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 2nom_1_B DATA FIRST_RESID 1 DATA SEQUENCE MPPSPAVVGR SLVNSFKQFV SKXXXXXXXX XXXXXXXXXX XXXXXXXXXY DATA SEQUENCE TFGSTVVYGV XXXXXDVDFV VLNKXXXXXX KGGDAXXXXX XGLQADILXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXVDFDITAY RRNGVRNSAL DATA SEQUENCE LRAYFEQNPP CRWLSMSIKR WSKQTGLNAS VIGGSITSYG FNLMVVYYLL DATA SEQUENCE QRNHLQFVPP STIDVSRVEP LPPHLPLEEP ADEGLELGTQ VLDFLHFFLH DATA SEQUENCE EFDSDKQVIS LNRPGITTKE ELDWTKSAED FARMNGEKVH YQWCIEDPYE DATA SEQUENCE LNLNVGRNVT PLKRDFLRRH LEKARDTALL TIV 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.317 176.300 0.028 0.000 1.140 1 M CA 0.000 55.326 55.300 0.043 0.000 0.988 1 M CB 0.000 32.631 32.600 0.052 0.000 1.302 2 P HA 0.076 nan 4.420 nan 0.000 0.217 2 P C -1.684 175.623 177.300 0.012 0.000 1.150 2 P CA 1.389 64.498 63.100 0.016 0.000 0.832 2 P CB -1.327 30.381 31.700 0.014 0.000 0.787 3 P HA 0.090 nan 4.420 nan 0.000 0.275 3 P C -0.099 177.206 177.300 0.007 0.000 1.227 3 P CA 0.208 63.311 63.100 0.006 0.000 0.781 3 P CB 0.837 32.538 31.700 0.003 0.000 0.906 4 S N 2.395 118.097 115.700 0.004 0.000 2.652 4 S HA 0.325 4.790 4.470 -0.009 0.000 0.270 4 S C -1.737 172.866 174.600 0.005 0.000 1.243 4 S CA -1.135 57.068 58.200 0.005 0.000 0.999 4 S CB 0.510 63.712 63.200 0.003 0.000 0.973 4 S HN 0.196 nan 8.310 nan 0.000 0.544 5 P HA -0.029 nan 4.420 nan 0.000 0.219 5 P C 1.373 178.673 177.300 -0.000 0.000 1.146 5 P CA 1.710 64.816 63.100 0.010 0.000 0.808 5 P CB -0.198 31.514 31.700 0.020 0.000 0.779 6 A N -0.731 122.087 122.820 -0.003 0.000 1.872 6 A HA -0.109 4.206 4.320 -0.009 0.000 0.214 6 A C 2.317 179.892 177.584 -0.016 0.000 1.187 6 A CA 1.487 53.518 52.037 -0.010 0.000 0.614 6 A CB -1.567 17.428 19.000 -0.007 0.000 0.826 6 A HN -0.002 nan 8.150 nan 0.000 0.442 7 V N -0.126 119.780 119.914 -0.012 0.000 2.255 7 V HA -0.258 3.857 4.120 -0.009 0.000 0.247 7 V C 2.584 178.665 176.094 -0.022 0.000 1.051 7 V CA 2.187 64.477 62.300 -0.015 0.000 1.018 7 V CB -0.861 30.956 31.823 -0.010 0.000 0.641 7 V HN 0.363 nan 8.190 nan 0.000 0.445 8 V N 0.777 120.680 119.914 -0.018 0.000 2.407 8 V HA -0.174 3.941 4.120 -0.009 0.000 0.248 8 V C 2.561 178.634 176.094 -0.034 0.000 1.055 8 V CA 2.086 64.371 62.300 -0.024 0.000 1.049 8 V CB -1.381 30.433 31.823 -0.015 0.000 0.662 8 V HN 0.624 nan 8.190 nan 0.000 0.455 9 G N 1.206 109.987 108.800 -0.032 0.000 2.404 9 G HA2 -0.250 3.705 3.960 -0.009 0.000 0.215 9 G HA3 -0.250 3.705 3.960 -0.009 0.000 0.215 9 G C 1.617 176.478 174.900 -0.065 0.000 1.174 9 G CA 0.864 45.935 45.100 -0.047 0.000 0.780 9 G HN 0.612 nan 8.290 nan 0.000 0.537 10 R N 0.061 120.529 120.500 -0.054 0.000 2.148 10 R HA 0.125 4.460 4.340 -0.009 0.000 0.223 10 R C 2.381 178.645 176.300 -0.061 0.000 1.088 10 R CA 1.573 57.639 56.100 -0.058 0.000 0.985 10 R CB -0.627 29.647 30.300 -0.043 0.000 0.880 10 R HN 0.269 nan 8.270 nan 0.000 0.451 11 S N 0.803 116.468 115.700 -0.057 0.000 2.383 11 S HA 0.020 4.485 4.470 -0.009 0.000 0.227 11 S C 1.842 176.387 174.600 -0.093 0.000 1.026 11 S CA 0.726 58.887 58.200 -0.064 0.000 0.981 11 S CB -0.074 63.095 63.200 -0.053 0.000 0.818 11 S HN 0.393 nan 8.310 nan 0.000 0.472 12 L N 0.539 121.707 121.223 -0.091 0.000 2.162 12 L HA 0.056 4.391 4.340 -0.009 0.000 0.205 12 L C 2.390 179.214 176.870 -0.077 0.000 1.086 12 L CA 0.435 55.211 54.840 -0.106 0.000 0.778 12 L CB -0.320 41.718 42.059 -0.035 0.000 0.928 12 L HN 0.183 nan 8.230 nan 0.000 0.446 13 V N 0.241 120.094 119.914 -0.102 0.000 2.295 13 V HA -0.291 3.824 4.120 -0.009 0.000 0.246 13 V C 2.255 178.303 176.094 -0.077 0.000 1.049 13 V CA 1.800 64.015 62.300 -0.142 0.000 1.024 13 V CB -0.639 31.080 31.823 -0.172 0.000 0.648 13 V HN 0.492 nan 8.190 nan 0.000 0.447 14 N N 1.069 119.724 118.700 -0.075 0.000 2.036 14 N HA -0.179 4.556 4.740 -0.009 0.000 0.195 14 N C 2.065 177.532 175.510 -0.071 0.000 1.037 14 N CA 2.164 55.179 53.050 -0.058 0.000 0.855 14 N CB -0.630 37.822 38.487 -0.058 0.000 1.033 14 N HN 0.653 nan 8.380 nan 0.000 0.423 15 S N -0.659 114.951 115.700 -0.150 0.000 2.500 15 S HA -0.004 4.461 4.470 -0.009 0.000 0.239 15 S C 1.545 175.953 174.600 -0.320 0.000 0.989 15 S CA 0.575 58.625 58.200 -0.250 0.000 0.951 15 S CB -0.554 62.431 63.200 -0.357 0.000 0.759 15 S HN 0.314 nan 8.310 nan 0.000 0.523 16 F N 0.502 120.418 119.950 -0.056 0.000 2.704 16 F HA 0.449 4.971 4.527 -0.009 0.000 0.304 16 F C 2.065 177.914 175.800 0.081 0.000 1.094 16 F CA -0.567 57.438 58.000 0.009 0.000 1.275 16 F CB 0.265 39.171 39.000 -0.157 0.000 1.073 16 F HN 0.070 nan 8.300 nan 0.000 0.586 17 K N 0.598 121.096 120.400 0.162 0.000 2.218 17 K HA -0.198 4.117 4.320 -0.009 0.000 0.205 17 K C 1.774 178.462 176.600 0.146 0.000 1.046 17 K CA 1.209 57.569 56.287 0.121 0.000 0.933 17 K CB -0.079 32.451 32.500 0.050 0.000 0.728 17 K HN 0.165 nan 8.250 nan 0.000 0.454 18 Q N -1.150 118.746 119.800 0.160 0.000 2.220 18 Q HA 0.039 4.374 4.340 -0.009 0.000 0.205 18 Q C 0.657 176.783 176.000 0.211 0.000 0.865 18 Q CA -0.135 55.752 55.803 0.141 0.000 0.960 18 Q CB 0.231 29.020 28.738 0.086 0.000 1.097 18 Q HN 0.273 nan 8.270 nan 0.000 0.493 19 F N -0.125 119.936 119.950 0.184 0.000 2.188 19 F HA -0.111 4.411 4.527 -0.008 0.000 0.289 19 F C 1.905 177.800 175.800 0.158 0.000 1.082 19 F CA 1.226 59.349 58.000 0.205 0.000 1.282 19 F CB 0.059 39.277 39.000 0.363 0.000 1.060 19 F HN 0.003 nan 8.300 nan 0.000 0.493 20 V N -2.434 117.699 119.914 0.366 0.000 2.970 20 V HA -0.093 4.021 4.120 -0.009 0.000 0.260 20 V C 2.126 178.281 176.094 0.102 0.000 1.100 20 V CA 1.481 63.920 62.300 0.233 0.000 1.122 20 V CB -1.235 30.776 31.823 0.313 0.000 0.721 20 V HN 0.280 nan 8.190 nan 0.000 0.483 21 S N 0.327 116.077 115.700 0.083 0.000 2.372 21 S HA -0.175 4.289 4.470 -0.009 0.000 0.227 21 S C 1.186 175.784 174.600 -0.004 0.000 1.044 21 S CA 1.809 60.031 58.200 0.037 0.000 1.050 21 S CB -0.267 62.953 63.200 0.034 0.000 0.901 21 S HN 0.707 nan 8.310 nan 0.000 0.447 51 T N 3.234 117.936 114.554 0.247 0.000 2.928 51 T HA 0.774 5.119 4.350 -0.009 0.000 0.284 51 T C -1.115 173.659 174.700 0.124 0.000 1.008 51 T CA -0.475 61.591 62.100 -0.056 0.000 1.057 51 T CB 0.612 69.365 68.868 -0.192 0.000 1.018 51 T HN 0.451 nan 8.240 nan 0.000 0.493 52 F N -1.528 118.308 119.950 -0.189 0.000 2.741 52 F HA 0.839 5.360 4.527 -0.009 0.000 0.313 52 F C -0.015 175.706 175.800 -0.132 0.000 1.153 52 F CA -0.567 57.356 58.000 -0.127 0.000 0.931 52 F CB 0.881 39.819 39.000 -0.103 0.000 1.335 52 F HN 1.043 nan 8.300 nan 0.000 0.460 53 G N 0.577 109.365 108.800 -0.021 0.000 2.434 53 G HA2 0.212 4.167 3.960 -0.009 0.000 0.671 53 G HA3 0.212 4.167 3.960 -0.009 0.000 0.671 53 G C 0.329 175.213 174.900 -0.027 0.000 1.280 53 G CA 0.083 45.130 45.100 -0.089 0.000 0.975 53 G HN 1.905 nan 8.290 nan 0.000 0.510 54 S N -1.348 114.367 115.700 0.025 0.000 2.419 54 S HA -0.142 4.322 4.470 -0.009 0.000 0.235 54 S C 2.224 176.905 174.600 0.134 0.000 1.019 54 S CA 2.722 60.974 58.200 0.087 0.000 0.982 54 S CB -0.728 62.659 63.200 0.312 0.000 0.789 54 S HN 1.397 nan 8.310 nan 0.000 0.490 55 T N 2.278 116.875 114.554 0.072 0.000 2.708 55 T HA -0.034 4.310 4.350 -0.009 0.000 0.266 55 T C 1.923 176.649 174.700 0.045 0.000 1.037 55 T CA 1.396 63.536 62.100 0.066 0.000 1.146 55 T CB -0.728 68.128 68.868 -0.019 0.000 0.865 55 T HN 0.319 nan 8.240 nan 0.000 0.435 56 V N 1.325 121.237 119.914 -0.003 0.000 2.244 56 V HA -0.153 3.962 4.120 -0.009 0.000 0.244 56 V C 2.759 178.860 176.094 0.011 0.000 1.042 56 V CA 1.281 63.585 62.300 0.007 0.000 1.006 56 V CB -0.907 30.920 31.823 0.007 0.000 0.641 56 V HN 0.290 nan 8.190 nan 0.000 0.446 57 V N -0.689 119.207 119.914 -0.030 0.000 2.250 57 V HA -0.336 3.779 4.120 -0.009 0.000 0.250 57 V C 2.211 178.284 176.094 -0.035 0.000 1.060 57 V CA 2.521 64.772 62.300 -0.082 0.000 1.030 57 V CB -0.813 30.850 31.823 -0.267 0.000 0.643 57 V HN 0.593 nan 8.190 nan 0.000 0.445 58 Y N 0.124 120.488 120.300 0.107 0.000 2.490 58 Y HA 0.376 4.920 4.550 -0.009 0.000 0.285 58 Y C 2.080 177.938 175.900 -0.071 0.000 1.117 58 Y CA 0.431 58.517 58.100 -0.024 0.000 1.262 58 Y CB -0.511 37.878 38.460 -0.119 0.000 1.043 58 Y HN 0.357 nan 8.280 nan 0.000 0.553 59 G N 0.488 109.345 108.800 0.095 0.000 2.155 59 G HA2 -0.240 3.715 3.960 -0.009 0.000 0.257 59 G HA3 -0.240 3.715 3.960 -0.009 0.000 0.257 59 G C 0.150 175.048 174.900 -0.003 0.000 0.983 59 G CA 0.491 45.598 45.100 0.011 0.000 0.676 59 G HN 0.533 nan 8.290 nan 0.000 0.528 67 V N -1.527 118.452 119.914 0.109 0.000 2.531 67 V HA 0.728 4.843 4.120 -0.009 0.000 0.301 67 V C -1.092 174.889 176.094 -0.189 0.000 1.034 67 V CA -0.791 61.462 62.300 -0.077 0.000 0.865 67 V CB 1.284 33.094 31.823 -0.022 0.000 0.995 67 V HN 0.504 nan 8.190 nan 0.000 0.424 68 D N 4.427 124.460 120.400 -0.613 0.000 2.168 68 D HA 0.775 5.410 4.640 -0.009 0.000 0.246 68 D C -0.810 174.858 176.300 -1.053 0.000 1.050 68 D CA 0.103 53.645 54.000 -0.763 0.000 0.857 68 D CB 1.709 41.768 40.800 -1.236 0.000 1.169 68 D HN 0.481 nan 8.370 nan 0.000 0.453 69 F N 0.625 120.469 119.950 -0.176 0.000 2.640 69 F HA 0.752 5.274 4.527 -0.008 0.000 0.324 69 F C -0.447 175.557 175.800 0.341 0.000 1.077 69 F CA -1.178 56.874 58.000 0.087 0.000 0.965 69 F CB 1.802 40.809 39.000 0.012 0.000 1.351 69 F HN 0.107 nan 8.300 nan 0.000 0.487 70 V N 1.527 121.733 119.914 0.486 0.000 2.966 70 V HA 0.631 4.746 4.120 -0.009 0.000 0.288 70 V C -1.910 174.288 176.094 0.173 0.000 1.380 70 V CA -0.646 61.844 62.300 0.318 0.000 0.966 70 V CB 2.142 34.133 31.823 0.281 0.000 1.115 70 V HN 0.562 nan 8.190 nan 0.000 0.436 71 V N 6.820 126.760 119.914 0.043 0.000 2.547 71 V HA 0.809 4.923 4.120 -0.009 0.000 0.299 71 V C 0.103 176.072 176.094 -0.208 0.000 1.040 71 V CA -0.162 62.089 62.300 -0.081 0.000 0.913 71 V CB 1.127 32.863 31.823 -0.145 0.000 0.992 71 V HN 1.061 nan 8.190 nan 0.000 0.449 72 L N 0.585 121.687 121.223 -0.202 0.000 2.579 72 L HA 0.664 4.999 4.340 -0.009 0.000 0.242 72 L C -0.137 176.681 176.870 -0.085 0.000 1.115 72 L CA -1.188 53.532 54.840 -0.199 0.000 1.066 72 L CB 0.733 42.791 42.059 -0.002 0.000 1.588 72 L HN 0.535 nan 8.230 nan 0.000 0.391 73 N N 0.454 119.203 118.700 0.082 0.000 2.556 73 N HA -0.169 4.566 4.740 -0.009 0.000 0.288 73 N C -0.746 174.893 175.510 0.214 0.000 1.226 73 N CA 0.703 53.832 53.050 0.131 0.000 0.719 73 N CB -0.355 38.186 38.487 0.090 0.000 0.923 73 N HN 0.527 nan 8.380 nan 0.000 0.544 82 G N 1.258 110.028 108.800 -0.050 0.000 2.398 82 G HA2 0.396 4.351 3.960 -0.009 0.000 0.246 82 G HA3 0.396 4.351 3.960 -0.009 0.000 0.246 82 G C 0.397 175.277 174.900 -0.032 0.000 1.289 82 G CA 0.364 45.449 45.100 -0.026 0.000 0.869 82 G HN 0.136 nan 8.290 nan 0.000 0.543 83 G N 0.525 109.325 108.800 -0.000 0.000 2.606 83 G HA2 0.389 4.343 3.960 -0.009 0.000 0.252 83 G HA3 0.389 4.343 3.960 -0.009 0.000 0.252 83 G C -0.496 174.407 174.900 0.005 0.000 1.206 83 G CA -0.498 44.610 45.100 0.013 0.000 0.861 83 G HN 0.463 nan 8.290 nan 0.000 0.561 84 D N 0.797 121.203 120.400 0.010 0.000 2.500 84 D HA 0.470 5.105 4.640 -0.009 0.000 0.219 84 D C 0.854 177.168 176.300 0.023 0.000 1.137 84 D CA 0.023 54.029 54.000 0.010 0.000 0.946 84 D CB 0.885 41.682 40.800 -0.004 0.000 1.022 84 D HN 0.512 nan 8.370 nan 0.000 0.518 93 L N 0.118 121.337 121.223 -0.006 0.000 2.056 93 L HA 0.223 4.558 4.340 -0.009 0.000 0.207 93 L C 2.604 179.458 176.870 -0.025 0.000 1.078 93 L CA 1.905 56.722 54.840 -0.038 0.000 0.749 93 L CB -0.839 41.176 42.059 -0.073 0.000 0.901 93 L HN 0.183 nan 8.230 nan 0.000 0.433 94 Q N 0.760 120.577 119.800 0.029 0.000 2.008 94 Q HA 0.033 4.368 4.340 -0.009 0.000 0.196 94 Q C 2.545 178.635 176.000 0.149 0.000 0.973 94 Q CA 1.237 57.122 55.803 0.136 0.000 0.826 94 Q CB -0.348 28.480 28.738 0.149 0.000 0.894 94 Q HN 0.594 nan 8.270 nan 0.000 0.439 95 A N 1.571 124.449 122.820 0.096 0.000 2.070 95 A HA -0.244 4.070 4.320 -0.009 0.000 0.220 95 A C 1.776 179.404 177.584 0.073 0.000 1.159 95 A CA 1.493 53.578 52.037 0.081 0.000 0.656 95 A CB -0.687 18.348 19.000 0.059 0.000 0.800 95 A HN 0.497 nan 8.150 nan 0.000 0.453 96 D N 0.309 120.749 120.400 0.067 0.000 2.149 96 D HA -0.187 4.447 4.640 -0.009 0.000 0.194 96 D C 0.617 176.960 176.300 0.072 0.000 1.001 96 D CA 1.381 55.416 54.000 0.057 0.000 0.849 96 D CB -0.046 40.779 40.800 0.043 0.000 0.939 96 D HN 0.417 nan 8.370 nan 0.000 0.449 97 I N 1.349 121.984 120.570 0.109 0.000 3.837 97 I HA 0.212 4.377 4.170 -0.009 0.000 0.332 97 I C 0.085 176.251 176.117 0.081 0.000 1.484 97 I CA 0.009 61.374 61.300 0.108 0.000 1.223 97 I CB 0.146 38.250 38.000 0.174 0.000 1.257 97 I HN -0.026 nan 8.210 nan 0.000 0.421 134 D N 2.087 122.594 120.400 0.180 0.000 2.339 134 D HA 0.597 5.232 4.640 -0.009 0.000 0.245 134 D C -0.315 176.146 176.300 0.269 0.000 1.115 134 D CA -0.136 53.930 54.000 0.110 0.000 0.917 134 D CB 1.430 42.247 40.800 0.028 0.000 1.192 134 D HN 0.408 nan 8.370 nan 0.000 0.428 135 F N -2.486 117.503 119.950 0.065 0.000 2.978 135 F HA 0.515 5.037 4.527 -0.009 0.000 0.324 135 F C -1.843 174.008 175.800 0.085 0.000 1.157 135 F CA -1.142 56.916 58.000 0.098 0.000 0.879 135 F CB 0.970 40.095 39.000 0.209 0.000 1.364 135 F HN 0.162 nan 8.300 nan 0.000 0.465 136 D N 0.578 121.203 120.400 0.376 0.000 2.533 136 D HA 0.777 5.411 4.640 -0.009 0.000 0.247 136 D C -1.113 175.432 176.300 0.408 0.000 1.056 136 D CA -0.194 53.944 54.000 0.231 0.000 1.054 136 D CB 2.817 43.691 40.800 0.123 0.000 1.400 136 D HN 0.750 nan 8.370 nan 0.000 0.533 137 I N -1.345 119.395 120.570 0.284 0.000 2.622 137 I HA 0.261 4.426 4.170 -0.009 0.000 0.283 137 I C -0.072 176.179 176.117 0.225 0.000 1.202 137 I CA -0.754 60.722 61.300 0.294 0.000 1.075 137 I CB 1.544 39.703 38.000 0.265 0.000 1.274 137 I HN 0.211 nan 8.210 nan 0.000 0.450 138 T N 2.056 116.765 114.554 0.259 0.000 2.893 138 T HA 0.972 5.317 4.350 -0.009 0.000 0.279 138 T C -0.040 174.744 174.700 0.140 0.000 0.991 138 T CA -0.584 61.628 62.100 0.186 0.000 0.950 138 T CB 2.072 71.043 68.868 0.172 0.000 1.223 138 T HN 1.156 nan 8.240 nan 0.000 0.585 139 A N -0.613 122.270 122.820 0.104 0.000 2.566 139 A HA 0.611 4.926 4.320 -0.009 0.000 0.297 139 A C -1.143 176.512 177.584 0.118 0.000 1.059 139 A CA -0.967 51.088 52.037 0.031 0.000 0.691 139 A CB 0.100 19.111 19.000 0.018 0.000 1.282 139 A HN 1.142 nan 8.150 nan 0.000 0.401 140 Y N -0.923 119.401 120.300 0.040 0.000 3.689 140 Y HA -0.194 4.351 4.550 -0.009 0.000 0.221 140 Y C 0.469 176.363 175.900 -0.010 0.000 1.247 140 Y CA 1.579 59.690 58.100 0.019 0.000 1.671 140 Y CB -1.537 36.934 38.460 0.018 0.000 1.521 140 Y HN 0.729 nan 8.280 nan 0.000 0.632 141 R N -0.446 120.082 120.500 0.047 0.000 2.575 141 R HA 0.555 4.889 4.340 -0.009 0.000 0.293 141 R C 0.630 176.852 176.300 -0.131 0.000 0.983 141 R CA -0.881 55.196 56.100 -0.039 0.000 0.887 141 R CB 1.482 31.736 30.300 -0.076 0.000 1.184 141 R HN 0.184 nan 8.270 nan 0.000 0.445 142 R N 0.671 121.079 120.500 -0.153 0.000 2.195 142 R HA 0.088 4.422 4.340 -0.009 0.000 0.197 142 R C 1.236 177.338 176.300 -0.330 0.000 0.990 142 R CA 0.118 56.080 56.100 -0.230 0.000 1.048 142 R CB 0.213 30.400 30.300 -0.188 0.000 0.997 142 R HN 0.460 nan 8.270 nan 0.000 0.502 143 N N 0.843 119.371 118.700 -0.287 0.000 2.061 143 N HA -0.160 4.575 4.740 -0.009 0.000 0.193 143 N C 1.813 177.107 175.510 -0.360 0.000 1.030 143 N CA 1.828 54.695 53.050 -0.305 0.000 0.856 143 N CB -0.778 37.644 38.487 -0.108 0.000 1.023 143 N HN 0.301 nan 8.380 nan 0.000 0.424 144 G N 0.935 109.444 108.800 -0.486 0.000 2.440 144 G HA2 -0.225 3.730 3.960 -0.009 0.000 0.218 144 G HA3 -0.225 3.730 3.960 -0.009 0.000 0.218 144 G C 1.680 176.263 174.900 -0.529 0.000 1.154 144 G CA 1.508 46.180 45.100 -0.713 0.000 0.767 144 G HN 0.381 nan 8.290 nan 0.000 0.552 145 V N -1.387 118.227 119.914 -0.500 0.000 2.667 145 V HA 0.131 4.246 4.120 -0.009 0.000 0.252 145 V C 2.471 178.415 176.094 -0.250 0.000 1.065 145 V CA 1.809 63.960 62.300 -0.248 0.000 1.083 145 V CB -0.453 31.222 31.823 -0.247 0.000 0.692 145 V HN 0.297 nan 8.190 nan 0.000 0.468 146 R N 1.820 122.088 120.500 -0.387 0.000 2.066 146 R HA -0.067 4.268 4.340 -0.009 0.000 0.232 146 R C 2.408 178.570 176.300 -0.230 0.000 1.131 146 R CA 2.022 57.807 56.100 -0.525 0.000 0.955 146 R CB -0.483 29.139 30.300 -1.131 0.000 0.851 146 R HN 0.886 nan 8.270 nan 0.000 0.432 147 N N -0.380 118.305 118.700 -0.025 0.000 2.309 147 N HA -0.082 4.653 4.740 -0.009 0.000 0.182 147 N C 1.505 177.123 175.510 0.180 0.000 1.018 147 N CA 0.906 54.146 53.050 0.317 0.000 0.876 147 N CB -0.089 38.654 38.487 0.427 0.000 0.972 147 N HN -0.020 nan 8.380 nan 0.000 0.434 148 S N 1.171 116.910 115.700 0.065 0.000 2.355 148 S HA -0.013 4.451 4.470 -0.009 0.000 0.222 148 S C 2.307 176.930 174.600 0.038 0.000 1.031 148 S CA 1.056 59.297 58.200 0.068 0.000 0.993 148 S CB -0.312 62.947 63.200 0.097 0.000 0.859 148 S HN 0.574 nan 8.310 nan 0.000 0.453 149 A N 1.106 123.929 122.820 0.005 0.000 1.972 149 A HA -0.030 4.285 4.320 -0.009 0.000 0.219 149 A C 2.071 179.649 177.584 -0.009 0.000 1.169 149 A CA 1.194 53.221 52.037 -0.018 0.000 0.635 149 A CB -0.623 18.340 19.000 -0.062 0.000 0.810 149 A HN 0.414 nan 8.150 nan 0.000 0.446 150 L N -0.013 121.237 121.223 0.045 0.000 1.961 150 L HA -0.108 4.226 4.340 -0.009 0.000 0.210 150 L C 2.303 179.217 176.870 0.073 0.000 1.072 150 L CA 1.932 56.810 54.840 0.064 0.000 0.749 150 L CB -0.771 41.418 42.059 0.218 0.000 0.889 150 L HN 0.397 nan 8.230 nan 0.000 0.432 151 L N -0.661 120.621 121.223 0.098 0.000 2.127 151 L HA -0.218 4.117 4.340 -0.009 0.000 0.211 151 L C 2.693 179.478 176.870 -0.142 0.000 1.089 151 L CA 1.443 56.251 54.840 -0.053 0.000 0.757 151 L CB -0.700 41.296 42.059 -0.105 0.000 0.899 151 L HN 0.323 nan 8.230 nan 0.000 0.434 152 R N 0.991 121.473 120.500 -0.031 0.000 2.080 152 R HA -0.191 4.144 4.340 -0.009 0.000 0.236 152 R C 2.290 178.589 176.300 -0.003 0.000 1.137 152 R CA 1.931 58.038 56.100 0.012 0.000 0.943 152 R CB -0.712 29.592 30.300 0.008 0.000 0.846 152 R HN 0.288 nan 8.270 nan 0.000 0.431 153 A N -0.536 122.242 122.820 -0.069 0.000 1.902 153 A HA -0.166 4.149 4.320 -0.009 0.000 0.217 153 A C 2.213 179.701 177.584 -0.161 0.000 1.181 153 A CA 1.601 53.557 52.037 -0.136 0.000 0.623 153 A CB -1.048 17.814 19.000 -0.230 0.000 0.818 153 A HN 0.565 nan 8.150 nan 0.000 0.443 154 Y N -1.500 118.706 120.300 -0.156 0.000 2.081 154 Y HA -0.288 4.256 4.550 -0.009 0.000 0.280 154 Y C 2.254 178.103 175.900 -0.085 0.000 1.163 154 Y CA 1.931 59.916 58.100 -0.192 0.000 1.135 154 Y CB -0.419 37.828 38.460 -0.355 0.000 0.970 154 Y HN 0.352 nan 8.280 nan 0.000 0.498 155 F N -0.015 120.021 119.950 0.143 0.000 2.259 155 F HA -0.114 4.407 4.527 -0.009 0.000 0.298 155 F C 2.081 177.899 175.800 0.030 0.000 1.088 155 F CA 0.888 58.932 58.000 0.073 0.000 1.358 155 F CB -0.836 38.189 39.000 0.041 0.000 1.040 155 F HN 0.157 nan 8.300 nan 0.000 0.505 156 E N -0.188 120.119 120.200 0.179 0.000 2.333 156 E HA -0.223 4.122 4.350 -0.009 0.000 0.198 156 E C 1.919 178.558 176.600 0.066 0.000 1.007 156 E CA 0.814 57.265 56.400 0.084 0.000 0.845 156 E CB -0.278 29.441 29.700 0.032 0.000 0.766 156 E HN 0.595 nan 8.360 nan 0.000 0.507 157 Q N 0.123 119.972 119.800 0.082 0.000 2.083 157 Q HA -0.010 4.325 4.340 -0.009 0.000 0.198 157 Q C 0.912 176.965 176.000 0.088 0.000 0.969 157 Q CA 0.623 56.467 55.803 0.068 0.000 0.838 157 Q CB 0.281 29.062 28.738 0.071 0.000 0.900 157 Q HN 0.004 nan 8.270 nan 0.000 0.436 158 N N -0.606 118.174 118.700 0.134 0.000 2.726 158 N HA 0.158 4.893 4.740 -0.009 0.000 0.253 158 N C -2.432 173.147 175.510 0.115 0.000 1.530 158 N CA -1.301 51.820 53.050 0.118 0.000 0.772 158 N CB 1.307 39.875 38.487 0.134 0.000 1.220 158 N HN -0.096 nan 8.380 nan 0.000 0.508 159 P HA 0.031 nan 4.420 nan 0.000 0.218 159 P C -1.448 175.796 177.300 -0.094 0.000 1.149 159 P CA 0.757 63.851 63.100 -0.011 0.000 0.817 159 P CB -0.275 31.408 31.700 -0.029 0.000 0.785 160 P HA -0.165 nan 4.420 nan 0.000 0.217 160 P C 1.077 178.373 177.300 -0.006 0.000 1.151 160 P CA 1.259 64.373 63.100 0.023 0.000 0.849 160 P CB -0.678 31.057 31.700 0.059 0.000 0.787 161 C N -1.379 117.907 119.300 -0.023 0.000 2.422 161 C HA -0.065 4.389 4.460 -0.009 0.000 0.286 161 C C 2.543 177.400 174.990 -0.222 0.000 1.412 161 C CA 0.462 59.475 59.018 -0.007 0.000 1.786 161 C CB -1.736 26.097 27.740 0.156 0.000 1.835 161 C HN 0.284 nan 8.230 nan 0.000 0.533 162 R N -0.873 119.294 120.500 -0.554 0.000 2.193 162 R HA -0.166 4.169 4.340 -0.009 0.000 0.229 162 R C 1.961 177.907 176.300 -0.590 0.000 1.110 162 R CA 1.499 57.061 56.100 -0.896 0.000 0.988 162 R CB -0.211 29.607 30.300 -0.804 0.000 0.871 162 R HN 0.693 nan 8.270 nan 0.000 0.458 163 W N 0.374 121.437 121.300 -0.395 0.000 2.381 163 W HA -0.161 4.493 4.660 -0.009 0.000 0.301 163 W C 2.041 178.390 176.519 -0.284 0.000 1.205 163 W CA 0.051 57.149 57.345 -0.411 0.000 1.285 163 W CB -0.278 28.993 29.460 -0.315 0.000 1.133 163 W HN 0.096 nan 8.180 nan 0.000 0.521 164 L N 0.241 121.495 121.223 0.052 0.000 2.079 164 L HA -0.219 4.116 4.340 -0.009 0.000 0.210 164 L C 2.510 179.355 176.870 -0.041 0.000 1.081 164 L CA 2.484 57.325 54.840 0.002 0.000 0.752 164 L CB -1.282 40.793 42.059 0.026 0.000 0.896 164 L HN -0.075 nan 8.230 nan 0.000 0.433 165 S N -0.736 114.963 115.700 -0.001 0.000 2.356 165 S HA -0.215 4.250 4.470 -0.009 0.000 0.223 165 S C 1.993 176.632 174.600 0.066 0.000 1.032 165 S CA 1.722 59.997 58.200 0.124 0.000 1.005 165 S CB -0.280 63.148 63.200 0.380 0.000 0.867 165 S HN 0.582 nan 8.310 nan 0.000 0.449 166 M N 0.864 120.382 119.600 -0.137 0.000 2.296 166 M HA -0.032 4.443 4.480 -0.009 0.000 0.265 166 M C 2.390 178.756 176.300 0.109 0.000 1.064 166 M CA 1.119 56.294 55.300 -0.208 0.000 1.109 166 M CB -0.584 31.647 32.600 -0.615 0.000 1.396 166 M HN 0.237 nan 8.290 nan 0.000 0.430 167 S N 1.125 116.929 115.700 0.173 0.000 2.343 167 S HA -0.066 4.399 4.470 -0.009 0.000 0.219 167 S C 1.920 176.583 174.600 0.104 0.000 1.033 167 S CA 1.085 59.411 58.200 0.211 0.000 1.014 167 S CB -0.180 63.099 63.200 0.132 0.000 0.915 167 S HN 0.303 nan 8.310 nan 0.000 0.435 168 I N 1.942 122.518 120.570 0.010 0.000 2.226 168 I HA -0.116 4.048 4.170 -0.009 0.000 0.245 168 I C 2.408 178.545 176.117 0.033 0.000 1.100 168 I CA 1.336 62.662 61.300 0.043 0.000 1.374 168 I CB -1.162 36.781 38.000 -0.095 0.000 1.057 168 I HN 0.295 nan 8.210 nan 0.000 0.413 169 K N 0.780 121.189 120.400 0.016 0.000 2.103 169 K HA -0.209 4.105 4.320 -0.009 0.000 0.207 169 K C 2.345 178.912 176.600 -0.056 0.000 1.048 169 K CA 1.212 57.483 56.287 -0.027 0.000 0.930 169 K CB -0.008 32.553 32.500 0.103 0.000 0.716 169 K HN 0.171 nan 8.250 nan 0.000 0.444 170 R N -0.219 120.288 120.500 0.013 0.000 2.062 170 R HA -0.153 4.182 4.340 -0.009 0.000 0.229 170 R C 2.159 178.439 176.300 -0.033 0.000 1.128 170 R CA 1.566 57.663 56.100 -0.005 0.000 0.960 170 R CB -0.673 29.639 30.300 0.020 0.000 0.855 170 R HN 0.347 nan 8.270 nan 0.000 0.432 171 W N 2.130 123.337 121.300 -0.156 0.000 2.318 171 W HA -0.272 4.383 4.660 -0.008 0.000 0.313 171 W C 2.279 178.660 176.519 -0.229 0.000 1.221 171 W CA 2.688 59.934 57.345 -0.166 0.000 1.266 171 W CB -0.561 28.818 29.460 -0.135 0.000 1.150 171 W HN 0.217 nan 8.180 nan 0.000 0.496 172 S N -0.156 115.213 115.700 -0.551 0.000 2.419 172 S HA -0.198 4.267 4.470 -0.009 0.000 0.233 172 S C 1.748 175.940 174.600 -0.681 0.000 1.016 172 S CA 1.521 59.107 58.200 -1.023 0.000 0.974 172 S CB -0.510 61.886 63.200 -1.340 0.000 0.786 172 S HN 0.433 nan 8.310 nan 0.000 0.492 173 K N 1.020 121.169 120.400 -0.420 0.000 2.076 173 K HA 0.060 4.375 4.320 -0.009 0.000 0.204 173 K C 2.604 179.034 176.600 -0.284 0.000 1.051 173 K CA 1.280 57.406 56.287 -0.269 0.000 0.949 173 K CB -0.175 32.237 32.500 -0.146 0.000 0.726 173 K HN 0.498 nan 8.250 nan 0.000 0.443 174 Q N -0.250 119.363 119.800 -0.311 0.000 2.291 174 Q HA -0.117 4.218 4.340 -0.009 0.000 0.206 174 Q C 1.535 177.330 176.000 -0.342 0.000 0.976 174 Q CA 1.724 57.369 55.803 -0.263 0.000 0.875 174 Q CB 0.006 28.627 28.738 -0.194 0.000 0.927 174 Q HN 0.429 nan 8.270 nan 0.000 0.450 175 T N -4.449 109.759 114.554 -0.576 0.000 3.037 175 T HA 0.317 4.662 4.350 -0.009 0.000 0.251 175 T C 1.435 175.778 174.700 -0.595 0.000 1.079 175 T CA 0.390 62.061 62.100 -0.715 0.000 1.067 175 T CB 0.742 68.856 68.868 -1.257 0.000 0.948 175 T HN 0.402 nan 8.240 nan 0.000 0.496 176 G N 1.373 109.924 108.800 -0.416 0.000 2.176 176 G HA2 -0.271 3.684 3.960 -0.009 0.000 0.253 176 G HA3 -0.271 3.684 3.960 -0.009 0.000 0.253 176 G C 0.750 175.525 174.900 -0.208 0.000 0.979 176 G CA 0.318 45.269 45.100 -0.249 0.000 0.641 176 G HN 0.521 nan 8.290 nan 0.000 0.530 177 L N 0.452 121.481 121.223 -0.322 0.000 2.093 177 L HA 0.094 4.428 4.340 -0.009 0.000 0.208 177 L C 1.614 178.508 176.870 0.041 0.000 1.085 177 L CA 0.791 55.551 54.840 -0.133 0.000 0.755 177 L CB -0.303 41.654 42.059 -0.169 0.000 0.904 177 L HN 0.331 nan 8.230 nan 0.000 0.435 178 N N 0.951 119.625 118.700 -0.044 0.000 2.468 178 N HA -0.008 4.726 4.740 -0.009 0.000 0.265 178 N C 0.856 176.406 175.510 0.068 0.000 1.199 178 N CA 0.567 53.661 53.050 0.073 0.000 0.928 178 N CB 1.640 40.089 38.487 -0.063 0.000 1.059 178 N HN 0.122 nan 8.380 nan 0.000 0.467 179 A N 2.837 125.731 122.820 0.122 0.000 2.178 179 A HA -0.141 4.174 4.320 -0.009 0.000 0.218 179 A C 2.026 179.648 177.584 0.064 0.000 1.157 179 A CA 1.552 53.640 52.037 0.086 0.000 0.689 179 A CB -0.454 18.607 19.000 0.101 0.000 0.787 179 A HN 0.791 nan 8.150 nan 0.000 0.465 180 S N -1.196 114.541 115.700 0.062 0.000 2.481 180 S HA 0.102 4.567 4.470 -0.009 0.000 0.231 180 S C 0.470 175.081 174.600 0.018 0.000 0.996 180 S CA 0.567 58.794 58.200 0.044 0.000 0.942 180 S CB -0.435 62.793 63.200 0.046 0.000 0.768 180 S HN 0.135 nan 8.310 nan 0.000 0.520 181 V N 4.287 124.204 119.914 0.004 0.000 2.398 181 V HA 0.327 4.442 4.120 -0.009 0.000 0.286 181 V C 0.117 176.207 176.094 -0.007 0.000 1.026 181 V CA -1.299 60.991 62.300 -0.016 0.000 0.868 181 V CB 1.350 33.141 31.823 -0.052 0.000 0.982 181 V HN 0.409 nan 8.190 nan 0.000 0.443 182 I N 4.235 124.803 120.570 -0.004 0.000 3.045 182 I HA 0.097 4.262 4.170 -0.009 0.000 0.306 182 I C 1.437 177.558 176.117 0.007 0.000 1.232 182 I CA 1.461 62.763 61.300 0.004 0.000 1.415 182 I CB -1.630 36.371 38.000 0.002 0.000 1.364 182 I HN 0.997 nan 8.210 nan 0.000 0.538 183 G N 4.154 112.966 108.800 0.020 0.000 2.194 183 G HA2 -0.156 3.799 3.960 -0.009 0.000 0.236 183 G HA3 -0.156 3.799 3.960 -0.009 0.000 0.236 183 G C 0.599 175.523 174.900 0.041 0.000 0.987 183 G CA -0.137 44.985 45.100 0.036 0.000 0.635 183 G HN 1.150 nan 8.290 nan 0.000 0.520 184 G N 0.192 109.007 108.800 0.026 0.000 2.441 184 G HA2 0.556 4.511 3.960 -0.009 0.000 0.243 184 G HA3 0.556 4.511 3.960 -0.009 0.000 0.243 184 G C 1.001 175.928 174.900 0.045 0.000 1.281 184 G CA 1.056 46.175 45.100 0.031 0.000 0.854 184 G HN 1.305 nan 8.290 nan 0.000 0.560 185 S N 0.814 116.543 115.700 0.048 0.000 2.575 185 S HA 0.254 4.719 4.470 -0.009 0.000 0.230 185 S C 0.583 175.201 174.600 0.031 0.000 1.062 185 S CA -0.153 58.066 58.200 0.032 0.000 0.913 185 S CB 0.209 63.414 63.200 0.007 0.000 0.837 185 S HN 0.448 nan 8.310 nan 0.000 0.487 186 I N 3.581 124.175 120.570 0.040 0.000 2.378 186 I HA 0.362 4.526 4.170 -0.009 0.000 0.291 186 I C 0.230 176.441 176.117 0.158 0.000 0.992 186 I CA -0.772 60.524 61.300 -0.007 0.000 1.154 186 I CB 1.895 39.679 38.000 -0.360 0.000 1.315 186 I HN 0.085 nan 8.210 nan 0.000 0.448 187 T N 0.987 115.637 114.554 0.158 0.000 2.900 187 T HA 0.055 4.400 4.350 -0.009 0.000 0.307 187 T C 1.260 176.186 174.700 0.376 0.000 1.065 187 T CA -0.329 61.920 62.100 0.248 0.000 1.105 187 T CB 1.017 70.040 68.868 0.257 0.000 0.979 187 T HN 0.721 nan 8.240 nan 0.000 0.544 188 S N 1.047 116.976 115.700 0.383 0.000 2.469 188 S HA -0.148 4.317 4.470 -0.009 0.000 0.238 188 S C 1.548 176.402 174.600 0.424 0.000 0.998 188 S CA 0.601 59.060 58.200 0.431 0.000 0.957 188 S CB -1.004 62.355 63.200 0.266 0.000 0.764 188 S HN 0.833 nan 8.310 nan 0.000 0.514 189 Y N 2.976 123.416 120.300 0.232 0.000 2.220 189 Y HA 0.157 4.702 4.550 -0.008 0.000 0.291 189 Y C 2.376 178.374 175.900 0.164 0.000 1.129 189 Y CA 0.844 59.054 58.100 0.182 0.000 1.161 189 Y CB -1.068 37.482 38.460 0.151 0.000 0.997 189 Y HN 0.208 nan 8.280 nan 0.000 0.522 190 G N -0.417 108.355 108.800 -0.046 0.000 2.450 190 G HA2 -0.281 3.674 3.960 -0.009 0.000 0.220 190 G HA3 -0.281 3.674 3.960 -0.009 0.000 0.220 190 G C 1.434 176.232 174.900 -0.171 0.000 1.130 190 G CA 0.963 45.940 45.100 -0.205 0.000 0.760 190 G HN 0.455 nan 8.290 nan 0.000 0.557 191 F N 0.842 120.823 119.950 0.052 0.000 2.234 191 F HA 0.034 4.555 4.527 -0.009 0.000 0.299 191 F C 2.499 178.370 175.800 0.118 0.000 1.087 191 F CA 1.195 59.261 58.000 0.111 0.000 1.340 191 F CB -0.357 38.736 39.000 0.156 0.000 1.031 191 F HN 0.131 nan 8.300 nan 0.000 0.500 192 N N 0.145 118.994 118.700 0.249 0.000 2.244 192 N HA -0.128 4.607 4.740 -0.009 0.000 0.183 192 N C 1.793 177.340 175.510 0.062 0.000 1.016 192 N CA 0.710 53.871 53.050 0.186 0.000 0.866 192 N CB -0.155 38.432 38.487 0.167 0.000 0.980 192 N HN 0.206 nan 8.380 nan 0.000 0.430 193 L N 0.215 121.393 121.223 -0.076 0.000 2.093 193 L HA -0.090 4.245 4.340 -0.009 0.000 0.208 193 L C 2.178 179.085 176.870 0.062 0.000 1.085 193 L CA 0.840 55.618 54.840 -0.104 0.000 0.755 193 L CB -0.326 41.577 42.059 -0.259 0.000 0.904 193 L HN 0.271 nan 8.230 nan 0.000 0.435 194 M N -0.955 118.704 119.600 0.099 0.000 2.086 194 M HA -0.176 4.299 4.480 -0.009 0.000 0.261 194 M C 2.362 179.048 176.300 0.644 0.000 1.067 194 M CA 1.390 56.834 55.300 0.240 0.000 1.116 194 M CB -0.507 32.022 32.600 -0.119 0.000 1.348 194 M HN 0.058 nan 8.290 nan 0.000 0.407 195 V N 0.164 120.417 119.914 0.565 0.000 2.237 195 V HA -0.226 3.889 4.120 -0.009 0.000 0.245 195 V C 2.435 178.788 176.094 0.433 0.000 1.046 195 V CA 1.798 64.463 62.300 0.609 0.000 1.007 195 V CB -0.595 31.451 31.823 0.372 0.000 0.638 195 V HN 0.274 nan 8.190 nan 0.000 0.445 196 V N -0.757 119.257 119.914 0.167 0.000 2.287 196 V HA -0.340 3.775 4.120 -0.009 0.000 0.248 196 V C 2.177 178.246 176.094 -0.042 0.000 1.053 196 V CA 2.676 64.911 62.300 -0.108 0.000 1.027 196 V CB -0.926 30.604 31.823 -0.488 0.000 0.646 196 V HN 0.674 nan 8.190 nan 0.000 0.447 197 Y N 0.308 120.609 120.300 0.001 0.000 2.070 197 Y HA -0.365 4.180 4.550 -0.009 0.000 0.280 197 Y C 2.560 178.442 175.900 -0.029 0.000 1.148 197 Y CA 2.191 60.306 58.100 0.025 0.000 1.125 197 Y CB -0.740 37.786 38.460 0.111 0.000 0.975 197 Y HN 0.344 nan 8.280 nan 0.000 0.492 198 Y N 0.575 120.879 120.300 0.005 0.000 2.069 198 Y HA -0.350 4.195 4.550 -0.009 0.000 0.278 198 Y C 2.088 177.802 175.900 -0.310 0.000 1.175 198 Y CA 2.309 60.139 58.100 -0.450 0.000 1.134 198 Y CB -0.913 37.525 38.460 -0.037 0.000 0.965 198 Y HN 0.240 nan 8.280 nan 0.000 0.498 199 L N -0.874 120.138 121.223 -0.352 0.000 2.083 199 L HA -0.229 4.106 4.340 -0.009 0.000 0.209 199 L C 2.407 179.103 176.870 -0.289 0.000 1.083 199 L CA 0.705 55.341 54.840 -0.340 0.000 0.752 199 L CB -0.615 41.461 42.059 0.028 0.000 0.899 199 L HN 0.304 nan 8.230 nan 0.000 0.433 200 L N -0.507 120.560 121.223 -0.261 0.000 2.012 200 L HA -0.239 4.095 4.340 -0.009 0.000 0.210 200 L C 2.703 179.382 176.870 -0.319 0.000 1.073 200 L CA 1.705 56.417 54.840 -0.214 0.000 0.748 200 L CB -1.038 40.922 42.059 -0.165 0.000 0.891 200 L HN 0.292 nan 8.230 nan 0.000 0.431 201 Q N -0.547 118.947 119.800 -0.510 0.000 2.124 201 Q HA -0.110 4.225 4.340 -0.009 0.000 0.202 201 Q C 1.932 177.692 176.000 -0.400 0.000 0.977 201 Q CA 1.090 56.609 55.803 -0.473 0.000 0.850 201 Q CB -0.315 28.056 28.738 -0.611 0.000 0.901 201 Q HN 0.387 nan 8.270 nan 0.000 0.429 202 R N 0.793 120.965 120.500 -0.547 0.000 2.356 202 R HA 0.117 4.452 4.340 -0.009 0.000 0.234 202 R C 0.027 176.010 176.300 -0.528 0.000 0.929 202 R CA -0.162 55.607 56.100 -0.552 0.000 1.084 202 R CB -0.187 29.654 30.300 -0.764 0.000 1.105 202 R HN 0.325 nan 8.270 nan 0.000 0.515 203 N N 0.685 119.185 118.700 -0.332 0.000 2.713 203 N HA -0.209 4.526 4.740 -0.009 0.000 0.251 203 N C 0.394 175.831 175.510 -0.121 0.000 1.117 203 N CA 0.711 53.649 53.050 -0.188 0.000 0.770 203 N CB -0.894 37.508 38.487 -0.142 0.000 1.137 203 N HN 0.416 nan 8.380 nan 0.000 0.566 204 H N -0.205 118.804 119.070 -0.102 0.000 2.546 204 H HA 0.219 4.771 4.556 -0.007 0.000 0.277 204 H C 1.022 176.351 175.328 0.001 0.000 1.004 204 H CA 0.855 56.872 56.048 -0.051 0.000 1.231 204 H CB 0.495 30.212 29.762 -0.076 0.000 1.382 204 H HN 0.330 nan 8.280 nan 0.000 0.580 205 L N 0.282 121.568 121.223 0.104 0.000 2.424 205 L HA 0.290 4.625 4.340 -0.009 0.000 0.258 205 L C -0.440 176.507 176.870 0.129 0.000 0.995 205 L CA -0.922 54.000 54.840 0.136 0.000 0.821 205 L CB 2.598 44.759 42.059 0.171 0.000 1.383 205 L HN -0.187 nan 8.230 nan 0.000 0.410 206 Q N 1.425 121.316 119.800 0.152 0.000 2.290 206 Q HA 0.334 4.669 4.340 -0.009 0.000 0.259 206 Q C -0.824 175.296 176.000 0.200 0.000 0.941 206 Q CA -0.609 55.276 55.803 0.137 0.000 0.912 206 Q CB 2.177 30.956 28.738 0.069 0.000 1.244 206 Q HN 0.388 nan 8.270 nan 0.000 0.441 207 F N 2.890 122.899 119.950 0.098 0.000 2.602 207 F HA 0.018 4.542 4.527 -0.006 0.000 0.385 207 F C -0.368 175.440 175.800 0.013 0.000 1.063 207 F CA 0.169 58.246 58.000 0.128 0.000 1.233 207 F CB 0.478 39.522 39.000 0.073 0.000 1.067 207 F HN 0.176 nan 8.300 nan 0.000 0.564 208 V N 8.794 128.195 119.914 -0.855 0.000 2.350 208 V HA 0.288 4.403 4.120 -0.009 0.000 0.285 208 V C -2.131 173.345 176.094 -1.030 0.000 1.014 208 V CA -1.934 59.889 62.300 -0.795 0.000 0.831 208 V CB 1.320 32.611 31.823 -0.888 0.000 1.000 208 V HN 0.623 nan 8.190 nan 0.000 0.433 209 P HA 0.183 nan 4.420 nan 0.000 0.266 209 P C -2.167 175.032 177.300 -0.169 0.000 1.215 209 P CA -1.287 61.656 63.100 -0.262 0.000 0.763 209 P CB 0.358 32.088 31.700 0.050 0.000 0.806 210 P HA -0.179 nan 4.420 nan 0.000 0.221 210 P C 1.282 178.669 177.300 0.146 0.000 1.145 210 P CA 1.472 64.567 63.100 -0.009 0.000 0.795 210 P CB -0.196 31.367 31.700 -0.229 0.000 0.775 211 S N -1.658 114.094 115.700 0.087 0.000 2.607 211 S HA -0.062 4.403 4.470 -0.009 0.000 0.224 211 S C 1.625 176.254 174.600 0.048 0.000 0.969 211 S CA 1.167 59.425 58.200 0.096 0.000 0.927 211 S CB -1.584 61.658 63.200 0.071 0.000 0.772 211 S HN 0.276 nan 8.310 nan 0.000 0.533 212 T N -0.453 114.110 114.554 0.013 0.000 3.100 212 T HA 0.315 4.660 4.350 -0.009 0.000 0.253 212 T C 0.603 175.287 174.700 -0.027 0.000 1.118 212 T CA -0.282 61.807 62.100 -0.019 0.000 1.058 212 T CB -0.472 68.364 68.868 -0.054 0.000 0.953 212 T HN 0.311 nan 8.240 nan 0.000 0.515 213 I N 3.135 123.703 120.570 -0.004 0.000 2.294 213 I HA 0.360 4.525 4.170 -0.009 0.000 0.295 213 I C -0.251 175.820 176.117 -0.077 0.000 1.098 213 I CA -0.667 60.609 61.300 -0.040 0.000 1.277 213 I CB 0.235 38.227 38.000 -0.014 0.000 1.434 213 I HN 0.196 nan 8.210 nan 0.000 0.498 214 D N 6.050 126.399 120.400 -0.084 0.000 2.349 214 D HA 0.137 4.772 4.640 -0.009 0.000 0.232 214 D C 1.296 177.515 176.300 -0.135 0.000 1.071 214 D CA -0.360 53.584 54.000 -0.093 0.000 0.832 214 D CB 2.236 43.000 40.800 -0.059 0.000 1.086 214 D HN 0.362 nan 8.370 nan 0.000 0.504 215 V N 2.179 121.982 119.914 -0.184 0.000 2.794 215 V HA -0.179 3.935 4.120 -0.009 0.000 0.260 215 V C 1.805 177.752 176.094 -0.244 0.000 1.103 215 V CA 2.027 64.160 62.300 -0.280 0.000 1.125 215 V CB -0.545 31.096 31.823 -0.305 0.000 0.702 215 V HN 0.428 nan 8.190 nan 0.000 0.494 216 S N 0.723 116.349 115.700 -0.124 0.000 2.439 216 S HA 0.013 4.478 4.470 -0.009 0.000 0.224 216 S C 2.043 176.625 174.600 -0.031 0.000 1.029 216 S CA 0.652 58.821 58.200 -0.052 0.000 0.946 216 S CB -0.251 62.932 63.200 -0.027 0.000 0.797 216 S HN 0.720 nan 8.310 nan 0.000 0.504 217 R N 1.194 121.665 120.500 -0.049 0.000 2.276 217 R HA 0.174 4.509 4.340 -0.009 0.000 0.196 217 R C 0.677 176.958 176.300 -0.031 0.000 0.961 217 R CA 0.428 56.510 56.100 -0.031 0.000 1.024 217 R CB -0.196 30.083 30.300 -0.036 0.000 0.940 217 R HN 0.482 nan 8.270 nan 0.000 0.480 218 V N -0.029 119.846 119.914 -0.065 0.000 2.546 218 V HA 0.230 4.345 4.120 -0.009 0.000 0.284 218 V C -0.002 176.101 176.094 0.015 0.000 1.050 218 V CA -0.861 61.403 62.300 -0.061 0.000 0.981 218 V CB 1.442 33.182 31.823 -0.137 0.000 0.990 218 V HN 0.048 nan 8.190 nan 0.000 0.474 219 E N 6.001 126.229 120.200 0.046 0.000 2.220 219 E HA 0.231 4.575 4.350 -0.009 0.000 0.272 219 E C -1.551 175.159 176.600 0.182 0.000 1.099 219 E CA -1.587 54.873 56.400 0.100 0.000 0.907 219 E CB 1.177 30.914 29.700 0.062 0.000 1.022 219 E HN 0.654 nan 8.360 nan 0.000 0.428 220 P HA -0.214 nan 4.420 nan 0.000 0.222 220 P C -0.188 177.238 177.300 0.211 0.000 1.155 220 P CA 1.229 64.551 63.100 0.370 0.000 0.890 220 P CB 0.170 31.896 31.700 0.043 0.000 0.790 221 L N -1.018 120.279 121.223 0.122 0.000 2.529 221 L HA 0.448 4.783 4.340 -0.009 0.000 0.258 221 L C -2.645 174.266 176.870 0.068 0.000 1.032 221 L CA -2.385 52.506 54.840 0.086 0.000 0.899 221 L CB 1.071 43.176 42.059 0.077 0.000 1.174 221 L HN -0.227 nan 8.230 nan 0.000 0.458 222 P HA 0.212 nan 4.420 nan 0.000 0.269 222 P C -2.567 174.764 177.300 0.051 0.000 1.217 222 P CA -0.690 62.438 63.100 0.048 0.000 0.783 222 P CB -0.462 31.260 31.700 0.036 0.000 0.898 223 P HA -0.007 nan 4.420 nan 0.000 0.270 223 P C 0.182 177.528 177.300 0.077 0.000 1.223 223 P CA 0.114 63.251 63.100 0.062 0.000 0.785 223 P CB 0.271 31.998 31.700 0.045 0.000 0.923 224 H N 1.779 120.857 119.070 0.014 0.000 2.928 224 H HA 0.117 4.668 4.556 -0.008 0.000 0.338 224 H C -0.877 174.458 175.328 0.010 0.000 1.047 224 H CA 0.126 56.181 56.048 0.012 0.000 1.435 224 H CB 0.285 30.050 29.762 0.006 0.000 1.428 224 H HN 0.279 nan 8.280 nan 0.000 0.590 225 L N 8.635 129.501 121.223 -0.596 0.000 2.324 225 L HA 0.279 4.613 4.340 -0.009 0.000 0.274 225 L C -2.187 174.329 176.870 -0.590 0.000 1.012 225 L CA -1.922 52.657 54.840 -0.435 0.000 0.859 225 L CB 1.730 43.671 42.059 -0.196 0.000 1.224 225 L HN 0.605 nan 8.230 nan 0.000 0.429 226 P HA 0.019 nan 4.420 nan 0.000 0.267 226 P C -0.655 176.563 177.300 -0.137 0.000 1.205 226 P CA 0.081 63.067 63.100 -0.191 0.000 0.765 226 P CB 0.583 32.278 31.700 -0.009 0.000 0.828 227 L N 3.449 124.619 121.223 -0.088 0.000 2.360 227 L HA 0.213 4.548 4.340 -0.009 0.000 0.265 227 L C 0.183 177.070 176.870 0.029 0.000 1.066 227 L CA -0.681 54.078 54.840 -0.135 0.000 0.929 227 L CB 0.235 42.144 42.059 -0.250 0.000 1.306 227 L HN 0.300 nan 8.230 nan 0.000 0.434 228 E N 2.868 123.106 120.200 0.064 0.000 2.406 228 E HA -0.055 4.290 4.350 -0.009 0.000 0.258 228 E C -0.007 176.780 176.600 0.312 0.000 1.043 228 E CA 0.394 56.883 56.400 0.147 0.000 0.929 228 E CB 0.334 30.093 29.700 0.098 0.000 0.969 228 E HN 0.332 nan 8.360 nan 0.000 0.462 229 E N 5.303 125.675 120.200 0.287 0.000 2.415 229 E HA 0.020 4.365 4.350 -0.009 0.000 0.260 229 E C -1.830 174.819 176.600 0.082 0.000 1.016 229 E CA -1.662 54.879 56.400 0.235 0.000 0.924 229 E CB 0.410 30.190 29.700 0.132 0.000 0.961 229 E HN 0.318 nan 8.360 nan 0.000 0.459 230 P HA -0.104 nan 4.420 nan 0.000 0.264 230 P C -0.311 176.973 177.300 -0.027 0.000 1.179 230 P CA 0.222 63.299 63.100 -0.038 0.000 0.763 230 P CB 0.939 32.538 31.700 -0.169 0.000 0.806 231 A N 3.071 125.891 122.820 -0.000 0.000 1.935 231 A HA -0.095 4.219 4.320 -0.009 0.000 0.214 231 A C 1.214 178.790 177.584 -0.013 0.000 1.178 231 A CA 1.123 53.160 52.037 -0.001 0.000 0.640 231 A CB -0.746 18.261 19.000 0.012 0.000 0.825 231 A HN 0.607 nan 8.150 nan 0.000 0.447 232 D N 0.089 120.480 120.400 -0.016 0.000 2.494 232 D HA 0.115 4.750 4.640 -0.009 0.000 0.249 232 D C 0.035 176.317 176.300 -0.029 0.000 1.223 232 D CA 0.571 54.562 54.000 -0.016 0.000 0.865 232 D CB -0.964 39.831 40.800 -0.009 0.000 0.974 232 D HN 0.614 nan 8.370 nan 0.000 0.491 233 E N -2.201 117.975 120.200 -0.040 0.000 3.547 233 E HA -0.242 4.103 4.350 -0.009 0.000 0.300 233 E C 1.206 177.765 176.600 -0.069 0.000 0.857 233 E CA 0.694 57.065 56.400 -0.048 0.000 1.039 233 E CB -1.898 27.783 29.700 -0.032 0.000 1.524 233 E HN 0.537 nan 8.360 nan 0.000 0.457 234 G N -0.649 108.099 108.800 -0.086 0.000 2.157 234 G HA2 -0.345 3.610 3.960 -0.009 0.000 0.239 234 G HA3 -0.345 3.610 3.960 -0.009 0.000 0.239 234 G C 0.750 175.613 174.900 -0.060 0.000 0.982 234 G CA 0.346 45.383 45.100 -0.105 0.000 0.650 234 G HN 0.283 nan 8.290 nan 0.000 0.527 235 L N 1.420 122.621 121.223 -0.037 0.000 1.956 235 L HA -0.006 4.329 4.340 -0.009 0.000 0.216 235 L C 2.903 179.771 176.870 -0.003 0.000 1.073 235 L CA 3.389 58.220 54.840 -0.015 0.000 0.762 235 L CB -0.568 41.488 42.059 -0.006 0.000 0.889 235 L HN 0.649 nan 8.230 nan 0.000 0.433 236 E N -0.582 119.617 120.200 -0.001 0.000 2.058 236 E HA -0.290 4.054 4.350 -0.009 0.000 0.194 236 E C 2.281 178.890 176.600 0.016 0.000 0.997 236 E CA 1.926 58.333 56.400 0.011 0.000 0.801 236 E CB -0.938 28.762 29.700 0.000 0.000 0.746 236 E HN 0.536 nan 8.360 nan 0.000 0.450 237 L N 0.949 122.171 121.223 -0.003 0.000 2.079 237 L HA -0.089 4.245 4.340 -0.009 0.000 0.210 237 L C 2.337 179.212 176.870 0.007 0.000 1.081 237 L CA 2.310 57.151 54.840 0.001 0.000 0.752 237 L CB -1.136 40.896 42.059 -0.046 0.000 0.896 237 L HN 0.460 nan 8.230 nan 0.000 0.433 238 G N -1.281 107.518 108.800 -0.002 0.000 2.403 238 G HA2 -0.208 3.747 3.960 -0.009 0.000 0.216 238 G HA3 -0.208 3.747 3.960 -0.009 0.000 0.216 238 G C 1.438 176.357 174.900 0.032 0.000 1.154 238 G CA 0.994 46.096 45.100 0.004 0.000 0.784 238 G HN 0.423 nan 8.290 nan 0.000 0.538 239 T N 0.660 115.243 114.554 0.049 0.000 2.770 239 T HA -0.075 4.270 4.350 -0.009 0.000 0.263 239 T C 2.349 177.130 174.700 0.135 0.000 1.039 239 T CA 1.235 63.384 62.100 0.081 0.000 1.142 239 T CB -0.255 68.661 68.868 0.080 0.000 0.868 239 T HN 0.270 nan 8.240 nan 0.000 0.435 240 Q N 0.313 120.200 119.800 0.145 0.000 2.077 240 Q HA -0.131 4.203 4.340 -0.009 0.000 0.206 240 Q C 2.535 178.635 176.000 0.168 0.000 0.989 240 Q CA 1.430 57.366 55.803 0.221 0.000 0.853 240 Q CB -0.482 28.356 28.738 0.167 0.000 0.907 240 Q HN 0.333 nan 8.270 nan 0.000 0.418 241 V N 0.849 120.812 119.914 0.082 0.000 2.270 241 V HA -0.268 3.846 4.120 -0.009 0.000 0.245 241 V C 2.226 178.383 176.094 0.106 0.000 1.043 241 V CA 1.563 63.888 62.300 0.042 0.000 1.014 241 V CB -0.490 31.320 31.823 -0.023 0.000 0.645 241 V HN 0.371 nan 8.190 nan 0.000 0.447 242 L N -0.066 121.211 121.223 0.089 0.000 2.046 242 L HA -0.213 4.121 4.340 -0.009 0.000 0.208 242 L C 2.402 179.369 176.870 0.163 0.000 1.077 242 L CA 2.071 56.973 54.840 0.102 0.000 0.747 242 L CB -0.649 41.454 42.059 0.073 0.000 0.896 242 L HN 0.432 nan 8.230 nan 0.000 0.432 243 D N -0.083 120.427 120.400 0.184 0.000 2.097 243 D HA -0.277 4.358 4.640 -0.009 0.000 0.195 243 D C 2.030 178.439 176.300 0.181 0.000 0.989 243 D CA 1.215 55.368 54.000 0.255 0.000 0.827 243 D CB -0.114 40.887 40.800 0.336 0.000 0.966 243 D HN 0.228 nan 8.370 nan 0.000 0.456 244 F N 0.579 120.382 119.950 -0.244 0.000 2.091 244 F HA -0.156 4.367 4.527 -0.008 0.000 0.299 244 F C 1.941 177.725 175.800 -0.026 0.000 1.103 244 F CA 1.389 59.052 58.000 -0.562 0.000 1.228 244 F CB -0.155 38.557 39.000 -0.479 0.000 0.984 244 F HN 0.003 nan 8.300 nan 0.000 0.477 245 L N -0.779 120.531 121.223 0.146 0.000 2.109 245 L HA -0.186 4.149 4.340 -0.009 0.000 0.207 245 L C 2.455 179.383 176.870 0.097 0.000 1.086 245 L CA 1.435 56.327 54.840 0.086 0.000 0.760 245 L CB -1.032 41.078 42.059 0.085 0.000 0.910 245 L HN 0.227 nan 8.230 nan 0.000 0.437 246 H N -0.054 119.073 119.070 0.095 0.000 2.321 246 H HA -0.268 4.282 4.556 -0.010 0.000 0.300 246 H C 2.034 177.446 175.328 0.140 0.000 1.087 246 H CA 1.975 58.117 56.048 0.156 0.000 1.319 246 H CB -0.245 29.625 29.762 0.181 0.000 1.379 246 H HN 0.222 nan 8.280 nan 0.000 0.501 247 F N 0.010 119.906 119.950 -0.091 0.000 2.043 247 F HA -0.237 4.283 4.527 -0.011 0.000 0.297 247 F C 1.711 177.351 175.800 -0.267 0.000 1.121 247 F CA 1.783 59.653 58.000 -0.218 0.000 1.199 247 F CB -0.636 38.202 39.000 -0.270 0.000 0.968 247 F HN 0.175 nan 8.300 nan 0.000 0.478 248 F N -0.153 119.794 119.950 -0.005 0.000 2.661 248 F HA 0.015 4.538 4.527 -0.006 0.000 0.298 248 F C 1.945 177.773 175.800 0.047 0.000 1.137 248 F CA 0.602 58.634 58.000 0.053 0.000 1.454 248 F CB -0.471 38.557 39.000 0.046 0.000 1.103 248 F HN -0.005 nan 8.300 nan 0.000 0.577 249 L N -1.549 119.648 121.223 -0.043 0.000 2.249 249 L HA -0.045 4.290 4.340 -0.009 0.000 0.207 249 L C 1.688 178.239 176.870 -0.533 0.000 1.090 249 L CA 0.935 55.576 54.840 -0.332 0.000 0.802 249 L CB -0.130 41.578 42.059 -0.586 0.000 0.947 249 L HN 0.192 nan 8.230 nan 0.000 0.453 250 H N -2.237 116.709 119.070 -0.207 0.000 3.622 250 H HA 0.228 4.779 4.556 -0.009 0.000 0.259 250 H C 0.988 176.142 175.328 -0.290 0.000 1.145 250 H CA 0.140 56.031 56.048 -0.261 0.000 1.178 250 H CB 1.011 30.549 29.762 -0.374 0.000 1.542 250 H HN 0.301 nan 8.280 nan 0.000 0.586 251 E N 0.093 120.105 120.200 -0.314 0.000 2.357 251 E HA 0.047 4.392 4.350 -0.009 0.000 0.202 251 E C -0.055 176.255 176.600 -0.484 0.000 0.855 251 E CA -0.313 55.864 56.400 -0.371 0.000 1.048 251 E CB 0.643 30.090 29.700 -0.421 0.000 1.037 251 E HN -0.029 nan 8.360 nan 0.000 0.499 252 F N 3.418 122.814 119.950 -0.923 0.000 2.578 252 F HA 0.014 4.536 4.527 -0.009 0.000 0.381 252 F C 0.040 175.676 175.800 -0.274 0.000 1.069 252 F CA -0.311 57.321 58.000 -0.614 0.000 1.231 252 F CB 0.492 39.164 39.000 -0.545 0.000 1.086 252 F HN -0.200 nan 8.300 nan 0.000 0.564 253 D N 4.154 123.987 120.400 -0.946 0.000 2.479 253 D HA 0.108 4.743 4.640 -0.009 0.000 0.218 253 D C 0.950 176.654 176.300 -0.993 0.000 1.131 253 D CA 0.063 53.643 54.000 -0.700 0.000 0.916 253 D CB 0.686 41.240 40.800 -0.410 0.000 1.022 253 D HN 0.543 nan 8.370 nan 0.000 0.515 254 S N 2.132 117.387 115.700 -0.743 0.000 2.469 254 S HA -0.164 4.301 4.470 -0.009 0.000 0.238 254 S C 1.255 175.736 174.600 -0.198 0.000 0.998 254 S CA 0.541 58.484 58.200 -0.429 0.000 0.957 254 S CB 0.130 63.374 63.200 0.073 0.000 0.764 254 S HN 0.342 nan 8.310 nan 0.000 0.514 255 D N 1.161 121.453 120.400 -0.179 0.000 2.234 255 D HA 0.120 4.755 4.640 -0.009 0.000 0.205 255 D C 1.821 178.057 176.300 -0.106 0.000 0.962 255 D CA 0.842 54.788 54.000 -0.090 0.000 0.855 255 D CB 0.107 40.865 40.800 -0.069 0.000 0.951 255 D HN 0.295 nan 8.370 nan 0.000 0.500 256 K N -0.346 119.943 120.400 -0.185 0.000 2.464 256 K HA 0.227 4.542 4.320 -0.009 0.000 0.206 256 K C 0.366 176.859 176.600 -0.178 0.000 1.186 256 K CA 0.120 56.315 56.287 -0.154 0.000 0.990 256 K CB 1.380 33.794 32.500 -0.142 0.000 1.003 256 K HN 0.210 nan 8.250 nan 0.000 0.562 257 Q N 0.388 120.014 119.800 -0.290 0.000 2.359 257 Q HA 0.527 4.862 4.340 -0.009 0.000 0.275 257 Q C -0.876 175.086 176.000 -0.063 0.000 1.082 257 Q CA -0.944 54.723 55.803 -0.227 0.000 0.849 257 Q CB 2.874 31.425 28.738 -0.311 0.000 1.377 257 Q HN -0.249 nan 8.270 nan 0.000 0.452 258 V N 1.710 121.651 119.914 0.044 0.000 2.487 258 V HA 0.349 4.463 4.120 -0.009 0.000 0.298 258 V C -0.373 175.645 176.094 -0.126 0.000 1.028 258 V CA -0.717 61.600 62.300 0.029 0.000 0.860 258 V CB 1.577 33.342 31.823 -0.098 0.000 0.991 258 V HN 0.635 nan 8.190 nan 0.000 0.427 259 I N 4.045 124.393 120.570 -0.370 0.000 2.581 259 I HA 0.212 4.377 4.170 -0.009 0.000 0.285 259 I C 0.600 176.485 176.117 -0.387 0.000 1.129 259 I CA 1.230 62.059 61.300 -0.785 0.000 1.397 259 I CB 0.599 38.171 38.000 -0.713 0.000 1.399 259 I HN 0.637 nan 8.210 nan 0.000 0.537 260 S N 6.413 121.937 115.700 -0.293 0.000 2.546 260 S HA 0.568 5.033 4.470 -0.009 0.000 0.272 260 S C 0.040 174.752 174.600 0.187 0.000 1.140 260 S CA -0.723 57.469 58.200 -0.014 0.000 0.920 260 S CB 1.117 64.305 63.200 -0.019 0.000 1.083 260 S HN 0.545 nan 8.310 nan 0.000 0.476 261 L N 4.308 125.614 121.223 0.138 0.000 2.910 261 L HA 0.368 4.703 4.340 -0.009 0.000 0.252 261 L C 1.458 178.510 176.870 0.303 0.000 1.195 261 L CA -0.162 54.821 54.840 0.239 0.000 1.003 261 L CB -0.268 41.853 42.059 0.102 0.000 1.328 261 L HN 0.615 nan 8.230 nan 0.000 0.540 262 N N 0.919 119.727 118.700 0.180 0.000 2.333 262 N HA 0.067 4.801 4.740 -0.009 0.000 0.178 262 N C 0.433 176.060 175.510 0.195 0.000 1.018 262 N CA 0.612 53.739 53.050 0.127 0.000 0.882 262 N CB 0.598 39.083 38.487 -0.003 0.000 0.984 262 N HN 0.345 nan 8.380 nan 0.000 0.434 263 R N -0.078 120.458 120.500 0.059 0.000 2.739 263 R HA 0.384 4.719 4.340 -0.009 0.000 0.271 263 R C -2.684 173.254 176.300 -0.604 0.000 1.010 263 R CA -1.400 54.546 56.100 -0.257 0.000 0.897 263 R CB 2.221 32.419 30.300 -0.171 0.000 1.236 263 R HN -0.061 nan 8.270 nan 0.000 0.466 264 P HA 0.274 nan 4.420 nan 0.000 0.276 264 P C 0.198 177.323 177.300 -0.292 0.000 1.244 264 P CA 0.228 62.898 63.100 -0.717 0.000 0.801 264 P CB 0.952 32.220 31.700 -0.720 0.000 1.006 265 G N 1.544 110.239 108.800 -0.174 0.000 2.542 265 G HA2 -0.183 3.771 3.960 -0.009 0.000 0.235 265 G HA3 -0.183 3.771 3.960 -0.009 0.000 0.235 265 G C -0.762 174.149 174.900 0.019 0.000 1.286 265 G CA -0.569 44.481 45.100 -0.083 0.000 0.904 265 G HN 0.558 nan 8.290 nan 0.000 0.577 266 I N 1.753 122.338 120.570 0.026 0.000 2.371 266 I HA 0.387 4.552 4.170 -0.009 0.000 0.290 266 I C 0.843 176.972 176.117 0.021 0.000 1.028 266 I CA 0.115 61.462 61.300 0.078 0.000 1.345 266 I CB 0.417 38.440 38.000 0.038 0.000 1.407 266 I HN 0.455 nan 8.210 nan 0.000 0.501 267 T N 5.363 119.939 114.554 0.037 0.000 2.758 267 T HA 0.383 4.728 4.350 -0.009 0.000 0.285 267 T C 0.564 175.217 174.700 -0.077 0.000 0.981 267 T CA -0.555 61.511 62.100 -0.056 0.000 0.965 267 T CB 1.097 69.908 68.868 -0.096 0.000 0.927 267 T HN 0.731 nan 8.240 nan 0.000 0.448 268 T N 0.695 115.182 114.554 -0.111 0.000 2.918 268 T HA 0.378 4.723 4.350 -0.009 0.000 0.283 268 T C 1.290 175.891 174.700 -0.165 0.000 1.001 268 T CA -0.990 61.038 62.100 -0.120 0.000 1.041 268 T CB 1.212 70.018 68.868 -0.104 0.000 1.028 268 T HN 0.469 nan 8.240 nan 0.000 0.511 269 K N 0.787 121.106 120.400 -0.135 0.000 2.097 269 K HA -0.113 4.202 4.320 -0.009 0.000 0.205 269 K C 2.076 178.580 176.600 -0.159 0.000 1.050 269 K CA 1.176 57.382 56.287 -0.135 0.000 0.938 269 K CB -0.251 32.225 32.500 -0.040 0.000 0.718 269 K HN 0.723 nan 8.250 nan 0.000 0.442 270 E N 1.884 122.013 120.200 -0.119 0.000 2.095 270 E HA -0.262 4.083 4.350 -0.009 0.000 0.212 270 E C 1.940 178.452 176.600 -0.146 0.000 1.044 270 E CA 2.408 58.743 56.400 -0.108 0.000 0.857 270 E CB -0.034 29.613 29.700 -0.088 0.000 0.764 270 E HN 0.505 nan 8.360 nan 0.000 0.462 271 E N -0.183 119.913 120.200 -0.173 0.000 2.204 271 E HA -0.155 4.190 4.350 -0.009 0.000 0.194 271 E C 1.921 178.371 176.600 -0.251 0.000 0.989 271 E CA 1.007 57.298 56.400 -0.181 0.000 0.824 271 E CB -0.218 29.384 29.700 -0.163 0.000 0.756 271 E HN 0.344 nan 8.360 nan 0.000 0.477 272 L N 0.608 121.598 121.223 -0.388 0.000 2.567 272 L HA 0.122 4.457 4.340 -0.009 0.000 0.225 272 L C 0.349 176.955 176.870 -0.440 0.000 1.119 272 L CA 0.532 55.012 54.840 -0.601 0.000 0.871 272 L CB -0.345 40.962 42.059 -1.253 0.000 1.036 272 L HN 0.164 nan 8.230 nan 0.000 0.459 273 D N -1.266 118.985 120.400 -0.247 0.000 3.017 273 D HA -0.220 4.415 4.640 -0.009 0.000 0.220 273 D C -0.505 175.794 176.300 -0.001 0.000 1.141 273 D CA 0.287 54.233 54.000 -0.090 0.000 0.848 273 D CB -0.964 39.806 40.800 -0.049 0.000 1.102 273 D HN 0.225 nan 8.370 nan 0.000 0.427 274 W N 1.806 122.829 121.300 -0.462 0.000 1.705 274 W HA 0.402 5.057 4.660 -0.007 0.000 0.361 274 W C 0.613 176.848 176.519 -0.473 0.000 0.690 274 W CA -0.205 56.550 57.345 -0.983 0.000 1.989 274 W CB -0.906 27.912 29.460 -1.070 0.000 1.903 274 W HN 0.112 nan 8.180 nan 0.000 0.364 275 T N -2.574 111.982 114.554 0.003 0.000 2.936 275 T HA 0.274 4.619 4.350 -0.009 0.000 0.282 275 T C 1.380 176.195 174.700 0.191 0.000 1.003 275 T CA -0.701 61.451 62.100 0.088 0.000 1.005 275 T CB 2.407 71.305 68.868 0.051 0.000 1.097 275 T HN -0.071 nan 8.240 nan 0.000 0.532 276 K N 0.481 120.966 120.400 0.143 0.000 2.074 276 K HA -0.142 4.173 4.320 -0.009 0.000 0.209 276 K C 2.403 179.087 176.600 0.139 0.000 1.048 276 K CA 1.957 58.327 56.287 0.139 0.000 0.926 276 K CB -0.847 31.707 32.500 0.091 0.000 0.713 276 K HN 0.723 nan 8.250 nan 0.000 0.444 277 S N -0.229 115.544 115.700 0.122 0.000 2.447 277 S HA -0.044 4.421 4.470 -0.009 0.000 0.233 277 S C 1.840 176.546 174.600 0.177 0.000 1.006 277 S CA 1.139 59.416 58.200 0.127 0.000 0.957 277 S CB -0.012 63.243 63.200 0.092 0.000 0.773 277 S HN 0.342 nan 8.310 nan 0.000 0.507 278 A N 0.724 123.663 122.820 0.197 0.000 2.021 278 A HA 0.192 4.506 4.320 -0.009 0.000 0.216 278 A C 2.010 179.758 177.584 0.275 0.000 1.163 278 A CA 0.833 53.022 52.037 0.253 0.000 0.676 278 A CB -0.397 18.781 19.000 0.296 0.000 0.818 278 A HN 0.647 nan 8.150 nan 0.000 0.453 279 E N 0.212 120.551 120.200 0.232 0.000 2.047 279 E HA -0.170 4.175 4.350 -0.009 0.000 0.191 279 E C 1.264 177.894 176.600 0.050 0.000 0.987 279 E CA 1.203 57.638 56.400 0.059 0.000 0.799 279 E CB -0.130 29.620 29.700 0.083 0.000 0.752 279 E HN 0.495 nan 8.360 nan 0.000 0.449 280 D N 0.369 120.829 120.400 0.101 0.000 2.097 280 D HA -0.173 4.462 4.640 -0.009 0.000 0.195 280 D C 1.683 178.032 176.300 0.081 0.000 0.989 280 D CA 0.791 54.836 54.000 0.076 0.000 0.827 280 D CB -0.427 40.424 40.800 0.084 0.000 0.966 280 D HN 0.099 nan 8.370 nan 0.000 0.456 281 F N 1.563 121.521 119.950 0.013 0.000 2.126 281 F HA -0.205 4.317 4.527 -0.008 0.000 0.299 281 F C 2.231 178.022 175.800 -0.014 0.000 1.096 281 F CA 1.606 59.612 58.000 0.009 0.000 1.255 281 F CB 0.018 39.037 39.000 0.031 0.000 0.997 281 F HN -0.061 nan 8.300 nan 0.000 0.479 282 A N 0.473 123.416 122.820 0.205 0.000 1.898 282 A HA -0.199 4.116 4.320 -0.009 0.000 0.216 282 A C 2.322 179.868 177.584 -0.063 0.000 1.181 282 A CA 1.663 53.740 52.037 0.067 0.000 0.620 282 A CB -0.821 18.159 19.000 -0.034 0.000 0.819 282 A HN 0.492 nan 8.150 nan 0.000 0.442 283 R N -1.155 119.299 120.500 -0.077 0.000 2.075 283 R HA -0.074 4.261 4.340 -0.009 0.000 0.232 283 R C 1.735 177.974 176.300 -0.103 0.000 1.126 283 R CA 1.621 57.669 56.100 -0.088 0.000 0.963 283 R CB -0.266 29.998 30.300 -0.061 0.000 0.858 283 R HN 0.355 nan 8.270 nan 0.000 0.435 284 M N 0.943 120.461 119.600 -0.137 0.000 2.539 284 M HA -0.082 4.392 4.480 -0.009 0.000 0.261 284 M C 1.107 177.273 176.300 -0.223 0.000 1.069 284 M CA 1.064 56.256 55.300 -0.180 0.000 1.081 284 M CB -0.796 31.671 32.600 -0.222 0.000 1.412 284 M HN 0.171 nan 8.290 nan 0.000 0.482 285 N N -0.513 118.048 118.700 -0.232 0.000 2.205 285 N HA 0.136 4.871 4.740 -0.009 0.000 0.201 285 N C 1.120 176.569 175.510 -0.101 0.000 1.128 285 N CA 0.903 53.834 53.050 -0.198 0.000 0.867 285 N CB 0.769 39.124 38.487 -0.220 0.000 0.996 285 N HN 0.446 nan 8.380 nan 0.000 0.503 286 G N 0.729 109.475 108.800 -0.090 0.000 2.176 286 G HA2 -0.256 3.699 3.960 -0.009 0.000 0.253 286 G HA3 -0.256 3.699 3.960 -0.009 0.000 0.253 286 G C -0.080 174.783 174.900 -0.061 0.000 0.979 286 G CA 0.249 45.309 45.100 -0.065 0.000 0.641 286 G HN 0.461 nan 8.290 nan 0.000 0.530 287 E N -0.264 119.896 120.200 -0.065 0.000 2.369 287 E HA 0.585 4.929 4.350 -0.009 0.000 0.255 287 E C 0.429 176.949 176.600 -0.132 0.000 1.172 287 E CA -0.118 56.236 56.400 -0.076 0.000 0.932 287 E CB 0.332 30.003 29.700 -0.050 0.000 1.040 287 E HN 0.232 nan 8.360 nan 0.000 0.454 288 K N -0.315 119.981 120.400 -0.173 0.000 2.592 288 K HA 0.154 4.469 4.320 -0.009 0.000 0.203 288 K C -0.448 175.884 176.600 -0.446 0.000 1.070 288 K CA -0.248 55.888 56.287 -0.251 0.000 1.062 288 K CB 0.307 32.726 32.500 -0.134 0.000 0.814 288 K HN 0.318 nan 8.250 nan 0.000 0.502 289 V N -0.585 119.052 119.914 -0.461 0.000 2.715 289 V HA 0.325 4.440 4.120 -0.009 0.000 0.299 289 V C -0.196 175.376 176.094 -0.871 0.000 1.054 289 V CA -0.152 61.792 62.300 -0.593 0.000 1.077 289 V CB 0.507 31.973 31.823 -0.595 0.000 0.972 289 V HN 0.314 nan 8.190 nan 0.000 0.484 290 H N 3.786 122.561 119.070 -0.492 0.000 2.600 290 H HA 0.450 5.001 4.556 -0.009 0.000 0.357 290 H C -1.288 173.775 175.328 -0.442 0.000 1.106 290 H CA -0.432 55.380 56.048 -0.393 0.000 1.193 290 H CB 1.818 31.478 29.762 -0.170 0.000 1.594 290 H HN 0.818 nan 8.280 nan 0.000 0.526 291 Y N 1.413 121.752 120.300 0.065 0.000 2.736 291 Y HA 0.097 4.643 4.550 -0.008 0.000 0.293 291 Y C 1.674 177.636 175.900 0.103 0.000 1.062 291 Y CA -0.435 57.683 58.100 0.031 0.000 1.247 291 Y CB 0.385 38.863 38.460 0.029 0.000 1.200 291 Y HN 0.455 nan 8.280 nan 0.000 0.552 292 Q N -0.476 119.469 119.800 0.241 0.000 2.062 292 Q HA -0.088 4.247 4.340 -0.009 0.000 0.196 292 Q C 0.346 176.549 176.000 0.339 0.000 0.967 292 Q CA 0.954 56.894 55.803 0.228 0.000 0.832 292 Q CB 0.406 29.230 28.738 0.144 0.000 0.899 292 Q HN 0.552 nan 8.270 nan 0.000 0.442 293 W N 1.034 122.398 121.300 0.106 0.000 2.453 293 W HA 0.299 4.955 4.660 -0.007 0.000 0.310 293 W C -1.473 175.122 176.519 0.127 0.000 1.000 293 W CA -1.050 56.368 57.345 0.121 0.000 1.367 293 W CB 0.905 30.390 29.460 0.041 0.000 1.269 293 W HN -0.145 nan 8.180 nan 0.000 0.418 294 C N 7.011 126.279 119.300 -0.053 0.000 2.281 294 C HA 0.491 4.946 4.460 -0.009 0.000 0.336 294 C C 0.415 175.387 174.990 -0.029 0.000 1.217 294 C CA -0.152 58.934 59.018 0.113 0.000 1.730 294 C CB -0.872 27.062 27.740 0.323 0.000 2.338 294 C HN 0.418 nan 8.230 nan 0.000 0.521 295 I N 2.951 123.555 120.570 0.058 0.000 2.439 295 I HA 0.280 4.445 4.170 -0.009 0.000 0.285 295 I C 0.078 176.292 176.117 0.162 0.000 1.021 295 I CA -0.098 61.197 61.300 -0.009 0.000 1.091 295 I CB 1.132 39.088 38.000 -0.073 0.000 1.242 295 I HN 0.609 nan 8.210 nan 0.000 0.439 296 E N 6.225 126.520 120.200 0.158 0.000 2.194 296 E HA 0.045 4.390 4.350 -0.009 0.000 0.284 296 E C -0.636 176.048 176.600 0.139 0.000 1.035 296 E CA -0.463 56.087 56.400 0.250 0.000 0.836 296 E CB 0.925 30.639 29.700 0.023 0.000 1.070 296 E HN 0.513 nan 8.360 nan 0.000 0.401 297 D N 5.981 126.503 120.400 0.204 0.000 2.417 297 D HA 0.009 4.644 4.640 -0.009 0.000 0.250 297 D C -1.515 174.833 176.300 0.079 0.000 1.166 297 D CA -1.527 52.575 54.000 0.171 0.000 0.881 297 D CB 1.358 42.298 40.800 0.233 0.000 1.164 297 D HN 0.346 nan 8.370 nan 0.000 0.467 298 P HA -0.107 nan 4.420 nan 0.000 0.223 298 P C 0.398 177.423 177.300 -0.459 0.000 1.151 298 P CA 1.037 63.961 63.100 -0.292 0.000 0.787 298 P CB 0.181 31.597 31.700 -0.474 0.000 0.788 299 Y N -0.969 119.395 120.300 0.106 0.000 2.638 299 Y HA 0.214 4.759 4.550 -0.008 0.000 0.275 299 Y C 1.369 177.306 175.900 0.063 0.000 1.122 299 Y CA -0.305 57.834 58.100 0.064 0.000 1.266 299 Y CB -0.634 37.845 38.460 0.032 0.000 1.317 299 Y HN -0.215 nan 8.280 nan 0.000 0.501 300 E N 1.560 121.888 120.200 0.214 0.000 2.415 300 E HA 0.062 4.407 4.350 -0.009 0.000 0.262 300 E C -0.692 175.992 176.600 0.141 0.000 1.038 300 E CA -0.212 56.282 56.400 0.156 0.000 0.921 300 E CB 1.185 30.975 29.700 0.150 0.000 0.950 300 E HN 0.078 nan 8.360 nan 0.000 0.438 301 L N 3.731 125.027 121.223 0.122 0.000 2.278 301 L HA 0.129 4.464 4.340 -0.009 0.000 0.287 301 L C 0.185 177.146 176.870 0.151 0.000 1.072 301 L CA 0.164 55.073 54.840 0.115 0.000 0.819 301 L CB -0.170 41.942 42.059 0.088 0.000 1.176 301 L HN 0.541 nan 8.230 nan 0.000 0.435 302 N N 3.265 122.084 118.700 0.199 0.000 2.725 302 N HA -0.231 4.503 4.740 -0.009 0.000 0.251 302 N C -1.299 174.423 175.510 0.354 0.000 1.031 302 N CA 0.722 53.972 53.050 0.334 0.000 0.720 302 N CB -0.944 37.703 38.487 0.266 0.000 0.930 302 N HN 0.484 nan 8.380 nan 0.000 0.543 303 L N 1.156 122.585 121.223 0.342 0.000 2.276 303 L HA 0.499 4.834 4.340 -0.009 0.000 0.286 303 L C -0.178 176.820 176.870 0.213 0.000 1.024 303 L CA -0.791 54.176 54.840 0.211 0.000 0.826 303 L CB 1.065 43.223 42.059 0.165 0.000 1.211 303 L HN 0.259 nan 8.230 nan 0.000 0.422 304 N N 3.798 122.410 118.700 -0.146 0.000 2.411 304 N HA 0.081 4.816 4.740 -0.009 0.000 0.259 304 N C 0.790 176.279 175.510 -0.035 0.000 1.103 304 N CA -0.052 52.845 53.050 -0.256 0.000 0.954 304 N CB 1.280 39.383 38.487 -0.640 0.000 1.085 304 N HN 0.478 nan 8.380 nan 0.000 0.485 305 V N 2.833 122.784 119.914 0.062 0.000 2.548 305 V HA -0.011 4.104 4.120 -0.009 0.000 0.249 305 V C 1.790 177.916 176.094 0.053 0.000 1.055 305 V CA 1.828 64.172 62.300 0.074 0.000 1.065 305 V CB -0.617 31.252 31.823 0.076 0.000 0.681 305 V HN 0.785 nan 8.190 nan 0.000 0.462 306 G N 0.805 109.645 108.800 0.067 0.000 3.424 306 G HA2 0.025 3.980 3.960 -0.009 0.000 0.263 306 G HA3 0.025 3.980 3.960 -0.009 0.000 0.263 306 G C 1.327 176.268 174.900 0.067 0.000 1.310 306 G CA -0.052 45.114 45.100 0.111 0.000 1.089 306 G HN 0.629 nan 8.290 nan 0.000 0.534 307 R N -0.577 119.920 120.500 -0.005 0.000 2.193 307 R HA -0.025 4.310 4.340 -0.009 0.000 0.229 307 R C 1.071 177.378 176.300 0.011 0.000 1.110 307 R CA 1.382 57.437 56.100 -0.074 0.000 0.988 307 R CB -0.367 29.858 30.300 -0.125 0.000 0.871 307 R HN 0.334 nan 8.270 nan 0.000 0.458 308 N N 0.511 119.234 118.700 0.039 0.000 2.268 308 N HA 0.097 4.832 4.740 -0.009 0.000 0.204 308 N C -0.989 174.531 175.510 0.017 0.000 1.124 308 N CA -0.320 52.764 53.050 0.058 0.000 0.838 308 N CB 1.127 39.635 38.487 0.035 0.000 0.994 308 N HN -0.068 nan 8.380 nan 0.000 0.489 309 V N 2.281 122.202 119.914 0.012 0.000 2.322 309 V HA 0.090 4.205 4.120 -0.009 0.000 0.258 309 V C 0.876 176.853 176.094 -0.194 0.000 1.074 309 V CA -0.543 61.726 62.300 -0.052 0.000 0.909 309 V CB -0.043 31.803 31.823 0.038 0.000 1.090 309 V HN 0.237 nan 8.190 nan 0.000 0.486 310 T N 3.506 117.832 114.554 -0.380 0.000 2.828 310 T HA 0.246 4.590 4.350 -0.009 0.000 0.290 310 T C -1.422 173.045 174.700 -0.387 0.000 1.019 310 T CA -1.557 60.126 62.100 -0.696 0.000 1.031 310 T CB 1.029 69.554 68.868 -0.572 0.000 1.001 310 T HN 0.351 nan 8.240 nan 0.000 0.531 311 P HA -0.131 nan 4.420 nan 0.000 0.218 311 P C 1.576 178.756 177.300 -0.201 0.000 1.152 311 P CA 0.550 63.550 63.100 -0.167 0.000 0.857 311 P CB -0.033 31.598 31.700 -0.116 0.000 0.787 312 L N -0.372 120.669 121.223 -0.304 0.000 2.068 312 L HA -0.047 4.288 4.340 -0.009 0.000 0.204 312 L C 1.883 178.315 176.870 -0.729 0.000 1.076 312 L CA 1.965 56.536 54.840 -0.448 0.000 0.753 312 L CB -1.426 40.344 42.059 -0.483 0.000 0.910 312 L HN -0.053 nan 8.230 nan 0.000 0.439 313 K N -0.722 119.284 120.400 -0.657 0.000 2.360 313 K HA -0.197 4.118 4.320 -0.009 0.000 0.201 313 K C 1.956 178.451 176.600 -0.176 0.000 1.046 313 K CA 0.886 56.877 56.287 -0.492 0.000 0.945 313 K CB 0.036 32.392 32.500 -0.240 0.000 0.750 313 K HN 0.145 nan 8.250 nan 0.000 0.464 314 R N 1.315 121.714 120.500 -0.168 0.000 2.075 314 R HA -0.091 4.244 4.340 -0.009 0.000 0.226 314 R C 1.543 177.831 176.300 -0.020 0.000 1.114 314 R CA 1.692 57.751 56.100 -0.067 0.000 0.972 314 R CB -0.285 30.018 30.300 0.005 0.000 0.869 314 R HN -0.017 nan 8.270 nan 0.000 0.437 315 D N -0.533 119.856 120.400 -0.018 0.000 2.117 315 D HA -0.108 4.527 4.640 -0.009 0.000 0.198 315 D C 1.369 177.786 176.300 0.194 0.000 0.982 315 D CA 1.015 55.054 54.000 0.065 0.000 0.828 315 D CB -0.081 40.749 40.800 0.051 0.000 0.967 315 D HN 0.128 nan 8.370 nan 0.000 0.464 316 F N 0.547 120.486 119.950 -0.017 0.000 2.063 316 F HA -0.170 4.352 4.527 -0.009 0.000 0.298 316 F C 2.311 178.156 175.800 0.074 0.000 1.109 316 F CA 0.680 58.689 58.000 0.015 0.000 1.212 316 F CB -1.405 37.625 39.000 0.050 0.000 0.973 316 F HN 0.073 nan 8.300 nan 0.000 0.480 317 L N 0.567 121.927 121.223 0.229 0.000 2.017 317 L HA -0.183 4.151 4.340 -0.009 0.000 0.208 317 L C 2.636 179.560 176.870 0.090 0.000 1.073 317 L CA 1.913 56.814 54.840 0.101 0.000 0.745 317 L CB -0.817 41.106 42.059 -0.227 0.000 0.894 317 L HN 0.117 nan 8.230 nan 0.000 0.432 318 R N -0.568 119.949 120.500 0.028 0.000 2.096 318 R HA -0.208 4.126 4.340 -0.009 0.000 0.240 318 R C 2.418 178.758 176.300 0.067 0.000 1.139 318 R CA 1.981 58.104 56.100 0.037 0.000 0.952 318 R CB -0.270 30.055 30.300 0.042 0.000 0.854 318 R HN 0.395 nan 8.270 nan 0.000 0.436 319 R N -0.999 119.537 120.500 0.061 0.000 2.092 319 R HA -0.080 4.255 4.340 -0.009 0.000 0.231 319 R C 2.314 178.612 176.300 -0.004 0.000 1.119 319 R CA 1.246 57.343 56.100 -0.006 0.000 0.970 319 R CB -0.378 29.873 30.300 -0.081 0.000 0.864 319 R HN 0.470 nan 8.270 nan 0.000 0.440 320 H N 0.630 119.786 119.070 0.143 0.000 2.423 320 H HA -0.024 4.526 4.556 -0.009 0.000 0.297 320 H C 2.177 177.736 175.328 0.386 0.000 1.075 320 H CA 1.099 57.305 56.048 0.264 0.000 1.342 320 H CB 0.095 30.012 29.762 0.258 0.000 1.395 320 H HN 0.142 nan 8.280 nan 0.000 0.530 321 L N 0.398 121.845 121.223 0.373 0.000 2.156 321 L HA -0.110 4.224 4.340 -0.009 0.000 0.208 321 L C 2.432 179.355 176.870 0.090 0.000 1.095 321 L CA 0.898 55.842 54.840 0.173 0.000 0.770 321 L CB -0.219 41.906 42.059 0.111 0.000 0.914 321 L HN 0.193 nan 8.230 nan 0.000 0.439 322 E N 0.508 120.764 120.200 0.095 0.000 2.017 322 E HA -0.245 4.100 4.350 -0.009 0.000 0.193 322 E C 2.182 178.828 176.600 0.076 0.000 0.997 322 E CA 1.429 57.873 56.400 0.072 0.000 0.804 322 E CB -0.004 29.731 29.700 0.059 0.000 0.757 322 E HN 0.412 nan 8.360 nan 0.000 0.448 323 K N 0.569 121.027 120.400 0.096 0.000 2.063 323 K HA -0.128 4.187 4.320 -0.009 0.000 0.208 323 K C 2.182 178.850 176.600 0.115 0.000 1.048 323 K CA 1.127 57.477 56.287 0.104 0.000 0.928 323 K CB -0.203 32.370 32.500 0.122 0.000 0.713 323 K HN 0.067 nan 8.250 nan 0.000 0.442 324 A N 1.784 124.686 122.820 0.136 0.000 1.986 324 A HA -0.226 4.089 4.320 -0.009 0.000 0.220 324 A C 2.120 179.654 177.584 -0.084 0.000 1.171 324 A CA 1.665 53.677 52.037 -0.042 0.000 0.640 324 A CB -0.514 18.218 19.000 -0.448 0.000 0.811 324 A HN 0.270 nan 8.150 nan 0.000 0.451 325 R N -0.863 119.622 120.500 -0.024 0.000 2.193 325 R HA -0.086 4.249 4.340 -0.009 0.000 0.213 325 R C 0.391 176.701 176.300 0.018 0.000 1.055 325 R CA 1.445 57.547 56.100 0.002 0.000 0.995 325 R CB -0.056 30.273 30.300 0.047 0.000 0.893 325 R HN 0.429 nan 8.270 nan 0.000 0.459 326 D N -1.068 119.347 120.400 0.026 0.000 2.389 326 D HA -0.014 4.620 4.640 -0.009 0.000 0.206 326 D C 1.128 177.441 176.300 0.022 0.000 1.055 326 D CA 0.982 54.999 54.000 0.028 0.000 0.856 326 D CB 0.994 41.815 40.800 0.036 0.000 0.957 326 D HN 0.332 nan 8.370 nan 0.000 0.509 327 T N -2.802 111.767 114.554 0.024 0.000 3.044 327 T HA 0.482 4.827 4.350 -0.009 0.000 0.260 327 T C 1.013 175.716 174.700 0.005 0.000 1.019 327 T CA 0.341 62.456 62.100 0.025 0.000 0.921 327 T CB 0.497 69.397 68.868 0.054 0.000 1.053 327 T HN 0.081 nan 8.240 nan 0.000 0.533 328 A N 1.644 124.454 122.820 -0.017 0.000 2.578 328 A HA -0.055 4.260 4.320 -0.009 0.000 0.298 328 A C 0.959 178.509 177.584 -0.057 0.000 1.472 328 A CA 0.676 52.687 52.037 -0.044 0.000 0.734 328 A CB -2.701 16.279 19.000 -0.034 0.000 1.091 328 A HN 1.324 nan 8.150 nan 0.000 0.426 329 L N -2.048 119.119 121.223 -0.094 0.000 3.730 329 L HA -0.276 4.059 4.340 -0.009 0.000 0.410 329 L C 0.912 177.900 176.870 0.197 0.000 1.234 329 L CA 0.557 55.368 54.840 -0.047 0.000 0.911 329 L CB -1.838 40.159 42.059 -0.103 0.000 1.942 329 L HN 1.275 nan 8.230 nan 0.000 0.860 330 L N -2.175 119.136 121.223 0.148 0.000 3.898 330 L HA -0.284 4.050 4.340 -0.009 0.000 0.407 330 L C 1.340 178.233 176.870 0.040 0.000 1.207 330 L CA 0.991 55.900 54.840 0.116 0.000 0.931 330 L CB -2.310 39.844 42.059 0.158 0.000 2.014 330 L HN 0.736 nan 8.230 nan 0.000 0.858 331 T N -3.685 110.873 114.554 0.007 0.000 3.205 331 T HA 0.198 4.543 4.350 -0.009 0.000 0.238 331 T C 0.940 175.626 174.700 -0.025 0.000 0.974 331 T CA 0.401 62.482 62.100 -0.031 0.000 1.246 331 T CB 0.137 68.964 68.868 -0.068 0.000 1.007 331 T HN 0.124 nan 8.240 nan 0.000 0.414 332 I N 3.393 123.950 120.570 -0.021 0.000 3.731 332 I HA 0.316 4.481 4.170 -0.009 0.000 0.316 332 I C 0.116 176.230 176.117 -0.004 0.000 1.395 332 I CA -0.455 60.835 61.300 -0.016 0.000 1.294 332 I CB -0.790 37.198 38.000 -0.020 0.000 1.238 332 I HN 0.085 nan 8.210 nan 0.000 0.437 333 V N 0.000 119.915 119.914 0.001 0.000 2.409 333 V HA 0.000 4.115 4.120 -0.009 0.000 0.244 333 V CA 0.000 62.305 62.300 0.008 0.000 1.235 333 V CB 0.000 31.830 31.823 0.011 0.000 1.184 333 V HN 0.000 nan 8.190 nan 0.000 0.556