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 1e4x_1_M DATA FIRST_RESID 1 DATA SEQUENCE DIQMTQTPSS LSASLGDRVT IScRASQDIS HYLNWFQQKP DGTVKLLIYY DATA SEQUENCE TSTLHSGVPS RFSGSGSGTD YSLTISNLEE EDIAFYFcQQ GGALPFTFGS DATA SEQUENCE GTKLAIKRAD AAPTVSIFPP SSEQLTSGGA SVVcFLNNFY PKDINVKWKI DATA SEQUENCE DGSERQNGVL DSWTDQDSKD STYSMSSTLT LTKDEYERHN SYTcEATHKT DATA SEQUENCE STSPIVKSFN RNEC 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 0.000 176.303 176.300 0.006 0.000 2.045 1 D CA 0.000 53.995 54.000 -0.008 0.000 0.868 1 D CB 0.000 40.793 40.800 -0.011 0.000 0.688 2 I N 1.178 121.753 120.570 0.009 0.000 2.321 2 I HA 0.211 4.380 4.170 -0.001 0.000 0.291 2 I C 0.295 176.426 176.117 0.024 0.000 0.998 2 I CA -0.409 60.903 61.300 0.021 0.000 1.227 2 I CB 1.337 39.353 38.000 0.027 0.000 1.368 2 I HN 0.065 nan 8.210 nan 0.000 0.466 3 Q N 6.557 126.377 119.800 0.032 0.000 2.256 3 Q HA 0.416 4.755 4.340 -0.001 0.000 0.254 3 Q C -1.095 174.934 176.000 0.049 0.000 0.916 3 Q CA -0.763 55.064 55.803 0.040 0.000 0.932 3 Q CB 1.121 29.883 28.738 0.040 0.000 1.207 3 Q HN 0.468 nan 8.270 nan 0.000 0.426 4 M N 2.947 122.580 119.600 0.056 0.000 2.101 4 M HA 0.284 4.764 4.480 -0.001 0.000 0.340 4 M C -0.832 175.519 176.300 0.085 0.000 1.057 4 M CA -0.324 55.016 55.300 0.065 0.000 0.984 4 M CB 1.250 33.882 32.600 0.054 0.000 1.560 4 M HN 0.435 nan 8.290 nan 0.000 0.435 5 T N 3.395 118.003 114.554 0.090 0.000 2.770 5 T HA 0.378 4.728 4.350 -0.001 0.000 0.297 5 T C -0.091 174.682 174.700 0.121 0.000 0.997 5 T CA -0.394 61.763 62.100 0.096 0.000 0.949 5 T CB 0.974 69.890 68.868 0.080 0.000 0.941 5 T HN 0.549 nan 8.240 nan 0.000 0.457 6 Q N 2.636 122.518 119.800 0.137 0.000 2.241 6 Q HA 0.604 4.943 4.340 -0.001 0.000 0.254 6 Q C -0.520 175.570 176.000 0.150 0.000 0.917 6 Q CA -0.585 55.323 55.803 0.175 0.000 0.919 6 Q CB 0.832 29.691 28.738 0.201 0.000 1.237 6 Q HN 0.764 nan 8.270 nan 0.000 0.434 7 T N 1.311 115.957 114.554 0.153 0.000 2.956 7 T HA 0.630 4.979 4.350 -0.001 0.000 0.312 7 T C -2.806 171.951 174.700 0.095 0.000 1.151 7 T CA -1.617 60.548 62.100 0.109 0.000 1.024 7 T CB 1.793 70.712 68.868 0.084 0.000 1.140 7 T HN 0.403 nan 8.240 nan 0.000 0.473 8 P HA 0.276 nan 4.420 nan 0.000 0.282 8 P C 0.972 178.328 177.300 0.092 0.000 1.287 8 P CA -0.555 62.586 63.100 0.069 0.000 0.792 8 P CB 1.053 32.782 31.700 0.048 0.000 1.163 9 S N -1.222 114.531 115.700 0.089 0.000 2.461 9 S HA 0.045 4.514 4.470 -0.001 0.000 0.228 9 S C 0.785 175.464 174.600 0.132 0.000 1.005 9 S CA 0.595 58.865 58.200 0.117 0.000 0.942 9 S CB -0.779 62.477 63.200 0.094 0.000 0.776 9 S HN 0.710 nan 8.310 nan 0.000 0.514 10 S N -0.237 115.521 115.700 0.096 0.000 2.550 10 S HA 0.775 5.244 4.470 -0.001 0.000 0.270 10 S C -1.581 173.066 174.600 0.079 0.000 1.145 10 S CA -0.898 57.365 58.200 0.105 0.000 0.852 10 S CB 1.654 64.899 63.200 0.075 0.000 1.119 10 S HN 0.199 nan 8.310 nan 0.000 0.465 11 L N 1.305 122.586 121.223 0.098 0.000 2.455 11 L HA 0.752 5.092 4.340 -0.001 0.000 0.264 11 L C -0.942 175.993 176.870 0.109 0.000 0.968 11 L CA -0.085 54.802 54.840 0.078 0.000 0.827 11 L CB 2.389 44.480 42.059 0.053 0.000 1.317 11 L HN 0.952 nan 8.230 nan 0.000 0.407 12 S N 2.350 118.118 115.700 0.114 0.000 2.552 12 S HA 0.964 5.433 4.470 -0.001 0.000 0.314 12 S C -0.570 174.102 174.600 0.121 0.000 1.099 12 S CA -0.413 57.888 58.200 0.167 0.000 1.070 12 S CB 1.608 64.972 63.200 0.273 0.000 0.998 12 S HN 0.807 nan 8.310 nan 0.000 0.474 13 A N 2.402 125.282 122.820 0.099 0.000 2.527 13 A HA 0.903 5.222 4.320 -0.001 0.000 0.293 13 A C -0.405 177.204 177.584 0.042 0.000 1.117 13 A CA -0.738 51.331 52.037 0.052 0.000 0.723 13 A CB 1.442 20.453 19.000 0.019 0.000 1.313 13 A HN 0.592 nan 8.150 nan 0.000 0.411 14 S N -0.025 115.685 115.700 0.016 0.000 2.608 14 S HA 0.568 5.037 4.470 -0.001 0.000 0.291 14 S C -0.376 174.221 174.600 -0.006 0.000 1.146 14 S CA -0.532 57.669 58.200 0.003 0.000 1.043 14 S CB 0.847 64.043 63.200 -0.007 0.000 1.037 14 S HN 0.517 nan 8.310 nan 0.000 0.520 15 L N 2.352 123.571 121.223 -0.008 0.000 2.490 15 L HA 0.360 4.699 4.340 -0.001 0.000 0.274 15 L C 1.552 178.407 176.870 -0.024 0.000 1.201 15 L CA 1.612 56.444 54.840 -0.014 0.000 0.869 15 L CB -0.360 41.694 42.059 -0.009 0.000 1.123 15 L HN 1.059 nan 8.230 nan 0.000 0.484 16 G N 1.756 110.534 108.800 -0.037 0.000 2.254 16 G HA2 -0.213 3.746 3.960 -0.001 0.000 0.225 16 G HA3 -0.213 3.746 3.960 -0.001 0.000 0.225 16 G C 0.306 175.174 174.900 -0.053 0.000 1.003 16 G CA -0.028 45.046 45.100 -0.043 0.000 0.622 16 G HN 0.552 nan 8.290 nan 0.000 0.507 17 D N 0.246 120.616 120.400 -0.050 0.000 2.361 17 D HA 0.456 5.095 4.640 -0.001 0.000 0.239 17 D C 0.791 177.039 176.300 -0.086 0.000 1.200 17 D CA -0.022 53.944 54.000 -0.057 0.000 0.915 17 D CB 0.586 41.360 40.800 -0.043 0.000 1.170 17 D HN 0.447 nan 8.370 nan 0.000 0.444 18 R N 0.670 121.118 120.500 -0.088 0.000 2.255 18 R HA 0.485 4.824 4.340 -0.001 0.000 0.326 18 R C -1.467 174.766 176.300 -0.112 0.000 0.986 18 R CA -0.553 55.479 56.100 -0.114 0.000 0.847 18 R CB 0.626 30.864 30.300 -0.104 0.000 1.111 18 R HN 0.143 nan 8.270 nan 0.000 0.452 19 V N 3.427 123.249 119.914 -0.153 0.000 2.628 19 V HA 0.447 4.567 4.120 -0.001 0.000 0.306 19 V C -0.322 175.655 176.094 -0.195 0.000 1.045 19 V CA -0.552 61.655 62.300 -0.155 0.000 0.905 19 V CB 2.366 34.091 31.823 -0.163 0.000 0.997 19 V HN 0.833 nan 8.190 nan 0.000 0.436 20 T N 5.462 119.917 114.554 -0.165 0.000 2.841 20 T HA 0.704 5.053 4.350 -0.001 0.000 0.283 20 T C -0.660 173.935 174.700 -0.176 0.000 1.000 20 T CA -0.204 61.787 62.100 -0.182 0.000 0.977 20 T CB 1.245 70.040 68.868 -0.121 0.000 0.979 20 T HN 0.384 nan 8.240 nan 0.000 0.446 21 I N 1.880 122.300 120.570 -0.249 0.000 2.498 21 I HA 0.433 4.602 4.170 -0.001 0.000 0.290 21 I C 0.023 176.110 176.117 -0.050 0.000 1.032 21 I CA -0.585 60.605 61.300 -0.185 0.000 1.073 21 I CB 2.170 39.984 38.000 -0.310 0.000 1.251 21 I HN 0.487 nan 8.210 nan 0.000 0.426 22 S N 3.686 119.465 115.700 0.132 0.000 2.549 22 S HA 0.552 5.021 4.470 -0.001 0.000 0.297 22 S C -1.009 173.843 174.600 0.420 0.000 1.115 22 S CA -0.455 57.898 58.200 0.254 0.000 1.059 22 S CB 1.590 64.879 63.200 0.148 0.000 1.046 22 S HN 0.600 nan 8.310 nan 0.000 0.506 23 c N 2.280 121.152 118.600 0.453 0.000 2.396 23 c HA 0.677 5.246 4.570 -0.001 0.000 0.321 23 c C -0.081 174.158 174.090 0.248 0.000 1.233 23 c CA -0.705 55.800 56.329 0.293 0.000 1.440 23 c CB 1.030 43.596 42.510 0.094 0.000 2.110 23 c HN 0.909 nan 8.230 nan 0.000 0.473 24 R N 2.234 122.838 120.500 0.173 0.000 2.439 24 R HA 0.736 5.076 4.340 -0.001 0.000 0.310 24 R C -0.330 176.045 176.300 0.125 0.000 0.955 24 R CA 0.110 56.298 56.100 0.148 0.000 0.853 24 R CB 1.149 31.511 30.300 0.104 0.000 1.171 24 R HN 0.894 nan 8.270 nan 0.000 0.449 25 A N 1.710 124.616 122.820 0.142 0.000 2.256 25 A HA 0.395 4.715 4.320 -0.001 0.000 0.318 25 A C 0.460 178.094 177.584 0.083 0.000 1.103 25 A CA -0.302 51.798 52.037 0.105 0.000 0.860 25 A CB 1.024 20.097 19.000 0.122 0.000 1.182 25 A HN 0.882 nan 8.150 nan 0.000 0.501 26 S N -1.023 114.716 115.700 0.064 0.000 2.528 26 S HA 0.170 4.639 4.470 -0.001 0.000 0.219 26 S C 0.259 174.891 174.600 0.053 0.000 0.985 26 S CA 0.575 58.806 58.200 0.052 0.000 0.914 26 S CB -0.361 62.863 63.200 0.040 0.000 0.776 26 S HN 0.858 nan 8.310 nan 0.000 0.526 27 Q N 0.268 120.107 119.800 0.065 0.000 2.418 27 Q HA 0.348 4.687 4.340 -0.001 0.000 0.240 27 Q C -1.652 174.397 176.000 0.082 0.000 0.859 27 Q CA -0.692 55.149 55.803 0.062 0.000 0.916 27 Q CB 0.242 29.009 28.738 0.048 0.000 1.448 27 Q HN -0.085 nan 8.270 nan 0.000 0.439 28 D N 3.615 124.063 120.400 0.081 0.000 6.372 28 D HA -0.199 4.440 4.640 -0.001 0.000 0.176 28 D C 0.549 176.928 176.300 0.132 0.000 1.233 28 D CA 1.129 55.187 54.000 0.097 0.000 0.829 28 D CB 0.100 40.939 40.800 0.065 0.000 1.370 28 D HN 0.721 nan 8.370 nan 0.000 0.761 29 I N -1.024 119.648 120.570 0.170 0.000 3.605 29 I HA -0.005 4.164 4.170 -0.001 0.000 0.301 29 I C 0.527 176.786 176.117 0.237 0.000 1.267 29 I CA -0.067 61.330 61.300 0.162 0.000 1.236 29 I CB -0.487 37.559 38.000 0.076 0.000 1.010 29 I HN 0.142 nan 8.210 nan 0.000 0.491 30 S N 1.496 117.324 115.700 0.214 0.000 3.631 30 S HA -0.293 4.176 4.470 -0.001 0.000 0.366 30 S C 0.594 175.238 174.600 0.073 0.000 0.993 30 S CA 1.287 59.590 58.200 0.172 0.000 1.167 30 S CB -2.248 61.124 63.200 0.286 0.000 0.909 30 S HN 0.967 nan 8.310 nan 0.000 0.478 31 H N -3.312 115.725 119.070 -0.054 0.000 3.641 31 H HA -0.233 4.322 4.556 -0.001 0.000 0.193 31 H C -0.353 174.601 175.328 -0.624 0.000 1.013 31 H CA 1.392 57.195 56.048 -0.408 0.000 1.212 31 H CB -0.979 28.230 29.762 -0.922 0.000 1.089 31 H HN 0.673 nan 8.280 nan 0.000 0.339 32 Y N 1.204 121.443 120.300 -0.102 0.000 2.667 32 Y HA 0.265 4.814 4.550 -0.001 0.000 0.340 32 Y C 0.125 175.848 175.900 -0.296 0.000 1.303 32 Y CA -0.076 57.990 58.100 -0.056 0.000 1.769 32 Y CB 0.407 38.888 38.460 0.036 0.000 1.804 32 Y HN 0.118 nan 8.280 nan 0.000 0.451 33 L N 3.347 124.360 121.223 -0.350 0.000 2.356 33 L HA 0.557 4.896 4.340 -0.001 0.000 0.277 33 L C -1.389 175.253 176.870 -0.381 0.000 0.996 33 L CA -0.376 54.145 54.840 -0.532 0.000 0.822 33 L CB 1.367 42.807 42.059 -1.032 0.000 1.256 33 L HN 0.414 nan 8.230 nan 0.000 0.413 34 N N 4.262 122.732 118.700 -0.384 0.000 2.314 34 N HA 0.414 5.153 4.740 -0.001 0.000 0.304 34 N C -1.572 173.637 175.510 -0.502 0.000 1.073 34 N CA -0.191 52.670 53.050 -0.315 0.000 0.822 34 N CB 1.590 39.978 38.487 -0.165 0.000 1.280 34 N HN 0.504 nan 8.380 nan 0.000 0.489 35 W N 1.392 122.543 121.300 -0.249 0.000 2.475 35 W HA 0.518 5.177 4.660 -0.002 0.000 0.317 35 W C -0.544 175.695 176.519 -0.467 0.000 1.046 35 W CA -0.588 56.638 57.345 -0.197 0.000 1.215 35 W CB 0.815 30.227 29.460 -0.080 0.000 1.335 35 W HN 0.327 nan 8.180 nan 0.000 0.471 36 F N 1.427 121.321 119.950 -0.093 0.000 2.556 36 F HA 0.450 4.976 4.527 -0.001 0.000 0.327 36 F C 0.065 175.592 175.800 -0.456 0.000 1.059 36 F CA -1.273 56.489 58.000 -0.396 0.000 0.953 36 F CB 1.930 40.374 39.000 -0.928 0.000 1.227 36 F HN 0.149 nan 8.300 nan 0.000 0.478 37 Q N 2.238 121.922 119.800 -0.193 0.000 2.321 37 Q HA 0.374 4.713 4.340 -0.001 0.000 0.270 37 Q C -1.632 174.271 176.000 -0.161 0.000 1.032 37 Q CA -0.714 54.865 55.803 -0.373 0.000 0.784 37 Q CB 2.160 30.706 28.738 -0.321 0.000 1.264 37 Q HN 0.789 nan 8.270 nan 0.000 0.448 38 Q N 3.385 123.134 119.800 -0.085 0.000 2.321 38 Q HA 0.386 4.725 4.340 -0.001 0.000 0.270 38 Q C -1.257 174.797 176.000 0.090 0.000 1.032 38 Q CA -0.817 55.061 55.803 0.124 0.000 0.784 38 Q CB 1.423 30.402 28.738 0.401 0.000 1.264 38 Q HN 0.410 nan 8.270 nan 0.000 0.448 39 K N 3.476 123.916 120.400 0.067 0.000 2.095 39 K HA 0.308 4.627 4.320 -0.001 0.000 0.252 39 K C -1.988 174.642 176.600 0.051 0.000 0.977 39 K CA -2.111 54.207 56.287 0.052 0.000 0.900 39 K CB 0.961 33.483 32.500 0.037 0.000 1.060 39 K HN 0.431 nan 8.250 nan 0.000 0.449 40 P HA -0.181 nan 4.420 nan 0.000 0.220 40 P C 0.272 177.580 177.300 0.015 0.000 1.144 40 P CA 1.323 64.437 63.100 0.024 0.000 0.800 40 P CB 0.178 31.893 31.700 0.025 0.000 0.772 41 D N -2.470 117.942 120.400 0.019 0.000 2.340 41 D HA 0.110 4.749 4.640 -0.001 0.000 0.220 41 D C 1.446 177.755 176.300 0.015 0.000 1.039 41 D CA 0.500 54.509 54.000 0.015 0.000 0.866 41 D CB -0.815 39.995 40.800 0.017 0.000 0.913 41 D HN 0.206 nan 8.370 nan 0.000 0.523 42 G N 0.274 109.086 108.800 0.021 0.000 2.195 42 G HA2 -0.284 3.675 3.960 -0.001 0.000 0.246 42 G HA3 -0.284 3.675 3.960 -0.001 0.000 0.246 42 G C 0.530 175.456 174.900 0.043 0.000 0.984 42 G CA 0.378 45.493 45.100 0.025 0.000 0.633 42 G HN 0.748 nan 8.290 nan 0.000 0.525 43 T N -0.899 113.683 114.554 0.046 0.000 2.930 43 T HA 0.542 4.891 4.350 -0.001 0.000 0.306 43 T C 0.024 174.772 174.700 0.079 0.000 1.045 43 T CA 0.048 62.181 62.100 0.055 0.000 1.134 43 T CB 2.545 71.440 68.868 0.045 0.000 0.961 43 T HN 0.918 nan 8.240 nan 0.000 0.545 44 V N 3.383 123.356 119.914 0.100 0.000 2.531 44 V HA 0.497 4.616 4.120 -0.001 0.000 0.301 44 V C -0.147 176.044 176.094 0.162 0.000 1.034 44 V CA -0.933 61.453 62.300 0.144 0.000 0.865 44 V CB 1.750 33.684 31.823 0.185 0.000 0.995 44 V HN 0.906 nan 8.190 nan 0.000 0.424 45 K N 3.798 124.289 120.400 0.151 0.000 2.324 45 K HA 0.632 4.951 4.320 -0.001 0.000 0.253 45 K C -1.072 175.617 176.600 0.147 0.000 0.932 45 K CA -0.962 55.412 56.287 0.145 0.000 0.799 45 K CB 2.632 35.163 32.500 0.052 0.000 1.154 45 K HN 0.476 nan 8.250 nan 0.000 0.425 46 L N 4.153 125.434 121.223 0.097 0.000 2.360 46 L HA 0.151 4.490 4.340 -0.001 0.000 0.276 46 L C 0.140 176.940 176.870 -0.118 0.000 1.121 46 L CA 0.432 55.089 54.840 -0.305 0.000 0.845 46 L CB 0.229 42.042 42.059 -0.409 0.000 1.143 46 L HN 0.761 nan 8.230 nan 0.000 0.452 47 L N 5.011 126.107 121.223 -0.210 0.000 2.262 47 L HA 0.304 4.643 4.340 -0.001 0.000 0.197 47 L C 0.285 177.118 176.870 -0.061 0.000 1.073 47 L CA 0.344 55.093 54.840 -0.151 0.000 0.800 47 L CB 0.039 41.933 42.059 -0.276 0.000 0.987 47 L HN 0.475 nan 8.230 nan 0.000 0.470 48 I N -0.618 119.927 120.570 -0.042 0.000 2.647 48 I HA 0.296 4.465 4.170 -0.001 0.000 0.295 48 I C -1.328 174.784 176.117 -0.009 0.000 1.078 48 I CA -0.846 60.437 61.300 -0.028 0.000 1.048 48 I CB 2.299 40.362 38.000 0.104 0.000 1.239 48 I HN -0.014 nan 8.210 nan 0.000 0.421 49 Y N 3.012 123.290 120.300 -0.038 0.000 2.609 49 Y HA 0.525 5.074 4.550 -0.002 0.000 0.342 49 Y C -0.248 175.680 175.900 0.046 0.000 1.058 49 Y CA -1.815 56.250 58.100 -0.059 0.000 1.055 49 Y CB 0.418 38.813 38.460 -0.109 0.000 1.292 49 Y HN 0.537 nan 8.280 nan 0.000 0.476 50 Y N 1.988 122.332 120.300 0.072 0.000 3.078 50 Y HA -0.316 4.233 4.550 -0.002 0.000 0.202 50 Y C 0.956 176.771 175.900 -0.142 0.000 1.322 50 Y CA 1.440 59.492 58.100 -0.079 0.000 1.118 50 Y CB -1.729 36.683 38.460 -0.080 0.000 1.343 50 Y HN 1.095 nan 8.280 nan 0.000 0.499 51 T N -2.425 112.041 114.554 -0.148 0.000 12.724 51 T HA -0.360 3.989 4.350 -0.001 0.000 0.418 51 T C 0.980 175.711 174.700 0.052 0.000 1.446 51 T CA 3.039 65.138 62.100 -0.002 0.000 2.382 51 T CB -1.624 67.238 68.868 -0.011 0.000 2.829 51 T HN 1.172 nan 8.240 nan 0.000 0.744 52 S N -0.384 115.283 115.700 -0.056 0.000 2.733 52 S HA 0.344 4.813 4.470 -0.001 0.000 0.247 52 S C 0.349 174.884 174.600 -0.109 0.000 1.043 52 S CA -0.004 58.170 58.200 -0.043 0.000 1.066 52 S CB 0.777 63.955 63.200 -0.037 0.000 1.045 52 S HN 0.531 nan 8.310 nan 0.000 0.586 53 T N 3.961 118.381 114.554 -0.224 0.000 2.737 53 T HA 0.482 4.831 4.350 -0.001 0.000 0.296 53 T C -0.343 174.059 174.700 -0.496 0.000 0.922 53 T CA -0.256 61.613 62.100 -0.385 0.000 1.079 53 T CB 0.508 69.070 68.868 -0.509 0.000 0.892 53 T HN 0.111 nan 8.240 nan 0.000 0.514 54 L N 4.008 125.077 121.223 -0.257 0.000 2.416 54 L HA 0.201 4.540 4.340 -0.001 0.000 0.272 54 L C 0.989 177.806 176.870 -0.089 0.000 1.161 54 L CA 0.110 54.862 54.840 -0.147 0.000 0.845 54 L CB 0.176 42.203 42.059 -0.052 0.000 1.119 54 L HN 0.641 nan 8.230 nan 0.000 0.464 55 H N 1.618 120.627 119.070 -0.101 0.000 2.607 55 H HA 0.200 4.755 4.556 -0.002 0.000 0.367 55 H C -0.145 175.201 175.328 0.029 0.000 1.181 55 H CA -0.794 55.298 56.048 0.073 0.000 1.402 55 H CB 0.938 30.775 29.762 0.125 0.000 1.474 55 H HN 0.664 nan 8.280 nan 0.000 0.596 56 S N 1.109 116.551 115.700 -0.431 0.000 2.593 56 S HA 0.052 4.521 4.470 -0.001 0.000 0.300 56 S C 1.260 175.703 174.600 -0.262 0.000 1.267 56 S CA 0.621 58.634 58.200 -0.311 0.000 1.065 56 S CB 0.334 63.341 63.200 -0.322 0.000 0.807 56 S HN 0.942 nan 8.310 nan 0.000 0.499 57 G N 1.702 110.426 108.800 -0.126 0.000 2.184 57 G HA2 -0.272 3.687 3.960 -0.001 0.000 0.264 57 G HA3 -0.272 3.687 3.960 -0.001 0.000 0.264 57 G C 0.178 175.043 174.900 -0.060 0.000 0.975 57 G CA 0.101 45.152 45.100 -0.081 0.000 0.642 57 G HN 0.765 nan 8.290 nan 0.000 0.536 58 V N 3.498 123.370 119.914 -0.071 0.000 2.508 58 V HA 0.379 4.498 4.120 -0.001 0.000 0.281 58 V C -0.788 175.333 176.094 0.045 0.000 1.041 58 V CA -0.923 61.339 62.300 -0.064 0.000 1.016 58 V CB 1.021 32.765 31.823 -0.132 0.000 0.984 58 V HN 0.284 nan 8.190 nan 0.000 0.478 59 P HA 0.138 nan 4.420 nan 0.000 0.272 59 P C 0.672 178.088 177.300 0.192 0.000 1.230 59 P CA -0.310 62.889 63.100 0.165 0.000 0.788 59 P CB 0.639 32.448 31.700 0.182 0.000 0.949 60 S N 1.030 116.784 115.700 0.091 0.000 2.603 60 S HA -0.123 4.346 4.470 -0.001 0.000 0.229 60 S C 1.439 176.051 174.600 0.021 0.000 0.972 60 S CA 0.130 58.364 58.200 0.056 0.000 0.935 60 S CB -0.788 62.423 63.200 0.018 0.000 0.769 60 S HN 0.592 nan 8.310 nan 0.000 0.536 61 R N 0.037 120.527 120.500 -0.017 0.000 2.280 61 R HA 0.146 4.486 4.340 -0.001 0.000 0.207 61 R C -0.500 175.625 176.300 -0.292 0.000 1.043 61 R CA 0.247 56.248 56.100 -0.164 0.000 1.006 61 R CB -0.539 29.617 30.300 -0.240 0.000 0.885 61 R HN 0.378 nan 8.270 nan 0.000 0.467 62 F N 1.602 121.514 119.950 -0.065 0.000 2.410 62 F HA 0.310 4.836 4.527 -0.002 0.000 0.348 62 F C 0.588 176.330 175.800 -0.097 0.000 1.106 62 F CA -0.295 57.649 58.000 -0.093 0.000 1.163 62 F CB 1.631 40.590 39.000 -0.069 0.000 1.129 62 F HN 0.012 nan 8.300 nan 0.000 0.516 63 S N 2.205 117.912 115.700 0.012 0.000 2.564 63 S HA 0.915 5.384 4.470 -0.001 0.000 0.274 63 S C -0.742 173.828 174.600 -0.051 0.000 1.124 63 S CA -0.473 57.716 58.200 -0.017 0.000 0.869 63 S CB 1.861 65.037 63.200 -0.039 0.000 1.105 63 S HN 0.950 nan 8.310 nan 0.000 0.472 64 G N 0.934 109.726 108.800 -0.013 0.000 2.571 64 G HA2 0.720 4.679 3.960 -0.001 0.000 0.304 64 G HA3 0.720 4.679 3.960 -0.001 0.000 0.304 64 G C -0.870 174.071 174.900 0.068 0.000 1.314 64 G CA -0.379 44.741 45.100 0.033 0.000 0.975 64 G HN 1.538 nan 8.290 nan 0.000 0.485 65 S N -0.747 115.022 115.700 0.115 0.000 2.625 65 S HA 0.975 5.444 4.470 -0.001 0.000 0.271 65 S C -0.197 174.478 174.600 0.124 0.000 1.161 65 S CA -0.210 58.046 58.200 0.093 0.000 0.820 65 S CB 1.874 65.088 63.200 0.023 0.000 1.137 65 S HN 2.509 nan 8.310 nan 0.000 0.470 66 G N -0.243 108.566 108.800 0.014 0.000 2.347 66 G HA2 0.473 4.432 3.960 -0.001 0.000 0.321 66 G HA3 0.473 4.432 3.960 -0.001 0.000 0.321 66 G C -1.254 173.441 174.900 -0.342 0.000 1.412 66 G CA -0.241 44.700 45.100 -0.266 0.000 0.990 66 G HN 1.312 nan 8.290 nan 0.000 0.637 67 S N -1.170 114.145 115.700 -0.641 0.000 2.552 67 S HA 0.830 5.299 4.470 -0.001 0.000 0.272 67 S C 0.820 175.186 174.600 -0.389 0.000 1.150 67 S CA 0.923 58.885 58.200 -0.397 0.000 0.849 67 S CB 1.211 64.264 63.200 -0.245 0.000 1.113 67 S HN 2.809 nan 8.310 nan 0.000 0.458 68 G N 2.152 110.873 108.800 -0.132 0.000 2.602 68 G HA2 -0.342 3.617 3.960 -0.001 0.000 0.310 68 G HA3 -0.342 3.617 3.960 -0.001 0.000 0.310 68 G C 0.976 175.922 174.900 0.077 0.000 1.183 68 G CA 1.112 46.195 45.100 -0.028 0.000 0.979 68 G HN 0.826 nan 8.290 nan 0.000 0.545 69 T N 1.986 116.546 114.554 0.010 0.000 3.035 69 T HA 0.216 4.565 4.350 -0.001 0.000 0.259 69 T C 0.288 175.036 174.700 0.081 0.000 1.078 69 T CA 1.545 63.699 62.100 0.090 0.000 1.132 69 T CB -0.239 68.653 68.868 0.039 0.000 0.900 69 T HN 0.636 nan 8.240 nan 0.000 0.480 70 D N 0.410 120.719 120.400 -0.152 0.000 2.375 70 D HA 0.413 5.052 4.640 -0.001 0.000 0.247 70 D C -1.228 174.802 176.300 -0.450 0.000 1.061 70 D CA -0.426 53.500 54.000 -0.123 0.000 0.834 70 D CB 1.601 42.351 40.800 -0.084 0.000 1.247 70 D HN 0.209 nan 8.370 nan 0.000 0.489 71 Y N -0.176 120.192 120.300 0.114 0.000 2.576 71 Y HA 0.506 5.055 4.550 -0.001 0.000 0.346 71 Y C 0.136 176.213 175.900 0.295 0.000 1.018 71 Y CA -0.740 57.469 58.100 0.182 0.000 1.050 71 Y CB 2.626 41.193 38.460 0.178 0.000 1.280 71 Y HN 0.247 nan 8.280 nan 0.000 0.474 72 S N 1.322 117.280 115.700 0.431 0.000 2.546 72 S HA 0.654 5.123 4.470 -0.001 0.000 0.274 72 S C -2.114 172.470 174.600 -0.027 0.000 1.121 72 S CA -0.598 57.728 58.200 0.209 0.000 0.887 72 S CB 1.786 65.010 63.200 0.040 0.000 1.094 72 S HN 0.509 nan 8.310 nan 0.000 0.474 73 L N 2.444 123.339 121.223 -0.547 0.000 2.362 73 L HA 0.781 5.120 4.340 -0.001 0.000 0.275 73 L C -0.868 175.711 176.870 -0.484 0.000 0.998 73 L CA 0.289 54.630 54.840 -0.831 0.000 0.820 73 L CB 1.916 42.919 42.059 -1.761 0.000 1.270 73 L HN 0.596 nan 8.230 nan 0.000 0.415 74 T N 6.516 120.873 114.554 -0.329 0.000 2.809 74 T HA 0.598 4.947 4.350 -0.001 0.000 0.284 74 T C -0.353 174.176 174.700 -0.284 0.000 0.992 74 T CA -0.085 61.858 62.100 -0.262 0.000 0.957 74 T CB 0.734 69.497 68.868 -0.176 0.000 0.942 74 T HN 0.445 nan 8.240 nan 0.000 0.439 75 I N 2.896 123.259 120.570 -0.346 0.000 2.354 75 I HA 0.367 4.536 4.170 -0.001 0.000 0.286 75 I C 0.388 176.297 176.117 -0.347 0.000 1.007 75 I CA -0.530 60.482 61.300 -0.481 0.000 1.167 75 I CB 1.370 39.025 38.000 -0.574 0.000 1.320 75 I HN 0.498 nan 8.210 nan 0.000 0.458 76 S N 4.626 120.136 115.700 -0.316 0.000 2.687 76 S HA 0.345 4.815 4.470 -0.001 0.000 0.283 76 S C 0.457 174.936 174.600 -0.202 0.000 1.170 76 S CA -0.659 57.416 58.200 -0.209 0.000 1.008 76 S CB 0.915 64.023 63.200 -0.153 0.000 1.026 76 S HN 0.742 nan 8.310 nan 0.000 0.541 77 N N 0.559 119.176 118.700 -0.138 0.000 2.725 77 N HA -0.162 4.578 4.740 -0.001 0.000 0.251 77 N C -0.724 174.716 175.510 -0.118 0.000 1.031 77 N CA 0.077 53.061 53.050 -0.109 0.000 0.720 77 N CB -1.101 37.328 38.487 -0.096 0.000 0.930 77 N HN 0.500 nan 8.380 nan 0.000 0.543 78 L N 0.800 121.951 121.223 -0.120 0.000 2.615 78 L HA -0.053 4.286 4.340 -0.001 0.000 0.284 78 L C 0.804 177.642 176.870 -0.054 0.000 1.237 78 L CA 1.336 56.112 54.840 -0.106 0.000 0.905 78 L CB 0.422 42.435 42.059 -0.078 0.000 1.149 78 L HN 0.083 nan 8.230 nan 0.000 0.499 79 E N 2.904 123.085 120.200 -0.030 0.000 2.281 79 E HA 0.144 4.493 4.350 -0.001 0.000 0.262 79 E C 0.262 176.885 176.600 0.038 0.000 0.933 79 E CA -0.505 55.899 56.400 0.006 0.000 0.809 79 E CB 1.654 31.364 29.700 0.017 0.000 1.242 79 E HN 0.669 nan 8.360 nan 0.000 0.418 80 E N 0.908 121.130 120.200 0.037 0.000 2.118 80 E HA -0.229 4.120 4.350 -0.001 0.000 0.195 80 E C 1.435 178.078 176.600 0.071 0.000 0.992 80 E CA 1.714 58.142 56.400 0.047 0.000 0.804 80 E CB 0.190 29.909 29.700 0.032 0.000 0.741 80 E HN 0.518 nan 8.360 nan 0.000 0.458 81 E N -0.001 120.246 120.200 0.080 0.000 2.338 81 E HA -0.192 4.157 4.350 -0.001 0.000 0.197 81 E C 0.741 177.432 176.600 0.152 0.000 1.007 81 E CA 1.166 57.626 56.400 0.100 0.000 0.849 81 E CB 0.023 29.781 29.700 0.097 0.000 0.774 81 E HN 0.245 nan 8.360 nan 0.000 0.506 82 D N 0.903 121.414 120.400 0.186 0.000 2.349 82 D HA 0.041 4.680 4.640 -0.001 0.000 0.224 82 D C 0.350 176.834 176.300 0.306 0.000 1.029 82 D CA 0.170 54.350 54.000 0.300 0.000 0.879 82 D CB 0.199 41.144 40.800 0.242 0.000 0.906 82 D HN 0.223 nan 8.370 nan 0.000 0.528 83 I N 1.736 122.427 120.570 0.202 0.000 2.436 83 I HA 0.368 4.537 4.170 -0.001 0.000 0.289 83 I C 0.727 176.950 176.117 0.177 0.000 1.083 83 I CA -0.117 61.299 61.300 0.193 0.000 1.372 83 I CB -0.245 37.833 38.000 0.130 0.000 1.408 83 I HN -0.118 nan 8.210 nan 0.000 0.516 84 A N 6.597 129.548 122.820 0.218 0.000 2.410 84 A HA 0.555 4.874 4.320 -0.001 0.000 0.300 84 A C -1.758 175.933 177.584 0.179 0.000 1.077 84 A CA -0.640 51.461 52.037 0.107 0.000 0.610 84 A CB 0.623 19.541 19.000 -0.136 0.000 1.371 84 A HN 0.339 nan 8.150 nan 0.000 0.510 85 F N 0.798 120.697 119.950 -0.085 0.000 2.420 85 F HA 0.773 5.300 4.527 -0.001 0.000 0.342 85 F C -1.259 174.478 175.800 -0.106 0.000 1.113 85 F CA -0.694 57.331 58.000 0.041 0.000 1.059 85 F CB 0.895 39.960 39.000 0.108 0.000 1.128 85 F HN 0.434 nan 8.300 nan 0.000 0.475 86 Y N 6.398 126.527 120.300 -0.284 0.000 2.409 86 Y HA 0.582 5.131 4.550 -0.001 0.000 0.343 86 Y C -0.812 174.965 175.900 -0.204 0.000 0.973 86 Y CA -1.037 56.959 58.100 -0.174 0.000 1.064 86 Y CB 1.603 40.057 38.460 -0.011 0.000 1.207 86 Y HN 0.495 nan 8.280 nan 0.000 0.452 87 F N 0.317 120.362 119.950 0.157 0.000 2.631 87 F HA 0.776 5.302 4.527 -0.002 0.000 0.308 87 F C -0.837 175.162 175.800 0.332 0.000 1.097 87 F CA -1.890 56.204 58.000 0.158 0.000 0.952 87 F CB 0.326 39.325 39.000 -0.001 0.000 1.307 87 F HN 0.584 nan 8.300 nan 0.000 0.450 88 c N 1.110 119.869 118.600 0.265 0.000 2.349 88 c HA 0.842 5.411 4.570 -0.001 0.000 0.361 88 c C -0.568 173.652 174.090 0.217 0.000 1.189 88 c CA -0.493 55.721 56.329 -0.191 0.000 2.155 88 c CB 1.462 43.432 42.510 -0.898 0.000 2.336 88 c HN 1.098 nan 8.230 nan 0.000 0.540 89 Q N 1.058 120.881 119.800 0.039 0.000 2.347 89 Q HA 0.491 4.831 4.340 -0.001 0.000 0.271 89 Q C -1.232 174.637 176.000 -0.219 0.000 1.064 89 Q CA -0.164 55.600 55.803 -0.065 0.000 0.800 89 Q CB 1.957 30.708 28.738 0.022 0.000 1.304 89 Q HN 0.908 nan 8.270 nan 0.000 0.438 90 Q N 1.032 120.695 119.800 -0.228 0.000 2.243 90 Q HA 0.581 4.920 4.340 -0.001 0.000 0.252 90 Q C 0.144 176.014 176.000 -0.216 0.000 0.909 90 Q CA -0.226 55.464 55.803 -0.188 0.000 0.922 90 Q CB 1.404 30.079 28.738 -0.104 0.000 1.215 90 Q HN 0.671 nan 8.270 nan 0.000 0.427 91 G N 1.211 109.874 108.800 -0.229 0.000 3.774 91 G HA2 0.307 4.266 3.960 -0.001 0.000 0.287 91 G HA3 0.307 4.266 3.960 -0.001 0.000 0.287 91 G C 0.578 175.287 174.900 -0.320 0.000 1.030 91 G CA -0.094 44.687 45.100 -0.532 0.000 0.824 91 G HN 0.789 nan 8.290 nan 0.000 0.518 92 G N -0.095 108.676 108.800 -0.049 0.000 2.539 92 G HA2 0.471 4.430 3.960 -0.001 0.000 0.215 92 G HA3 0.471 4.430 3.960 -0.001 0.000 0.215 92 G C 0.539 175.452 174.900 0.021 0.000 1.141 92 G CA 1.000 46.087 45.100 -0.021 0.000 0.806 92 G HN 0.846 nan 8.290 nan 0.000 0.533 93 A N -0.821 122.080 122.820 0.134 0.000 2.604 93 A HA 0.688 5.007 4.320 -0.001 0.000 0.295 93 A C -1.234 176.336 177.584 -0.024 0.000 1.067 93 A CA -0.680 51.393 52.037 0.059 0.000 0.683 93 A CB 0.870 19.885 19.000 0.026 0.000 1.281 93 A HN 0.123 nan 8.150 nan 0.000 0.407 94 L N 2.228 123.316 121.223 -0.226 0.000 2.375 94 L HA 0.530 4.869 4.340 -0.001 0.000 0.271 94 L C -1.744 174.989 176.870 -0.229 0.000 1.107 94 L CA -1.545 53.023 54.840 -0.454 0.000 0.806 94 L CB 0.670 42.438 42.059 -0.486 0.000 1.146 94 L HN 0.569 nan 8.230 nan 0.000 0.447 95 P HA 0.262 nan 4.420 nan 0.000 0.282 95 P C -0.879 176.290 177.300 -0.218 0.000 1.249 95 P CA -0.507 62.414 63.100 -0.297 0.000 0.806 95 P CB 0.499 32.101 31.700 -0.164 0.000 0.984 96 F N 0.919 120.783 119.950 -0.143 0.000 2.572 96 F HA 0.260 4.786 4.527 -0.002 0.000 0.370 96 F C 1.529 177.143 175.800 -0.310 0.000 1.103 96 F CA 0.160 58.019 58.000 -0.236 0.000 1.286 96 F CB -0.323 38.516 39.000 -0.270 0.000 1.105 96 F HN 0.254 nan 8.300 nan 0.000 0.583 97 T N 0.089 114.554 114.554 -0.149 0.000 2.907 97 T HA 0.763 5.112 4.350 -0.001 0.000 0.292 97 T C -0.961 173.553 174.700 -0.310 0.000 1.043 97 T CA -0.839 61.155 62.100 -0.176 0.000 1.003 97 T CB 1.512 70.362 68.868 -0.030 0.000 1.084 97 T HN 0.157 nan 8.240 nan 0.000 0.483 98 F N 0.338 120.306 119.950 0.029 0.000 2.492 98 F HA 0.700 5.226 4.527 -0.001 0.000 0.327 98 F C 1.152 176.975 175.800 0.038 0.000 1.079 98 F CA -0.599 57.420 58.000 0.032 0.000 0.967 98 F CB 1.700 40.673 39.000 -0.045 0.000 1.169 98 F HN 0.998 nan 8.300 nan 0.000 0.472 99 G N 0.137 109.102 108.800 0.275 0.000 2.599 99 G HA2 0.321 4.280 3.960 -0.001 0.000 0.264 99 G HA3 0.321 4.280 3.960 -0.001 0.000 0.264 99 G C 0.481 175.507 174.900 0.211 0.000 1.200 99 G CA -0.492 44.724 45.100 0.195 0.000 0.896 99 G HN 0.685 nan 8.290 nan 0.000 0.536 100 S N -0.604 115.201 115.700 0.175 0.000 2.447 100 S HA 0.288 4.758 4.470 -0.001 0.000 0.233 100 S C 1.303 176.040 174.600 0.228 0.000 1.006 100 S CA 0.697 59.000 58.200 0.172 0.000 0.957 100 S CB -0.558 62.727 63.200 0.143 0.000 0.773 100 S HN 2.095 nan 8.310 nan 0.000 0.507 101 G N 0.080 108.983 108.800 0.170 0.000 2.675 101 G HA2 0.038 3.997 3.960 -0.001 0.000 0.686 101 G HA3 0.038 3.997 3.960 -0.001 0.000 0.686 101 G C -0.780 174.146 174.900 0.044 0.000 1.215 101 G CA -0.706 44.343 45.100 -0.084 0.000 0.777 101 G HN 0.229 nan 8.290 nan 0.000 0.638 102 T N 1.353 115.862 114.554 -0.075 0.000 2.847 102 T HA 0.513 4.862 4.350 -0.001 0.000 0.291 102 T C 0.046 174.903 174.700 0.261 0.000 0.998 102 T CA -0.582 61.602 62.100 0.139 0.000 0.967 102 T CB 1.591 70.539 68.868 0.134 0.000 0.954 102 T HN 0.731 nan 8.240 nan 0.000 0.441 103 K N 3.879 124.515 120.400 0.394 0.000 2.310 103 K HA 0.358 4.678 4.320 -0.001 0.000 0.290 103 K C -0.640 176.143 176.600 0.304 0.000 1.077 103 K CA -0.492 56.057 56.287 0.438 0.000 0.922 103 K CB 0.070 32.783 32.500 0.355 0.000 1.057 103 K HN 0.529 nan 8.250 nan 0.000 0.479 104 L N 4.566 125.989 121.223 0.334 0.000 2.255 104 L HA 0.549 4.889 4.340 -0.001 0.000 0.289 104 L C -0.555 176.456 176.870 0.235 0.000 1.046 104 L CA -0.270 54.725 54.840 0.258 0.000 0.816 104 L CB 0.843 43.084 42.059 0.303 0.000 1.197 104 L HN 0.902 nan 8.230 nan 0.000 0.427 105 A N 5.627 128.574 122.820 0.211 0.000 2.347 105 A HA 0.731 5.050 4.320 -0.001 0.000 0.301 105 A C -0.601 177.095 177.584 0.187 0.000 1.163 105 A CA -0.762 51.405 52.037 0.216 0.000 0.860 105 A CB 1.078 20.259 19.000 0.301 0.000 1.367 105 A HN 0.652 nan 8.150 nan 0.000 0.461 106 I N 0.990 121.663 120.570 0.172 0.000 2.396 106 I HA 0.248 4.417 4.170 -0.001 0.000 0.292 106 I C 0.579 176.791 176.117 0.157 0.000 0.999 106 I CA -0.271 61.102 61.300 0.121 0.000 1.310 106 I CB 1.330 39.364 38.000 0.057 0.000 1.404 106 I HN 0.694 nan 8.210 nan 0.000 0.496 107 K N 7.361 127.818 120.400 0.094 0.000 2.185 107 K HA 0.558 4.878 4.320 -0.001 0.000 0.271 107 K C -0.421 176.062 176.600 -0.194 0.000 1.013 107 K CA -0.416 55.901 56.287 0.050 0.000 0.943 107 K CB 0.995 33.541 32.500 0.076 0.000 0.998 107 K HN 0.800 nan 8.250 nan 0.000 0.468 108 R N 1.102 121.247 120.500 -0.590 0.000 2.870 108 R HA 0.600 4.939 4.340 -0.001 0.000 0.262 108 R C -1.314 174.675 176.300 -0.518 0.000 1.112 108 R CA -1.094 54.699 56.100 -0.512 0.000 0.976 108 R CB 0.462 30.471 30.300 -0.485 0.000 1.261 108 R HN 0.513 nan 8.270 nan 0.000 0.453 109 A N 0.863 123.524 122.820 -0.265 0.000 2.386 109 A HA 0.253 4.572 4.320 -0.001 0.000 0.248 109 A C -0.668 176.920 177.584 0.006 0.000 1.082 109 A CA -0.288 51.697 52.037 -0.088 0.000 0.789 109 A CB -0.090 18.896 19.000 -0.024 0.000 1.025 109 A HN 0.620 nan 8.150 nan 0.000 0.490 110 D N 0.472 120.981 120.400 0.181 0.000 2.443 110 D HA 0.452 5.091 4.640 -0.001 0.000 0.239 110 D C 0.053 176.517 176.300 0.272 0.000 1.136 110 D CA 1.362 55.571 54.000 0.348 0.000 0.879 110 D CB 0.972 41.932 40.800 0.266 0.000 1.195 110 D HN 0.740 nan 8.370 nan 0.000 0.443 111 A N 1.191 124.229 122.820 0.364 0.000 2.408 111 A HA 0.673 4.992 4.320 -0.001 0.000 0.295 111 A C -0.425 177.319 177.584 0.266 0.000 1.040 111 A CA -0.747 51.447 52.037 0.262 0.000 0.707 111 A CB 1.385 20.516 19.000 0.218 0.000 1.235 111 A HN 0.546 nan 8.150 nan 0.000 0.418 112 A N 4.260 127.189 122.820 0.181 0.000 2.440 112 A HA 0.665 4.984 4.320 -0.001 0.000 0.251 112 A C -2.082 175.543 177.584 0.068 0.000 1.089 112 A CA -1.151 50.949 52.037 0.106 0.000 0.779 112 A CB -0.386 18.673 19.000 0.099 0.000 1.022 112 A HN 0.615 nan 8.150 nan 0.000 0.492 113 P HA 0.132 nan 4.420 nan 0.000 0.272 113 P C -0.404 176.943 177.300 0.078 0.000 1.223 113 P CA 0.123 63.278 63.100 0.091 0.000 0.784 113 P CB 0.496 32.149 31.700 -0.078 0.000 0.923 114 T N 1.938 116.564 114.554 0.119 0.000 2.733 114 T HA 0.305 4.655 4.350 -0.001 0.000 0.294 114 T C 0.131 174.895 174.700 0.106 0.000 0.956 114 T CA -0.297 61.858 62.100 0.092 0.000 0.987 114 T CB 0.241 69.162 68.868 0.088 0.000 0.920 114 T HN 0.087 nan 8.240 nan 0.000 0.470 115 V N 3.523 123.478 119.914 0.068 0.000 2.472 115 V HA 0.673 4.793 4.120 -0.001 0.000 0.290 115 V C 0.078 176.208 176.094 0.060 0.000 1.037 115 V CA -0.609 61.727 62.300 0.061 0.000 0.908 115 V CB 1.805 33.622 31.823 -0.011 0.000 0.985 115 V HN 0.927 nan 8.190 nan 0.000 0.454 116 S N 4.281 120.043 115.700 0.103 0.000 2.546 116 S HA 0.669 5.138 4.470 -0.001 0.000 0.272 116 S C -0.821 173.729 174.600 -0.082 0.000 1.140 116 S CA -0.410 57.793 58.200 0.004 0.000 0.920 116 S CB 1.989 65.284 63.200 0.158 0.000 1.083 116 S HN 0.710 nan 8.310 nan 0.000 0.476 117 I N 2.356 122.746 120.570 -0.299 0.000 2.530 117 I HA 0.702 4.871 4.170 -0.001 0.000 0.297 117 I C -1.928 173.923 176.117 -0.443 0.000 1.011 117 I CA -1.012 60.211 61.300 -0.129 0.000 1.107 117 I CB 0.966 39.022 38.000 0.094 0.000 1.285 117 I HN 0.574 nan 8.210 nan 0.000 0.436 118 F N 6.971 126.970 119.950 0.082 0.000 2.518 118 F HA 0.560 5.086 4.527 -0.002 0.000 0.323 118 F C -2.285 173.418 175.800 -0.160 0.000 1.129 118 F CA -2.138 55.824 58.000 -0.063 0.000 0.920 118 F CB 1.400 40.373 39.000 -0.045 0.000 1.160 118 F HN 0.269 nan 8.300 nan 0.000 0.440 119 P HA 0.183 nan 4.420 nan 0.000 0.272 119 P C -2.576 174.582 177.300 -0.238 0.000 1.240 119 P CA -1.156 61.646 63.100 -0.497 0.000 0.791 119 P CB -0.054 31.130 31.700 -0.860 0.000 0.978 120 P HA 0.016 nan 4.420 nan 0.000 0.266 120 P C -0.118 177.071 177.300 -0.185 0.000 1.195 120 P CA 0.152 63.066 63.100 -0.309 0.000 0.768 120 P CB 0.010 31.390 31.700 -0.534 0.000 0.838 121 S N 0.813 116.435 115.700 -0.129 0.000 2.579 121 S HA 0.048 4.517 4.470 -0.001 0.000 0.275 121 S C 1.476 176.031 174.600 -0.075 0.000 1.345 121 S CA 0.195 58.346 58.200 -0.082 0.000 1.031 121 S CB 0.231 63.391 63.200 -0.066 0.000 0.892 121 S HN 0.530 nan 8.310 nan 0.000 0.529 122 S N 0.227 115.900 115.700 -0.044 0.000 2.428 122 S HA -0.166 4.303 4.470 -0.001 0.000 0.230 122 S C 1.600 176.182 174.600 -0.029 0.000 1.014 122 S CA 0.885 59.069 58.200 -0.027 0.000 0.957 122 S CB -0.697 62.496 63.200 -0.010 0.000 0.784 122 S HN 0.888 nan 8.310 nan 0.000 0.499 123 E N 1.153 121.333 120.200 -0.033 0.000 2.051 123 E HA -0.253 4.096 4.350 -0.001 0.000 0.192 123 E C 2.344 178.920 176.600 -0.040 0.000 0.991 123 E CA 1.207 57.588 56.400 -0.032 0.000 0.799 123 E CB -0.354 29.327 29.700 -0.031 0.000 0.748 123 E HN 0.747 nan 8.360 nan 0.000 0.449 124 Q N 0.248 120.014 119.800 -0.058 0.000 2.084 124 Q HA -0.167 4.172 4.340 -0.001 0.000 0.202 124 Q C 2.424 178.386 176.000 -0.064 0.000 0.978 124 Q CA 1.383 57.144 55.803 -0.069 0.000 0.844 124 Q CB -0.044 28.633 28.738 -0.101 0.000 0.898 124 Q HN 0.389 nan 8.270 nan 0.000 0.426 125 L N -0.220 120.964 121.223 -0.065 0.000 2.079 125 L HA -0.203 4.136 4.340 -0.001 0.000 0.210 125 L C 2.424 179.285 176.870 -0.014 0.000 1.081 125 L CA 1.477 56.293 54.840 -0.040 0.000 0.752 125 L CB -0.547 41.499 42.059 -0.021 0.000 0.896 125 L HN 0.271 nan 8.230 nan 0.000 0.433 126 T N -1.046 113.499 114.554 -0.014 0.000 2.833 126 T HA -0.168 4.181 4.350 -0.001 0.000 0.269 126 T C 2.003 176.697 174.700 -0.010 0.000 1.054 126 T CA 1.609 63.704 62.100 -0.007 0.000 1.135 126 T CB -0.196 68.666 68.868 -0.009 0.000 0.869 126 T HN 0.519 nan 8.240 nan 0.000 0.466 127 S N 0.194 115.882 115.700 -0.019 0.000 2.561 127 S HA 0.271 4.740 4.470 -0.001 0.000 0.225 127 S C 1.828 176.418 174.600 -0.017 0.000 0.977 127 S CA 0.908 59.096 58.200 -0.019 0.000 0.926 127 S CB -0.285 62.899 63.200 -0.027 0.000 0.769 127 S HN 0.729 nan 8.310 nan 0.000 0.533 128 G N -0.487 108.304 108.800 -0.015 0.000 2.176 128 G HA2 -0.040 3.919 3.960 -0.001 0.000 0.232 128 G HA3 -0.040 3.919 3.960 -0.001 0.000 0.232 128 G C 0.325 175.215 174.900 -0.017 0.000 0.986 128 G CA -0.182 44.914 45.100 -0.008 0.000 0.643 128 G HN 1.138 nan 8.290 nan 0.000 0.522 129 G N -0.803 107.973 108.800 -0.039 0.000 2.537 129 G HA2 0.907 4.866 3.960 -0.001 0.000 0.323 129 G HA3 0.907 4.866 3.960 -0.001 0.000 0.323 129 G C -0.429 174.405 174.900 -0.109 0.000 1.207 129 G CA -0.089 44.974 45.100 -0.061 0.000 0.976 129 G HN 1.665 nan 8.290 nan 0.000 0.487 130 A N 0.193 122.923 122.820 -0.150 0.000 2.442 130 A HA 0.714 5.033 4.320 -0.001 0.000 0.284 130 A C -0.526 176.893 177.584 -0.276 0.000 1.058 130 A CA -0.441 51.422 52.037 -0.290 0.000 0.738 130 A CB 1.361 20.147 19.000 -0.358 0.000 1.242 130 A HN 0.785 nan 8.150 nan 0.000 0.421 131 S N 0.949 116.477 115.700 -0.287 0.000 2.519 131 S HA 0.608 5.077 4.470 -0.001 0.000 0.309 131 S C -0.420 174.028 174.600 -0.252 0.000 1.100 131 S CA -0.499 57.556 58.200 -0.241 0.000 1.059 131 S CB 1.605 64.699 63.200 -0.175 0.000 1.008 131 S HN 0.703 nan 8.310 nan 0.000 0.478 132 V N 3.883 123.637 119.914 -0.266 0.000 2.394 132 V HA 0.640 4.759 4.120 -0.001 0.000 0.282 132 V C 0.044 176.146 176.094 0.012 0.000 1.031 132 V CA -0.669 61.566 62.300 -0.108 0.000 0.881 132 V CB 1.295 33.057 31.823 -0.100 0.000 0.982 132 V HN 0.689 nan 8.190 nan 0.000 0.451 133 V N 4.208 124.225 119.914 0.172 0.000 2.769 133 V HA 0.797 4.916 4.120 -0.001 0.000 0.312 133 V C -0.728 175.490 176.094 0.207 0.000 1.061 133 V CA -0.526 61.839 62.300 0.108 0.000 0.931 133 V CB 1.773 33.469 31.823 -0.213 0.000 1.010 133 V HN 1.036 nan 8.190 nan 0.000 0.433 134 c N 6.417 125.067 118.600 0.083 0.000 2.431 134 c HA 0.808 5.377 4.570 -0.001 0.000 0.321 134 c C -0.914 173.079 174.090 -0.162 0.000 1.202 134 c CA -0.596 55.722 56.329 -0.019 0.000 1.398 134 c CB 0.181 42.594 42.510 -0.161 0.000 2.047 134 c HN 0.818 nan 8.230 nan 0.000 0.465 135 F N 5.451 125.525 119.950 0.207 0.000 2.421 135 F HA 0.711 5.237 4.527 -0.002 0.000 0.337 135 F C -0.011 175.855 175.800 0.109 0.000 1.105 135 F CA -0.826 57.266 58.000 0.153 0.000 1.049 135 F CB 1.427 40.542 39.000 0.193 0.000 1.139 135 F HN 0.288 nan 8.300 nan 0.000 0.479 136 L N 4.592 126.008 121.223 0.321 0.000 2.401 136 L HA 0.412 4.751 4.340 -0.001 0.000 0.263 136 L C -0.742 176.385 176.870 0.429 0.000 1.004 136 L CA -0.302 54.684 54.840 0.244 0.000 0.881 136 L CB 0.629 42.741 42.059 0.089 0.000 1.219 136 L HN 0.450 nan 8.230 nan 0.000 0.441 137 N N 1.587 120.483 118.700 0.326 0.000 2.384 137 N HA 0.401 5.140 4.740 -0.001 0.000 0.301 137 N C -0.209 175.417 175.510 0.194 0.000 1.133 137 N CA -0.868 52.327 53.050 0.241 0.000 0.853 137 N CB 1.313 39.872 38.487 0.121 0.000 1.241 137 N HN 0.390 nan 8.380 nan 0.000 0.502 138 N N -0.461 118.262 118.700 0.038 0.000 2.714 138 N HA -0.210 4.529 4.740 -0.001 0.000 0.253 138 N C -1.232 174.330 175.510 0.085 0.000 1.024 138 N CA 0.589 53.641 53.050 0.002 0.000 0.726 138 N CB -1.516 36.989 38.487 0.029 0.000 0.908 138 N HN 0.463 nan 8.380 nan 0.000 0.542 139 F N -1.891 118.121 119.950 0.104 0.000 2.557 139 F HA 0.848 5.374 4.527 -0.002 0.000 0.336 139 F C -0.207 175.764 175.800 0.286 0.000 1.058 139 F CA -1.460 56.572 58.000 0.054 0.000 0.988 139 F CB 1.133 39.979 39.000 -0.257 0.000 1.275 139 F HN 0.011 nan 8.300 nan 0.000 0.488 140 Y N 1.949 122.535 120.300 0.475 0.000 2.424 140 Y HA 0.464 5.013 4.550 -0.002 0.000 0.323 140 Y C -3.018 173.191 175.900 0.516 0.000 1.174 140 Y CA -2.276 56.100 58.100 0.461 0.000 1.060 140 Y CB 2.176 40.809 38.460 0.288 0.000 1.314 140 Y HN 0.525 nan 8.280 nan 0.000 0.439 141 P HA 0.176 nan 4.420 nan 0.000 0.302 141 P C -0.248 176.958 177.300 -0.157 0.000 1.307 141 P CA -0.151 62.456 63.100 -0.822 0.000 0.754 141 P CB 1.106 32.407 31.700 -0.664 0.000 1.298 142 K N -1.050 119.039 120.400 -0.517 0.000 2.288 142 K HA 0.001 4.320 4.320 -0.001 0.000 0.201 142 K C -0.055 176.554 176.600 0.014 0.000 1.048 142 K CA 0.807 56.814 56.287 -0.467 0.000 0.956 142 K CB -0.447 31.336 32.500 -1.195 0.000 0.746 142 K HN 0.192 nan 8.250 nan 0.000 0.461 143 D N 1.624 121.993 120.400 -0.052 0.000 2.383 143 D HA 0.226 4.865 4.640 -0.001 0.000 0.252 143 D C -0.551 175.782 176.300 0.055 0.000 1.166 143 D CA 0.342 54.331 54.000 -0.018 0.000 0.879 143 D CB 1.085 41.836 40.800 -0.081 0.000 1.164 143 D HN 0.260 nan 8.370 nan 0.000 0.462 144 I N 2.103 122.702 120.570 0.049 0.000 2.918 144 I HA 0.224 4.393 4.170 -0.001 0.000 0.301 144 I C -1.606 174.526 176.117 0.026 0.000 1.312 144 I CA -0.719 60.571 61.300 -0.016 0.000 1.007 144 I CB 2.084 39.893 38.000 -0.318 0.000 1.281 144 I HN 0.105 nan 8.210 nan 0.000 0.440 145 N N 4.906 123.602 118.700 -0.007 0.000 2.258 145 N HA 0.584 5.323 4.740 -0.001 0.000 0.299 145 N C -1.519 173.978 175.510 -0.022 0.000 1.047 145 N CA -0.331 52.730 53.050 0.019 0.000 0.814 145 N CB 2.855 41.349 38.487 0.012 0.000 1.413 145 N HN 0.206 nan 8.380 nan 0.000 0.478 146 V N 1.516 121.426 119.914 -0.007 0.000 2.540 146 V HA 0.496 4.615 4.120 -0.001 0.000 0.302 146 V C 0.008 176.071 176.094 -0.052 0.000 1.035 146 V CA -0.780 61.474 62.300 -0.077 0.000 0.873 146 V CB 1.936 33.703 31.823 -0.094 0.000 0.992 146 V HN 0.630 nan 8.190 nan 0.000 0.428 147 K N 3.315 123.643 120.400 -0.121 0.000 2.375 147 K HA 0.596 4.915 4.320 -0.001 0.000 0.249 147 K C -1.926 174.597 176.600 -0.129 0.000 0.942 147 K CA -0.687 55.577 56.287 -0.040 0.000 0.806 147 K CB 2.079 34.569 32.500 -0.017 0.000 1.227 147 K HN 0.536 nan 8.250 nan 0.000 0.430 148 W N 2.214 123.510 121.300 -0.006 0.000 2.627 148 W HA 0.476 5.135 4.660 -0.002 0.000 0.339 148 W C -0.546 175.954 176.519 -0.031 0.000 1.058 148 W CA -0.507 56.835 57.345 -0.005 0.000 1.223 148 W CB 2.037 31.505 29.460 0.014 0.000 1.389 148 W HN 0.404 nan 8.180 nan 0.000 0.541 149 K N 3.109 123.633 120.400 0.208 0.000 2.468 149 K HA 0.574 4.893 4.320 -0.001 0.000 0.252 149 K C -1.209 175.378 176.600 -0.022 0.000 0.932 149 K CA -0.793 55.523 56.287 0.049 0.000 0.794 149 K CB 2.319 34.804 32.500 -0.026 0.000 1.241 149 K HN 0.328 nan 8.250 nan 0.000 0.428 150 I N 2.729 123.209 120.570 -0.151 0.000 2.389 150 I HA 0.111 4.280 4.170 -0.001 0.000 0.288 150 I C -0.431 175.464 176.117 -0.369 0.000 0.999 150 I CA -0.299 60.761 61.300 -0.400 0.000 1.129 150 I CB 1.549 39.280 38.000 -0.448 0.000 1.288 150 I HN 0.715 nan 8.210 nan 0.000 0.444 151 D N 5.342 125.526 120.400 -0.360 0.000 2.811 151 D HA -0.207 4.432 4.640 -0.001 0.000 0.231 151 D C 1.112 177.336 176.300 -0.127 0.000 1.157 151 D CA 1.724 55.612 54.000 -0.186 0.000 0.716 151 D CB -0.821 39.946 40.800 -0.055 0.000 1.077 151 D HN 1.136 nan 8.370 nan 0.000 0.428 152 G N -1.789 106.936 108.800 -0.125 0.000 2.176 152 G HA2 -0.285 3.675 3.960 -0.001 0.000 0.253 152 G HA3 -0.285 3.675 3.960 -0.001 0.000 0.253 152 G C 0.346 175.204 174.900 -0.070 0.000 0.979 152 G CA 0.437 45.488 45.100 -0.082 0.000 0.641 152 G HN 0.554 nan 8.290 nan 0.000 0.530 153 S N 0.426 116.071 115.700 -0.090 0.000 2.462 153 S HA 0.506 4.975 4.470 -0.001 0.000 0.294 153 S C 0.102 174.671 174.600 -0.052 0.000 1.144 153 S CA -0.488 57.669 58.200 -0.071 0.000 1.088 153 S CB 2.014 65.162 63.200 -0.087 0.000 1.009 153 S HN 0.504 nan 8.310 nan 0.000 0.484 154 E N 1.758 121.944 120.200 -0.023 0.000 2.414 154 E HA 0.058 4.407 4.350 -0.001 0.000 0.263 154 E C -0.166 176.443 176.600 0.015 0.000 1.000 154 E CA -0.087 56.318 56.400 0.009 0.000 0.914 154 E CB 0.464 30.172 29.700 0.013 0.000 0.948 154 E HN 0.341 nan 8.360 nan 0.000 0.444 155 R N 2.888 123.426 120.500 0.063 0.000 2.409 155 R HA 0.113 4.452 4.340 -0.001 0.000 0.313 155 R C 0.251 176.599 176.300 0.081 0.000 0.953 155 R CA -0.121 56.011 56.100 0.053 0.000 0.849 155 R CB 0.885 31.223 30.300 0.062 0.000 1.171 155 R HN 0.650 nan 8.270 nan 0.000 0.458 156 Q N 1.777 121.603 119.800 0.043 0.000 2.431 156 Q HA 0.235 4.574 4.340 -0.001 0.000 0.244 156 Q C -0.097 175.916 176.000 0.023 0.000 0.880 156 Q CA -0.340 55.493 55.803 0.051 0.000 0.954 156 Q CB 0.195 28.963 28.738 0.049 0.000 1.105 156 Q HN 0.352 nan 8.270 nan 0.000 0.558 157 N N 1.051 119.751 118.700 0.001 0.000 2.530 157 N HA 0.199 4.938 4.740 -0.001 0.000 0.273 157 N C 0.686 176.168 175.510 -0.047 0.000 1.173 157 N CA 1.507 54.549 53.050 -0.013 0.000 0.967 157 N CB 1.207 39.687 38.487 -0.012 0.000 1.109 157 N HN 0.493 nan 8.380 nan 0.000 0.453 158 G N 0.340 109.109 108.800 -0.050 0.000 2.141 158 G HA2 -0.226 3.733 3.960 -0.001 0.000 0.242 158 G HA3 -0.226 3.733 3.960 -0.001 0.000 0.242 158 G C -0.277 174.543 174.900 -0.133 0.000 0.982 158 G CA 0.057 45.105 45.100 -0.087 0.000 0.662 158 G HN 0.465 nan 8.290 nan 0.000 0.527 159 V N 1.265 121.123 119.914 -0.094 0.000 2.383 159 V HA 0.679 4.798 4.120 -0.001 0.000 0.275 159 V C 0.115 176.190 176.094 -0.032 0.000 1.036 159 V CA -0.703 61.541 62.300 -0.094 0.000 0.889 159 V CB 1.504 33.332 31.823 0.009 0.000 0.985 159 V HN 0.222 nan 8.190 nan 0.000 0.459 160 L N 5.199 126.393 121.223 -0.049 0.000 2.333 160 L HA 0.632 4.971 4.340 -0.001 0.000 0.280 160 L C -0.196 176.632 176.870 -0.071 0.000 1.004 160 L CA -0.105 54.713 54.840 -0.037 0.000 0.820 160 L CB 1.673 43.704 42.059 -0.046 0.000 1.247 160 L HN 0.566 nan 8.230 nan 0.000 0.416 161 D N 1.036 121.356 120.400 -0.132 0.000 2.269 161 D HA 0.649 5.288 4.640 -0.001 0.000 0.244 161 D C -0.781 175.180 176.300 -0.565 0.000 0.992 161 D CA -0.228 53.528 54.000 -0.407 0.000 0.894 161 D CB 2.383 42.823 40.800 -0.599 0.000 1.248 161 D HN 0.312 nan 8.370 nan 0.000 0.468 162 S N 0.411 115.675 115.700 -0.728 0.000 2.536 162 S HA 0.570 5.039 4.470 -0.001 0.000 0.271 162 S C -1.820 172.527 174.600 -0.422 0.000 1.134 162 S CA -0.782 57.172 58.200 -0.410 0.000 0.897 162 S CB 0.856 63.995 63.200 -0.101 0.000 1.094 162 S HN 0.338 nan 8.310 nan 0.000 0.473 163 W N 2.985 124.357 121.300 0.121 0.000 2.736 163 W HA 0.369 5.028 4.660 -0.001 0.000 0.335 163 W C 0.286 176.873 176.519 0.113 0.000 1.059 163 W CA -0.787 56.645 57.345 0.145 0.000 1.226 163 W CB 1.658 31.209 29.460 0.152 0.000 1.416 163 W HN 0.761 nan 8.180 nan 0.000 0.505 164 T N -1.140 113.594 114.554 0.299 0.000 2.874 164 T HA 0.211 4.560 4.350 -0.001 0.000 0.281 164 T C -0.049 174.769 174.700 0.197 0.000 0.994 164 T CA -0.615 61.590 62.100 0.175 0.000 1.015 164 T CB 1.471 70.385 68.868 0.076 0.000 1.028 164 T HN 0.118 nan 8.240 nan 0.000 0.523 165 D N 0.659 121.124 120.400 0.108 0.000 2.358 165 D HA 0.137 4.776 4.640 -0.001 0.000 0.244 165 D C 0.406 176.665 176.300 -0.069 0.000 1.163 165 D CA -0.310 53.739 54.000 0.081 0.000 0.945 165 D CB 0.471 41.300 40.800 0.047 0.000 1.152 165 D HN 0.687 nan 8.370 nan 0.000 0.451 166 Q N 0.913 120.594 119.800 -0.198 0.000 2.310 166 Q HA -0.095 4.244 4.340 -0.001 0.000 0.315 166 Q C -0.152 175.664 176.000 -0.307 0.000 1.081 166 Q CA 0.314 55.764 55.803 -0.590 0.000 0.981 166 Q CB 0.521 28.998 28.738 -0.435 0.000 1.184 166 Q HN 0.337 nan 8.270 nan 0.000 0.389 167 D N 2.392 122.609 120.400 -0.305 0.000 2.425 167 D HA -0.034 4.605 4.640 -0.001 0.000 0.247 167 D C 0.183 176.415 176.300 -0.115 0.000 1.147 167 D CA 0.192 54.093 54.000 -0.165 0.000 0.879 167 D CB 1.265 41.978 40.800 -0.145 0.000 1.179 167 D HN 0.631 nan 8.370 nan 0.000 0.456 168 S N 2.893 118.549 115.700 -0.074 0.000 2.383 168 S HA -0.175 4.294 4.470 -0.001 0.000 0.229 168 S C 1.667 176.241 174.600 -0.043 0.000 1.030 168 S CA 1.250 59.421 58.200 -0.048 0.000 1.002 168 S CB 0.154 63.335 63.200 -0.031 0.000 0.829 168 S HN 0.611 nan 8.310 nan 0.000 0.467 169 K N 0.425 120.797 120.400 -0.046 0.000 2.287 169 K HA 0.100 4.419 4.320 -0.001 0.000 0.199 169 K C 0.853 177.426 176.600 -0.046 0.000 1.061 169 K CA 1.052 57.315 56.287 -0.039 0.000 0.976 169 K CB -0.161 32.319 32.500 -0.032 0.000 0.898 169 K HN 0.306 nan 8.250 nan 0.000 0.492 170 D N 0.347 120.713 120.400 -0.056 0.000 2.398 170 D HA 0.082 4.721 4.640 -0.001 0.000 0.210 170 D C -0.149 176.109 176.300 -0.070 0.000 1.094 170 D CA -0.109 53.858 54.000 -0.054 0.000 0.839 170 D CB 0.583 41.358 40.800 -0.042 0.000 0.963 170 D HN 0.018 nan 8.370 nan 0.000 0.506 171 S N -0.763 114.882 115.700 -0.092 0.000 3.476 171 S HA -0.182 4.287 4.470 -0.001 0.000 0.309 171 S C 0.607 175.146 174.600 -0.100 0.000 1.222 171 S CA 1.067 59.203 58.200 -0.108 0.000 0.922 171 S CB -2.505 60.644 63.200 -0.084 0.000 1.023 171 S HN 0.848 nan 8.310 nan 0.000 0.591 172 T N -1.428 113.049 114.554 -0.127 0.000 2.884 172 T HA 0.748 5.098 4.350 -0.001 0.000 0.277 172 T C -0.289 174.157 174.700 -0.424 0.000 0.976 172 T CA -0.556 61.494 62.100 -0.085 0.000 0.956 172 T CB 0.890 69.735 68.868 -0.039 0.000 1.113 172 T HN 0.171 nan 8.240 nan 0.000 0.554 173 Y N -0.976 119.123 120.300 -0.335 0.000 2.524 173 Y HA 0.674 5.223 4.550 -0.002 0.000 0.344 173 Y C 0.333 175.710 175.900 -0.872 0.000 1.012 173 Y CA -0.836 56.947 58.100 -0.528 0.000 1.068 173 Y CB 2.725 40.828 38.460 -0.593 0.000 1.249 173 Y HN 0.802 nan 8.280 nan 0.000 0.468 174 S N 2.545 118.088 115.700 -0.261 0.000 2.588 174 S HA 0.743 5.212 4.470 -0.001 0.000 0.275 174 S C -1.420 173.330 174.600 0.250 0.000 1.130 174 S CA -0.912 57.267 58.200 -0.035 0.000 0.855 174 S CB 2.164 65.370 63.200 0.010 0.000 1.116 174 S HN 0.658 nan 8.310 nan 0.000 0.472 175 M N 1.769 121.587 119.600 0.363 0.000 2.470 175 M HA 0.608 5.087 4.480 -0.001 0.000 0.285 175 M C -1.736 174.650 176.300 0.143 0.000 1.213 175 M CA -0.283 55.123 55.300 0.176 0.000 0.901 175 M CB 2.111 34.835 32.600 0.207 0.000 1.718 175 M HN 0.634 nan 8.290 nan 0.000 0.469 176 S N 1.772 117.458 115.700 -0.022 0.000 2.500 176 S HA 0.762 5.232 4.470 -0.001 0.000 0.301 176 S C -1.505 173.019 174.600 -0.127 0.000 1.092 176 S CA -0.413 57.800 58.200 0.022 0.000 1.030 176 S CB 1.872 65.132 63.200 0.101 0.000 1.031 176 S HN 0.723 nan 8.310 nan 0.000 0.483 177 S N 2.612 118.280 115.700 -0.053 0.000 2.614 177 S HA 0.695 5.164 4.470 -0.001 0.000 0.288 177 S C -1.267 173.442 174.600 0.181 0.000 1.137 177 S CA -0.384 57.857 58.200 0.068 0.000 0.992 177 S CB 1.415 64.740 63.200 0.209 0.000 1.026 177 S HN 0.727 nan 8.310 nan 0.000 0.486 178 T N 4.687 119.273 114.554 0.053 0.000 2.841 178 T HA 0.472 4.821 4.350 -0.001 0.000 0.285 178 T C -1.087 173.449 174.700 -0.273 0.000 0.991 178 T CA -0.407 61.647 62.100 -0.076 0.000 0.966 178 T CB 1.128 69.931 68.868 -0.109 0.000 0.962 178 T HN 0.536 nan 8.240 nan 0.000 0.438 179 L N 3.906 124.769 121.223 -0.599 0.000 2.272 179 L HA 0.642 4.982 4.340 -0.001 0.000 0.289 179 L C -0.338 176.278 176.870 -0.423 0.000 1.032 179 L CA 0.224 54.625 54.840 -0.732 0.000 0.810 179 L CB 1.077 42.257 42.059 -1.465 0.000 1.205 179 L HN 0.549 nan 8.230 nan 0.000 0.422 180 T N 6.206 120.596 114.554 -0.273 0.000 2.779 180 T HA 0.703 5.052 4.350 -0.001 0.000 0.280 180 T C -0.678 173.944 174.700 -0.130 0.000 0.987 180 T CA -0.251 61.738 62.100 -0.184 0.000 0.966 180 T CB 1.044 69.830 68.868 -0.136 0.000 0.933 180 T HN 0.350 nan 8.240 nan 0.000 0.442 181 L N 2.546 123.711 121.223 -0.097 0.000 2.327 181 L HA 0.625 4.964 4.340 -0.001 0.000 0.258 181 L C 0.851 177.718 176.870 -0.005 0.000 1.024 181 L CA -0.705 54.121 54.840 -0.022 0.000 0.825 181 L CB 2.042 44.132 42.059 0.053 0.000 1.386 181 L HN 0.774 nan 8.230 nan 0.000 0.417 182 T N -2.477 112.097 114.554 0.032 0.000 2.813 182 T HA 0.173 4.522 4.350 -0.001 0.000 0.297 182 T C 1.054 175.800 174.700 0.076 0.000 1.036 182 T CA -0.168 61.953 62.100 0.034 0.000 1.044 182 T CB 0.605 69.496 68.868 0.039 0.000 0.993 182 T HN 0.679 nan 8.240 nan 0.000 0.535 183 K N 0.625 121.062 120.400 0.061 0.000 2.063 183 K HA -0.195 4.124 4.320 -0.001 0.000 0.208 183 K C 1.431 178.125 176.600 0.156 0.000 1.048 183 K CA 1.927 58.281 56.287 0.112 0.000 0.928 183 K CB -0.324 32.216 32.500 0.066 0.000 0.713 183 K HN 0.653 nan 8.250 nan 0.000 0.442 184 D N 0.639 121.099 120.400 0.100 0.000 2.117 184 D HA -0.184 4.455 4.640 -0.001 0.000 0.197 184 D C 1.836 178.201 176.300 0.108 0.000 0.987 184 D CA 1.132 55.183 54.000 0.086 0.000 0.829 184 D CB -0.060 40.772 40.800 0.053 0.000 0.961 184 D HN 0.486 nan 8.370 nan 0.000 0.460 185 E N -0.216 120.064 120.200 0.133 0.000 2.047 185 E HA -0.216 4.133 4.350 -0.001 0.000 0.191 185 E C 2.131 178.888 176.600 0.261 0.000 0.987 185 E CA 0.526 57.031 56.400 0.175 0.000 0.799 185 E CB -0.176 29.620 29.700 0.161 0.000 0.752 185 E HN 0.221 nan 8.360 nan 0.000 0.449 186 Y N 1.825 122.218 120.300 0.155 0.000 2.139 186 Y HA -0.236 4.313 4.550 -0.001 0.000 0.282 186 Y C 1.547 177.582 175.900 0.225 0.000 1.179 186 Y CA 2.233 60.451 58.100 0.197 0.000 1.161 186 Y CB -0.046 38.435 38.460 0.036 0.000 0.970 186 Y HN 0.108 nan 8.280 nan 0.000 0.511 187 E N -0.476 119.747 120.200 0.038 0.000 2.502 187 E HA -0.040 4.309 4.350 -0.001 0.000 0.194 187 E C 1.665 178.219 176.600 -0.077 0.000 1.062 187 E CA 0.088 56.451 56.400 -0.061 0.000 0.867 187 E CB 0.007 29.726 29.700 0.032 0.000 0.888 187 E HN 0.513 nan 8.360 nan 0.000 0.510 188 R N 0.211 120.671 120.500 -0.068 0.000 2.317 188 R HA 0.124 4.463 4.340 -0.001 0.000 0.208 188 R C 0.308 176.287 176.300 -0.535 0.000 0.914 188 R CA 0.318 56.282 56.100 -0.227 0.000 1.060 188 R CB 0.392 30.566 30.300 -0.211 0.000 1.015 188 R HN 0.152 nan 8.270 nan 0.000 0.498 189 H N -1.138 117.886 119.070 -0.077 0.000 2.821 189 H HA 0.254 4.809 4.556 -0.002 0.000 0.373 189 H C 0.185 175.418 175.328 -0.158 0.000 1.165 189 H CA -0.710 55.248 56.048 -0.151 0.000 1.154 189 H CB 2.095 31.709 29.762 -0.247 0.000 1.765 189 H HN -0.108 nan 8.280 nan 0.000 0.549 190 N N 0.223 118.869 118.700 -0.089 0.000 2.511 190 N HA -0.073 4.667 4.740 -0.001 0.000 0.190 190 N C 0.355 175.790 175.510 -0.125 0.000 1.037 190 N CA 0.392 53.406 53.050 -0.061 0.000 0.895 190 N CB 0.674 39.132 38.487 -0.048 0.000 1.149 190 N HN 0.443 nan 8.380 nan 0.000 0.437 191 S N 0.153 115.672 115.700 -0.301 0.000 2.442 191 S HA 0.412 4.881 4.470 -0.001 0.000 0.297 191 S C -1.281 172.919 174.600 -0.667 0.000 1.131 191 S CA -0.564 57.424 58.200 -0.354 0.000 1.092 191 S CB 0.365 63.441 63.200 -0.206 0.000 0.998 191 S HN 0.109 nan 8.310 nan 0.000 0.478 192 Y N 2.079 122.080 120.300 -0.498 0.000 2.376 192 Y HA 0.511 5.060 4.550 -0.001 0.000 0.340 192 Y C 0.436 176.180 175.900 -0.260 0.000 0.965 192 Y CA -0.605 57.269 58.100 -0.378 0.000 1.078 192 Y CB 2.611 40.702 38.460 -0.616 0.000 1.193 192 Y HN 0.634 nan 8.280 nan 0.000 0.452 193 T N 2.548 117.134 114.554 0.053 0.000 2.881 193 T HA 0.326 4.675 4.350 -0.001 0.000 0.290 193 T C -1.416 173.178 174.700 -0.177 0.000 1.000 193 T CA -0.570 61.499 62.100 -0.053 0.000 0.978 193 T CB 1.063 69.884 68.868 -0.078 0.000 0.997 193 T HN 0.742 nan 8.240 nan 0.000 0.443 194 c N 4.185 122.567 118.600 -0.362 0.000 2.322 194 c HA 0.675 5.244 4.570 -0.001 0.000 0.324 194 c C -0.576 173.282 174.090 -0.387 0.000 1.284 194 c CA -0.371 55.529 56.329 -0.715 0.000 1.606 194 c CB -0.391 41.658 42.510 -0.768 0.000 2.251 194 c HN 0.926 nan 8.230 nan 0.000 0.502 195 E N 3.910 123.900 120.200 -0.350 0.000 2.224 195 E HA 0.626 4.975 4.350 -0.001 0.000 0.265 195 E C -0.892 175.600 176.600 -0.179 0.000 0.878 195 E CA -0.392 55.888 56.400 -0.201 0.000 0.759 195 E CB 2.045 31.664 29.700 -0.135 0.000 1.164 195 E HN 0.830 nan 8.360 nan 0.000 0.414 196 A N 2.313 125.050 122.820 -0.137 0.000 2.342 196 A HA 0.614 4.933 4.320 -0.001 0.000 0.323 196 A C -0.430 177.111 177.584 -0.071 0.000 1.125 196 A CA -0.611 51.354 52.037 -0.119 0.000 0.785 196 A CB 1.405 20.316 19.000 -0.148 0.000 1.221 196 A HN 0.460 nan 8.150 nan 0.000 0.463 197 T N 2.976 117.498 114.554 -0.053 0.000 2.771 197 T HA 0.561 4.911 4.350 -0.001 0.000 0.281 197 T C -0.600 174.110 174.700 0.017 0.000 0.982 197 T CA -0.038 62.050 62.100 -0.020 0.000 0.978 197 T CB 0.234 69.087 68.868 -0.025 0.000 0.930 197 T HN 0.698 nan 8.240 nan 0.000 0.447 198 H N 1.984 120.999 119.070 -0.091 0.000 3.012 198 H HA 0.254 4.810 4.556 -0.001 0.000 0.367 198 H C 0.661 175.963 175.328 -0.043 0.000 1.211 198 H CA -0.730 55.260 56.048 -0.097 0.000 1.139 198 H CB 1.891 31.569 29.762 -0.140 0.000 1.838 198 H HN 0.640 nan 8.280 nan 0.000 0.550 199 K N 0.550 120.615 120.400 -0.558 0.000 2.360 199 K HA -0.083 4.236 4.320 -0.001 0.000 0.201 199 K C 0.976 177.504 176.600 -0.120 0.000 1.046 199 K CA 1.917 58.034 56.287 -0.284 0.000 0.945 199 K CB -0.127 32.195 32.500 -0.297 0.000 0.750 199 K HN 0.482 nan 8.250 nan 0.000 0.464 200 T N -1.933 112.633 114.554 0.019 0.000 3.113 200 T HA -0.014 4.335 4.350 -0.001 0.000 0.263 200 T C 0.714 175.478 174.700 0.107 0.000 1.143 200 T CA 0.240 62.434 62.100 0.156 0.000 1.090 200 T CB 0.036 69.097 68.868 0.320 0.000 0.922 200 T HN 0.182 nan 8.240 nan 0.000 0.521 201 S N -0.544 115.201 115.700 0.074 0.000 2.540 201 S HA 0.463 4.932 4.470 -0.001 0.000 0.275 201 S C 0.654 175.265 174.600 0.018 0.000 1.123 201 S CA -0.356 57.872 58.200 0.046 0.000 0.907 201 S CB 1.927 65.158 63.200 0.052 0.000 1.081 201 S HN 0.150 nan 8.310 nan 0.000 0.476 202 T N 2.149 116.710 114.554 0.011 0.000 3.081 202 T HA 0.253 4.603 4.350 -0.001 0.000 0.255 202 T C 0.538 175.237 174.700 -0.002 0.000 1.113 202 T CA 0.947 63.048 62.100 0.001 0.000 1.082 202 T CB -0.428 68.441 68.868 0.002 0.000 0.939 202 T HN 0.776 nan 8.240 nan 0.000 0.506 203 S N 1.056 116.756 115.700 0.000 0.000 2.634 203 S HA 0.773 5.242 4.470 -0.001 0.000 0.296 203 S C -3.204 171.391 174.600 -0.008 0.000 1.104 203 S CA -1.658 56.539 58.200 -0.006 0.000 0.920 203 S CB 1.636 64.833 63.200 -0.006 0.000 1.111 203 S HN 0.009 nan 8.310 nan 0.000 0.493 204 P HA 0.353 nan 4.420 nan 0.000 0.271 204 P C -0.984 176.297 177.300 -0.030 0.000 1.216 204 P CA -0.336 62.747 63.100 -0.028 0.000 0.776 204 P CB 0.042 31.718 31.700 -0.040 0.000 0.881 205 I N 2.873 123.420 120.570 -0.038 0.000 2.322 205 I HA 0.177 4.346 4.170 -0.001 0.000 0.292 205 I C 0.429 176.509 176.117 -0.063 0.000 1.060 205 I CA -0.102 61.174 61.300 -0.039 0.000 1.309 205 I CB 0.695 38.673 38.000 -0.037 0.000 1.415 205 I HN 0.062 nan 8.210 nan 0.000 0.492 206 V N 7.107 126.987 119.914 -0.055 0.000 2.540 206 V HA 0.673 4.792 4.120 -0.001 0.000 0.302 206 V C -0.841 175.217 176.094 -0.059 0.000 1.035 206 V CA -0.454 61.802 62.300 -0.073 0.000 0.873 206 V CB 1.669 33.451 31.823 -0.069 0.000 0.992 206 V HN 0.538 nan 8.190 nan 0.000 0.428 207 K N 4.388 124.741 120.400 -0.079 0.000 2.397 207 K HA 0.746 5.065 4.320 -0.001 0.000 0.253 207 K C -0.632 175.949 176.600 -0.032 0.000 0.932 207 K CA -0.219 56.038 56.287 -0.049 0.000 0.795 207 K CB 1.879 34.346 32.500 -0.055 0.000 1.159 207 K HN 1.100 nan 8.250 nan 0.000 0.424 208 S N 1.504 117.217 115.700 0.021 0.000 2.638 208 S HA 0.859 5.328 4.470 -0.001 0.000 0.274 208 S C -1.052 173.645 174.600 0.162 0.000 1.157 208 S CA -0.828 57.391 58.200 0.031 0.000 0.826 208 S CB 1.251 64.425 63.200 -0.044 0.000 1.139 208 S HN 0.449 nan 8.310 nan 0.000 0.474 209 F N -0.832 119.180 119.950 0.102 0.000 2.662 209 F HA 0.726 5.253 4.527 -0.000 0.000 0.312 209 F C -1.306 174.583 175.800 0.147 0.000 1.113 209 F CA -1.127 56.935 58.000 0.103 0.000 0.951 209 F CB 0.983 40.045 39.000 0.104 0.000 1.344 209 F HN 0.652 nan 8.300 nan 0.000 0.462 210 N N 1.164 120.047 118.700 0.305 0.000 2.392 210 N HA 0.359 5.098 4.740 -0.001 0.000 0.283 210 N C 0.485 176.226 175.510 0.385 0.000 1.003 210 N CA -0.967 52.206 53.050 0.205 0.000 0.892 210 N CB 2.295 40.847 38.487 0.109 0.000 1.193 210 N HN 0.711 nan 8.380 nan 0.000 0.487 211 R N 1.976 122.693 120.500 0.362 0.000 2.119 211 R HA -0.205 4.134 4.340 -0.001 0.000 0.246 211 R C 1.038 177.467 176.300 0.216 0.000 1.146 211 R CA 1.767 58.085 56.100 0.364 0.000 0.962 211 R CB 0.079 30.492 30.300 0.187 0.000 0.863 211 R HN 0.609 nan 8.270 nan 0.000 0.442 212 N N -0.226 118.554 118.700 0.134 0.000 2.646 212 N HA -0.047 4.692 4.740 -0.001 0.000 0.214 212 N C -0.567 174.993 175.510 0.082 0.000 1.042 212 N CA 0.192 53.299 53.050 0.095 0.000 0.925 212 N CB 0.459 38.982 38.487 0.060 0.000 1.383 212 N HN 0.095 nan 8.380 nan 0.000 0.439 213 E N 1.811 122.054 120.200 0.071 0.000 1.909 213 E HA 0.029 4.378 4.350 -0.001 0.000 0.253 213 E C 0.376 177.018 176.600 0.071 0.000 1.268 213 E CA -0.181 56.254 56.400 0.058 0.000 0.999 213 E CB -0.436 29.292 29.700 0.045 0.000 1.072 213 E HN 0.295 nan 8.360 nan 0.000 0.428 214 C N 0.000 119.339 119.300 0.064 0.000 2.653 214 C HA 0.000 4.459 4.460 -0.001 0.000 0.325 214 C CA 0.000 59.057 59.018 0.065 0.000 1.963 214 C CB 0.000 27.779 27.740 0.065 0.000 2.134 214 C HN 0.000 nan 8.230 nan 0.000 0.568