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 1y18_1_L DATA FIRST_RESID 1 DATA SEQUENCE ELVVTQESAX LTTSPGETVT LTcRSSVTTS NYATWVQEKP DHLFTGLIGG DATA SEQUENCE TNKRAPGVPA RFSGSLIGDR AALTITGAQT EDEAIYFcAL WNSNHLVFGG DATA SEQUENCE GTKLEIKRTV AAPSVFIFPP SDEQLKSGTA SVVcLLNNFY PREAKVQWKV DATA SEQUENCE DNALQSGNSQ ESVTEQDSKD STYSLSSTLT LSKADYEKHK VYAcEVTHQG DATA SEQUENCE LSSPVTKSFN RGEC 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.606 176.600 0.009 0.000 1.382 1 E CA 0.000 56.400 56.400 0.001 0.000 0.976 1 E CB 0.000 29.699 29.700 -0.002 0.000 0.812 2 L N 3.512 124.748 121.223 0.021 0.000 2.410 2 L HA 0.529 4.869 4.340 0.000 0.000 0.273 2 L C -0.995 175.875 176.870 -0.000 0.000 1.152 2 L CA 0.065 54.905 54.840 -0.000 0.000 0.855 2 L CB 1.013 43.055 42.059 -0.028 0.000 1.129 2 L HN 0.377 nan 8.230 nan 0.000 0.463 3 V N 6.240 126.152 119.914 -0.004 0.000 2.409 3 V HA 0.334 4.455 4.120 0.000 0.000 0.290 3 V C -0.363 175.732 176.094 0.003 0.000 1.017 3 V CA -0.759 61.545 62.300 0.007 0.000 0.841 3 V CB 1.771 33.604 31.823 0.017 0.000 1.003 3 V HN 0.502 nan 8.190 nan 0.000 0.426 4 V N 4.524 124.440 119.914 0.003 0.000 2.461 4 V HA 0.462 4.582 4.120 0.000 0.000 0.275 4 V C 0.487 176.600 176.094 0.032 0.000 1.047 4 V CA 0.116 62.417 62.300 0.001 0.000 0.955 4 V CB 1.639 33.449 31.823 -0.022 0.000 0.988 4 V HN 0.945 nan 8.190 nan 0.000 0.471 5 T N 5.866 120.439 114.554 0.032 0.000 2.863 5 T HA 0.623 4.973 4.350 0.000 0.000 0.285 5 T C -0.660 174.077 174.700 0.061 0.000 1.009 5 T CA -0.671 61.459 62.100 0.050 0.000 0.989 5 T CB 1.671 70.566 68.868 0.044 0.000 1.004 5 T HN 0.719 nan 8.240 nan 0.000 0.455 6 Q N 1.109 120.954 119.800 0.075 0.000 2.451 6 Q HA 0.369 4.709 4.340 0.000 0.000 0.281 6 Q C -0.782 175.269 176.000 0.086 0.000 1.099 6 Q CA -1.333 54.528 55.803 0.096 0.000 0.806 6 Q CB 1.978 30.782 28.738 0.111 0.000 1.419 6 Q HN 0.623 nan 8.270 nan 0.000 0.427 7 E N 0.943 121.198 120.200 0.092 0.000 2.376 7 E HA 0.007 4.358 4.350 0.000 0.000 0.266 7 E C 0.141 176.781 176.600 0.068 0.000 1.009 7 E CA 0.278 56.721 56.400 0.072 0.000 0.902 7 E CB 0.784 30.524 29.700 0.068 0.000 0.972 7 E HN 0.740 nan 8.360 nan 0.000 0.439 8 S N 2.096 117.830 115.700 0.056 0.000 2.368 8 S HA 0.006 4.476 4.470 0.000 0.000 0.225 8 S C 0.944 175.575 174.600 0.052 0.000 1.030 8 S CA 0.818 59.048 58.200 0.050 0.000 0.999 8 S CB -0.106 63.121 63.200 0.046 0.000 0.844 8 S HN 0.819 nan 8.310 nan 0.000 0.459 12 T N 0.407 114.995 114.554 0.057 0.000 2.848 12 T HA 0.653 5.003 4.350 0.000 0.000 0.285 12 T C -0.685 174.042 174.700 0.046 0.000 0.995 12 T CA -0.448 61.696 62.100 0.073 0.000 0.970 12 T CB 2.218 71.145 68.868 0.099 0.000 0.976 12 T HN 0.610 nan 8.240 nan 0.000 0.441 13 T N 1.269 115.845 114.554 0.037 0.000 2.883 13 T HA 0.700 5.050 4.350 0.000 0.000 0.296 13 T C -0.793 173.912 174.700 0.008 0.000 1.117 13 T CA -0.628 61.477 62.100 0.008 0.000 1.006 13 T CB 1.254 70.108 68.868 -0.024 0.000 1.191 13 T HN 0.661 nan 8.240 nan 0.000 0.508 14 S N 2.648 118.344 115.700 -0.007 0.000 2.608 14 S HA 0.717 5.187 4.470 0.000 0.000 0.291 14 S C -2.883 171.697 174.600 -0.034 0.000 1.146 14 S CA -1.507 56.685 58.200 -0.014 0.000 1.043 14 S CB 1.010 64.206 63.200 -0.007 0.000 1.037 14 S HN 0.504 nan 8.310 nan 0.000 0.520 15 P HA 0.216 nan 4.420 nan 0.000 0.266 15 P C 1.196 178.467 177.300 -0.048 0.000 1.193 15 P CA 1.438 64.508 63.100 -0.049 0.000 0.770 15 P CB 0.085 31.755 31.700 -0.050 0.000 0.836 16 G N 0.358 109.124 108.800 -0.057 0.000 2.245 16 G HA2 -0.241 3.719 3.960 0.000 0.000 0.264 16 G HA3 -0.241 3.719 3.960 0.000 0.000 0.264 16 G C 0.443 175.307 174.900 -0.060 0.000 0.985 16 G CA 0.041 45.107 45.100 -0.056 0.000 0.625 16 G HN 0.511 nan 8.290 nan 0.000 0.536 17 E N 0.481 120.645 120.200 -0.060 0.000 2.376 17 E HA 0.524 4.874 4.350 0.000 0.000 0.254 17 E C 0.093 176.644 176.600 -0.082 0.000 1.213 17 E CA 0.274 56.639 56.400 -0.059 0.000 0.945 17 E CB 0.534 30.206 29.700 -0.047 0.000 1.057 17 E HN 0.173 nan 8.360 nan 0.000 0.479 18 T N 0.440 114.947 114.554 -0.079 0.000 2.807 18 T HA 0.446 4.796 4.350 0.000 0.000 0.279 18 T C -0.787 173.855 174.700 -0.098 0.000 0.993 18 T CA -0.511 61.528 62.100 -0.101 0.000 0.970 18 T CB 1.340 70.156 68.868 -0.088 0.000 0.950 18 T HN 0.197 nan 8.240 nan 0.000 0.441 19 V N 3.134 122.970 119.914 -0.130 0.000 2.876 19 V HA 0.816 4.936 4.120 0.000 0.000 0.312 19 V C -1.016 174.989 176.094 -0.148 0.000 1.085 19 V CA -0.285 61.943 62.300 -0.120 0.000 0.945 19 V CB 2.553 34.304 31.823 -0.121 0.000 1.017 19 V HN 0.920 nan 8.190 nan 0.000 0.428 20 T N 7.090 121.576 114.554 -0.113 0.000 2.840 20 T HA 0.636 4.986 4.350 0.000 0.000 0.287 20 T C -1.052 173.596 174.700 -0.087 0.000 0.991 20 T CA -0.232 61.796 62.100 -0.120 0.000 0.964 20 T CB 1.130 69.952 68.868 -0.077 0.000 0.954 20 T HN 0.457 nan 8.240 nan 0.000 0.438 21 L N 3.812 124.960 121.223 -0.126 0.000 2.309 21 L HA 0.629 4.969 4.340 0.000 0.000 0.282 21 L C 1.040 177.995 176.870 0.141 0.000 1.036 21 L CA -0.380 54.462 54.840 0.003 0.000 0.806 21 L CB 1.418 43.474 42.059 -0.005 0.000 1.220 21 L HN 0.773 nan 8.230 nan 0.000 0.429 22 T N -1.487 113.201 114.554 0.223 0.000 2.952 22 T HA 0.631 4.981 4.350 0.000 0.000 0.286 22 T C -0.568 174.323 174.700 0.318 0.000 1.024 22 T CA -0.765 61.493 62.100 0.264 0.000 1.029 22 T CB 1.696 70.650 68.868 0.143 0.000 1.094 22 T HN 0.605 nan 8.240 nan 0.000 0.515 23 c N 2.957 121.711 118.600 0.256 0.000 2.522 23 c HA 0.732 5.302 4.570 0.000 0.000 0.344 23 c C -0.269 173.865 174.090 0.075 0.000 1.104 23 c CA -0.728 55.673 56.329 0.120 0.000 1.317 23 c CB -0.409 42.109 42.510 0.013 0.000 1.896 23 c HN 1.190 nan 8.230 nan 0.000 0.443 24 R N 3.535 124.065 120.500 0.050 0.000 2.711 24 R HA 0.811 5.151 4.340 0.000 0.000 0.284 24 R C -0.539 175.768 176.300 0.011 0.000 0.968 24 R CA -0.271 55.849 56.100 0.033 0.000 0.924 24 R CB 1.619 31.941 30.300 0.038 0.000 1.162 24 R HN 0.538 nan 8.270 nan 0.000 0.465 25 S N 0.594 116.295 115.700 0.001 0.000 2.541 25 S HA 0.124 4.594 4.470 0.000 0.000 0.283 25 S C 0.433 175.030 174.600 -0.005 0.000 1.196 25 S CA -0.633 57.559 58.200 -0.013 0.000 1.062 25 S CB 1.078 64.263 63.200 -0.026 0.000 1.009 25 S HN 0.732 nan 8.310 nan 0.000 0.502 26 S N 2.988 118.685 115.700 -0.006 0.000 2.967 26 S HA 0.351 4.821 4.470 0.000 0.000 0.254 26 S C -0.093 174.504 174.600 -0.005 0.000 1.089 26 S CA -0.491 57.708 58.200 -0.001 0.000 1.183 26 S CB -0.813 62.389 63.200 0.002 0.000 0.848 26 S HN 0.497 nan 8.310 nan 0.000 0.477 27 V N 1.286 121.199 119.914 -0.001 0.000 2.851 27 V HA 0.713 4.833 4.120 0.000 0.000 0.307 27 V C -0.128 175.956 176.094 -0.016 0.000 1.129 27 V CA -0.358 61.937 62.300 -0.009 0.000 0.932 27 V CB 2.256 34.087 31.823 0.013 0.000 1.024 27 V HN 0.654 nan 8.190 nan 0.000 0.426 28 T N -1.009 113.519 114.554 -0.044 0.000 2.883 28 T HA 0.344 4.694 4.350 0.000 0.000 0.296 28 T C 0.965 175.596 174.700 -0.114 0.000 1.117 28 T CA 0.168 62.233 62.100 -0.059 0.000 1.006 28 T CB 1.717 70.548 68.868 -0.061 0.000 1.191 28 T HN 0.497 nan 8.240 nan 0.000 0.508 29 T N 1.863 116.353 114.554 -0.107 0.000 2.714 29 T HA -0.178 4.172 4.350 0.000 0.000 0.268 29 T C 1.962 176.381 174.700 -0.467 0.000 1.036 29 T CA 2.358 64.364 62.100 -0.158 0.000 1.148 29 T CB -0.831 67.994 68.868 -0.073 0.000 0.856 29 T HN 0.889 nan 8.240 nan 0.000 0.462 30 S N 1.290 116.718 115.700 -0.453 0.000 2.595 30 S HA 0.024 4.494 4.470 0.000 0.000 0.235 30 S C 1.544 175.688 174.600 -0.760 0.000 0.974 30 S CA 0.280 58.045 58.200 -0.724 0.000 0.942 30 S CB -0.197 62.863 63.200 -0.234 0.000 0.766 30 S HN 0.393 nan 8.310 nan 0.000 0.536 31 N N 0.666 119.076 118.700 -0.484 0.000 2.373 31 N HA 0.101 4.841 4.740 0.000 0.000 0.181 31 N C -0.613 174.878 175.510 -0.032 0.000 1.082 31 N CA 0.024 52.976 53.050 -0.163 0.000 0.885 31 N CB -0.361 38.073 38.487 -0.088 0.000 0.977 31 N HN 0.382 nan 8.380 nan 0.000 0.462 32 Y N -0.348 120.003 120.300 0.085 0.000 3.225 32 Y HA -0.281 4.269 4.550 0.000 0.000 0.211 32 Y C 0.764 176.695 175.900 0.051 0.000 1.223 32 Y CA -0.272 57.862 58.100 0.057 0.000 1.284 32 Y CB -2.695 35.778 38.460 0.022 0.000 1.367 32 Y HN 0.008 nan 8.280 nan 0.000 0.566 33 A N 0.461 123.353 122.820 0.121 0.000 2.608 33 A HA 0.293 4.614 4.320 0.000 0.000 0.239 33 A C 0.882 178.541 177.584 0.124 0.000 1.018 33 A CA 1.438 53.521 52.037 0.077 0.000 0.766 33 A CB 0.167 19.238 19.000 0.118 0.000 0.928 33 A HN 0.595 nan 8.150 nan 0.000 0.512 34 T N 2.232 116.783 114.554 -0.006 0.000 2.906 34 T HA 0.625 4.975 4.350 0.000 0.000 0.295 34 T C -1.439 173.222 174.700 -0.064 0.000 1.061 34 T CA -0.446 61.708 62.100 0.090 0.000 1.000 34 T CB 0.510 69.420 68.868 0.069 0.000 1.103 34 T HN 0.620 nan 8.240 nan 0.000 0.486 35 W N 2.117 123.512 121.300 0.157 0.000 2.761 35 W HA 0.743 5.403 4.660 0.000 0.000 0.340 35 W C -1.065 175.591 176.519 0.228 0.000 1.072 35 W CA -0.589 56.887 57.345 0.220 0.000 1.215 35 W CB 1.856 31.441 29.460 0.207 0.000 1.420 35 W HN 0.458 nan 8.180 nan 0.000 0.519 36 V N 2.199 122.420 119.914 0.512 0.000 2.789 36 V HA 0.396 4.516 4.120 0.000 0.000 0.311 36 V C -0.639 175.679 176.094 0.372 0.000 1.073 36 V CA -1.205 61.340 62.300 0.408 0.000 0.921 36 V CB 1.830 33.908 31.823 0.425 0.000 1.009 36 V HN 0.520 nan 8.190 nan 0.000 0.426 37 Q N 3.031 122.934 119.800 0.172 0.000 2.293 37 Q HA 0.475 4.816 4.340 0.000 0.000 0.261 37 Q C -0.819 175.113 176.000 -0.113 0.000 0.960 37 Q CA -0.440 55.286 55.803 -0.130 0.000 0.882 37 Q CB 1.863 30.432 28.738 -0.281 0.000 1.275 37 Q HN 0.863 nan 8.270 nan 0.000 0.445 38 E N 4.417 124.480 120.200 -0.229 0.000 2.129 38 E HA 0.265 4.615 4.350 0.000 0.000 0.268 38 E C -1.063 175.308 176.600 -0.382 0.000 0.900 38 E CA -0.602 55.514 56.400 -0.474 0.000 0.755 38 E CB 0.948 30.407 29.700 -0.402 0.000 1.117 38 E HN 0.359 nan 8.360 nan 0.000 0.410 39 K N 3.983 124.162 120.400 -0.369 0.000 2.139 39 K HA 0.445 4.765 4.320 0.000 0.000 0.243 39 K C -2.507 173.954 176.600 -0.230 0.000 0.983 39 K CA -2.252 53.893 56.287 -0.236 0.000 0.890 39 K CB 1.225 33.623 32.500 -0.170 0.000 1.090 39 K HN 0.429 nan 8.250 nan 0.000 0.445 40 P HA -0.063 nan 4.420 nan 0.000 0.264 40 P C -0.846 176.336 177.300 -0.196 0.000 1.179 40 P CA 0.835 63.839 63.100 -0.161 0.000 0.763 40 P CB 0.276 31.906 31.700 -0.117 0.000 0.806 41 D N 1.328 121.555 120.400 -0.288 0.000 3.027 41 D HA -0.137 4.503 4.640 0.000 0.000 0.219 41 D C -0.419 175.705 176.300 -0.293 0.000 1.110 41 D CA 0.547 54.329 54.000 -0.364 0.000 0.841 41 D CB -2.068 38.622 40.800 -0.183 0.000 1.096 41 D HN 0.611 nan 8.370 nan 0.000 0.435 42 H N -2.174 116.844 119.070 -0.086 0.000 2.677 42 H HA -0.204 4.352 4.556 0.000 0.000 0.321 42 H C 0.208 175.499 175.328 -0.063 0.000 1.171 42 H CA 0.879 56.907 56.048 -0.033 0.000 1.139 42 H CB -2.074 27.799 29.762 0.186 0.000 1.515 42 H HN 0.408 nan 8.280 nan 0.000 0.423 43 L N 1.072 122.157 121.223 -0.229 0.000 2.283 43 L HA 0.386 4.726 4.340 0.000 0.000 0.281 43 L C 0.265 176.967 176.870 -0.281 0.000 1.033 43 L CA -0.369 54.399 54.840 -0.120 0.000 0.848 43 L CB 0.358 42.351 42.059 -0.110 0.000 1.226 43 L HN -0.066 nan 8.230 nan 0.000 0.429 44 F N 0.947 120.910 119.950 0.022 0.000 2.458 44 F HA 0.649 5.176 4.527 0.000 0.000 0.330 44 F C 0.612 176.420 175.800 0.012 0.000 1.082 44 F CA -0.662 57.349 58.000 0.018 0.000 0.995 44 F CB 2.136 41.140 39.000 0.006 0.000 1.170 44 F HN 0.181 nan 8.300 nan 0.000 0.478 45 T N 0.939 115.606 114.554 0.187 0.000 3.032 45 T HA 0.573 4.923 4.350 0.000 0.000 0.312 45 T C -0.366 174.402 174.700 0.113 0.000 1.078 45 T CA -0.665 61.499 62.100 0.108 0.000 1.028 45 T CB 0.831 69.718 68.868 0.031 0.000 1.091 45 T HN 0.936 nan 8.240 nan 0.000 0.457 46 G N 3.595 112.458 108.800 0.104 0.000 2.365 46 G HA2 0.484 4.444 3.960 0.000 0.000 0.249 46 G HA3 0.484 4.444 3.960 0.000 0.000 0.249 46 G C 0.569 175.512 174.900 0.072 0.000 1.288 46 G CA -0.361 44.808 45.100 0.115 0.000 0.887 46 G HN 0.772 nan 8.290 nan 0.000 0.524 47 L N 2.104 123.392 121.223 0.109 0.000 2.541 47 L HA 0.373 4.713 4.340 0.000 0.000 0.187 47 L C 0.436 177.350 176.870 0.072 0.000 1.098 47 L CA 0.216 55.068 54.840 0.020 0.000 0.846 47 L CB 0.010 42.056 42.059 -0.021 0.000 1.151 47 L HN 0.312 nan 8.230 nan 0.000 0.492 48 I N -0.360 120.328 120.570 0.196 0.000 2.740 48 I HA 0.582 4.752 4.170 0.000 0.000 0.303 48 I C -0.127 176.126 176.117 0.228 0.000 1.044 48 I CA -0.351 61.075 61.300 0.211 0.000 1.064 48 I CB 1.509 39.677 38.000 0.281 0.000 1.249 48 I HN 0.012 nan 8.210 nan 0.000 0.433 49 G N 1.003 109.904 108.800 0.169 0.000 2.659 49 G HA2 0.532 4.492 3.960 0.000 0.000 0.296 49 G HA3 0.532 4.492 3.960 0.000 0.000 0.296 49 G C 0.176 175.162 174.900 0.143 0.000 1.369 49 G CA -0.206 44.977 45.100 0.139 0.000 0.937 49 G HN 1.037 nan 8.290 nan 0.000 0.485 50 G N -0.048 108.849 108.800 0.162 0.000 2.305 50 G HA2 0.011 3.971 3.960 0.000 0.000 0.287 50 G HA3 0.011 3.971 3.960 0.000 0.000 0.287 50 G C 1.110 176.122 174.900 0.186 0.000 1.036 50 G CA 1.350 46.573 45.100 0.205 0.000 0.887 50 G HN 2.079 nan 8.290 nan 0.000 0.505 51 T N -1.612 113.063 114.554 0.201 0.000 12.655 51 T HA -0.390 3.960 4.350 0.000 0.000 0.417 51 T C 1.508 176.317 174.700 0.182 0.000 1.457 51 T CA 2.487 64.705 62.100 0.197 0.000 2.398 51 T CB -1.295 67.653 68.868 0.133 0.000 2.819 51 T HN 1.784 nan 8.240 nan 0.000 0.750 52 N N 0.994 119.774 118.700 0.132 0.000 2.118 52 N HA 0.150 4.890 4.740 0.000 0.000 0.226 52 N C -0.493 175.065 175.510 0.082 0.000 1.305 52 N CA -0.229 52.878 53.050 0.095 0.000 0.890 52 N CB 0.452 38.982 38.487 0.070 0.000 1.118 52 N HN 0.421 nan 8.380 nan 0.000 0.511 53 K N 1.216 121.671 120.400 0.092 0.000 2.248 53 K HA 0.262 4.582 4.320 0.000 0.000 0.281 53 K C -0.089 176.556 176.600 0.075 0.000 1.054 53 K CA -0.512 55.818 56.287 0.073 0.000 0.903 53 K CB 1.983 34.522 32.500 0.065 0.000 1.077 53 K HN 0.044 nan 8.250 nan 0.000 0.474 54 R N 1.580 122.117 120.500 0.061 0.000 2.539 54 R HA 0.229 4.569 4.340 0.000 0.000 0.275 54 R C -0.419 175.908 176.300 0.045 0.000 1.077 54 R CA -0.177 55.957 56.100 0.057 0.000 1.097 54 R CB 0.786 31.121 30.300 0.058 0.000 1.018 54 R HN 0.728 nan 8.270 nan 0.000 0.483 55 A N 5.444 128.286 122.820 0.036 0.000 2.322 55 A HA 0.407 4.727 4.320 0.000 0.000 0.269 55 A C -2.139 175.457 177.584 0.020 0.000 1.094 55 A CA -1.632 50.422 52.037 0.028 0.000 0.807 55 A CB 0.218 19.235 19.000 0.028 0.000 1.047 55 A HN 0.571 nan 8.150 nan 0.000 0.487 56 P HA 0.166 nan 4.420 nan 0.000 0.264 56 P C 0.850 178.158 177.300 0.014 0.000 1.193 56 P CA 1.633 64.743 63.100 0.017 0.000 0.763 56 P CB 0.679 32.387 31.700 0.013 0.000 0.810 57 G N 1.501 110.312 108.800 0.018 0.000 2.175 57 G HA2 -0.198 3.762 3.960 0.000 0.000 0.244 57 G HA3 -0.198 3.762 3.960 0.000 0.000 0.244 57 G C -0.074 174.839 174.900 0.021 0.000 0.982 57 G CA -0.143 44.968 45.100 0.019 0.000 0.641 57 G HN 0.534 nan 8.290 nan 0.000 0.527 58 V N 3.757 123.682 119.914 0.018 0.000 2.406 58 V HA 0.433 4.553 4.120 0.000 0.000 0.272 58 V C -1.056 175.099 176.094 0.102 0.000 1.043 58 V CA -1.408 60.901 62.300 0.015 0.000 0.915 58 V CB 1.210 33.009 31.823 -0.040 0.000 0.988 58 V HN 0.254 nan 8.190 nan 0.000 0.466 59 P HA 0.035 nan 4.420 nan 0.000 0.266 59 P C 0.589 178.015 177.300 0.210 0.000 1.193 59 P CA -0.042 63.172 63.100 0.190 0.000 0.770 59 P CB 0.870 32.700 31.700 0.216 0.000 0.836 60 A N 3.509 126.396 122.820 0.112 0.000 2.225 60 A HA -0.177 4.144 4.320 0.000 0.000 0.215 60 A C 1.994 179.607 177.584 0.049 0.000 1.164 60 A CA 0.963 53.048 52.037 0.081 0.000 0.710 60 A CB -0.888 18.136 19.000 0.040 0.000 0.780 60 A HN 0.677 nan 8.150 nan 0.000 0.473 61 R N -1.813 118.695 120.500 0.013 0.000 2.285 61 R HA 0.038 4.379 4.340 0.000 0.000 0.213 61 R C -0.584 175.569 176.300 -0.246 0.000 1.068 61 R CA 0.396 56.409 56.100 -0.145 0.000 1.004 61 R CB -0.428 29.728 30.300 -0.240 0.000 0.873 61 R HN 0.341 nan 8.270 nan 0.000 0.467 62 F N 1.756 121.676 119.950 -0.049 0.000 2.404 62 F HA 0.344 4.871 4.527 0.000 0.000 0.339 62 F C 0.330 176.082 175.800 -0.079 0.000 1.105 62 F CA -0.367 57.585 58.000 -0.079 0.000 1.087 62 F CB 1.829 40.804 39.000 -0.042 0.000 1.143 62 F HN 0.071 nan 8.300 nan 0.000 0.491 63 S N 1.162 116.897 115.700 0.058 0.000 2.556 63 S HA 0.901 5.371 4.470 0.000 0.000 0.271 63 S C -0.718 173.844 174.600 -0.063 0.000 1.135 63 S CA -0.877 57.326 58.200 0.005 0.000 0.858 63 S CB 1.633 64.824 63.200 -0.016 0.000 1.114 63 S HN 0.908 nan 8.310 nan 0.000 0.468 64 G N 0.202 108.986 108.800 -0.026 0.000 2.511 64 G HA2 0.848 4.808 3.960 0.000 0.000 0.318 64 G HA3 0.848 4.808 3.960 0.000 0.000 0.318 64 G C -0.629 174.285 174.900 0.025 0.000 1.210 64 G CA -0.404 44.682 45.100 -0.025 0.000 0.969 64 G HN 1.923 nan 8.290 nan 0.000 0.484 65 S N -0.940 114.794 115.700 0.056 0.000 2.688 65 S HA 0.432 4.902 4.470 0.000 0.000 0.266 65 S C -1.594 173.055 174.600 0.081 0.000 1.061 65 S CA -0.903 57.331 58.200 0.058 0.000 0.844 65 S CB 0.603 63.817 63.200 0.024 0.000 1.103 65 S HN 0.653 nan 8.310 nan 0.000 0.471 66 L N 1.206 122.467 121.223 0.062 0.000 2.282 66 L HA 0.635 4.975 4.340 0.000 0.000 0.288 66 L C -0.973 175.924 176.870 0.044 0.000 1.033 66 L CA -0.686 54.191 54.840 0.061 0.000 0.807 66 L CB 1.156 43.242 42.059 0.045 0.000 1.209 66 L HN 0.610 nan 8.230 nan 0.000 0.423 67 I N 3.240 123.839 120.570 0.048 0.000 2.439 67 I HA 0.433 4.604 4.170 0.000 0.000 0.285 67 I C 0.844 176.982 176.117 0.035 0.000 1.021 67 I CA -0.244 61.077 61.300 0.034 0.000 1.091 67 I CB 1.561 39.580 38.000 0.032 0.000 1.242 67 I HN 0.840 nan 8.210 nan 0.000 0.439 68 G N 6.010 114.826 108.800 0.026 0.000 2.583 68 G HA2 -0.274 3.686 3.960 0.000 0.000 0.292 68 G HA3 -0.274 3.686 3.960 0.000 0.000 0.292 68 G C 0.352 175.267 174.900 0.025 0.000 1.203 68 G CA 0.404 45.518 45.100 0.023 0.000 0.987 68 G HN 0.638 nan 8.290 nan 0.000 0.554 69 D N 1.879 122.294 120.400 0.026 0.000 2.340 69 D HA 0.155 4.795 4.640 0.000 0.000 0.217 69 D C 1.393 177.712 176.300 0.032 0.000 1.081 69 D CA 0.462 54.476 54.000 0.023 0.000 0.842 69 D CB 0.392 41.203 40.800 0.018 0.000 0.934 69 D HN 0.361 nan 8.370 nan 0.000 0.511 70 R N 0.198 120.727 120.500 0.048 0.000 2.856 70 R HA 0.717 5.057 4.340 0.000 0.000 0.258 70 R C -0.388 175.972 176.300 0.100 0.000 1.066 70 R CA -0.778 55.364 56.100 0.071 0.000 1.045 70 R CB 1.616 31.967 30.300 0.084 0.000 1.178 70 R HN -0.138 nan 8.270 nan 0.000 0.499 71 A N 0.572 123.481 122.820 0.148 0.000 2.306 71 A HA 0.819 5.139 4.320 0.000 0.000 0.330 71 A C -0.924 176.867 177.584 0.345 0.000 1.146 71 A CA -0.414 51.758 52.037 0.225 0.000 0.827 71 A CB 1.346 20.489 19.000 0.239 0.000 1.178 71 A HN 0.731 nan 8.150 nan 0.000 0.490 72 A N 0.566 123.573 122.820 0.312 0.000 2.539 72 A HA 0.684 5.004 4.320 0.000 0.000 0.296 72 A C -1.527 175.955 177.584 -0.171 0.000 1.073 72 A CA -0.442 51.704 52.037 0.181 0.000 0.700 72 A CB 1.343 20.378 19.000 0.058 0.000 1.296 72 A HN 1.789 nan 8.150 nan 0.000 0.405 73 L N 1.014 121.858 121.223 -0.633 0.000 2.325 73 L HA 0.759 5.099 4.340 0.000 0.000 0.281 73 L C -0.654 175.932 176.870 -0.473 0.000 1.004 73 L CA 0.330 54.619 54.840 -0.919 0.000 0.823 73 L CB 1.872 42.838 42.059 -1.822 0.000 1.236 73 L HN 0.601 nan 8.230 nan 0.000 0.415 74 T N 6.618 120.991 114.554 -0.301 0.000 2.786 74 T HA 0.583 4.933 4.350 0.000 0.000 0.283 74 T C -0.137 174.411 174.700 -0.254 0.000 0.992 74 T CA -0.101 61.861 62.100 -0.231 0.000 0.954 74 T CB 0.766 69.543 68.868 -0.152 0.000 0.934 74 T HN 0.435 nan 8.240 nan 0.000 0.440 75 I N 3.418 123.795 120.570 -0.321 0.000 2.330 75 I HA 0.279 4.449 4.170 0.000 0.000 0.289 75 I C 0.368 176.295 176.117 -0.316 0.000 1.001 75 I CA -0.633 60.392 61.300 -0.458 0.000 1.193 75 I CB 1.256 38.914 38.000 -0.570 0.000 1.345 75 I HN 0.496 nan 8.210 nan 0.000 0.461 76 T N 3.991 118.376 114.554 -0.281 0.000 2.837 76 T HA 0.424 4.774 4.350 0.000 0.000 0.285 76 T C 0.766 175.355 174.700 -0.185 0.000 0.984 76 T CA -0.185 61.803 62.100 -0.186 0.000 1.049 76 T CB 1.435 70.221 68.868 -0.137 0.000 0.947 76 T HN 1.003 nan 8.240 nan 0.000 0.472 77 G N 2.165 110.883 108.800 -0.138 0.000 2.351 77 G HA2 0.017 3.977 3.960 0.000 0.000 0.297 77 G HA3 0.017 3.977 3.960 0.000 0.000 0.297 77 G C 0.262 175.079 174.900 -0.139 0.000 1.054 77 G CA -0.351 44.679 45.100 -0.117 0.000 1.123 77 G HN 1.227 nan 8.290 nan 0.000 0.512 78 A N 0.056 122.788 122.820 -0.146 0.000 2.565 78 A HA 0.484 4.804 4.320 0.000 0.000 0.237 78 A C 0.745 178.271 177.584 -0.096 0.000 1.053 78 A CA 0.824 52.775 52.037 -0.145 0.000 0.755 78 A CB 0.273 19.203 19.000 -0.118 0.000 0.980 78 A HN 0.768 nan 8.150 nan 0.000 0.506 79 Q N 0.465 120.217 119.800 -0.080 0.000 2.351 79 Q HA 0.404 4.744 4.340 0.000 0.000 0.273 79 Q C 1.299 177.282 176.000 -0.028 0.000 1.077 79 Q CA -0.068 55.706 55.803 -0.047 0.000 0.843 79 Q CB 1.442 30.161 28.738 -0.033 0.000 1.367 79 Q HN 0.913 nan 8.270 nan 0.000 0.449 80 T N -1.865 112.668 114.554 -0.035 0.000 2.881 80 T HA -0.151 4.199 4.350 0.000 0.000 0.270 80 T C 1.157 175.848 174.700 -0.015 0.000 1.068 80 T CA 1.474 63.550 62.100 -0.041 0.000 1.131 80 T CB -0.036 68.793 68.868 -0.066 0.000 0.871 80 T HN 0.652 nan 8.240 nan 0.000 0.479 81 E N 1.555 121.757 120.200 0.003 0.000 2.472 81 E HA -0.098 4.252 4.350 0.000 0.000 0.200 81 E C 1.056 177.705 176.600 0.082 0.000 1.046 81 E CA 0.659 57.076 56.400 0.028 0.000 0.871 81 E CB -0.418 29.304 29.700 0.036 0.000 0.806 81 E HN 0.609 nan 8.360 nan 0.000 0.533 82 D N 1.450 121.911 120.400 0.102 0.000 2.349 82 D HA -0.005 4.635 4.640 0.000 0.000 0.215 82 D C -0.198 176.246 176.300 0.240 0.000 1.016 82 D CA 0.167 54.298 54.000 0.217 0.000 0.870 82 D CB 0.085 40.967 40.800 0.137 0.000 0.917 82 D HN 0.340 nan 8.370 nan 0.000 0.524 83 E N 0.815 121.086 120.200 0.118 0.000 2.383 83 E HA 0.303 4.653 4.350 0.000 0.000 0.257 83 E C -0.048 176.593 176.600 0.068 0.000 1.079 83 E CA -0.072 56.387 56.400 0.098 0.000 0.934 83 E CB 0.671 30.380 29.700 0.015 0.000 0.978 83 E HN 0.128 nan 8.360 nan 0.000 0.462 84 A N 3.480 126.357 122.820 0.095 0.000 2.457 84 A HA 0.526 4.846 4.320 0.000 0.000 0.305 84 A C -1.481 176.054 177.584 -0.082 0.000 1.110 84 A CA -0.810 51.173 52.037 -0.089 0.000 0.616 84 A CB 0.852 19.670 19.000 -0.303 0.000 1.371 84 A HN 0.437 nan 8.150 nan 0.000 0.525 85 I N 0.770 121.198 120.570 -0.237 0.000 2.378 85 I HA 0.432 4.602 4.170 0.000 0.000 0.291 85 I C -1.493 174.414 176.117 -0.349 0.000 0.992 85 I CA -0.345 60.835 61.300 -0.199 0.000 1.154 85 I CB 1.357 39.226 38.000 -0.218 0.000 1.315 85 I HN 0.553 nan 8.210 nan 0.000 0.448 86 Y N 5.923 126.172 120.300 -0.085 0.000 2.331 86 Y HA 0.454 5.004 4.550 0.000 0.000 0.338 86 Y C -0.382 175.519 175.900 0.002 0.000 0.976 86 Y CA -0.498 57.667 58.100 0.108 0.000 1.137 86 Y CB 0.959 39.597 38.460 0.297 0.000 1.172 86 Y HN 0.300 nan 8.280 nan 0.000 0.478 87 F N 2.281 122.456 119.950 0.375 0.000 2.422 87 F HA 0.547 5.074 4.527 0.000 0.000 0.333 87 F C 0.140 175.995 175.800 0.091 0.000 1.095 87 F CA -0.929 57.212 58.000 0.236 0.000 1.038 87 F CB 1.213 40.323 39.000 0.184 0.000 1.156 87 F HN 0.462 nan 8.300 nan 0.000 0.483 88 c N 2.937 121.558 118.600 0.034 0.000 2.493 88 c HA 0.967 5.537 4.570 0.000 0.000 0.326 88 c C -0.697 173.278 174.090 -0.192 0.000 1.200 88 c CA -0.276 55.702 56.329 -0.584 0.000 1.739 88 c CB 0.157 42.034 42.510 -1.055 0.000 2.300 88 c HN 0.996 nan 8.230 nan 0.000 0.500 89 A N 5.171 127.782 122.820 -0.347 0.000 2.486 89 A HA 0.841 5.161 4.320 0.000 0.000 0.300 89 A C -1.604 175.814 177.584 -0.277 0.000 1.048 89 A CA -0.489 51.305 52.037 -0.405 0.000 0.696 89 A CB 0.996 19.531 19.000 -0.775 0.000 1.278 89 A HN 0.937 nan 8.150 nan 0.000 0.405 90 L N 1.644 122.727 121.223 -0.233 0.000 2.362 90 L HA 0.489 4.829 4.340 0.000 0.000 0.271 90 L C -0.645 176.171 176.870 -0.091 0.000 1.002 90 L CA -0.536 54.231 54.840 -0.122 0.000 0.818 90 L CB 1.991 43.974 42.059 -0.126 0.000 1.298 90 L HN 0.857 nan 8.230 nan 0.000 0.420 91 W N 3.902 125.124 121.300 -0.130 0.000 2.332 91 W HA 0.216 4.876 4.660 0.000 0.000 0.306 91 W C -0.521 175.939 176.519 -0.099 0.000 1.149 91 W CA -0.306 56.980 57.345 -0.098 0.000 1.271 91 W CB 1.350 30.859 29.460 0.082 0.000 1.243 91 W HN 0.521 nan 8.180 nan 0.000 0.459 92 N N 4.353 122.519 118.700 -0.891 0.000 3.194 92 N HA 0.078 4.818 4.740 0.000 0.000 0.271 92 N C 0.662 175.794 175.510 -0.630 0.000 1.308 92 N CA 0.696 53.384 53.050 -0.603 0.000 1.042 92 N CB 0.532 38.747 38.487 -0.453 0.000 1.310 92 N HN 0.592 nan 8.380 nan 0.000 0.502 93 S N 2.298 117.667 115.700 -0.552 0.000 1.797 93 S HA -0.309 4.161 4.470 0.000 0.000 0.222 93 S C 0.769 175.322 174.600 -0.079 0.000 0.922 93 S CA 2.198 60.312 58.200 -0.143 0.000 1.575 93 S CB -1.285 61.887 63.200 -0.047 0.000 2.104 93 S HN 0.835 nan 8.310 nan 0.000 0.544 94 N N 0.978 119.461 118.700 -0.361 0.000 2.184 94 N HA 0.215 4.955 4.740 0.000 0.000 0.234 94 N C -0.222 175.102 175.510 -0.309 0.000 1.282 94 N CA 0.536 53.529 53.050 -0.096 0.000 0.877 94 N CB -0.008 38.490 38.487 0.019 0.000 1.184 94 N HN 0.988 nan 8.380 nan 0.000 0.510 95 H N -2.601 115.681 119.070 -1.314 0.000 3.037 95 H HA 0.561 5.117 4.556 0.000 0.000 0.336 95 H C -1.959 172.845 175.328 -0.872 0.000 1.323 95 H CA -1.127 54.448 56.048 -0.788 0.000 1.159 95 H CB 0.746 30.309 29.762 -0.331 0.000 1.882 95 H HN -0.040 nan 8.280 nan 0.000 0.535 96 L N 2.308 123.302 121.223 -0.382 0.000 2.309 96 L HA 0.605 4.946 4.340 0.000 0.000 0.282 96 L C -1.182 175.449 176.870 -0.399 0.000 1.036 96 L CA -0.588 54.090 54.840 -0.272 0.000 0.806 96 L CB 1.588 43.637 42.059 -0.017 0.000 1.220 96 L HN 0.635 nan 8.230 nan 0.000 0.429 97 V N 5.234 124.888 119.914 -0.433 0.000 2.444 97 V HA 0.415 4.535 4.120 0.000 0.000 0.294 97 V C -0.318 175.607 176.094 -0.282 0.000 1.022 97 V CA -0.577 61.547 62.300 -0.293 0.000 0.850 97 V CB 1.274 32.947 31.823 -0.249 0.000 0.992 97 V HN 0.491 nan 8.190 nan 0.000 0.426 98 F N 2.185 122.091 119.950 -0.073 0.000 2.370 98 F HA 0.709 5.236 4.527 0.000 0.000 0.324 98 F C 1.210 177.011 175.800 0.002 0.000 1.116 98 F CA 0.336 58.309 58.000 -0.046 0.000 1.123 98 F CB 1.223 40.175 39.000 -0.079 0.000 1.238 98 F HN 0.598 nan 8.300 nan 0.000 0.536 99 G N 0.073 109.054 108.800 0.301 0.000 2.543 99 G HA2 0.409 4.369 3.960 0.000 0.000 0.290 99 G HA3 0.409 4.369 3.960 0.000 0.000 0.290 99 G C 0.883 175.972 174.900 0.316 0.000 1.310 99 G CA -0.326 44.897 45.100 0.205 0.000 1.025 99 G HN 0.879 nan 8.290 nan 0.000 0.502 100 G N -1.628 107.306 108.800 0.223 0.000 2.813 100 G HA2 0.471 4.431 3.960 0.000 0.000 0.209 100 G HA3 0.471 4.431 3.960 0.000 0.000 0.209 100 G C 0.975 176.008 174.900 0.220 0.000 1.150 100 G CA 0.968 46.214 45.100 0.243 0.000 0.785 100 G HN 1.955 nan 8.290 nan 0.000 0.535 101 G N -1.501 107.342 108.800 0.072 0.000 2.705 101 G HA2 0.095 4.055 3.960 0.000 0.000 0.686 101 G HA3 0.095 4.055 3.960 0.000 0.000 0.686 101 G C -0.527 174.280 174.900 -0.155 0.000 1.285 101 G CA -0.349 44.508 45.100 -0.405 0.000 0.800 101 G HN 0.606 nan 8.290 nan 0.000 0.611 102 T N 1.502 116.007 114.554 -0.082 0.000 2.812 102 T HA 0.542 4.892 4.350 0.000 0.000 0.282 102 T C 0.180 174.927 174.700 0.078 0.000 0.990 102 T CA -0.554 61.578 62.100 0.053 0.000 0.960 102 T CB 1.656 70.614 68.868 0.151 0.000 0.948 102 T HN 0.826 nan 8.240 nan 0.000 0.438 103 K N 3.546 123.986 120.400 0.065 0.000 2.284 103 K HA 0.420 4.740 4.320 0.000 0.000 0.287 103 K C -0.905 175.777 176.600 0.137 0.000 1.081 103 K CA -0.707 55.635 56.287 0.092 0.000 0.910 103 K CB -0.016 32.529 32.500 0.075 0.000 1.088 103 K HN 0.395 nan 8.250 nan 0.000 0.478 104 L N 3.683 125.027 121.223 0.201 0.000 2.264 104 L HA 0.428 4.768 4.340 0.000 0.000 0.289 104 L C -0.560 176.405 176.870 0.159 0.000 1.044 104 L CA 0.145 55.091 54.840 0.178 0.000 0.807 104 L CB 0.971 43.166 42.059 0.227 0.000 1.192 104 L HN 0.835 nan 8.230 nan 0.000 0.425 105 E N 4.872 125.155 120.200 0.138 0.000 2.191 105 E HA 0.425 4.775 4.350 0.000 0.000 0.274 105 E C -1.314 175.355 176.600 0.116 0.000 0.948 105 E CA -0.844 55.652 56.400 0.160 0.000 0.802 105 E CB 1.308 31.146 29.700 0.230 0.000 1.137 105 E HN 0.523 nan 8.360 nan 0.000 0.397 106 I N 4.101 124.718 120.570 0.078 0.000 2.355 106 I HA 0.217 4.387 4.170 0.000 0.000 0.288 106 I C 0.236 176.338 176.117 -0.026 0.000 0.999 106 I CA -0.659 60.649 61.300 0.013 0.000 1.163 106 I CB 1.069 39.049 38.000 -0.034 0.000 1.316 106 I HN 0.568 nan 8.210 nan 0.000 0.454 107 K N 6.681 127.096 120.400 0.025 0.000 2.489 107 K HA 0.179 4.499 4.320 0.000 0.000 0.278 107 K C -0.044 176.466 176.600 -0.150 0.000 1.000 107 K CA 0.153 56.460 56.287 0.033 0.000 1.012 107 K CB 0.696 33.250 32.500 0.089 0.000 0.903 107 K HN 0.734 nan 8.250 nan 0.000 0.485 108 R N 0.351 120.656 120.500 -0.325 0.000 2.795 108 R HA 0.343 4.683 4.340 0.000 0.000 0.268 108 R C -1.095 175.127 176.300 -0.131 0.000 1.041 108 R CA -0.873 55.041 56.100 -0.309 0.000 0.927 108 R CB 0.116 30.117 30.300 -0.499 0.000 1.235 108 R HN 0.552 nan 8.270 nan 0.000 0.463 109 T N -1.056 113.466 114.554 -0.052 0.000 2.898 109 T HA 0.327 4.677 4.350 0.000 0.000 0.301 109 T C 0.513 175.311 174.700 0.163 0.000 1.049 109 T CA -0.813 61.322 62.100 0.058 0.000 1.095 109 T CB 0.773 69.663 68.868 0.036 0.000 0.976 109 T HN 0.368 nan 8.240 nan 0.000 0.539 110 V N 1.779 121.813 119.914 0.201 0.000 2.694 110 V HA 0.405 4.525 4.120 0.000 0.000 0.306 110 V C 0.761 176.999 176.094 0.241 0.000 1.054 110 V CA 0.255 62.708 62.300 0.254 0.000 1.161 110 V CB -0.280 31.622 31.823 0.131 0.000 0.916 110 V HN 1.241 nan 8.190 nan 0.000 0.490 111 A N 4.735 127.767 122.820 0.353 0.000 2.411 111 A HA 0.798 5.118 4.320 0.000 0.000 0.285 111 A C 0.039 177.862 177.584 0.400 0.000 1.129 111 A CA -0.135 52.081 52.037 0.297 0.000 0.736 111 A CB 1.026 20.173 19.000 0.244 0.000 1.186 111 A HN 1.339 nan 8.150 nan 0.000 0.445 112 A N 4.469 127.471 122.820 0.303 0.000 2.445 112 A HA 0.664 4.984 4.320 0.000 0.000 0.242 112 A C -2.113 175.587 177.584 0.193 0.000 1.075 112 A CA -0.973 51.249 52.037 0.307 0.000 0.777 112 A CB -0.282 18.825 19.000 0.179 0.000 1.013 112 A HN 0.601 nan 8.150 nan 0.000 0.493 113 P HA 0.246 nan 4.420 nan 0.000 0.279 113 P C -0.687 176.624 177.300 0.018 0.000 1.252 113 P CA -0.319 62.831 63.100 0.084 0.000 0.811 113 P CB 1.125 32.722 31.700 -0.171 0.000 1.035 114 S N 0.600 116.336 115.700 0.060 0.000 2.438 114 S HA 0.335 4.805 4.470 0.000 0.000 0.293 114 S C 0.164 174.570 174.600 -0.323 0.000 1.141 114 S CA -0.596 57.536 58.200 -0.115 0.000 1.080 114 S CB 0.482 63.745 63.200 0.106 0.000 0.978 114 S HN 0.184 nan 8.310 nan 0.000 0.479 115 V N 4.488 124.062 119.914 -0.568 0.000 2.481 115 V HA 0.607 4.728 4.120 0.000 0.000 0.286 115 V C -0.785 174.780 176.094 -0.882 0.000 1.042 115 V CA -0.505 61.498 62.300 -0.495 0.000 0.928 115 V CB 0.524 32.171 31.823 -0.293 0.000 0.986 115 V HN 0.761 nan 8.190 nan 0.000 0.462 116 F N 3.992 123.915 119.950 -0.045 0.000 2.591 116 F HA 0.654 5.182 4.527 0.000 0.000 0.309 116 F C -0.374 175.319 175.800 -0.177 0.000 1.098 116 F CA -0.600 57.303 58.000 -0.161 0.000 0.937 116 F CB 1.912 40.789 39.000 -0.206 0.000 1.250 116 F HN 0.329 nan 8.300 nan 0.000 0.447 117 I N 2.744 123.259 120.570 -0.090 0.000 2.465 117 I HA 0.587 4.757 4.170 0.000 0.000 0.291 117 I C -1.748 174.287 176.117 -0.138 0.000 1.014 117 I CA -0.613 60.730 61.300 0.072 0.000 1.093 117 I CB 1.101 39.264 38.000 0.271 0.000 1.267 117 I HN 0.463 nan 8.210 nan 0.000 0.431 118 F N 8.652 128.746 119.950 0.240 0.000 2.427 118 F HA 0.531 5.058 4.527 0.000 0.000 0.348 118 F C -2.098 173.677 175.800 -0.041 0.000 1.125 118 F CA -2.124 55.916 58.000 0.068 0.000 0.989 118 F CB 1.264 40.297 39.000 0.056 0.000 1.165 118 F HN 0.277 nan 8.300 nan 0.000 0.442 119 P HA 0.174 nan 4.420 nan 0.000 0.274 119 P C -2.638 174.519 177.300 -0.237 0.000 1.237 119 P CA -1.452 61.327 63.100 -0.535 0.000 0.793 119 P CB 0.379 31.454 31.700 -1.041 0.000 0.977 120 P HA 0.021 nan 4.420 nan 0.000 0.271 120 P C 0.080 177.262 177.300 -0.197 0.000 1.218 120 P CA 0.121 63.053 63.100 -0.279 0.000 0.780 120 P CB 0.308 31.713 31.700 -0.492 0.000 0.901 121 S N 0.847 116.464 115.700 -0.139 0.000 2.603 121 S HA 0.117 4.587 4.470 0.000 0.000 0.268 121 S C 0.903 175.453 174.600 -0.084 0.000 1.317 121 S CA -0.545 57.599 58.200 -0.093 0.000 1.012 121 S CB 0.546 63.702 63.200 -0.073 0.000 0.926 121 S HN 0.386 nan 8.310 nan 0.000 0.539 122 D N 0.998 121.368 120.400 -0.051 0.000 2.117 122 D HA -0.143 4.497 4.640 0.000 0.000 0.197 122 D C 1.761 178.041 176.300 -0.034 0.000 0.987 122 D CA 1.637 55.618 54.000 -0.032 0.000 0.829 122 D CB -0.277 40.515 40.800 -0.013 0.000 0.961 122 D HN 0.902 nan 8.370 nan 0.000 0.460 123 E N 1.050 121.228 120.200 -0.037 0.000 2.085 123 E HA -0.248 4.102 4.350 0.000 0.000 0.194 123 E C 2.072 178.646 176.600 -0.043 0.000 0.994 123 E CA 1.310 57.690 56.400 -0.034 0.000 0.801 123 E CB -0.073 29.607 29.700 -0.034 0.000 0.743 123 E HN 0.238 nan 8.360 nan 0.000 0.453 124 Q N 0.099 119.862 119.800 -0.060 0.000 2.119 124 Q HA -0.162 4.178 4.340 0.000 0.000 0.201 124 Q C 2.234 178.191 176.000 -0.070 0.000 0.972 124 Q CA 1.397 57.157 55.803 -0.071 0.000 0.847 124 Q CB -0.094 28.585 28.738 -0.098 0.000 0.903 124 Q HN 0.421 nan 8.270 nan 0.000 0.433 125 L N 0.660 121.839 121.223 -0.072 0.000 2.079 125 L HA -0.213 4.127 4.340 0.000 0.000 0.210 125 L C 2.402 179.259 176.870 -0.022 0.000 1.081 125 L CA 1.433 56.242 54.840 -0.052 0.000 0.752 125 L CB -0.373 41.669 42.059 -0.029 0.000 0.896 125 L HN 0.145 nan 8.230 nan 0.000 0.433 126 K N -0.309 120.080 120.400 -0.019 0.000 2.152 126 K HA -0.112 4.208 4.320 0.000 0.000 0.206 126 K C 1.996 178.589 176.600 -0.012 0.000 1.048 126 K CA 1.549 57.830 56.287 -0.011 0.000 0.933 126 K CB -0.282 32.211 32.500 -0.012 0.000 0.721 126 K HN 0.216 nan 8.250 nan 0.000 0.447 127 S N -0.181 115.506 115.700 -0.021 0.000 2.603 127 S HA 0.036 4.506 4.470 0.000 0.000 0.229 127 S C 1.352 175.942 174.600 -0.016 0.000 0.972 127 S CA 0.736 58.924 58.200 -0.020 0.000 0.935 127 S CB 0.186 63.370 63.200 -0.027 0.000 0.769 127 S HN 0.638 nan 8.310 nan 0.000 0.536 128 G N 0.852 109.643 108.800 -0.013 0.000 2.199 128 G HA2 -0.237 3.723 3.960 0.000 0.000 0.254 128 G HA3 -0.237 3.723 3.960 0.000 0.000 0.254 128 G C 0.184 175.078 174.900 -0.011 0.000 0.982 128 G CA 0.368 45.465 45.100 -0.005 0.000 0.632 128 G HN 0.519 nan 8.290 nan 0.000 0.529 129 T N 0.166 114.701 114.554 -0.033 0.000 2.932 129 T HA 0.801 5.151 4.350 0.000 0.000 0.289 129 T C -0.182 174.457 174.700 -0.102 0.000 1.039 129 T CA 0.301 62.371 62.100 -0.050 0.000 1.024 129 T CB 2.129 70.967 68.868 -0.049 0.000 1.090 129 T HN 1.506 nan 8.240 nan 0.000 0.496 130 A N 1.433 124.168 122.820 -0.142 0.000 2.353 130 A HA 0.706 5.026 4.320 0.000 0.000 0.299 130 A C -0.349 177.079 177.584 -0.260 0.000 1.089 130 A CA -0.675 51.189 52.037 -0.289 0.000 0.736 130 A CB 1.130 19.840 19.000 -0.483 0.000 1.195 130 A HN 0.615 nan 8.150 nan 0.000 0.447 131 S N 1.210 116.764 115.700 -0.244 0.000 2.456 131 S HA 0.525 4.995 4.470 0.000 0.000 0.316 131 S C -0.311 174.181 174.600 -0.181 0.000 1.089 131 S CA -0.411 57.678 58.200 -0.184 0.000 1.101 131 S CB 1.199 64.328 63.200 -0.118 0.000 0.995 131 S HN 0.607 nan 8.310 nan 0.000 0.468 132 V N 4.638 124.436 119.914 -0.194 0.000 2.370 132 V HA 0.458 4.578 4.120 0.000 0.000 0.279 132 V C -0.141 175.997 176.094 0.072 0.000 1.029 132 V CA -0.642 61.608 62.300 -0.084 0.000 0.870 132 V CB 1.321 33.000 31.823 -0.239 0.000 0.984 132 V HN 0.633 nan 8.190 nan 0.000 0.451 133 V N 3.860 123.963 119.914 0.317 0.000 2.513 133 V HA 0.455 4.575 4.120 0.000 0.000 0.299 133 V C -0.122 176.376 176.094 0.673 0.000 1.035 133 V CA -0.509 62.061 62.300 0.450 0.000 0.889 133 V CB 1.798 33.799 31.823 0.297 0.000 0.988 133 V HN 0.990 nan 8.190 nan 0.000 0.440 134 c N 6.618 125.594 118.600 0.628 0.000 2.369 134 c HA 0.784 5.354 4.570 0.000 0.000 0.322 134 c C -0.623 173.663 174.090 0.327 0.000 1.258 134 c CA -0.581 55.986 56.329 0.397 0.000 1.487 134 c CB 0.438 42.969 42.510 0.034 0.000 2.165 134 c HN 0.867 nan 8.230 nan 0.000 0.483 135 L N 6.890 128.337 121.223 0.373 0.000 2.313 135 L HA 0.764 5.104 4.340 0.000 0.000 0.283 135 L C -1.282 175.792 176.870 0.341 0.000 1.013 135 L CA -0.108 54.965 54.840 0.389 0.000 0.816 135 L CB 1.249 43.622 42.059 0.523 0.000 1.236 135 L HN 0.573 nan 8.230 nan 0.000 0.419 136 L N 5.488 126.867 121.223 0.259 0.000 2.280 136 L HA 0.535 4.875 4.340 0.000 0.000 0.287 136 L C -0.262 176.853 176.870 0.409 0.000 1.023 136 L CA 0.032 54.995 54.840 0.205 0.000 0.819 136 L CB 0.943 42.992 42.059 -0.017 0.000 1.212 136 L HN 0.620 nan 8.230 nan 0.000 0.420 137 N N 2.412 121.362 118.700 0.415 0.000 2.399 137 N HA 0.288 5.028 4.740 0.000 0.000 0.295 137 N C -0.608 175.094 175.510 0.321 0.000 1.048 137 N CA -0.593 52.681 53.050 0.374 0.000 0.886 137 N CB 0.909 39.634 38.487 0.396 0.000 1.185 137 N HN 0.509 nan 8.380 nan 0.000 0.487 138 N N 1.067 119.865 118.700 0.163 0.000 2.652 138 N HA -0.243 4.497 4.740 0.000 0.000 0.281 138 N C -1.164 174.419 175.510 0.122 0.000 1.084 138 N CA 0.687 53.767 53.050 0.049 0.000 0.775 138 N CB -1.360 37.165 38.487 0.064 0.000 0.923 138 N HN 0.409 nan 8.380 nan 0.000 0.558 139 F N -1.235 118.771 119.950 0.093 0.000 2.654 139 F HA 0.875 5.402 4.527 0.000 0.000 0.334 139 F C -0.445 175.511 175.800 0.260 0.000 1.078 139 F CA -1.515 56.531 58.000 0.076 0.000 0.986 139 F CB 1.344 40.217 39.000 -0.210 0.000 1.362 139 F HN 0.062 nan 8.300 nan 0.000 0.498 140 Y N 1.400 121.957 120.300 0.428 0.000 2.474 140 Y HA 0.431 4.981 4.550 0.000 0.000 0.326 140 Y C -2.926 173.294 175.900 0.534 0.000 1.160 140 Y CA -2.009 56.344 58.100 0.422 0.000 1.056 140 Y CB 2.206 40.788 38.460 0.203 0.000 1.330 140 Y HN 0.556 nan 8.280 nan 0.000 0.447 141 P HA 0.080 nan 4.420 nan 0.000 0.282 141 P C 0.119 177.415 177.300 -0.007 0.000 1.286 141 P CA 0.109 62.745 63.100 -0.773 0.000 0.777 141 P CB 0.983 32.392 31.700 -0.486 0.000 1.184 142 R N -0.027 120.361 120.500 -0.186 0.000 2.115 142 R HA -0.049 4.291 4.340 0.000 0.000 0.226 142 R C 0.523 176.863 176.300 0.066 0.000 1.100 142 R CA 0.634 56.619 56.100 -0.191 0.000 0.980 142 R CB -0.224 29.594 30.300 -0.804 0.000 0.875 142 R HN 0.497 nan 8.270 nan 0.000 0.445 143 E N 1.455 121.662 120.200 0.012 0.000 2.491 143 E HA 0.141 4.492 4.350 0.000 0.000 0.250 143 E C -1.030 175.621 176.600 0.084 0.000 1.061 143 E CA 0.399 56.813 56.400 0.023 0.000 0.942 143 E CB 0.784 30.480 29.700 -0.008 0.000 0.957 143 E HN 0.313 nan 8.360 nan 0.000 0.480 144 A N 3.844 126.648 122.820 -0.027 0.000 2.488 144 A HA 0.457 4.777 4.320 0.000 0.000 0.298 144 A C -0.786 176.727 177.584 -0.120 0.000 1.044 144 A CA -0.955 51.001 52.037 -0.136 0.000 0.693 144 A CB 1.535 20.223 19.000 -0.520 0.000 1.272 144 A HN 0.499 nan 8.150 nan 0.000 0.402 145 K N 2.201 122.536 120.400 -0.107 0.000 2.265 145 K HA 0.635 4.955 4.320 0.000 0.000 0.267 145 K C -1.488 175.036 176.600 -0.127 0.000 0.994 145 K CA -0.363 55.870 56.287 -0.091 0.000 0.860 145 K CB 1.333 33.794 32.500 -0.065 0.000 1.099 145 K HN 0.453 nan 8.250 nan 0.000 0.448 146 V N 5.072 124.910 119.914 -0.126 0.000 2.378 146 V HA 0.274 4.394 4.120 0.000 0.000 0.288 146 V C -0.598 175.383 176.094 -0.187 0.000 1.016 146 V CA -0.774 61.409 62.300 -0.195 0.000 0.840 146 V CB 1.397 33.096 31.823 -0.207 0.000 0.994 146 V HN 0.797 nan 8.190 nan 0.000 0.431 147 Q N 3.271 122.936 119.800 -0.226 0.000 2.316 147 Q HA 0.436 4.776 4.340 0.000 0.000 0.264 147 Q C -1.427 174.445 176.000 -0.213 0.000 0.987 147 Q CA -0.477 55.240 55.803 -0.142 0.000 0.852 147 Q CB 2.649 31.341 28.738 -0.077 0.000 1.287 147 Q HN 0.712 nan 8.270 nan 0.000 0.448 148 W N 2.057 123.356 121.300 -0.001 0.000 2.438 148 W HA 0.392 5.052 4.660 0.000 0.000 0.324 148 W C -0.045 176.455 176.519 -0.031 0.000 1.119 148 W CA -0.382 56.965 57.345 0.005 0.000 1.221 148 W CB 1.187 30.669 29.460 0.038 0.000 1.253 148 W HN 0.233 nan 8.180 nan 0.000 0.555 149 K N 2.434 122.968 120.400 0.223 0.000 2.541 149 K HA 0.456 4.776 4.320 0.000 0.000 0.250 149 K C -1.438 175.132 176.600 -0.049 0.000 0.950 149 K CA -0.856 55.458 56.287 0.044 0.000 0.805 149 K CB 2.171 34.656 32.500 -0.026 0.000 1.166 149 K HN 0.132 nan 8.250 nan 0.000 0.430 150 V N 3.583 123.385 119.914 -0.186 0.000 2.311 150 V HA 0.119 4.239 4.120 0.000 0.000 0.275 150 V C -0.227 175.574 176.094 -0.489 0.000 1.022 150 V CA -0.628 61.378 62.300 -0.490 0.000 0.830 150 V CB 0.835 32.321 31.823 -0.562 0.000 1.012 150 V HN 0.878 nan 8.190 nan 0.000 0.452 151 D N 4.300 124.449 120.400 -0.419 0.000 2.705 151 D HA -0.215 4.425 4.640 0.000 0.000 0.240 151 D C 0.741 176.931 176.300 -0.182 0.000 1.137 151 D CA 1.145 54.988 54.000 -0.262 0.000 0.677 151 D CB -0.936 39.734 40.800 -0.216 0.000 1.049 151 D HN 1.028 nan 8.370 nan 0.000 0.427 152 N N -2.544 116.063 118.700 -0.155 0.000 2.753 152 N HA -0.240 4.500 4.740 0.000 0.000 0.251 152 N C -0.114 175.340 175.510 -0.094 0.000 1.097 152 N CA 1.191 54.178 53.050 -0.104 0.000 0.786 152 N CB -0.781 37.659 38.487 -0.079 0.000 1.137 152 N HN 0.563 nan 8.380 nan 0.000 0.566 153 A N 0.462 123.207 122.820 -0.125 0.000 2.273 153 A HA 0.597 4.917 4.320 0.000 0.000 0.320 153 A C 0.082 177.628 177.584 -0.063 0.000 1.358 153 A CA -0.562 51.416 52.037 -0.098 0.000 0.910 153 A CB 0.483 19.401 19.000 -0.138 0.000 1.159 153 A HN 0.302 nan 8.150 nan 0.000 0.526 154 L N 2.924 124.130 121.223 -0.028 0.000 2.562 154 L HA 0.098 4.438 4.340 0.000 0.000 0.271 154 L C 0.417 177.303 176.870 0.026 0.000 1.167 154 L CA 0.652 55.496 54.840 0.007 0.000 0.917 154 L CB 0.138 42.199 42.059 0.004 0.000 1.187 154 L HN 0.688 nan 8.230 nan 0.000 0.482 155 Q N 3.338 123.181 119.800 0.072 0.000 2.396 155 Q HA 0.579 4.920 4.340 0.000 0.000 0.221 155 Q C -0.405 175.645 176.000 0.083 0.000 1.025 155 Q CA 0.021 55.869 55.803 0.076 0.000 0.946 155 Q CB 1.386 30.194 28.738 0.116 0.000 1.224 155 Q HN 0.841 nan 8.270 nan 0.000 0.539 156 S N -2.991 112.748 115.700 0.065 0.000 2.560 156 S HA 0.524 4.994 4.470 0.000 0.000 0.283 156 S C 0.274 174.903 174.600 0.047 0.000 1.141 156 S CA -0.255 57.982 58.200 0.061 0.000 0.902 156 S CB 1.207 64.433 63.200 0.044 0.000 1.104 156 S HN 0.998 nan 8.310 nan 0.000 0.454 157 G N 2.184 111.014 108.800 0.050 0.000 2.184 157 G HA2 -0.303 3.657 3.960 0.000 0.000 0.264 157 G HA3 -0.303 3.657 3.960 0.000 0.000 0.264 157 G C 0.186 175.103 174.900 0.030 0.000 0.975 157 G CA 0.479 45.601 45.100 0.038 0.000 0.642 157 G HN 1.622 nan 8.290 nan 0.000 0.536 158 N N -0.384 118.332 118.700 0.026 0.000 2.433 158 N HA 0.359 5.099 4.740 0.000 0.000 0.270 158 N C -0.078 175.414 175.510 -0.030 0.000 1.354 158 N CA 0.601 53.650 53.050 -0.003 0.000 0.889 158 N CB 0.360 38.839 38.487 -0.014 0.000 1.285 158 N HN 1.017 nan 8.380 nan 0.000 0.503 159 S N -0.890 114.824 115.700 0.022 0.000 2.536 159 S HA 0.526 4.996 4.470 0.000 0.000 0.271 159 S C -1.165 173.492 174.600 0.094 0.000 1.134 159 S CA -0.687 57.543 58.200 0.050 0.000 0.897 159 S CB 2.479 65.774 63.200 0.158 0.000 1.094 159 S HN 0.157 nan 8.310 nan 0.000 0.473 160 Q N 1.025 120.883 119.800 0.097 0.000 2.394 160 Q HA 0.553 4.893 4.340 0.000 0.000 0.273 160 Q C -1.058 175.016 176.000 0.123 0.000 1.089 160 Q CA -0.773 55.086 55.803 0.093 0.000 0.812 160 Q CB 2.511 31.286 28.738 0.061 0.000 1.353 160 Q HN 0.871 nan 8.270 nan 0.000 0.438 161 E N 0.002 120.268 120.200 0.111 0.000 2.336 161 E HA 0.769 5.119 4.350 0.000 0.000 0.267 161 E C -1.133 175.524 176.600 0.095 0.000 0.906 161 E CA -0.917 55.554 56.400 0.119 0.000 0.781 161 E CB 2.155 31.927 29.700 0.121 0.000 1.261 161 E HN 0.239 nan 8.360 nan 0.000 0.436 162 S N 0.474 116.236 115.700 0.102 0.000 2.536 162 S HA 0.523 4.993 4.470 0.000 0.000 0.287 162 S C -1.547 173.117 174.600 0.105 0.000 1.101 162 S CA -0.757 57.496 58.200 0.089 0.000 0.950 162 S CB 2.062 65.308 63.200 0.077 0.000 1.056 162 S HN 0.429 nan 8.310 nan 0.000 0.481 163 V N 3.399 123.370 119.914 0.096 0.000 2.735 163 V HA 0.748 4.868 4.120 0.000 0.000 0.310 163 V C 0.113 176.270 176.094 0.105 0.000 1.061 163 V CA -0.430 61.939 62.300 0.115 0.000 0.913 163 V CB 2.090 33.970 31.823 0.096 0.000 1.005 163 V HN 1.074 nan 8.190 nan 0.000 0.428 164 T N 2.993 117.615 114.554 0.113 0.000 2.788 164 T HA 0.523 4.873 4.350 0.000 0.000 0.280 164 T C -0.094 174.686 174.700 0.133 0.000 0.984 164 T CA -0.649 61.502 62.100 0.084 0.000 0.972 164 T CB 0.839 69.731 68.868 0.040 0.000 1.039 164 T HN 0.666 nan 8.240 nan 0.000 0.530 165 E N 0.693 120.932 120.200 0.065 0.000 2.373 165 E HA 0.107 4.457 4.350 0.000 0.000 0.263 165 E C 0.114 176.686 176.600 -0.047 0.000 1.073 165 E CA -0.394 56.044 56.400 0.064 0.000 0.894 165 E CB 0.454 30.153 29.700 -0.002 0.000 1.008 165 E HN 0.743 nan 8.360 nan 0.000 0.420 166 Q N 1.587 121.297 119.800 -0.149 0.000 2.262 166 Q HA -0.111 4.229 4.340 0.000 0.000 0.298 166 Q C -0.575 175.252 176.000 -0.288 0.000 1.083 166 Q CA 0.250 55.737 55.803 -0.526 0.000 0.962 166 Q CB 0.232 28.707 28.738 -0.440 0.000 1.104 166 Q HN 0.337 nan 8.270 nan 0.000 0.376 167 D N 2.018 122.243 120.400 -0.293 0.000 2.493 167 D HA -0.078 4.562 4.640 0.000 0.000 0.240 167 D C 0.895 177.102 176.300 -0.155 0.000 1.142 167 D CA 0.538 54.430 54.000 -0.180 0.000 0.872 167 D CB 0.883 41.586 40.800 -0.162 0.000 1.173 167 D HN 0.568 nan 8.370 nan 0.000 0.467 168 S N 3.393 119.027 115.700 -0.110 0.000 2.399 168 S HA -0.160 4.310 4.470 0.000 0.000 0.231 168 S C 1.650 176.201 174.600 -0.081 0.000 1.022 168 S CA 0.953 59.102 58.200 -0.086 0.000 0.983 168 S CB -0.069 63.092 63.200 -0.065 0.000 0.803 168 S HN 0.391 nan 8.310 nan 0.000 0.480 169 K N 1.281 121.633 120.400 -0.080 0.000 1.997 169 K HA -0.032 4.288 4.320 0.000 0.000 0.212 169 K C 1.646 178.195 176.600 -0.084 0.000 1.033 169 K CA 1.774 58.020 56.287 -0.069 0.000 0.950 169 K CB -0.959 31.508 32.500 -0.055 0.000 0.751 169 K HN 0.628 nan 8.250 nan 0.000 0.444 170 D N -0.388 119.957 120.400 -0.092 0.000 2.349 170 D HA 0.013 4.653 4.640 0.000 0.000 0.224 170 D C -0.027 176.178 176.300 -0.158 0.000 1.029 170 D CA 0.171 54.110 54.000 -0.102 0.000 0.879 170 D CB 0.155 40.911 40.800 -0.073 0.000 0.906 170 D HN -0.015 nan 8.370 nan 0.000 0.528 171 S N -1.044 114.540 115.700 -0.193 0.000 3.521 171 S HA -0.201 4.269 4.470 0.000 0.000 0.328 171 S C 0.537 174.926 174.600 -0.350 0.000 1.165 171 S CA 1.041 59.073 58.200 -0.279 0.000 0.941 171 S CB -2.471 60.542 63.200 -0.311 0.000 0.951 171 S HN 0.838 nan 8.310 nan 0.000 0.539 172 T N -1.580 112.794 114.554 -0.299 0.000 2.923 172 T HA 0.774 5.124 4.350 0.000 0.000 0.281 172 T C -0.357 174.028 174.700 -0.525 0.000 0.995 172 T CA -0.644 61.282 62.100 -0.289 0.000 0.985 172 T CB 1.071 69.854 68.868 -0.142 0.000 1.114 172 T HN 0.135 nan 8.240 nan 0.000 0.548 173 Y N -0.732 119.305 120.300 -0.438 0.000 2.549 173 Y HA 0.663 5.213 4.550 0.000 0.000 0.339 173 Y C 0.344 175.793 175.900 -0.752 0.000 1.053 173 Y CA -0.909 56.844 58.100 -0.578 0.000 1.105 173 Y CB 2.593 40.613 38.460 -0.733 0.000 1.258 173 Y HN 0.737 nan 8.280 nan 0.000 0.478 174 S N 2.226 117.831 115.700 -0.158 0.000 2.571 174 S HA 0.668 5.138 4.470 0.000 0.000 0.284 174 S C -1.576 173.155 174.600 0.218 0.000 1.128 174 S CA -0.696 57.539 58.200 0.059 0.000 0.970 174 S CB 1.373 64.614 63.200 0.068 0.000 1.039 174 S HN 0.583 nan 8.310 nan 0.000 0.485 175 L N 2.733 124.198 121.223 0.404 0.000 2.350 175 L HA 0.893 5.233 4.340 0.000 0.000 0.260 175 L C -0.926 176.083 176.870 0.232 0.000 1.015 175 L CA -0.339 54.682 54.840 0.302 0.000 0.821 175 L CB 2.052 44.322 42.059 0.351 0.000 1.370 175 L HN 0.772 nan 8.230 nan 0.000 0.416 176 S N 1.253 117.063 115.700 0.184 0.000 2.547 176 S HA 0.641 5.111 4.470 0.000 0.000 0.281 176 S C -0.997 173.719 174.600 0.193 0.000 1.118 176 S CA -0.605 57.709 58.200 0.190 0.000 0.947 176 S CB 1.780 65.077 63.200 0.162 0.000 1.053 176 S HN 0.649 nan 8.310 nan 0.000 0.482 177 S N 1.694 117.546 115.700 0.254 0.000 2.502 177 S HA 0.714 5.184 4.470 0.000 0.000 0.304 177 S C -0.924 173.956 174.600 0.468 0.000 1.097 177 S CA -0.375 58.029 58.200 0.340 0.000 1.045 177 S CB 1.119 64.529 63.200 0.351 0.000 1.019 177 S HN 0.812 nan 8.310 nan 0.000 0.481 178 T N 5.248 119.989 114.554 0.311 0.000 2.786 178 T HA 0.422 4.772 4.350 0.000 0.000 0.283 178 T C -0.815 173.865 174.700 -0.034 0.000 0.992 178 T CA -0.396 61.801 62.100 0.162 0.000 0.954 178 T CB 0.968 69.883 68.868 0.078 0.000 0.934 178 T HN 0.553 nan 8.240 nan 0.000 0.440 179 L N 4.283 125.279 121.223 -0.379 0.000 2.264 179 L HA 0.567 4.907 4.340 0.000 0.000 0.289 179 L C -0.218 176.450 176.870 -0.337 0.000 1.044 179 L CA 0.250 54.717 54.840 -0.621 0.000 0.807 179 L CB 0.887 42.081 42.059 -1.443 0.000 1.192 179 L HN 0.585 nan 8.230 nan 0.000 0.425 180 T N 6.576 121.011 114.554 -0.197 0.000 2.779 180 T HA 0.670 5.020 4.350 0.000 0.000 0.280 180 T C -0.381 174.270 174.700 -0.080 0.000 0.987 180 T CA -0.379 61.646 62.100 -0.126 0.000 0.966 180 T CB 0.829 69.651 68.868 -0.077 0.000 0.933 180 T HN 0.443 nan 8.240 nan 0.000 0.442 181 L N 1.899 123.085 121.223 -0.062 0.000 2.350 181 L HA 0.643 4.983 4.340 0.000 0.000 0.260 181 L C 0.568 177.448 176.870 0.016 0.000 1.015 181 L CA -1.274 53.573 54.840 0.012 0.000 0.821 181 L CB 2.197 44.313 42.059 0.095 0.000 1.370 181 L HN 0.696 nan 8.230 nan 0.000 0.416 182 S N -0.374 115.354 115.700 0.047 0.000 2.585 182 S HA 0.116 4.586 4.470 0.000 0.000 0.273 182 S C 0.844 175.489 174.600 0.075 0.000 1.339 182 S CA -0.429 57.795 58.200 0.040 0.000 1.028 182 S CB 1.334 64.559 63.200 0.041 0.000 0.906 182 S HN 0.770 nan 8.310 nan 0.000 0.528 183 K N 1.870 122.304 120.400 0.056 0.000 2.113 183 K HA -0.195 4.125 4.320 0.000 0.000 0.208 183 K C 2.078 178.759 176.600 0.135 0.000 1.047 183 K CA 1.532 57.878 56.287 0.098 0.000 0.928 183 K CB -0.901 31.635 32.500 0.060 0.000 0.716 183 K HN 0.775 nan 8.250 nan 0.000 0.446 184 A N 1.715 124.586 122.820 0.085 0.000 1.842 184 A HA -0.248 4.072 4.320 0.000 0.000 0.217 184 A C 1.733 179.359 177.584 0.070 0.000 1.206 184 A CA 2.280 54.354 52.037 0.062 0.000 0.630 184 A CB -1.093 17.929 19.000 0.038 0.000 0.839 184 A HN 0.508 nan 8.150 nan 0.000 0.447 185 D N -1.838 118.619 120.400 0.095 0.000 2.133 185 D HA -0.197 4.443 4.640 0.000 0.000 0.195 185 D C 1.685 178.114 176.300 0.214 0.000 0.997 185 D CA 1.735 55.810 54.000 0.126 0.000 0.840 185 D CB -0.479 40.424 40.800 0.171 0.000 0.947 185 D HN 0.593 nan 8.370 nan 0.000 0.452 186 Y N 1.735 122.115 120.300 0.134 0.000 2.207 186 Y HA -0.200 4.350 4.550 0.000 0.000 0.287 186 Y C 1.765 177.778 175.900 0.188 0.000 1.156 186 Y CA 1.422 59.625 58.100 0.172 0.000 1.182 186 Y CB 0.031 38.497 38.460 0.011 0.000 0.979 186 Y HN -0.055 nan 8.280 nan 0.000 0.521 187 E N -0.010 120.193 120.200 0.005 0.000 2.427 187 E HA -0.093 4.257 4.350 0.000 0.000 0.196 187 E C 1.455 177.987 176.600 -0.114 0.000 1.028 187 E CA 0.553 56.903 56.400 -0.083 0.000 0.864 187 E CB -0.054 29.652 29.700 0.010 0.000 0.813 187 E HN 0.539 nan 8.360 nan 0.000 0.514 188 K N 0.582 120.885 120.400 -0.162 0.000 2.444 188 K HA 0.058 4.378 4.320 0.000 0.000 0.193 188 K C 0.326 176.563 176.600 -0.606 0.000 1.024 188 K CA 0.371 56.443 56.287 -0.358 0.000 1.077 188 K CB 0.369 32.611 32.500 -0.430 0.000 0.833 188 K HN 0.167 nan 8.250 nan 0.000 0.517 189 H N -0.772 118.277 119.070 -0.035 0.000 2.946 189 H HA 0.245 4.801 4.556 0.000 0.000 0.365 189 H C 0.466 175.742 175.328 -0.086 0.000 1.197 189 H CA -0.614 55.372 56.048 -0.103 0.000 1.131 189 H CB 2.432 32.061 29.762 -0.221 0.000 1.849 189 H HN -0.236 nan 8.280 nan 0.000 0.555 190 K N 0.560 120.954 120.400 -0.011 0.000 2.313 190 K HA 0.201 4.521 4.320 0.000 0.000 0.215 190 K C -0.106 176.458 176.600 -0.059 0.000 1.109 190 K CA 0.307 56.595 56.287 0.003 0.000 0.895 190 K CB 0.654 33.152 32.500 -0.003 0.000 1.234 190 K HN 0.179 nan 8.250 nan 0.000 0.463 191 V N 2.970 122.756 119.914 -0.214 0.000 2.455 191 V HA 0.111 4.231 4.120 0.000 0.000 0.273 191 V C -1.060 174.711 176.094 -0.539 0.000 1.045 191 V CA -0.054 62.089 62.300 -0.263 0.000 0.976 191 V CB 0.211 31.922 31.823 -0.188 0.000 0.993 191 V HN 0.169 nan 8.190 nan 0.000 0.475 192 Y N 3.547 123.577 120.300 -0.449 0.000 2.338 192 Y HA 0.698 5.248 4.550 0.000 0.000 0.328 192 Y C 0.328 176.019 175.900 -0.349 0.000 0.965 192 Y CA -0.347 57.475 58.100 -0.464 0.000 1.208 192 Y CB 1.799 39.752 38.460 -0.845 0.000 1.132 192 Y HN 0.702 nan 8.280 nan 0.000 0.469 193 A N 1.883 124.713 122.820 0.017 0.000 2.401 193 A HA 0.704 5.024 4.320 0.000 0.000 0.310 193 A C -1.391 176.183 177.584 -0.017 0.000 1.075 193 A CA -0.724 51.316 52.037 0.005 0.000 0.746 193 A CB 1.183 20.145 19.000 -0.064 0.000 1.277 193 A HN 0.795 nan 8.150 nan 0.000 0.425 194 c N 1.684 120.160 118.600 -0.206 0.000 2.301 194 c HA 0.664 5.234 4.570 0.000 0.000 0.323 194 c C -0.178 173.706 174.090 -0.343 0.000 1.265 194 c CA -0.358 55.644 56.329 -0.546 0.000 1.503 194 c CB -0.370 41.749 42.510 -0.652 0.000 2.195 194 c HN 0.887 nan 8.230 nan 0.000 0.477 195 E N 4.613 124.619 120.200 -0.322 0.000 2.133 195 E HA 0.570 4.920 4.350 0.000 0.000 0.274 195 E C -1.246 175.221 176.600 -0.222 0.000 0.930 195 E CA -0.305 55.967 56.400 -0.215 0.000 0.770 195 E CB 1.389 31.000 29.700 -0.149 0.000 1.104 195 E HN 0.636 nan 8.360 nan 0.000 0.403 196 V N 3.967 123.766 119.914 -0.192 0.000 2.459 196 V HA 0.359 4.479 4.120 0.000 0.000 0.295 196 V C -0.164 175.851 176.094 -0.131 0.000 1.029 196 V CA -0.564 61.625 62.300 -0.185 0.000 0.874 196 V CB 1.920 33.619 31.823 -0.208 0.000 0.985 196 V HN 0.713 nan 8.190 nan 0.000 0.438 197 T N 4.735 119.221 114.554 -0.114 0.000 2.812 197 T HA 0.558 4.908 4.350 0.000 0.000 0.282 197 T C -0.840 173.848 174.700 -0.020 0.000 0.990 197 T CA -0.351 61.708 62.100 -0.068 0.000 0.960 197 T CB 0.601 69.429 68.868 -0.066 0.000 0.948 197 T HN 0.829 nan 8.240 nan 0.000 0.438 198 H N 1.667 120.659 119.070 -0.131 0.000 3.064 198 H HA 0.189 4.745 4.556 0.000 0.000 0.352 198 H C 0.643 175.928 175.328 -0.071 0.000 1.260 198 H CA -0.508 55.464 56.048 -0.127 0.000 1.160 198 H CB 2.023 31.675 29.762 -0.183 0.000 1.879 198 H HN 0.672 nan 8.280 nan 0.000 0.544 199 Q N 2.431 121.804 119.800 -0.711 0.000 2.152 199 Q HA -0.099 4.241 4.340 0.000 0.000 0.206 199 Q C 1.395 177.178 176.000 -0.362 0.000 0.985 199 Q CA 2.167 57.677 55.803 -0.488 0.000 0.863 199 Q CB -0.322 28.143 28.738 -0.455 0.000 0.904 199 Q HN 0.793 nan 8.270 nan 0.000 0.422 200 G N -0.009 108.524 108.800 -0.445 0.000 2.848 200 G HA2 0.144 4.104 3.960 0.000 0.000 0.208 200 G HA3 0.144 4.104 3.960 0.000 0.000 0.208 200 G C 0.037 174.944 174.900 0.013 0.000 1.152 200 G CA -0.163 44.906 45.100 -0.051 0.000 0.789 200 G HN 0.192 nan 8.290 nan 0.000 0.531 201 L N 1.028 122.238 121.223 -0.022 0.000 2.333 201 L HA 0.236 4.576 4.340 0.000 0.000 0.280 201 L C 1.646 178.495 176.870 -0.034 0.000 1.004 201 L CA -0.604 54.229 54.840 -0.011 0.000 0.820 201 L CB 2.083 44.141 42.059 -0.002 0.000 1.247 201 L HN 0.164 nan 8.230 nan 0.000 0.416 202 S N 0.852 116.536 115.700 -0.027 0.000 2.382 202 S HA -0.056 4.414 4.470 0.000 0.000 0.228 202 S C 0.704 175.284 174.600 -0.033 0.000 1.027 202 S CA 0.712 58.894 58.200 -0.030 0.000 0.991 202 S CB -0.160 63.027 63.200 -0.022 0.000 0.823 202 S HN 0.679 nan 8.310 nan 0.000 0.469 203 S N 1.279 116.959 115.700 -0.034 0.000 2.549 203 S HA 0.651 5.121 4.470 0.000 0.000 0.280 203 S C -3.313 171.260 174.600 -0.045 0.000 1.109 203 S CA -1.741 56.436 58.200 -0.038 0.000 0.905 203 S CB 1.474 64.653 63.200 -0.035 0.000 1.081 203 S HN 0.182 nan 8.310 nan 0.000 0.477 204 P HA 0.147 nan 4.420 nan 0.000 0.265 204 P C -0.696 176.561 177.300 -0.072 0.000 1.193 204 P CA -0.179 62.883 63.100 -0.065 0.000 0.765 204 P CB 0.343 32.001 31.700 -0.069 0.000 0.823 205 V N 3.865 123.726 119.914 -0.087 0.000 2.481 205 V HA 0.314 4.435 4.120 0.000 0.000 0.286 205 V C 0.672 176.695 176.094 -0.117 0.000 1.042 205 V CA 0.096 62.337 62.300 -0.097 0.000 0.928 205 V CB 1.481 33.239 31.823 -0.109 0.000 0.986 205 V HN 0.581 nan 8.190 nan 0.000 0.462 206 T N 5.257 119.748 114.554 -0.105 0.000 2.812 206 T HA 0.465 4.815 4.350 0.000 0.000 0.282 206 T C -0.524 174.118 174.700 -0.096 0.000 0.990 206 T CA -0.776 61.258 62.100 -0.109 0.000 0.960 206 T CB 1.098 69.914 68.868 -0.087 0.000 0.948 206 T HN 0.409 nan 8.240 nan 0.000 0.438 207 K N 2.539 122.878 120.400 -0.102 0.000 2.292 207 K HA 0.755 5.076 4.320 0.000 0.000 0.257 207 K C -0.284 176.315 176.600 -0.002 0.000 0.940 207 K CA -0.600 55.651 56.287 -0.060 0.000 0.811 207 K CB 2.006 34.455 32.500 -0.085 0.000 1.120 207 K HN 0.825 nan 8.250 nan 0.000 0.428 208 S N 1.434 117.165 115.700 0.051 0.000 2.688 208 S HA 0.846 5.316 4.470 0.000 0.000 0.275 208 S C -1.127 173.594 174.600 0.201 0.000 1.175 208 S CA -0.865 57.377 58.200 0.069 0.000 0.818 208 S CB 1.315 64.495 63.200 -0.033 0.000 1.157 208 S HN 0.471 nan 8.310 nan 0.000 0.482 209 F N -1.055 118.983 119.950 0.148 0.000 2.678 209 F HA 0.693 5.220 4.527 0.000 0.000 0.308 209 F C -1.702 174.208 175.800 0.184 0.000 1.118 209 F CA -1.040 57.046 58.000 0.143 0.000 0.959 209 F CB 0.846 39.936 39.000 0.150 0.000 1.305 209 F HN 0.513 nan 8.300 nan 0.000 0.443 210 N N 2.179 121.097 118.700 0.364 0.000 2.425 210 N HA 0.256 4.996 4.740 0.000 0.000 0.268 210 N C -0.721 175.043 175.510 0.423 0.000 0.991 210 N CA -0.649 52.558 53.050 0.263 0.000 0.931 210 N CB 2.053 40.625 38.487 0.142 0.000 1.130 210 N HN 0.765 nan 8.380 nan 0.000 0.493 211 R N 1.059 121.818 120.500 0.432 0.000 2.494 211 R HA 0.029 4.369 4.340 0.000 0.000 0.291 211 R C 0.991 177.416 176.300 0.207 0.000 0.953 211 R CA 1.568 57.887 56.100 0.364 0.000 1.098 211 R CB -0.202 30.152 30.300 0.091 0.000 0.911 211 R HN 0.864 nan 8.270 nan 0.000 0.407 212 G N 3.106 112.020 108.800 0.190 0.000 2.299 212 G HA2 -0.294 3.666 3.960 0.000 0.000 0.237 212 G HA3 -0.294 3.666 3.960 0.000 0.000 0.237 212 G C -0.111 174.853 174.900 0.105 0.000 1.027 212 G CA 0.236 45.408 45.100 0.119 0.000 0.619 212 G HN 0.658 nan 8.290 nan 0.000 0.513 213 E N 0.646 120.928 120.200 0.136 0.000 2.290 213 E HA 0.469 4.819 4.350 0.000 0.000 0.277 213 E C 0.083 176.740 176.600 0.095 0.000 1.035 213 E CA 0.101 56.567 56.400 0.111 0.000 0.873 213 E CB 1.262 31.038 29.700 0.127 0.000 1.029 213 E HN 0.381 nan 8.360 nan 0.000 0.419 214 C N 0.000 119.339 119.300 0.065 0.000 2.653 214 C HA 0.000 4.460 4.460 0.000 0.000 0.325 214 C CA 0.000 59.046 59.018 0.046 0.000 1.963 214 C CB 0.000 27.760 27.740 0.034 0.000 2.134 214 C HN 0.000 nan 8.230 nan 0.000 0.568