40 P HA -0.028 nan 4.420 nan 0.000 0.263 40 P C 0.441 177.759 177.300 0.030 0.000 1.195 40 P CA 0.716 63.839 63.100 0.039 0.000 0.762 40 P CB 0.451 32.181 31.700 0.050 0.000 0.799 41 G N 1.926 110.742 108.800 0.027 0.000 2.179 41 G HA2 -0.240 3.721 3.960 0.001 0.000 0.260 41 G HA3 -0.240 3.721 3.960 0.001 0.000 0.260 41 G C 0.035 174.939 174.900 0.006 0.000 0.977 41 G CA -0.175 44.935 45.100 0.017 0.000 0.641 41 G HN 0.577 nan 8.290 nan 0.000 0.533 42 Q N 0.147 119.950 119.800 0.004 0.000 2.359 42 Q HA 0.645 4.986 4.340 0.001 0.000 0.275 42 Q C 0.490 176.482 176.000 -0.013 0.000 1.082 42 Q CA -0.165 55.636 55.803 -0.003 0.000 0.849 42 Q CB 1.815 30.554 28.738 0.002 0.000 1.377 42 Q HN 0.567 nan 8.270 nan 0.000 0.452 43 S N 0.421 116.107 115.700 -0.023 0.000 2.614 43 S HA 0.422 4.893 4.470 0.001 0.000 0.265 43 S C -2.392 172.193 174.600 -0.025 0.000 1.303 43 S CA -1.108 57.065 58.200 -0.044 0.000 1.000 43 S CB 0.216 63.384 63.200 -0.054 0.000 0.935 43 S HN 0.262 nan 8.310 nan 0.000 0.551 44 P HA 0.198 nan 4.420 nan 0.000 0.268 44 P C -1.002 176.371 177.300 0.120 0.000 1.204 44 P CA -0.126 62.986 63.100 0.019 0.000 0.768 44 P CB 0.197 31.816 31.700 -0.134 0.000 0.842 45 Q N 2.222 122.136 119.800 0.190 0.000 2.333 45 Q HA 0.525 4.866 4.340 0.001 0.000 0.267 45 Q C -1.007 175.124 176.000 0.219 0.000 1.012 45 Q CA -1.256 54.651 55.803 0.174 0.000 0.824 45 Q CB 1.198 29.971 28.738 0.058 0.000 1.290 45 Q HN 0.168 nan 8.270 nan 0.000 0.449 46 L N 3.980 125.269 121.223 0.110 0.000 2.462 46 L HA 0.079 4.419 4.340 0.001 0.000 0.272 46 L C -0.327 176.491 176.870 -0.087 0.000 1.166 46 L CA 0.551 55.250 54.840 -0.235 0.000 0.880 46 L CB 0.314 42.268 42.059 -0.174 0.000 1.142 46 L HN 1.005 nan 8.230 nan 0.000 0.473 47 L N 5.165 126.341 121.223 -0.078 0.000 2.265 47 L HA 0.296 4.636 4.340 0.001 0.000 0.195 47 L C 0.274 177.158 176.870 0.024 0.000 1.083 47 L CA 0.408 55.209 54.840 -0.065 0.000 0.798 47 L CB 0.039 42.049 42.059 -0.083 0.000 0.989 47 L HN 0.476 nan 8.230 nan 0.000 0.472 48 I N -0.901 119.735 120.570 0.111 0.000 2.647 48 I HA 0.249 4.419 4.170 0.001 0.000 0.295 48 I C -1.497 174.717 176.117 0.162 0.000 1.078 48 I CA -0.908 60.456 61.300 0.105 0.000 1.048 48 I CB 2.323 40.414 38.000 0.152 0.000 1.239 48 I HN -0.033 nan 8.210 nan 0.000 0.421 49 Y N 2.378 122.686 120.300 0.012 0.000 2.425 49 Y HA 0.516 5.066 4.550 0.001 0.000 0.344 49 Y C -0.072 175.682 175.900 -0.244 0.000 0.969 49 Y CA -1.214 56.857 58.100 -0.048 0.000 1.052 49 Y CB 1.334 39.930 38.460 0.226 0.000 1.215 49 Y HN 0.693 nan 8.280 nan 0.000 0.451 50 Q N 4.219 123.706 119.800 -0.522 0.000 2.487 50 Q HA -0.338 4.003 4.340 0.001 0.000 0.279 50 Q C 0.455 176.225 176.000 -0.383 0.000 1.228 50 Q CA 0.853 56.347 55.803 -0.515 0.000 0.873 50 Q CB -1.221 27.317 28.738 -0.333 0.000 1.260 50 Q HN 1.124 nan 8.270 nan 0.000 0.471 51 M N -1.807 117.602 119.600 -0.317 0.000 2.832 51 M HA -0.341 4.140 4.480 0.001 0.000 0.151 51 M C 1.058 177.278 176.300 -0.134 0.000 0.691 51 M CA 2.963 58.163 55.300 -0.168 0.000 0.581 51 M CB -1.785 30.723 32.600 -0.152 0.000 2.120 51 M HN 0.647 nan 8.290 nan 0.000 0.260 52 S N -0.347 115.238 115.700 -0.191 0.000 2.540 52 S HA 0.367 4.837 4.470 0.001 0.000 0.218 52 S C 0.271 174.738 174.600 -0.223 0.000 0.977 52 S CA -0.066 58.038 58.200 -0.161 0.000 0.918 52 S CB -0.167 62.953 63.200 -0.132 0.000 0.806 52 S HN 0.616 nan 8.310 nan 0.000 0.496 53 N N 2.349 120.809 118.700 -0.400 0.000 2.444 53 N HA 0.391 5.132 4.740 0.001 0.000 0.262 53 N C -0.850 174.360 175.510 -0.501 0.000 0.974 53 N CA -0.336 52.368 53.050 -0.578 0.000 0.933 53 N CB 1.559 39.327 38.487 -1.198 0.000 1.137 53 N HN 0.281 nan 8.380 nan 0.000 0.498 54 L N 1.373 122.468 121.223 -0.213 0.000 2.439 54 L HA 0.315 4.656 4.340 0.001 0.000 0.269 54 L C 1.161 178.061 176.870 0.050 0.000 1.179 54 L CA -0.428 54.373 54.840 -0.064 0.000 0.828 54 L CB 0.520 42.578 42.059 -0.002 0.000 1.106 54 L HN 0.430 nan 8.230 nan 0.000 0.467 55 A N 2.441 125.340 122.820 0.132 0.000 2.332 55 A HA 0.250 4.570 4.320 0.001 0.000 0.258 55 A C 0.381 178.027 177.584 0.104 0.000 1.087 55 A CA -0.208 51.947 52.037 0.198 0.000 0.802 55 A CB 0.675 19.757 19.000 0.136 0.000 1.042 55 A HN 0.693 nan 8.150 nan 0.000 0.489 56 S N -0.098 115.660 115.700 0.097 0.000 2.552 56 S HA 0.393 4.864 4.470 0.001 0.000 0.289 56 S C 1.441 176.065 174.600 0.041 0.000 1.304 56 S CA 1.092 59.329 58.200 0.063 0.000 1.063 56 S CB -0.160 63.071 63.200 0.052 0.000 0.848 56 S HN 2.404 nan 8.310 nan 0.000 0.499 57 G N 2.712 111.534 108.800 0.037 0.000 2.166 57 G HA2 -0.215 3.746 3.960 0.001 0.000 0.260 57 G HA3 -0.215 3.746 3.960 0.001 0.000 0.260 57 G C 0.035 174.952 174.900 0.028 0.000 0.986 57 G CA 0.282 45.401 45.100 0.031 0.000 0.683 57 G HN 0.901 nan 8.290 nan 0.000 0.527 58 V N 1.617 121.546 119.914 0.026 0.000 2.439 58 V HA 0.484 4.604 4.120 0.001 0.000 0.282 58 V C -1.171 174.977 176.094 0.092 0.000 1.039 58 V CA -1.549 60.757 62.300 0.009 0.000 0.913 58 V CB 1.525 33.311 31.823 -0.061 0.000 0.983 58 V HN 0.155 nan 8.190 nan 0.000 0.460 59 P HA 0.185 nan 4.420 nan 0.000 0.270 59 P C -0.089 177.341 177.300 0.218 0.000 1.223 59 P CA -0.306 62.918 63.100 0.207 0.000 0.785 59 P CB 0.563 32.415 31.700 0.254 0.000 0.923 60 D N 0.125 120.592 120.400 0.112 0.000 2.348 60 D HA -0.066 4.575 4.640 0.001 0.000 0.216 60 D C 1.556 177.875 176.300 0.032 0.000 0.970 60 D CA 0.731 54.772 54.000 0.067 0.000 0.889 60 D CB -0.347 40.469 40.800 0.026 0.000 0.912 60 D HN 0.339 nan 8.370 nan 0.000 0.524 61 R N -0.172 120.328 120.500 -0.000 0.000 2.159 61 R HA -0.038 4.302 4.340 0.001 0.000 0.237 61 R C 0.100 176.214 176.300 -0.309 0.000 1.131 61 R CA 0.492 56.484 56.100 -0.181 0.000 0.982 61 R CB -0.243 29.885 30.300 -0.287 0.000 0.868 61 R HN 0.186 nan 8.270 nan 0.000 0.453 62 F N 1.009 120.928 119.950 -0.051 0.000 2.411 62 F HA 0.160 4.688 4.527 0.001 0.000 0.355 62 F C 0.537 176.282 175.800 -0.093 0.000 1.117 62 F CA -0.421 57.530 58.000 -0.082 0.000 1.139 62 F CB 1.248 40.222 39.000 -0.043 0.000 1.120 62 F HN -0.114 nan 8.300 nan 0.000 0.493 63 S N 1.279 116.977 115.700 -0.003 0.000 2.588 63 S HA 0.785 5.255 4.470 0.001 0.000 0.275 63 S C -0.900 173.650 174.600 -0.083 0.000 1.130 63 S CA -0.895 57.287 58.200 -0.030 0.000 0.855 63 S CB 1.939 65.114 63.200 -0.043 0.000 1.116 63 S HN 0.484 nan 8.310 nan 0.000 0.472 64 S N 0.728 116.407 115.700 -0.035 0.000 2.536 64 S HA 0.870 5.341 4.470 0.001 0.000 0.287 64 S C -0.822 173.818 174.600 0.067 0.000 1.101 64 S CA -0.204 58.006 58.200 0.016 0.000 0.950 64 S CB 1.159 64.455 63.200 0.161 0.000 1.056 64 S HN 1.602 nan 8.310 nan 0.000 0.481 65 S N 2.276 118.044 115.700 0.113 0.000 2.607 65 S HA 1.004 5.474 4.470 0.001 0.000 0.273 65 S C -0.233 174.488 174.600 0.202 0.000 1.148 65 S CA -0.292 57.976 58.200 0.112 0.000 0.833 65 S CB 1.267 64.499 63.200 0.053 0.000 1.130 65 S HN 1.727 nan 8.310 nan 0.000 0.470 66 G N -0.246 108.661 108.800 0.178 0.000 2.358 66 G HA2 0.424 4.384 3.960 0.001 0.000 0.301 66 G HA3 0.424 4.384 3.960 0.001 0.000 0.301 66 G C -1.300 173.673 174.900 0.122 0.000 1.539 66 G CA -0.454 44.761 45.100 0.191 0.000 0.893 66 G HN 0.986 nan 8.290 nan 0.000 0.636 67 S N 0.439 116.140 115.700 0.001 0.000 2.665 67 S HA 0.513 4.984 4.470 0.001 0.000 0.230 67 S C 1.523 176.088 174.600 -0.058 0.000 1.326 67 S CA 1.120 59.313 58.200 -0.012 0.000 1.055 67 S CB -0.330 62.851 63.200 -0.032 0.000 1.178 67 S HN 2.494 nan 8.310 nan 0.000 0.489 68 G N 3.221 112.060 108.800 0.065 0.000 3.163 68 G HA2 -0.342 3.619 3.960 0.001 0.000 0.227 68 G HA3 -0.342 3.619 3.960 0.001 0.000 0.227 68 G C 1.064 175.995 174.900 0.052 0.000 1.300 68 G CA 1.168 46.333 45.100 0.108 0.000 0.867 68 G HN 0.604 nan 8.290 nan 0.000 0.533 69 T N -0.186 114.205 114.554 -0.272 0.000 2.969 69 T HA 0.308 4.659 4.350 0.001 0.000 0.250 69 T C -0.169 174.002 174.700 -0.882 0.000 1.021 69 T CA 0.811 62.690 62.100 -0.368 0.000 1.003 69 T CB 0.305 69.076 68.868 -0.161 0.000 1.040 69 T HN 0.415 nan 8.240 nan 0.000 0.492 70 D N 0.505 120.293 120.400 -1.019 0.000 2.593 70 D HA 0.474 5.115 4.640 0.001 0.000 0.251 70 D C -1.410 174.436 176.300 -0.758 0.000 1.140 70 D CA -0.358 53.183 54.000 -0.765 0.000 0.855 70 D CB 1.054 41.670 40.800 -0.307 0.000 1.267 70 D HN 0.065 nan 8.370 nan 0.000 0.532 71 F N 0.264 120.283 119.950 0.114 0.000 2.631 71 F HA 0.613 5.141 4.527 0.001 0.000 0.328 71 F C 0.420 176.360 175.800 0.234 0.000 1.067 71 F CA -0.759 57.351 58.000 0.182 0.000 0.969 71 F CB 2.164 41.311 39.000 0.245 0.000 1.332 71 F HN -0.081 nan 8.300 nan 0.000 0.490 72 T N 2.153 116.961 114.554 0.424 0.000 3.109 72 T HA 0.397 4.748 4.350 0.001 0.000 0.311 72 T C -1.704 172.985 174.700 -0.018 0.000 1.011 72 T CA -0.382 61.828 62.100 0.184 0.000 1.026 72 T CB 1.513 70.425 68.868 0.074 0.000 1.047 72 T HN 0.547 nan 8.240 nan 0.000 0.448 73 L N 4.053 125.035 121.223 -0.401 0.000 2.260 73 L HA 0.618 4.959 4.340 0.001 0.000 0.289 73 L C 0.229 176.842 176.870 -0.428 0.000 1.057 73 L CA -0.251 54.150 54.840 -0.732 0.000 0.811 73 L CB 0.465 41.606 42.059 -1.530 0.000 1.184 73 L HN 0.545 nan 8.230 nan 0.000 0.429 74 R N 5.845 126.163 120.500 -0.304 0.000 2.393 74 R HA 0.613 4.953 4.340 0.001 0.000 0.310 74 R C -1.381 174.738 176.300 -0.303 0.000 0.968 74 R CA -0.595 55.356 56.100 -0.248 0.000 0.867 74 R CB 0.849 31.050 30.300 -0.165 0.000 1.124 74 R HN 0.762 nan 8.270 nan 0.000 0.450 75 I N 4.166 124.524 120.570 -0.353 0.000 2.390 75 I HA 0.159 4.329 4.170 0.001 0.000 0.283 75 I C 0.195 176.097 176.117 -0.358 0.000 1.016 75 I CA -0.640 60.357 61.300 -0.506 0.000 1.151 75 I CB 1.806 39.453 38.000 -0.588 0.000 1.293 75 I HN 0.660 nan 8.210 nan 0.000 0.458 76 S N 5.326 120.836 115.700 -0.318 0.000 2.592 76 S HA 0.439 4.909 4.470 0.001 0.000 0.271 76 S C 0.602 175.084 174.600 -0.196 0.000 1.326 76 S CA -0.556 57.519 58.200 -0.208 0.000 1.024 76 S CB 0.739 63.844 63.200 -0.157 0.000 0.921 76 S HN 0.737 nan 8.310 nan 0.000 0.527 77 R N -0.281 120.138 120.500 -0.134 0.000 3.264 77 R HA -0.108 4.233 4.340 0.001 0.000 0.251 77 R C -0.565 175.669 176.300 -0.109 0.000 0.971 77 R CA 0.367 56.405 56.100 -0.103 0.000 0.658 77 R CB -2.442 27.806 30.300 -0.086 0.000 1.095 77 R HN 0.532 nan 8.270 nan 0.000 0.443 78 V N 1.316 121.161 119.914 -0.115 0.000 2.694 78 V HA -0.079 4.042 4.120 0.001 0.000 0.306 78 V C 1.181 177.243 176.094 -0.054 0.000 1.054 78 V CA 0.925 63.164 62.300 -0.102 0.000 1.161 78 V CB 0.851 32.621 31.823 -0.087 0.000 0.916 78 V HN 0.294 nan 8.190 nan 0.000 0.490 79 E N 2.616 122.801 120.200 -0.026 0.000 2.249 79 E HA 0.600 4.950 4.350 0.001 0.000 0.263 79 E C 0.891 177.502 176.600 0.018 0.000 0.950 79 E CA -0.296 56.103 56.400 -0.001 0.000 0.827 79 E CB 1.545 31.255 29.700 0.017 0.000 1.220 79 E HN 0.629 nan 8.360 nan 0.000 0.411 80 A N 1.305 124.129 122.820 0.007 0.000 1.972 80 A HA -0.221 4.099 4.320 0.001 0.000 0.219 80 A C 1.828 179.431 177.584 0.032 0.000 1.169 80 A CA 1.875 53.916 52.037 0.006 0.000 0.635 80 A CB -0.675 18.316 19.000 -0.015 0.000 0.810 80 A HN 0.763 nan 8.150 nan 0.000 0.446 81 E N -0.392 119.837 120.200 0.048 0.000 2.418 81 E HA -0.149 4.202 4.350 0.001 0.000 0.197 81 E C 0.284 176.951 176.600 0.112 0.000 1.026 81 E CA 0.916 57.355 56.400 0.066 0.000 0.862 81 E CB -0.265 29.474 29.700 0.064 0.000 0.799 81 E HN 0.443 nan 8.360 nan 0.000 0.518 82 D N 1.181 121.672 120.400 0.152 0.000 2.312 82 D HA -0.035 4.606 4.640 0.001 0.000 0.211 82 D C 0.633 177.088 176.300 0.258 0.000 0.964 82 D CA 0.274 54.435 54.000 0.270 0.000 0.877 82 D CB 0.119 41.085 40.800 0.278 0.000 0.924 82 D HN 0.074 nan 8.370 nan 0.000 0.515 83 V N 0.106 120.115 119.914 0.157 0.000 2.599 83 V HA 0.430 4.550 4.120 0.001 0.000 0.300 83 V C 0.695 176.846 176.094 0.095 0.000 1.034 83 V CA 1.257 63.642 62.300 0.142 0.000 1.115 83 V CB 0.467 32.336 31.823 0.076 0.000 0.934 83 V HN 0.402 nan 8.190 nan 0.000 0.485 84 G N 4.474 113.334 108.800 0.100 0.000 2.327 84 G HA2 0.309 4.269 3.960 0.001 0.000 0.291 84 G HA3 0.309 4.269 3.960 0.001 0.000 0.291 84 G C -1.557 173.332 174.900 -0.017 0.000 1.290 84 G CA -0.167 44.929 45.100 -0.008 0.000 0.857 84 G HN 0.870 nan 8.290 nan 0.000 0.520 85 V N 0.831 120.683 119.914 -0.103 0.000 2.370 85 V HA 0.519 4.640 4.120 0.001 0.000 0.283 85 V C -0.993 174.970 176.094 -0.218 0.000 1.023 85 V CA -0.557 61.670 62.300 -0.122 0.000 0.857 85 V CB 0.831 32.558 31.823 -0.159 0.000 0.985 85 V HN 0.540 nan 8.190 nan 0.000 0.443 86 Y N 4.390 124.677 120.300 -0.022 0.000 2.326 86 Y HA 0.545 5.095 4.550 0.001 0.000 0.337 86 Y C -0.277 175.705 175.900 0.136 0.000 1.023 86 Y CA -0.388 57.812 58.100 0.168 0.000 1.143 86 Y CB 0.996 39.588 38.460 0.220 0.000 1.183 86 Y HN 0.529 nan 8.280 nan 0.000 0.485 87 Y N 2.206 122.821 120.300 0.525 0.000 2.352 87 Y HA 0.461 5.011 4.550 0.001 0.000 0.339 87 Y C 0.274 176.442 175.900 0.445 0.000 0.992 87 Y CA -1.286 57.085 58.100 0.452 0.000 1.100 87 Y CB 1.100 39.801 38.460 0.403 0.000 1.192 87 Y HN 0.704 nan 8.280 nan 0.000 0.458 88 c N 1.144 119.887 118.600 0.238 0.000 2.398 88 c HA 1.000 5.571 4.570 0.001 0.000 0.364 88 c C 0.151 174.237 174.090 -0.007 0.000 1.219 88 c CA -0.613 55.501 56.329 -0.357 0.000 2.312 88 c CB 0.062 42.034 42.510 -0.896 0.000 2.428 88 c HN 1.003 nan 8.230 nan 0.000 0.564 89 A N 2.338 125.103 122.820 -0.093 0.000 2.594 89 A HA 0.880 5.201 4.320 0.001 0.000 0.291 89 A C -1.104 176.441 177.584 -0.065 0.000 1.105 89 A CA -0.564 51.429 52.037 -0.074 0.000 0.694 89 A CB 1.677 20.634 19.000 -0.070 0.000 1.291 89 A HN 1.245 nan 8.150 nan 0.000 0.410 90 Q N 0.014 119.703 119.800 -0.185 0.000 2.456 90 Q HA 0.680 5.021 4.340 0.001 0.000 0.283 90 Q C -0.927 174.672 176.000 -0.667 0.000 1.084 90 Q CA -0.469 55.189 55.803 -0.242 0.000 0.801 90 Q CB 1.494 30.121 28.738 -0.185 0.000 1.434 90 Q HN 0.662 nan 8.270 nan 0.000 0.419 91 N N 1.661 119.970 118.700 -0.652 0.000 2.545 91 N HA 0.066 4.807 4.740 0.001 0.000 0.283 91 N C -0.572 174.629 175.510 -0.515 0.000 1.596 91 N CA -0.292 52.214 53.050 -0.906 0.000 0.862 91 N CB 0.083 37.495 38.487 -1.792 0.000 1.422 91 N HN 0.590 nan 8.380 nan 0.000 0.489 92 L N 0.712 121.729 121.223 -0.343 0.000 2.017 92 L HA 0.177 4.517 4.340 0.001 0.000 0.208 92 L C 0.179 176.868 176.870 -0.302 0.000 1.073 92 L CA 1.911 56.532 54.840 -0.365 0.000 0.745 92 L CB -0.102 41.858 42.059 -0.165 0.000 0.894 92 L HN 0.261 nan 8.230 nan 0.000 0.432 93 E N -1.277 118.789 120.200 -0.224 0.000 2.212 93 E HA 0.373 4.723 4.350 0.001 0.000 0.268 93 E C -1.088 175.419 176.600 -0.154 0.000 0.902 93 E CA -0.885 55.419 56.400 -0.160 0.000 0.779 93 E CB 2.418 32.059 29.700 -0.099 0.000 1.172 93 E HN -0.144 nan 8.360 nan 0.000 0.409 94 V N 4.330 124.183 119.914 -0.102 0.000 2.583 94 V HA 0.193 4.313 4.120 0.001 0.000 0.287 94 V C -1.679 174.405 176.094 -0.016 0.000 1.051 94 V CA -1.098 61.176 62.300 -0.043 0.000 1.010 94 V CB 0.664 32.480 31.823 -0.012 0.000 0.988 94 V HN 0.642 nan 8.190 nan 0.000 0.478 95 P HA 0.184 nan 4.420 nan 0.000 0.281 95 P C -0.746 176.599 177.300 0.077 0.000 1.249 95 P CA -0.808 62.334 63.100 0.070 0.000 0.810 95 P CB 0.570 32.319 31.700 0.080 0.000 1.008 96 W N 1.531 122.776 121.300 -0.093 0.000 2.391 96 W HA 0.112 4.773 4.660 0.001 0.000 0.339 96 W C 0.987 177.415 176.519 -0.151 0.000 1.252 96 W CA 1.039 58.282 57.345 -0.169 0.000 1.304 96 W CB -0.058 29.268 29.460 -0.222 0.000 1.179 96 W HN 0.354 nan 8.180 nan 0.000 0.567 97 T N 0.814 115.373 114.554 0.008 0.000 2.907 97 T HA 0.756 5.107 4.350 0.001 0.000 0.292 97 T C -1.046 173.572 174.700 -0.137 0.000 1.043 97 T CA -1.044 61.075 62.100 0.031 0.000 1.003 97 T CB 1.510 70.406 68.868 0.046 0.000 1.084 97 T HN 0.081 nan 8.240 nan 0.000 0.483 98 F N 0.193 120.206 119.950 0.105 0.000 2.538 98 F HA 0.692 5.220 4.527 0.002 0.000 0.325 98 F C 1.219 177.102 175.800 0.139 0.000 1.066 98 F CA -0.643 57.429 58.000 0.120 0.000 0.946 98 F CB 1.707 40.732 39.000 0.041 0.000 1.199 98 F HN 1.021 nan 8.300 nan 0.000 0.473 99 G N 0.236 109.253 108.800 0.363 0.000 2.667 99 G HA2 0.342 4.303 3.960 0.001 0.000 0.250 99 G HA3 0.342 4.303 3.960 0.001 0.000 0.250 99 G C 1.016 176.125 174.900 0.349 0.000 1.212 99 G CA -0.167 45.104 45.100 0.284 0.000 0.874 99 G HN 0.951 nan 8.290 nan 0.000 0.561 100 G N -1.162 107.762 108.800 0.207 0.000 2.534 100 G HA2 0.448 4.409 3.960 0.001 0.000 0.217 100 G HA3 0.448 4.409 3.960 0.001 0.000 0.217 100 G C 0.998 175.938 174.900 0.067 0.000 1.128 100 G CA 0.957 46.150 45.100 0.156 0.000 0.784 100 G HN 2.031 nan 8.290 nan 0.000 0.542 101 G N -1.667 107.088 108.800 -0.075 0.000 3.055 101 G HA2 0.132 4.092 3.960 0.001 0.000 0.686 101 G HA3 0.132 4.092 3.960 0.001 0.000 0.686 101 G C -0.537 174.204 174.900 -0.265 0.000 1.087 101 G CA -0.364 44.403 45.100 -0.554 0.000 0.779 101 G HN 0.547 nan 8.290 nan 0.000 0.599 102 T N 2.642 117.113 114.554 -0.139 0.000 2.786 102 T HA 0.494 4.845 4.350 0.001 0.000 0.283 102 T C 0.459 175.176 174.700 0.028 0.000 0.992 102 T CA -0.546 61.531 62.100 -0.038 0.000 0.954 102 T CB 1.536 70.458 68.868 0.091 0.000 0.934 102 T HN 0.717 nan 8.240 nan 0.000 0.440 103 K N 3.411 123.799 120.400 -0.020 0.000 2.339 103 K HA 0.338 4.659 4.320 0.001 0.000 0.286 103 K C -0.313 176.427 176.600 0.234 0.000 1.050 103 K CA -0.705 55.657 56.287 0.126 0.000 0.956 103 K CB 0.364 32.976 32.500 0.187 0.000 0.990 103 K HN 0.366 nan 8.250 nan 0.000 0.475 104 L N 4.234 125.629 121.223 0.287 0.000 2.331 104 L HA 0.230 4.570 4.340 0.001 0.000 0.278 104 L C -0.496 176.506 176.870 0.220 0.000 1.106 104 L CA 0.766 55.760 54.840 0.257 0.000 0.824 104 L CB 0.791 43.061 42.059 0.352 0.000 1.142 104 L HN 0.802 nan 8.230 nan 0.000 0.443 105 E N 2.823 123.136 120.200 0.187 0.000 2.476 105 E HA 0.546 4.896 4.350 0.001 0.000 0.246 105 E C -1.371 175.318 176.600 0.148 0.000 0.872 105 E CA -1.211 55.303 56.400 0.190 0.000 0.867 105 E CB 1.735 31.563 29.700 0.213 0.000 1.533 105 E HN 0.353 nan 8.360 nan 0.000 0.399 106 K N 0.704 121.112 120.400 0.013 0.000 2.513 106 K HA 0.390 4.711 4.320 0.001 0.000 0.251 106 K C -1.636 174.818 176.600 -0.243 0.000 0.939 106 K CA -0.478 55.786 56.287 -0.038 0.000 0.793 106 K CB 1.462 33.974 32.500 0.021 0.000 1.241 106 K HN 0.552 nan 8.250 nan 0.000 0.431 107 R N 1.768 121.924 120.500 -0.574 0.000 2.795 107 R HA 0.783 5.123 4.340 0.001 0.000 0.268 107 R C -1.155 174.887 176.300 -0.431 0.000 1.041 107 R CA -1.235 54.577 56.100 -0.480 0.000 0.927 107 R CB 0.737 30.747 30.300 -0.485 0.000 1.235 107 R HN 0.475 nan 8.270 nan 0.000 0.463 108 A N 1.323 124.021 122.820 -0.205 0.000 2.546 108 A HA 0.131 4.451 4.320 0.001 0.000 0.243 108 A C -0.554 177.049 177.584 0.032 0.000 1.063 108 A CA 0.054 52.058 52.037 -0.056 0.000 0.757 108 A CB -0.370 18.614 19.000 -0.026 0.000 0.991 108 A HN 0.640 nan 8.150 nan 0.000 0.503 109 D N 0.741 121.254 120.400 0.188 0.000 2.629 109 D HA 0.337 4.978 4.640 0.001 0.000 0.228 109 D C 0.304 176.722 176.300 0.197 0.000 1.127 109 D CA 2.015 56.189 54.000 0.290 0.000 0.855 109 D CB 0.435 41.352 40.800 0.195 0.000 1.180 109 D HN 0.817 nan 8.370 nan 0.000 0.484 110 A N 1.226 124.194 122.820 0.247 0.000 2.449 110 A HA 0.746 5.067 4.320 0.001 0.000 0.302 110 A C -0.625 177.077 177.584 0.196 0.000 1.048 110 A CA -0.583 51.561 52.037 0.179 0.000 0.708 110 A CB 1.656 20.753 19.000 0.161 0.000 1.274 110 A HN 0.560 nan 8.150 nan 0.000 0.410 111 A N 2.859 125.755 122.820 0.127 0.000 2.340 111 A HA 0.759 5.080 4.320 0.001 0.000 0.268 111 A C -2.322 175.329 177.584 0.112 0.000 1.100 111 A CA -1.457 50.635 52.037 0.092 0.000 0.803 111 A CB -0.223 18.800 19.000 0.039 0.000 1.043 111 A HN 0.605 nan 8.150 nan 0.000 0.488 112 P HA 0.198 nan 4.420 nan 0.000 0.275 112 P C -0.477 176.825 177.300 0.003 0.000 1.228 112 P CA 0.051 63.196 63.100 0.075 0.000 0.786 112 P CB 0.630 32.269 31.700 -0.102 0.000 0.927 113 T N 2.068 116.624 114.554 0.004 0.000 2.749 113 T HA 0.263 4.613 4.350 0.001 0.000 0.295 113 T C 0.252 174.915 174.700 -0.061 0.000 0.936 113 T CA -0.255 61.835 62.100 -0.017 0.000 1.060 113 T CB 0.242 69.118 68.868 0.014 0.000 0.904 113 T HN 0.100 nan 8.240 nan 0.000 0.500 114 V N 3.691 123.565 119.914 -0.066 0.000 2.394 114 V HA 0.489 4.610 4.120 0.001 0.000 0.282 114 V C 0.209 176.266 176.094 -0.062 0.000 1.031 114 V CA -0.597 61.650 62.300 -0.088 0.000 0.881 114 V CB 1.682 33.436 31.823 -0.116 0.000 0.982 114 V HN 0.905 nan 8.190 nan 0.000 0.451 115 S N 4.889 120.569 115.700 -0.034 0.000 2.502 115 S HA 0.666 5.137 4.470 0.001 0.000 0.304 115 S C -0.597 173.851 174.600 -0.253 0.000 1.097 115 S CA -0.391 57.708 58.200 -0.169 0.000 1.045 115 S CB 1.648 64.761 63.200 -0.146 0.000 1.019 115 S HN 0.663 nan 8.310 nan 0.000 0.481 116 I N 3.077 123.435 120.570 -0.354 0.000 2.441 116 I HA 0.555 4.726 4.170 0.001 0.000 0.295 116 I C -1.775 174.074 176.117 -0.446 0.000 0.994 116 I CA -1.005 60.185 61.300 -0.185 0.000 1.144 116 I CB 0.809 38.851 38.000 0.069 0.000 1.314 116 I HN 0.519 nan 8.210 nan 0.000 0.445 117 F N 7.838 127.810 119.950 0.037 0.000 2.445 117 F HA 0.489 5.017 4.527 0.001 0.000 0.348 117 F C -2.206 173.464 175.800 -0.216 0.000 1.125 117 F CA -2.325 55.615 58.000 -0.100 0.000 0.983 117 F CB 1.026 39.993 39.000 -0.053 0.000 1.198 117 F HN 0.259 nan 8.300 nan 0.000 0.436 118 P HA 0.146 nan 4.420 nan 0.000 0.269 118 P C -2.528 174.638 177.300 -0.223 0.000 1.215 118 P CA -1.124 61.670 63.100 -0.510 0.000 0.780 118 P CB 0.006 31.260 31.700 -0.744 0.000 0.898 119 P HA -0.000 nan 4.420 nan 0.000 0.264 119 P C -0.007 177.192 177.300 -0.169 0.000 1.193 119 P CA 0.284 63.205 63.100 -0.298 0.000 0.763 119 P CB 0.041 31.386 31.700 -0.591 0.000 0.810 120 S N 1.190 116.817 115.700 -0.122 0.000 2.579 120 S HA 0.046 4.517 4.470 0.001 0.000 0.275 120 S C 1.622 176.189 174.600 -0.056 0.000 1.345 120 S CA -0.100 58.055 58.200 -0.075 0.000 1.031 120 S CB 0.740 63.897 63.200 -0.072 0.000 0.892 120 S HN 0.386 nan 8.310 nan 0.000 0.529 121 S N 1.010 116.695 115.700 -0.025 0.000 2.387 121 S HA -0.191 4.279 4.470 0.001 0.000 0.230 121 S C 1.727 176.317 174.600 -0.018 0.000 1.035 121 S CA 1.835 60.031 58.200 -0.007 0.000 1.014 121 S CB -0.706 62.495 63.200 0.001 0.000 0.836 121 S HN 0.821 nan 8.310 nan 0.000 0.466 122 E N 0.215 120.397 120.200 -0.030 0.000 2.051 122 E HA -0.213 4.138 4.350 0.001 0.000 0.192 122 E C 2.340 178.916 176.600 -0.040 0.000 0.991 122 E CA 1.199 57.579 56.400 -0.033 0.000 0.799 122 E CB -0.246 29.430 29.700 -0.039 0.000 0.748 122 E HN 0.617 nan 8.360 nan 0.000 0.449 123 Q N 0.724 120.489 119.800 -0.057 0.000 2.079 123 Q HA -0.150 4.191 4.340 0.001 0.000 0.200 123 Q C 2.305 178.271 176.000 -0.056 0.000 0.974 123 Q CA 0.865 56.628 55.803 -0.067 0.000 0.840 123 Q CB 0.023 28.702 28.738 -0.098 0.000 0.898 123 Q HN 0.280 nan 8.270 nan 0.000 0.430 124 L N -0.028 121.165 121.223 -0.049 0.000 2.083 124 L HA -0.189 4.152 4.340 0.001 0.000 0.209 124 L C 2.413 179.282 176.870 -0.001 0.000 1.083 124 L CA 1.390 56.219 54.840 -0.018 0.000 0.752 124 L CB -0.589 41.480 42.059 0.017 0.000 0.899 124 L HN 0.265 nan 8.230 nan 0.000 0.433 125 T N -0.631 113.920 114.554 -0.006 0.000 2.737 125 T HA -0.190 4.161 4.350 0.001 0.000 0.269 125 T C 1.984 176.679 174.700 -0.007 0.000 1.040 125 T CA 1.746 63.845 62.100 -0.003 0.000 1.142 125 T CB -0.246 68.618 68.868 -0.007 0.000 0.861 125 T HN 0.566 nan 8.240 nan 0.000 0.456 126 S N 0.229 115.919 115.700 -0.016 0.000 2.561 126 S HA 0.276 4.747 4.470 0.001 0.000 0.225 126 S C 1.879 176.471 174.600 -0.013 0.000 0.977 126 S CA 0.747 58.937 58.200 -0.017 0.000 0.926 126 S CB -0.324 62.861 63.200 -0.026 0.000 0.769 126 S HN 0.759 nan 8.310 nan 0.000 0.533 127 G N -0.035 108.760 108.800 -0.008 0.000 2.176 127 G HA2 -0.073 3.888 3.960 0.001 0.000 0.253 127 G HA3 -0.073 3.888 3.960 0.001 0.000 0.253 127 G C 0.292 175.188 174.900 -0.007 0.000 0.979 127 G CA -0.192 44.908 45.100 0.000 0.000 0.641 127 G HN 1.131 nan 8.290 nan 0.000 0.530 128 G N -0.857 107.927 108.800 -0.028 0.000 2.441 128 G HA2 0.829 4.790 3.960 0.001 0.000 0.334 128 G HA3 0.829 4.790 3.960 0.001 0.000 0.334 128 G C -0.256 174.590 174.900 -0.090 0.000 1.161 128 G CA -0.067 45.004 45.100 -0.048 0.000 0.935 128 G HN 1.650 nan 8.290 nan 0.000 0.488 129 A N 0.846 123.588 122.820 -0.129 0.000 2.768 129 A HA 0.631 4.952 4.320 0.001 0.000 0.299 129 A C -0.085 177.340 177.584 -0.264 0.000 1.171 129 A CA -0.460 51.413 52.037 -0.272 0.000 0.759 129 A CB 0.683 19.455 19.000 -0.380 0.000 1.267 129 A HN 0.630 nan 8.150 nan 0.000 0.421 130 S N 1.004 116.572 115.700 -0.219 0.000 2.465 130 S HA 0.441 4.912 4.470 0.001 0.000 0.279 130 S C 0.196 174.686 174.600 -0.184 0.000 1.201 130 S CA -0.336 57.757 58.200 -0.178 0.000 1.053 130 S CB 1.014 64.142 63.200 -0.121 0.000 0.953 130 S HN 0.572 nan 8.310 nan 0.000 0.488 131 V N 4.604 124.412 119.914 -0.177 0.000 2.370 131 V HA 0.379 4.500 4.120 0.001 0.000 0.279 131 V C -0.114 176.057 176.094 0.127 0.000 1.029 131 V CA -0.676 61.606 62.300 -0.031 0.000 0.870 131 V CB 1.270 33.076 31.823 -0.028 0.000 0.984 131 V HN 0.631 nan 8.190 nan 0.000 0.451 132 V N 4.251 124.344 119.914 0.299 0.000 2.384 132 V HA 0.303 4.424 4.120 0.001 0.000 0.287 132 V C -0.030 176.393 176.094 0.550 0.000 1.020 132 V CA -0.458 62.078 62.300 0.394 0.000 0.850 132 V CB 1.632 33.612 31.823 0.261 0.000 0.987 132 V HN 1.009 nan 8.190 nan 0.000 0.436 133 c N 7.134 126.065 118.600 0.551 0.000 2.239 133 c HA 0.617 5.188 4.570 0.001 0.000 0.325 133 c C -0.396 173.878 174.090 0.306 0.000 1.231 133 c CA -0.683 55.827 56.329 0.302 0.000 1.652 133 c CB -0.685 41.833 42.510 0.012 0.000 2.284 133 c HN 0.751 nan 8.230 nan 0.000 0.499 134 F N 7.539 127.576 119.950 0.146 0.000 2.388 134 F HA 0.691 5.219 4.527 0.001 0.000 0.358 134 F C -0.938 174.905 175.800 0.072 0.000 1.122 134 F CA -1.114 56.972 58.000 0.142 0.000 1.056 134 F CB 0.723 39.897 39.000 0.290 0.000 1.155 134 F HN 0.361 nan 8.300 nan 0.000 0.461 135 L N 6.480 127.440 121.223 -0.439 0.000 2.265 135 L HA 0.355 4.696 4.340 0.001 0.000 0.289 135 L C -0.145 176.418 176.870 -0.511 0.000 1.033 135 L CA -0.258 54.345 54.840 -0.394 0.000 0.814 135 L CB 1.045 42.905 42.059 -0.331 0.000 1.203 135 L HN 0.614 nan 8.230 nan 0.000 0.423 136 N N 3.483 121.929 118.700 -0.423 0.000 2.392 136 N HA 0.258 4.999 4.740 0.001 0.000 0.283 136 N C -0.757 174.758 175.510 0.008 0.000 1.003 136 N CA -0.432 52.408 53.050 -0.350 0.000 0.892 136 N CB 0.641 38.965 38.487 -0.272 0.000 1.193 136 N HN 0.547 nan 8.380 nan 0.000 0.487 137 N N 2.195 120.888 118.700 -0.012 0.000 2.753 137 N HA -0.188 4.553 4.740 0.001 0.000 0.252 137 N C -1.385 174.186 175.510 0.102 0.000 1.071 137 N CA 0.900 53.950 53.050 -0.001 0.000 0.690 137 N CB -1.517 36.988 38.487 0.030 0.000 0.906 137 N HN 0.480 nan 8.380 nan 0.000 0.552 138 F N -1.393 118.621 119.950 0.106 0.000 2.618 138 F HA 0.850 5.378 4.527 0.001 0.000 0.332 138 F C -0.403 175.575 175.800 0.296 0.000 1.061 138 F CA -1.330 56.758 58.000 0.146 0.000 0.974 138 F CB 1.329 40.376 39.000 0.078 0.000 1.310 138 F HN 0.024 nan 8.300 nan 0.000 0.491 139 Y N 1.785 122.296 120.300 0.352 0.000 2.482 139 Y HA 0.539 5.090 4.550 0.001 0.000 0.334 139 Y C -2.910 173.147 175.900 0.262 0.000 1.091 139 Y CA -2.175 56.101 58.100 0.293 0.000 1.027 139 Y CB 2.420 40.976 38.460 0.161 0.000 1.306 139 Y HN 0.528 nan 8.280 nan 0.000 0.446 140 P HA 0.186 nan 4.420 nan 0.000 0.297 140 P C -0.061 177.113 177.300 -0.211 0.000 1.303 140 P CA -0.188 62.418 63.100 -0.823 0.000 0.753 140 P CB 1.268 32.601 31.700 -0.611 0.000 1.281 141 K N -0.788 119.335 120.400 -0.461 0.000 2.147 141 K HA -0.100 4.221 4.320 0.001 0.000 0.205 141 K C -0.098 176.481 176.600 -0.034 0.000 1.049 141 K CA 1.030 57.013 56.287 -0.507 0.000 0.936 141 K CB -0.520 31.290 32.500 -1.151 0.000 0.722 141 K HN 0.360 nan 8.250 nan 0.000 0.446 142 D N 1.126 121.446 120.400 -0.133 0.000 2.368 142 D HA 0.076 4.716 4.640 0.001 0.000 0.268 142 D C -0.587 175.730 176.300 0.027 0.000 1.298 142 D CA 0.715 54.678 54.000 -0.061 0.000 0.938 142 D CB 0.259 40.997 40.800 -0.104 0.000 1.101 142 D HN 0.203 nan 8.370 nan 0.000 0.509 143 I N 2.368 122.994 120.570 0.093 0.000 2.841 143 I HA 0.307 4.477 4.170 0.001 0.000 0.298 143 I C -1.407 174.728 176.117 0.031 0.000 1.304 143 I CA -0.803 60.476 61.300 -0.035 0.000 1.019 143 I CB 2.039 39.834 38.000 -0.341 0.000 1.282 143 I HN 0.017 nan 8.210 nan 0.000 0.432 144 N N 4.079 122.750 118.700 -0.047 0.000 2.314 144 N HA 0.713 5.453 4.740 0.001 0.000 0.304 144 N C -1.762 173.697 175.510 -0.085 0.000 1.073 144 N CA -0.301 52.738 53.050 -0.018 0.000 0.822 144 N CB 2.376 40.855 38.487 -0.013 0.000 1.280 144 N HN 0.282 nan 8.380 nan 0.000 0.489 145 V N 2.508 122.383 119.914 -0.065 0.000 2.487 145 V HA 0.463 4.584 4.120 0.001 0.000 0.298 145 V C -0.230 175.811 176.094 -0.088 0.000 1.028 145 V CA -0.806 61.412 62.300 -0.136 0.000 0.860 145 V CB 1.666 33.391 31.823 -0.164 0.000 0.991 145 V HN 0.539 nan 8.190 nan 0.000 0.427 146 K N 3.241 123.545 120.400 -0.160 0.000 2.292 146 K HA 0.480 4.801 4.320 0.001 0.000 0.257 146 K C -1.710 174.792 176.600 -0.163 0.000 0.940 146 K CA -0.571 55.672 56.287 -0.073 0.000 0.811 146 K CB 1.554 34.021 32.500 -0.055 0.000 1.120 146 K HN 0.629 nan 8.250 nan 0.000 0.428 147 W N 3.024 124.324 121.300 -0.000 0.000 2.496 147 W HA 0.384 5.045 4.660 0.001 0.000 0.327 147 W C -0.168 176.339 176.519 -0.020 0.000 1.086 147 W CA -0.480 56.870 57.345 0.008 0.000 1.222 147 W CB 1.341 30.820 29.460 0.033 0.000 1.304 147 W HN 0.218 nan 8.180 nan 0.000 0.547 148 K N 3.981 124.509 120.400 0.213 0.000 2.443 148 K HA 0.565 4.885 4.320 0.001 0.000 0.252 148 K C -1.102 175.500 176.600 0.003 0.000 0.933 148 K CA -0.807 55.520 56.287 0.066 0.000 0.792 148 K CB 2.151 34.645 32.500 -0.010 0.000 1.185 148 K HN 0.341 nan 8.250 nan 0.000 0.425 149 I N 2.581 123.079 120.570 -0.120 0.000 2.389 149 I HA 0.113 4.283 4.170 0.001 0.000 0.288 149 I C -0.517 175.384 176.117 -0.360 0.000 0.999 149 I CA -0.517 60.570 61.300 -0.355 0.000 1.129 149 I CB 1.567 39.298 38.000 -0.449 0.000 1.288 149 I HN 0.657 nan 8.210 nan 0.000 0.444 150 D N 5.410 125.593 120.400 -0.361 0.000 2.701 150 D HA -0.198 4.442 4.640 0.001 0.000 0.235 150 D C 1.138 177.355 176.300 -0.137 0.000 1.155 150 D CA 1.790 55.664 54.000 -0.210 0.000 0.649 150 D CB -0.918 39.808 40.800 -0.123 0.000 1.050 150 D HN 1.130 nan 8.370 nan 0.000 0.425 151 G N -1.512 107.212 108.800 -0.128 0.000 2.148 151 G HA2 -0.281 3.679 3.960 0.001 0.000 0.254 151 G HA3 -0.281 3.679 3.960 0.001 0.000 0.254 151 G C 0.285 175.145 174.900 -0.067 0.000 0.981 151 G CA 0.477 45.527 45.100 -0.083 0.000 0.670 151 G HN 0.610 nan 8.290 nan 0.000 0.528 152 S N 0.063 115.714 115.700 -0.082 0.000 2.519 152 S HA 0.486 4.957 4.470 0.001 0.000 0.309 152 S C -0.039 174.535 174.600 -0.043 0.000 1.100 152 S CA -0.673 57.492 58.200 -0.058 0.000 1.059 152 S CB 2.166 65.328 63.200 -0.063 0.000 1.008 152 S HN 0.417 nan 8.310 nan 0.000 0.478 153 E N 1.483 121.676 120.200 -0.012 0.000 2.437 153 E HA 0.095 4.446 4.350 0.001 0.000 0.263 153 E C -0.222 176.395 176.600 0.028 0.000 1.030 153 E CA 0.163 56.576 56.400 0.022 0.000 0.934 153 E CB 0.461 30.175 29.700 0.024 0.000 0.943 153 E HN 0.311 nan 8.360 nan 0.000 0.444 154 R N 2.629 123.173 120.500 0.074 0.000 2.502 154 R HA 0.136 4.477 4.340 0.001 0.000 0.298 154 R C -0.133 176.218 176.300 0.084 0.000 1.018 154 R CA -0.073 56.060 56.100 0.055 0.000 0.899 154 R CB 0.882 31.203 30.300 0.034 0.000 1.181 154 R HN 0.572 nan 8.270 nan 0.000 0.444 155 Q N 1.632 121.463 119.800 0.052 0.000 2.442 155 Q HA 0.194 4.535 4.340 0.001 0.000 0.228 155 Q C -0.138 175.879 176.000 0.029 0.000 0.902 155 Q CA 0.043 55.881 55.803 0.059 0.000 0.933 155 Q CB 0.342 29.112 28.738 0.053 0.000 1.071 155 Q HN 0.527 nan 8.270 nan 0.000 0.562 156 N N -0.055 118.652 118.700 0.013 0.000 2.492 156 N HA 0.134 4.875 4.740 0.001 0.000 0.262 156 N C 0.464 175.959 175.510 -0.026 0.000 1.202 156 N CA 1.540 54.590 53.050 0.001 0.000 0.926 156 N CB 0.624 39.114 38.487 0.004 0.000 1.078 156 N HN 0.372 nan 8.380 nan 0.000 0.454 157 G N 1.234 110.017 108.800 -0.029 0.000 2.157 157 G HA2 -0.222 3.738 3.960 0.001 0.000 0.248 157 G HA3 -0.222 3.738 3.960 0.001 0.000 0.248 157 G C -0.364 174.477 174.900 -0.098 0.000 0.979 157 G CA 0.257 45.321 45.100 -0.059 0.000 0.650 157 G HN 0.557 nan 8.290 nan 0.000 0.529 158 V N 1.686 121.560 119.914 -0.066 0.000 2.383 158 V HA 0.661 4.781 4.120 0.001 0.000 0.275 158 V C 0.495 176.606 176.094 0.028 0.000 1.036 158 V CA -0.410 61.856 62.300 -0.058 0.000 0.889 158 V CB 1.512 33.349 31.823 0.022 0.000 0.985 158 V HN 0.300 nan 8.190 nan 0.000 0.459 159 L N 5.356 126.601 121.223 0.037 0.000 2.356 159 L HA 0.596 4.937 4.340 0.001 0.000 0.277 159 L C -0.496 176.433 176.870 0.099 0.000 0.996 159 L CA -0.559 54.325 54.840 0.073 0.000 0.822 159 L CB 1.978 44.066 42.059 0.049 0.000 1.256 159 L HN 0.539 nan 8.230 nan 0.000 0.413 160 N N 1.643 120.419 118.700 0.126 0.000 2.399 160 N HA 0.541 5.282 4.740 0.001 0.000 0.295 160 N C -0.944 174.649 175.510 0.138 0.000 1.048 160 N CA -0.303 52.792 53.050 0.075 0.000 0.886 160 N CB 2.215 40.770 38.487 0.112 0.000 1.185 160 N HN 0.453 nan 8.380 nan 0.000 0.487 161 S N 1.132 116.829 115.700 -0.005 0.000 2.543 161 S HA 0.541 5.011 4.470 0.001 0.000 0.271 161 S C -1.659 173.009 174.600 0.112 0.000 1.148 161 S CA -0.747 57.570 58.200 0.194 0.000 0.914 161 S CB 0.777 64.071 63.200 0.156 0.000 1.096 161 S HN 0.425 nan 8.310 nan 0.000 0.471 162 W N 2.506 123.894 121.300 0.147 0.000 2.647 162 W HA 0.418 5.079 4.660 0.001 0.000 0.353 162 W C 0.661 177.280 176.519 0.167 0.000 1.080 162 W CA -0.691 56.757 57.345 0.171 0.000 1.208 162 W CB 1.852 31.393 29.460 0.136 0.000 1.396 162 W HN 0.810 nan 8.180 nan 0.000 0.573 163 T N -1.435 113.362 114.554 0.405 0.000 2.824 163 T HA 0.218 4.568 4.350 0.001 0.000 0.277 163 T C -0.002 174.902 174.700 0.340 0.000 0.975 163 T CA -0.679 61.599 62.100 0.296 0.000 0.966 163 T CB 1.310 70.308 68.868 0.217 0.000 1.054 163 T HN 0.183 nan 8.240 nan 0.000 0.533 164 D N 0.439 120.975 120.400 0.227 0.000 2.358 164 D HA 0.110 4.751 4.640 0.001 0.000 0.244 164 D C 0.247 176.595 176.300 0.079 0.000 1.163 164 D CA -0.235 53.886 54.000 0.202 0.000 0.945 164 D CB 0.606 41.483 40.800 0.129 0.000 1.152 164 D HN 0.655 nan 8.370 nan 0.000 0.451 165 Q N 1.046 120.812 119.800 -0.057 0.000 2.255 165 Q HA -0.043 4.297 4.340 0.001 0.000 0.280 165 Q C -0.652 175.222 176.000 -0.210 0.000 1.068 165 Q CA -0.017 55.509 55.803 -0.462 0.000 0.911 165 Q CB 0.404 28.899 28.738 -0.406 0.000 1.157 165 Q HN 0.250 nan 8.270 nan 0.000 0.380 166 D N 1.822 122.088 120.400 -0.224 0.000 2.455 166 D HA -0.029 4.611 4.640 0.001 0.000 0.241 166 D C 0.313 176.573 176.300 -0.068 0.000 1.138 166 D CA 0.462 54.402 54.000 -0.101 0.000 0.877 166 D CB 0.915 41.661 40.800 -0.089 0.000 1.187 166 D HN 0.511 nan 8.370 nan 0.000 0.451 167 S N 2.261 117.946 115.700 -0.026 0.000 2.481 167 S HA -0.117 4.354 4.470 0.001 0.000 0.231 167 S C 1.586 176.182 174.600 -0.007 0.000 0.996 167 S CA 0.759 58.955 58.200 -0.007 0.000 0.942 167 S CB -0.052 63.155 63.200 0.011 0.000 0.768 167 S HN 0.634 nan 8.310 nan 0.000 0.520 168 K N 0.865 121.256 120.400 -0.015 0.000 2.329 168 K HA 0.071 4.391 4.320 0.001 0.000 0.198 168 K C 0.703 177.288 176.600 -0.025 0.000 1.085 168 K CA 1.171 57.451 56.287 -0.011 0.000 0.961 168 K CB -0.060 32.439 32.500 -0.002 0.000 0.971 168 K HN 0.270 nan 8.250 nan 0.000 0.502 169 D N -0.087 120.290 120.400 -0.038 0.000 2.469 169 D HA 0.103 4.743 4.640 0.001 0.000 0.213 169 D C -0.189 176.060 176.300 -0.086 0.000 1.135 169 D CA 0.101 54.070 54.000 -0.051 0.000 0.834 169 D CB 0.702 41.482 40.800 -0.034 0.000 1.009 169 D HN 0.116 nan 8.370 nan 0.000 0.507 170 S N -0.808 114.828 115.700 -0.106 0.000 3.382 170 S HA -0.179 4.292 4.470 0.001 0.000 0.293 170 S C 0.615 175.098 174.600 -0.195 0.000 1.262 170 S CA 1.080 59.188 58.200 -0.154 0.000 0.969 170 S CB -2.642 60.474 63.200 -0.140 0.000 1.136 170 S HN 0.835 nan 8.310 nan 0.000 0.635 171 T N -1.161 113.282 114.554 -0.184 0.000 2.849 171 T HA 0.732 5.082 4.350 0.001 0.000 0.276 171 T C -0.147 174.288 174.700 -0.442 0.000 0.971 171 T CA -0.584 61.416 62.100 -0.167 0.000 0.949 171 T CB 0.801 69.620 68.868 -0.082 0.000 1.093 171 T HN 0.185 nan 8.240 nan 0.000 0.545 172 Y N -0.859 119.241 120.300 -0.334 0.000 2.587 172 Y HA 0.656 5.206 4.550 0.001 0.000 0.337 172 Y C 0.576 176.041 175.900 -0.724 0.000 1.065 172 Y CA -0.915 56.916 58.100 -0.448 0.000 1.126 172 Y CB 2.347 40.540 38.460 -0.445 0.000 1.279 172 Y HN 0.726 nan 8.280 nan 0.000 0.489 173 S N 1.809 117.419 115.700 -0.150 0.000 2.634 173 S HA 0.834 5.304 4.470 0.001 0.000 0.296 173 S C -1.145 173.510 174.600 0.093 0.000 1.104 173 S CA -0.842 57.324 58.200 -0.056 0.000 0.920 173 S CB 1.774 65.004 63.200 0.050 0.000 1.111 173 S HN 0.576 nan 8.310 nan 0.000 0.493 174 M N 0.014 119.645 119.600 0.051 0.000 2.520 174 M HA 0.704 5.185 4.480 0.001 0.000 0.280 174 M C -1.047 175.237 176.300 -0.027 0.000 1.232 174 M CA -0.640 54.545 55.300 -0.192 0.000 0.892 174 M CB 1.650 33.666 32.600 -0.974 0.000 1.728 174 M HN 0.427 nan 8.290 nan 0.000 0.475 175 S N 0.739 116.464 115.700 0.042 0.000 2.475 175 S HA 0.838 5.309 4.470 0.001 0.000 0.298 175 S C -0.623 173.999 174.600 0.036 0.000 1.119 175 S CA -0.574 57.724 58.200 0.164 0.000 1.085 175 S CB 1.609 64.938 63.200 0.214 0.000 1.028 175 S HN 0.965 nan 8.310 nan 0.000 0.489 176 S N 1.901 117.683 115.700 0.136 0.000 2.498 176 S HA 0.619 5.090 4.470 0.001 0.000 0.317 176 S C -0.848 173.990 174.600 0.398 0.000 1.090 176 S CA -0.464 57.877 58.200 0.235 0.000 1.089 176 S CB 0.608 63.976 63.200 0.280 0.000 0.997 176 S HN 0.805 nan 8.310 nan 0.000 0.470 177 T N 5.394 120.076 114.554 0.213 0.000 2.786 177 T HA 0.384 4.735 4.350 0.001 0.000 0.283 177 T C -0.739 173.858 174.700 -0.171 0.000 0.992 177 T CA -0.437 61.707 62.100 0.073 0.000 0.954 177 T CB 1.036 69.923 68.868 0.032 0.000 0.934 177 T HN 0.532 nan 8.240 nan 0.000 0.440 178 L N 4.531 125.454 121.223 -0.500 0.000 2.268 178 L HA 0.398 4.738 4.340 0.001 0.000 0.289 178 L C 0.069 176.738 176.870 -0.334 0.000 1.064 178 L CA 0.161 54.604 54.840 -0.663 0.000 0.824 178 L CB 0.206 41.523 42.059 -1.236 0.000 1.202 178 L HN 0.564 nan 8.230 nan 0.000 0.433 179 T N 7.000 121.428 114.554 -0.210 0.000 2.739 179 T HA 0.486 4.837 4.350 0.001 0.000 0.298 179 T C 0.056 174.696 174.700 -0.099 0.000 0.929 179 T CA -0.085 61.937 62.100 -0.131 0.000 1.014 179 T CB -0.093 68.725 68.868 -0.084 0.000 0.914 179 T HN 0.424 nan 8.240 nan 0.000 0.509 180 L N 2.569 123.741 121.223 -0.085 0.000 2.303 180 L HA 0.608 4.949 4.340 0.001 0.000 0.266 180 L C 1.093 177.958 176.870 -0.009 0.000 1.011 180 L CA -1.313 53.516 54.840 -0.018 0.000 0.818 180 L CB 1.780 43.864 42.059 0.042 0.000 1.326 180 L HN 0.551 nan 8.230 nan 0.000 0.435 181 T N -3.054 111.518 114.554 0.029 0.000 2.828 181 T HA 0.117 4.468 4.350 0.001 0.000 0.290 181 T C 0.898 175.642 174.700 0.073 0.000 1.019 181 T CA -0.553 61.567 62.100 0.033 0.000 1.031 181 T CB 1.321 70.211 68.868 0.037 0.000 1.001 181 T HN 0.719 nan 8.240 nan 0.000 0.531 182 K N 0.550 120.988 120.400 0.063 0.000 2.044 182 K HA -0.236 4.085 4.320 0.001 0.000 0.210 182 K C 1.462 178.151 176.600 0.148 0.000 1.049 182 K CA 2.154 58.510 56.287 0.115 0.000 0.927 182 K CB -0.414 32.132 32.500 0.075 0.000 0.713 182 K HN 0.653 nan 8.250 nan 0.000 0.443 183 D N 0.702 121.157 120.400 0.092 0.000 2.092 183 D HA -0.165 4.476 4.640 0.001 0.000 0.193 183 D C 1.793 178.145 176.300 0.087 0.000 0.994 183 D CA 1.507 55.548 54.000 0.069 0.000 0.828 183 D CB -0.181 40.645 40.800 0.043 0.000 0.963 183 D HN 0.358 nan 8.370 nan 0.000 0.450 184 E N -0.825 119.445 120.200 0.116 0.000 2.097 184 E HA -0.244 4.106 4.350 0.001 0.000 0.196 184 E C 2.007 178.775 176.600 0.280 0.000 1.000 184 E CA 0.933 57.437 56.400 0.172 0.000 0.804 184 E CB -0.227 29.575 29.700 0.170 0.000 0.740 184 E HN 0.375 nan 8.360 nan 0.000 0.454 185 Y N 1.831 122.214 120.300 0.138 0.000 2.145 185 Y HA -0.177 4.374 4.550 0.001 0.000 0.286 185 Y C 1.962 177.990 175.900 0.212 0.000 1.145 185 Y CA 1.412 59.623 58.100 0.184 0.000 1.148 185 Y CB 0.132 38.625 38.460 0.055 0.000 0.981 185 Y HN -0.076 nan 8.280 nan 0.000 0.507 186 E N 0.114 120.343 120.200 0.048 0.000 2.347 186 E HA -0.091 4.260 4.350 0.001 0.000 0.196 186 E C 2.040 178.579 176.600 -0.101 0.000 1.008 186 E CA 0.564 56.920 56.400 -0.072 0.000 0.852 186 E CB -0.191 29.515 29.700 0.009 0.000 0.783 186 E HN 0.557 nan 8.360 nan 0.000 0.505 187 R N -0.087 120.334 120.500 -0.131 0.000 2.276 187 R HA 0.038 4.379 4.340 0.001 0.000 0.203 187 R C 0.208 176.176 176.300 -0.553 0.000 1.017 187 R CA 0.490 56.394 56.100 -0.328 0.000 1.010 187 R CB 0.148 30.200 30.300 -0.413 0.000 0.900 187 R HN 0.250 nan 8.270 nan 0.000 0.469 188 H N -2.534 116.507 119.070 -0.048 0.000 2.834 188 H HA 0.224 4.780 4.556 0.001 0.000 0.369 188 H C 0.085 175.320 175.328 -0.155 0.000 1.174 188 H CA -0.783 55.185 56.048 -0.133 0.000 1.165 188 H CB 1.735 31.368 29.762 -0.216 0.000 1.820 188 H HN -0.216 nan 8.280 nan 0.000 0.558 189 N N -0.672 117.972 118.700 -0.093 0.000 2.503 189 N HA 0.023 4.764 4.740 0.001 0.000 0.210 189 N C -0.424 174.983 175.510 -0.171 0.000 1.077 189 N CA 0.201 53.205 53.050 -0.076 0.000 0.855 189 N CB 0.957 39.415 38.487 -0.048 0.000 1.323 189 N HN 0.348 nan 8.380 nan 0.000 0.452 190 S N -0.142 115.337 115.700 -0.369 0.000 2.429 190 S HA 0.441 4.912 4.470 0.001 0.000 0.302 190 S C -1.627 172.565 174.600 -0.681 0.000 1.115 190 S CA -0.445 57.528 58.200 -0.379 0.000 1.095 190 S CB -0.006 63.056 63.200 -0.230 0.000 0.987 190 S HN 0.186 nan 8.310 nan 0.000 0.474 191 Y N 2.482 122.542 120.300 -0.400 0.000 2.338 191 Y HA 0.449 5.000 4.550 0.001 0.000 0.333 191 Y C 0.385 176.189 175.900 -0.161 0.000 0.968 191 Y CA -0.667 57.258 58.100 -0.291 0.000 1.123 191 Y CB 2.418 40.566 38.460 -0.521 0.000 1.165 191 Y HN 0.497 nan 8.280 nan 0.000 0.452 192 T N 3.157 117.769 114.554 0.095 0.000 2.881 192 T HA 0.499 4.850 4.350 0.001 0.000 0.290 192 T C -0.981 173.613 174.700 -0.177 0.000 1.000 192 T CA -0.674 61.410 62.100 -0.026 0.000 0.978 192 T CB 0.513 69.343 68.868 -0.062 0.000 0.997 192 T HN 0.762 nan 8.240 nan 0.000 0.443 193 c N 2.688 121.038 118.600 -0.417 0.000 2.455 193 c HA 0.894 5.465 4.570 0.001 0.000 0.320 193 c C -0.468 173.373 174.090 -0.416 0.000 1.226 193 c CA -0.999 54.880 56.329 -0.750 0.000 1.569 193 c CB 0.595 42.318 42.510 -1.311 0.000 2.200 193 c HN 0.962 nan 8.230 nan 0.000 0.491 194 E N 2.418 122.402 120.200 -0.359 0.000 2.210 194 E HA 0.654 5.004 4.350 0.001 0.000 0.266 194 E C -0.745 175.716 176.600 -0.231 0.000 0.883 194 E CA -0.612 55.646 56.400 -0.235 0.000 0.761 194 E CB 1.965 31.570 29.700 -0.159 0.000 1.156 194 E HN 0.973 nan 8.360 nan 0.000 0.412 195 A N 2.640 125.335 122.820 -0.207 0.000 2.301 195 A HA 0.653 4.974 4.320 0.001 0.000 0.312 195 A C -0.254 177.232 177.584 -0.164 0.000 1.182 195 A CA -0.243 51.666 52.037 -0.213 0.000 0.826 195 A CB 1.619 20.472 19.000 -0.246 0.000 1.134 195 A HN 0.560 nan 8.150 nan 0.000 0.501 204 I N 1.744 122.261 120.570 -0.088 0.000 2.354 204 I HA 0.535 4.706 4.170 0.001 0.000 0.292 204 I C -0.306 175.747 176.117 -0.107 0.000 0.989 204 I CA -1.018 60.229 61.300 -0.087 0.000 1.188 204 I CB 1.948 39.893 38.000 -0.092 0.000 1.342 204 I HN -0.009 nan 8.210 nan 0.000 0.457 205 V N 6.759 126.619 119.914 -0.090 0.000 2.448 205 V HA 0.478 4.598 4.120 0.001 0.000 0.295 205 V C -0.113 175.932 176.094 -0.081 0.000 1.025 205 V CA -0.791 61.450 62.300 -0.098 0.000 0.859 205 V CB 1.759 33.535 31.823 -0.078 0.000 0.988 205 V HN 0.548 nan 8.190 nan 0.000 0.431 206 K N 2.352 122.694 120.400 -0.096 0.000 2.316 206 K HA 0.778 5.099 4.320 0.001 0.000 0.251 206 K C -0.763 175.834 176.600 -0.006 0.000 0.934 206 K CA -0.422 55.835 56.287 -0.049 0.000 0.802 206 K CB 2.253 34.715 32.500 -0.063 0.000 1.171 206 K HN 0.636 nan 8.250 nan 0.000 0.426 207 S N 1.751 117.489 115.700 0.064 0.000 2.564 207 S HA 0.820 5.291 4.470 0.001 0.000 0.274 207 S C -1.653 173.089 174.600 0.237 0.000 1.124 207 S CA -0.731 57.523 58.200 0.090 0.000 0.869 207 S CB 0.696 63.909 63.200 0.021 0.000 1.105 207 S HN 0.490 nan 8.310 nan 0.000 0.472 208 F N 0.970 120.992 119.950 0.121 0.000 2.713 208 F HA 0.652 5.179 4.527 0.001 0.000 0.311 208 F C -1.282 174.629 175.800 0.185 0.000 1.141 208 F CA -0.944 57.135 58.000 0.131 0.000 0.939 208 F CB 1.067 40.147 39.000 0.133 0.000 1.325 208 F HN 0.402 nan 8.300 nan 0.000 0.453 209 N N 1.798 120.677 118.700 0.298 0.000 2.314 209 N HA 0.277 5.017 4.740 0.001 0.000 0.294 209 N C 0.368 176.098 175.510 0.366 0.000 1.029 209 N CA -0.678 52.476 53.050 0.175 0.000 0.845 209 N CB 2.787 41.335 38.487 0.102 0.000 1.321 209 N HN 0.887 nan 8.380 nan 0.000 0.481 210 R N 2.149 122.830 120.500 0.302 0.000 2.091 210 R HA -0.087 4.253 4.340 0.001 0.000 0.238 210 R C 0.548 176.969 176.300 0.202 0.000 1.136 210 R CA 1.631 57.918 56.100 0.313 0.000 0.959 210 R CB 0.065 30.382 30.300 0.028 0.000 0.856 210 R HN 0.434 nan 8.270 nan 0.000 0.437 211 N N 0.130 118.905 118.700 0.125 0.000 2.571 211 N HA -0.035 4.705 4.740 0.001 0.000 0.189 211 N C 0.356 175.925 175.510 0.099 0.000 1.154 211 N CA 1.210 54.313 53.050 0.088 0.000 0.907 211 N CB 0.530 39.048 38.487 0.051 0.000 0.977 211 N HN 0.362 nan 8.380 nan 0.000 0.449 212 R N 0.000 120.579 120.500 0.131 0.000 2.786 212 R HA 0.000 4.341 4.340 0.001 0.000 0.208 212 R CA 0.000 nan 56.100 nan 0.000 0.921 212 R CB 0.000 nan 30.300 nan 0.000 0.687 212 R HN 0.000 nan 8.270 nan 0.000 0.535