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 1f8t_1_L DATA FIRST_RESID 1 DATA SEQUENCE DVQMTQTPLT LSVTIGQPAS IScESSSNGK TYLNWLLQRP GQSPKRLIYL DATA SEQUENCE VSKLDSGVPD RFTGSGSGTD FTLRISRVEA EDLGVYYcVQ GTHFPRTFGG DATA SEQUENCE GTKLEIKRAD AAPTVSIFPP SSEQLTSGGA SVVcFLNNFY PKDINVKWKI DATA SEQUENCE DGSERQNGVL NSWTDQDSKD STYSMSSTLT LTKDEYERHN SYTcEATHKT DATA SEQUENCE STSPIVKSFN RNEC VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.287 176.300 -0.022 0.000 2.045 1 D CA 0.000 53.999 54.000 -0.002 0.000 0.868 1 D CB 0.000 40.802 40.800 0.003 0.000 0.688 2 V N 2.272 122.167 119.914 -0.032 0.000 2.508 2 V HA 0.185 4.305 4.120 -0.000 0.000 0.281 2 V C 0.473 176.564 176.094 -0.006 0.000 1.041 2 V CA -0.020 62.254 62.300 -0.044 0.000 1.016 2 V CB 1.220 33.020 31.823 -0.039 0.000 0.984 2 V HN 0.463 nan 8.190 nan 0.000 0.478 3 Q N 5.535 125.336 119.800 0.002 0.000 2.296 3 Q HA 0.372 4.712 4.340 -0.000 0.000 0.257 3 Q C -1.062 174.959 176.000 0.036 0.000 0.942 3 Q CA -0.740 55.077 55.803 0.022 0.000 0.939 3 Q CB 1.044 29.794 28.738 0.021 0.000 1.198 3 Q HN 0.588 nan 8.270 nan 0.000 0.429 4 M N 3.389 123.016 119.600 0.045 0.000 2.129 4 M HA 0.300 4.780 4.480 -0.000 0.000 0.348 4 M C -0.796 175.547 176.300 0.071 0.000 1.116 4 M CA -0.313 55.019 55.300 0.052 0.000 1.022 4 M CB 1.240 33.859 32.600 0.031 0.000 1.599 4 M HN 0.456 nan 8.290 nan 0.000 0.449 5 T N 4.034 118.635 114.554 0.077 0.000 2.791 5 T HA 0.463 4.813 4.350 -0.000 0.000 0.288 5 T C -0.015 174.748 174.700 0.105 0.000 0.999 5 T CA -0.630 61.520 62.100 0.083 0.000 0.952 5 T CB 1.207 70.116 68.868 0.068 0.000 0.938 5 T HN 0.487 nan 8.240 nan 0.000 0.444 6 Q N 1.913 121.783 119.800 0.116 0.000 2.256 6 Q HA 0.618 4.958 4.340 -0.000 0.000 0.257 6 Q C -0.566 175.504 176.000 0.118 0.000 0.936 6 Q CA -0.750 55.142 55.803 0.148 0.000 0.903 6 Q CB 1.728 30.572 28.738 0.177 0.000 1.263 6 Q HN 0.512 nan 8.270 nan 0.000 0.440 7 T N 3.160 117.787 114.554 0.122 0.000 2.916 7 T HA 0.487 4.837 4.350 -0.000 0.000 0.298 7 T C -2.495 172.250 174.700 0.075 0.000 1.031 7 T CA -1.214 60.936 62.100 0.083 0.000 0.993 7 T CB 1.826 70.735 68.868 0.067 0.000 1.045 7 T HN 0.418 nan 8.240 nan 0.000 0.454 8 P HA 0.441 nan 4.420 nan 0.000 0.297 8 P C 0.603 177.930 177.300 0.045 0.000 1.307 8 P CA -0.715 62.409 63.100 0.039 0.000 0.773 8 P CB 1.399 33.113 31.700 0.023 0.000 1.265 9 L N -0.949 120.295 121.223 0.036 0.000 2.072 9 L HA 0.028 4.368 4.340 -0.000 0.000 0.205 9 L C 1.427 178.315 176.870 0.031 0.000 1.079 9 L CA 1.604 56.464 54.840 0.034 0.000 0.752 9 L CB -0.721 41.353 42.059 0.024 0.000 0.906 9 L HN 0.561 nan 8.230 nan 0.000 0.436 10 T N -2.678 111.892 114.554 0.027 0.000 2.896 10 T HA 0.610 4.960 4.350 -0.000 0.000 0.297 10 T C -1.046 173.671 174.700 0.029 0.000 1.108 10 T CA -0.642 61.478 62.100 0.032 0.000 1.004 10 T CB 2.705 71.589 68.868 0.027 0.000 1.159 10 T HN -0.099 nan 8.240 nan 0.000 0.499 11 L N 1.525 122.770 121.223 0.037 0.000 2.491 11 L HA 0.677 5.016 4.340 -0.000 0.000 0.267 11 L C -0.529 176.367 176.870 0.043 0.000 0.971 11 L CA -0.231 54.623 54.840 0.024 0.000 0.857 11 L CB 2.110 44.165 42.059 -0.005 0.000 1.226 11 L HN 0.898 nan 8.230 nan 0.000 0.408 12 S N 4.228 119.956 115.700 0.048 0.000 2.420 12 S HA 0.808 5.278 4.470 -0.000 0.000 0.313 12 S C -0.823 173.805 174.600 0.047 0.000 1.079 12 S CA -0.372 57.873 58.200 0.075 0.000 1.104 12 S CB 0.335 63.597 63.200 0.104 0.000 0.969 12 S HN 0.425 nan 8.310 nan 0.000 0.471 13 V N 4.394 124.328 119.914 0.034 0.000 2.735 13 V HA 0.559 4.679 4.120 -0.000 0.000 0.310 13 V C 0.496 176.588 176.094 -0.004 0.000 1.061 13 V CA -0.996 61.306 62.300 0.003 0.000 0.913 13 V CB 2.106 33.914 31.823 -0.025 0.000 1.005 13 V HN 0.898 nan 8.190 nan 0.000 0.428 14 T N 2.130 116.674 114.554 -0.017 0.000 2.910 14 T HA 0.513 4.863 4.350 -0.000 0.000 0.293 14 T C 0.101 174.779 174.700 -0.038 0.000 1.015 14 T CA -0.613 61.469 62.100 -0.031 0.000 1.094 14 T CB 0.628 69.478 68.868 -0.030 0.000 0.968 14 T HN 0.330 nan 8.240 nan 0.000 0.521 15 I N 2.778 123.322 120.570 -0.043 0.000 2.845 15 I HA 0.186 4.355 4.170 -0.000 0.000 0.296 15 I C 1.858 177.950 176.117 -0.041 0.000 1.216 15 I CA 1.698 62.974 61.300 -0.041 0.000 1.438 15 I CB -0.489 37.487 38.000 -0.040 0.000 1.342 15 I HN 1.213 nan 8.210 nan 0.000 0.577 16 G N 5.005 113.777 108.800 -0.046 0.000 2.268 16 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.240 16 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.240 16 G C 0.407 175.274 174.900 -0.054 0.000 1.010 16 G CA -0.374 44.698 45.100 -0.047 0.000 0.618 16 G HN 0.535 nan 8.290 nan 0.000 0.516 17 Q N 1.328 121.095 119.800 -0.056 0.000 2.260 17 Q HA 0.498 4.838 4.340 -0.000 0.000 0.238 17 Q C -2.185 173.766 176.000 -0.082 0.000 0.948 17 Q CA -1.582 54.186 55.803 -0.059 0.000 0.895 17 Q CB 1.677 30.386 28.738 -0.047 0.000 1.218 17 Q HN 0.383 nan 8.270 nan 0.000 0.470 18 P HA 0.399 nan 4.420 nan 0.000 0.279 18 P C -1.515 175.714 177.300 -0.120 0.000 1.252 18 P CA -0.334 62.697 63.100 -0.114 0.000 0.811 18 P CB 1.197 32.838 31.700 -0.098 0.000 1.035 19 A N 0.793 123.515 122.820 -0.163 0.000 2.475 19 A HA 0.654 4.974 4.320 -0.000 0.000 0.301 19 A C -0.889 176.576 177.584 -0.198 0.000 1.059 19 A CA -0.618 51.318 52.037 -0.168 0.000 0.710 19 A CB 1.517 20.399 19.000 -0.196 0.000 1.288 19 A HN 0.461 nan 8.150 nan 0.000 0.408 20 S N 1.078 116.678 115.700 -0.167 0.000 2.575 20 S HA 0.698 5.168 4.470 -0.000 0.000 0.278 20 S C -1.305 173.207 174.600 -0.147 0.000 1.139 20 S CA -0.541 57.559 58.200 -0.166 0.000 0.954 20 S CB 0.549 63.685 63.200 -0.105 0.000 1.054 20 S HN 0.578 nan 8.310 nan 0.000 0.483 21 I N 3.283 123.740 120.570 -0.188 0.000 2.465 21 I HA 0.481 4.651 4.170 -0.000 0.000 0.291 21 I C 0.097 176.250 176.117 0.059 0.000 1.014 21 I CA -0.590 60.656 61.300 -0.091 0.000 1.093 21 I CB 1.544 39.440 38.000 -0.173 0.000 1.267 21 I HN 0.496 nan 8.210 nan 0.000 0.431 22 S N 3.906 119.709 115.700 0.171 0.000 2.549 22 S HA 0.596 5.066 4.470 -0.000 0.000 0.297 22 S C -0.674 174.138 174.600 0.354 0.000 1.115 22 S CA -0.502 57.848 58.200 0.250 0.000 1.059 22 S CB 2.098 65.381 63.200 0.137 0.000 1.046 22 S HN 0.766 nan 8.310 nan 0.000 0.506 23 c N 2.871 121.701 118.600 0.384 0.000 2.551 23 c HA 0.591 5.161 4.570 -0.000 0.000 0.332 23 c C -1.209 173.032 174.090 0.253 0.000 1.139 23 c CA -0.437 56.063 56.329 0.285 0.000 1.328 23 c CB 0.304 42.910 42.510 0.159 0.000 1.903 23 c HN 0.980 nan 8.230 nan 0.000 0.459 24 E N 3.030 123.331 120.200 0.169 0.000 2.222 24 E HA 0.547 4.897 4.350 -0.000 0.000 0.267 24 E C -0.770 175.908 176.600 0.129 0.000 0.884 24 E CA -0.257 56.224 56.400 0.134 0.000 0.764 24 E CB 2.197 31.941 29.700 0.073 0.000 1.169 24 E HN 0.779 nan 8.360 nan 0.000 0.413 25 S N 0.200 115.992 115.700 0.154 0.000 2.549 25 S HA 0.216 4.686 4.470 -0.000 0.000 0.297 25 S C 0.916 175.560 174.600 0.073 0.000 1.115 25 S CA -0.701 57.573 58.200 0.124 0.000 1.059 25 S CB 1.636 64.951 63.200 0.191 0.000 1.046 25 S HN 0.531 nan 8.310 nan 0.000 0.506 26 S N 1.090 116.813 115.700 0.038 0.000 2.481 26 S HA -0.051 4.418 4.470 -0.000 0.000 0.231 26 S C 1.289 175.886 174.600 -0.005 0.000 0.996 26 S CA 0.778 58.984 58.200 0.010 0.000 0.942 26 S CB -0.598 62.599 63.200 -0.006 0.000 0.768 26 S HN 1.183 nan 8.310 nan 0.000 0.520 27 S N 0.786 116.460 115.700 -0.043 0.000 2.661 27 S HA 0.120 4.590 4.470 -0.000 0.000 0.275 27 S C 0.851 175.440 174.600 -0.019 0.000 1.075 27 S CA 0.018 58.207 58.200 -0.019 0.000 1.251 27 S CB -0.555 62.646 63.200 0.001 0.000 1.167 27 S HN 0.563 nan 8.310 nan 0.000 0.648 28 N N 1.685 120.367 118.700 -0.030 0.000 2.280 28 N HA 0.369 5.109 4.740 -0.000 0.000 0.192 28 N C 1.278 176.761 175.510 -0.045 0.000 1.109 28 N CA 0.669 53.707 53.050 -0.020 0.000 0.855 28 N CB 0.031 38.523 38.487 0.008 0.000 0.974 28 N HN 0.701 nan 8.380 nan 0.000 0.482 29 G N -0.427 108.330 108.800 -0.072 0.000 2.175 29 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.244 29 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.244 29 G C -0.298 174.533 174.900 -0.114 0.000 0.982 29 G CA 0.113 45.169 45.100 -0.072 0.000 0.641 29 G HN 0.461 nan 8.290 nan 0.000 0.527 30 K N 0.203 120.476 120.400 -0.211 0.000 2.118 30 K HA 0.624 4.944 4.320 -0.000 0.000 0.254 30 K C -0.359 175.960 176.600 -0.467 0.000 0.961 30 K CA -0.125 55.975 56.287 -0.312 0.000 0.876 30 K CB 1.823 34.098 32.500 -0.375 0.000 1.077 30 K HN 0.092 nan 8.250 nan 0.000 0.440 31 T N 1.818 116.165 114.554 -0.345 0.000 2.821 31 T HA 0.278 4.628 4.350 -0.000 0.000 0.307 31 T C -1.054 173.488 174.700 -0.264 0.000 1.034 31 T CA -0.641 61.294 62.100 -0.275 0.000 0.953 31 T CB -0.008 68.835 68.868 -0.042 0.000 0.968 31 T HN 0.301 nan 8.240 nan 0.000 0.462 32 Y N 5.534 125.775 120.300 -0.098 0.000 2.568 32 Y HA 0.471 5.021 4.550 -0.000 0.000 0.338 32 Y C 0.065 175.833 175.900 -0.220 0.000 1.245 32 Y CA -1.147 56.880 58.100 -0.121 0.000 1.667 32 Y CB -0.239 38.157 38.460 -0.107 0.000 1.568 32 Y HN 0.505 nan 8.280 nan 0.000 0.471 33 L N 3.865 124.995 121.223 -0.156 0.000 2.376 33 L HA 0.579 4.919 4.340 -0.000 0.000 0.275 33 L C -1.111 175.599 176.870 -0.266 0.000 0.987 33 L CA -0.339 54.267 54.840 -0.389 0.000 0.828 33 L CB 0.926 42.466 42.059 -0.866 0.000 1.249 33 L HN 0.344 nan 8.230 nan 0.000 0.409 34 N N 3.505 122.037 118.700 -0.280 0.000 2.402 34 N HA 0.483 5.223 4.740 -0.000 0.000 0.294 34 N C -1.753 173.613 175.510 -0.240 0.000 1.203 34 N CA -0.343 52.636 53.050 -0.119 0.000 0.838 34 N CB 1.629 40.096 38.487 -0.033 0.000 1.306 34 N HN 0.510 nan 8.380 nan 0.000 0.510 35 W N 0.888 122.235 121.300 0.078 0.000 2.739 35 W HA 0.565 5.224 4.660 -0.000 0.000 0.331 35 W C -0.515 176.085 176.519 0.135 0.000 1.049 35 W CA -0.550 56.875 57.345 0.133 0.000 1.234 35 W CB 1.220 30.775 29.460 0.158 0.000 1.404 35 W HN 0.102 nan 8.180 nan 0.000 0.477 36 L N 4.014 125.494 121.223 0.429 0.000 2.319 36 L HA 0.718 5.058 4.340 -0.000 0.000 0.267 36 L C -0.976 176.040 176.870 0.243 0.000 1.011 36 L CA -1.463 53.549 54.840 0.288 0.000 0.818 36 L CB 1.568 43.787 42.059 0.267 0.000 1.316 36 L HN 0.208 nan 8.230 nan 0.000 0.432 37 L N 2.073 123.327 121.223 0.052 0.000 2.409 37 L HA 0.435 4.775 4.340 -0.000 0.000 0.272 37 L C -0.844 175.977 176.870 -0.080 0.000 0.980 37 L CA -0.009 54.710 54.840 -0.202 0.000 0.826 37 L CB 1.824 43.672 42.059 -0.352 0.000 1.268 37 L HN 0.668 nan 8.230 nan 0.000 0.407 38 Q N 5.106 124.875 119.800 -0.052 0.000 2.413 38 Q HA 0.484 4.824 4.340 -0.000 0.000 0.258 38 Q C -0.850 175.128 176.000 -0.036 0.000 1.037 38 Q CA -0.590 55.226 55.803 0.022 0.000 0.764 38 Q CB 0.881 29.722 28.738 0.172 0.000 1.217 38 Q HN 0.696 nan 8.270 nan 0.000 0.490 39 R N 3.488 123.961 120.500 -0.045 0.000 2.582 39 R HA 0.283 4.622 4.340 -0.000 0.000 0.271 39 R C -2.281 174.015 176.300 -0.008 0.000 1.078 39 R CA -1.676 54.403 56.100 -0.036 0.000 1.127 39 R CB 0.030 30.312 30.300 -0.030 0.000 1.038 39 R HN 0.498 nan 8.270 nan 0.000 0.500 40 P HA -0.082 nan 4.420 nan 0.000 0.261 40 P C 0.319 177.624 177.300 0.008 0.000 1.173 40 P CA 1.119 64.225 63.100 0.011 0.000 0.760 40 P CB 0.391 32.096 31.700 0.009 0.000 0.783 41 G N 1.646 110.454 108.800 0.014 0.000 2.179 41 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.257 41 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.257 41 G C -0.077 174.825 174.900 0.003 0.000 1.010 41 G CA -0.077 45.029 45.100 0.009 0.000 0.736 41 G HN 0.596 nan 8.290 nan 0.000 0.513 42 Q N -0.750 119.052 119.800 0.002 0.000 2.544 42 Q HA 0.636 4.976 4.340 -0.000 0.000 0.291 42 Q C 0.177 176.175 176.000 -0.003 0.000 1.068 42 Q CA -0.333 55.468 55.803 -0.004 0.000 0.785 42 Q CB 1.851 30.584 28.738 -0.008 0.000 1.481 42 Q HN 0.580 nan 8.270 nan 0.000 0.430 43 S N 0.102 115.796 115.700 -0.010 0.000 2.617 43 S HA 0.488 4.958 4.470 -0.000 0.000 0.269 43 S C -2.416 172.179 174.600 -0.008 0.000 1.292 43 S CA -1.068 57.123 58.200 -0.015 0.000 1.010 43 S CB 0.365 63.553 63.200 -0.020 0.000 0.944 43 S HN 0.245 nan 8.310 nan 0.000 0.536 44 P HA 0.239 nan 4.420 nan 0.000 0.268 44 P C -0.798 176.507 177.300 0.009 0.000 1.208 44 P CA -0.178 62.930 63.100 0.014 0.000 0.777 44 P CB 0.340 32.034 31.700 -0.010 0.000 0.875 45 K N 1.967 122.377 120.400 0.017 0.000 2.507 45 K HA 0.322 4.642 4.320 -0.000 0.000 0.251 45 K C -0.595 176.019 176.600 0.024 0.000 0.943 45 K CA -0.829 55.460 56.287 0.003 0.000 0.794 45 K CB 1.521 34.007 32.500 -0.022 0.000 1.188 45 K HN 0.284 nan 8.250 nan 0.000 0.428 46 R N 4.605 125.123 120.500 0.029 0.000 2.438 46 R HA 0.176 4.515 4.340 -0.000 0.000 0.287 46 R C 0.405 176.738 176.300 0.054 0.000 1.077 46 R CA 0.107 56.246 56.100 0.065 0.000 1.034 46 R CB 0.504 30.835 30.300 0.053 0.000 0.993 46 R HN 0.709 nan 8.270 nan 0.000 0.459 47 L N 4.299 125.575 121.223 0.087 0.000 2.445 47 L HA 0.320 4.660 4.340 -0.000 0.000 0.207 47 L C 0.409 177.346 176.870 0.112 0.000 1.053 47 L CA 0.293 55.138 54.840 0.010 0.000 0.841 47 L CB 0.358 42.344 42.059 -0.121 0.000 1.074 47 L HN 0.542 nan 8.230 nan 0.000 0.479 48 I N -0.437 120.271 120.570 0.230 0.000 2.647 48 I HA 0.298 4.468 4.170 -0.000 0.000 0.295 48 I C -1.274 175.033 176.117 0.316 0.000 1.078 48 I CA -0.903 60.553 61.300 0.260 0.000 1.048 48 I CB 2.336 40.524 38.000 0.312 0.000 1.239 48 I HN -0.052 nan 8.210 nan 0.000 0.421 49 Y N 3.060 123.424 120.300 0.108 0.000 2.605 49 Y HA 0.709 5.259 4.550 -0.000 0.000 0.343 49 Y C 0.146 176.090 175.900 0.075 0.000 1.036 49 Y CA -1.799 56.341 58.100 0.066 0.000 1.065 49 Y CB 0.943 39.428 38.460 0.040 0.000 1.288 49 Y HN 0.453 nan 8.280 nan 0.000 0.481 50 L N 1.772 123.080 121.223 0.142 0.000 3.678 50 L HA -0.393 3.947 4.340 -0.000 0.000 0.425 50 L C 0.627 177.480 176.870 -0.028 0.000 1.240 50 L CA 0.715 55.583 54.840 0.045 0.000 0.876 50 L CB -1.781 40.289 42.059 0.019 0.000 1.766 50 L HN 0.905 nan 8.230 nan 0.000 0.917 51 V N -3.335 116.576 119.914 -0.005 0.000 0.449 51 V HA -0.459 3.661 4.120 -0.000 0.000 0.092 51 V C 1.334 177.505 176.094 0.128 0.000 2.531 51 V CA 2.557 64.897 62.300 0.067 0.000 3.708 51 V CB -1.236 30.649 31.823 0.104 0.000 0.981 51 V HN 0.893 nan 8.190 nan 0.000 1.031 52 S N -2.090 113.625 115.700 0.024 0.000 2.893 52 S HA 0.348 4.818 4.470 -0.000 0.000 0.258 52 S C -0.010 174.544 174.600 -0.076 0.000 1.034 52 S CA -0.255 57.955 58.200 0.017 0.000 1.167 52 S CB 0.390 63.608 63.200 0.029 0.000 1.137 52 S HN 0.694 nan 8.310 nan 0.000 0.650 53 K N 1.621 121.874 120.400 -0.245 0.000 2.227 53 K HA 0.452 4.772 4.320 -0.000 0.000 0.280 53 K C -1.197 175.235 176.600 -0.279 0.000 1.041 53 K CA -0.613 55.435 56.287 -0.397 0.000 0.905 53 K CB 0.893 32.855 32.500 -0.897 0.000 1.068 53 K HN 0.120 nan 8.250 nan 0.000 0.470 54 L N 3.350 124.530 121.223 -0.071 0.000 2.331 54 L HA 0.091 4.431 4.340 -0.000 0.000 0.278 54 L C 0.620 177.585 176.870 0.159 0.000 1.106 54 L CA 0.370 55.240 54.840 0.051 0.000 0.824 54 L CB 0.378 42.472 42.059 0.058 0.000 1.142 54 L HN 0.536 nan 8.230 nan 0.000 0.443 55 D N 1.010 121.535 120.400 0.207 0.000 2.360 55 D HA 0.087 4.727 4.640 -0.000 0.000 0.242 55 D C -0.117 176.247 176.300 0.108 0.000 1.184 55 D CA -0.058 54.069 54.000 0.212 0.000 0.930 55 D CB 0.885 41.767 40.800 0.136 0.000 1.161 55 D HN 0.492 nan 8.370 nan 0.000 0.447 56 S N -0.382 115.365 115.700 0.079 0.000 2.549 56 S HA 0.351 4.821 4.470 -0.000 0.000 0.286 56 S C 1.360 175.977 174.600 0.029 0.000 1.314 56 S CA 0.226 58.455 58.200 0.049 0.000 1.062 56 S CB 1.087 64.306 63.200 0.032 0.000 0.865 56 S HN 0.734 nan 8.310 nan 0.000 0.498 57 G N 1.379 110.195 108.800 0.028 0.000 2.253 57 G HA2 -0.268 3.691 3.960 -0.000 0.000 0.251 57 G HA3 -0.268 3.691 3.960 -0.000 0.000 0.251 57 G C 0.140 175.050 174.900 0.016 0.000 0.998 57 G CA -0.038 45.073 45.100 0.019 0.000 0.621 57 G HN 0.775 nan 8.290 nan 0.000 0.524 58 V N 3.143 123.062 119.914 0.009 0.000 2.521 58 V HA 0.382 4.502 4.120 -0.000 0.000 0.286 58 V C -1.063 175.071 176.094 0.066 0.000 1.034 58 V CA -0.929 61.360 62.300 -0.017 0.000 1.045 58 V CB 0.911 32.690 31.823 -0.073 0.000 0.974 58 V HN 0.212 nan 8.190 nan 0.000 0.480 59 P HA 0.013 nan 4.420 nan 0.000 0.267 59 P C 0.792 178.224 177.300 0.220 0.000 1.200 59 P CA -0.086 63.129 63.100 0.191 0.000 0.772 59 P CB 0.449 32.299 31.700 0.250 0.000 0.855 60 D N 2.109 122.586 120.400 0.128 0.000 2.351 60 D HA -0.154 4.486 4.640 -0.000 0.000 0.216 60 D C 1.288 177.634 176.300 0.077 0.000 0.968 60 D CA 0.861 54.916 54.000 0.092 0.000 0.899 60 D CB 0.211 41.041 40.800 0.050 0.000 0.907 60 D HN 0.296 nan 8.370 nan 0.000 0.514 61 R N -0.814 119.730 120.500 0.073 0.000 2.189 61 R HA -0.061 4.279 4.340 -0.000 0.000 0.223 61 R C 0.480 176.671 176.300 -0.181 0.000 1.092 61 R CA 0.329 56.382 56.100 -0.078 0.000 0.989 61 R CB -0.099 30.100 30.300 -0.169 0.000 0.876 61 R HN 0.121 nan 8.270 nan 0.000 0.457 62 F N 0.454 120.388 119.950 -0.028 0.000 2.396 62 F HA 0.220 4.747 4.527 -0.000 0.000 0.343 62 F C 0.473 176.240 175.800 -0.055 0.000 1.104 62 F CA 0.110 58.078 58.000 -0.052 0.000 1.161 62 F CB 1.681 40.666 39.000 -0.025 0.000 1.146 62 F HN -0.289 nan 8.300 nan 0.000 0.522 63 T N 1.779 116.368 114.554 0.060 0.000 2.971 63 T HA 0.598 4.948 4.350 -0.000 0.000 0.304 63 T C -0.271 174.424 174.700 -0.009 0.000 1.038 63 T CA -0.927 61.187 62.100 0.023 0.000 1.007 63 T CB 1.605 70.464 68.868 -0.014 0.000 1.055 63 T HN 0.836 nan 8.240 nan 0.000 0.451 64 G N 1.480 110.301 108.800 0.035 0.000 2.452 64 G HA2 0.720 4.680 3.960 -0.000 0.000 0.324 64 G HA3 0.720 4.680 3.960 -0.000 0.000 0.324 64 G C -0.555 174.422 174.900 0.129 0.000 1.214 64 G CA -0.592 44.558 45.100 0.084 0.000 0.947 64 G HN 0.920 nan 8.290 nan 0.000 0.478 65 S N -0.110 115.703 115.700 0.189 0.000 2.688 65 S HA 0.971 5.441 4.470 -0.000 0.000 0.275 65 S C -0.051 174.713 174.600 0.273 0.000 1.175 65 S CA -0.029 58.277 58.200 0.177 0.000 0.818 65 S CB 1.683 64.938 63.200 0.092 0.000 1.157 65 S HN 2.534 nan 8.310 nan 0.000 0.482 66 G N -0.360 108.551 108.800 0.186 0.000 2.354 66 G HA2 0.451 4.411 3.960 -0.000 0.000 0.582 66 G HA3 0.451 4.411 3.960 -0.000 0.000 0.582 66 G C -0.718 174.213 174.900 0.051 0.000 1.316 66 G CA -0.010 45.142 45.100 0.087 0.000 0.995 66 G HN 1.928 nan 8.290 nan 0.000 0.573 67 S N -1.491 114.039 115.700 -0.282 0.000 2.580 67 S HA 0.715 5.185 4.470 -0.000 0.000 0.281 67 S C 1.070 175.500 174.600 -0.284 0.000 1.129 67 S CA 1.288 59.427 58.200 -0.102 0.000 0.862 67 S CB 0.879 64.060 63.200 -0.032 0.000 1.090 67 S HN 2.983 nan 8.310 nan 0.000 0.451 68 G N 2.844 111.628 108.800 -0.026 0.000 3.729 68 G HA2 -0.378 3.582 3.960 -0.000 0.000 0.327 68 G HA3 -0.378 3.582 3.960 -0.000 0.000 0.327 68 G C 0.973 175.867 174.900 -0.009 0.000 1.293 68 G CA 1.782 46.877 45.100 -0.008 0.000 1.011 68 G HN 2.071 nan 8.290 nan 0.000 0.673 69 T N -2.178 112.246 114.554 -0.216 0.000 3.043 69 T HA 0.498 4.848 4.350 -0.000 0.000 0.272 69 T C -0.044 174.447 174.700 -0.348 0.000 0.990 69 T CA 1.032 63.056 62.100 -0.127 0.000 0.897 69 T CB 0.762 69.613 68.868 -0.029 0.000 1.111 69 T HN 0.444 nan 8.240 nan 0.000 0.529 70 D N 0.686 120.644 120.400 -0.736 0.000 2.502 70 D HA 0.648 5.288 4.640 -0.000 0.000 0.249 70 D C -1.348 174.416 176.300 -0.893 0.000 1.092 70 D CA -0.290 53.378 54.000 -0.554 0.000 0.839 70 D CB 1.295 41.941 40.800 -0.256 0.000 1.264 70 D HN 0.211 nan 8.370 nan 0.000 0.511 71 F N 0.346 120.370 119.950 0.123 0.000 2.599 71 F HA 0.659 5.186 4.527 -0.000 0.000 0.311 71 F C 0.102 176.089 175.800 0.311 0.000 1.076 71 F CA -0.747 57.377 58.000 0.206 0.000 0.937 71 F CB 2.421 41.545 39.000 0.206 0.000 1.282 71 F HN -0.006 nan 8.300 nan 0.000 0.460 72 T N 2.851 117.690 114.554 0.475 0.000 2.916 72 T HA 0.542 4.891 4.350 -0.000 0.000 0.298 72 T C -1.737 173.004 174.700 0.068 0.000 1.031 72 T CA -0.486 61.778 62.100 0.272 0.000 0.993 72 T CB 1.912 70.842 68.868 0.103 0.000 1.045 72 T HN 0.480 nan 8.240 nan 0.000 0.454 73 L N 3.414 124.434 121.223 -0.338 0.000 2.296 73 L HA 0.693 5.033 4.340 -0.000 0.000 0.286 73 L C -0.498 176.129 176.870 -0.405 0.000 1.023 73 L CA -0.235 54.184 54.840 -0.700 0.000 0.812 73 L CB 0.704 41.791 42.059 -1.620 0.000 1.223 73 L HN 0.545 nan 8.230 nan 0.000 0.421 74 R N 5.660 125.994 120.500 -0.277 0.000 2.670 74 R HA 0.672 5.012 4.340 -0.000 0.000 0.289 74 R C -1.242 174.876 176.300 -0.303 0.000 0.965 74 R CA -0.758 55.196 56.100 -0.243 0.000 0.899 74 R CB 2.107 32.313 30.300 -0.156 0.000 1.173 74 R HN 0.628 nan 8.270 nan 0.000 0.456 75 I N 1.989 122.338 120.570 -0.368 0.000 2.411 75 I HA 0.080 4.250 4.170 -0.000 0.000 0.284 75 I C 1.343 177.268 176.117 -0.320 0.000 1.012 75 I CA -0.293 60.699 61.300 -0.515 0.000 1.119 75 I CB 2.023 39.642 38.000 -0.635 0.000 1.261 75 I HN 0.771 nan 8.210 nan 0.000 0.448 76 S N 5.332 120.875 115.700 -0.261 0.000 2.382 76 S HA -0.085 4.385 4.470 -0.000 0.000 0.228 76 S C 1.014 175.523 174.600 -0.151 0.000 1.027 76 S CA 0.674 58.774 58.200 -0.167 0.000 0.991 76 S CB 0.064 63.190 63.200 -0.123 0.000 0.823 76 S HN 0.735 nan 8.310 nan 0.000 0.469 77 R N 0.453 120.848 120.500 -0.176 0.000 2.531 77 R HA 0.499 4.839 4.340 -0.000 0.000 0.293 77 R C -1.884 174.325 176.300 -0.151 0.000 1.124 77 R CA -0.463 55.558 56.100 -0.133 0.000 0.945 77 R CB 1.784 32.029 30.300 -0.091 0.000 1.195 77 R HN 0.136 nan 8.270 nan 0.000 0.433 78 V N 4.320 124.156 119.914 -0.130 0.000 2.637 78 V HA 0.171 4.291 4.120 -0.000 0.000 0.296 78 V C 0.258 176.319 176.094 -0.055 0.000 1.046 78 V CA 0.290 62.526 62.300 -0.106 0.000 1.066 78 V CB 1.259 33.032 31.823 -0.083 0.000 0.968 78 V HN 0.771 nan 8.190 nan 0.000 0.483 79 E N 2.561 122.747 120.200 -0.023 0.000 2.281 79 E HA 0.564 4.914 4.350 -0.000 0.000 0.262 79 E C 0.864 177.476 176.600 0.021 0.000 0.933 79 E CA -0.413 55.987 56.400 0.002 0.000 0.809 79 E CB 1.985 31.697 29.700 0.020 0.000 1.242 79 E HN 0.590 nan 8.360 nan 0.000 0.418 80 A N 1.347 124.173 122.820 0.009 0.000 1.948 80 A HA -0.233 4.087 4.320 -0.000 0.000 0.220 80 A C 1.603 179.204 177.584 0.028 0.000 1.177 80 A CA 1.736 53.777 52.037 0.007 0.000 0.636 80 A CB -0.469 18.524 19.000 -0.012 0.000 0.815 80 A HN 0.549 nan 8.150 nan 0.000 0.449 81 E N 0.577 120.802 120.200 0.042 0.000 2.472 81 E HA -0.062 4.288 4.350 -0.000 0.000 0.200 81 E C 0.746 177.406 176.600 0.100 0.000 1.046 81 E CA 0.782 57.216 56.400 0.056 0.000 0.871 81 E CB -0.148 29.585 29.700 0.056 0.000 0.806 81 E HN 0.571 nan 8.360 nan 0.000 0.533 82 D N -0.068 120.417 120.400 0.142 0.000 2.347 82 D HA 0.002 4.642 4.640 -0.000 0.000 0.213 82 D C 0.430 176.877 176.300 0.245 0.000 0.985 82 D CA 0.036 54.191 54.000 0.259 0.000 0.879 82 D CB -0.182 40.785 40.800 0.278 0.000 0.919 82 D HN 0.213 nan 8.370 nan 0.000 0.526 83 L N -0.619 120.686 121.223 0.138 0.000 2.485 83 L HA 0.511 4.851 4.340 -0.000 0.000 0.275 83 L C 0.736 177.643 176.870 0.062 0.000 1.207 83 L CA 0.311 55.222 54.840 0.117 0.000 0.855 83 L CB 0.420 42.515 42.059 0.060 0.000 1.114 83 L HN 0.074 nan 8.230 nan 0.000 0.485 84 G N 1.372 110.211 108.800 0.065 0.000 2.332 84 G HA2 0.299 4.258 3.960 -0.000 0.000 0.265 84 G HA3 0.299 4.258 3.960 -0.000 0.000 0.265 84 G C -1.608 173.273 174.900 -0.032 0.000 1.329 84 G CA -0.413 44.675 45.100 -0.020 0.000 0.949 84 G HN 0.759 nan 8.290 nan 0.000 0.476 85 V N 0.913 120.750 119.914 -0.129 0.000 2.384 85 V HA 0.590 4.710 4.120 -0.000 0.000 0.287 85 V C -0.996 174.906 176.094 -0.320 0.000 1.020 85 V CA -0.628 61.563 62.300 -0.182 0.000 0.850 85 V CB 1.024 32.702 31.823 -0.242 0.000 0.987 85 V HN 0.566 nan 8.190 nan 0.000 0.436 86 Y N 4.291 124.506 120.300 -0.142 0.000 2.320 86 Y HA 0.622 5.172 4.550 -0.000 0.000 0.334 86 Y C -0.287 175.599 175.900 -0.023 0.000 1.055 86 Y CA -0.424 57.699 58.100 0.039 0.000 1.143 86 Y CB 1.124 39.672 38.460 0.145 0.000 1.193 86 Y HN 0.531 nan 8.280 nan 0.000 0.477 87 Y N 1.059 121.601 120.300 0.402 0.000 2.485 87 Y HA 0.506 5.056 4.550 -0.000 0.000 0.345 87 Y C -0.224 175.815 175.900 0.231 0.000 0.998 87 Y CA -1.113 57.171 58.100 0.306 0.000 1.059 87 Y CB 1.602 40.205 38.460 0.238 0.000 1.234 87 Y HN 0.620 nan 8.280 nan 0.000 0.461 88 c N 3.206 121.900 118.600 0.157 0.000 2.358 88 c HA 0.896 5.466 4.570 -0.000 0.000 0.342 88 c C -0.733 173.227 174.090 -0.216 0.000 1.234 88 c CA -0.483 55.601 56.329 -0.408 0.000 1.969 88 c CB 0.136 42.356 42.510 -0.484 0.000 2.346 88 c HN 0.728 nan 8.230 nan 0.000 0.525 89 V N 6.645 126.331 119.914 -0.380 0.000 2.817 89 V HA 0.600 4.719 4.120 -0.000 0.000 0.303 89 V C -1.296 174.560 176.094 -0.397 0.000 1.151 89 V CA -0.188 61.865 62.300 -0.411 0.000 0.929 89 V CB 2.172 33.661 31.823 -0.557 0.000 1.030 89 V HN 1.060 nan 8.190 nan 0.000 0.427 90 Q N 4.744 124.338 119.800 -0.344 0.000 2.274 90 Q HA 0.795 5.135 4.340 -0.000 0.000 0.260 90 Q C 0.113 175.993 176.000 -0.199 0.000 0.974 90 Q CA 0.082 55.746 55.803 -0.232 0.000 0.876 90 Q CB 1.965 30.627 28.738 -0.127 0.000 1.297 90 Q HN 0.842 nan 8.270 nan 0.000 0.446 91 G N 0.929 109.663 108.800 -0.111 0.000 3.839 91 G HA2 0.122 4.082 3.960 -0.000 0.000 0.286 91 G HA3 0.122 4.082 3.960 -0.000 0.000 0.286 91 G C 0.218 175.120 174.900 0.004 0.000 1.005 91 G CA -0.007 45.028 45.100 -0.109 0.000 0.824 91 G HN 0.641 nan 8.290 nan 0.000 0.489 92 T N 0.324 114.895 114.554 0.028 0.000 2.894 92 T HA 0.105 4.454 4.350 -0.000 0.000 0.258 92 T C 0.642 175.194 174.700 -0.247 0.000 1.043 92 T CA 0.607 62.672 62.100 -0.059 0.000 1.141 92 T CB -0.024 68.690 68.868 -0.256 0.000 0.873 92 T HN 0.297 nan 8.240 nan 0.000 0.449 93 H N -0.606 118.506 119.070 0.069 0.000 2.499 93 H HA 0.399 4.955 4.556 -0.000 0.000 0.340 93 H C -1.251 174.132 175.328 0.092 0.000 1.148 93 H CA -1.052 55.047 56.048 0.085 0.000 1.215 93 H CB 1.251 31.047 29.762 0.057 0.000 1.529 93 H HN 0.124 nan 8.280 nan 0.000 0.510 94 F N 4.662 124.682 119.950 0.117 0.000 2.408 94 F HA 0.329 4.856 4.527 -0.000 0.000 0.344 94 F C -1.941 173.892 175.800 0.056 0.000 1.112 94 F CA -1.708 56.325 58.000 0.055 0.000 1.096 94 F CB 0.946 39.967 39.000 0.034 0.000 1.129 94 F HN 0.363 nan 8.300 nan 0.000 0.486 95 P HA 0.264 nan 4.420 nan 0.000 0.281 95 P C -1.166 175.930 177.300 -0.341 0.000 1.264 95 P CA -0.822 61.797 63.100 -0.801 0.000 0.824 95 P CB 1.158 32.433 31.700 -0.707 0.000 1.092 96 R N 0.815 121.109 120.500 -0.345 0.000 2.570 96 R HA 0.261 4.601 4.340 -0.000 0.000 0.277 96 R C -0.271 175.903 176.300 -0.209 0.000 1.039 96 R CA 0.402 56.347 56.100 -0.259 0.000 1.065 96 R CB -0.060 30.065 30.300 -0.292 0.000 0.964 96 R HN 0.699 nan 8.270 nan 0.000 0.428 97 T N 0.990 115.406 114.554 -0.229 0.000 2.906 97 T HA 0.578 4.928 4.350 -0.000 0.000 0.295 97 T C -0.748 173.838 174.700 -0.190 0.000 1.061 97 T CA -0.835 61.220 62.100 -0.075 0.000 1.000 97 T CB 1.130 69.992 68.868 -0.010 0.000 1.103 97 T HN 0.314 nan 8.240 nan 0.000 0.486 98 F N 0.257 120.172 119.950 -0.058 0.000 2.538 98 F HA 0.754 5.281 4.527 -0.000 0.000 0.325 98 F C 1.120 176.933 175.800 0.021 0.000 1.066 98 F CA -0.897 57.081 58.000 -0.038 0.000 0.946 98 F CB 1.344 40.300 39.000 -0.073 0.000 1.199 98 F HN 1.009 nan 8.300 nan 0.000 0.473 99 G N -0.124 108.829 108.800 0.254 0.000 2.616 99 G HA2 0.395 4.355 3.960 -0.000 0.000 0.268 99 G HA3 0.395 4.355 3.960 -0.000 0.000 0.268 99 G C 0.959 176.026 174.900 0.278 0.000 1.213 99 G CA -0.265 44.956 45.100 0.202 0.000 0.926 99 G HN 0.935 nan 8.290 nan 0.000 0.523 100 G N -1.336 107.582 108.800 0.197 0.000 2.534 100 G HA2 0.447 4.407 3.960 -0.000 0.000 0.217 100 G HA3 0.447 4.407 3.960 -0.000 0.000 0.217 100 G C 0.993 175.998 174.900 0.175 0.000 1.128 100 G CA 1.014 46.222 45.100 0.181 0.000 0.784 100 G HN 2.005 nan 8.290 nan 0.000 0.542 101 G N -2.146 106.726 108.800 0.119 0.000 2.697 101 G HA2 0.204 4.163 3.960 -0.000 0.000 0.686 101 G HA3 0.204 4.163 3.960 -0.000 0.000 0.686 101 G C -0.653 174.213 174.900 -0.057 0.000 1.179 101 G CA -0.363 44.633 45.100 -0.172 0.000 0.765 101 G HN 0.616 nan 8.290 nan 0.000 0.649 102 T N 1.862 116.387 114.554 -0.047 0.000 2.881 102 T HA 0.509 4.859 4.350 -0.000 0.000 0.291 102 T C 0.087 174.830 174.700 0.072 0.000 0.990 102 T CA -0.623 61.507 62.100 0.051 0.000 0.976 102 T CB 1.629 70.565 68.868 0.114 0.000 0.970 102 T HN 0.687 nan 8.240 nan 0.000 0.438 103 K N 3.337 123.769 120.400 0.054 0.000 2.276 103 K HA 0.457 4.777 4.320 -0.000 0.000 0.285 103 K C -0.811 175.859 176.600 0.117 0.000 1.062 103 K CA -0.779 55.554 56.287 0.077 0.000 0.918 103 K CB 0.502 33.031 32.500 0.048 0.000 1.055 103 K HN 0.320 nan 8.250 nan 0.000 0.477 104 L N 4.477 125.808 121.223 0.181 0.000 2.265 104 L HA 0.325 4.665 4.340 -0.000 0.000 0.289 104 L C -0.630 176.324 176.870 0.140 0.000 1.033 104 L CA 0.157 55.096 54.840 0.164 0.000 0.814 104 L CB 1.194 43.407 42.059 0.258 0.000 1.203 104 L HN 0.697 nan 8.230 nan 0.000 0.423 105 E N 4.915 125.189 120.200 0.123 0.000 2.195 105 E HA 0.338 4.688 4.350 -0.000 0.000 0.271 105 E C -1.104 175.571 176.600 0.124 0.000 0.923 105 E CA -0.936 55.553 56.400 0.149 0.000 0.790 105 E CB 1.439 31.262 29.700 0.206 0.000 1.155 105 E HN 0.523 nan 8.360 nan 0.000 0.402 106 I N 4.057 124.691 120.570 0.107 0.000 2.337 106 I HA 0.116 4.286 4.170 -0.000 0.000 0.291 106 I C 0.471 176.615 176.117 0.045 0.000 1.046 106 I CA -0.107 61.220 61.300 0.045 0.000 1.324 106 I CB 0.589 38.583 38.000 -0.011 0.000 1.409 106 I HN 0.481 nan 8.210 nan 0.000 0.494 107 K N 7.783 128.199 120.400 0.027 0.000 2.349 107 K HA 0.208 4.528 4.320 -0.000 0.000 0.289 107 K C -0.007 176.481 176.600 -0.188 0.000 1.064 107 K CA -0.337 55.958 56.287 0.013 0.000 0.947 107 K CB 0.872 33.407 32.500 0.058 0.000 1.007 107 K HN 0.605 nan 8.250 nan 0.000 0.478 108 R N 2.928 123.090 120.500 -0.564 0.000 2.939 108 R HA 0.519 4.858 4.340 -0.000 0.000 0.254 108 R C -1.120 174.895 176.300 -0.474 0.000 1.123 108 R CA -0.613 55.160 56.100 -0.545 0.000 1.020 108 R CB 1.530 31.446 30.300 -0.641 0.000 1.206 108 R HN 0.671 nan 8.270 nan 0.000 0.491 109 A N 1.476 124.156 122.820 -0.233 0.000 2.407 109 A HA 0.184 4.504 4.320 -0.000 0.000 0.248 109 A C -0.609 176.997 177.584 0.037 0.000 1.082 109 A CA -0.280 51.719 52.037 -0.064 0.000 0.785 109 A CB 0.064 19.050 19.000 -0.024 0.000 1.020 109 A HN 0.713 nan 8.150 nan 0.000 0.489 110 D N 0.498 120.999 120.400 0.168 0.000 2.506 110 D HA 0.395 5.035 4.640 -0.000 0.000 0.234 110 D C 0.111 176.560 176.300 0.248 0.000 1.143 110 D CA 1.563 55.740 54.000 0.295 0.000 0.871 110 D CB 0.734 41.671 40.800 0.228 0.000 1.190 110 D HN 0.745 nan 8.370 nan 0.000 0.459 111 A N 1.127 124.150 122.820 0.338 0.000 2.408 111 A HA 0.659 4.979 4.320 -0.000 0.000 0.295 111 A C -0.400 177.340 177.584 0.259 0.000 1.040 111 A CA -0.703 51.484 52.037 0.250 0.000 0.707 111 A CB 1.417 20.548 19.000 0.219 0.000 1.235 111 A HN 0.546 nan 8.150 nan 0.000 0.418 112 A N 4.116 127.040 122.820 0.172 0.000 2.388 112 A HA 0.711 5.030 4.320 -0.000 0.000 0.257 112 A C -2.151 175.474 177.584 0.068 0.000 1.095 112 A CA -1.189 50.911 52.037 0.104 0.000 0.791 112 A CB -0.270 18.782 19.000 0.087 0.000 1.029 112 A HN 0.611 nan 8.150 nan 0.000 0.489 113 P HA 0.247 nan 4.420 nan 0.000 0.277 113 P C -0.606 176.712 177.300 0.029 0.000 1.240 113 P CA -0.048 63.070 63.100 0.030 0.000 0.798 113 P CB 0.908 32.489 31.700 -0.197 0.000 0.979 114 T N 1.640 116.238 114.554 0.074 0.000 2.743 114 T HA 0.318 4.668 4.350 -0.000 0.000 0.292 114 T C 0.089 174.828 174.700 0.066 0.000 0.972 114 T CA -0.341 61.794 62.100 0.058 0.000 0.967 114 T CB 0.393 69.303 68.868 0.070 0.000 0.926 114 T HN 0.091 nan 8.240 nan 0.000 0.459 115 V N 3.486 123.417 119.914 0.028 0.000 2.472 115 V HA 0.615 4.735 4.120 -0.000 0.000 0.290 115 V C 0.117 176.228 176.094 0.028 0.000 1.037 115 V CA -0.620 61.693 62.300 0.023 0.000 0.908 115 V CB 1.723 33.517 31.823 -0.048 0.000 0.985 115 V HN 0.924 nan 8.190 nan 0.000 0.454 116 S N 4.615 120.358 115.700 0.072 0.000 2.538 116 S HA 0.704 5.174 4.470 -0.000 0.000 0.288 116 S C -0.698 173.846 174.600 -0.094 0.000 1.108 116 S CA -0.424 57.767 58.200 -0.015 0.000 0.971 116 S CB 1.986 65.270 63.200 0.141 0.000 1.041 116 S HN 0.676 nan 8.310 nan 0.000 0.483 117 I N 2.499 122.892 120.570 -0.296 0.000 2.569 117 I HA 0.670 4.840 4.170 -0.000 0.000 0.296 117 I C -1.911 173.919 176.117 -0.478 0.000 1.028 117 I CA -1.054 60.151 61.300 -0.159 0.000 1.082 117 I CB 1.049 39.089 38.000 0.067 0.000 1.264 117 I HN 0.564 nan 8.210 nan 0.000 0.429 118 F N 6.756 126.721 119.950 0.025 0.000 2.539 118 F HA 0.571 5.097 4.527 -0.000 0.000 0.318 118 F C -2.373 173.318 175.800 -0.183 0.000 1.135 118 F CA -2.094 55.847 58.000 -0.098 0.000 0.915 118 F CB 1.471 40.411 39.000 -0.100 0.000 1.176 118 F HN 0.235 nan 8.300 nan 0.000 0.440 119 P HA 0.321 nan 4.420 nan 0.000 0.276 119 P C -2.643 174.511 177.300 -0.244 0.000 1.261 119 P CA -1.521 61.258 63.100 -0.534 0.000 0.800 119 P CB 0.258 31.385 31.700 -0.954 0.000 1.066 120 P HA 0.061 nan 4.420 nan 0.000 0.268 120 P C -0.181 177.006 177.300 -0.189 0.000 1.205 120 P CA 0.107 63.031 63.100 -0.293 0.000 0.771 120 P CB 0.157 31.545 31.700 -0.520 0.000 0.858 121 S N 0.898 116.516 115.700 -0.137 0.000 2.592 121 S HA 0.120 4.590 4.470 -0.000 0.000 0.271 121 S C 1.239 175.791 174.600 -0.081 0.000 1.326 121 S CA -0.278 57.868 58.200 -0.089 0.000 1.024 121 S CB 0.567 63.724 63.200 -0.072 0.000 0.921 121 S HN 0.312 nan 8.310 nan 0.000 0.527 122 S N 1.338 117.008 115.700 -0.051 0.000 2.382 122 S HA -0.133 4.337 4.470 -0.000 0.000 0.228 122 S C 1.753 176.331 174.600 -0.037 0.000 1.027 122 S CA 1.538 59.718 58.200 -0.035 0.000 0.991 122 S CB -0.544 62.645 63.200 -0.018 0.000 0.823 122 S HN 0.852 nan 8.310 nan 0.000 0.469 123 E N 0.947 121.124 120.200 -0.039 0.000 2.085 123 E HA -0.249 4.101 4.350 -0.000 0.000 0.194 123 E C 2.271 178.844 176.600 -0.044 0.000 0.994 123 E CA 1.171 57.550 56.400 -0.036 0.000 0.801 123 E CB -0.149 29.530 29.700 -0.035 0.000 0.743 123 E HN 0.545 nan 8.360 nan 0.000 0.453 124 Q N 0.698 120.460 119.800 -0.063 0.000 2.083 124 Q HA -0.133 4.207 4.340 -0.000 0.000 0.198 124 Q C 2.290 178.247 176.000 -0.071 0.000 0.969 124 Q CA 0.797 56.556 55.803 -0.074 0.000 0.838 124 Q CB 0.009 28.685 28.738 -0.104 0.000 0.900 124 Q HN 0.288 nan 8.270 nan 0.000 0.436 125 L N 0.248 121.424 121.223 -0.077 0.000 2.129 125 L HA -0.219 4.121 4.340 -0.000 0.000 0.212 125 L C 2.331 179.186 176.870 -0.025 0.000 1.087 125 L CA 1.451 56.258 54.840 -0.055 0.000 0.757 125 L CB -0.526 41.512 42.059 -0.034 0.000 0.896 125 L HN 0.285 nan 8.230 nan 0.000 0.434 126 T N -1.171 113.369 114.554 -0.024 0.000 2.915 126 T HA -0.125 4.225 4.350 -0.000 0.000 0.269 126 T C 1.992 176.683 174.700 -0.015 0.000 1.071 126 T CA 1.435 63.527 62.100 -0.014 0.000 1.132 126 T CB -0.134 68.726 68.868 -0.014 0.000 0.878 126 T HN 0.550 nan 8.240 nan 0.000 0.479 127 S N 0.294 115.980 115.700 -0.023 0.000 2.561 127 S HA 0.300 4.770 4.470 -0.000 0.000 0.225 127 S C 1.800 176.389 174.600 -0.018 0.000 0.977 127 S CA 0.685 58.873 58.200 -0.022 0.000 0.926 127 S CB -0.241 62.942 63.200 -0.029 0.000 0.769 127 S HN 0.681 nan 8.310 nan 0.000 0.533 128 G N -0.413 108.377 108.800 -0.017 0.000 2.157 128 G HA2 0.003 3.963 3.960 -0.000 0.000 0.239 128 G HA3 0.003 3.963 3.960 -0.000 0.000 0.239 128 G C 0.272 175.163 174.900 -0.015 0.000 0.982 128 G CA -0.222 44.873 45.100 -0.008 0.000 0.650 128 G HN 1.163 nan 8.290 nan 0.000 0.527 129 G N -1.149 107.628 108.800 -0.037 0.000 2.600 129 G HA2 0.969 4.929 3.960 -0.000 0.000 0.303 129 G HA3 0.969 4.929 3.960 -0.000 0.000 0.303 129 G C -0.568 174.265 174.900 -0.111 0.000 1.253 129 G CA -0.102 44.964 45.100 -0.057 0.000 0.974 129 G HN 1.721 nan 8.290 nan 0.000 0.483 130 A N 0.075 122.804 122.820 -0.152 0.000 2.466 130 A HA 0.704 5.024 4.320 -0.000 0.000 0.284 130 A C -0.565 176.849 177.584 -0.283 0.000 1.049 130 A CA -0.433 51.421 52.037 -0.304 0.000 0.760 130 A CB 1.299 20.017 19.000 -0.470 0.000 1.274 130 A HN 0.833 nan 8.150 nan 0.000 0.412 131 S N 1.103 116.637 115.700 -0.277 0.000 2.498 131 S HA 0.589 5.059 4.470 -0.000 0.000 0.317 131 S C -0.243 174.216 174.600 -0.234 0.000 1.090 131 S CA -0.503 57.558 58.200 -0.231 0.000 1.089 131 S CB 1.456 64.556 63.200 -0.168 0.000 0.997 131 S HN 0.683 nan 8.310 nan 0.000 0.470 132 V N 4.021 123.790 119.914 -0.241 0.000 2.427 132 V HA 0.511 4.631 4.120 -0.000 0.000 0.286 132 V C -0.133 175.933 176.094 -0.046 0.000 1.034 132 V CA -0.599 61.641 62.300 -0.101 0.000 0.893 132 V CB 1.443 33.239 31.823 -0.045 0.000 0.982 132 V HN 0.656 nan 8.190 nan 0.000 0.452 133 V N 3.588 123.576 119.914 0.122 0.000 2.628 133 V HA 0.532 4.651 4.120 -0.000 0.000 0.306 133 V C -0.333 175.883 176.094 0.202 0.000 1.045 133 V CA -0.507 61.837 62.300 0.072 0.000 0.905 133 V CB 1.934 33.623 31.823 -0.223 0.000 0.997 133 V HN 1.007 nan 8.190 nan 0.000 0.436 134 c N 5.400 124.056 118.600 0.093 0.000 2.431 134 c HA 0.761 5.331 4.570 -0.000 0.000 0.321 134 c C -1.145 172.886 174.090 -0.098 0.000 1.202 134 c CA -0.603 55.735 56.329 0.014 0.000 1.398 134 c CB 0.225 42.694 42.510 -0.068 0.000 2.047 134 c HN 0.677 nan 8.230 nan 0.000 0.465 135 F N 5.696 125.753 119.950 0.180 0.000 2.458 135 F HA 0.711 5.237 4.527 -0.000 0.000 0.336 135 F C -0.158 175.681 175.800 0.066 0.000 1.114 135 F CA -0.996 57.079 58.000 0.126 0.000 0.987 135 F CB 1.529 40.638 39.000 0.183 0.000 1.130 135 F HN 0.276 nan 8.300 nan 0.000 0.458 136 L N 4.867 126.248 121.223 0.264 0.000 2.366 136 L HA 0.424 4.764 4.340 -0.000 0.000 0.266 136 L C -0.518 176.554 176.870 0.337 0.000 1.010 136 L CA -0.348 54.591 54.840 0.166 0.000 0.879 136 L CB 0.525 42.557 42.059 -0.044 0.000 1.228 136 L HN 0.425 nan 8.230 nan 0.000 0.439 137 N N 1.785 120.644 118.700 0.264 0.000 2.466 137 N HA 0.327 5.067 4.740 -0.000 0.000 0.294 137 N C -0.215 175.422 175.510 0.212 0.000 1.129 137 N CA -0.816 52.357 53.050 0.206 0.000 0.931 137 N CB 1.055 39.594 38.487 0.087 0.000 1.193 137 N HN 0.407 nan 8.380 nan 0.000 0.500 138 N N -0.273 118.476 118.700 0.082 0.000 2.669 138 N HA -0.222 4.518 4.740 -0.000 0.000 0.266 138 N C -1.254 174.336 175.510 0.134 0.000 1.024 138 N CA 0.677 53.751 53.050 0.040 0.000 0.766 138 N CB -1.498 37.015 38.487 0.044 0.000 0.898 138 N HN 0.462 nan 8.380 nan 0.000 0.548 139 F N -1.884 118.134 119.950 0.113 0.000 2.598 139 F HA 0.868 5.395 4.527 -0.000 0.000 0.327 139 F C -0.436 175.550 175.800 0.311 0.000 1.057 139 F CA -1.529 56.526 58.000 0.093 0.000 0.957 139 F CB 1.409 40.307 39.000 -0.170 0.000 1.278 139 F HN 0.022 nan 8.300 nan 0.000 0.484 140 Y N 1.782 122.363 120.300 0.468 0.000 2.474 140 Y HA 0.470 5.020 4.550 -0.000 0.000 0.326 140 Y C -2.992 173.217 175.900 0.516 0.000 1.160 140 Y CA -2.264 56.107 58.100 0.452 0.000 1.056 140 Y CB 2.278 40.899 38.460 0.270 0.000 1.330 140 Y HN 0.554 nan 8.280 nan 0.000 0.447 141 P HA 0.086 nan 4.420 nan 0.000 0.274 141 P C -0.050 177.217 177.300 -0.056 0.000 1.260 141 P CA -0.094 62.608 63.100 -0.663 0.000 0.793 141 P CB 1.267 32.691 31.700 -0.460 0.000 1.048 142 K N -0.206 119.961 120.400 -0.389 0.000 2.209 142 K HA -0.079 4.240 4.320 -0.000 0.000 0.204 142 K C 0.120 176.801 176.600 0.135 0.000 1.048 142 K CA 0.897 56.997 56.287 -0.311 0.000 0.940 142 K CB -0.254 31.637 32.500 -1.015 0.000 0.729 142 K HN 0.416 nan 8.250 nan 0.000 0.451 143 D N 1.427 121.832 120.400 0.008 0.000 2.401 143 D HA 0.054 4.694 4.640 -0.000 0.000 0.254 143 D C -0.209 176.194 176.300 0.171 0.000 1.192 143 D CA 0.716 54.740 54.000 0.041 0.000 0.885 143 D CB 0.879 41.641 40.800 -0.063 0.000 1.147 143 D HN 0.233 nan 8.370 nan 0.000 0.478 144 I N 1.817 122.516 120.570 0.215 0.000 2.908 144 I HA 0.187 4.357 4.170 -0.000 0.000 0.300 144 I C -1.680 174.516 176.117 0.132 0.000 1.385 144 I CA -0.766 60.626 61.300 0.154 0.000 1.004 144 I CB 2.603 40.580 38.000 -0.038 0.000 1.309 144 I HN 0.104 nan 8.210 nan 0.000 0.449 145 N N 4.717 123.443 118.700 0.043 0.000 2.399 145 N HA 0.628 5.368 4.740 -0.000 0.000 0.280 145 N C -1.895 173.594 175.510 -0.035 0.000 1.008 145 N CA -0.336 52.735 53.050 0.034 0.000 0.894 145 N CB 1.985 40.484 38.487 0.020 0.000 1.273 145 N HN 0.265 nan 8.380 nan 0.000 0.486 146 V N 3.256 123.146 119.914 -0.041 0.000 2.459 146 V HA 0.518 4.638 4.120 -0.000 0.000 0.295 146 V C -0.144 175.886 176.094 -0.107 0.000 1.029 146 V CA -0.664 61.555 62.300 -0.135 0.000 0.874 146 V CB 1.530 33.245 31.823 -0.179 0.000 0.985 146 V HN 0.587 nan 8.190 nan 0.000 0.438 147 K N 3.041 123.331 120.400 -0.182 0.000 2.371 147 K HA 0.512 4.832 4.320 -0.000 0.000 0.251 147 K C -1.727 174.757 176.600 -0.194 0.000 0.934 147 K CA -0.533 55.697 56.287 -0.095 0.000 0.798 147 K CB 2.438 34.906 32.500 -0.053 0.000 1.204 147 K HN 0.594 nan 8.250 nan 0.000 0.427 148 W N 2.156 123.442 121.300 -0.023 0.000 2.520 148 W HA 0.398 5.057 4.660 -0.000 0.000 0.323 148 W C -0.205 176.281 176.519 -0.055 0.000 1.062 148 W CA -0.513 56.817 57.345 -0.025 0.000 1.215 148 W CB 1.427 30.886 29.460 -0.002 0.000 1.340 148 W HN 0.152 nan 8.180 nan 0.000 0.516 149 K N 4.202 124.705 120.400 0.171 0.000 2.426 149 K HA 0.547 4.867 4.320 -0.000 0.000 0.254 149 K C -0.995 175.558 176.600 -0.079 0.000 0.936 149 K CA -0.758 55.538 56.287 0.015 0.000 0.801 149 K CB 1.997 34.470 32.500 -0.045 0.000 1.139 149 K HN 0.356 nan 8.250 nan 0.000 0.424 150 I N 2.940 123.386 120.570 -0.208 0.000 2.355 150 I HA 0.106 4.276 4.170 -0.000 0.000 0.288 150 I C -0.466 175.385 176.117 -0.442 0.000 0.999 150 I CA -0.433 60.572 61.300 -0.492 0.000 1.163 150 I CB 1.379 39.036 38.000 -0.571 0.000 1.316 150 I HN 0.671 nan 8.210 nan 0.000 0.454 151 D N 5.506 125.660 120.400 -0.409 0.000 2.708 151 D HA -0.194 4.446 4.640 -0.000 0.000 0.236 151 D C 1.199 177.403 176.300 -0.160 0.000 1.146 151 D CA 1.667 55.528 54.000 -0.232 0.000 0.662 151 D CB -0.822 39.895 40.800 -0.139 0.000 1.059 151 D HN 1.130 nan 8.370 nan 0.000 0.428 152 G N -1.071 107.638 108.800 -0.153 0.000 2.245 152 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.264 152 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.264 152 G C 0.403 175.250 174.900 -0.088 0.000 0.985 152 G CA 0.799 45.838 45.100 -0.102 0.000 0.625 152 G HN 0.929 nan 8.290 nan 0.000 0.536 153 S N 0.382 116.016 115.700 -0.110 0.000 2.525 153 S HA 0.502 4.972 4.470 -0.000 0.000 0.278 153 S C 0.238 174.798 174.600 -0.066 0.000 1.234 153 S CA -0.080 58.069 58.200 -0.084 0.000 1.058 153 S CB 1.222 64.364 63.200 -0.096 0.000 0.983 153 S HN 0.422 nan 8.310 nan 0.000 0.495 154 E N 2.096 122.277 120.200 -0.031 0.000 2.360 154 E HA 0.182 4.532 4.350 -0.000 0.000 0.269 154 E C -0.334 176.273 176.600 0.012 0.000 1.022 154 E CA -0.337 56.065 56.400 0.003 0.000 0.887 154 E CB 0.511 30.217 29.700 0.009 0.000 0.990 154 E HN 0.436 nan 8.360 nan 0.000 0.426 155 R N 2.994 123.527 120.500 0.055 0.000 2.439 155 R HA 0.129 4.469 4.340 -0.000 0.000 0.310 155 R C 0.063 176.408 176.300 0.075 0.000 0.955 155 R CA -0.224 55.902 56.100 0.043 0.000 0.853 155 R CB 0.991 31.303 30.300 0.020 0.000 1.171 155 R HN 0.512 nan 8.270 nan 0.000 0.449 156 Q N 1.857 121.685 119.800 0.047 0.000 2.390 156 Q HA 0.174 4.514 4.340 -0.000 0.000 0.216 156 Q C -0.346 175.675 176.000 0.035 0.000 0.916 156 Q CA 0.495 56.331 55.803 0.056 0.000 0.911 156 Q CB 0.192 28.957 28.738 0.045 0.000 1.035 156 Q HN 0.556 nan 8.270 nan 0.000 0.541 157 N N 0.743 119.452 118.700 0.014 0.000 2.497 157 N HA 0.308 5.047 4.740 -0.000 0.000 0.268 157 N C 0.653 176.149 175.510 -0.024 0.000 1.171 157 N CA 1.085 54.136 53.050 0.001 0.000 0.948 157 N CB 0.588 39.076 38.487 0.002 0.000 1.069 157 N HN 0.316 nan 8.380 nan 0.000 0.460 158 G N -0.145 108.640 108.800 -0.025 0.000 2.137 158 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.237 158 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.237 158 G C -0.429 174.416 174.900 -0.091 0.000 1.002 158 G CA 0.014 45.081 45.100 -0.053 0.000 0.702 158 G HN 0.467 nan 8.290 nan 0.000 0.515 159 V N 1.299 121.181 119.914 -0.054 0.000 2.398 159 V HA 0.651 4.771 4.120 -0.000 0.000 0.286 159 V C 0.570 176.675 176.094 0.018 0.000 1.026 159 V CA -0.643 61.627 62.300 -0.050 0.000 0.868 159 V CB 1.722 33.569 31.823 0.041 0.000 0.982 159 V HN 0.297 nan 8.190 nan 0.000 0.443 160 L N 5.455 126.687 121.223 0.016 0.000 2.325 160 L HA 0.593 4.933 4.340 -0.000 0.000 0.281 160 L C -0.379 176.533 176.870 0.069 0.000 1.004 160 L CA -0.453 54.416 54.840 0.047 0.000 0.823 160 L CB 1.544 43.617 42.059 0.024 0.000 1.236 160 L HN 0.582 nan 8.230 nan 0.000 0.415 161 N N 1.660 120.415 118.700 0.092 0.000 2.370 161 N HA 0.530 5.270 4.740 -0.000 0.000 0.303 161 N C -1.013 174.548 175.510 0.084 0.000 1.103 161 N CA -0.349 52.716 53.050 0.025 0.000 0.848 161 N CB 2.393 40.880 38.487 0.001 0.000 1.235 161 N HN 0.438 nan 8.380 nan 0.000 0.496 162 S N 0.874 116.554 115.700 -0.033 0.000 2.566 162 S HA 0.508 4.978 4.470 -0.000 0.000 0.273 162 S C -1.755 172.905 174.600 0.099 0.000 1.157 162 S CA -0.744 57.552 58.200 0.159 0.000 0.938 162 S CB 0.726 64.008 63.200 0.137 0.000 1.087 162 S HN 0.422 nan 8.310 nan 0.000 0.474 163 W N 2.956 124.337 121.300 0.135 0.000 2.639 163 W HA 0.414 5.074 4.660 -0.000 0.000 0.347 163 W C 0.544 177.141 176.519 0.130 0.000 1.067 163 W CA -0.758 56.679 57.345 0.153 0.000 1.218 163 W CB 1.955 31.499 29.460 0.141 0.000 1.393 163 W HN 0.777 nan 8.180 nan 0.000 0.557 164 T N -1.242 113.521 114.554 0.349 0.000 2.881 164 T HA 0.288 4.637 4.350 -0.000 0.000 0.278 164 T C -0.255 174.601 174.700 0.261 0.000 0.982 164 T CA -0.555 61.675 62.100 0.217 0.000 0.989 164 T CB 1.576 70.509 68.868 0.109 0.000 1.058 164 T HN 0.173 nan 8.240 nan 0.000 0.529 165 D N 0.158 120.649 120.400 0.152 0.000 2.398 165 D HA 0.219 4.859 4.640 -0.000 0.000 0.247 165 D C 0.219 176.492 176.300 -0.044 0.000 1.227 165 D CA -0.320 53.759 54.000 0.132 0.000 0.980 165 D CB 0.363 41.205 40.800 0.070 0.000 1.106 165 D HN 0.682 nan 8.370 nan 0.000 0.493 166 Q N 0.715 120.387 119.800 -0.213 0.000 2.311 166 Q HA 0.008 4.348 4.340 -0.000 0.000 0.272 166 Q C -0.946 174.881 176.000 -0.287 0.000 1.012 166 Q CA -0.185 55.254 55.803 -0.607 0.000 0.891 166 Q CB 0.623 29.055 28.738 -0.510 0.000 1.201 166 Q HN 0.350 nan 8.270 nan 0.000 0.391 167 D N 1.301 121.530 120.400 -0.284 0.000 2.348 167 D HA 0.008 4.648 4.640 -0.000 0.000 0.253 167 D C 0.724 176.953 176.300 -0.118 0.000 1.161 167 D CA 0.215 54.123 54.000 -0.153 0.000 0.876 167 D CB 0.944 41.665 40.800 -0.132 0.000 1.160 167 D HN 0.582 nan 8.370 nan 0.000 0.459 168 S N 3.181 118.836 115.700 -0.075 0.000 2.481 168 S HA -0.095 4.375 4.470 -0.000 0.000 0.231 168 S C 1.428 176.001 174.600 -0.045 0.000 0.996 168 S CA 0.488 58.658 58.200 -0.050 0.000 0.942 168 S CB -0.023 63.160 63.200 -0.028 0.000 0.768 168 S HN 0.481 nan 8.310 nan 0.000 0.520 169 K N 1.091 121.461 120.400 -0.049 0.000 2.186 169 K HA 0.008 4.328 4.320 -0.000 0.000 0.202 169 K C 0.767 177.340 176.600 -0.045 0.000 1.052 169 K CA 1.361 57.624 56.287 -0.040 0.000 0.965 169 K CB 0.040 32.519 32.500 -0.035 0.000 0.746 169 K HN 0.634 nan 8.250 nan 0.000 0.457 170 D N -2.313 118.051 120.400 -0.059 0.000 2.525 170 D HA 0.063 4.703 4.640 -0.000 0.000 0.231 170 D C -0.141 176.110 176.300 -0.081 0.000 1.216 170 D CA -0.135 53.830 54.000 -0.058 0.000 0.813 170 D CB 0.533 41.308 40.800 -0.043 0.000 1.108 170 D HN -0.167 nan 8.370 nan 0.000 0.524 171 S N -0.550 115.087 115.700 -0.106 0.000 3.561 171 S HA -0.175 4.295 4.470 -0.000 0.000 0.318 171 S C 0.557 175.077 174.600 -0.133 0.000 1.181 171 S CA 1.144 59.262 58.200 -0.137 0.000 0.916 171 S CB -2.522 60.598 63.200 -0.134 0.000 0.966 171 S HN 0.880 nan 8.310 nan 0.000 0.550 172 T N -1.588 112.881 114.554 -0.143 0.000 2.937 172 T HA 0.789 5.139 4.350 -0.000 0.000 0.283 172 T C -0.337 174.160 174.700 -0.339 0.000 1.012 172 T CA -0.654 61.395 62.100 -0.086 0.000 0.997 172 T CB 1.146 69.998 68.868 -0.027 0.000 1.136 172 T HN 0.152 nan 8.240 nan 0.000 0.551 173 Y N -0.875 119.242 120.300 -0.305 0.000 2.598 173 Y HA 0.703 5.253 4.550 -0.000 0.000 0.340 173 Y C 0.448 175.942 175.900 -0.677 0.000 1.038 173 Y CA -0.878 56.968 58.100 -0.423 0.000 1.100 173 Y CB 2.588 40.783 38.460 -0.442 0.000 1.281 173 Y HN 0.785 nan 8.280 nan 0.000 0.488 174 S N 1.802 117.407 115.700 -0.159 0.000 2.569 174 S HA 0.680 5.150 4.470 -0.000 0.000 0.280 174 S C -1.408 173.280 174.600 0.146 0.000 1.111 174 S CA -0.867 57.331 58.200 -0.004 0.000 0.887 174 S CB 1.924 65.133 63.200 0.015 0.000 1.095 174 S HN 0.615 nan 8.310 nan 0.000 0.476 175 M N 2.049 121.788 119.600 0.232 0.000 2.501 175 M HA 0.563 5.043 4.480 -0.000 0.000 0.293 175 M C -1.483 174.854 176.300 0.061 0.000 1.192 175 M CA -0.377 54.897 55.300 -0.044 0.000 0.886 175 M CB 2.149 34.551 32.600 -0.330 0.000 1.710 175 M HN 0.649 nan 8.290 nan 0.000 0.457 176 S N 1.783 117.489 115.700 0.010 0.000 2.502 176 S HA 0.662 5.132 4.470 -0.000 0.000 0.304 176 S C -1.355 173.252 174.600 0.012 0.000 1.097 176 S CA -0.407 57.886 58.200 0.155 0.000 1.045 176 S CB 1.619 64.983 63.200 0.273 0.000 1.019 176 S HN 0.689 nan 8.310 nan 0.000 0.481 177 S N 3.248 118.982 115.700 0.056 0.000 2.647 177 S HA 0.647 5.117 4.470 -0.000 0.000 0.300 177 S C -1.048 173.707 174.600 0.258 0.000 1.129 177 S CA -0.399 57.902 58.200 0.167 0.000 1.029 177 S CB 1.108 64.451 63.200 0.237 0.000 1.007 177 S HN 0.727 nan 8.310 nan 0.000 0.484 178 T N 5.129 119.749 114.554 0.109 0.000 2.792 178 T HA 0.486 4.836 4.350 -0.000 0.000 0.280 178 T C -1.031 173.508 174.700 -0.267 0.000 0.990 178 T CA -0.417 61.651 62.100 -0.055 0.000 0.960 178 T CB 1.109 69.936 68.868 -0.067 0.000 0.939 178 T HN 0.528 nan 8.240 nan 0.000 0.439 179 L N 4.066 124.930 121.223 -0.598 0.000 2.280 179 L HA 0.584 4.924 4.340 -0.000 0.000 0.287 179 L C -0.332 176.300 176.870 -0.396 0.000 1.023 179 L CA 0.089 54.494 54.840 -0.725 0.000 0.819 179 L CB 1.022 42.251 42.059 -1.384 0.000 1.212 179 L HN 0.563 nan 8.230 nan 0.000 0.420 180 T N 6.576 120.982 114.554 -0.246 0.000 2.771 180 T HA 0.695 5.045 4.350 -0.000 0.000 0.281 180 T C -0.230 174.409 174.700 -0.101 0.000 0.982 180 T CA -0.261 61.743 62.100 -0.160 0.000 0.978 180 T CB 0.822 69.622 68.868 -0.114 0.000 0.930 180 T HN 0.472 nan 8.240 nan 0.000 0.447 181 L N 1.818 122.999 121.223 -0.071 0.000 2.277 181 L HA 0.663 5.003 4.340 -0.000 0.000 0.254 181 L C 0.782 177.657 176.870 0.008 0.000 1.044 181 L CA -1.348 53.494 54.840 0.004 0.000 0.842 181 L CB 2.052 44.169 42.059 0.096 0.000 1.422 181 L HN 0.625 nan 8.230 nan 0.000 0.422 182 T N -3.308 111.272 114.554 0.044 0.000 2.882 182 T HA 0.157 4.507 4.350 -0.000 0.000 0.287 182 T C 0.789 175.534 174.700 0.076 0.000 1.014 182 T CA -0.585 61.537 62.100 0.038 0.000 1.049 182 T CB 1.457 70.349 68.868 0.040 0.000 1.001 182 T HN 0.710 nan 8.240 nan 0.000 0.525 183 K N 0.562 120.995 120.400 0.056 0.000 2.103 183 K HA -0.195 4.125 4.320 -0.000 0.000 0.207 183 K C 1.319 178.002 176.600 0.138 0.000 1.048 183 K CA 1.893 58.238 56.287 0.096 0.000 0.930 183 K CB -0.300 32.233 32.500 0.055 0.000 0.716 183 K HN 0.642 nan 8.250 nan 0.000 0.444 184 D N 0.576 121.029 120.400 0.088 0.000 2.144 184 D HA -0.167 4.473 4.640 -0.000 0.000 0.199 184 D C 1.760 178.106 176.300 0.077 0.000 0.984 184 D CA 1.047 55.088 54.000 0.068 0.000 0.834 184 D CB 0.006 40.830 40.800 0.040 0.000 0.955 184 D HN 0.437 nan 8.370 nan 0.000 0.465 185 E N -0.554 119.717 120.200 0.118 0.000 2.112 185 E HA -0.147 4.203 4.350 -0.000 0.000 0.190 185 E C 1.937 178.694 176.600 0.262 0.000 0.979 185 E CA 0.132 56.625 56.400 0.155 0.000 0.814 185 E CB 0.027 29.833 29.700 0.177 0.000 0.762 185 E HN 0.239 nan 8.360 nan 0.000 0.460 186 Y N 1.976 122.371 120.300 0.158 0.000 2.224 186 Y HA -0.158 4.392 4.550 -0.000 0.000 0.289 186 Y C 1.524 177.553 175.900 0.216 0.000 1.146 186 Y CA 1.742 59.969 58.100 0.211 0.000 1.182 186 Y CB 0.097 38.587 38.460 0.050 0.000 0.983 186 Y HN 0.023 nan 8.280 nan 0.000 0.524 187 E N -0.343 119.880 120.200 0.039 0.000 2.481 187 E HA -0.033 4.317 4.350 -0.000 0.000 0.195 187 E C 1.549 178.086 176.600 -0.105 0.000 1.047 187 E CA 0.151 56.510 56.400 -0.068 0.000 0.867 187 E CB 0.014 29.728 29.700 0.024 0.000 0.858 187 E HN 0.498 nan 8.360 nan 0.000 0.513 188 R N 0.374 120.779 120.500 -0.158 0.000 2.334 188 R HA 0.123 4.463 4.340 -0.000 0.000 0.220 188 R C 0.203 176.148 176.300 -0.592 0.000 0.917 188 R CA 0.227 56.125 56.100 -0.337 0.000 1.073 188 R CB 0.317 30.385 30.300 -0.386 0.000 1.056 188 R HN 0.117 nan 8.270 nan 0.000 0.506 189 H N -1.638 117.397 119.070 -0.060 0.000 2.894 189 H HA 0.184 4.740 4.556 -0.000 0.000 0.368 189 H C -0.102 175.159 175.328 -0.111 0.000 1.181 189 H CA -0.736 55.239 56.048 -0.120 0.000 1.146 189 H CB 1.821 31.453 29.762 -0.216 0.000 1.839 189 H HN -0.071 nan 8.280 nan 0.000 0.557 190 N N 0.106 118.793 118.700 -0.023 0.000 2.646 190 N HA -0.049 4.691 4.740 -0.000 0.000 0.214 190 N C -0.166 175.303 175.510 -0.068 0.000 1.042 190 N CA 0.217 53.255 53.050 -0.020 0.000 0.925 190 N CB 0.659 39.131 38.487 -0.025 0.000 1.383 190 N HN 0.480 nan 8.380 nan 0.000 0.439 191 S N -0.122 115.437 115.700 -0.235 0.000 2.462 191 S HA 0.444 4.914 4.470 -0.000 0.000 0.294 191 S C -1.268 172.979 174.600 -0.589 0.000 1.144 191 S CA -0.630 57.396 58.200 -0.289 0.000 1.088 191 S CB 0.963 64.050 63.200 -0.189 0.000 1.009 191 S HN 0.187 nan 8.310 nan 0.000 0.484 192 Y N 0.913 120.935 120.300 -0.464 0.000 2.331 192 Y HA 0.544 5.094 4.550 -0.000 0.000 0.334 192 Y C 0.358 176.125 175.900 -0.222 0.000 0.960 192 Y CA -0.574 57.316 58.100 -0.350 0.000 1.130 192 Y CB 2.456 40.583 38.460 -0.555 0.000 1.164 192 Y HN 0.716 nan 8.280 nan 0.000 0.458 193 T N 2.530 117.115 114.554 0.053 0.000 2.861 193 T HA 0.326 4.676 4.350 -0.000 0.000 0.287 193 T C -1.295 173.313 174.700 -0.153 0.000 1.003 193 T CA -0.567 61.515 62.100 -0.031 0.000 0.977 193 T CB 1.231 70.050 68.868 -0.082 0.000 0.996 193 T HN 0.728 nan 8.240 nan 0.000 0.448 194 c N 3.612 121.993 118.600 -0.365 0.000 2.298 194 c HA 0.661 5.231 4.570 -0.000 0.000 0.323 194 c C -0.087 173.743 174.090 -0.434 0.000 1.284 194 c CA -0.419 55.446 56.329 -0.772 0.000 1.577 194 c CB -0.571 41.457 42.510 -0.803 0.000 2.249 194 c HN 1.015 nan 8.230 nan 0.000 0.497 195 E N 3.905 123.860 120.200 -0.408 0.000 2.191 195 E HA 0.659 5.009 4.350 -0.000 0.000 0.263 195 E C -0.870 175.597 176.600 -0.222 0.000 0.881 195 E CA -0.292 55.962 56.400 -0.243 0.000 0.757 195 E CB 1.604 31.203 29.700 -0.170 0.000 1.147 195 E HN 0.894 nan 8.360 nan 0.000 0.414 196 A N 3.552 126.265 122.820 -0.179 0.000 2.303 196 A HA 0.515 4.835 4.320 -0.000 0.000 0.320 196 A C -0.499 177.029 177.584 -0.093 0.000 1.192 196 A CA -0.533 51.409 52.037 -0.158 0.000 0.821 196 A CB 1.557 20.440 19.000 -0.195 0.000 1.188 196 A HN 0.537 nan 8.150 nan 0.000 0.492 197 T N 3.316 117.832 114.554 -0.064 0.000 2.758 197 T HA 0.510 4.860 4.350 -0.000 0.000 0.285 197 T C -0.617 174.101 174.700 0.029 0.000 0.981 197 T CA -0.013 62.075 62.100 -0.021 0.000 0.965 197 T CB 0.106 68.959 68.868 -0.025 0.000 0.927 197 T HN 0.713 nan 8.240 nan 0.000 0.448 198 H N 1.967 120.989 119.070 -0.081 0.000 2.980 198 H HA 0.266 4.822 4.556 -0.000 0.000 0.367 198 H C 0.655 175.966 175.328 -0.029 0.000 1.206 198 H CA -0.763 55.241 56.048 -0.074 0.000 1.126 198 H CB 1.914 31.607 29.762 -0.115 0.000 1.838 198 H HN 0.612 nan 8.280 nan 0.000 0.552 199 K N 0.014 120.118 120.400 -0.492 0.000 2.362 199 K HA -0.071 4.248 4.320 -0.000 0.000 0.200 199 K C 1.113 177.673 176.600 -0.066 0.000 1.046 199 K CA 1.819 57.964 56.287 -0.236 0.000 0.952 199 K CB -0.080 32.270 32.500 -0.250 0.000 0.753 199 K HN 0.455 nan 8.250 nan 0.000 0.466 200 T N -1.411 113.190 114.554 0.078 0.000 3.118 200 T HA -0.026 4.324 4.350 -0.000 0.000 0.260 200 T C 0.734 175.497 174.700 0.105 0.000 1.139 200 T CA 0.155 62.354 62.100 0.164 0.000 1.085 200 T CB -0.234 68.813 68.868 0.299 0.000 0.934 200 T HN 0.286 nan 8.240 nan 0.000 0.518 201 S N -0.502 115.245 115.700 0.079 0.000 2.571 201 S HA 0.451 4.921 4.470 -0.000 0.000 0.284 201 S C 0.633 175.244 174.600 0.019 0.000 1.128 201 S CA -0.701 57.526 58.200 0.044 0.000 0.970 201 S CB 1.900 65.124 63.200 0.040 0.000 1.039 201 S HN 0.028 nan 8.310 nan 0.000 0.485 202 T N 2.338 116.899 114.554 0.011 0.000 2.788 202 T HA 0.024 4.374 4.350 -0.000 0.000 0.268 202 T C 0.748 175.446 174.700 -0.004 0.000 1.044 202 T CA 1.347 63.448 62.100 0.002 0.000 1.139 202 T CB -0.156 68.713 68.868 0.002 0.000 0.867 202 T HN 0.645 nan 8.240 nan 0.000 0.454 203 S N 1.567 117.265 115.700 -0.003 0.000 2.549 203 S HA 0.456 4.926 4.470 -0.000 0.000 0.297 203 S C -2.473 172.118 174.600 -0.014 0.000 1.115 203 S CA -1.359 56.834 58.200 -0.011 0.000 1.059 203 S CB 1.632 64.825 63.200 -0.012 0.000 1.046 203 S HN 0.188 nan 8.310 nan 0.000 0.506 204 P HA 0.199 nan 4.420 nan 0.000 0.269 204 P C -0.886 176.388 177.300 -0.043 0.000 1.215 204 P CA -0.142 62.937 63.100 -0.036 0.000 0.780 204 P CB 0.396 32.067 31.700 -0.049 0.000 0.898 205 I N 1.871 122.409 120.570 -0.055 0.000 2.371 205 I HA 0.194 4.364 4.170 -0.000 0.000 0.290 205 I C 0.217 176.283 176.117 -0.084 0.000 1.028 205 I CA -0.667 60.597 61.300 -0.060 0.000 1.345 205 I CB 1.185 39.148 38.000 -0.062 0.000 1.407 205 I HN 0.020 nan 8.210 nan 0.000 0.501 206 V N 7.018 126.889 119.914 -0.073 0.000 2.495 206 V HA 0.510 4.630 4.120 -0.000 0.000 0.298 206 V C -0.153 175.897 176.094 -0.073 0.000 1.031 206 V CA -0.802 61.447 62.300 -0.086 0.000 0.871 206 V CB 1.923 33.704 31.823 -0.071 0.000 0.988 206 V HN 0.562 nan 8.190 nan 0.000 0.432 207 K N 2.926 123.273 120.400 -0.090 0.000 2.443 207 K HA 0.806 5.126 4.320 -0.000 0.000 0.252 207 K C -0.667 175.914 176.600 -0.032 0.000 0.933 207 K CA -0.348 55.905 56.287 -0.056 0.000 0.792 207 K CB 2.346 34.806 32.500 -0.068 0.000 1.185 207 K HN 0.962 nan 8.250 nan 0.000 0.425 208 S N 0.921 116.637 115.700 0.026 0.000 2.643 208 S HA 0.838 5.308 4.470 -0.000 0.000 0.270 208 S C -1.116 173.589 174.600 0.175 0.000 1.166 208 S CA -0.946 57.285 58.200 0.053 0.000 0.815 208 S CB 1.406 64.587 63.200 -0.031 0.000 1.139 208 S HN 0.502 nan 8.310 nan 0.000 0.472 209 F N -0.956 119.055 119.950 0.101 0.000 2.654 209 F HA 0.783 5.310 4.527 -0.000 0.000 0.308 209 F C -1.719 174.170 175.800 0.148 0.000 1.108 209 F CA -0.932 57.127 58.000 0.097 0.000 0.957 209 F CB 1.070 40.123 39.000 0.089 0.000 1.309 209 F HN 0.576 nan 8.300 nan 0.000 0.446 210 N N 1.402 120.267 118.700 0.275 0.000 2.269 210 N HA 0.345 5.085 4.740 -0.000 0.000 0.304 210 N C -0.901 174.787 175.510 0.297 0.000 1.072 210 N CA -0.880 52.271 53.050 0.168 0.000 0.802 210 N CB 2.543 41.080 38.487 0.082 0.000 1.348 210 N HN 0.660 nan 8.380 nan 0.000 0.484 211 R N 1.557 122.202 120.500 0.242 0.000 4.559 211 R HA 0.164 4.504 4.340 -0.000 0.000 0.177 211 R C -0.035 176.335 176.300 0.116 0.000 1.875 211 R CA 0.141 56.363 56.100 0.203 0.000 1.509 211 R CB -0.332 30.030 30.300 0.105 0.000 1.395 211 R HN 0.472 nan 8.270 nan 0.000 0.830 212 N N -0.319 118.452 118.700 0.119 0.000 2.182 212 N HA -0.091 4.649 4.740 -0.000 0.000 0.262 212 N C 0.702 176.255 175.510 0.073 0.000 1.063 212 N CA -0.034 53.060 53.050 0.075 0.000 0.787 212 N CB 0.389 38.910 38.487 0.057 0.000 1.699 212 N HN 0.305 nan 8.380 nan 0.000 0.616 213 E N 1.215 121.470 120.200 0.092 0.000 2.451 213 E HA 0.282 4.632 4.350 -0.000 0.000 0.194 213 E C -0.618 176.028 176.600 0.077 0.000 1.027 213 E CA -0.102 56.342 56.400 0.074 0.000 0.914 213 E CB 0.086 29.830 29.700 0.074 0.000 1.054 213 E HN 0.208 nan 8.360 nan 0.000 0.461 214 C N 0.000 119.357 119.300 0.096 0.000 2.653 214 C HA 0.000 4.460 4.460 -0.000 0.000 0.325 214 C CA 0.000 59.061 59.018 0.072 0.000 1.963 214 C CB 0.000 27.757 27.740 0.028 0.000 2.134 214 C HN 0.000 nan 8.230 nan 0.000 0.568