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 2itd_1_B DATA FIRST_RESID 1 DATA SEQUENCE DILLTQSPAI LSVSPGERVS FScRASQSIG TDIHWYQQRT NGSPRLLIKY DATA SEQUENCE ASESISGIPS RFSGSGSGTD FTLSINSVES EDIANYYcQQ SNRWPFTFGS 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 0.000 176.295 176.300 -0.009 0.000 2.045 1 D CA 0.000 54.001 54.000 0.002 0.000 0.868 1 D CB 0.000 40.786 40.800 -0.024 0.000 0.688 2 I N 1.290 121.850 120.570 -0.017 0.000 2.821 2 I HA -0.053 4.117 4.170 0.001 0.000 0.294 2 I C 0.523 176.621 176.117 -0.032 0.000 1.210 2 I CA 0.203 61.489 61.300 -0.023 0.000 1.430 2 I CB -0.577 37.397 38.000 -0.044 0.000 1.356 2 I HN 0.298 nan 8.210 nan 0.000 0.563 3 L N 8.149 129.364 121.223 -0.013 0.000 2.296 3 L HA 0.427 4.767 4.340 0.001 0.000 0.286 3 L C -0.657 176.210 176.870 -0.005 0.000 1.023 3 L CA -0.388 54.448 54.840 -0.006 0.000 0.812 3 L CB 1.198 43.263 42.059 0.010 0.000 1.223 3 L HN 0.284 nan 8.230 nan 0.000 0.421 4 L N 4.855 126.071 121.223 -0.011 0.000 2.276 4 L HA 0.488 4.829 4.340 0.001 0.000 0.286 4 L C -0.045 176.841 176.870 0.027 0.000 1.024 4 L CA -0.037 54.796 54.840 -0.013 0.000 0.826 4 L CB 1.094 43.114 42.059 -0.064 0.000 1.211 4 L HN 0.613 nan 8.230 nan 0.000 0.422 5 T N 3.682 118.264 114.554 0.047 0.000 2.744 5 T HA 0.425 4.775 4.350 0.001 0.000 0.291 5 T C 0.109 174.863 174.700 0.089 0.000 0.957 5 T CA -0.436 61.703 62.100 0.065 0.000 1.002 5 T CB 0.913 69.819 68.868 0.063 0.000 0.919 5 T HN 0.375 nan 8.240 nan 0.000 0.468 6 Q N 2.166 122.024 119.800 0.097 0.000 2.413 6 Q HA 0.535 4.875 4.340 0.001 0.000 0.258 6 Q C -0.788 175.286 176.000 0.124 0.000 1.037 6 Q CA -0.424 55.460 55.803 0.135 0.000 0.764 6 Q CB 1.503 30.323 28.738 0.136 0.000 1.217 6 Q HN 0.601 nan 8.270 nan 0.000 0.490 7 S N 2.968 118.743 115.700 0.126 0.000 2.547 7 S HA 0.648 5.118 4.470 0.001 0.000 0.281 7 S C -2.406 172.249 174.600 0.092 0.000 1.118 7 S CA -1.231 57.026 58.200 0.096 0.000 0.947 7 S CB 1.154 64.397 63.200 0.071 0.000 1.053 7 S HN 0.416 nan 8.310 nan 0.000 0.482 8 P HA 0.324 nan 4.420 nan 0.000 0.273 8 P C 0.334 177.689 177.300 0.092 0.000 1.250 8 P CA -0.389 62.750 63.100 0.065 0.000 0.793 8 P CB 0.702 32.425 31.700 0.038 0.000 1.011 9 A N 0.810 123.676 122.820 0.077 0.000 1.975 9 A HA 0.161 4.481 4.320 0.001 0.000 0.215 9 A C 1.282 178.924 177.584 0.096 0.000 1.170 9 A CA 0.750 52.836 52.037 0.081 0.000 0.656 9 A CB -0.370 18.667 19.000 0.061 0.000 0.821 9 A HN 0.523 nan 8.150 nan 0.000 0.449 10 I N -0.338 120.282 120.570 0.084 0.000 2.608 10 I HA 0.461 4.631 4.170 0.001 0.000 0.295 10 I C -1.513 174.643 176.117 0.065 0.000 1.049 10 I CA -0.855 60.500 61.300 0.091 0.000 1.063 10 I CB 2.160 40.205 38.000 0.075 0.000 1.248 10 I HN 0.010 nan 8.210 nan 0.000 0.424 11 L N 4.183 125.444 121.223 0.064 0.000 2.406 11 L HA 0.447 4.787 4.340 0.001 0.000 0.272 11 L C -0.615 176.252 176.870 -0.004 0.000 0.980 11 L CA -0.011 54.818 54.840 -0.019 0.000 0.831 11 L CB 1.883 43.856 42.059 -0.143 0.000 1.253 11 L HN 0.481 nan 8.230 nan 0.000 0.406 12 S N 3.038 118.732 115.700 -0.009 0.000 2.437 12 S HA 0.835 5.305 4.470 0.001 0.000 0.305 12 S C -0.760 173.828 174.600 -0.020 0.000 1.109 12 S CA -0.512 57.698 58.200 0.016 0.000 1.099 12 S CB 1.813 65.039 63.200 0.044 0.000 1.004 12 S HN 0.450 nan 8.310 nan 0.000 0.475 13 V N 2.598 122.500 119.914 -0.019 0.000 3.114 13 V HA 0.624 4.745 4.120 0.001 0.000 0.308 13 V C -0.605 175.470 176.094 -0.031 0.000 1.168 13 V CA -0.542 61.730 62.300 -0.046 0.000 1.015 13 V CB 2.596 34.363 31.823 -0.093 0.000 1.050 13 V HN 0.826 nan 8.190 nan 0.000 0.433 14 S N 4.698 120.374 115.700 -0.039 0.000 2.586 14 S HA 0.524 4.995 4.470 0.001 0.000 0.274 14 S C -2.680 171.888 174.600 -0.052 0.000 1.281 14 S CA -0.834 57.343 58.200 -0.039 0.000 1.035 14 S CB 1.361 64.543 63.200 -0.031 0.000 0.962 14 S HN 0.721 nan 8.310 nan 0.000 0.512 15 P HA 0.076 nan 4.420 nan 0.000 0.261 15 P C 0.937 178.204 177.300 -0.056 0.000 1.173 15 P CA 1.243 64.308 63.100 -0.059 0.000 0.760 15 P CB 0.053 31.715 31.700 -0.063 0.000 0.783 16 G N 1.517 110.281 108.800 -0.060 0.000 2.212 16 G HA2 -0.295 3.665 3.960 0.001 0.000 0.266 16 G HA3 -0.295 3.665 3.960 0.001 0.000 0.266 16 G C 0.344 175.203 174.900 -0.070 0.000 0.978 16 G CA 0.136 45.199 45.100 -0.062 0.000 0.632 16 G HN 0.602 nan 8.290 nan 0.000 0.537 17 E N 0.035 120.191 120.200 -0.074 0.000 2.369 17 E HA 0.509 4.859 4.350 0.001 0.000 0.255 17 E C 0.656 177.193 176.600 -0.106 0.000 1.172 17 E CA -0.788 55.563 56.400 -0.081 0.000 0.932 17 E CB 0.408 30.062 29.700 -0.077 0.000 1.040 17 E HN 0.382 nan 8.360 nan 0.000 0.454 18 R N 1.339 121.772 120.500 -0.110 0.000 2.312 18 R HA 0.408 4.749 4.340 0.001 0.000 0.311 18 R C -1.464 174.734 176.300 -0.169 0.000 1.004 18 R CA -0.464 55.555 56.100 -0.135 0.000 0.902 18 R CB 1.308 31.541 30.300 -0.112 0.000 1.073 18 R HN 0.246 nan 8.270 nan 0.000 0.457 19 V N 3.205 122.984 119.914 -0.224 0.000 2.823 19 V HA 0.624 4.744 4.120 0.001 0.000 0.312 19 V C -1.291 174.578 176.094 -0.374 0.000 1.072 19 V CA -0.401 61.705 62.300 -0.324 0.000 0.937 19 V CB 2.658 34.229 31.823 -0.420 0.000 1.013 19 V HN 0.954 nan 8.190 nan 0.000 0.430 20 S N 5.404 120.848 115.700 -0.427 0.000 2.594 20 S HA 0.697 5.168 4.470 0.001 0.000 0.296 20 S C -1.141 173.212 174.600 -0.413 0.000 1.124 20 S CA -0.264 57.738 58.200 -0.330 0.000 1.011 20 S CB 1.232 64.329 63.200 -0.171 0.000 1.016 20 S HN 0.511 nan 8.310 nan 0.000 0.485 21 F N 1.570 121.403 119.950 -0.195 0.000 2.422 21 F HA 0.614 5.141 4.527 0.001 0.000 0.333 21 F C 0.945 176.789 175.800 0.074 0.000 1.095 21 F CA -0.508 57.439 58.000 -0.088 0.000 1.038 21 F CB 1.524 40.427 39.000 -0.160 0.000 1.156 21 F HN 0.441 nan 8.300 nan 0.000 0.483 22 S N 1.647 117.559 115.700 0.354 0.000 2.549 22 S HA 0.688 5.159 4.470 0.001 0.000 0.297 22 S C -1.270 173.594 174.600 0.439 0.000 1.115 22 S CA -0.470 57.939 58.200 0.349 0.000 1.059 22 S CB 1.241 64.554 63.200 0.189 0.000 1.046 22 S HN 0.843 nan 8.310 nan 0.000 0.506 23 c N 5.592 124.441 118.600 0.415 0.000 2.620 23 c HA 0.593 5.163 4.570 0.001 0.000 0.356 23 c C -0.909 173.351 174.090 0.284 0.000 1.082 23 c CA -0.572 55.926 56.329 0.282 0.000 1.293 23 c CB -0.125 42.453 42.510 0.112 0.000 1.836 23 c HN 1.028 nan 8.230 nan 0.000 0.453 24 R N 3.828 124.440 120.500 0.186 0.000 2.393 24 R HA 0.723 5.064 4.340 0.001 0.000 0.310 24 R C -0.177 176.203 176.300 0.132 0.000 0.968 24 R CA -0.187 56.015 56.100 0.170 0.000 0.867 24 R CB 1.866 32.230 30.300 0.108 0.000 1.124 24 R HN 0.821 nan 8.270 nan 0.000 0.450 25 A N 1.212 124.131 122.820 0.166 0.000 2.301 25 A HA 0.210 4.531 4.320 0.001 0.000 0.312 25 A C 1.063 178.692 177.584 0.075 0.000 1.182 25 A CA -0.598 51.497 52.037 0.097 0.000 0.826 25 A CB 0.996 20.065 19.000 0.116 0.000 1.134 25 A HN 0.880 nan 8.150 nan 0.000 0.501 26 S N 1.203 116.930 115.700 0.044 0.000 2.584 26 S HA -0.028 4.443 4.470 0.001 0.000 0.240 26 S C 0.504 175.127 174.600 0.039 0.000 0.975 26 S CA 1.138 59.360 58.200 0.037 0.000 0.949 26 S CB -0.695 62.520 63.200 0.025 0.000 0.761 26 S HN 0.943 nan 8.310 nan 0.000 0.536 27 Q N -0.870 118.958 119.800 0.048 0.000 2.578 27 Q HA 0.479 4.819 4.340 0.001 0.000 0.284 27 Q C -1.122 174.919 176.000 0.069 0.000 0.960 27 Q CA -0.864 54.968 55.803 0.049 0.000 0.809 27 Q CB 0.809 29.570 28.738 0.038 0.000 1.462 27 Q HN -0.008 nan 8.270 nan 0.000 0.392 28 S N 1.151 116.889 115.700 0.064 0.000 2.546 28 S HA 0.149 4.619 4.470 0.001 0.000 0.290 28 S C 0.614 175.269 174.600 0.091 0.000 1.262 28 S CA -0.126 58.123 58.200 0.081 0.000 1.083 28 S CB -0.417 62.817 63.200 0.057 0.000 0.859 28 S HN 0.572 nan 8.310 nan 0.000 0.495 29 I N 2.785 123.439 120.570 0.140 0.000 3.817 29 I HA 0.484 4.654 4.170 0.001 0.000 0.325 29 I C 1.025 177.216 176.117 0.124 0.000 1.550 29 I CA -0.356 60.999 61.300 0.093 0.000 1.100 29 I CB -0.542 37.460 38.000 0.003 0.000 1.216 29 I HN 0.825 nan 8.210 nan 0.000 0.481 30 G N 3.094 111.994 108.800 0.166 0.000 2.596 30 G HA2 -0.400 3.560 3.960 0.001 0.000 0.304 30 G HA3 -0.400 3.560 3.960 0.001 0.000 0.304 30 G C 0.613 175.680 174.900 0.277 0.000 1.189 30 G CA 1.130 46.330 45.100 0.166 0.000 0.986 30 G HN 0.734 nan 8.290 nan 0.000 0.548 31 T N -2.730 111.952 114.554 0.214 0.000 3.339 31 T HA 0.457 4.808 4.350 0.001 0.000 0.292 31 T C 0.023 174.749 174.700 0.043 0.000 1.012 31 T CA 0.764 63.019 62.100 0.259 0.000 0.937 31 T CB 0.684 69.700 68.868 0.248 0.000 1.164 31 T HN 0.310 nan 8.240 nan 0.000 0.509 32 D N 1.831 122.167 120.400 -0.107 0.000 3.008 32 D HA 0.324 4.964 4.640 0.001 0.000 0.242 32 D C -0.449 175.379 176.300 -0.788 0.000 1.222 32 D CA -0.112 53.678 54.000 -0.350 0.000 0.883 32 D CB -0.024 40.665 40.800 -0.185 0.000 1.110 32 D HN 0.398 nan 8.370 nan 0.000 0.455 33 I N 0.813 120.822 120.570 -0.934 0.000 2.509 33 I HA 0.215 4.386 4.170 0.001 0.000 0.293 33 I C -0.761 174.740 176.117 -1.027 0.000 1.020 33 I CA -0.689 59.959 61.300 -1.087 0.000 1.088 33 I CB 1.363 38.553 38.000 -1.350 0.000 1.267 33 I HN 0.029 nan 8.210 nan 0.000 0.430 34 H N 4.410 123.170 119.070 -0.517 0.000 2.768 34 H HA 0.378 4.935 4.556 0.001 0.000 0.371 34 H C -1.645 173.417 175.328 -0.443 0.000 1.151 34 H CA -0.592 55.220 56.048 -0.394 0.000 1.165 34 H CB 1.201 30.731 29.762 -0.387 0.000 1.722 34 H HN 0.529 nan 8.280 nan 0.000 0.543 35 W N 1.326 122.505 121.300 -0.201 0.000 2.666 35 W HA 0.464 5.125 4.660 0.001 0.000 0.334 35 W C -0.884 175.385 176.519 -0.417 0.000 1.051 35 W CA -0.487 56.771 57.345 -0.145 0.000 1.224 35 W CB 1.081 30.522 29.460 -0.033 0.000 1.405 35 W HN 0.394 nan 8.180 nan 0.000 0.513 36 Y N 0.943 121.436 120.300 0.321 0.000 2.536 36 Y HA 0.406 4.956 4.550 0.001 0.000 0.347 36 Y C -0.082 175.872 175.900 0.090 0.000 1.000 36 Y CA -1.405 56.791 58.100 0.159 0.000 1.051 36 Y CB 2.115 40.645 38.460 0.118 0.000 1.259 36 Y HN 0.287 nan 8.280 nan 0.000 0.468 37 Q N 2.378 122.221 119.800 0.072 0.000 2.337 37 Q HA 0.420 4.760 4.340 0.001 0.000 0.266 37 Q C -1.647 174.278 176.000 -0.125 0.000 1.023 37 Q CA -0.894 54.773 55.803 -0.228 0.000 0.829 37 Q CB 2.131 30.674 28.738 -0.325 0.000 1.306 37 Q HN 0.832 nan 8.270 nan 0.000 0.449 38 Q N 3.855 123.552 119.800 -0.171 0.000 2.275 38 Q HA 0.382 4.723 4.340 0.001 0.000 0.266 38 Q C -1.312 174.631 176.000 -0.096 0.000 1.002 38 Q CA -0.459 55.299 55.803 -0.075 0.000 0.761 38 Q CB 1.509 30.256 28.738 0.016 0.000 1.255 38 Q HN 0.621 nan 8.270 nan 0.000 0.446 39 R N 1.054 121.507 120.500 -0.078 0.000 2.543 39 R HA 0.364 4.704 4.340 0.001 0.000 0.268 39 R C -0.231 176.052 176.300 -0.029 0.000 1.067 39 R CA -0.541 55.527 56.100 -0.054 0.000 1.142 39 R CB 0.871 31.146 30.300 -0.043 0.000 1.110 39 R HN 0.523 nan 8.270 nan 0.000 0.549 40 T N 3.374 117.918 114.554 -0.016 0.000 2.849 40 T HA -0.071 4.280 4.350 0.001 0.000 0.289 40 T C 0.474 175.166 174.700 -0.014 0.000 1.010 40 T CA 0.596 62.693 62.100 -0.005 0.000 1.161 40 T CB -0.197 68.671 68.868 -0.000 0.000 0.989 40 T HN 0.640 nan 8.240 nan 0.000 0.523 41 N N 0.374 119.067 118.700 -0.012 0.000 2.753 41 N HA -0.140 4.601 4.740 0.001 0.000 0.251 41 N C 0.405 175.897 175.510 -0.029 0.000 1.097 41 N CA 1.335 54.373 53.050 -0.019 0.000 0.786 41 N CB -1.305 37.172 38.487 -0.016 0.000 1.137 41 N HN 0.805 nan 8.380 nan 0.000 0.566 42 G N -1.160 107.619 108.800 -0.034 0.000 2.601 42 G HA2 0.662 4.622 3.960 0.001 0.000 0.317 42 G HA3 0.662 4.622 3.960 0.001 0.000 0.317 42 G C -0.300 174.568 174.900 -0.054 0.000 1.246 42 G CA -0.151 44.925 45.100 -0.040 0.000 1.012 42 G HN 0.086 nan 8.290 nan 0.000 0.494 43 S N 0.392 116.059 115.700 -0.055 0.000 2.654 43 S HA 0.578 5.049 4.470 0.001 0.000 0.283 43 S C -2.339 172.221 174.600 -0.067 0.000 1.180 43 S CA -0.696 57.462 58.200 -0.072 0.000 1.021 43 S CB 1.683 64.848 63.200 -0.059 0.000 1.018 43 S HN 0.354 nan 8.310 nan 0.000 0.532 44 P HA 0.278 nan 4.420 nan 0.000 0.269 44 P C -0.734 176.594 177.300 0.046 0.000 1.215 44 P CA -0.237 62.836 63.100 -0.046 0.000 0.780 44 P CB 0.425 32.016 31.700 -0.183 0.000 0.898 45 R N 2.444 123.013 120.500 0.115 0.000 2.514 45 R HA 0.369 4.709 4.340 0.001 0.000 0.296 45 R C -1.136 175.213 176.300 0.082 0.000 1.012 45 R CA -1.014 55.134 56.100 0.080 0.000 0.897 45 R CB 0.638 30.926 30.300 -0.019 0.000 1.184 45 R HN 0.310 nan 8.270 nan 0.000 0.440 46 L N 5.635 126.887 121.223 0.049 0.000 2.559 46 L HA 0.024 4.364 4.340 0.001 0.000 0.274 46 L C -0.099 176.649 176.870 -0.204 0.000 1.205 46 L CA 0.876 55.581 54.840 -0.226 0.000 0.907 46 L CB 0.498 42.453 42.059 -0.172 0.000 1.153 46 L HN 0.863 nan 8.230 nan 0.000 0.490 47 L N 5.255 126.335 121.223 -0.238 0.000 2.433 47 L HA 0.296 4.637 4.340 0.001 0.000 0.200 47 L C 0.006 176.813 176.870 -0.106 0.000 1.059 47 L CA 0.028 54.741 54.840 -0.213 0.000 0.835 47 L CB 0.175 42.088 42.059 -0.244 0.000 1.076 47 L HN 0.451 nan 8.230 nan 0.000 0.481 48 I N 0.777 121.333 120.570 -0.022 0.000 2.686 48 I HA 0.262 4.432 4.170 0.001 0.000 0.295 48 I C -0.718 175.458 176.117 0.099 0.000 1.114 48 I CA -0.468 60.884 61.300 0.087 0.000 1.038 48 I CB 2.054 40.170 38.000 0.193 0.000 1.238 48 I HN 0.147 nan 8.210 nan 0.000 0.420 49 K N 4.100 124.584 120.400 0.140 0.000 2.318 49 K HA 0.551 4.872 4.320 0.001 0.000 0.249 49 K C -1.190 175.629 176.600 0.365 0.000 0.942 49 K CA -0.615 55.797 56.287 0.208 0.000 0.808 49 K CB 1.604 34.154 32.500 0.085 0.000 1.189 49 K HN 0.388 nan 8.250 nan 0.000 0.428 50 Y N 1.207 121.704 120.300 0.328 0.000 3.078 50 Y HA -0.337 4.214 4.550 0.001 0.000 0.202 50 Y C 1.084 177.038 175.900 0.089 0.000 1.322 50 Y CA 1.034 59.187 58.100 0.089 0.000 1.118 50 Y CB -2.347 36.180 38.460 0.112 0.000 1.343 50 Y HN 1.080 nan 8.280 nan 0.000 0.499 51 A N -1.365 121.560 122.820 0.174 0.000 3.310 51 A HA -0.417 3.904 4.320 0.001 0.000 0.240 51 A C 1.764 179.532 177.584 0.308 0.000 0.530 51 A CA 3.046 55.268 52.037 0.310 0.000 1.129 51 A CB -2.003 17.226 19.000 0.382 0.000 1.333 51 A HN 1.778 nan 8.150 nan 0.000 0.674 52 S N -1.618 114.226 115.700 0.240 0.000 2.820 52 S HA 0.311 4.782 4.470 0.001 0.000 0.265 52 S C -0.143 174.542 174.600 0.142 0.000 1.043 52 S CA 0.540 58.844 58.200 0.174 0.000 1.245 52 S CB 0.028 63.311 63.200 0.139 0.000 1.187 52 S HN 0.608 nan 8.310 nan 0.000 0.673 53 E N 3.717 124.016 120.200 0.166 0.000 2.217 53 E HA 0.295 4.646 4.350 0.001 0.000 0.279 53 E C -0.155 176.509 176.600 0.106 0.000 1.068 53 E CA -0.173 56.304 56.400 0.128 0.000 0.882 53 E CB 0.817 30.608 29.700 0.150 0.000 1.039 53 E HN 0.593 nan 8.360 nan 0.000 0.418 54 S N 3.632 119.379 115.700 0.078 0.000 2.560 54 S HA 0.145 4.615 4.470 0.001 0.000 0.284 54 S C 0.423 175.050 174.600 0.045 0.000 1.327 54 S CA -0.622 57.615 58.200 0.062 0.000 1.055 54 S CB 0.750 63.984 63.200 0.056 0.000 0.868 54 S HN 0.322 nan 8.310 nan 0.000 0.506 55 I N 2.066 122.650 120.570 0.023 0.000 2.566 55 I HA 0.279 4.450 4.170 0.001 0.000 0.303 55 I C 0.966 177.086 176.117 0.005 0.000 0.983 55 I CA -0.324 60.979 61.300 0.005 0.000 1.235 55 I CB 1.643 39.626 38.000 -0.029 0.000 1.386 55 I HN 0.924 nan 8.210 nan 0.000 0.494 56 S N 3.271 118.974 115.700 0.005 0.000 2.510 56 S HA 0.415 4.885 4.470 0.001 0.000 0.279 56 S C 0.887 175.488 174.600 0.001 0.000 1.284 56 S CA 0.483 58.687 58.200 0.007 0.000 1.059 56 S CB 0.468 63.673 63.200 0.008 0.000 0.901 56 S HN 1.143 nan 8.310 nan 0.000 0.491 57 G N 3.452 112.256 108.800 0.007 0.000 2.159 57 G HA2 -0.161 3.799 3.960 0.001 0.000 0.227 57 G HA3 -0.161 3.799 3.960 0.001 0.000 0.227 57 G C -0.099 174.802 174.900 0.002 0.000 0.986 57 G CA 0.026 45.129 45.100 0.004 0.000 0.651 57 G HN 0.692 nan 8.290 nan 0.000 0.523 58 I N 1.489 122.061 120.570 0.004 0.000 2.354 58 I HA 0.349 4.520 4.170 0.001 0.000 0.292 58 I C -1.762 174.409 176.117 0.090 0.000 0.989 58 I CA -2.890 58.411 61.300 0.001 0.000 1.188 58 I CB 0.798 38.757 38.000 -0.068 0.000 1.342 58 I HN -0.160 nan 8.210 nan 0.000 0.457 59 P HA -0.048 nan 4.420 nan 0.000 0.263 59 P C 1.011 178.434 177.300 0.205 0.000 1.168 59 P CA 0.317 63.535 63.100 0.197 0.000 0.759 59 P CB 0.445 32.311 31.700 0.277 0.000 0.782 60 S N 3.107 118.874 115.700 0.111 0.000 2.465 60 S HA -0.212 4.258 4.470 0.001 0.000 0.241 60 S C 1.774 176.411 174.600 0.062 0.000 1.000 60 S CA 0.658 58.906 58.200 0.080 0.000 0.964 60 S CB -0.520 62.706 63.200 0.042 0.000 0.763 60 S HN 0.466 nan 8.310 nan 0.000 0.512 61 R N 0.144 120.670 120.500 0.042 0.000 2.159 61 R HA 0.010 4.350 4.340 0.001 0.000 0.237 61 R C -0.498 175.692 176.300 -0.184 0.000 1.131 61 R CA 0.783 56.825 56.100 -0.096 0.000 0.982 61 R CB -0.199 29.997 30.300 -0.174 0.000 0.868 61 R HN 0.451 nan 8.270 nan 0.000 0.453 62 F N 0.631 120.574 119.950 -0.012 0.000 2.410 62 F HA 0.173 4.700 4.527 0.001 0.000 0.348 62 F C 0.403 176.181 175.800 -0.037 0.000 1.106 62 F CA -0.044 57.939 58.000 -0.029 0.000 1.163 62 F CB 1.625 40.618 39.000 -0.012 0.000 1.129 62 F HN -0.016 nan 8.300 nan 0.000 0.516 63 S N 1.454 117.214 115.700 0.100 0.000 2.607 63 S HA 0.946 5.417 4.470 0.001 0.000 0.273 63 S C -0.709 173.889 174.600 -0.004 0.000 1.148 63 S CA -0.834 57.395 58.200 0.049 0.000 0.833 63 S CB 1.815 65.023 63.200 0.014 0.000 1.130 63 S HN 0.917 nan 8.310 nan 0.000 0.470 64 G N 0.102 108.919 108.800 0.027 0.000 2.612 64 G HA2 0.745 4.706 3.960 0.001 0.000 0.298 64 G HA3 0.745 4.706 3.960 0.001 0.000 0.298 64 G C -0.923 174.041 174.900 0.107 0.000 1.336 64 G CA -0.433 44.690 45.100 0.037 0.000 0.953 64 G HN 1.636 nan 8.290 nan 0.000 0.482 65 S N -0.775 115.013 115.700 0.146 0.000 2.570 65 S HA 0.967 5.437 4.470 0.001 0.000 0.270 65 S C -0.140 174.557 174.600 0.162 0.000 1.149 65 S CA 0.017 58.296 58.200 0.132 0.000 0.837 65 S CB 1.840 65.075 63.200 0.057 0.000 1.124 65 S HN 2.638 nan 8.310 nan 0.000 0.465 66 G N 0.174 109.014 108.800 0.066 0.000 2.353 66 G HA2 0.508 4.468 3.960 0.001 0.000 0.424 66 G HA3 0.508 4.468 3.960 0.001 0.000 0.424 66 G C -0.774 174.008 174.900 -0.197 0.000 1.320 66 G CA 0.121 45.124 45.100 -0.161 0.000 0.995 66 G HN 2.448 nan 8.290 nan 0.000 0.580 67 S N -1.637 113.725 115.700 -0.564 0.000 2.614 67 S HA 0.855 5.326 4.470 0.001 0.000 0.280 67 S C 0.901 175.303 174.600 -0.331 0.000 1.111 67 S CA 0.725 58.784 58.200 -0.234 0.000 0.847 67 S CB 1.153 64.329 63.200 -0.041 0.000 1.079 67 S HN 3.108 nan 8.310 nan 0.000 0.452 68 G N 1.737 110.531 108.800 -0.010 0.000 3.377 68 G HA2 -0.291 3.669 3.960 0.001 0.000 0.304 68 G HA3 -0.291 3.669 3.960 0.001 0.000 0.304 68 G C 0.853 175.814 174.900 0.102 0.000 1.366 68 G CA 1.432 46.545 45.100 0.021 0.000 1.020 68 G HN 2.378 nan 8.290 nan 0.000 0.621 69 T N -2.647 111.880 114.554 -0.045 0.000 3.058 69 T HA 0.422 4.772 4.350 0.001 0.000 0.278 69 T C -0.092 174.606 174.700 -0.004 0.000 0.974 69 T CA 1.001 63.158 62.100 0.095 0.000 0.893 69 T CB 0.789 69.694 68.868 0.061 0.000 1.138 69 T HN 0.472 nan 8.240 nan 0.000 0.529 70 D N 0.973 121.142 120.400 -0.385 0.000 2.492 70 D HA 0.515 5.156 4.640 0.001 0.000 0.248 70 D C -1.495 174.415 176.300 -0.650 0.000 1.101 70 D CA -0.236 53.589 54.000 -0.293 0.000 0.840 70 D CB 1.588 42.295 40.800 -0.157 0.000 1.209 70 D HN 0.220 nan 8.370 nan 0.000 0.524 71 F N 0.352 120.384 119.950 0.136 0.000 2.551 71 F HA 0.411 4.939 4.527 0.001 0.000 0.316 71 F C 0.465 176.469 175.800 0.340 0.000 1.089 71 F CA -0.574 57.564 58.000 0.230 0.000 0.915 71 F CB 2.328 41.473 39.000 0.241 0.000 1.186 71 F HN -0.088 nan 8.300 nan 0.000 0.456 72 T N 3.377 118.194 114.554 0.438 0.000 2.886 72 T HA 0.556 4.906 4.350 0.001 0.000 0.292 72 T C -1.594 173.115 174.700 0.015 0.000 1.012 72 T CA -0.498 61.748 62.100 0.243 0.000 0.982 72 T CB 1.827 70.750 68.868 0.092 0.000 1.018 72 T HN 0.453 nan 8.240 nan 0.000 0.451 73 L N 2.557 123.559 121.223 -0.367 0.000 2.313 73 L HA 0.803 5.143 4.340 0.001 0.000 0.283 73 L C -0.527 176.194 176.870 -0.249 0.000 1.013 73 L CA 0.142 54.537 54.840 -0.742 0.000 0.816 73 L CB 1.467 42.434 42.059 -1.821 0.000 1.236 73 L HN 0.607 nan 8.230 nan 0.000 0.419 74 S N 5.169 120.766 115.700 -0.171 0.000 2.566 74 S HA 0.758 5.229 4.470 0.001 0.000 0.298 74 S C -0.718 173.779 174.600 -0.172 0.000 1.083 74 S CA -0.498 57.620 58.200 -0.137 0.000 0.978 74 S CB 1.490 64.618 63.200 -0.119 0.000 1.073 74 S HN 0.542 nan 8.310 nan 0.000 0.491 75 I N 2.333 122.758 120.570 -0.243 0.000 2.499 75 I HA 0.325 4.496 4.170 0.001 0.000 0.288 75 I C -0.537 175.410 176.117 -0.283 0.000 1.048 75 I CA -0.555 60.505 61.300 -0.401 0.000 1.062 75 I CB 1.874 39.580 38.000 -0.489 0.000 1.238 75 I HN 0.541 nan 8.210 nan 0.000 0.426 76 N N 4.492 123.039 118.700 -0.255 0.000 2.430 76 N HA 0.175 4.916 4.740 0.001 0.000 0.265 76 N C -0.163 175.251 175.510 -0.161 0.000 1.100 76 N CA -0.130 52.818 53.050 -0.169 0.000 0.961 76 N CB 0.780 39.192 38.487 -0.125 0.000 1.075 76 N HN 0.781 nan 8.380 nan 0.000 0.478 77 S N -0.187 115.435 115.700 -0.129 0.000 3.305 77 S HA -0.158 4.313 4.470 0.001 0.000 0.392 77 S C 0.152 174.680 174.600 -0.119 0.000 0.833 77 S CA -0.449 57.687 58.200 -0.107 0.000 1.355 77 S CB -1.944 61.208 63.200 -0.081 0.000 1.105 77 S HN 0.287 nan 8.310 nan 0.000 0.614 78 V N 3.477 123.317 119.914 -0.122 0.000 3.287 78 V HA 0.435 4.556 4.120 0.001 0.000 0.306 78 V C 0.844 176.898 176.094 -0.067 0.000 1.103 78 V CA 0.839 63.075 62.300 -0.107 0.000 1.159 78 V CB 0.531 32.302 31.823 -0.087 0.000 1.036 78 V HN 1.108 nan 8.190 nan 0.000 0.487 79 E N 0.287 120.466 120.200 -0.036 0.000 2.375 79 E HA 0.375 4.725 4.350 0.001 0.000 0.280 79 E C 0.252 176.855 176.600 0.004 0.000 0.972 79 E CA -0.331 56.056 56.400 -0.022 0.000 0.782 79 E CB 1.352 31.040 29.700 -0.020 0.000 1.229 79 E HN 0.244 nan 8.360 nan 0.000 0.439 80 S N 1.081 116.773 115.700 -0.012 0.000 2.434 80 S HA -0.387 4.083 4.470 0.001 0.000 0.250 80 S C 1.513 176.123 174.600 0.018 0.000 1.102 80 S CA 2.397 60.590 58.200 -0.013 0.000 1.104 80 S CB -0.634 62.544 63.200 -0.036 0.000 0.957 80 S HN 0.794 nan 8.310 nan 0.000 0.456 81 E N 0.799 121.020 120.200 0.034 0.000 2.409 81 E HA -0.164 4.187 4.350 0.001 0.000 0.198 81 E C 0.669 177.340 176.600 0.117 0.000 1.024 81 E CA 1.246 57.682 56.400 0.059 0.000 0.861 81 E CB -0.150 29.587 29.700 0.062 0.000 0.788 81 E HN 0.406 nan 8.360 nan 0.000 0.521 82 D N 0.812 121.303 120.400 0.152 0.000 2.349 82 D HA 0.088 4.729 4.640 0.001 0.000 0.215 82 D C 0.447 176.925 176.300 0.296 0.000 1.016 82 D CA 0.165 54.334 54.000 0.281 0.000 0.870 82 D CB 0.105 41.051 40.800 0.243 0.000 0.917 82 D HN 0.301 nan 8.370 nan 0.000 0.524 83 I N 1.585 122.254 120.570 0.166 0.000 2.671 83 I HA 0.121 4.292 4.170 0.001 0.000 0.285 83 I C 0.657 176.846 176.117 0.121 0.000 1.148 83 I CA 0.219 61.606 61.300 0.145 0.000 1.386 83 I CB 0.101 38.130 38.000 0.049 0.000 1.406 83 I HN -0.062 nan 8.210 nan 0.000 0.540 84 A N 6.048 128.970 122.820 0.169 0.000 2.428 84 A HA 0.422 4.743 4.320 0.001 0.000 0.304 84 A C -1.412 176.174 177.584 0.004 0.000 1.085 84 A CA -0.840 51.200 52.037 0.005 0.000 0.605 84 A CB 0.849 19.739 19.000 -0.184 0.000 1.393 84 A HN 0.638 nan 8.150 nan 0.000 0.541 85 N N -0.361 118.247 118.700 -0.154 0.000 2.399 85 N HA 0.611 5.351 4.740 0.001 0.000 0.295 85 N C -1.926 173.357 175.510 -0.379 0.000 1.048 85 N CA -0.090 52.880 53.050 -0.134 0.000 0.886 85 N CB 1.171 39.620 38.487 -0.063 0.000 1.185 85 N HN 0.477 nan 8.380 nan 0.000 0.487 86 Y N 1.670 121.808 120.300 -0.269 0.000 2.364 86 Y HA 0.396 4.947 4.550 0.001 0.000 0.340 86 Y C -0.764 175.000 175.900 -0.228 0.000 0.975 86 Y CA -0.570 57.407 58.100 -0.205 0.000 1.089 86 Y CB 0.898 39.049 38.460 -0.514 0.000 1.192 86 Y HN 0.429 nan 8.280 nan 0.000 0.454 87 Y N 1.277 121.753 120.300 0.293 0.000 2.536 87 Y HA 0.621 5.171 4.550 0.001 0.000 0.347 87 Y C -0.011 175.976 175.900 0.145 0.000 1.000 87 Y CA -1.374 56.856 58.100 0.216 0.000 1.051 87 Y CB 1.584 40.128 38.460 0.140 0.000 1.259 87 Y HN 0.737 nan 8.280 nan 0.000 0.468 88 c N 1.123 119.718 118.600 -0.008 0.000 2.470 88 c HA 0.851 5.421 4.570 0.001 0.000 0.341 88 c C -0.830 173.164 174.090 -0.160 0.000 1.190 88 c CA -0.693 55.323 56.329 -0.521 0.000 1.904 88 c CB 1.595 43.414 42.510 -1.151 0.000 2.354 88 c HN 0.846 nan 8.230 nan 0.000 0.509 89 Q N 1.509 121.130 119.800 -0.297 0.000 2.320 89 Q HA 0.463 4.803 4.340 0.001 0.000 0.272 89 Q C -1.696 174.010 176.000 -0.490 0.000 1.023 89 Q CA 0.028 55.618 55.803 -0.355 0.000 0.855 89 Q CB 2.437 31.027 28.738 -0.247 0.000 1.367 89 Q HN 1.017 nan 8.270 nan 0.000 0.406 90 Q N 0.665 120.160 119.800 -0.508 0.000 2.306 90 Q HA 0.628 4.969 4.340 0.001 0.000 0.265 90 Q C -0.499 175.191 176.000 -0.515 0.000 1.022 90 Q CA -0.423 55.071 55.803 -0.516 0.000 0.853 90 Q CB 1.896 30.401 28.738 -0.389 0.000 1.327 90 Q HN 0.524 nan 8.270 nan 0.000 0.449 91 S N 0.389 115.782 115.700 -0.512 0.000 2.846 91 S HA 0.161 4.632 4.470 0.001 0.000 0.249 91 S C 0.455 175.004 174.600 -0.085 0.000 1.028 91 S CA -0.077 57.809 58.200 -0.524 0.000 1.043 91 S CB -0.244 62.553 63.200 -0.673 0.000 0.990 91 S HN 0.695 nan 8.310 nan 0.000 0.564 92 N N 2.080 120.733 118.700 -0.078 0.000 2.207 92 N HA 0.068 4.808 4.740 0.001 0.000 0.182 92 N C 0.356 175.924 175.510 0.098 0.000 1.020 92 N CA 0.875 53.934 53.050 0.015 0.000 0.858 92 N CB 0.194 38.672 38.487 -0.015 0.000 0.991 92 N HN 0.382 nan 8.380 nan 0.000 0.427 93 R N -1.099 119.466 120.500 0.109 0.000 2.686 93 R HA 0.177 4.518 4.340 0.001 0.000 0.283 93 R C -1.607 174.808 176.300 0.192 0.000 0.978 93 R CA -0.866 55.324 56.100 0.150 0.000 0.897 93 R CB 1.200 31.557 30.300 0.095 0.000 1.192 93 R HN 0.145 nan 8.270 nan 0.000 0.457 94 W N 5.943 127.267 121.300 0.040 0.000 2.210 94 W HA 0.178 4.839 4.660 0.001 0.000 0.330 94 W C -1.727 174.773 176.519 -0.031 0.000 1.334 94 W CA -0.578 56.744 57.345 -0.040 0.000 1.227 94 W CB 0.643 30.047 29.460 -0.094 0.000 1.178 94 W HN 0.374 nan 8.180 nan 0.000 0.560 95 P HA 0.272 nan 4.420 nan 0.000 0.285 95 P C -0.859 176.121 177.300 -0.534 0.000 1.269 95 P CA -0.419 61.844 63.100 -1.395 0.000 0.844 95 P CB 0.919 31.668 31.700 -1.586 0.000 1.094 96 F N 0.544 120.129 119.950 -0.608 0.000 2.553 96 F HA 0.169 4.696 4.527 0.001 0.000 0.356 96 F C 1.430 176.939 175.800 -0.485 0.000 1.142 96 F CA 0.229 57.956 58.000 -0.455 0.000 1.322 96 F CB 0.665 39.411 39.000 -0.423 0.000 1.126 96 F HN 0.331 nan 8.300 nan 0.000 0.599 97 T N -0.537 113.830 114.554 -0.310 0.000 2.883 97 T HA 0.634 4.985 4.350 0.001 0.000 0.296 97 T C -1.087 173.321 174.700 -0.486 0.000 1.117 97 T CA -0.909 61.001 62.100 -0.316 0.000 1.006 97 T CB 1.916 70.686 68.868 -0.163 0.000 1.191 97 T HN 0.245 nan 8.240 nan 0.000 0.508 98 F N 0.041 119.937 119.950 -0.090 0.000 2.538 98 F HA 0.722 5.250 4.527 0.001 0.000 0.325 98 F C 1.145 176.934 175.800 -0.017 0.000 1.066 98 F CA -0.554 57.402 58.000 -0.073 0.000 0.946 98 F CB 1.815 40.752 39.000 -0.105 0.000 1.199 98 F HN 1.026 nan 8.300 nan 0.000 0.473 99 G N -0.176 108.764 108.800 0.233 0.000 2.616 99 G HA2 0.339 4.300 3.960 0.001 0.000 0.268 99 G HA3 0.339 4.300 3.960 0.001 0.000 0.268 99 G C 0.661 175.714 174.900 0.254 0.000 1.213 99 G CA -0.071 45.124 45.100 0.158 0.000 0.926 99 G HN 0.745 nan 8.290 nan 0.000 0.523 100 S N -1.004 114.794 115.700 0.163 0.000 2.481 100 S HA 0.355 4.825 4.470 0.001 0.000 0.231 100 S C 1.295 175.953 174.600 0.097 0.000 0.996 100 S CA 0.683 58.979 58.200 0.160 0.000 0.942 100 S CB -0.581 62.678 63.200 0.098 0.000 0.768 100 S HN 2.409 nan 8.310 nan 0.000 0.520 101 G N -0.498 108.270 108.800 -0.055 0.000 2.692 101 G HA2 0.076 4.036 3.960 0.001 0.000 0.686 101 G HA3 0.076 4.036 3.960 0.001 0.000 0.686 101 G C -0.677 174.127 174.900 -0.159 0.000 1.243 101 G CA -0.534 44.279 45.100 -0.479 0.000 0.782 101 G HN 0.510 nan 8.290 nan 0.000 0.625 102 T N 1.422 115.926 114.554 -0.082 0.000 2.881 102 T HA 0.575 4.926 4.350 0.001 0.000 0.290 102 T C 0.087 174.913 174.700 0.210 0.000 1.000 102 T CA -0.619 61.572 62.100 0.152 0.000 0.978 102 T CB 1.869 70.978 68.868 0.403 0.000 0.997 102 T HN 0.747 nan 8.240 nan 0.000 0.443 103 K N 2.872 123.395 120.400 0.204 0.000 2.227 103 K HA 0.554 4.874 4.320 0.001 0.000 0.280 103 K C -0.779 176.010 176.600 0.315 0.000 1.041 103 K CA -0.789 55.633 56.287 0.226 0.000 0.905 103 K CB 0.609 33.194 32.500 0.141 0.000 1.068 103 K HN 0.355 nan 8.250 nan 0.000 0.470 104 L N 3.683 125.147 121.223 0.402 0.000 2.292 104 L HA 0.357 4.697 4.340 0.001 0.000 0.284 104 L C -0.846 176.153 176.870 0.216 0.000 1.065 104 L CA 0.333 55.386 54.840 0.353 0.000 0.806 104 L CB 1.194 43.551 42.059 0.497 0.000 1.175 104 L HN 0.787 nan 8.230 nan 0.000 0.431 105 E N 4.994 125.282 120.200 0.147 0.000 2.224 105 E HA 0.463 4.814 4.350 0.001 0.000 0.265 105 E C -1.442 175.217 176.600 0.097 0.000 0.878 105 E CA -0.598 55.883 56.400 0.135 0.000 0.759 105 E CB 1.346 31.137 29.700 0.151 0.000 1.164 105 E HN 0.652 nan 8.360 nan 0.000 0.414 106 I N 3.922 124.542 120.570 0.082 0.000 2.359 106 I HA 0.285 4.456 4.170 0.001 0.000 0.294 106 I C -0.086 176.044 176.117 0.021 0.000 0.987 106 I CA -0.761 60.553 61.300 0.023 0.000 1.225 106 I CB 1.543 39.524 38.000 -0.032 0.000 1.366 106 I HN 0.329 nan 8.210 nan 0.000 0.466 107 K N 7.151 127.554 120.400 0.004 0.000 2.299 107 K HA 0.329 4.649 4.320 0.001 0.000 0.268 107 K C -0.243 176.257 176.600 -0.166 0.000 1.075 107 K CA -0.540 55.755 56.287 0.013 0.000 0.936 107 K CB 0.892 33.455 32.500 0.105 0.000 1.228 107 K HN 0.579 nan 8.250 nan 0.000 0.454 108 R N 1.018 121.211 120.500 -0.512 0.000 2.730 108 R HA 0.662 5.003 4.340 0.001 0.000 0.228 108 R C -0.324 175.812 176.300 -0.273 0.000 1.312 108 R CA -0.932 54.930 56.100 -0.396 0.000 1.093 108 R CB 0.357 30.387 30.300 -0.451 0.000 1.583 108 R HN 0.307 nan 8.270 nan 0.000 0.535 109 A N 0.850 123.592 122.820 -0.129 0.000 2.371 109 A HA 0.181 4.502 4.320 0.001 0.000 0.257 109 A C -0.779 176.877 177.584 0.119 0.000 1.089 109 A CA -0.496 51.548 52.037 0.013 0.000 0.794 109 A CB -0.073 18.936 19.000 0.014 0.000 1.029 109 A HN 0.707 nan 8.150 nan 0.000 0.488 110 D N 0.572 121.106 120.400 0.224 0.000 2.488 110 D HA 0.421 5.061 4.640 0.001 0.000 0.238 110 D C 0.150 176.594 176.300 0.241 0.000 1.138 110 D CA 1.582 55.775 54.000 0.322 0.000 0.873 110 D CB 0.718 41.665 40.800 0.245 0.000 1.183 110 D HN 0.751 nan 8.370 nan 0.000 0.458 111 A N 1.378 124.372 122.820 0.290 0.000 2.393 111 A HA 0.729 5.049 4.320 0.001 0.000 0.306 111 A C -0.445 177.204 177.584 0.109 0.000 1.050 111 A CA -0.734 51.412 52.037 0.181 0.000 0.724 111 A CB 1.472 20.575 19.000 0.171 0.000 1.248 111 A HN 0.574 nan 8.150 nan 0.000 0.424 112 A N 3.655 126.504 122.820 0.048 0.000 2.371 112 A HA 0.743 5.064 4.320 0.001 0.000 0.257 112 A C -2.215 175.356 177.584 -0.021 0.000 1.089 112 A CA -1.348 50.661 52.037 -0.047 0.000 0.794 112 A CB -0.225 18.779 19.000 0.007 0.000 1.029 112 A HN 0.623 nan 8.150 nan 0.000 0.488 113 P HA 0.246 nan 4.420 nan 0.000 0.276 113 P C -0.529 176.817 177.300 0.077 0.000 1.244 113 P CA -0.047 63.105 63.100 0.087 0.000 0.801 113 P CB 0.790 32.493 31.700 0.005 0.000 1.006 114 T N 1.141 115.769 114.554 0.125 0.000 2.788 114 T HA 0.324 4.674 4.350 0.001 0.000 0.296 114 T C -0.054 174.721 174.700 0.124 0.000 1.009 114 T CA -0.328 61.831 62.100 0.099 0.000 0.949 114 T CB 0.244 69.170 68.868 0.097 0.000 0.946 114 T HN 0.062 nan 8.240 nan 0.000 0.453 115 V N 3.598 123.560 119.914 0.080 0.000 2.539 115 V HA 0.662 4.783 4.120 0.001 0.000 0.292 115 V C 0.094 176.219 176.094 0.052 0.000 1.045 115 V CA -0.620 61.725 62.300 0.075 0.000 0.945 115 V CB 1.715 33.543 31.823 0.008 0.000 0.993 115 V HN 0.933 nan 8.190 nan 0.000 0.464 116 S N 4.334 120.077 115.700 0.071 0.000 2.575 116 S HA 0.683 5.153 4.470 0.001 0.000 0.278 116 S C -0.842 173.622 174.600 -0.227 0.000 1.139 116 S CA -0.407 57.748 58.200 -0.075 0.000 0.954 116 S CB 1.941 65.217 63.200 0.127 0.000 1.054 116 S HN 0.597 nan 8.310 nan 0.000 0.483 117 I N 2.311 122.604 120.570 -0.463 0.000 2.493 117 I HA 0.710 4.880 4.170 0.001 0.000 0.298 117 I C -1.869 173.800 176.117 -0.747 0.000 0.998 117 I CA -0.895 60.184 61.300 -0.369 0.000 1.137 117 I CB 0.684 38.599 38.000 -0.142 0.000 1.310 117 I HN 0.571 nan 8.210 nan 0.000 0.445 118 F N 7.350 127.175 119.950 -0.210 0.000 2.507 118 F HA 0.568 5.096 4.527 0.001 0.000 0.328 118 F C -2.292 173.239 175.800 -0.448 0.000 1.136 118 F CA -2.014 55.804 58.000 -0.303 0.000 0.930 118 F CB 1.421 40.256 39.000 -0.275 0.000 1.166 118 F HN 0.298 nan 8.300 nan 0.000 0.436 119 P HA 0.155 nan 4.420 nan 0.000 0.275 119 P C -2.399 174.677 177.300 -0.374 0.000 1.228 119 P CA -1.020 61.571 63.100 -0.849 0.000 0.786 119 P CB 0.054 31.178 31.700 -0.961 0.000 0.927 120 P HA -0.020 nan 4.420 nan 0.000 0.268 120 P C -0.252 176.937 177.300 -0.186 0.000 1.208 120 P CA 0.175 63.097 63.100 -0.297 0.000 0.777 120 P CB 0.338 31.759 31.700 -0.464 0.000 0.875 121 S N -0.133 115.487 115.700 -0.134 0.000 2.617 121 S HA 0.116 4.587 4.470 0.001 0.000 0.269 121 S C 1.579 176.147 174.600 -0.054 0.000 1.292 121 S CA -0.087 58.066 58.200 -0.078 0.000 1.010 121 S CB 0.975 64.135 63.200 -0.066 0.000 0.944 121 S HN 0.538 nan 8.310 nan 0.000 0.536 122 S N 1.296 116.982 115.700 -0.023 0.000 2.353 122 S HA -0.196 4.274 4.470 0.001 0.000 0.222 122 S C 1.585 176.178 174.600 -0.011 0.000 1.035 122 S CA 1.973 60.172 58.200 -0.003 0.000 1.025 122 S CB -1.032 62.172 63.200 0.008 0.000 0.902 122 S HN 0.832 nan 8.310 nan 0.000 0.440 123 E N 1.058 121.247 120.200 -0.018 0.000 2.147 123 E HA -0.242 4.109 4.350 0.001 0.000 0.199 123 E C 2.169 178.753 176.600 -0.026 0.000 1.005 123 E CA 1.770 58.159 56.400 -0.019 0.000 0.810 123 E CB -0.340 29.347 29.700 -0.023 0.000 0.736 123 E HN 0.728 nan 8.360 nan 0.000 0.460 124 Q N 0.313 120.088 119.800 -0.042 0.000 1.994 124 Q HA -0.114 4.226 4.340 0.001 0.000 0.198 124 Q C 2.215 178.189 176.000 -0.044 0.000 0.976 124 Q CA 1.017 56.787 55.803 -0.054 0.000 0.828 124 Q CB -0.137 28.549 28.738 -0.086 0.000 0.894 124 Q HN 0.298 nan 8.270 nan 0.000 0.432 125 L N 0.487 121.684 121.223 -0.042 0.000 2.051 125 L HA -0.273 4.067 4.340 0.001 0.000 0.214 125 L C 2.525 179.400 176.870 0.009 0.000 1.076 125 L CA 1.806 56.641 54.840 -0.009 0.000 0.758 125 L CB -0.846 41.230 42.059 0.028 0.000 0.890 125 L HN 0.350 nan 8.230 nan 0.000 0.433 126 T N -1.661 112.896 114.554 0.005 0.000 2.778 126 T HA -0.227 4.123 4.350 0.001 0.000 0.269 126 T C 1.894 176.596 174.700 0.003 0.000 1.050 126 T CA 1.780 63.884 62.100 0.008 0.000 1.137 126 T CB -0.198 68.672 68.868 0.003 0.000 0.860 126 T HN 0.260 nan 8.240 nan 0.000 0.468 127 S N -0.315 115.381 115.700 -0.005 0.000 2.671 127 S HA 0.339 4.810 4.470 0.001 0.000 0.220 127 S C 1.347 175.945 174.600 -0.004 0.000 0.951 127 S CA 0.562 58.758 58.200 -0.007 0.000 0.932 127 S CB -0.727 62.464 63.200 -0.015 0.000 0.777 127 S HN 0.769 nan 8.310 nan 0.000 0.508 128 G N 0.124 108.927 108.800 0.004 0.000 2.225 128 G HA2 -0.069 3.892 3.960 0.001 0.000 0.264 128 G HA3 -0.069 3.892 3.960 0.001 0.000 0.264 128 G C 0.154 175.056 174.900 0.004 0.000 1.060 128 G CA -0.065 45.042 45.100 0.012 0.000 0.833 128 G HN 1.025 nan 8.290 nan 0.000 0.498 129 G N -1.586 107.207 108.800 -0.013 0.000 2.696 129 G HA2 0.983 4.943 3.960 0.001 0.000 0.295 129 G HA3 0.983 4.943 3.960 0.001 0.000 0.295 129 G C -0.703 174.146 174.900 -0.086 0.000 1.398 129 G CA 0.131 45.209 45.100 -0.037 0.000 0.920 129 G HN 1.786 nan 8.290 nan 0.000 0.492 130 A N 0.445 123.184 122.820 -0.136 0.000 2.402 130 A HA 0.809 5.129 4.320 0.001 0.000 0.291 130 A C -0.497 176.905 177.584 -0.303 0.000 1.051 130 A CA -0.535 51.317 52.037 -0.308 0.000 0.716 130 A CB 1.656 20.360 19.000 -0.493 0.000 1.223 130 A HN 0.971 nan 8.150 nan 0.000 0.425 131 S N 1.215 116.727 115.700 -0.312 0.000 2.659 131 S HA 0.509 4.979 4.470 0.001 0.000 0.312 131 S C -0.478 173.961 174.600 -0.267 0.000 1.114 131 S CA -0.447 57.597 58.200 -0.258 0.000 1.063 131 S CB 1.379 64.469 63.200 -0.184 0.000 0.996 131 S HN 0.664 nan 8.310 nan 0.000 0.478 132 V N 4.166 123.923 119.914 -0.261 0.000 2.383 132 V HA 0.456 4.577 4.120 0.001 0.000 0.275 132 V C 0.007 176.096 176.094 -0.010 0.000 1.036 132 V CA -0.567 61.663 62.300 -0.117 0.000 0.889 132 V CB 1.235 33.078 31.823 0.033 0.000 0.985 132 V HN 0.632 nan 8.190 nan 0.000 0.459 133 V N 3.998 123.933 119.914 0.034 0.000 2.547 133 V HA 0.518 4.638 4.120 0.001 0.000 0.299 133 V C -0.159 175.975 176.094 0.065 0.000 1.040 133 V CA -0.460 61.837 62.300 -0.006 0.000 0.913 133 V CB 1.904 33.572 31.823 -0.257 0.000 0.992 133 V HN 1.004 nan 8.190 nan 0.000 0.449 134 c N 5.194 123.821 118.600 0.045 0.000 2.547 134 c HA 0.766 5.337 4.570 0.001 0.000 0.313 134 c C -1.295 172.813 174.090 0.029 0.000 1.191 134 c CA -0.594 55.750 56.329 0.026 0.000 1.474 134 c CB 0.750 43.307 42.510 0.079 0.000 2.081 134 c HN 0.675 nan 8.230 nan 0.000 0.476 135 F N 6.256 126.330 119.950 0.205 0.000 2.449 135 F HA 0.563 5.091 4.527 0.001 0.000 0.342 135 F C -0.157 175.730 175.800 0.145 0.000 1.127 135 F CA -1.261 56.841 58.000 0.170 0.000 0.975 135 F CB 1.436 40.556 39.000 0.201 0.000 1.146 135 F HN 0.204 nan 8.300 nan 0.000 0.444 136 L N 4.436 125.884 121.223 0.375 0.000 2.297 136 L HA 0.369 4.709 4.340 0.001 0.000 0.277 136 L C -0.329 176.812 176.870 0.452 0.000 1.040 136 L CA -0.183 54.853 54.840 0.326 0.000 0.867 136 L CB 0.159 42.358 42.059 0.235 0.000 1.244 136 L HN 0.597 nan 8.230 nan 0.000 0.433 137 N N 3.820 122.715 118.700 0.325 0.000 2.405 137 N HA 0.330 5.070 4.740 0.001 0.000 0.299 137 N C -0.167 175.438 175.510 0.158 0.000 1.075 137 N CA -0.735 52.432 53.050 0.195 0.000 0.884 137 N CB 1.140 39.681 38.487 0.091 0.000 1.194 137 N HN 0.424 nan 8.380 nan 0.000 0.491 138 N N 1.183 119.882 118.700 -0.000 0.000 2.727 138 N HA -0.184 4.556 4.740 0.001 0.000 0.251 138 N C -1.276 174.265 175.510 0.052 0.000 1.040 138 N CA 0.747 53.778 53.050 -0.033 0.000 0.712 138 N CB -1.194 37.297 38.487 0.006 0.000 0.912 138 N HN 0.386 nan 8.380 nan 0.000 0.545 139 F N -0.882 119.140 119.950 0.120 0.000 2.523 139 F HA 0.815 5.342 4.527 0.001 0.000 0.329 139 F C -0.383 175.605 175.800 0.312 0.000 1.061 139 F CA -1.355 56.688 58.000 0.071 0.000 0.967 139 F CB 1.079 39.989 39.000 -0.151 0.000 1.218 139 F HN 0.037 nan 8.300 nan 0.000 0.480 140 Y N 2.231 122.797 120.300 0.444 0.000 2.480 140 Y HA 0.463 5.013 4.550 0.001 0.000 0.329 140 Y C -2.908 173.261 175.900 0.448 0.000 1.127 140 Y CA -2.277 56.086 58.100 0.438 0.000 1.037 140 Y CB 2.271 40.894 38.460 0.272 0.000 1.320 140 Y HN 0.564 nan 8.280 nan 0.000 0.446 141 P HA 0.053 nan 4.420 nan 0.000 0.274 141 P C -0.371 176.867 177.300 -0.103 0.000 1.260 141 P CA -0.011 62.638 63.100 -0.752 0.000 0.793 141 P CB 0.909 32.256 31.700 -0.588 0.000 1.048 142 K N -0.752 119.368 120.400 -0.465 0.000 2.439 142 K HA 0.004 4.324 4.320 0.001 0.000 0.197 142 K C -0.002 176.649 176.600 0.084 0.000 1.041 142 K CA 0.540 56.683 56.287 -0.240 0.000 0.970 142 K CB -0.370 31.400 32.500 -1.217 0.000 0.773 142 K HN 0.251 nan 8.250 nan 0.000 0.479 143 D N 1.776 122.111 120.400 -0.109 0.000 2.425 143 D HA 0.198 4.839 4.640 0.001 0.000 0.247 143 D C -0.211 176.004 176.300 -0.142 0.000 1.147 143 D CA 0.540 54.458 54.000 -0.137 0.000 0.879 143 D CB 1.082 41.761 40.800 -0.201 0.000 1.179 143 D HN 0.283 nan 8.370 nan 0.000 0.456 144 I N 1.410 121.930 120.570 -0.083 0.000 2.763 144 I HA 0.127 4.298 4.170 0.001 0.000 0.292 144 I C -1.884 174.239 176.117 0.010 0.000 1.610 144 I CA -0.664 60.573 61.300 -0.105 0.000 1.002 144 I CB 1.916 39.729 38.000 -0.312 0.000 1.416 144 I HN 0.159 nan 8.210 nan 0.000 0.479 145 N N 4.435 123.133 118.700 -0.003 0.000 2.272 145 N HA 0.612 5.353 4.740 0.001 0.000 0.305 145 N C -1.732 173.800 175.510 0.036 0.000 1.103 145 N CA -0.400 52.682 53.050 0.053 0.000 0.791 145 N CB 3.147 41.651 38.487 0.029 0.000 1.356 145 N HN 0.303 nan 8.380 nan 0.000 0.486 146 V N 1.422 121.382 119.914 0.076 0.000 2.540 146 V HA 0.437 4.558 4.120 0.001 0.000 0.302 146 V C -0.768 175.356 176.094 0.051 0.000 1.035 146 V CA -0.609 61.711 62.300 0.032 0.000 0.873 146 V CB 1.806 33.666 31.823 0.062 0.000 0.992 146 V HN 0.598 nan 8.190 nan 0.000 0.428 147 K N 5.371 125.745 120.400 -0.043 0.000 2.324 147 K HA 0.478 4.799 4.320 0.001 0.000 0.253 147 K C -1.913 174.624 176.600 -0.104 0.000 0.932 147 K CA -0.633 55.656 56.287 0.003 0.000 0.799 147 K CB 1.556 34.053 32.500 -0.005 0.000 1.154 147 K HN 0.680 nan 8.250 nan 0.000 0.425 148 W N 3.220 124.534 121.300 0.023 0.000 2.529 148 W HA 0.421 5.081 4.660 0.001 0.000 0.321 148 W C -0.559 175.960 176.519 0.001 0.000 1.047 148 W CA -0.458 56.904 57.345 0.027 0.000 1.216 148 W CB 1.734 31.220 29.460 0.043 0.000 1.357 148 W HN 0.359 nan 8.180 nan 0.000 0.489 149 K N 4.158 124.675 120.400 0.195 0.000 2.482 149 K HA 0.567 4.888 4.320 0.001 0.000 0.251 149 K C -1.039 175.566 176.600 0.008 0.000 0.936 149 K CA -0.717 55.610 56.287 0.066 0.000 0.791 149 K CB 2.237 34.732 32.500 -0.009 0.000 1.213 149 K HN 0.325 nan 8.250 nan 0.000 0.428 150 I N 2.561 123.055 120.570 -0.128 0.000 2.378 150 I HA 0.152 4.322 4.170 0.001 0.000 0.291 150 I C -0.406 175.494 176.117 -0.362 0.000 0.992 150 I CA -0.543 60.515 61.300 -0.404 0.000 1.154 150 I CB 1.474 39.082 38.000 -0.654 0.000 1.315 150 I HN 0.686 nan 8.210 nan 0.000 0.448 151 D N 5.629 125.821 120.400 -0.347 0.000 2.686 151 D HA -0.198 4.442 4.640 0.001 0.000 0.235 151 D C 1.204 177.431 176.300 -0.121 0.000 1.160 151 D CA 1.495 55.379 54.000 -0.193 0.000 0.645 151 D CB -0.753 39.983 40.800 -0.107 0.000 1.039 151 D HN 1.166 nan 8.370 nan 0.000 0.423 152 G N -0.756 107.977 108.800 -0.111 0.000 2.220 152 G HA2 -0.350 3.611 3.960 0.001 0.000 0.269 152 G HA3 -0.350 3.611 3.960 0.001 0.000 0.269 152 G C 0.413 175.278 174.900 -0.057 0.000 0.977 152 G CA 0.725 45.782 45.100 -0.071 0.000 0.634 152 G HN 0.778 nan 8.290 nan 0.000 0.539 153 S N 0.454 116.111 115.700 -0.072 0.000 2.429 153 S HA 0.478 4.949 4.470 0.001 0.000 0.302 153 S C 0.270 174.850 174.600 -0.033 0.000 1.115 153 S CA -0.183 57.988 58.200 -0.048 0.000 1.095 153 S CB 1.027 64.198 63.200 -0.048 0.000 0.987 153 S HN 0.448 nan 8.310 nan 0.000 0.474 154 E N 2.804 123.002 120.200 -0.004 0.000 2.558 154 E HA -0.049 4.302 4.350 0.001 0.000 0.255 154 E C -0.046 176.580 176.600 0.042 0.000 0.968 154 E CA 0.158 56.575 56.400 0.029 0.000 0.939 154 E CB 0.408 30.125 29.700 0.030 0.000 0.921 154 E HN 0.357 nan 8.360 nan 0.000 0.477 155 R N 3.013 123.569 120.500 0.092 0.000 2.589 155 R HA 0.196 4.537 4.340 0.001 0.000 0.293 155 R C -0.133 176.233 176.300 0.110 0.000 0.963 155 R CA -0.013 56.139 56.100 0.086 0.000 0.905 155 R CB 1.102 31.460 30.300 0.097 0.000 1.144 155 R HN 0.667 nan 8.270 nan 0.000 0.459 156 Q N 1.108 120.943 119.800 0.059 0.000 2.123 156 Q HA 0.252 4.593 4.340 0.001 0.000 0.244 156 Q C -0.487 175.521 176.000 0.014 0.000 0.769 156 Q CA -0.227 55.608 55.803 0.053 0.000 0.938 156 Q CB 0.812 29.583 28.738 0.055 0.000 1.170 156 Q HN 0.502 nan 8.270 nan 0.000 0.469 157 N N 0.241 118.940 118.700 -0.001 0.000 2.529 157 N HA 0.341 5.081 4.740 0.001 0.000 0.278 157 N C 0.401 175.877 175.510 -0.056 0.000 1.146 157 N CA 1.204 54.245 53.050 -0.015 0.000 0.980 157 N CB 1.186 39.673 38.487 -0.000 0.000 1.124 157 N HN 0.284 nan 8.380 nan 0.000 0.458 158 G N 0.079 108.845 108.800 -0.058 0.000 2.176 158 G HA2 -0.219 3.741 3.960 0.001 0.000 0.252 158 G HA3 -0.219 3.741 3.960 0.001 0.000 0.252 158 G C -0.557 174.246 174.900 -0.161 0.000 1.024 158 G CA 0.095 45.139 45.100 -0.093 0.000 0.755 158 G HN 0.433 nan 8.290 nan 0.000 0.507 159 V N 1.261 121.092 119.914 -0.139 0.000 2.334 159 V HA 0.595 4.716 4.120 0.001 0.000 0.281 159 V C 0.468 176.514 176.094 -0.081 0.000 1.016 159 V CA -0.584 61.607 62.300 -0.180 0.000 0.832 159 V CB 1.512 33.236 31.823 -0.165 0.000 0.999 159 V HN 0.312 nan 8.190 nan 0.000 0.439 160 L N 5.519 126.687 121.223 -0.092 0.000 2.313 160 L HA 0.610 4.951 4.340 0.001 0.000 0.283 160 L C -0.040 176.778 176.870 -0.087 0.000 1.013 160 L CA -0.394 54.414 54.840 -0.054 0.000 0.816 160 L CB 1.711 43.741 42.059 -0.048 0.000 1.236 160 L HN 0.549 nan 8.230 nan 0.000 0.419 161 N N 1.104 119.723 118.700 -0.136 0.000 2.518 161 N HA 0.562 5.303 4.740 0.001 0.000 0.284 161 N C -0.969 174.213 175.510 -0.547 0.000 1.230 161 N CA -0.429 52.385 53.050 -0.394 0.000 0.941 161 N CB 2.131 40.250 38.487 -0.613 0.000 1.219 161 N HN 0.449 nan 8.380 nan 0.000 0.560 162 S N -0.338 114.873 115.700 -0.815 0.000 2.543 162 S HA 0.564 5.035 4.470 0.001 0.000 0.273 162 S C -2.055 172.249 174.600 -0.493 0.000 1.152 162 S CA -0.741 57.188 58.200 -0.452 0.000 0.910 162 S CB 0.610 63.734 63.200 -0.127 0.000 1.105 162 S HN 0.426 nan 8.310 nan 0.000 0.465 163 W N 2.764 124.145 121.300 0.134 0.000 2.844 163 W HA 0.430 5.091 4.660 0.001 0.000 0.340 163 W C 0.317 176.912 176.519 0.127 0.000 1.093 163 W CA -0.781 56.660 57.345 0.160 0.000 1.212 163 W CB 1.696 31.259 29.460 0.172 0.000 1.422 163 W HN 0.790 nan 8.180 nan 0.000 0.515 164 T N -1.365 113.383 114.554 0.323 0.000 2.927 164 T HA 0.308 4.659 4.350 0.001 0.000 0.281 164 T C -0.039 174.800 174.700 0.231 0.000 0.998 164 T CA -0.503 61.712 62.100 0.191 0.000 1.019 164 T CB 1.877 70.789 68.868 0.073 0.000 1.061 164 T HN 0.141 nan 8.240 nan 0.000 0.518 165 D N 0.306 120.784 120.400 0.130 0.000 2.433 165 D HA 0.179 4.819 4.640 0.001 0.000 0.255 165 D C 0.318 176.562 176.300 -0.094 0.000 1.226 165 D CA -0.400 53.671 54.000 0.118 0.000 1.015 165 D CB 0.351 41.193 40.800 0.071 0.000 1.091 165 D HN 0.721 nan 8.370 nan 0.000 0.527 166 Q N 0.661 120.299 119.800 -0.269 0.000 2.315 166 Q HA -0.040 4.300 4.340 0.001 0.000 0.289 166 Q C -0.288 175.510 176.000 -0.337 0.000 1.044 166 Q CA 0.186 55.567 55.803 -0.704 0.000 0.920 166 Q CB 0.552 29.004 28.738 -0.477 0.000 1.214 166 Q HN 0.297 nan 8.270 nan 0.000 0.392 167 D N 1.619 121.812 120.400 -0.345 0.000 2.390 167 D HA -0.024 4.617 4.640 0.001 0.000 0.249 167 D C 0.266 176.487 176.300 -0.131 0.000 1.144 167 D CA 0.157 54.043 54.000 -0.189 0.000 0.880 167 D CB 0.983 41.677 40.800 -0.176 0.000 1.182 167 D HN 0.688 nan 8.370 nan 0.000 0.451 168 S N 3.218 118.870 115.700 -0.081 0.000 2.650 168 S HA 0.020 4.490 4.470 0.001 0.000 0.219 168 S C 1.003 175.579 174.600 -0.040 0.000 0.960 168 S CA 0.009 58.182 58.200 -0.045 0.000 0.925 168 S CB 0.234 63.421 63.200 -0.021 0.000 0.775 168 S HN 0.385 nan 8.310 nan 0.000 0.525 169 K N 1.604 121.970 120.400 -0.056 0.000 2.313 169 K HA 0.125 4.445 4.320 0.001 0.000 0.197 169 K C 0.299 176.868 176.600 -0.052 0.000 1.061 169 K CA 1.026 57.286 56.287 -0.046 0.000 0.980 169 K CB 0.050 32.521 32.500 -0.047 0.000 0.888 169 K HN 0.662 nan 8.250 nan 0.000 0.502 170 D N -1.467 118.889 120.400 -0.073 0.000 2.615 170 D HA 0.071 4.711 4.640 0.001 0.000 0.274 170 D C -0.455 175.778 176.300 -0.110 0.000 1.512 170 D CA -0.156 53.798 54.000 -0.077 0.000 0.803 170 D CB 0.081 40.843 40.800 -0.063 0.000 1.182 170 D HN -0.151 nan 8.370 nan 0.000 0.473 171 S N -0.508 115.113 115.700 -0.132 0.000 3.521 171 S HA -0.178 4.292 4.470 0.001 0.000 0.328 171 S C 0.653 175.137 174.600 -0.193 0.000 1.165 171 S CA 1.343 59.438 58.200 -0.175 0.000 0.941 171 S CB -2.342 60.747 63.200 -0.185 0.000 0.951 171 S HN 0.910 nan 8.310 nan 0.000 0.539 172 T N -1.892 112.554 114.554 -0.179 0.000 2.889 172 T HA 0.806 5.157 4.350 0.001 0.000 0.278 172 T C -0.380 174.127 174.700 -0.320 0.000 0.995 172 T CA -0.673 61.378 62.100 -0.081 0.000 0.966 172 T CB 1.114 69.952 68.868 -0.050 0.000 1.237 172 T HN 0.140 nan 8.240 nan 0.000 0.591 173 Y N -1.053 119.059 120.300 -0.314 0.000 2.602 173 Y HA 0.717 5.267 4.550 0.001 0.000 0.342 173 Y C 0.181 175.551 175.900 -0.884 0.000 1.029 173 Y CA -0.844 56.961 58.100 -0.492 0.000 1.080 173 Y CB 2.699 40.894 38.460 -0.442 0.000 1.284 173 Y HN 0.846 nan 8.280 nan 0.000 0.485 174 S N 1.697 117.217 115.700 -0.300 0.000 2.550 174 S HA 0.761 5.231 4.470 0.001 0.000 0.270 174 S C -1.299 173.445 174.600 0.241 0.000 1.145 174 S CA -0.953 57.199 58.200 -0.081 0.000 0.852 174 S CB 1.902 65.066 63.200 -0.060 0.000 1.119 174 S HN 0.632 nan 8.310 nan 0.000 0.465 175 M N 0.627 120.461 119.600 0.390 0.000 2.531 175 M HA 0.847 5.328 4.480 0.001 0.000 0.286 175 M C -1.198 175.198 176.300 0.160 0.000 1.232 175 M CA -0.492 54.923 55.300 0.193 0.000 0.877 175 M CB 2.309 35.005 32.600 0.161 0.000 1.726 175 M HN 0.544 nan 8.290 nan 0.000 0.463 176 S N 1.076 116.796 115.700 0.032 0.000 2.500 176 S HA 0.782 5.253 4.470 0.001 0.000 0.301 176 S C -0.931 173.685 174.600 0.027 0.000 1.092 176 S CA -0.658 57.662 58.200 0.201 0.000 1.030 176 S CB 1.833 65.227 63.200 0.322 0.000 1.031 176 S HN 0.859 nan 8.310 nan 0.000 0.483 177 S N 1.508 117.288 115.700 0.133 0.000 2.519 177 S HA 0.717 5.188 4.470 0.001 0.000 0.309 177 S C -1.087 173.623 174.600 0.184 0.000 1.100 177 S CA -0.381 57.925 58.200 0.178 0.000 1.059 177 S CB 1.097 64.547 63.200 0.418 0.000 1.008 177 S HN 0.813 nan 8.310 nan 0.000 0.478 178 T N 5.255 119.805 114.554 -0.007 0.000 2.890 178 T HA 0.401 4.752 4.350 0.001 0.000 0.295 178 T C -1.265 173.227 174.700 -0.347 0.000 0.993 178 T CA -0.430 61.585 62.100 -0.142 0.000 0.979 178 T CB 1.068 69.874 68.868 -0.103 0.000 0.967 178 T HN 0.503 nan 8.240 nan 0.000 0.441 179 L N 4.431 125.284 121.223 -0.616 0.000 2.265 179 L HA 0.605 4.945 4.340 0.001 0.000 0.289 179 L C -0.327 176.320 176.870 -0.373 0.000 1.033 179 L CA 0.033 54.478 54.840 -0.659 0.000 0.814 179 L CB 0.627 41.987 42.059 -1.165 0.000 1.203 179 L HN 0.577 nan 8.230 nan 0.000 0.423 180 T N 6.699 121.108 114.554 -0.242 0.000 2.772 180 T HA 0.727 5.077 4.350 0.001 0.000 0.288 180 T C -0.542 174.099 174.700 -0.098 0.000 0.994 180 T CA -0.290 61.714 62.100 -0.161 0.000 0.951 180 T CB 0.825 69.620 68.868 -0.121 0.000 0.933 180 T HN 0.352 nan 8.240 nan 0.000 0.447 181 L N 2.282 123.466 121.223 -0.065 0.000 2.371 181 L HA 0.642 4.982 4.340 0.001 0.000 0.262 181 L C 0.950 177.837 176.870 0.029 0.000 1.006 181 L CA -1.051 53.800 54.840 0.018 0.000 0.818 181 L CB 1.347 43.475 42.059 0.115 0.000 1.354 181 L HN 0.689 nan 8.230 nan 0.000 0.415 182 T N -2.871 111.715 114.554 0.055 0.000 2.748 182 T HA 0.151 4.502 4.350 0.001 0.000 0.304 182 T C 1.022 175.786 174.700 0.106 0.000 1.041 182 T CA -0.228 61.904 62.100 0.054 0.000 1.033 182 T CB 0.726 69.622 68.868 0.048 0.000 0.995 182 T HN 0.683 nan 8.240 nan 0.000 0.536 183 K N 0.312 120.770 120.400 0.097 0.000 2.026 183 K HA -0.175 4.146 4.320 0.001 0.000 0.208 183 K C 1.767 178.466 176.600 0.165 0.000 1.048 183 K CA 1.980 58.361 56.287 0.158 0.000 0.929 183 K CB -0.429 32.136 32.500 0.108 0.000 0.713 183 K HN 0.674 nan 8.250 nan 0.000 0.439 184 D N 0.345 120.806 120.400 0.100 0.000 2.106 184 D HA -0.213 4.428 4.640 0.001 0.000 0.191 184 D C 1.805 178.155 176.300 0.084 0.000 0.997 184 D CA 1.586 55.628 54.000 0.070 0.000 0.834 184 D CB -0.124 40.703 40.800 0.045 0.000 0.956 184 D HN 0.263 nan 8.370 nan 0.000 0.448 185 E N -0.645 119.626 120.200 0.118 0.000 2.051 185 E HA -0.221 4.130 4.350 0.001 0.000 0.192 185 E C 1.961 178.718 176.600 0.262 0.000 0.991 185 E CA 0.963 57.458 56.400 0.157 0.000 0.799 185 E CB -0.488 29.307 29.700 0.158 0.000 0.748 185 E HN 0.462 nan 8.360 nan 0.000 0.449 186 Y N 1.147 121.546 120.300 0.166 0.000 2.352 186 Y HA -0.097 4.454 4.550 0.001 0.000 0.292 186 Y C 1.718 177.759 175.900 0.236 0.000 1.136 186 Y CA 1.657 59.904 58.100 0.246 0.000 1.227 186 Y CB 0.050 38.583 38.460 0.122 0.000 0.991 186 Y HN 0.044 nan 8.280 nan 0.000 0.545 187 E N 0.737 120.943 120.200 0.010 0.000 2.072 187 E HA -0.126 4.224 4.350 0.001 0.000 0.191 187 E C 1.337 177.865 176.600 -0.119 0.000 0.985 187 E CA 1.044 57.383 56.400 -0.102 0.000 0.801 187 E CB -0.342 29.349 29.700 -0.015 0.000 0.750 187 E HN 0.526 nan 8.360 nan 0.000 0.452 188 R N 1.148 121.579 120.500 -0.116 0.000 3.385 188 R HA 0.086 4.427 4.340 0.001 0.000 0.236 188 R C -0.043 175.944 176.300 -0.523 0.000 1.663 188 R CA 0.242 56.185 56.100 -0.262 0.000 1.444 188 R CB -0.193 29.944 30.300 -0.273 0.000 1.218 188 R HN 0.120 nan 8.270 nan 0.000 0.575 189 H N -1.391 117.614 119.070 -0.109 0.000 3.064 189 H HA 0.106 4.663 4.556 0.001 0.000 0.352 189 H C -0.302 174.905 175.328 -0.203 0.000 1.260 189 H CA -0.871 55.070 56.048 -0.178 0.000 1.160 189 H CB 1.505 31.117 29.762 -0.249 0.000 1.879 189 H HN 0.030 nan 8.280 nan 0.000 0.544 190 N N 0.379 119.026 118.700 -0.089 0.000 2.517 190 N HA -0.023 4.718 4.740 0.001 0.000 0.202 190 N C 0.035 175.424 175.510 -0.202 0.000 1.042 190 N CA 0.180 53.158 53.050 -0.119 0.000 0.952 190 N CB 0.668 39.101 38.487 -0.090 0.000 1.211 190 N HN 0.279 nan 8.380 nan 0.000 0.458 191 S N -0.470 115.061 115.700 -0.282 0.000 2.489 191 S HA 0.397 4.868 4.470 0.001 0.000 0.291 191 S C -1.573 172.746 174.600 -0.469 0.000 1.151 191 S CA -0.558 57.460 58.200 -0.303 0.000 1.082 191 S CB 0.339 63.428 63.200 -0.184 0.000 1.019 191 S HN 0.224 nan 8.310 nan 0.000 0.492 192 Y N 1.817 121.930 120.300 -0.312 0.000 2.376 192 Y HA 0.532 5.082 4.550 0.001 0.000 0.340 192 Y C 0.618 176.500 175.900 -0.030 0.000 0.965 192 Y CA -0.587 57.463 58.100 -0.082 0.000 1.078 192 Y CB 2.250 40.737 38.460 0.045 0.000 1.193 192 Y HN 0.611 nan 8.280 nan 0.000 0.452 193 T N 2.295 116.905 114.554 0.094 0.000 2.886 193 T HA 0.485 4.836 4.350 0.001 0.000 0.292 193 T C -1.530 172.959 174.700 -0.352 0.000 1.012 193 T CA -0.519 61.532 62.100 -0.081 0.000 0.982 193 T CB 0.760 69.578 68.868 -0.084 0.000 1.018 193 T HN 0.836 nan 8.240 nan 0.000 0.451 194 c N 4.993 123.299 118.600 -0.490 0.000 2.319 194 c HA 0.700 5.271 4.570 0.001 0.000 0.323 194 c C -0.307 173.541 174.090 -0.404 0.000 1.277 194 c CA -0.347 55.508 56.329 -0.790 0.000 1.517 194 c CB -0.309 41.689 42.510 -0.854 0.000 2.206 194 c HN 1.003 nan 8.230 nan 0.000 0.486 195 E N 3.428 123.422 120.200 -0.343 0.000 2.171 195 E HA 0.622 4.973 4.350 0.001 0.000 0.271 195 E C -0.695 175.822 176.600 -0.137 0.000 0.916 195 E CA -0.300 55.990 56.400 -0.183 0.000 0.774 195 E CB 1.940 31.565 29.700 -0.125 0.000 1.128 195 E HN 0.840 nan 8.360 nan 0.000 0.403 196 A N 2.730 125.493 122.820 -0.095 0.000 2.273 196 A HA 0.422 4.742 4.320 0.001 0.000 0.315 196 A C -0.422 177.139 177.584 -0.039 0.000 1.256 196 A CA -0.615 51.381 52.037 -0.068 0.000 0.851 196 A CB 0.888 19.846 19.000 -0.070 0.000 1.172 196 A HN 0.480 nan 8.150 nan 0.000 0.508 197 T N 3.782 118.319 114.554 -0.029 0.000 2.753 197 T HA 0.441 4.792 4.350 0.001 0.000 0.297 197 T C -0.420 174.281 174.700 0.001 0.000 0.981 197 T CA 0.045 62.137 62.100 -0.014 0.000 0.956 197 T CB -0.075 68.780 68.868 -0.023 0.000 0.936 197 T HN 0.710 nan 8.240 nan 0.000 0.463 198 H N 1.969 120.983 119.070 -0.093 0.000 2.928 198 H HA 0.349 4.906 4.556 0.001 0.000 0.371 198 H C 0.764 176.057 175.328 -0.058 0.000 1.186 198 H CA -0.778 55.205 56.048 -0.109 0.000 1.134 198 H CB 1.983 31.656 29.762 -0.147 0.000 1.824 198 H HN 0.528 nan 8.280 nan 0.000 0.554 199 K N 0.880 120.955 120.400 -0.542 0.000 2.281 199 K HA -0.117 4.204 4.320 0.001 0.000 0.203 199 K C 1.177 177.809 176.600 0.053 0.000 1.046 199 K CA 1.938 58.082 56.287 -0.238 0.000 0.938 199 K CB 0.008 32.299 32.500 -0.348 0.000 0.737 199 K HN 0.662 nan 8.250 nan 0.000 0.458 200 T N -2.106 112.672 114.554 0.372 0.000 2.962 200 T HA -0.046 4.305 4.350 0.001 0.000 0.270 200 T C 0.973 175.750 174.700 0.129 0.000 1.088 200 T CA 0.602 62.855 62.100 0.256 0.000 1.127 200 T CB 0.042 69.059 68.868 0.249 0.000 0.883 200 T HN 0.089 nan 8.240 nan 0.000 0.493 201 S N 0.540 116.302 115.700 0.104 0.000 2.575 201 S HA 0.439 4.909 4.470 0.001 0.000 0.278 201 S C 1.012 175.630 174.600 0.030 0.000 1.139 201 S CA -0.125 58.108 58.200 0.054 0.000 0.954 201 S CB 1.737 64.964 63.200 0.045 0.000 1.054 201 S HN 0.382 nan 8.310 nan 0.000 0.483 202 T N 1.252 115.816 114.554 0.017 0.000 3.007 202 T HA 0.116 4.467 4.350 0.001 0.000 0.270 202 T C 0.584 175.285 174.700 0.002 0.000 1.107 202 T CA 0.634 62.737 62.100 0.005 0.000 1.118 202 T CB -0.185 68.685 68.868 0.003 0.000 0.889 202 T HN 0.365 nan 8.240 nan 0.000 0.506 203 S N 3.344 119.047 115.700 0.006 0.000 2.454 203 S HA 0.538 5.008 4.470 0.001 0.000 0.306 203 S C -2.611 171.988 174.600 -0.001 0.000 1.100 203 S CA -1.296 56.904 58.200 -0.000 0.000 1.087 203 S CB 1.737 64.936 63.200 -0.001 0.000 1.019 203 S HN 0.348 nan 8.310 nan 0.000 0.480 204 P HA 0.215 nan 4.420 nan 0.000 0.271 204 P C -0.822 176.465 177.300 -0.022 0.000 1.216 204 P CA -0.190 62.900 63.100 -0.017 0.000 0.776 204 P CB 0.503 32.187 31.700 -0.027 0.000 0.881 205 I N 2.898 123.453 120.570 -0.025 0.000 2.371 205 I HA 0.169 4.340 4.170 0.001 0.000 0.290 205 I C 0.274 176.360 176.117 -0.052 0.000 1.028 205 I CA -0.516 60.766 61.300 -0.030 0.000 1.345 205 I CB 1.085 39.071 38.000 -0.024 0.000 1.407 205 I HN 0.069 nan 8.210 nan 0.000 0.501 206 V N 6.829 126.711 119.914 -0.053 0.000 2.680 206 V HA 0.566 4.687 4.120 0.001 0.000 0.309 206 V C -0.261 175.791 176.094 -0.070 0.000 1.052 206 V CA -0.886 61.369 62.300 -0.075 0.000 0.908 206 V CB 2.097 33.879 31.823 -0.068 0.000 1.001 206 V HN 0.539 nan 8.190 nan 0.000 0.431 207 K N 2.074 122.417 120.400 -0.094 0.000 2.482 207 K HA 0.767 5.087 4.320 0.001 0.000 0.251 207 K C -1.063 175.499 176.600 -0.063 0.000 0.936 207 K CA -0.383 55.859 56.287 -0.076 0.000 0.791 207 K CB 2.319 34.764 32.500 -0.092 0.000 1.213 207 K HN 0.756 nan 8.250 nan 0.000 0.428 208 S N 1.273 116.971 115.700 -0.004 0.000 2.661 208 S HA 0.801 5.272 4.470 0.001 0.000 0.285 208 S C -1.343 173.362 174.600 0.176 0.000 1.138 208 S CA -0.843 57.392 58.200 0.058 0.000 0.855 208 S CB 1.424 64.625 63.200 0.001 0.000 1.136 208 S HN 0.522 nan 8.310 nan 0.000 0.484 209 F N 0.089 120.077 119.950 0.063 0.000 2.635 209 F HA 0.655 5.183 4.527 0.001 0.000 0.314 209 F C -1.783 174.110 175.800 0.154 0.000 1.119 209 F CA -0.830 57.216 58.000 0.078 0.000 1.000 209 F CB 0.998 40.032 39.000 0.057 0.000 1.278 209 F HN 0.355 nan 8.300 nan 0.000 0.446 210 N N 3.593 122.257 118.700 -0.060 0.000 2.400 210 N HA 0.306 5.046 4.740 0.001 0.000 0.288 210 N C 0.619 176.137 175.510 0.013 0.000 1.024 210 N CA -0.742 52.219 53.050 -0.148 0.000 0.894 210 N CB 2.145 40.609 38.487 -0.038 0.000 1.173 210 N HN 0.906 nan 8.380 nan 0.000 0.487 211 R N 1.381 121.859 120.500 -0.036 0.000 2.261 211 R HA -0.105 4.235 4.340 0.001 0.000 0.236 211 R C 0.573 176.957 176.300 0.139 0.000 1.141 211 R CA 0.941 57.134 56.100 0.154 0.000 1.001 211 R CB -0.029 30.262 30.300 -0.015 0.000 0.866 211 R HN 0.706 nan 8.270 nan 0.000 0.468 212 N N 0.000 118.749 118.700 0.081 0.000 1.763 212 N HA 0.000 4.740 4.740 0.001 0.000 0.220 212 N CA 0.000 53.090 53.050 0.066 0.000 0.885 212 N CB 0.000 38.505 38.487 0.030 0.000 1.341 212 N HN 0.000 nan 8.380 nan 0.000 0.667