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 2orb_1_L DATA FIRST_RESID 1 DATA SEQUENCE DIVLTQSPAS LAVSLGQRAT IScRASDXXX SFMNWFQQKP GQPPKLLIYA DATA SEQUENCE ISNRGSGVPA RFSGSGSGTD FSLNIHPVEE DDPAMYFcQQ TKEVPWTFGG DATA SEQUENCE GTKLEIKRAD AAPTVSIFPP SSEQLTSGGA SVVcFLNNFY PKDINVKWKI DATA SEQUENCE DGSERQNGVL NSWTDQDSKD STYSMSSTLT LTKDEYERHN SYTcEATHKT DATA SEQUENCE STSPIVKSFN RN 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 0.000 176.312 176.300 0.020 0.000 2.045 1 D CA 0.000 54.006 54.000 0.010 0.000 0.868 1 D CB 0.000 40.806 40.800 0.011 0.000 0.688 2 I N 0.785 121.369 120.570 0.024 0.000 2.813 2 I HA 0.119 4.289 4.170 0.000 0.000 0.287 2 I C 0.358 176.496 176.117 0.035 0.000 1.196 2 I CA -0.057 61.260 61.300 0.029 0.000 1.421 2 I CB 0.824 38.841 38.000 0.028 0.000 1.365 2 I HN 0.036 nan 8.210 nan 0.000 0.591 3 V N 6.892 126.830 119.914 0.041 0.000 2.531 3 V HA 0.403 4.523 4.120 0.000 0.000 0.301 3 V C -0.083 176.044 176.094 0.055 0.000 1.034 3 V CA -0.586 61.744 62.300 0.050 0.000 0.865 3 V CB 1.860 33.712 31.823 0.049 0.000 0.995 3 V HN 0.429 nan 8.190 nan 0.000 0.424 4 L N 3.944 125.204 121.223 0.062 0.000 2.309 4 L HA 0.697 5.037 4.340 0.000 0.000 0.282 4 L C -0.093 176.830 176.870 0.087 0.000 1.036 4 L CA -0.242 54.636 54.840 0.064 0.000 0.806 4 L CB 2.076 44.159 42.059 0.040 0.000 1.220 4 L HN 0.571 nan 8.230 nan 0.000 0.429 5 T N 2.173 116.782 114.554 0.092 0.000 2.890 5 T HA 0.366 4.716 4.350 0.000 0.000 0.295 5 T C -0.557 174.217 174.700 0.124 0.000 0.993 5 T CA -0.697 61.464 62.100 0.101 0.000 0.979 5 T CB 1.552 70.471 68.868 0.085 0.000 0.967 5 T HN 0.469 nan 8.240 nan 0.000 0.441 6 Q N 1.660 121.543 119.800 0.138 0.000 2.226 6 Q HA 0.783 5.123 4.340 0.000 0.000 0.256 6 Q C -0.366 175.716 176.000 0.138 0.000 0.962 6 Q CA -1.023 54.886 55.803 0.177 0.000 0.887 6 Q CB 1.887 30.752 28.738 0.211 0.000 1.282 6 Q HN 0.753 nan 8.270 nan 0.000 0.449 7 S N 0.248 116.034 115.700 0.143 0.000 2.535 7 S HA 0.630 5.100 4.470 0.000 0.000 0.272 7 S C -2.896 171.756 174.600 0.086 0.000 1.149 7 S CA -1.217 57.041 58.200 0.097 0.000 0.888 7 S CB 2.133 65.381 63.200 0.080 0.000 1.110 7 S HN 0.379 nan 8.310 nan 0.000 0.463 8 P HA 0.452 nan 4.420 nan 0.000 0.282 8 P C 0.883 178.214 177.300 0.052 0.000 1.287 8 P CA -0.386 62.744 63.100 0.050 0.000 0.792 8 P CB 0.734 32.455 31.700 0.034 0.000 1.163 9 A N 0.630 123.474 122.820 0.041 0.000 1.873 9 A HA -0.003 4.317 4.320 0.000 0.000 0.215 9 A C 1.198 178.800 177.584 0.029 0.000 1.186 9 A CA 1.810 53.867 52.037 0.033 0.000 0.616 9 A CB -1.168 17.847 19.000 0.025 0.000 0.823 9 A HN 0.714 nan 8.150 nan 0.000 0.442 10 S N -1.753 113.965 115.700 0.030 0.000 2.542 10 S HA 0.689 5.159 4.470 0.000 0.000 0.293 10 S C -1.111 173.513 174.600 0.040 0.000 1.089 10 S CA -0.688 57.534 58.200 0.037 0.000 0.961 10 S CB 1.782 65.000 63.200 0.029 0.000 1.062 10 S HN 0.789 nan 8.310 nan 0.000 0.483 11 L N 1.797 123.051 121.223 0.052 0.000 2.482 11 L HA 0.811 5.151 4.340 0.000 0.000 0.269 11 L C -0.752 176.151 176.870 0.055 0.000 0.967 11 L CA -0.457 54.407 54.840 0.040 0.000 0.851 11 L CB 1.390 43.460 42.059 0.019 0.000 1.242 11 L HN 1.067 nan 8.230 nan 0.000 0.404 12 A N 5.016 127.870 122.820 0.056 0.000 2.258 12 A HA 0.819 5.139 4.320 0.000 0.000 0.316 12 A C -1.181 176.434 177.584 0.051 0.000 1.279 12 A CA -0.448 51.636 52.037 0.078 0.000 0.876 12 A CB 1.048 20.110 19.000 0.103 0.000 1.170 12 A HN 0.553 nan 8.150 nan 0.000 0.520 13 V N 2.324 122.261 119.914 0.039 0.000 2.709 13 V HA 0.357 4.477 4.120 0.000 0.000 0.308 13 V C 0.416 176.507 176.094 -0.005 0.000 1.062 13 V CA -0.564 61.741 62.300 0.008 0.000 0.901 13 V CB 2.314 34.125 31.823 -0.021 0.000 1.003 13 V HN 0.968 nan 8.190 nan 0.000 0.425 14 S N 4.200 119.891 115.700 -0.015 0.000 2.579 14 S HA 0.288 4.758 4.470 0.000 0.000 0.275 14 S C -0.081 174.482 174.600 -0.061 0.000 1.345 14 S CA -0.370 57.810 58.200 -0.034 0.000 1.031 14 S CB 0.480 63.661 63.200 -0.030 0.000 0.892 14 S HN 0.563 nan 8.310 nan 0.000 0.529 15 L N 2.415 123.596 121.223 -0.071 0.000 2.525 15 L HA 0.256 4.596 4.340 0.000 0.000 0.278 15 L C 1.479 178.283 176.870 -0.110 0.000 1.218 15 L CA 1.951 56.738 54.840 -0.089 0.000 0.878 15 L CB -0.431 41.579 42.059 -0.082 0.000 1.127 15 L HN 1.057 nan 8.230 nan 0.000 0.492 16 G N 3.509 112.217 108.800 -0.153 0.000 2.358 16 G HA2 -0.262 3.698 3.960 0.000 0.000 0.224 16 G HA3 -0.262 3.698 3.960 0.000 0.000 0.224 16 G C 0.600 175.318 174.900 -0.302 0.000 1.073 16 G CA 0.303 45.274 45.100 -0.215 0.000 0.635 16 G HN 0.630 nan 8.290 nan 0.000 0.509 17 Q N 0.269 119.955 119.800 -0.191 0.000 3.159 17 Q HA 0.291 4.631 4.340 0.000 0.000 0.197 17 Q C 0.825 176.733 176.000 -0.154 0.000 1.171 17 Q CA 0.426 56.145 55.803 -0.140 0.000 1.232 17 Q CB 0.286 28.985 28.738 -0.065 0.000 1.363 17 Q HN 0.574 nan 8.270 nan 0.000 0.699 18 R N -0.480 120.036 120.500 0.027 0.000 2.445 18 R HA 0.564 4.904 4.340 0.000 0.000 0.308 18 R C -1.677 174.607 176.300 -0.028 0.000 0.961 18 R CA -0.304 55.857 56.100 0.101 0.000 0.862 18 R CB 1.252 31.661 30.300 0.182 0.000 1.144 18 R HN 0.571 nan 8.270 nan 0.000 0.447 19 A N 3.182 125.949 122.820 -0.087 0.000 2.288 19 A HA 0.482 4.802 4.320 0.000 0.000 0.320 19 A C -0.876 176.613 177.584 -0.157 0.000 1.217 19 A CA -0.486 51.470 52.037 -0.134 0.000 0.840 19 A CB 1.490 20.371 19.000 -0.198 0.000 1.179 19 A HN 0.718 nan 8.150 nan 0.000 0.504 20 T N 3.537 118.012 114.554 -0.132 0.000 2.847 20 T HA 0.538 4.888 4.350 0.000 0.000 0.291 20 T C -0.523 174.100 174.700 -0.128 0.000 0.998 20 T CA 0.045 62.065 62.100 -0.135 0.000 0.967 20 T CB 0.320 69.140 68.868 -0.080 0.000 0.954 20 T HN 0.487 nan 8.240 nan 0.000 0.441 21 I N 2.300 122.752 120.570 -0.195 0.000 2.509 21 I HA 0.481 4.651 4.170 0.000 0.000 0.293 21 I C 0.083 176.191 176.117 -0.015 0.000 1.020 21 I CA -0.655 60.572 61.300 -0.122 0.000 1.088 21 I CB 2.126 40.004 38.000 -0.204 0.000 1.267 21 I HN 0.506 nan 8.210 nan 0.000 0.430 22 S N 3.887 119.680 115.700 0.155 0.000 2.578 22 S HA 0.587 5.057 4.470 0.000 0.000 0.301 22 S C -1.100 173.747 174.600 0.411 0.000 1.091 22 S CA -0.602 57.767 58.200 0.281 0.000 1.032 22 S CB 2.150 65.447 63.200 0.162 0.000 1.064 22 S HN 0.729 nan 8.310 nan 0.000 0.508 23 c N 2.737 121.596 118.600 0.432 0.000 2.608 23 c HA 0.712 5.282 4.570 0.000 0.000 0.325 23 c C -0.807 173.425 174.090 0.237 0.000 1.147 23 c CA -0.593 55.910 56.329 0.290 0.000 1.359 23 c CB 0.778 43.369 42.510 0.135 0.000 1.912 23 c HN 1.035 nan 8.230 nan 0.000 0.466 24 R N 4.217 124.814 120.500 0.163 0.000 2.437 24 R HA 0.737 5.077 4.340 0.000 0.000 0.310 24 R C -0.508 175.864 176.300 0.120 0.000 0.955 24 R CA -0.153 56.031 56.100 0.139 0.000 0.851 24 R CB 1.619 31.978 30.300 0.098 0.000 1.161 24 R HN 0.941 nan 8.270 nan 0.000 0.446 25 A N 2.230 125.134 122.820 0.140 0.000 2.301 25 A HA 0.230 4.551 4.320 0.000 0.000 0.312 25 A C 0.859 178.494 177.584 0.085 0.000 1.182 25 A CA -0.436 51.668 52.037 0.112 0.000 0.826 25 A CB 1.064 20.154 19.000 0.149 0.000 1.134 25 A HN 0.926 nan 8.150 nan 0.000 0.501 26 S N 1.197 116.936 115.700 0.065 0.000 2.603 26 S HA 0.188 4.659 4.470 0.000 0.000 0.229 26 S C 0.177 174.806 174.600 0.049 0.000 0.972 26 S CA 0.663 58.894 58.200 0.052 0.000 0.935 26 S CB -0.827 62.399 63.200 0.044 0.000 0.769 26 S HN 0.847 nan 8.310 nan 0.000 0.536 32 F N 2.432 122.315 119.950 -0.112 0.000 2.659 32 F HA 0.539 5.066 4.527 0.000 0.000 0.360 32 F C 0.310 175.935 175.800 -0.291 0.000 1.218 32 F CA -0.298 57.596 58.000 -0.178 0.000 1.317 32 F CB 0.022 38.929 39.000 -0.156 0.000 1.697 32 F HN 0.338 nan 8.300 nan 0.000 0.637 33 M N 2.907 122.323 119.600 -0.307 0.000 2.259 33 M HA 0.461 4.941 4.480 0.000 0.000 0.304 33 M C -1.438 174.624 176.300 -0.398 0.000 1.019 33 M CA -0.546 54.452 55.300 -0.503 0.000 0.922 33 M CB 1.022 32.993 32.600 -1.047 0.000 1.600 33 M HN 0.116 nan 8.290 nan 0.000 0.433 34 N N 3.191 121.652 118.700 -0.399 0.000 2.321 34 N HA 0.547 5.287 4.740 0.000 0.000 0.290 34 N C -1.924 173.338 175.510 -0.413 0.000 1.212 34 N CA -0.305 52.554 53.050 -0.318 0.000 0.767 34 N CB 1.607 39.918 38.487 -0.294 0.000 1.494 34 N HN 0.680 nan 8.380 nan 0.000 0.479 35 W N 0.402 121.555 121.300 -0.245 0.000 2.819 35 W HA 0.581 5.242 4.660 0.000 0.000 0.337 35 W C -0.857 175.519 176.519 -0.237 0.000 1.077 35 W CA -0.522 56.783 57.345 -0.066 0.000 1.226 35 W CB 1.176 30.651 29.460 0.025 0.000 1.419 35 W HN 0.301 nan 8.180 nan 0.000 0.502 36 F N 1.471 121.708 119.950 0.478 0.000 2.546 36 F HA 0.401 4.928 4.527 0.000 0.000 0.320 36 F C 0.040 176.042 175.800 0.337 0.000 1.076 36 F CA -1.162 57.037 58.000 0.332 0.000 0.928 36 F CB 2.145 41.306 39.000 0.268 0.000 1.189 36 F HN 0.145 nan 8.300 nan 0.000 0.465 37 Q N 2.922 122.920 119.800 0.330 0.000 2.331 37 Q HA 0.355 4.695 4.340 0.000 0.000 0.267 37 Q C -1.439 174.567 176.000 0.010 0.000 1.006 37 Q CA -0.695 55.111 55.803 0.005 0.000 0.818 37 Q CB 1.841 30.549 28.738 -0.050 0.000 1.276 37 Q HN 0.768 nan 8.270 nan 0.000 0.450 38 Q N 4.074 123.840 119.800 -0.058 0.000 2.320 38 Q HA 0.353 4.694 4.340 0.000 0.000 0.268 38 Q C -1.458 174.516 176.000 -0.043 0.000 1.023 38 Q CA -0.518 55.294 55.803 0.015 0.000 0.744 38 Q CB 1.324 30.148 28.738 0.142 0.000 1.246 38 Q HN 0.500 nan 8.270 nan 0.000 0.462 39 K N 4.220 124.600 120.400 -0.033 0.000 2.118 39 K HA 0.455 4.775 4.320 0.000 0.000 0.267 39 K C -2.332 174.266 176.600 -0.003 0.000 0.991 39 K CA -1.928 54.345 56.287 -0.024 0.000 0.916 39 K CB 0.961 33.453 32.500 -0.014 0.000 1.041 39 K HN 0.493 nan 8.250 nan 0.000 0.455 40 P HA -0.167 nan 4.420 nan 0.000 0.264 40 P C 0.561 177.863 177.300 0.004 0.000 1.179 40 P CA 0.961 64.067 63.100 0.011 0.000 0.763 40 P CB 0.405 32.114 31.700 0.015 0.000 0.806 41 G N 1.640 110.442 108.800 0.004 0.000 2.196 41 G HA2 -0.263 3.697 3.960 0.000 0.000 0.268 41 G HA3 -0.263 3.697 3.960 0.000 0.000 0.268 41 G C 0.082 174.978 174.900 -0.007 0.000 0.975 41 G CA 0.263 45.361 45.100 -0.002 0.000 0.648 41 G HN 0.669 nan 8.290 nan 0.000 0.538 42 Q N 0.275 120.071 119.800 -0.007 0.000 2.351 42 Q HA 0.569 4.909 4.340 0.000 0.000 0.273 42 Q C -2.439 173.548 176.000 -0.021 0.000 1.077 42 Q CA -1.974 53.822 55.803 -0.011 0.000 0.843 42 Q CB 2.741 31.476 28.738 -0.005 0.000 1.367 42 Q HN 0.269 nan 8.270 nan 0.000 0.449 43 P HA 0.247 nan 4.420 nan 0.000 0.278 43 P C -2.618 174.657 177.300 -0.041 0.000 1.258 43 P CA -1.524 61.544 63.100 -0.053 0.000 0.811 43 P CB 0.211 31.882 31.700 -0.048 0.000 1.063 44 P HA 0.098 nan 4.420 nan 0.000 0.268 44 P C -0.357 176.994 177.300 0.085 0.000 1.208 44 P CA 0.354 63.436 63.100 -0.031 0.000 0.777 44 P CB 0.762 32.323 31.700 -0.232 0.000 0.875 45 K N 2.200 122.726 120.400 0.210 0.000 2.371 45 K HA 0.317 4.637 4.320 0.000 0.000 0.251 45 K C -0.918 175.897 176.600 0.358 0.000 0.934 45 K CA -1.120 55.301 56.287 0.224 0.000 0.798 45 K CB 1.501 34.056 32.500 0.093 0.000 1.204 45 K HN 0.282 nan 8.250 nan 0.000 0.427 46 L N 5.765 127.156 121.223 0.279 0.000 2.433 46 L HA 0.097 4.438 4.340 0.000 0.000 0.275 46 L C 0.444 177.269 176.870 -0.076 0.000 1.128 46 L CA 0.535 55.368 54.840 -0.011 0.000 0.875 46 L CB 0.158 42.221 42.059 0.007 0.000 1.171 46 L HN 0.828 nan 8.230 nan 0.000 0.463 47 L N 4.842 125.976 121.223 -0.149 0.000 2.296 47 L HA 0.260 4.600 4.340 0.000 0.000 0.193 47 L C 0.067 176.889 176.870 -0.080 0.000 1.123 47 L CA 0.222 54.990 54.840 -0.120 0.000 0.805 47 L CB 0.225 42.243 42.059 -0.069 0.000 1.004 47 L HN 0.461 nan 8.230 nan 0.000 0.478 48 I N -0.631 119.912 120.570 -0.046 0.000 2.608 48 I HA 0.262 4.432 4.170 0.000 0.000 0.295 48 I C -1.000 175.091 176.117 -0.043 0.000 1.049 48 I CA -0.619 60.657 61.300 -0.040 0.000 1.063 48 I CB 1.570 39.605 38.000 0.059 0.000 1.248 48 I HN 0.062 nan 8.210 nan 0.000 0.424 49 Y N 2.257 122.489 120.300 -0.114 0.000 2.536 49 Y HA 0.766 5.316 4.550 0.000 0.000 0.347 49 Y C 0.503 176.316 175.900 -0.145 0.000 1.000 49 Y CA -1.333 56.668 58.100 -0.165 0.000 1.051 49 Y CB 1.488 39.848 38.460 -0.166 0.000 1.259 49 Y HN 0.803 nan 8.280 nan 0.000 0.468 50 A N 3.074 125.885 122.820 -0.015 0.000 2.832 50 A HA -0.281 4.040 4.320 0.000 0.000 0.280 50 A C 1.122 178.615 177.584 -0.152 0.000 1.464 50 A CA 1.191 53.153 52.037 -0.126 0.000 0.804 50 A CB -2.413 16.558 19.000 -0.048 0.000 1.020 50 A HN 2.105 nan 8.150 nan 0.000 0.563 51 I N -3.111 117.372 120.570 -0.145 0.000 3.627 51 I HA -0.421 3.749 4.170 0.000 0.000 0.182 51 I C 1.398 177.524 176.117 0.015 0.000 0.381 51 I CA 3.331 64.607 61.300 -0.039 0.000 1.262 51 I CB -1.343 36.646 38.000 -0.019 0.000 1.076 51 I HN 1.791 nan 8.210 nan 0.000 0.265 52 S N -1.688 113.953 115.700 -0.099 0.000 2.651 52 S HA 0.344 4.814 4.470 0.000 0.000 0.259 52 S C 0.425 174.894 174.600 -0.218 0.000 1.073 52 S CA -0.088 58.050 58.200 -0.102 0.000 1.090 52 S CB -0.014 63.147 63.200 -0.065 0.000 1.042 52 S HN 0.413 nan 8.310 nan 0.000 0.581 53 N N 3.072 121.500 118.700 -0.454 0.000 2.422 53 N HA 0.294 5.035 4.740 0.000 0.000 0.264 53 N C -0.592 174.555 175.510 -0.605 0.000 1.063 53 N CA -0.097 52.542 53.050 -0.685 0.000 0.959 53 N CB 0.830 38.473 38.487 -1.406 0.000 1.087 53 N HN 0.391 nan 8.380 nan 0.000 0.483 54 R N 0.516 120.852 120.500 -0.272 0.000 2.543 54 R HA 0.230 4.570 4.340 0.000 0.000 0.277 54 R C 0.971 177.260 176.300 -0.019 0.000 1.074 54 R CA -0.428 55.604 56.100 -0.112 0.000 1.076 54 R CB 0.554 30.838 30.300 -0.026 0.000 0.993 54 R HN 0.500 nan 8.270 nan 0.000 0.459 55 G N 0.798 109.624 108.800 0.044 0.000 2.441 55 G HA2 0.015 3.975 3.960 0.000 0.000 0.243 55 G HA3 0.015 3.975 3.960 0.000 0.000 0.243 55 G C 0.017 174.966 174.900 0.082 0.000 1.281 55 G CA -0.584 44.593 45.100 0.128 0.000 0.854 55 G HN 0.639 nan 8.290 nan 0.000 0.560 56 S N 1.039 116.796 115.700 0.096 0.000 2.714 56 S HA 0.389 4.859 4.470 0.000 0.000 0.318 56 S C 1.427 176.050 174.600 0.039 0.000 1.219 56 S CA 0.202 58.438 58.200 0.061 0.000 1.175 56 S CB 0.314 63.543 63.200 0.049 0.000 0.961 56 S HN 2.236 nan 8.310 nan 0.000 0.518 57 G N 1.737 110.558 108.800 0.035 0.000 2.255 57 G HA2 -0.200 3.760 3.960 0.000 0.000 0.196 57 G HA3 -0.200 3.760 3.960 0.000 0.000 0.196 57 G C -0.041 174.875 174.900 0.027 0.000 0.998 57 G CA -0.295 44.822 45.100 0.028 0.000 0.656 57 G HN 1.019 nan 8.290 nan 0.000 0.490 58 V N 4.095 124.021 119.914 0.019 0.000 2.555 58 V HA 0.450 4.570 4.120 0.000 0.000 0.286 58 V C -0.817 175.330 176.094 0.088 0.000 1.044 58 V CA -0.895 61.409 62.300 0.007 0.000 1.026 58 V CB 1.160 32.954 31.823 -0.047 0.000 0.981 58 V HN 0.329 nan 8.190 nan 0.000 0.480 59 P HA 0.203 nan 4.420 nan 0.000 0.274 59 P C 0.444 177.877 177.300 0.222 0.000 1.237 59 P CA -0.334 62.883 63.100 0.195 0.000 0.793 59 P CB 1.192 33.027 31.700 0.226 0.000 0.977 60 A N 2.516 125.405 122.820 0.114 0.000 2.076 60 A HA -0.204 4.116 4.320 0.000 0.000 0.220 60 A C 2.176 179.784 177.584 0.040 0.000 1.160 60 A CA 1.183 53.262 52.037 0.071 0.000 0.653 60 A CB -0.932 18.086 19.000 0.030 0.000 0.801 60 A HN 0.538 nan 8.150 nan 0.000 0.455 61 R N -1.403 119.092 120.500 -0.009 0.000 2.185 61 R HA -0.133 4.207 4.340 0.000 0.000 0.247 61 R C -0.365 175.690 176.300 -0.409 0.000 1.159 61 R CA 1.031 56.979 56.100 -0.253 0.000 0.988 61 R CB -0.384 29.646 30.300 -0.449 0.000 0.871 61 R HN 0.532 nan 8.270 nan 0.000 0.458 62 F N -0.372 119.560 119.950 -0.031 0.000 2.432 62 F HA 0.438 4.965 4.527 0.000 0.000 0.329 62 F C 0.399 176.154 175.800 -0.075 0.000 1.076 62 F CA -0.816 57.146 58.000 -0.063 0.000 1.018 62 F CB 1.783 40.753 39.000 -0.050 0.000 1.201 62 F HN -0.138 nan 8.300 nan 0.000 0.489 63 S N -0.153 115.591 115.700 0.074 0.000 2.580 63 S HA 0.768 5.238 4.470 0.000 0.000 0.281 63 S C -1.042 173.525 174.600 -0.055 0.000 1.129 63 S CA -0.777 57.422 58.200 -0.001 0.000 0.862 63 S CB 1.159 64.344 63.200 -0.026 0.000 1.090 63 S HN 1.114 nan 8.310 nan 0.000 0.451 64 G N 0.387 109.168 108.800 -0.031 0.000 2.533 64 G HA2 0.857 4.817 3.960 0.000 0.000 0.304 64 G HA3 0.857 4.817 3.960 0.000 0.000 0.304 64 G C -0.577 174.364 174.900 0.069 0.000 1.263 64 G CA -0.307 44.792 45.100 -0.002 0.000 0.964 64 G HN 1.789 nan 8.290 nan 0.000 0.479 65 S N -1.248 114.537 115.700 0.141 0.000 2.790 65 S HA 0.958 5.428 4.470 0.000 0.000 0.292 65 S C 0.183 174.924 174.600 0.236 0.000 1.197 65 S CA 0.235 58.522 58.200 0.145 0.000 0.851 65 S CB 1.416 64.647 63.200 0.051 0.000 1.217 65 S HN 2.665 nan 8.310 nan 0.000 0.526 66 G N -0.095 108.770 108.800 0.108 0.000 2.466 66 G HA2 0.451 4.411 3.960 0.000 0.000 0.316 66 G HA3 0.451 4.411 3.960 0.000 0.000 0.316 66 G C -0.412 174.392 174.900 -0.160 0.000 1.270 66 G CA 0.269 45.328 45.100 -0.069 0.000 0.982 66 G HN 2.641 nan 8.290 nan 0.000 0.506 67 S N -2.245 113.068 115.700 -0.646 0.000 2.710 67 S HA 0.788 5.258 4.470 0.000 0.000 0.274 67 S C 1.115 175.386 174.600 -0.549 0.000 1.029 67 S CA 0.669 58.601 58.200 -0.447 0.000 0.864 67 S CB 0.953 64.098 63.200 -0.092 0.000 1.103 67 S HN 3.333 nan 8.310 nan 0.000 0.460 68 G N 1.617 110.293 108.800 -0.207 0.000 2.652 68 G HA2 -0.288 3.672 3.960 0.000 0.000 0.278 68 G HA3 -0.288 3.672 3.960 0.000 0.000 0.278 68 G C 0.990 175.850 174.900 -0.067 0.000 1.263 68 G CA 1.490 46.527 45.100 -0.104 0.000 0.966 68 G HN 2.222 nan 8.290 nan 0.000 0.544 69 T N -0.796 113.681 114.554 -0.127 0.000 2.925 69 T HA 0.381 4.732 4.350 0.000 0.000 0.245 69 T C 0.767 175.474 174.700 0.012 0.000 1.025 69 T CA 1.617 63.719 62.100 0.003 0.000 1.149 69 T CB -0.207 68.666 68.868 0.009 0.000 0.866 69 T HN 1.161 nan 8.240 nan 0.000 0.437 70 D N 0.369 120.660 120.400 -0.181 0.000 2.252 70 D HA 0.579 5.219 4.640 0.000 0.000 0.245 70 D C -0.926 175.180 176.300 -0.324 0.000 1.009 70 D CA -0.926 53.047 54.000 -0.045 0.000 0.870 70 D CB 0.879 41.700 40.800 0.035 0.000 1.251 70 D HN 0.265 nan 8.370 nan 0.000 0.460 71 F N -0.236 119.806 119.950 0.154 0.000 2.764 71 F HA 0.773 5.300 4.527 0.000 0.000 0.347 71 F C 0.065 176.066 175.800 0.335 0.000 1.151 71 F CA -0.906 57.224 58.000 0.218 0.000 1.021 71 F CB 1.740 40.891 39.000 0.252 0.000 1.438 71 F HN 0.594 nan 8.300 nan 0.000 0.516 72 S N 0.324 116.341 115.700 0.528 0.000 2.547 72 S HA 0.632 5.102 4.470 0.000 0.000 0.270 72 S C -1.929 172.590 174.600 -0.134 0.000 1.150 72 S CA -0.877 57.470 58.200 0.246 0.000 0.850 72 S CB 1.595 64.848 63.200 0.088 0.000 1.118 72 S HN 0.856 nan 8.310 nan 0.000 0.461 73 L N 1.713 122.525 121.223 -0.684 0.000 2.309 73 L HA 0.636 4.976 4.340 0.000 0.000 0.282 73 L C -1.408 175.205 176.870 -0.428 0.000 1.036 73 L CA -0.652 53.697 54.840 -0.819 0.000 0.806 73 L CB 1.257 42.472 42.059 -1.406 0.000 1.220 73 L HN 0.945 nan 8.230 nan 0.000 0.429 74 N N 5.159 123.693 118.700 -0.276 0.000 2.346 74 N HA 0.549 5.289 4.740 0.000 0.000 0.289 74 N C -1.348 174.050 175.510 -0.187 0.000 1.027 74 N CA -0.442 52.489 53.050 -0.199 0.000 0.864 74 N CB 2.271 40.674 38.487 -0.140 0.000 1.370 74 N HN 0.403 nan 8.380 nan 0.000 0.481 75 I N 1.915 122.349 120.570 -0.226 0.000 2.406 75 I HA 0.397 4.567 4.170 0.000 0.000 0.290 75 I C -0.796 175.208 176.117 -0.187 0.000 0.999 75 I CA -0.616 60.473 61.300 -0.352 0.000 1.124 75 I CB 1.312 39.036 38.000 -0.460 0.000 1.289 75 I HN 0.533 nan 8.210 nan 0.000 0.441 76 H N 7.007 125.884 119.070 -0.322 0.000 3.174 76 H HA 0.304 4.860 4.556 0.000 0.000 0.307 76 H C -3.027 172.183 175.328 -0.196 0.000 1.116 76 H CA -1.238 54.680 56.048 -0.216 0.000 1.489 76 H CB 2.379 32.046 29.762 -0.158 0.000 2.104 76 H HN 0.295 nan 8.280 nan 0.000 0.414 77 P HA 0.146 nan 4.420 nan 0.000 0.279 77 P C -0.286 176.822 177.300 -0.318 0.000 1.239 77 P CA -0.578 62.246 63.100 -0.459 0.000 0.789 77 P CB 1.165 32.658 31.700 -0.345 0.000 0.933 78 V N 2.975 122.718 119.914 -0.285 0.000 2.555 78 V HA 0.097 4.217 4.120 0.000 0.000 0.286 78 V C 0.756 176.758 176.094 -0.154 0.000 1.044 78 V CA 0.303 62.478 62.300 -0.209 0.000 1.026 78 V CB -0.040 31.691 31.823 -0.153 0.000 0.981 78 V HN 0.562 nan 8.190 nan 0.000 0.480 79 E N 2.516 122.649 120.200 -0.112 0.000 2.281 79 E HA 0.349 4.699 4.350 0.000 0.000 0.257 79 E C 0.634 177.214 176.600 -0.033 0.000 0.971 79 E CA -0.742 55.617 56.400 -0.069 0.000 0.839 79 E CB 1.462 31.130 29.700 -0.053 0.000 1.238 79 E HN 0.651 nan 8.360 nan 0.000 0.412 80 E N 0.535 120.717 120.200 -0.032 0.000 2.160 80 E HA -0.231 4.120 4.350 0.000 0.000 0.195 80 E C 0.825 177.423 176.600 -0.004 0.000 0.991 80 E CA 1.298 57.681 56.400 -0.028 0.000 0.810 80 E CB 0.021 29.699 29.700 -0.036 0.000 0.742 80 E HN 0.399 nan 8.360 nan 0.000 0.466 81 D N 0.236 120.648 120.400 0.020 0.000 2.336 81 D HA -0.075 4.565 4.640 0.000 0.000 0.229 81 D C 0.879 177.240 176.300 0.103 0.000 1.061 81 D CA 0.396 54.425 54.000 0.049 0.000 0.875 81 D CB 0.158 40.991 40.800 0.055 0.000 0.904 81 D HN -0.013 nan 8.370 nan 0.000 0.525 82 D N 0.438 120.908 120.400 0.117 0.000 2.271 82 D HA 0.035 4.675 4.640 0.000 0.000 0.206 82 D C -1.712 174.736 176.300 0.247 0.000 0.967 82 D CA 0.105 54.237 54.000 0.220 0.000 0.867 82 D CB -1.079 39.826 40.800 0.175 0.000 0.960 82 D HN 0.383 nan 8.370 nan 0.000 0.509 83 P HA 0.130 nan 4.420 nan 0.000 0.260 83 P C -0.483 176.887 177.300 0.117 0.000 1.172 83 P CA 0.645 63.830 63.100 0.141 0.000 0.760 83 P CB 1.143 32.880 31.700 0.062 0.000 0.773 84 A N 4.271 127.167 122.820 0.127 0.000 2.526 84 A HA 0.614 4.934 4.320 0.000 0.000 0.306 84 A C -1.424 176.082 177.584 -0.129 0.000 1.088 84 A CA -0.615 51.383 52.037 -0.066 0.000 0.600 84 A CB 0.737 19.582 19.000 -0.259 0.000 1.423 84 A HN 0.364 nan 8.150 nan 0.000 0.582 85 M N 0.802 120.240 119.600 -0.270 0.000 2.205 85 M HA 0.520 5.001 4.480 0.000 0.000 0.344 85 M C -1.816 174.218 176.300 -0.442 0.000 1.085 85 M CA -0.062 55.086 55.300 -0.254 0.000 1.001 85 M CB 0.459 32.995 32.600 -0.106 0.000 1.626 85 M HN 0.596 nan 8.290 nan 0.000 0.442 86 Y N 3.097 123.317 120.300 -0.132 0.000 2.364 86 Y HA 0.626 5.177 4.550 0.000 0.000 0.340 86 Y C -0.784 175.124 175.900 0.014 0.000 0.975 86 Y CA -0.461 57.696 58.100 0.094 0.000 1.089 86 Y CB 1.572 40.114 38.460 0.137 0.000 1.192 86 Y HN 0.465 nan 8.280 nan 0.000 0.454 87 F N 1.676 121.950 119.950 0.539 0.000 2.576 87 F HA 0.639 5.166 4.527 0.000 0.000 0.313 87 F C -0.234 175.819 175.800 0.422 0.000 1.078 87 F CA -1.369 56.902 58.000 0.452 0.000 0.921 87 F CB 1.278 40.489 39.000 0.351 0.000 1.232 87 F HN 0.521 nan 8.300 nan 0.000 0.459 88 c N 0.940 119.667 118.600 0.211 0.000 2.365 88 c HA 0.861 5.431 4.570 0.000 0.000 0.349 88 c C -0.569 173.467 174.090 -0.091 0.000 1.191 88 c CA -0.635 55.401 56.329 -0.489 0.000 2.114 88 c CB 1.321 43.089 42.510 -1.237 0.000 2.367 88 c HN 0.916 nan 8.230 nan 0.000 0.530 89 Q N 1.069 120.738 119.800 -0.218 0.000 2.389 89 Q HA 0.409 4.749 4.340 0.000 0.000 0.277 89 Q C -1.679 174.140 176.000 -0.302 0.000 1.082 89 Q CA -0.211 55.446 55.803 -0.244 0.000 0.810 89 Q CB 2.146 30.764 28.738 -0.200 0.000 1.374 89 Q HN 0.890 nan 8.270 nan 0.000 0.422 90 Q N 1.997 121.620 119.800 -0.295 0.000 2.333 90 Q HA 0.310 4.650 4.340 0.000 0.000 0.265 90 Q C -0.642 175.208 176.000 -0.250 0.000 0.989 90 Q CA -0.042 55.635 55.803 -0.210 0.000 0.842 90 Q CB 1.602 30.270 28.738 -0.116 0.000 1.262 90 Q HN 0.895 nan 8.270 nan 0.000 0.451 91 T N 0.126 114.512 114.554 -0.280 0.000 3.040 91 T HA 0.146 4.496 4.350 0.000 0.000 0.266 91 T C 1.239 175.717 174.700 -0.370 0.000 1.005 91 T CA -0.067 61.675 62.100 -0.597 0.000 0.906 91 T CB 0.322 68.724 68.868 -0.775 0.000 1.082 91 T HN 0.628 nan 8.240 nan 0.000 0.531 92 K N 2.447 122.696 120.400 -0.251 0.000 2.052 92 K HA -0.181 4.139 4.320 0.000 0.000 0.215 92 K C 0.590 176.990 176.600 -0.332 0.000 1.053 92 K CA 1.931 57.909 56.287 -0.516 0.000 0.934 92 K CB -0.002 32.397 32.500 -0.169 0.000 0.717 92 K HN 0.816 nan 8.250 nan 0.000 0.450 93 E N -1.181 119.001 120.200 -0.030 0.000 2.390 93 E HA 0.211 4.561 4.350 0.000 0.000 0.280 93 E C -1.004 175.683 176.600 0.146 0.000 0.992 93 E CA -0.961 55.477 56.400 0.064 0.000 0.790 93 E CB 1.538 31.221 29.700 -0.029 0.000 1.248 93 E HN -0.152 nan 8.360 nan 0.000 0.447 94 V N 2.533 122.441 119.914 -0.009 0.000 2.763 94 V HA 0.158 4.278 4.120 0.000 0.000 0.306 94 V C -1.534 174.498 176.094 -0.103 0.000 1.059 94 V CA -0.672 61.502 62.300 -0.210 0.000 1.138 94 V CB -0.064 31.573 31.823 -0.312 0.000 0.940 94 V HN 0.670 nan 8.190 nan 0.000 0.489 95 P HA 0.204 nan 4.420 nan 0.000 0.285 95 P C -0.804 176.489 177.300 -0.012 0.000 1.259 95 P CA -0.687 62.318 63.100 -0.160 0.000 0.794 95 P CB 0.707 32.349 31.700 -0.098 0.000 0.940 96 W N 2.233 123.476 121.300 -0.095 0.000 2.193 96 W HA 0.220 4.880 4.660 0.000 0.000 0.338 96 W C 0.865 177.269 176.519 -0.191 0.000 1.310 96 W CA 0.109 57.356 57.345 -0.163 0.000 1.243 96 W CB -0.328 29.017 29.460 -0.191 0.000 1.165 96 W HN 0.348 nan 8.180 nan 0.000 0.566 97 T N -0.053 114.480 114.554 -0.034 0.000 2.906 97 T HA 0.798 5.149 4.350 0.000 0.000 0.295 97 T C -1.059 173.472 174.700 -0.281 0.000 1.075 97 T CA -0.813 61.245 62.100 -0.069 0.000 1.005 97 T CB 1.835 70.722 68.868 0.030 0.000 1.136 97 T HN 0.053 nan 8.240 nan 0.000 0.498 98 F N -0.084 119.892 119.950 0.043 0.000 2.538 98 F HA 0.697 5.224 4.527 0.000 0.000 0.325 98 F C 1.172 177.035 175.800 0.106 0.000 1.066 98 F CA -0.729 57.301 58.000 0.051 0.000 0.946 98 F CB 1.737 40.728 39.000 -0.016 0.000 1.199 98 F HN 1.012 nan 8.300 nan 0.000 0.473 99 G N 0.094 109.108 108.800 0.356 0.000 2.634 99 G HA2 0.362 4.322 3.960 0.000 0.000 0.255 99 G HA3 0.362 4.322 3.960 0.000 0.000 0.255 99 G C 0.995 176.125 174.900 0.383 0.000 1.205 99 G CA -0.202 45.067 45.100 0.282 0.000 0.884 99 G HN 0.952 nan 8.290 nan 0.000 0.549 100 G N -1.044 107.910 108.800 0.257 0.000 2.509 100 G HA2 0.436 4.396 3.960 0.000 0.000 0.218 100 G HA3 0.436 4.396 3.960 0.000 0.000 0.218 100 G C 1.019 176.047 174.900 0.214 0.000 1.124 100 G CA 0.997 46.238 45.100 0.234 0.000 0.776 100 G HN 2.031 nan 8.290 nan 0.000 0.547 101 G N -2.108 106.728 108.800 0.060 0.000 2.788 101 G HA2 0.307 4.268 3.960 0.000 0.000 0.686 101 G HA3 0.307 4.268 3.960 0.000 0.000 0.686 101 G C -0.461 174.272 174.900 -0.277 0.000 1.147 101 G CA -0.042 44.696 45.100 -0.602 0.000 0.755 101 G HN 0.993 nan 8.290 nan 0.000 0.634 102 T N 1.035 115.432 114.554 -0.261 0.000 2.879 102 T HA 0.632 4.982 4.350 0.000 0.000 0.290 102 T C -0.182 174.523 174.700 0.008 0.000 0.993 102 T CA -0.602 61.474 62.100 -0.041 0.000 0.975 102 T CB 1.196 70.109 68.868 0.075 0.000 0.981 102 T HN 0.656 nan 8.240 nan 0.000 0.439 103 K N 3.821 124.235 120.400 0.024 0.000 2.276 103 K HA 0.464 4.784 4.320 0.000 0.000 0.285 103 K C -0.659 176.019 176.600 0.129 0.000 1.062 103 K CA -0.752 55.575 56.287 0.068 0.000 0.918 103 K CB 0.703 33.229 32.500 0.045 0.000 1.055 103 K HN 0.481 nan 8.250 nan 0.000 0.477 104 L N 4.246 125.597 121.223 0.213 0.000 2.264 104 L HA 0.276 4.617 4.340 0.000 0.000 0.289 104 L C -1.030 175.939 176.870 0.166 0.000 1.044 104 L CA 0.235 55.195 54.840 0.200 0.000 0.807 104 L CB 1.035 43.276 42.059 0.302 0.000 1.192 104 L HN 0.567 nan 8.230 nan 0.000 0.425 105 E N 5.575 125.857 120.200 0.138 0.000 2.187 105 E HA 0.444 4.794 4.350 0.000 0.000 0.268 105 E C -0.786 175.894 176.600 0.132 0.000 0.896 105 E CA -0.869 55.627 56.400 0.159 0.000 0.766 105 E CB 2.031 31.861 29.700 0.217 0.000 1.142 105 E HN 0.419 nan 8.360 nan 0.000 0.408 106 I N 2.096 122.730 120.570 0.106 0.000 2.764 106 I HA 0.174 4.344 4.170 0.000 0.000 0.294 106 I C 0.254 176.426 176.117 0.093 0.000 1.045 106 I CA -0.357 60.975 61.300 0.054 0.000 1.340 106 I CB 0.508 38.502 38.000 -0.010 0.000 1.436 106 I HN 0.436 nan 8.210 nan 0.000 0.567 107 K N 4.837 125.255 120.400 0.031 0.000 2.244 107 K HA 0.655 4.975 4.320 0.000 0.000 0.260 107 K C -0.495 175.998 176.600 -0.178 0.000 0.951 107 K CA -0.707 55.602 56.287 0.036 0.000 0.826 107 K CB 2.343 34.895 32.500 0.087 0.000 1.108 107 K HN 0.597 nan 8.250 nan 0.000 0.433 108 R N 0.219 120.417 120.500 -0.503 0.000 2.906 108 R HA 0.728 5.068 4.340 0.000 0.000 0.258 108 R C -1.030 175.039 176.300 -0.384 0.000 1.156 108 R CA -1.152 54.671 56.100 -0.462 0.000 0.996 108 R CB 0.578 30.568 30.300 -0.516 0.000 1.259 108 R HN 0.502 nan 8.270 nan 0.000 0.462 109 A N 0.749 123.448 122.820 -0.202 0.000 2.366 109 A HA 0.235 4.555 4.320 0.000 0.000 0.249 109 A C -0.540 177.083 177.584 0.067 0.000 1.084 109 A CA -0.362 51.652 52.037 -0.039 0.000 0.794 109 A CB -0.088 18.902 19.000 -0.016 0.000 1.034 109 A HN 0.666 nan 8.150 nan 0.000 0.491 110 D N 0.122 120.633 120.400 0.184 0.000 2.400 110 D HA 0.428 5.068 4.640 0.000 0.000 0.238 110 D C 0.056 176.496 176.300 0.233 0.000 1.157 110 D CA 1.405 55.575 54.000 0.284 0.000 0.889 110 D CB 0.905 41.794 40.800 0.149 0.000 1.199 110 D HN 0.750 nan 8.370 nan 0.000 0.436 111 A N 0.624 123.638 122.820 0.323 0.000 2.437 111 A HA 0.628 4.948 4.320 0.000 0.000 0.293 111 A C -0.497 177.285 177.584 0.329 0.000 1.038 111 A CA -0.680 51.518 52.037 0.268 0.000 0.708 111 A CB 1.409 20.556 19.000 0.245 0.000 1.251 111 A HN 0.541 nan 8.150 nan 0.000 0.409 112 A N 3.989 126.950 122.820 0.236 0.000 2.388 112 A HA 0.716 5.036 4.320 0.000 0.000 0.257 112 A C -2.123 175.594 177.584 0.222 0.000 1.095 112 A CA -1.201 50.965 52.037 0.215 0.000 0.791 112 A CB -0.267 18.812 19.000 0.132 0.000 1.029 112 A HN 0.616 nan 8.150 nan 0.000 0.489 113 P HA 0.180 nan 4.420 nan 0.000 0.278 113 P C -0.493 176.885 177.300 0.130 0.000 1.238 113 P CA -0.005 63.223 63.100 0.214 0.000 0.794 113 P CB 0.762 32.489 31.700 0.046 0.000 0.955 114 T N 2.192 116.835 114.554 0.149 0.000 2.727 114 T HA 0.256 4.607 4.350 0.000 0.000 0.298 114 T C 0.203 174.968 174.700 0.108 0.000 0.942 114 T CA -0.206 61.958 62.100 0.107 0.000 0.997 114 T CB 0.058 68.992 68.868 0.110 0.000 0.917 114 T HN 0.097 nan 8.240 nan 0.000 0.487 115 V N 3.928 123.877 119.914 0.058 0.000 2.439 115 V HA 0.520 4.640 4.120 0.000 0.000 0.282 115 V C 0.174 176.280 176.094 0.020 0.000 1.039 115 V CA -0.597 61.724 62.300 0.036 0.000 0.913 115 V CB 1.699 33.499 31.823 -0.039 0.000 0.983 115 V HN 0.894 nan 8.190 nan 0.000 0.460 116 S N 5.061 120.788 115.700 0.045 0.000 2.594 116 S HA 0.637 5.107 4.470 0.000 0.000 0.296 116 S C -0.599 173.840 174.600 -0.268 0.000 1.124 116 S CA -0.369 57.767 58.200 -0.106 0.000 1.011 116 S CB 1.709 64.951 63.200 0.071 0.000 1.016 116 S HN 0.675 nan 8.310 nan 0.000 0.485 117 I N 3.155 123.465 120.570 -0.433 0.000 2.460 117 I HA 0.638 4.808 4.170 0.000 0.000 0.298 117 I C -1.783 173.948 176.117 -0.643 0.000 0.989 117 I CA -1.002 60.133 61.300 -0.274 0.000 1.173 117 I CB 0.753 38.773 38.000 0.033 0.000 1.338 117 I HN 0.524 nan 8.210 nan 0.000 0.456 118 F N 6.976 126.866 119.950 -0.099 0.000 2.518 118 F HA 0.557 5.084 4.527 0.000 0.000 0.323 118 F C -2.338 173.252 175.800 -0.351 0.000 1.129 118 F CA -2.244 55.614 58.000 -0.237 0.000 0.920 118 F CB 1.354 40.204 39.000 -0.250 0.000 1.160 118 F HN 0.260 nan 8.300 nan 0.000 0.440 119 P HA 0.261 nan 4.420 nan 0.000 0.276 119 P C -2.614 174.472 177.300 -0.358 0.000 1.252 119 P CA -1.348 61.312 63.100 -0.735 0.000 0.802 119 P CB 0.244 31.353 31.700 -0.985 0.000 1.035 120 P HA 0.045 nan 4.420 nan 0.000 0.268 120 P C -0.156 176.999 177.300 -0.242 0.000 1.204 120 P CA 0.175 63.057 63.100 -0.362 0.000 0.768 120 P CB 0.151 31.495 31.700 -0.592 0.000 0.842 121 S N 1.036 116.636 115.700 -0.167 0.000 2.593 121 S HA 0.066 4.536 4.470 0.000 0.000 0.269 121 S C 1.469 176.013 174.600 -0.093 0.000 1.334 121 S CA 0.136 58.271 58.200 -0.109 0.000 1.015 121 S CB 0.359 63.508 63.200 -0.085 0.000 0.912 121 S HN 0.488 nan 8.310 nan 0.000 0.541 122 S N 1.049 116.715 115.700 -0.056 0.000 2.399 122 S HA -0.191 4.279 4.470 0.000 0.000 0.231 122 S C 1.381 175.961 174.600 -0.034 0.000 1.022 122 S CA 1.226 59.407 58.200 -0.033 0.000 0.983 122 S CB -0.795 62.397 63.200 -0.014 0.000 0.803 122 S HN 0.813 nan 8.310 nan 0.000 0.480 123 E N 1.477 121.653 120.200 -0.040 0.000 2.058 123 E HA -0.188 4.162 4.350 0.000 0.000 0.194 123 E C 2.298 178.872 176.600 -0.043 0.000 0.997 123 E CA 1.497 57.876 56.400 -0.036 0.000 0.801 123 E CB -0.310 29.369 29.700 -0.036 0.000 0.746 123 E HN 0.746 nan 8.360 nan 0.000 0.450 124 Q N 0.039 119.801 119.800 -0.063 0.000 2.119 124 Q HA -0.167 4.174 4.340 0.000 0.000 0.201 124 Q C 1.843 177.803 176.000 -0.067 0.000 0.972 124 Q CA 0.821 56.581 55.803 -0.072 0.000 0.847 124 Q CB 0.083 28.758 28.738 -0.104 0.000 0.903 124 Q HN 0.206 nan 8.270 nan 0.000 0.433 125 L N 0.387 121.569 121.223 -0.068 0.000 2.083 125 L HA -0.144 4.196 4.340 0.000 0.000 0.209 125 L C 2.284 179.148 176.870 -0.009 0.000 1.083 125 L CA 1.828 56.646 54.840 -0.037 0.000 0.752 125 L CB -1.512 40.540 42.059 -0.012 0.000 0.899 125 L HN 0.272 nan 8.230 nan 0.000 0.433 126 T N -0.975 113.572 114.554 -0.012 0.000 2.929 126 T HA -0.086 4.264 4.350 0.000 0.000 0.271 126 T C 1.690 176.386 174.700 -0.006 0.000 1.085 126 T CA 1.166 63.264 62.100 -0.004 0.000 1.125 126 T CB -0.040 68.824 68.868 -0.006 0.000 0.874 126 T HN 0.244 nan 8.240 nan 0.000 0.494 127 S N -0.051 115.640 115.700 -0.015 0.000 2.597 127 S HA 0.424 4.894 4.470 0.000 0.000 0.224 127 S C 1.670 176.262 174.600 -0.012 0.000 0.955 127 S CA 0.225 58.417 58.200 -0.014 0.000 0.933 127 S CB 0.251 63.439 63.200 -0.020 0.000 0.788 127 S HN 0.685 nan 8.310 nan 0.000 0.488 128 G N 1.027 109.823 108.800 -0.007 0.000 2.179 128 G HA2 -0.167 3.793 3.960 0.000 0.000 0.260 128 G HA3 -0.167 3.793 3.960 0.000 0.000 0.260 128 G C 0.228 175.121 174.900 -0.010 0.000 0.977 128 G CA -0.226 44.873 45.100 -0.001 0.000 0.641 128 G HN 0.841 nan 8.290 nan 0.000 0.533 129 G N -0.945 107.836 108.800 -0.032 0.000 2.454 129 G HA2 0.857 4.817 3.960 0.000 0.000 0.329 129 G HA3 0.857 4.817 3.960 0.000 0.000 0.329 129 G C -0.389 174.450 174.900 -0.103 0.000 1.177 129 G CA -0.072 44.995 45.100 -0.055 0.000 0.951 129 G HN 1.654 nan 8.290 nan 0.000 0.485 130 A N 0.886 123.624 122.820 -0.136 0.000 2.679 130 A HA 0.679 4.999 4.320 0.000 0.000 0.288 130 A C -0.274 177.150 177.584 -0.267 0.000 1.160 130 A CA -0.454 51.426 52.037 -0.261 0.000 0.763 130 A CB 0.982 19.793 19.000 -0.315 0.000 1.270 130 A HN 0.661 nan 8.150 nan 0.000 0.417 131 S N 0.951 116.496 115.700 -0.258 0.000 2.442 131 S HA 0.560 5.030 4.470 0.000 0.000 0.297 131 S C -0.102 174.344 174.600 -0.256 0.000 1.131 131 S CA -0.465 57.596 58.200 -0.231 0.000 1.092 131 S CB 1.433 64.537 63.200 -0.161 0.000 0.998 131 S HN 0.586 nan 8.310 nan 0.000 0.478 132 V N 4.376 124.123 119.914 -0.278 0.000 2.370 132 V HA 0.445 4.565 4.120 0.000 0.000 0.283 132 V C -0.153 175.915 176.094 -0.044 0.000 1.023 132 V CA -0.583 61.617 62.300 -0.167 0.000 0.857 132 V CB 1.424 33.139 31.823 -0.179 0.000 0.985 132 V HN 0.664 nan 8.190 nan 0.000 0.443 133 V N 3.895 123.874 119.914 0.109 0.000 2.581 133 V HA 0.535 4.655 4.120 0.000 0.000 0.303 133 V C -0.231 176.001 176.094 0.230 0.000 1.041 133 V CA -0.497 61.877 62.300 0.123 0.000 0.907 133 V CB 1.878 33.613 31.823 -0.147 0.000 0.994 133 V HN 0.988 nan 8.190 nan 0.000 0.442 134 c N 5.587 124.291 118.600 0.173 0.000 2.535 134 c HA 0.776 5.347 4.570 0.000 0.000 0.319 134 c C -1.241 172.870 174.090 0.035 0.000 1.171 134 c CA -0.587 55.763 56.329 0.035 0.000 1.394 134 c CB 0.380 42.829 42.510 -0.101 0.000 1.990 134 c HN 0.664 nan 8.230 nan 0.000 0.466 135 F N 5.661 125.717 119.950 0.177 0.000 2.469 135 F HA 0.722 5.250 4.527 0.000 0.000 0.332 135 F C -0.244 175.595 175.800 0.065 0.000 1.103 135 F CA -1.269 56.802 58.000 0.119 0.000 0.979 135 F CB 1.494 40.598 39.000 0.173 0.000 1.137 135 F HN 0.234 nan 8.300 nan 0.000 0.463 136 L N 3.871 125.250 121.223 0.261 0.000 2.353 136 L HA 0.388 4.728 4.340 0.000 0.000 0.270 136 L C -0.490 176.594 176.870 0.355 0.000 1.003 136 L CA -0.366 54.585 54.840 0.185 0.000 0.862 136 L CB 0.824 42.860 42.059 -0.039 0.000 1.221 136 L HN 0.516 nan 8.230 nan 0.000 0.430 137 N N 2.235 121.109 118.700 0.289 0.000 2.417 137 N HA 0.406 5.146 4.740 0.000 0.000 0.300 137 N C -0.485 175.157 175.510 0.220 0.000 1.102 137 N CA -0.920 52.257 53.050 0.212 0.000 0.886 137 N CB 0.777 39.332 38.487 0.113 0.000 1.203 137 N HN 0.510 nan 8.380 nan 0.000 0.496 138 N N 0.203 118.953 118.700 0.084 0.000 2.714 138 N HA -0.209 4.532 4.740 0.000 0.000 0.253 138 N C -1.300 174.308 175.510 0.164 0.000 1.024 138 N CA 0.607 53.686 53.050 0.049 0.000 0.726 138 N CB -1.462 37.063 38.487 0.062 0.000 0.908 138 N HN 0.400 nan 8.380 nan 0.000 0.542 139 F N -2.145 117.922 119.950 0.196 0.000 2.585 139 F HA 0.880 5.407 4.527 0.000 0.000 0.350 139 F C -0.104 175.954 175.800 0.429 0.000 1.074 139 F CA -1.467 56.683 58.000 0.250 0.000 1.032 139 F CB 1.117 40.212 39.000 0.158 0.000 1.330 139 F HN 0.005 nan 8.300 nan 0.000 0.495 140 Y N 0.758 121.423 120.300 0.609 0.000 2.457 140 Y HA 0.372 4.922 4.550 0.000 0.000 0.322 140 Y C -3.028 173.153 175.900 0.468 0.000 1.218 140 Y CA -2.043 56.359 58.100 0.503 0.000 1.116 140 Y CB 1.811 40.446 38.460 0.291 0.000 1.335 140 Y HN 0.530 nan 8.280 nan 0.000 0.452 141 P HA 0.078 nan 4.420 nan 0.000 0.275 141 P C -0.036 177.250 177.300 -0.023 0.000 1.270 141 P CA -0.059 62.573 63.100 -0.779 0.000 0.791 141 P CB 1.271 32.627 31.700 -0.574 0.000 1.089 142 K N -0.340 119.826 120.400 -0.391 0.000 2.097 142 K HA -0.118 4.202 4.320 0.000 0.000 0.205 142 K C 0.674 177.325 176.600 0.084 0.000 1.050 142 K CA 0.939 56.981 56.287 -0.408 0.000 0.938 142 K CB -0.320 31.446 32.500 -1.223 0.000 0.718 142 K HN 0.424 nan 8.250 nan 0.000 0.442 143 D N 1.255 121.657 120.400 0.003 0.000 2.401 143 D HA 0.075 4.715 4.640 0.000 0.000 0.254 143 D C -0.793 175.589 176.300 0.136 0.000 1.192 143 D CA 0.442 54.475 54.000 0.055 0.000 0.885 143 D CB 0.308 41.108 40.800 0.000 0.000 1.147 143 D HN 0.223 nan 8.370 nan 0.000 0.478 144 I N 3.061 123.669 120.570 0.063 0.000 2.842 144 I HA 0.210 4.380 4.170 0.000 0.000 0.297 144 I C -1.576 174.521 176.117 -0.034 0.000 1.380 144 I CA -0.828 60.368 61.300 -0.173 0.000 1.018 144 I CB 1.872 39.415 38.000 -0.761 0.000 1.311 144 I HN 0.208 nan 8.210 nan 0.000 0.439 145 N N 5.717 124.376 118.700 -0.067 0.000 2.405 145 N HA 0.546 5.286 4.740 0.000 0.000 0.299 145 N C -1.231 174.222 175.510 -0.094 0.000 1.075 145 N CA -0.440 52.599 53.050 -0.018 0.000 0.884 145 N CB 2.686 41.175 38.487 0.003 0.000 1.194 145 N HN 0.207 nan 8.380 nan 0.000 0.491 146 V N 1.807 121.677 119.914 -0.073 0.000 2.555 146 V HA 0.413 4.533 4.120 0.000 0.000 0.302 146 V C -0.096 175.932 176.094 -0.109 0.000 1.038 146 V CA -0.637 61.568 62.300 -0.159 0.000 0.887 146 V CB 1.730 33.436 31.823 -0.194 0.000 0.991 146 V HN 0.506 nan 8.190 nan 0.000 0.434 147 K N 3.474 123.766 120.400 -0.181 0.000 2.397 147 K HA 0.473 4.793 4.320 0.000 0.000 0.253 147 K C -1.659 174.847 176.600 -0.155 0.000 0.932 147 K CA -0.476 55.764 56.287 -0.079 0.000 0.795 147 K CB 2.370 34.842 32.500 -0.046 0.000 1.159 147 K HN 0.566 nan 8.250 nan 0.000 0.424 148 W N 2.195 123.490 121.300 -0.007 0.000 2.496 148 W HA 0.402 5.062 4.660 0.000 0.000 0.327 148 W C -0.084 176.422 176.519 -0.021 0.000 1.086 148 W CA -0.472 56.873 57.345 -0.000 0.000 1.222 148 W CB 1.392 30.865 29.460 0.021 0.000 1.304 148 W HN 0.164 nan 8.180 nan 0.000 0.547 149 K N 3.888 124.429 120.400 0.236 0.000 2.482 149 K HA 0.528 4.848 4.320 0.000 0.000 0.251 149 K C -1.182 175.414 176.600 -0.007 0.000 0.936 149 K CA -0.817 55.514 56.287 0.074 0.000 0.791 149 K CB 2.224 34.726 32.500 0.005 0.000 1.213 149 K HN 0.347 nan 8.250 nan 0.000 0.428 150 I N 2.428 122.931 120.570 -0.113 0.000 2.362 150 I HA 0.124 4.295 4.170 0.000 0.000 0.289 150 I C -0.503 175.463 176.117 -0.251 0.000 0.994 150 I CA -0.470 60.628 61.300 -0.336 0.000 1.158 150 I CB 1.470 39.235 38.000 -0.392 0.000 1.315 150 I HN 0.677 nan 8.210 nan 0.000 0.451 151 D N 5.226 125.459 120.400 -0.278 0.000 2.811 151 D HA -0.199 4.441 4.640 0.000 0.000 0.231 151 D C 1.128 177.378 176.300 -0.083 0.000 1.157 151 D CA 1.850 55.774 54.000 -0.128 0.000 0.716 151 D CB -0.866 39.954 40.800 0.033 0.000 1.077 151 D HN 1.124 nan 8.370 nan 0.000 0.428 152 G N -2.051 106.692 108.800 -0.096 0.000 2.225 152 G HA2 -0.292 3.668 3.960 0.000 0.000 0.254 152 G HA3 -0.292 3.668 3.960 0.000 0.000 0.254 152 G C 0.426 175.301 174.900 -0.043 0.000 0.988 152 G CA 0.357 45.420 45.100 -0.060 0.000 0.625 152 G HN 0.616 nan 8.290 nan 0.000 0.527 153 S N 0.633 116.305 115.700 -0.046 0.000 2.442 153 S HA 0.516 4.986 4.470 0.000 0.000 0.297 153 S C 0.019 174.605 174.600 -0.023 0.000 1.131 153 S CA -0.454 57.728 58.200 -0.030 0.000 1.092 153 S CB 1.995 65.179 63.200 -0.026 0.000 0.998 153 S HN 0.508 nan 8.310 nan 0.000 0.478 154 E N 1.767 121.967 120.200 -0.000 0.000 2.465 154 E HA 0.048 4.398 4.350 0.000 0.000 0.260 154 E C -0.007 176.611 176.600 0.030 0.000 0.980 154 E CA -0.058 56.359 56.400 0.029 0.000 0.927 154 E CB 0.472 30.189 29.700 0.029 0.000 0.934 154 E HN 0.312 nan 8.360 nan 0.000 0.459 155 R N 2.883 123.424 120.500 0.068 0.000 2.460 155 R HA 0.130 4.470 4.340 0.000 0.000 0.303 155 R C 0.000 176.342 176.300 0.069 0.000 0.968 155 R CA -0.243 55.883 56.100 0.043 0.000 0.889 155 R CB 1.313 31.629 30.300 0.027 0.000 1.123 155 R HN 0.586 nan 8.270 nan 0.000 0.455 156 Q N 1.979 121.801 119.800 0.037 0.000 2.511 156 Q HA 0.307 4.647 4.340 0.000 0.000 0.236 156 Q C -0.562 175.455 176.000 0.029 0.000 0.893 156 Q CA 0.648 56.479 55.803 0.047 0.000 0.947 156 Q CB 0.456 29.216 28.738 0.037 0.000 1.110 156 Q HN 0.659 nan 8.270 nan 0.000 0.591 157 N N -0.160 118.542 118.700 0.004 0.000 2.529 157 N HA 0.460 5.200 4.740 0.000 0.000 0.278 157 N C -0.005 175.481 175.510 -0.040 0.000 1.146 157 N CA 1.142 54.186 53.050 -0.009 0.000 0.980 157 N CB 1.330 39.812 38.487 -0.009 0.000 1.124 157 N HN 0.392 nan 8.380 nan 0.000 0.458 158 G N -0.332 108.445 108.800 -0.038 0.000 2.132 158 G HA2 -0.215 3.746 3.960 0.000 0.000 0.234 158 G HA3 -0.215 3.746 3.960 0.000 0.000 0.234 158 G C -0.540 174.302 174.900 -0.096 0.000 0.989 158 G CA -0.102 44.957 45.100 -0.069 0.000 0.676 158 G HN 0.449 nan 8.290 nan 0.000 0.522 159 V N 1.634 121.519 119.914 -0.048 0.000 2.370 159 V HA 0.635 4.755 4.120 0.000 0.000 0.279 159 V C 0.552 176.674 176.094 0.048 0.000 1.029 159 V CA -0.557 61.733 62.300 -0.017 0.000 0.870 159 V CB 1.653 33.519 31.823 0.072 0.000 0.984 159 V HN 0.289 nan 8.190 nan 0.000 0.451 160 L N 5.588 126.843 121.223 0.052 0.000 2.325 160 L HA 0.601 4.942 4.340 0.000 0.000 0.281 160 L C -0.476 176.452 176.870 0.097 0.000 1.004 160 L CA -0.463 54.424 54.840 0.077 0.000 0.823 160 L CB 1.821 43.912 42.059 0.052 0.000 1.236 160 L HN 0.604 nan 8.230 nan 0.000 0.415 161 N N 1.606 120.376 118.700 0.116 0.000 2.370 161 N HA 0.496 5.236 4.740 0.000 0.000 0.303 161 N C -1.026 174.525 175.510 0.068 0.000 1.103 161 N CA -0.412 52.647 53.050 0.014 0.000 0.848 161 N CB 2.366 40.820 38.487 -0.054 0.000 1.235 161 N HN 0.380 nan 8.380 nan 0.000 0.496 162 S N 0.806 116.444 115.700 -0.103 0.000 2.649 162 S HA 0.439 4.909 4.470 0.000 0.000 0.274 162 S C -1.626 172.998 174.600 0.041 0.000 1.176 162 S CA -0.756 57.519 58.200 0.125 0.000 0.988 162 S CB 0.544 63.815 63.200 0.118 0.000 1.071 162 S HN 0.407 nan 8.310 nan 0.000 0.478 163 W N 3.360 124.728 121.300 0.114 0.000 2.512 163 W HA 0.379 5.039 4.660 0.000 0.000 0.335 163 W C 0.755 177.337 176.519 0.105 0.000 1.088 163 W CA -0.768 56.656 57.345 0.132 0.000 1.236 163 W CB 1.803 31.340 29.460 0.129 0.000 1.307 163 W HN 0.735 nan 8.180 nan 0.000 0.567 164 T N -1.132 113.601 114.554 0.298 0.000 2.902 164 T HA 0.194 4.544 4.350 0.000 0.000 0.280 164 T C 0.060 174.895 174.700 0.224 0.000 0.992 164 T CA -0.759 61.449 62.100 0.179 0.000 1.015 164 T CB 1.672 70.580 68.868 0.067 0.000 1.044 164 T HN 0.173 nan 8.240 nan 0.000 0.520 165 D N 0.641 121.120 120.400 0.132 0.000 2.363 165 D HA 0.094 4.734 4.640 0.000 0.000 0.240 165 D C 0.367 176.658 176.300 -0.015 0.000 1.236 165 D CA -0.137 53.933 54.000 0.116 0.000 0.927 165 D CB 0.497 41.333 40.800 0.059 0.000 1.150 165 D HN 0.690 nan 8.370 nan 0.000 0.458 166 Q N 0.858 120.568 119.800 -0.150 0.000 2.330 166 Q HA -0.040 4.300 4.340 0.000 0.000 0.279 166 Q C -0.168 175.666 176.000 -0.277 0.000 1.024 166 Q CA -0.090 55.397 55.803 -0.527 0.000 0.900 166 Q CB 0.657 29.074 28.738 -0.536 0.000 1.221 166 Q HN 0.313 nan 8.270 nan 0.000 0.396 167 D N 1.526 121.750 120.400 -0.293 0.000 2.455 167 D HA -0.051 4.589 4.640 0.000 0.000 0.241 167 D C 0.002 176.227 176.300 -0.125 0.000 1.138 167 D CA 0.322 54.222 54.000 -0.165 0.000 0.877 167 D CB 0.815 41.525 40.800 -0.150 0.000 1.187 167 D HN 0.666 nan 8.370 nan 0.000 0.451 168 S N 2.756 118.410 115.700 -0.077 0.000 2.622 168 S HA 0.131 4.602 4.470 0.000 0.000 0.236 168 S C 0.766 175.340 174.600 -0.043 0.000 0.956 168 S CA -0.299 57.872 58.200 -0.049 0.000 0.971 168 S CB 0.549 63.735 63.200 -0.024 0.000 0.782 168 S HN 0.349 nan 8.310 nan 0.000 0.468 169 K N 1.520 121.887 120.400 -0.055 0.000 2.494 169 K HA 0.139 4.459 4.320 0.000 0.000 0.201 169 K C 0.315 176.882 176.600 -0.055 0.000 1.338 169 K CA 1.335 57.595 56.287 -0.045 0.000 0.935 169 K CB -0.205 32.272 32.500 -0.038 0.000 1.514 169 K HN 0.550 nan 8.250 nan 0.000 0.490 170 D N -0.654 119.706 120.400 -0.067 0.000 2.431 170 D HA 0.127 4.768 4.640 0.000 0.000 0.213 170 D C -0.228 176.009 176.300 -0.106 0.000 1.130 170 D CA -0.022 53.935 54.000 -0.072 0.000 0.834 170 D CB 0.619 41.389 40.800 -0.051 0.000 0.985 170 D HN -0.120 nan 8.370 nan 0.000 0.504 171 S N -0.634 114.990 115.700 -0.126 0.000 3.521 171 S HA -0.200 4.270 4.470 0.000 0.000 0.328 171 S C 0.593 175.073 174.600 -0.200 0.000 1.165 171 S CA 1.105 59.203 58.200 -0.170 0.000 0.941 171 S CB -2.543 60.557 63.200 -0.167 0.000 0.951 171 S HN 0.822 nan 8.310 nan 0.000 0.539 172 T N -1.672 112.769 114.554 -0.189 0.000 2.910 172 T HA 0.772 5.122 4.350 0.000 0.000 0.279 172 T C -0.229 174.231 174.700 -0.400 0.000 0.989 172 T CA -0.667 61.349 62.100 -0.140 0.000 0.968 172 T CB 1.008 69.846 68.868 -0.051 0.000 1.135 172 T HN 0.160 nan 8.240 nan 0.000 0.562 173 Y N -0.895 119.224 120.300 -0.302 0.000 2.587 173 Y HA 0.687 5.237 4.550 0.000 0.000 0.337 173 Y C 0.485 175.949 175.900 -0.727 0.000 1.065 173 Y CA -0.811 57.004 58.100 -0.474 0.000 1.126 173 Y CB 2.574 40.700 38.460 -0.557 0.000 1.279 173 Y HN 0.763 nan 8.280 nan 0.000 0.489 174 S N 2.047 117.610 115.700 -0.230 0.000 2.564 174 S HA 0.676 5.146 4.470 0.000 0.000 0.274 174 S C -1.447 173.211 174.600 0.097 0.000 1.124 174 S CA -0.842 57.322 58.200 -0.060 0.000 0.869 174 S CB 1.898 65.074 63.200 -0.039 0.000 1.105 174 S HN 0.598 nan 8.310 nan 0.000 0.472 175 M N 2.030 121.741 119.600 0.184 0.000 2.470 175 M HA 0.542 5.022 4.480 0.000 0.000 0.285 175 M C -1.673 174.616 176.300 -0.019 0.000 1.213 175 M CA -0.382 54.869 55.300 -0.081 0.000 0.901 175 M CB 2.229 34.593 32.600 -0.394 0.000 1.718 175 M HN 0.658 nan 8.290 nan 0.000 0.469 176 S N 1.618 117.277 115.700 -0.069 0.000 2.473 176 S HA 0.660 5.130 4.470 0.000 0.000 0.307 176 S C -1.309 173.315 174.600 0.042 0.000 1.094 176 S CA -0.353 57.932 58.200 0.142 0.000 1.070 176 S CB 1.519 64.847 63.200 0.213 0.000 1.019 176 S HN 0.679 nan 8.310 nan 0.000 0.480 177 S N 3.134 118.921 115.700 0.145 0.000 2.561 177 S HA 0.694 5.164 4.470 0.000 0.000 0.303 177 S C -1.091 173.731 174.600 0.370 0.000 1.110 177 S CA -0.397 57.938 58.200 0.225 0.000 1.034 177 S CB 1.160 64.512 63.200 0.253 0.000 1.010 177 S HN 0.728 nan 8.310 nan 0.000 0.482 178 T N 5.305 119.988 114.554 0.215 0.000 2.809 178 T HA 0.403 4.754 4.350 0.000 0.000 0.284 178 T C -0.829 173.758 174.700 -0.189 0.000 0.992 178 T CA -0.464 61.662 62.100 0.044 0.000 0.957 178 T CB 1.032 69.904 68.868 0.008 0.000 0.942 178 T HN 0.622 nan 8.240 nan 0.000 0.439 179 L N 4.004 124.890 121.223 -0.562 0.000 2.272 179 L HA 0.432 4.772 4.340 0.000 0.000 0.284 179 L C -0.457 176.157 176.870 -0.427 0.000 1.045 179 L CA -0.311 54.085 54.840 -0.741 0.000 0.842 179 L CB 0.533 41.693 42.059 -1.498 0.000 1.224 179 L HN 0.614 nan 8.230 nan 0.000 0.430 180 T N 6.108 120.507 114.554 -0.258 0.000 2.744 180 T HA 0.540 4.890 4.350 0.000 0.000 0.291 180 T C 0.099 174.718 174.700 -0.136 0.000 0.957 180 T CA -0.158 61.835 62.100 -0.178 0.000 1.002 180 T CB 1.019 69.816 68.868 -0.118 0.000 0.919 180 T HN 0.424 nan 8.240 nan 0.000 0.468 181 L N 1.299 122.451 121.223 -0.118 0.000 2.235 181 L HA 0.672 5.012 4.340 0.000 0.000 0.260 181 L C 0.610 177.461 176.870 -0.031 0.000 1.025 181 L CA -1.191 53.618 54.840 -0.051 0.000 0.836 181 L CB 1.789 43.850 42.059 0.004 0.000 1.395 181 L HN 0.424 nan 8.230 nan 0.000 0.443 182 T N -0.870 113.692 114.554 0.015 0.000 2.907 182 T HA 0.138 4.488 4.350 0.000 0.000 0.284 182 T C 0.825 175.566 174.700 0.068 0.000 1.004 182 T CA -0.386 61.728 62.100 0.024 0.000 1.063 182 T CB 1.222 70.109 68.868 0.032 0.000 0.992 182 T HN 0.681 nan 8.240 nan 0.000 0.483 183 K N 2.513 122.946 120.400 0.056 0.000 2.059 183 K HA -0.214 4.106 4.320 0.000 0.000 0.212 183 K C 1.184 177.881 176.600 0.161 0.000 1.050 183 K CA 2.453 58.806 56.287 0.110 0.000 0.927 183 K CB -0.203 32.339 32.500 0.070 0.000 0.714 183 K HN 0.617 nan 8.250 nan 0.000 0.447 184 D N 0.666 121.130 120.400 0.106 0.000 2.123 184 D HA -0.160 4.480 4.640 0.000 0.000 0.196 184 D C 1.853 178.231 176.300 0.130 0.000 0.992 184 D CA 1.396 55.454 54.000 0.098 0.000 0.833 184 D CB -0.173 40.666 40.800 0.065 0.000 0.954 184 D HN 0.458 nan 8.370 nan 0.000 0.455 185 E N -0.522 119.766 120.200 0.146 0.000 2.051 185 E HA -0.202 4.148 4.350 0.000 0.000 0.192 185 E C 2.042 178.816 176.600 0.290 0.000 0.991 185 E CA 0.621 57.134 56.400 0.188 0.000 0.799 185 E CB -0.249 29.532 29.700 0.135 0.000 0.748 185 E HN 0.314 nan 8.360 nan 0.000 0.449 186 Y N 2.295 122.683 120.300 0.147 0.000 2.114 186 Y HA -0.246 4.305 4.550 0.000 0.000 0.282 186 Y C 1.989 178.030 175.900 0.235 0.000 1.165 186 Y CA 1.599 59.812 58.100 0.188 0.000 1.148 186 Y CB 0.016 38.499 38.460 0.038 0.000 0.972 186 Y HN -0.057 nan 8.280 nan 0.000 0.504 187 E N 0.232 120.477 120.200 0.074 0.000 2.338 187 E HA -0.136 4.214 4.350 0.000 0.000 0.197 187 E C 1.982 178.562 176.600 -0.032 0.000 1.007 187 E CA 0.862 57.243 56.400 -0.031 0.000 0.849 187 E CB -0.215 29.512 29.700 0.046 0.000 0.774 187 E HN 0.612 nan 8.360 nan 0.000 0.506 188 R N -0.055 120.468 120.500 0.038 0.000 2.276 188 R HA 0.091 4.431 4.340 0.000 0.000 0.196 188 R C 0.172 176.273 176.300 -0.332 0.000 0.961 188 R CA 0.336 56.390 56.100 -0.077 0.000 1.024 188 R CB 0.176 30.471 30.300 -0.008 0.000 0.940 188 R HN 0.205 nan 8.270 nan 0.000 0.480 189 H N -1.618 117.415 119.070 -0.062 0.000 2.834 189 H HA 0.216 4.772 4.556 0.000 0.000 0.369 189 H C 0.225 175.463 175.328 -0.150 0.000 1.174 189 H CA -0.698 55.268 56.048 -0.137 0.000 1.165 189 H CB 1.713 31.344 29.762 -0.219 0.000 1.820 189 H HN -0.204 nan 8.280 nan 0.000 0.558 190 N N -0.403 118.228 118.700 -0.116 0.000 2.564 190 N HA -0.006 4.734 4.740 0.000 0.000 0.202 190 N C -0.490 174.934 175.510 -0.143 0.000 1.052 190 N CA 0.401 53.405 53.050 -0.075 0.000 0.872 190 N CB 0.663 39.109 38.487 -0.070 0.000 1.303 190 N HN 0.478 nan 8.380 nan 0.000 0.440 191 S N -0.386 115.119 115.700 -0.325 0.000 2.462 191 S HA 0.462 4.932 4.470 0.000 0.000 0.294 191 S C -1.209 172.975 174.600 -0.694 0.000 1.144 191 S CA -0.609 57.370 58.200 -0.368 0.000 1.088 191 S CB 0.638 63.707 63.200 -0.218 0.000 1.009 191 S HN 0.174 nan 8.310 nan 0.000 0.484 192 Y N 0.942 120.973 120.300 -0.448 0.000 2.361 192 Y HA 0.569 5.119 4.550 0.000 0.000 0.337 192 Y C 0.389 176.178 175.900 -0.186 0.000 0.965 192 Y CA -0.634 57.273 58.100 -0.321 0.000 1.091 192 Y CB 2.617 40.765 38.460 -0.519 0.000 1.182 192 Y HN 0.714 nan 8.280 nan 0.000 0.450 193 T N 2.338 116.953 114.554 0.103 0.000 2.893 193 T HA 0.353 4.703 4.350 0.000 0.000 0.293 193 T C -1.404 173.236 174.700 -0.100 0.000 1.027 193 T CA -0.577 61.528 62.100 0.008 0.000 0.988 193 T CB 1.355 70.192 68.868 -0.052 0.000 1.043 193 T HN 0.743 nan 8.240 nan 0.000 0.461 194 c N 3.654 122.061 118.600 -0.321 0.000 2.322 194 c HA 0.641 5.211 4.570 0.000 0.000 0.324 194 c C -0.493 173.351 174.090 -0.410 0.000 1.284 194 c CA -0.376 55.526 56.329 -0.711 0.000 1.606 194 c CB -0.570 41.466 42.510 -0.790 0.000 2.251 194 c HN 0.917 nan 8.230 nan 0.000 0.502 195 E N 3.855 123.820 120.200 -0.391 0.000 2.199 195 E HA 0.573 4.923 4.350 0.000 0.000 0.265 195 E C -0.840 175.618 176.600 -0.237 0.000 0.882 195 E CA -0.336 55.919 56.400 -0.241 0.000 0.759 195 E CB 1.962 31.565 29.700 -0.161 0.000 1.148 195 E HN 0.806 nan 8.360 nan 0.000 0.412 196 A N 2.476 125.173 122.820 -0.204 0.000 2.256 196 A HA 0.449 4.770 4.320 0.000 0.000 0.317 196 A C -0.067 177.426 177.584 -0.153 0.000 1.318 196 A CA -0.636 51.271 52.037 -0.217 0.000 0.894 196 A CB 0.409 19.255 19.000 -0.257 0.000 1.165 196 A HN 0.526 nan 8.150 nan 0.000 0.525 197 T N 0.064 114.542 114.554 -0.127 0.000 2.770 197 T HA 0.586 4.936 4.350 0.000 0.000 0.283 197 T C -0.033 174.656 174.700 -0.019 0.000 0.988 197 T CA -0.326 61.742 62.100 -0.053 0.000 0.957 197 T CB 0.812 69.660 68.868 -0.033 0.000 0.930 197 T HN 0.723 nan 8.240 nan 0.000 0.443 198 H N 2.105 121.134 119.070 -0.068 0.000 3.584 198 H HA 0.552 5.108 4.556 0.000 0.000 0.154 198 H C 1.242 176.552 175.328 -0.030 0.000 1.584 198 H CA -0.757 55.257 56.048 -0.057 0.000 1.585 198 H CB 0.884 30.617 29.762 -0.048 0.000 0.705 198 H HN 0.596 nan 8.280 nan 0.000 0.748 199 K N -0.255 120.178 120.400 0.055 0.000 2.645 199 K HA -0.020 4.301 4.320 0.000 0.000 0.203 199 K C 1.109 177.643 176.600 -0.109 0.000 1.653 199 K CA 0.847 57.106 56.287 -0.047 0.000 1.138 199 K CB 0.353 32.815 32.500 -0.064 0.000 1.515 199 K HN 0.569 nan 8.250 nan 0.000 0.592 200 T N -0.793 113.616 114.554 -0.242 0.000 3.252 200 T HA 0.165 4.515 4.350 0.000 0.000 0.250 200 T C 0.176 174.848 174.700 -0.047 0.000 1.123 200 T CA 0.292 62.298 62.100 -0.158 0.000 1.006 200 T CB -0.151 68.585 68.868 -0.220 0.000 0.992 200 T HN 0.057 nan 8.240 nan 0.000 0.547 201 S N 0.709 116.401 115.700 -0.014 0.000 2.284 201 S HA 0.162 4.632 4.470 0.000 0.000 0.220 201 S C 0.464 175.081 174.600 0.028 0.000 0.692 201 S CA -0.129 58.081 58.200 0.018 0.000 0.895 201 S CB -0.344 62.879 63.200 0.038 0.000 1.346 201 S HN 0.573 nan 8.310 nan 0.000 0.391 202 T N 0.351 114.914 114.554 0.015 0.000 3.496 202 T HA 0.228 4.578 4.350 0.000 0.000 0.253 202 T C 0.427 175.132 174.700 0.008 0.000 1.134 202 T CA -0.008 62.101 62.100 0.014 0.000 0.993 202 T CB -0.285 68.588 68.868 0.007 0.000 1.018 202 T HN 0.348 nan 8.240 nan 0.000 0.571 203 S N 4.118 119.824 115.700 0.010 0.000 2.498 203 S HA 0.455 4.926 4.470 0.000 0.000 0.324 203 S C -2.186 172.414 174.600 -0.001 0.000 1.071 203 S CA -1.177 57.025 58.200 0.002 0.000 1.113 203 S CB 1.203 64.406 63.200 0.004 0.000 0.976 203 S HN 0.426 nan 8.310 nan 0.000 0.462 204 P HA 0.238 nan 4.420 nan 0.000 0.269 204 P C -0.864 176.414 177.300 -0.037 0.000 1.215 204 P CA -0.237 62.843 63.100 -0.033 0.000 0.780 204 P CB 0.689 32.362 31.700 -0.046 0.000 0.898 205 I N 2.217 122.754 120.570 -0.054 0.000 2.354 205 I HA 0.263 4.433 4.170 0.000 0.000 0.292 205 I C 0.589 176.658 176.117 -0.080 0.000 0.989 205 I CA -0.892 60.376 61.300 -0.053 0.000 1.188 205 I CB 1.776 39.747 38.000 -0.048 0.000 1.342 205 I HN 0.187 nan 8.210 nan 0.000 0.457 206 V N 3.771 123.643 119.914 -0.069 0.000 2.960 206 V HA 0.780 4.900 4.120 0.000 0.000 0.315 206 V C -0.844 175.203 176.094 -0.077 0.000 1.087 206 V CA -0.601 61.647 62.300 -0.088 0.000 0.982 206 V CB 2.155 33.933 31.823 -0.074 0.000 1.039 206 V HN 0.657 nan 8.190 nan 0.000 0.437 207 K N 1.622 121.966 120.400 -0.093 0.000 2.525 207 K HA 0.838 5.158 4.320 0.000 0.000 0.254 207 K C -0.916 175.662 176.600 -0.036 0.000 0.934 207 K CA 0.317 56.566 56.287 -0.064 0.000 0.802 207 K CB 2.303 34.752 32.500 -0.085 0.000 1.295 207 K HN 1.449 nan 8.250 nan 0.000 0.433 208 S N 0.971 116.683 115.700 0.020 0.000 2.615 208 S HA 0.854 5.324 4.470 0.000 0.000 0.269 208 S C -1.338 173.356 174.600 0.156 0.000 1.161 208 S CA -1.016 57.218 58.200 0.055 0.000 0.817 208 S CB 0.964 64.145 63.200 -0.032 0.000 1.131 208 S HN 0.545 nan 8.310 nan 0.000 0.467 209 F N -0.882 119.130 119.950 0.104 0.000 2.662 209 F HA 0.761 5.288 4.527 0.000 0.000 0.312 209 F C -1.392 174.505 175.800 0.162 0.000 1.113 209 F CA -1.034 57.025 58.000 0.100 0.000 0.951 209 F CB 1.116 40.168 39.000 0.085 0.000 1.344 209 F HN 0.554 nan 8.300 nan 0.000 0.462 210 N N 1.669 120.526 118.700 0.261 0.000 2.372 210 N HA 0.280 5.020 4.740 0.000 0.000 0.291 210 N C 0.452 176.181 175.510 0.366 0.000 1.024 210 N CA -0.678 52.469 53.050 0.162 0.000 0.873 210 N CB 2.518 41.061 38.487 0.094 0.000 1.206 210 N HN 0.863 nan 8.380 nan 0.000 0.486 211 R N 1.741 122.433 120.500 0.318 0.000 2.139 211 R HA -0.135 4.206 4.340 0.000 0.000 0.243 211 R C 0.810 177.219 176.300 0.182 0.000 1.145 211 R CA 1.340 57.625 56.100 0.307 0.000 0.976 211 R CB 0.058 30.394 30.300 0.061 0.000 0.866 211 R HN 0.689 nan 8.270 nan 0.000 0.449 212 N N 0.000 118.770 118.700 0.117 0.000 1.763 212 N HA 0.000 4.740 4.740 0.000 0.000 0.220 212 N CA 0.000 53.097 53.050 0.079 0.000 0.885 212 N CB 0.000 38.511 38.487 0.041 0.000 1.341 212 N HN 0.000 nan 8.380 nan 0.000 0.667