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 3i30_1_X DATA FIRST_RESID 1 DATA SEQUENCE AAQTNAPWGL ARISSTSPGT STYYYDESAG QGScVYVIDT GIEASHPEFE DATA SEQUENCE GRAQMVKTYY YSSRDGNGHG THCAGTVGSR TYGVAKKTQL FGVKVLDDNG DATA SEQUENCE SGQYSTIIAG MDFVASDKNN RNcPKGVVAS LSLGGGYSSS VNSAAARLQS DATA SEQUENCE SGVMVAVAAG NNNADARNYS PASEPSVcTV GASDRYDRRS SFSNYGSVLD DATA SEQUENCE IFGPGTSILS TWIGGSTRSI SGTSMATPHV AGLAAYLMTL GKTTAASAcR DATA SEQUENCE YIADTANKGD LSNIPFGTVN LLAYNNYQA 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.289 177.584 -0.492 0.000 1.274 1 A CA 0.000 51.732 52.037 -0.508 0.000 0.836 1 A CB 0.000 18.470 19.000 -0.883 0.000 0.831 2 A N 1.956 124.691 122.820 -0.142 0.000 2.288 2 A HA 0.739 5.076 4.320 0.028 0.000 0.320 2 A C -0.132 177.436 177.584 -0.027 0.000 1.217 2 A CA -0.379 51.650 52.037 -0.015 0.000 0.840 2 A CB 0.883 19.990 19.000 0.179 0.000 1.179 2 A HN 0.947 nan 8.150 nan 0.000 0.504 3 Q N 2.566 122.363 119.800 -0.005 0.000 2.394 3 Q HA 0.396 4.753 4.340 0.028 0.000 0.259 3 Q C -0.124 175.874 176.000 -0.002 0.000 1.021 3 Q CA -0.477 55.356 55.803 0.051 0.000 0.805 3 Q CB 0.753 29.587 28.738 0.160 0.000 1.226 3 Q HN 0.839 nan 8.270 nan 0.000 0.476 4 T N 1.184 115.737 114.554 -0.001 0.000 2.868 4 T HA 0.182 4.549 4.350 0.028 0.000 0.292 4 T C 0.469 175.173 174.700 0.007 0.000 1.028 4 T CA -0.431 61.668 62.100 -0.001 0.000 1.059 4 T CB 0.454 69.332 68.868 0.017 0.000 0.991 4 T HN 0.822 nan 8.240 nan 0.000 0.531 5 N N -0.241 118.468 118.700 0.015 0.000 2.716 5 N HA -0.170 4.587 4.740 0.028 0.000 0.250 5 N C 0.185 175.710 175.510 0.025 0.000 1.033 5 N CA 0.796 53.863 53.050 0.027 0.000 0.727 5 N CB -1.586 36.918 38.487 0.028 0.000 0.950 5 N HN 1.093 nan 8.380 nan 0.000 0.541 6 A N 0.349 123.181 122.820 0.020 0.000 2.332 6 A HA 0.520 4.857 4.320 0.028 0.000 0.258 6 A C -1.730 175.870 177.584 0.027 0.000 1.087 6 A CA -0.872 51.169 52.037 0.008 0.000 0.802 6 A CB 0.141 19.153 19.000 0.019 0.000 1.042 6 A HN 0.002 nan 8.150 nan 0.000 0.489 7 P HA -0.081 nan 4.420 nan 0.000 0.266 7 P C 1.028 178.315 177.300 -0.021 0.000 1.193 7 P CA -0.075 63.038 63.100 0.022 0.000 0.770 7 P CB 0.258 31.951 31.700 -0.012 0.000 0.836 8 W N 2.874 124.173 121.300 -0.001 0.000 2.350 8 W HA -0.141 4.534 4.660 0.025 0.000 0.289 8 W C 1.253 177.748 176.519 -0.041 0.000 1.215 8 W CA 1.437 58.763 57.345 -0.032 0.000 1.236 8 W CB -1.977 27.445 29.460 -0.062 0.000 1.130 8 W HN 0.399 nan 8.180 nan 0.000 0.541 9 G N 2.092 110.261 108.800 -1.052 0.000 2.408 9 G HA2 -0.186 3.791 3.960 0.028 0.000 0.217 9 G HA3 -0.186 3.791 3.960 0.028 0.000 0.217 9 G C 1.837 176.469 174.900 -0.447 0.000 1.150 9 G CA 1.333 45.767 45.100 -1.109 0.000 0.776 9 G HN 0.288 nan 8.290 nan 0.000 0.542 10 L N 0.608 121.620 121.223 -0.351 0.000 2.027 10 L HA -0.054 4.303 4.340 0.028 0.000 0.206 10 L C 3.423 180.105 176.870 -0.314 0.000 1.074 10 L CA 1.093 55.595 54.840 -0.564 0.000 0.745 10 L CB -0.592 40.999 42.059 -0.779 0.000 0.898 10 L HN 0.305 nan 8.230 nan 0.000 0.433 11 A N 0.197 122.964 122.820 -0.089 0.000 1.940 11 A HA -0.266 4.071 4.320 0.028 0.000 0.219 11 A C 2.356 180.021 177.584 0.135 0.000 1.176 11 A CA 1.937 54.021 52.037 0.078 0.000 0.631 11 A CB -0.502 18.551 19.000 0.088 0.000 0.814 11 A HN 0.273 nan 8.150 nan 0.000 0.446 12 R N 0.104 120.662 120.500 0.097 0.000 2.075 12 R HA 0.048 4.405 4.340 0.028 0.000 0.232 12 R C 1.744 178.134 176.300 0.151 0.000 1.126 12 R CA 1.481 57.669 56.100 0.147 0.000 0.963 12 R CB -0.594 29.819 30.300 0.189 0.000 0.858 12 R HN 0.543 nan 8.270 nan 0.000 0.435 13 I N 0.464 121.088 120.570 0.090 0.000 2.756 13 I HA -0.159 4.028 4.170 0.028 0.000 0.262 13 I C 0.822 177.151 176.117 0.352 0.000 1.225 13 I CA 1.517 62.918 61.300 0.168 0.000 1.472 13 I CB -0.205 37.823 38.000 0.047 0.000 1.094 13 I HN 0.267 nan 8.210 nan 0.000 0.454 14 S N -1.889 114.053 115.700 0.404 0.000 2.601 14 S HA 0.201 4.688 4.470 0.028 0.000 0.244 14 S C 0.368 175.322 174.600 0.590 0.000 1.001 14 S CA -0.570 57.938 58.200 0.514 0.000 0.984 14 S CB 0.346 63.867 63.200 0.534 0.000 0.842 14 S HN 0.156 nan 8.310 nan 0.000 0.474 15 S N 1.134 117.116 115.700 0.471 0.000 2.526 15 S HA 0.505 4.992 4.470 0.028 0.000 0.293 15 S C 0.906 175.491 174.600 -0.025 0.000 1.092 15 S CA -0.166 58.201 58.200 0.279 0.000 0.980 15 S CB 1.603 64.931 63.200 0.213 0.000 1.048 15 S HN 0.431 nan 8.310 nan 0.000 0.483 16 T N 0.525 115.026 114.554 -0.087 0.000 3.113 16 T HA 0.274 4.641 4.350 0.028 0.000 0.256 16 T C 0.450 175.086 174.700 -0.106 0.000 1.131 16 T CA 0.041 62.002 62.100 -0.232 0.000 1.074 16 T CB -0.118 68.664 68.868 -0.143 0.000 0.944 16 T HN 0.304 nan 8.240 nan 0.000 0.516 17 S N 2.011 117.698 115.700 -0.022 0.000 2.549 17 S HA 0.607 5.094 4.470 0.028 0.000 0.280 17 S C -2.821 171.799 174.600 0.034 0.000 1.109 17 S CA -1.287 56.914 58.200 0.003 0.000 0.905 17 S CB 2.492 65.704 63.200 0.019 0.000 1.081 17 S HN 0.143 nan 8.310 nan 0.000 0.477 18 P HA 0.372 nan 4.420 nan 0.000 0.274 18 P C 0.577 177.890 177.300 0.021 0.000 1.256 18 P CA 0.238 63.351 63.100 0.021 0.000 0.795 18 P CB 0.267 31.956 31.700 -0.017 0.000 1.038 19 G N -1.145 107.654 108.800 -0.002 0.000 2.132 19 G HA2 -0.148 3.829 3.960 0.028 0.000 0.234 19 G HA3 -0.148 3.829 3.960 0.028 0.000 0.234 19 G C 0.186 175.111 174.900 0.042 0.000 0.989 19 G CA 0.328 45.428 45.100 -0.000 0.000 0.676 19 G HN 0.941 nan 8.290 nan 0.000 0.522 20 T N -3.124 111.474 114.554 0.075 0.000 2.940 20 T HA 0.778 5.145 4.350 0.028 0.000 0.288 20 T C 0.684 175.441 174.700 0.095 0.000 1.045 20 T CA 0.368 62.524 62.100 0.094 0.000 1.018 20 T CB 2.167 71.113 68.868 0.130 0.000 1.151 20 T HN 0.495 nan 8.240 nan 0.000 0.529 21 S N -0.277 115.469 115.700 0.076 0.000 2.900 21 S HA 0.284 4.771 4.470 0.028 0.000 0.253 21 S C -0.105 174.504 174.600 0.015 0.000 1.029 21 S CA -0.426 57.811 58.200 0.062 0.000 1.096 21 S CB 0.504 63.741 63.200 0.061 0.000 1.067 21 S HN 0.849 nan 8.310 nan 0.000 0.610 22 T N 2.371 116.894 114.554 -0.051 0.000 2.797 22 T HA 0.422 4.789 4.350 0.028 0.000 0.279 22 T C -1.347 173.121 174.700 -0.385 0.000 0.991 22 T CA -0.327 61.635 62.100 -0.229 0.000 0.979 22 T CB 1.095 69.766 68.868 -0.328 0.000 0.943 22 T HN 0.241 nan 8.240 nan 0.000 0.444 23 Y N 3.860 123.930 120.300 -0.383 0.000 2.350 23 Y HA 0.479 5.044 4.550 0.026 0.000 0.340 23 Y C -1.390 174.362 175.900 -0.247 0.000 1.006 23 Y CA -2.032 55.919 58.100 -0.247 0.000 1.166 23 Y CB 0.184 38.593 38.460 -0.084 0.000 1.168 23 Y HN 0.586 nan 8.280 nan 0.000 0.502 24 Y N 7.375 127.689 120.300 0.024 0.000 2.352 24 Y HA 0.515 5.083 4.550 0.031 0.000 0.339 24 Y C -0.969 174.706 175.900 -0.376 0.000 0.992 24 Y CA -0.914 57.131 58.100 -0.092 0.000 1.100 24 Y CB 1.134 39.726 38.460 0.220 0.000 1.192 24 Y HN 0.555 nan 8.280 nan 0.000 0.458 25 Y N -0.816 119.045 120.300 -0.733 0.000 2.592 25 Y HA 0.339 4.905 4.550 0.026 0.000 0.334 25 Y C -1.267 173.950 175.900 -1.138 0.000 1.136 25 Y CA -1.824 55.619 58.100 -1.096 0.000 1.042 25 Y CB 0.883 38.755 38.460 -0.980 0.000 1.325 25 Y HN 0.549 nan 8.280 nan 0.000 0.457 26 D N 2.271 122.202 120.400 -0.781 0.000 2.424 26 D HA -0.008 4.649 4.640 0.028 0.000 0.244 26 D C 0.463 176.747 176.300 -0.027 0.000 1.134 26 D CA 0.231 54.050 54.000 -0.301 0.000 0.881 26 D CB 1.156 41.936 40.800 -0.033 0.000 1.191 26 D HN 0.754 nan 8.370 nan 0.000 0.445 27 E N 1.856 122.004 120.200 -0.087 0.000 2.333 27 E HA -0.158 4.209 4.350 0.028 0.000 0.198 27 E C 1.943 178.587 176.600 0.073 0.000 1.007 27 E CA 0.522 56.915 56.400 -0.011 0.000 0.845 27 E CB -0.588 29.084 29.700 -0.046 0.000 0.766 27 E HN 0.547 nan 8.360 nan 0.000 0.507 28 S N 1.199 116.921 115.700 0.036 0.000 2.383 28 S HA -0.062 4.425 4.470 0.028 0.000 0.229 28 S C 1.608 176.240 174.600 0.053 0.000 1.030 28 S CA 1.117 59.323 58.200 0.011 0.000 1.002 28 S CB -0.468 62.697 63.200 -0.057 0.000 0.829 28 S HN 0.460 nan 8.310 nan 0.000 0.467 29 A N 0.444 123.356 122.820 0.153 0.000 2.832 29 A HA 0.112 4.449 4.320 0.028 0.000 0.280 29 A C 1.655 179.305 177.584 0.111 0.000 1.464 29 A CA 1.120 53.280 52.037 0.206 0.000 0.804 29 A CB -2.364 16.729 19.000 0.156 0.000 1.020 29 A HN 2.348 nan 8.150 nan 0.000 0.563 30 G N -2.118 106.724 108.800 0.071 0.000 2.148 30 G HA2 -0.236 3.740 3.960 0.028 0.000 0.254 30 G HA3 -0.236 3.740 3.960 0.028 0.000 0.254 30 G C 0.090 174.980 174.900 -0.017 0.000 0.981 30 G CA 1.403 46.516 45.100 0.021 0.000 0.670 30 G HN 2.107 nan 8.290 nan 0.000 0.528 31 Q N -0.346 119.445 119.800 -0.015 0.000 2.286 31 Q HA 0.413 4.770 4.340 0.028 0.000 0.290 31 Q C 1.615 177.595 176.000 -0.032 0.000 1.049 31 Q CA 1.732 57.520 55.803 -0.024 0.000 0.923 31 Q CB 0.066 28.796 28.738 -0.014 0.000 1.183 31 Q HN 1.716 nan 8.270 nan 0.000 0.383 32 G N 2.336 111.116 108.800 -0.033 0.000 2.176 32 G HA2 -0.301 3.676 3.960 0.028 0.000 0.253 32 G HA3 -0.301 3.676 3.960 0.028 0.000 0.253 32 G C 0.037 174.920 174.900 -0.027 0.000 0.979 32 G CA 0.349 45.433 45.100 -0.026 0.000 0.641 32 G HN 1.064 nan 8.290 nan 0.000 0.530 33 S N -1.237 114.438 115.700 -0.041 0.000 2.722 33 S HA 0.802 5.289 4.470 0.028 0.000 0.292 33 S C 0.016 174.565 174.600 -0.085 0.000 1.135 33 S CA -0.126 58.050 58.200 -0.040 0.000 1.003 33 S CB 2.608 65.788 63.200 -0.033 0.000 1.067 33 S HN 0.984 nan 8.310 nan 0.000 0.546 34 c N 0.989 119.543 118.600 -0.078 0.000 2.698 34 c HA 0.784 5.371 4.570 0.028 0.000 0.309 34 c C -0.743 173.262 174.090 -0.142 0.000 1.186 34 c CA -0.644 55.558 56.329 -0.213 0.000 1.474 34 c CB 1.170 43.623 42.510 -0.095 0.000 2.020 34 c HN 0.769 nan 8.230 nan 0.000 0.474 35 V N 2.425 122.173 119.914 -0.277 0.000 2.483 35 V HA 0.374 4.511 4.120 0.028 0.000 0.297 35 V C -1.172 174.835 176.094 -0.145 0.000 1.027 35 V CA -0.570 61.666 62.300 -0.107 0.000 0.855 35 V CB 1.145 32.913 31.823 -0.091 0.000 0.995 35 V HN 0.795 nan 8.190 nan 0.000 0.424 36 Y N 3.020 123.349 120.300 0.050 0.000 2.316 36 Y HA 0.488 5.055 4.550 0.028 0.000 0.331 36 Y C 0.329 176.255 175.900 0.043 0.000 1.083 36 Y CA -0.384 57.784 58.100 0.113 0.000 1.206 36 Y CB 1.598 40.158 38.460 0.166 0.000 1.195 36 Y HN 0.383 nan 8.280 nan 0.000 0.497 37 V N 6.258 126.261 119.914 0.148 0.000 2.313 37 V HA 0.294 4.431 4.120 0.028 0.000 0.278 37 V C -0.128 176.022 176.094 0.093 0.000 1.017 37 V CA -0.761 61.577 62.300 0.062 0.000 0.823 37 V CB 0.605 32.403 31.823 -0.041 0.000 1.010 37 V HN 0.582 nan 8.190 nan 0.000 0.443 38 I N 5.178 125.808 120.570 0.100 0.000 2.307 38 I HA 0.503 4.690 4.170 0.028 0.000 0.287 38 I C 0.148 176.306 176.117 0.070 0.000 1.054 38 I CA 0.442 61.808 61.300 0.110 0.000 1.218 38 I CB 0.579 38.650 38.000 0.117 0.000 1.398 38 I HN 0.672 nan 8.210 nan 0.000 0.475 39 D N 2.472 122.907 120.400 0.058 0.000 4.052 39 D HA 0.024 4.681 4.640 0.028 0.000 0.347 39 D C 0.703 177.022 176.300 0.032 0.000 1.574 39 D CA 0.053 54.067 54.000 0.022 0.000 0.972 39 D CB 1.082 41.821 40.800 -0.103 0.000 1.472 39 D HN 0.373 nan 8.370 nan 0.000 0.623 40 T N -0.731 113.815 114.554 -0.013 0.000 3.148 40 T HA 0.497 4.864 4.350 0.028 0.000 0.253 40 T C 0.992 175.663 174.700 -0.049 0.000 1.134 40 T CA 1.089 63.171 62.100 -0.030 0.000 1.051 40 T CB -0.025 68.817 68.868 -0.043 0.000 0.959 40 T HN 0.854 nan 8.240 nan 0.000 0.525 41 G N 0.709 109.483 108.800 -0.042 0.000 2.434 41 G HA2 0.140 4.117 3.960 0.028 0.000 0.671 41 G HA3 0.140 4.117 3.960 0.028 0.000 0.671 41 G C -1.354 173.493 174.900 -0.087 0.000 1.280 41 G CA -0.693 44.377 45.100 -0.049 0.000 0.975 41 G HN 0.550 nan 8.290 nan 0.000 0.510 42 I N -0.047 120.468 120.570 -0.092 0.000 2.569 42 I HA 0.340 4.527 4.170 0.028 0.000 0.290 42 I C 0.098 176.176 176.117 -0.064 0.000 1.088 42 I CA -0.627 60.596 61.300 -0.127 0.000 1.047 42 I CB 2.297 40.136 38.000 -0.269 0.000 1.237 42 I HN 0.692 nan 8.210 nan 0.000 0.421 43 E N 4.986 125.207 120.200 0.036 0.000 1.791 43 E HA 0.231 4.597 4.350 0.028 0.000 0.263 43 E C 0.980 177.703 176.600 0.206 0.000 1.213 43 E CA -0.041 56.427 56.400 0.114 0.000 0.991 43 E CB 0.812 30.606 29.700 0.157 0.000 1.068 43 E HN 0.799 nan 8.360 nan 0.000 0.417 44 A N 3.090 125.955 122.820 0.074 0.000 2.019 44 A HA -0.182 4.155 4.320 0.028 0.000 0.219 44 A C 2.108 179.812 177.584 0.201 0.000 1.164 44 A CA 1.578 53.656 52.037 0.068 0.000 0.644 44 A CB -0.338 18.656 19.000 -0.010 0.000 0.805 44 A HN 0.648 nan 8.150 nan 0.000 0.449 45 S N -1.123 114.676 115.700 0.164 0.000 2.555 45 S HA -0.079 4.408 4.470 0.028 0.000 0.230 45 S C 0.672 175.372 174.600 0.167 0.000 0.978 45 S CA 0.220 58.499 58.200 0.132 0.000 0.934 45 S CB -0.806 62.434 63.200 0.067 0.000 0.766 45 S HN 0.696 nan 8.310 nan 0.000 0.533 46 H N 3.187 122.359 119.070 0.171 0.000 3.070 46 H HA 0.146 4.718 4.556 0.027 0.000 0.313 46 H C -1.681 173.648 175.328 0.001 0.000 0.997 46 H CA -1.214 54.872 56.048 0.062 0.000 1.438 46 H CB 0.771 30.523 29.762 -0.017 0.000 1.455 46 H HN 0.064 nan 8.280 nan 0.000 0.575 47 P HA -0.211 nan 4.420 nan 0.000 0.218 47 P C 1.063 178.424 177.300 0.101 0.000 1.146 47 P CA 1.129 64.294 63.100 0.107 0.000 0.813 47 P CB 0.281 32.005 31.700 0.039 0.000 0.778 48 E N -1.724 118.555 120.200 0.132 0.000 2.265 48 E HA -0.124 4.243 4.350 0.028 0.000 0.196 48 E C 1.351 177.769 176.600 -0.304 0.000 0.996 48 E CA 0.972 57.242 56.400 -0.217 0.000 0.832 48 E CB -0.415 28.973 29.700 -0.521 0.000 0.756 48 E HN 0.376 nan 8.360 nan 0.000 0.491 49 F N 0.497 120.463 119.950 0.026 0.000 2.698 49 F HA 0.096 4.641 4.527 0.030 0.000 0.295 49 F C 0.863 176.654 175.800 -0.014 0.000 1.124 49 F CA 0.189 58.178 58.000 -0.019 0.000 1.426 49 F CB -0.008 38.980 39.000 -0.021 0.000 1.120 49 F HN -0.079 nan 8.300 nan 0.000 0.583 50 E N -0.460 119.826 120.200 0.144 0.000 2.586 50 E HA -0.272 4.095 4.350 0.028 0.000 0.259 50 E C 1.467 178.113 176.600 0.077 0.000 1.107 50 E CA 0.285 56.734 56.400 0.082 0.000 0.754 50 E CB -1.860 27.868 29.700 0.047 0.000 1.335 50 E HN 0.598 nan 8.360 nan 0.000 0.411 51 G N -0.142 108.719 108.800 0.101 0.000 2.179 51 G HA2 -0.411 3.566 3.960 0.028 0.000 0.260 51 G HA3 -0.411 3.566 3.960 0.028 0.000 0.260 51 G C 0.718 175.638 174.900 0.035 0.000 0.977 51 G CA 0.594 45.732 45.100 0.063 0.000 0.641 51 G HN 0.380 nan 8.290 nan 0.000 0.533 52 R N 0.250 120.771 120.500 0.034 0.000 2.310 52 R HA 0.514 4.871 4.340 0.028 0.000 0.202 52 R C 1.276 177.501 176.300 -0.125 0.000 0.933 52 R CA 0.742 56.821 56.100 -0.036 0.000 1.054 52 R CB 0.335 30.615 30.300 -0.033 0.000 0.985 52 R HN 0.565 nan 8.270 nan 0.000 0.489 53 A N 1.202 123.947 122.820 -0.125 0.000 2.325 53 A HA 0.472 4.809 4.320 0.028 0.000 0.333 53 A C -0.797 176.710 177.584 -0.127 0.000 1.155 53 A CA -0.434 51.441 52.037 -0.270 0.000 0.814 53 A CB 1.359 19.979 19.000 -0.634 0.000 1.206 53 A HN 0.132 nan 8.150 nan 0.000 0.482 54 Q N 1.641 121.391 119.800 -0.084 0.000 2.426 54 Q HA 0.428 4.785 4.340 0.028 0.000 0.278 54 Q C -1.708 174.305 176.000 0.021 0.000 1.007 54 Q CA -0.850 54.955 55.803 0.003 0.000 0.850 54 Q CB 1.341 30.124 28.738 0.075 0.000 1.427 54 Q HN 0.657 nan 8.270 nan 0.000 0.391 55 M N 3.384 122.983 119.600 -0.001 0.000 2.200 55 M HA 0.134 4.631 4.480 0.028 0.000 0.355 55 M C 0.734 177.039 176.300 0.009 0.000 1.283 55 M CA 0.129 55.428 55.300 -0.001 0.000 1.124 55 M CB 0.938 33.523 32.600 -0.026 0.000 1.625 55 M HN 0.675 nan 8.290 nan 0.000 0.463 56 V N 0.373 120.303 119.914 0.026 0.000 3.604 56 V HA 0.426 4.563 4.120 0.028 0.000 0.277 56 V C 0.162 176.211 176.094 -0.074 0.000 1.399 56 V CA 0.218 62.535 62.300 0.030 0.000 1.034 56 V CB 0.211 32.096 31.823 0.103 0.000 0.824 56 V HN 0.813 nan 8.190 nan 0.000 0.439 57 K N -0.094 120.184 120.400 -0.203 0.000 2.572 57 K HA 0.648 4.985 4.320 0.028 0.000 0.263 57 K C -1.075 175.291 176.600 -0.389 0.000 0.932 57 K CA 0.433 56.417 56.287 -0.505 0.000 0.838 57 K CB 2.084 33.893 32.500 -1.151 0.000 1.366 57 K HN 0.232 nan 8.250 nan 0.000 0.425 58 T N 2.300 116.565 114.554 -0.481 0.000 2.883 58 T HA 0.511 4.878 4.350 0.028 0.000 0.301 58 T C -0.948 173.362 174.700 -0.651 0.000 1.158 58 T CA -0.292 61.604 62.100 -0.341 0.000 1.007 58 T CB 0.563 69.354 68.868 -0.128 0.000 1.186 58 T HN 0.488 nan 8.240 nan 0.000 0.499 59 Y N 1.204 121.314 120.300 -0.318 0.000 2.531 59 Y HA 0.440 5.007 4.550 0.028 0.000 0.249 59 Y C -0.325 175.007 175.900 -0.948 0.000 1.168 59 Y CA -0.541 57.195 58.100 -0.606 0.000 1.226 59 Y CB 0.388 38.449 38.460 -0.665 0.000 1.177 59 Y HN 0.507 nan 8.280 nan 0.000 0.527 60 Y N -3.284 116.828 120.300 -0.312 0.000 2.753 60 Y HA 0.251 4.818 4.550 0.029 0.000 0.324 60 Y C 0.437 175.907 175.900 -0.717 0.000 1.147 60 Y CA -1.833 55.866 58.100 -0.668 0.000 1.173 60 Y CB 0.139 38.466 38.460 -0.222 0.000 1.361 60 Y HN -0.130 nan 8.280 nan 0.000 0.545 61 Y N -0.943 119.459 120.300 0.171 0.000 2.571 61 Y HA 0.116 4.683 4.550 0.028 0.000 0.294 61 Y C 1.095 177.023 175.900 0.047 0.000 1.141 61 Y CA 0.605 58.748 58.100 0.072 0.000 1.308 61 Y CB -0.036 38.463 38.460 0.064 0.000 1.002 61 Y HN 0.280 nan 8.280 nan 0.000 0.551 62 S N -0.963 114.816 115.700 0.132 0.000 2.588 62 S HA 0.389 4.876 4.470 0.028 0.000 0.275 62 S C 0.648 175.270 174.600 0.036 0.000 1.130 62 S CA -0.258 57.983 58.200 0.069 0.000 0.855 62 S CB 1.139 64.385 63.200 0.077 0.000 1.116 62 S HN 0.124 nan 8.310 nan 0.000 0.472 63 S N 0.761 116.462 115.700 0.002 0.000 2.575 63 S HA 0.119 4.606 4.470 0.028 0.000 0.215 63 S C 0.691 175.285 174.600 -0.009 0.000 0.966 63 S CA -0.144 58.048 58.200 -0.013 0.000 0.911 63 S CB -0.421 62.755 63.200 -0.039 0.000 0.780 63 S HN 0.905 nan 8.310 nan 0.000 0.514 64 R N 1.148 121.646 120.500 -0.002 0.000 2.537 64 R HA 0.316 4.673 4.340 0.028 0.000 0.280 64 R C -0.595 175.686 176.300 -0.032 0.000 1.058 64 R CA -0.250 55.842 56.100 -0.013 0.000 1.057 64 R CB -0.868 29.430 30.300 -0.004 0.000 0.973 64 R HN 0.353 nan 8.270 nan 0.000 0.438 65 D N 1.562 121.932 120.400 -0.051 0.000 2.402 65 D HA 0.204 4.861 4.640 0.028 0.000 0.235 65 D C 1.106 177.345 176.300 -0.101 0.000 1.226 65 D CA 0.174 54.121 54.000 -0.089 0.000 0.918 65 D CB 0.452 41.181 40.800 -0.117 0.000 1.043 65 D HN 0.795 nan 8.370 nan 0.000 0.506 66 G N 3.546 112.293 108.800 -0.087 0.000 3.233 66 G HA2 -0.134 3.843 3.960 0.028 0.000 0.227 66 G HA3 -0.134 3.843 3.960 0.028 0.000 0.227 66 G C 1.080 175.928 174.900 -0.086 0.000 1.175 66 G CA -0.278 44.779 45.100 -0.072 0.000 0.781 66 G HN 0.485 nan 8.290 nan 0.000 0.542 67 N N -0.043 118.572 118.700 -0.141 0.000 2.684 67 N HA 0.154 4.911 4.740 0.028 0.000 0.220 67 N C 1.718 177.006 175.510 -0.370 0.000 1.037 67 N CA 1.590 54.558 53.050 -0.136 0.000 0.975 67 N CB 0.566 39.004 38.487 -0.082 0.000 1.426 67 N HN 0.294 nan 8.380 nan 0.000 0.450 68 G N 0.040 108.461 108.800 -0.632 0.000 2.352 68 G HA2 -0.260 3.717 3.960 0.028 0.000 0.204 68 G HA3 -0.260 3.717 3.960 0.028 0.000 0.204 68 G C 0.932 175.222 174.900 -1.016 0.000 1.004 68 G CA 0.641 44.849 45.100 -1.487 0.000 0.648 68 G HN 0.562 nan 8.290 nan 0.000 0.491 69 H N 1.257 120.012 119.070 -0.526 0.000 2.319 69 H HA 0.036 4.608 4.556 0.027 0.000 0.299 69 H C 2.637 177.935 175.328 -0.049 0.000 1.092 69 H CA 3.241 59.214 56.048 -0.125 0.000 1.302 69 H CB -0.755 28.990 29.762 -0.027 0.000 1.373 69 H HN 0.490 nan 8.280 nan 0.000 0.497 70 G N -1.221 107.400 108.800 -0.298 0.000 2.422 70 G HA2 -0.247 3.730 3.960 0.028 0.000 0.218 70 G HA3 -0.247 3.730 3.960 0.028 0.000 0.218 70 G C 1.795 176.598 174.900 -0.162 0.000 1.146 70 G CA 1.242 46.173 45.100 -0.280 0.000 0.769 70 G HN 0.502 nan 8.290 nan 0.000 0.547 71 T N -0.370 114.104 114.554 -0.133 0.000 2.788 71 T HA -0.103 4.264 4.350 0.028 0.000 0.268 71 T C 2.009 176.762 174.700 0.088 0.000 1.044 71 T CA 1.175 63.275 62.100 0.000 0.000 1.139 71 T CB -0.345 68.501 68.868 -0.037 0.000 0.867 71 T HN 0.393 nan 8.240 nan 0.000 0.454 72 H N 0.277 119.338 119.070 -0.014 0.000 2.321 72 H HA -0.084 4.488 4.556 0.026 0.000 0.300 72 H C 2.393 177.736 175.328 0.024 0.000 1.087 72 H CA 1.632 57.739 56.048 0.098 0.000 1.319 72 H CB -0.458 29.493 29.762 0.315 0.000 1.379 72 H HN 0.348 nan 8.280 nan 0.000 0.501 73 C N 0.977 120.337 119.300 0.099 0.000 2.413 73 C HA -0.101 4.376 4.460 0.028 0.000 0.276 73 C C 3.235 178.199 174.990 -0.042 0.000 1.236 73 C CA 1.033 60.053 59.018 0.002 0.000 1.735 73 C CB -1.280 26.393 27.740 -0.111 0.000 2.031 73 C HN 0.696 nan 8.230 nan 0.000 0.474 74 A N 0.822 123.621 122.820 -0.034 0.000 1.940 74 A HA 0.022 4.359 4.320 0.028 0.000 0.219 74 A C 2.401 180.061 177.584 0.128 0.000 1.176 74 A CA 2.139 54.158 52.037 -0.029 0.000 0.631 74 A CB -1.220 17.681 19.000 -0.165 0.000 0.814 74 A HN 0.576 nan 8.150 nan 0.000 0.446 75 G N -1.280 107.619 108.800 0.166 0.000 2.422 75 G HA2 -0.144 3.833 3.960 0.028 0.000 0.218 75 G HA3 -0.144 3.833 3.960 0.028 0.000 0.218 75 G C 1.537 176.386 174.900 -0.085 0.000 1.146 75 G CA 1.606 46.733 45.100 0.046 0.000 0.769 75 G HN 0.439 nan 8.290 nan 0.000 0.547 76 T N 0.690 115.137 114.554 -0.178 0.000 2.904 76 T HA -0.047 4.320 4.350 0.028 0.000 0.267 76 T C 2.564 177.100 174.700 -0.273 0.000 1.059 76 T CA 0.985 62.904 62.100 -0.303 0.000 1.137 76 T CB -0.081 68.551 68.868 -0.393 0.000 0.879 76 T HN 0.078 nan 8.240 nan 0.000 0.467 77 V N 0.704 120.522 119.914 -0.159 0.000 2.261 77 V HA 0.037 4.174 4.120 0.028 0.000 0.246 77 V C 2.304 178.335 176.094 -0.105 0.000 1.047 77 V CA 2.014 64.240 62.300 -0.123 0.000 1.015 77 V CB -0.592 31.178 31.823 -0.087 0.000 0.642 77 V HN 0.610 nan 8.190 nan 0.000 0.446 78 G N -0.783 107.986 108.800 -0.051 0.000 4.399 78 G HA2 0.166 4.143 3.960 0.028 0.000 0.268 78 G HA3 0.166 4.143 3.960 0.028 0.000 0.268 78 G C 0.283 175.206 174.900 0.040 0.000 1.038 78 G CA 0.595 45.680 45.100 -0.026 0.000 0.811 78 G HN 0.536 nan 8.290 nan 0.000 0.408 79 S N 0.398 116.119 115.700 0.034 0.000 2.584 79 S HA 0.228 4.715 4.470 0.028 0.000 0.270 79 S C 1.824 176.344 174.600 -0.134 0.000 1.346 79 S CA 0.178 58.333 58.200 -0.075 0.000 1.018 79 S CB 1.414 64.469 63.200 -0.242 0.000 0.899 79 S HN 0.575 nan 8.310 nan 0.000 0.542 80 R N 0.916 121.323 120.500 -0.154 0.000 2.081 80 R HA -0.099 4.258 4.340 0.028 0.000 0.235 80 R C 1.423 177.581 176.300 -0.236 0.000 1.131 80 R CA 1.868 57.877 56.100 -0.152 0.000 0.960 80 R CB -1.580 28.653 30.300 -0.112 0.000 0.856 80 R HN 0.662 nan 8.270 nan 0.000 0.436 81 T N -0.244 114.063 114.554 -0.412 0.000 2.983 81 T HA 0.058 4.425 4.350 0.028 0.000 0.250 81 T C 0.744 175.011 174.700 -0.722 0.000 1.037 81 T CA 0.769 62.471 62.100 -0.663 0.000 1.142 81 T CB -0.026 68.189 68.868 -1.087 0.000 0.876 81 T HN 0.299 nan 8.240 nan 0.000 0.455 82 Y N 1.229 121.411 120.300 -0.196 0.000 2.458 82 Y HA 0.521 5.084 4.550 0.022 0.000 0.256 82 Y C 1.402 177.127 175.900 -0.291 0.000 1.159 82 Y CA -1.219 56.737 58.100 -0.240 0.000 1.261 82 Y CB 0.063 38.362 38.460 -0.269 0.000 1.119 82 Y HN 0.123 nan 8.280 nan 0.000 0.524 83 G N -0.504 108.183 108.800 -0.189 0.000 2.410 83 G HA2 0.410 4.387 3.960 0.028 0.000 0.330 83 G HA3 0.410 4.387 3.960 0.028 0.000 0.330 83 G C 0.553 175.291 174.900 -0.269 0.000 1.142 83 G CA -0.394 44.579 45.100 -0.212 0.000 0.902 83 G HN 0.007 nan 8.290 nan 0.000 0.491 84 V N 1.378 121.123 119.914 -0.282 0.000 2.323 84 V HA 0.076 4.213 4.120 0.028 0.000 0.244 84 V C 1.911 177.918 176.094 -0.145 0.000 1.041 84 V CA 2.028 64.176 62.300 -0.253 0.000 1.025 84 V CB -0.374 31.324 31.823 -0.209 0.000 0.656 84 V HN 0.819 nan 8.190 nan 0.000 0.451 85 A N -0.261 122.495 122.820 -0.106 0.000 2.654 85 A HA 0.410 4.747 4.320 0.028 0.000 0.345 85 A C 0.834 178.376 177.584 -0.069 0.000 1.368 85 A CA -0.447 51.567 52.037 -0.038 0.000 0.895 85 A CB 0.144 19.154 19.000 0.018 0.000 1.143 85 A HN 0.399 nan 8.150 nan 0.000 0.490 86 K N 0.552 120.885 120.400 -0.112 0.000 2.525 86 K HA 0.030 4.367 4.320 0.028 0.000 0.192 86 K C 0.547 177.123 176.600 -0.040 0.000 1.029 86 K CA 0.666 56.894 56.287 -0.098 0.000 1.029 86 K CB 0.251 32.662 32.500 -0.148 0.000 0.814 86 K HN 0.334 nan 8.250 nan 0.000 0.503 87 K N 0.159 120.545 120.400 -0.023 0.000 2.469 87 K HA 0.090 4.427 4.320 0.028 0.000 0.204 87 K C 0.260 176.835 176.600 -0.043 0.000 1.047 87 K CA 0.026 56.302 56.287 -0.018 0.000 1.072 87 K CB 1.048 33.550 32.500 0.003 0.000 0.863 87 K HN -0.060 nan 8.250 nan 0.000 0.530 88 T N 1.567 116.084 114.554 -0.061 0.000 2.813 88 T HA 0.085 4.452 4.350 0.028 0.000 0.297 88 T C 0.018 174.613 174.700 -0.175 0.000 1.036 88 T CA 0.003 62.038 62.100 -0.108 0.000 1.044 88 T CB 0.602 69.405 68.868 -0.109 0.000 0.993 88 T HN -0.019 nan 8.240 nan 0.000 0.535 89 Q N 2.560 122.194 119.800 -0.277 0.000 2.256 89 Q HA 0.418 4.775 4.340 0.028 0.000 0.254 89 Q C -0.671 174.891 176.000 -0.730 0.000 0.916 89 Q CA -0.230 55.296 55.803 -0.461 0.000 0.932 89 Q CB 1.503 29.937 28.738 -0.505 0.000 1.207 89 Q HN 0.551 nan 8.270 nan 0.000 0.426 90 L N 3.229 124.045 121.223 -0.679 0.000 2.322 90 L HA 0.498 4.855 4.340 0.028 0.000 0.281 90 L C -0.829 175.655 176.870 -0.643 0.000 1.014 90 L CA -0.578 53.883 54.840 -0.632 0.000 0.815 90 L CB 0.730 42.513 42.059 -0.460 0.000 1.247 90 L HN 0.384 nan 8.230 nan 0.000 0.421 91 F N 0.930 120.680 119.950 -0.333 0.000 2.477 91 F HA 0.561 5.105 4.527 0.029 0.000 0.335 91 F C 0.765 176.478 175.800 -0.145 0.000 1.130 91 F CA -1.249 56.562 58.000 -0.314 0.000 0.948 91 F CB 1.791 40.397 39.000 -0.657 0.000 1.154 91 F HN 0.369 nan 8.300 nan 0.000 0.439 92 G N 2.036 110.891 108.800 0.091 0.000 2.338 92 G HA2 0.539 4.516 3.960 0.028 0.000 0.298 92 G HA3 0.539 4.516 3.960 0.028 0.000 0.298 92 G C -1.347 173.621 174.900 0.114 0.000 1.140 92 G CA -0.528 44.605 45.100 0.056 0.000 0.860 92 G HN 0.446 nan 8.290 nan 0.000 0.470 93 V N 2.886 122.883 119.914 0.138 0.000 2.349 93 V HA 0.300 4.437 4.120 0.028 0.000 0.284 93 V C 0.219 176.381 176.094 0.112 0.000 1.014 93 V CA -0.977 61.395 62.300 0.120 0.000 0.826 93 V CB 1.477 33.437 31.823 0.229 0.000 1.009 93 V HN 0.793 nan 8.190 nan 0.000 0.431 94 K N 3.897 124.352 120.400 0.092 0.000 2.183 94 K HA 0.281 4.618 4.320 0.028 0.000 0.272 94 K C 0.811 177.624 176.600 0.356 0.000 1.113 94 K CA -0.183 56.202 56.287 0.163 0.000 0.949 94 K CB 0.869 33.444 32.500 0.126 0.000 1.365 94 K HN 0.679 nan 8.250 nan 0.000 0.420 95 V N 2.223 122.318 119.914 0.301 0.000 3.590 95 V HA 0.236 4.373 4.120 0.028 0.000 0.265 95 V C 0.296 176.609 176.094 0.366 0.000 1.239 95 V CA -0.054 62.428 62.300 0.304 0.000 1.117 95 V CB -0.365 31.521 31.823 0.105 0.000 0.818 95 V HN 0.415 nan 8.190 nan 0.000 0.451 96 L N 2.457 123.816 121.223 0.226 0.000 2.317 96 L HA 0.571 4.928 4.340 0.028 0.000 0.281 96 L C -0.050 176.657 176.870 -0.271 0.000 1.024 96 L CA -0.850 54.021 54.840 0.052 0.000 0.810 96 L CB 1.581 43.671 42.059 0.050 0.000 1.240 96 L HN 0.295 nan 8.230 nan 0.000 0.427 97 D N -0.097 120.002 120.400 -0.501 0.000 2.380 97 D HA -0.016 4.641 4.640 0.028 0.000 0.254 97 D C 0.299 176.421 176.300 -0.297 0.000 1.288 97 D CA -0.382 53.196 54.000 -0.703 0.000 1.008 97 D CB 0.610 41.073 40.800 -0.562 0.000 1.099 97 D HN 0.370 nan 8.370 nan 0.000 0.537 98 D N -1.537 118.731 120.400 -0.219 0.000 2.371 98 D HA -0.053 4.604 4.640 0.028 0.000 0.221 98 D C 0.564 176.822 176.300 -0.071 0.000 0.986 98 D CA 0.544 54.474 54.000 -0.116 0.000 0.899 98 D CB -0.463 40.289 40.800 -0.081 0.000 0.902 98 D HN 0.449 nan 8.370 nan 0.000 0.530 99 N N -0.495 118.160 118.700 -0.075 0.000 2.336 99 N HA 0.147 4.904 4.740 0.028 0.000 0.189 99 N C 1.130 176.617 175.510 -0.038 0.000 1.113 99 N CA 0.374 53.399 53.050 -0.042 0.000 0.858 99 N CB 0.808 39.273 38.487 -0.036 0.000 0.970 99 N HN 0.075 nan 8.380 nan 0.000 0.471 100 G N 0.164 108.937 108.800 -0.046 0.000 2.136 100 G HA2 -0.262 3.715 3.960 0.028 0.000 0.242 100 G HA3 -0.262 3.715 3.960 0.028 0.000 0.242 100 G C -0.138 174.753 174.900 -0.015 0.000 0.989 100 G CA 0.042 45.132 45.100 -0.017 0.000 0.682 100 G HN 0.304 nan 8.290 nan 0.000 0.522 101 S N -0.687 114.994 115.700 -0.031 0.000 2.593 101 S HA 0.874 5.361 4.470 0.028 0.000 0.297 101 S C 0.347 174.960 174.600 0.022 0.000 1.112 101 S CA 0.015 58.208 58.200 -0.013 0.000 1.043 101 S CB 2.151 65.341 63.200 -0.017 0.000 1.054 101 S HN 1.632 nan 8.310 nan 0.000 0.516 102 G N 0.993 109.817 108.800 0.039 0.000 2.768 102 G HA2 0.479 4.456 3.960 0.028 0.000 0.297 102 G HA3 0.479 4.456 3.960 0.028 0.000 0.297 102 G C -1.711 173.207 174.900 0.030 0.000 1.430 102 G CA -0.808 44.352 45.100 0.099 0.000 1.030 102 G HN 0.552 nan 8.290 nan 0.000 0.553 103 Q N 0.652 120.475 119.800 0.038 0.000 2.364 103 Q HA 0.163 4.520 4.340 0.028 0.000 0.267 103 Q C 0.499 176.529 176.000 0.051 0.000 0.999 103 Q CA -0.444 55.355 55.803 -0.007 0.000 0.886 103 Q CB 1.082 29.821 28.738 0.002 0.000 1.243 103 Q HN 0.602 nan 8.270 nan 0.000 0.415 104 Y N 0.682 120.962 120.300 -0.032 0.000 2.207 104 Y HA -0.269 4.298 4.550 0.028 0.000 0.287 104 Y C 2.482 178.334 175.900 -0.081 0.000 1.156 104 Y CA 1.525 59.595 58.100 -0.050 0.000 1.182 104 Y CB -0.559 37.874 38.460 -0.045 0.000 0.979 104 Y HN 0.697 nan 8.280 nan 0.000 0.521 105 S N -1.120 114.626 115.700 0.077 0.000 2.382 105 S HA -0.169 4.318 4.470 0.028 0.000 0.228 105 S C 2.111 176.636 174.600 -0.125 0.000 1.027 105 S CA 1.890 60.075 58.200 -0.025 0.000 0.991 105 S CB -0.343 62.841 63.200 -0.028 0.000 0.823 105 S HN 0.513 nan 8.310 nan 0.000 0.469 106 T N 2.108 116.561 114.554 -0.168 0.000 2.812 106 T HA 0.119 4.486 4.350 0.028 0.000 0.264 106 T C 1.691 176.153 174.700 -0.398 0.000 1.042 106 T CA 1.294 63.152 62.100 -0.403 0.000 1.140 106 T CB -0.291 68.359 68.868 -0.362 0.000 0.870 106 T HN 0.393 nan 8.240 nan 0.000 0.445 107 I N 0.676 121.161 120.570 -0.141 0.000 2.208 107 I HA -0.152 4.035 4.170 0.028 0.000 0.245 107 I C 2.188 178.252 176.117 -0.088 0.000 1.097 107 I CA 1.322 62.585 61.300 -0.061 0.000 1.363 107 I CB -0.382 37.665 38.000 0.079 0.000 1.051 107 I HN 0.220 nan 8.210 nan 0.000 0.413 108 I N 0.697 121.210 120.570 -0.094 0.000 2.179 108 I HA -0.302 3.885 4.170 0.028 0.000 0.242 108 I C 2.809 178.874 176.117 -0.087 0.000 1.088 108 I CA 1.390 62.634 61.300 -0.093 0.000 1.357 108 I CB -0.484 37.460 38.000 -0.093 0.000 1.051 108 I HN 0.190 nan 8.210 nan 0.000 0.409 109 A N 0.890 123.622 122.820 -0.147 0.000 1.908 109 A HA -0.177 4.160 4.320 0.028 0.000 0.218 109 A C 2.433 180.025 177.584 0.014 0.000 1.181 109 A CA 2.044 54.018 52.037 -0.104 0.000 0.627 109 A CB -1.496 17.363 19.000 -0.234 0.000 0.818 109 A HN 0.483 nan 8.150 nan 0.000 0.445 110 G N -0.876 107.869 108.800 -0.092 0.000 2.418 110 G HA2 -0.217 3.760 3.960 0.028 0.000 0.217 110 G HA3 -0.217 3.760 3.960 0.028 0.000 0.217 110 G C 1.647 176.645 174.900 0.164 0.000 1.158 110 G CA 1.175 46.359 45.100 0.141 0.000 0.771 110 G HN 0.473 nan 8.290 nan 0.000 0.545 111 M N 0.443 120.074 119.600 0.052 0.000 2.099 111 M HA -0.031 4.466 4.480 0.028 0.000 0.262 111 M C 2.084 178.385 176.300 0.001 0.000 1.067 111 M CA 1.319 56.627 55.300 0.013 0.000 1.124 111 M CB -0.299 32.287 32.600 -0.023 0.000 1.353 111 M HN 0.066 nan 8.290 nan 0.000 0.410 112 D N 0.060 120.471 120.400 0.018 0.000 2.178 112 D HA -0.149 4.508 4.640 0.028 0.000 0.201 112 D C 1.663 177.976 176.300 0.021 0.000 0.980 112 D CA 1.090 55.093 54.000 0.005 0.000 0.842 112 D CB -0.325 40.480 40.800 0.008 0.000 0.948 112 D HN 0.294 nan 8.370 nan 0.000 0.472 113 F N 1.534 121.467 119.950 -0.028 0.000 2.095 113 F HA -0.248 4.296 4.527 0.028 0.000 0.298 113 F C 2.175 177.905 175.800 -0.116 0.000 1.104 113 F CA 1.195 59.178 58.000 -0.028 0.000 1.232 113 F CB -0.249 38.782 39.000 0.052 0.000 0.987 113 F HN -0.221 nan 8.300 nan 0.000 0.475 114 V N 0.795 120.594 119.914 -0.192 0.000 2.407 114 V HA -0.314 3.823 4.120 0.028 0.000 0.248 114 V C 2.777 178.567 176.094 -0.506 0.000 1.055 114 V CA 1.737 63.694 62.300 -0.572 0.000 1.049 114 V CB -1.612 29.865 31.823 -0.576 0.000 0.662 114 V HN 0.533 nan 8.190 nan 0.000 0.455 115 A N -0.835 121.809 122.820 -0.293 0.000 1.940 115 A HA -0.239 4.098 4.320 0.028 0.000 0.219 115 A C 2.543 179.999 177.584 -0.215 0.000 1.176 115 A CA 2.362 54.274 52.037 -0.208 0.000 0.631 115 A CB -0.582 18.341 19.000 -0.128 0.000 0.814 115 A HN 0.497 nan 8.150 nan 0.000 0.446 116 S N -0.863 114.677 115.700 -0.267 0.000 2.388 116 S HA -0.121 4.366 4.470 0.028 0.000 0.223 116 S C 1.778 176.182 174.600 -0.326 0.000 1.034 116 S CA 1.289 59.339 58.200 -0.251 0.000 0.963 116 S CB -0.373 62.696 63.200 -0.219 0.000 0.827 116 S HN 0.605 nan 8.310 nan 0.000 0.481 117 D N 1.456 121.516 120.400 -0.566 0.000 2.221 117 D HA -0.158 4.499 4.640 0.028 0.000 0.204 117 D C 2.004 178.156 176.300 -0.246 0.000 0.982 117 D CA 1.385 55.045 54.000 -0.566 0.000 0.857 117 D CB -0.150 40.029 40.800 -1.035 0.000 0.934 117 D HN 0.681 nan 8.370 nan 0.000 0.475 118 K N -0.207 120.093 120.400 -0.167 0.000 2.280 118 K HA -0.140 4.197 4.320 0.028 0.000 0.202 118 K C 1.302 177.887 176.600 -0.026 0.000 1.047 118 K CA 1.446 57.745 56.287 0.020 0.000 0.942 118 K CB -0.419 32.107 32.500 0.043 0.000 0.739 118 K HN 0.166 nan 8.250 nan 0.000 0.457 119 N N 0.604 119.255 118.700 -0.082 0.000 2.550 119 N HA -0.022 4.735 4.740 0.028 0.000 0.186 119 N C 0.566 176.036 175.510 -0.067 0.000 1.110 119 N CA 0.360 53.371 53.050 -0.065 0.000 0.912 119 N CB 0.096 38.538 38.487 -0.074 0.000 0.968 119 N HN 0.257 nan 8.380 nan 0.000 0.448 120 N N 0.233 118.876 118.700 -0.094 0.000 2.203 120 N HA 0.107 4.864 4.740 0.028 0.000 0.207 120 N C -0.510 174.940 175.510 -0.101 0.000 1.130 120 N CA 0.239 53.231 53.050 -0.096 0.000 0.861 120 N CB 0.539 38.954 38.487 -0.120 0.000 1.005 120 N HN 0.106 nan 8.380 nan 0.000 0.507 121 R N 0.303 120.758 120.500 -0.075 0.000 2.854 121 R HA 0.352 4.709 4.340 0.028 0.000 0.271 121 R C -0.679 175.644 176.300 0.038 0.000 0.996 121 R CA -0.721 55.352 56.100 -0.045 0.000 0.961 121 R CB 0.513 30.761 30.300 -0.087 0.000 1.182 121 R HN -0.116 nan 8.270 nan 0.000 0.479 122 N N 0.084 118.831 118.700 0.079 0.000 2.527 122 N HA 0.237 4.994 4.740 0.028 0.000 0.236 122 N C -1.131 174.430 175.510 0.085 0.000 0.999 122 N CA -0.082 53.008 53.050 0.066 0.000 0.935 122 N CB 0.454 38.969 38.487 0.046 0.000 1.132 122 N HN 0.436 nan 8.380 nan 0.000 0.511 123 c N 4.751 123.393 118.600 0.070 0.000 3.465 123 c HA 0.271 4.858 4.570 0.028 0.000 0.193 123 c C -1.083 173.027 174.090 0.032 0.000 1.515 123 c CA -0.926 55.440 56.329 0.062 0.000 1.340 123 c CB 0.563 43.138 42.510 0.107 0.000 1.928 123 c HN 0.620 nan 8.230 nan 0.000 0.510 124 P HA -0.139 nan 4.420 nan 0.000 0.219 124 P C 1.258 178.555 177.300 -0.005 0.000 1.146 124 P CA 1.493 64.596 63.100 0.004 0.000 0.808 124 P CB 0.276 31.976 31.700 -0.001 0.000 0.779 125 K N -0.665 119.729 120.400 -0.009 0.000 2.400 125 K HA 0.299 4.636 4.320 0.028 0.000 0.194 125 K C 1.326 177.917 176.600 -0.016 0.000 1.033 125 K CA 0.605 56.878 56.287 -0.022 0.000 1.021 125 K CB 0.214 32.692 32.500 -0.036 0.000 0.808 125 K HN 0.281 nan 8.250 nan 0.000 0.505 126 G N -0.092 108.710 108.800 0.004 0.000 2.340 126 G HA2 0.001 3.978 3.960 0.028 0.000 0.527 126 G HA3 0.001 3.978 3.960 0.028 0.000 0.527 126 G C -1.633 173.293 174.900 0.044 0.000 1.381 126 G CA -0.946 44.165 45.100 0.018 0.000 1.001 126 G HN -0.126 nan 8.290 nan 0.000 0.626 127 V N -0.273 119.681 119.914 0.067 0.000 2.656 127 V HA 0.797 4.934 4.120 0.028 0.000 0.307 127 V C 0.110 176.272 176.094 0.113 0.000 1.051 127 V CA -0.761 61.614 62.300 0.125 0.000 0.893 127 V CB 1.638 33.566 31.823 0.175 0.000 0.999 127 V HN 1.007 nan 8.190 nan 0.000 0.426 128 V N 2.430 122.428 119.914 0.140 0.000 2.914 128 V HA 0.947 5.084 4.120 0.028 0.000 0.314 128 V C -0.022 176.180 176.094 0.180 0.000 1.084 128 V CA -0.621 61.749 62.300 0.116 0.000 0.963 128 V CB 2.101 33.968 31.823 0.073 0.000 1.025 128 V HN 1.062 nan 8.190 nan 0.000 0.432 129 A N 1.737 124.635 122.820 0.129 0.000 2.356 129 A HA 0.805 5.142 4.320 0.028 0.000 0.310 129 A C -0.522 177.118 177.584 0.093 0.000 1.075 129 A CA -0.496 51.626 52.037 0.142 0.000 0.746 129 A CB 1.867 20.919 19.000 0.087 0.000 1.221 129 A HN 0.717 nan 8.150 nan 0.000 0.443 130 S N 1.952 117.707 115.700 0.091 0.000 2.474 130 S HA 0.624 5.111 4.470 0.028 0.000 0.321 130 S C -0.866 173.771 174.600 0.061 0.000 1.080 130 S CA -0.409 57.828 58.200 0.061 0.000 1.106 130 S CB -0.043 63.180 63.200 0.038 0.000 0.984 130 S HN 0.567 nan 8.310 nan 0.000 0.464 131 L N 4.655 125.914 121.223 0.060 0.000 2.387 131 L HA 0.370 4.727 4.340 0.028 0.000 0.259 131 L C 0.078 176.995 176.870 0.079 0.000 1.050 131 L CA -0.342 54.537 54.840 0.066 0.000 0.922 131 L CB 1.347 43.439 42.059 0.056 0.000 1.280 131 L HN 0.533 nan 8.230 nan 0.000 0.449 132 S N 5.302 121.059 115.700 0.095 0.000 3.965 132 S HA 0.443 4.930 4.470 0.028 0.000 0.195 132 S C -0.110 174.617 174.600 0.212 0.000 1.449 132 S CA -0.334 57.960 58.200 0.156 0.000 0.965 132 S CB -0.434 62.878 63.200 0.187 0.000 1.459 132 S HN 0.395 nan 8.310 nan 0.000 0.476 133 L N -1.964 119.342 121.223 0.138 0.000 2.765 133 L HA 1.055 5.412 4.340 0.028 0.000 0.263 133 L C -0.295 176.642 176.870 0.111 0.000 1.068 133 L CA -0.817 54.099 54.840 0.127 0.000 0.903 133 L CB 0.913 43.053 42.059 0.135 0.000 1.512 133 L HN 0.397 nan 8.230 nan 0.000 0.404 134 G N -1.868 107.011 108.800 0.132 0.000 2.328 134 G HA2 0.616 4.593 3.960 0.028 0.000 0.299 134 G HA3 0.616 4.593 3.960 0.028 0.000 0.299 134 G C -1.098 173.932 174.900 0.217 0.000 1.435 134 G CA 0.268 45.478 45.100 0.183 0.000 0.865 134 G HN 1.425 nan 8.290 nan 0.000 0.601 135 G N -1.432 107.575 108.800 0.344 0.000 2.846 135 G HA2 0.851 4.828 3.960 0.028 0.000 0.299 135 G HA3 0.851 4.828 3.960 0.028 0.000 0.299 135 G C 0.379 175.525 174.900 0.411 0.000 1.242 135 G CA 0.482 45.768 45.100 0.310 0.000 0.800 135 G HN 1.668 nan 8.290 nan 0.000 0.538 136 G N -1.480 107.483 108.800 0.273 0.000 2.636 136 G HA2 0.394 4.371 3.960 0.028 0.000 0.246 136 G HA3 0.394 4.371 3.960 0.028 0.000 0.246 136 G C -0.309 174.697 174.900 0.177 0.000 1.216 136 G CA -0.179 45.000 45.100 0.131 0.000 0.854 136 G HN 0.728 nan 8.290 nan 0.000 0.572 137 Y N 0.569 120.846 120.300 -0.039 0.000 2.810 137 Y HA 0.289 4.856 4.550 0.028 0.000 0.332 137 Y C 0.642 176.549 175.900 0.012 0.000 1.243 137 Y CA 1.020 59.105 58.100 -0.024 0.000 1.537 137 Y CB 0.541 38.960 38.460 -0.069 0.000 1.265 137 Y HN 0.465 nan 8.280 nan 0.000 0.572 138 S N 3.885 119.115 115.700 -0.783 0.000 2.720 138 S HA 0.259 4.746 4.470 0.028 0.000 0.278 138 S C 0.488 174.620 174.600 -0.781 0.000 1.172 138 S CA -0.219 57.632 58.200 -0.581 0.000 1.019 138 S CB 0.609 63.534 63.200 -0.459 0.000 1.049 138 S HN 0.905 nan 8.310 nan 0.000 0.483 139 S N 3.779 119.164 115.700 -0.525 0.000 2.399 139 S HA -0.133 4.354 4.470 0.028 0.000 0.231 139 S C 1.848 176.309 174.600 -0.231 0.000 1.022 139 S CA 1.624 59.645 58.200 -0.298 0.000 0.983 139 S CB -0.831 62.349 63.200 -0.032 0.000 0.803 139 S HN 0.942 nan 8.310 nan 0.000 0.480 140 S N 1.796 117.366 115.700 -0.217 0.000 2.383 140 S HA 0.004 4.491 4.470 0.028 0.000 0.227 140 S C 1.874 176.331 174.600 -0.239 0.000 1.026 140 S CA 0.947 59.039 58.200 -0.180 0.000 0.981 140 S CB -0.969 62.151 63.200 -0.133 0.000 0.818 140 S HN 0.388 nan 8.310 nan 0.000 0.472 141 V N 3.241 122.927 119.914 -0.380 0.000 2.358 141 V HA -0.161 3.976 4.120 0.028 0.000 0.246 141 V C 2.399 178.321 176.094 -0.286 0.000 1.047 141 V CA 1.949 63.996 62.300 -0.422 0.000 1.035 141 V CB -1.096 30.270 31.823 -0.761 0.000 0.658 141 V HN 0.402 nan 8.190 nan 0.000 0.452 142 N N 0.050 118.573 118.700 -0.296 0.000 2.120 142 N HA -0.158 4.599 4.740 0.028 0.000 0.188 142 N C 2.133 177.569 175.510 -0.124 0.000 1.024 142 N CA 1.798 54.734 53.050 -0.189 0.000 0.852 142 N CB -0.585 37.788 38.487 -0.190 0.000 1.003 142 N HN 0.418 nan 8.380 nan 0.000 0.424 143 S N -0.001 115.624 115.700 -0.125 0.000 2.382 143 S HA -0.018 4.469 4.470 0.028 0.000 0.228 143 S C 1.921 176.475 174.600 -0.076 0.000 1.027 143 S CA 1.207 59.358 58.200 -0.082 0.000 0.991 143 S CB -0.288 62.867 63.200 -0.074 0.000 0.823 143 S HN 0.395 nan 8.310 nan 0.000 0.469 144 A N 1.320 124.082 122.820 -0.096 0.000 1.902 144 A HA 0.184 4.521 4.320 0.028 0.000 0.217 144 A C 2.470 180.014 177.584 -0.067 0.000 1.181 144 A CA 1.857 53.845 52.037 -0.081 0.000 0.623 144 A CB -1.386 17.556 19.000 -0.095 0.000 0.818 144 A HN 0.753 nan 8.150 nan 0.000 0.443 145 A N -0.172 122.604 122.820 -0.073 0.000 1.902 145 A HA 0.167 4.504 4.320 0.028 0.000 0.217 145 A C 2.495 180.056 177.584 -0.038 0.000 1.181 145 A CA 2.054 54.061 52.037 -0.051 0.000 0.623 145 A CB -0.984 17.986 19.000 -0.050 0.000 0.818 145 A HN 1.057 nan 8.150 nan 0.000 0.443 146 A N -0.178 122.618 122.820 -0.040 0.000 1.902 146 A HA -0.169 4.168 4.320 0.028 0.000 0.217 146 A C 2.253 179.821 177.584 -0.028 0.000 1.181 146 A CA 1.516 53.536 52.037 -0.027 0.000 0.623 146 A CB -0.461 18.524 19.000 -0.025 0.000 0.818 146 A HN 0.554 nan 8.150 nan 0.000 0.443 147 R N -1.244 119.234 120.500 -0.036 0.000 2.081 147 R HA -0.103 4.254 4.340 0.028 0.000 0.235 147 R C 2.119 178.395 176.300 -0.040 0.000 1.131 147 R CA 1.377 57.455 56.100 -0.036 0.000 0.960 147 R CB -0.603 29.673 30.300 -0.041 0.000 0.856 147 R HN 0.482 nan 8.270 nan 0.000 0.436 148 L N 1.465 122.661 121.223 -0.045 0.000 2.012 148 L HA -0.228 4.129 4.340 0.028 0.000 0.210 148 L C 2.415 179.262 176.870 -0.039 0.000 1.073 148 L CA 1.907 56.715 54.840 -0.053 0.000 0.748 148 L CB -0.674 41.353 42.059 -0.054 0.000 0.891 148 L HN 0.074 nan 8.230 nan 0.000 0.431 149 Q N -0.785 119.001 119.800 -0.024 0.000 2.050 149 Q HA -0.220 4.137 4.340 0.028 0.000 0.202 149 Q C 2.513 178.506 176.000 -0.012 0.000 0.980 149 Q CA 2.370 58.166 55.803 -0.011 0.000 0.840 149 Q CB -0.713 28.023 28.738 -0.003 0.000 0.898 149 Q HN 0.582 nan 8.270 nan 0.000 0.424 150 S N -0.623 115.067 115.700 -0.016 0.000 2.383 150 S HA -0.183 4.304 4.470 0.028 0.000 0.229 150 S C 1.861 176.450 174.600 -0.019 0.000 1.030 150 S CA 1.689 59.880 58.200 -0.015 0.000 1.002 150 S CB -0.658 62.532 63.200 -0.016 0.000 0.829 150 S HN 0.665 nan 8.310 nan 0.000 0.467 151 S N -0.192 115.491 115.700 -0.028 0.000 2.515 151 S HA 0.273 4.760 4.470 0.028 0.000 0.231 151 S C 1.357 175.940 174.600 -0.028 0.000 0.987 151 S CA 1.015 59.194 58.200 -0.035 0.000 0.936 151 S CB -0.452 62.715 63.200 -0.055 0.000 0.766 151 S HN 1.452 nan 8.310 nan 0.000 0.528 152 G N -0.385 108.404 108.800 -0.018 0.000 2.181 152 G HA2 -0.099 3.878 3.960 0.028 0.000 0.152 152 G HA3 -0.099 3.878 3.960 0.028 0.000 0.152 152 G C -0.341 174.560 174.900 0.002 0.000 1.026 152 G CA -0.255 44.840 45.100 -0.007 0.000 0.699 152 G HN 0.690 nan 8.290 nan 0.000 0.497 153 V N 1.869 121.782 119.914 -0.001 0.000 2.495 153 V HA 0.657 4.794 4.120 0.028 0.000 0.298 153 V C 0.678 176.785 176.094 0.022 0.000 1.031 153 V CA -1.022 61.287 62.300 0.014 0.000 0.871 153 V CB 1.836 33.652 31.823 -0.011 0.000 0.988 153 V HN 0.426 nan 8.190 nan 0.000 0.432 154 M N 5.810 125.433 119.600 0.038 0.000 2.266 154 M HA 0.280 4.777 4.480 0.028 0.000 0.340 154 M C -0.947 175.379 176.300 0.044 0.000 1.486 154 M CA 0.253 55.577 55.300 0.041 0.000 1.209 154 M CB 0.585 33.213 32.600 0.048 0.000 1.714 154 M HN 0.444 nan 8.290 nan 0.000 0.459 155 V N 5.915 125.849 119.914 0.034 0.000 2.364 155 V HA 0.570 4.707 4.120 0.028 0.000 0.272 155 V C 0.313 176.428 176.094 0.036 0.000 1.036 155 V CA -0.762 61.557 62.300 0.032 0.000 0.880 155 V CB 0.777 32.609 31.823 0.015 0.000 0.991 155 V HN 0.902 nan 8.190 nan 0.000 0.460 156 A N 5.502 128.348 122.820 0.043 0.000 2.303 156 A HA 0.877 5.214 4.320 0.028 0.000 0.320 156 A C -0.463 177.146 177.584 0.042 0.000 1.192 156 A CA -0.525 51.538 52.037 0.043 0.000 0.821 156 A CB 1.529 20.560 19.000 0.052 0.000 1.188 156 A HN 1.311 nan 8.150 nan 0.000 0.492 157 V N -0.042 119.893 119.914 0.034 0.000 2.823 157 V HA 0.915 5.052 4.120 0.028 0.000 0.312 157 V C 0.238 176.351 176.094 0.032 0.000 1.072 157 V CA -0.527 61.795 62.300 0.037 0.000 0.937 157 V CB 1.232 33.073 31.823 0.030 0.000 1.013 157 V HN 1.710 nan 8.190 nan 0.000 0.430 158 A N 2.899 125.746 122.820 0.046 0.000 2.477 158 A HA 0.706 5.043 4.320 0.028 0.000 0.246 158 A C 1.463 179.053 177.584 0.011 0.000 1.078 158 A CA 0.233 52.294 52.037 0.040 0.000 0.770 158 A CB 0.710 19.748 19.000 0.063 0.000 1.011 158 A HN 2.142 nan 8.150 nan 0.000 0.494 159 A N 2.158 124.967 122.820 -0.017 0.000 2.015 159 A HA 0.453 4.790 4.320 0.028 0.000 0.219 159 A C 1.473 179.009 177.584 -0.081 0.000 1.163 159 A CA 1.587 53.595 52.037 -0.047 0.000 0.646 159 A CB -0.845 18.099 19.000 -0.093 0.000 0.806 159 A HN 2.837 nan 8.150 nan 0.000 0.448 160 G N -1.609 107.151 108.800 -0.067 0.000 2.539 160 G HA2 0.015 3.992 3.960 0.028 0.000 0.686 160 G HA3 0.015 3.992 3.960 0.028 0.000 0.686 160 G C -0.772 174.083 174.900 -0.075 0.000 1.258 160 G CA -0.235 44.772 45.100 -0.154 0.000 0.846 160 G HN 0.232 nan 8.290 nan 0.000 0.647 161 N N 0.898 119.551 118.700 -0.079 0.000 2.458 161 N HA 0.163 4.920 4.740 0.028 0.000 0.274 161 N C 0.775 176.309 175.510 0.040 0.000 1.242 161 N CA -0.360 52.735 53.050 0.075 0.000 0.904 161 N CB 0.317 38.769 38.487 -0.058 0.000 1.206 161 N HN 0.530 nan 8.380 nan 0.000 0.510 162 N N 0.749 119.411 118.700 -0.064 0.000 2.236 162 N HA -0.001 4.756 4.740 0.028 0.000 0.196 162 N C -0.044 175.496 175.510 0.050 0.000 1.114 162 N CA -0.050 52.977 53.050 -0.039 0.000 0.859 162 N CB 0.340 38.737 38.487 -0.151 0.000 0.982 162 N HN 0.363 nan 8.380 nan 0.000 0.493 163 N N 0.664 119.421 118.700 0.095 0.000 2.714 163 N HA -0.236 4.521 4.740 0.028 0.000 0.252 163 N C -0.842 174.782 175.510 0.189 0.000 1.014 163 N CA 0.205 53.368 53.050 0.189 0.000 0.735 163 N CB -0.524 38.080 38.487 0.195 0.000 0.924 163 N HN 0.343 nan 8.380 nan 0.000 0.540 164 A N 0.113 122.855 122.820 -0.131 0.000 2.564 164 A HA 0.408 4.745 4.320 0.028 0.000 0.288 164 A C -1.015 176.075 177.584 -0.825 0.000 1.164 164 A CA -0.636 51.232 52.037 -0.281 0.000 0.712 164 A CB 1.241 20.264 19.000 0.038 0.000 1.303 164 A HN 0.306 nan 8.150 nan 0.000 0.418 165 D N 0.963 121.055 120.400 -0.514 0.000 2.371 165 D HA 0.342 4.999 4.640 0.028 0.000 0.256 165 D C 1.215 177.492 176.300 -0.039 0.000 1.193 165 D CA 0.731 54.526 54.000 -0.341 0.000 0.881 165 D CB 1.452 42.232 40.800 -0.035 0.000 1.143 165 D HN 0.580 nan 8.370 nan 0.000 0.473 166 A N 5.101 127.899 122.820 -0.035 0.000 2.248 166 A HA -0.157 4.180 4.320 0.028 0.000 0.210 166 A C 2.041 179.744 177.584 0.199 0.000 1.174 166 A CA 0.654 52.778 52.037 0.146 0.000 0.750 166 A CB -0.352 18.671 19.000 0.038 0.000 0.780 166 A HN 0.763 nan 8.150 nan 0.000 0.478 167 R N -0.136 120.429 120.500 0.108 0.000 2.200 167 R HA -0.106 4.251 4.340 0.028 0.000 0.234 167 R C 0.569 176.902 176.300 0.055 0.000 1.127 167 R CA 1.855 58.000 56.100 0.075 0.000 0.989 167 R CB -0.681 29.633 30.300 0.023 0.000 0.869 167 R HN 0.559 nan 8.270 nan 0.000 0.459 168 N N -0.789 117.912 118.700 0.001 0.000 2.268 168 N HA 0.109 4.866 4.740 0.028 0.000 0.204 168 N C -1.141 174.089 175.510 -0.466 0.000 1.124 168 N CA -0.154 52.752 53.050 -0.239 0.000 0.838 168 N CB 0.350 38.604 38.487 -0.387 0.000 0.994 168 N HN 0.151 nan 8.380 nan 0.000 0.489 169 Y N -0.896 119.491 120.300 0.144 0.000 2.545 169 Y HA 0.520 5.088 4.550 0.030 0.000 0.348 169 Y C -0.187 175.771 175.900 0.096 0.000 1.002 169 Y CA -1.031 57.141 58.100 0.121 0.000 1.039 169 Y CB 1.934 40.436 38.460 0.070 0.000 1.271 169 Y HN -0.270 nan 8.280 nan 0.000 0.467 170 S N 2.351 118.168 115.700 0.196 0.000 2.536 170 S HA 0.337 4.824 4.470 0.028 0.000 0.287 170 S C -2.426 172.198 174.600 0.039 0.000 1.101 170 S CA -1.292 56.914 58.200 0.011 0.000 0.950 170 S CB 2.127 65.181 63.200 -0.243 0.000 1.056 170 S HN 0.480 nan 8.310 nan 0.000 0.481 171 P HA 0.141 nan 4.420 nan 0.000 0.249 171 P C 0.983 178.292 177.300 0.016 0.000 1.241 171 P CA 0.125 63.202 63.100 -0.039 0.000 0.781 171 P CB -0.155 31.518 31.700 -0.044 0.000 1.088 172 A N 1.757 124.615 122.820 0.063 0.000 1.958 172 A HA -0.217 4.120 4.320 0.028 0.000 0.221 172 A C 2.298 179.927 177.584 0.074 0.000 1.178 172 A CA 2.502 54.580 52.037 0.068 0.000 0.642 172 A CB -1.479 17.576 19.000 0.093 0.000 0.816 172 A HN 0.427 nan 8.150 nan 0.000 0.453 173 S N -0.586 115.178 115.700 0.107 0.000 2.603 173 S HA 0.088 4.575 4.470 0.028 0.000 0.220 173 S C 0.562 175.221 174.600 0.099 0.000 0.967 173 S CA 0.492 58.769 58.200 0.129 0.000 0.920 173 S CB -0.204 63.135 63.200 0.232 0.000 0.773 173 S HN 0.503 nan 8.310 nan 0.000 0.529 174 E N 3.171 123.402 120.200 0.052 0.000 2.265 174 E HA 0.233 4.600 4.350 0.028 0.000 0.272 174 E C -1.877 174.743 176.600 0.033 0.000 1.067 174 E CA -2.323 54.095 56.400 0.031 0.000 0.900 174 E CB 0.844 30.540 29.700 -0.007 0.000 1.017 174 E HN 0.104 nan 8.360 nan 0.000 0.431 175 P HA -0.124 nan 4.420 nan 0.000 0.218 175 P C 0.771 178.086 177.300 0.026 0.000 1.149 175 P CA 1.309 64.430 63.100 0.034 0.000 0.817 175 P CB 0.184 31.905 31.700 0.034 0.000 0.785 176 S N -1.696 114.016 115.700 0.020 0.000 2.562 176 S HA 0.085 4.572 4.470 0.028 0.000 0.221 176 S C 0.855 175.466 174.600 0.017 0.000 0.975 176 S CA -0.056 58.155 58.200 0.017 0.000 0.918 176 S CB -1.274 61.932 63.200 0.011 0.000 0.772 176 S HN 0.056 nan 8.310 nan 0.000 0.531 177 V N -1.863 118.060 119.914 0.016 0.000 3.096 177 V HA 0.610 4.747 4.120 0.028 0.000 0.319 177 V C 0.182 176.290 176.094 0.023 0.000 1.082 177 V CA -1.460 60.851 62.300 0.018 0.000 1.022 177 V CB 0.917 32.747 31.823 0.011 0.000 1.103 177 V HN 0.258 nan 8.190 nan 0.000 0.455 178 c N 2.322 120.938 118.600 0.027 0.000 2.256 178 c HA 0.622 5.209 4.570 0.028 0.000 0.333 178 c C 0.720 174.819 174.090 0.015 0.000 1.183 178 c CA 0.111 56.457 56.329 0.027 0.000 1.692 178 c CB -0.973 41.561 42.510 0.041 0.000 2.274 178 c HN 1.014 nan 8.230 nan 0.000 0.509 179 T N 5.338 119.892 114.554 -0.000 0.000 2.743 179 T HA 0.405 4.772 4.350 0.028 0.000 0.293 179 T C -0.218 174.438 174.700 -0.073 0.000 0.945 179 T CA -0.207 61.880 62.100 -0.022 0.000 1.030 179 T CB 0.889 69.748 68.868 -0.016 0.000 0.912 179 T HN 0.482 nan 8.240 nan 0.000 0.483 180 V N 3.463 123.330 119.914 -0.078 0.000 2.357 180 V HA 0.647 4.784 4.120 0.028 0.000 0.284 180 V C 0.870 176.843 176.094 -0.201 0.000 1.018 180 V CA -0.843 61.383 62.300 -0.123 0.000 0.841 180 V CB 1.417 33.227 31.823 -0.022 0.000 0.991 180 V HN 1.000 nan 8.190 nan 0.000 0.437 181 G N 3.037 111.531 108.800 -0.509 0.000 2.547 181 G HA2 0.702 4.679 3.960 0.028 0.000 0.291 181 G HA3 0.702 4.679 3.960 0.028 0.000 0.291 181 G C -0.389 174.456 174.900 -0.092 0.000 1.211 181 G CA -0.150 44.616 45.100 -0.557 0.000 0.950 181 G HN 1.076 nan 8.290 nan 0.000 0.504 182 A N -0.192 122.758 122.820 0.217 0.000 2.350 182 A HA 0.808 5.145 4.320 0.028 0.000 0.324 182 A C 0.238 178.015 177.584 0.322 0.000 1.118 182 A CA -0.119 52.090 52.037 0.286 0.000 0.783 182 A CB 1.419 20.586 19.000 0.278 0.000 1.236 182 A HN 1.608 nan 8.150 nan 0.000 0.457 183 S N 0.801 116.663 115.700 0.269 0.000 2.638 183 S HA 0.791 5.278 4.470 0.028 0.000 0.302 183 S C -0.776 173.969 174.600 0.241 0.000 1.096 183 S CA -0.456 57.849 58.200 0.173 0.000 0.953 183 S CB 1.601 64.891 63.200 0.151 0.000 1.107 183 S HN 0.859 nan 8.310 nan 0.000 0.503 184 D N -0.951 119.502 120.400 0.088 0.000 2.494 184 D HA 0.320 4.977 4.640 0.028 0.000 0.259 184 D C 1.088 177.053 176.300 -0.559 0.000 1.109 184 D CA -1.096 52.861 54.000 -0.071 0.000 1.040 184 D CB 0.598 41.351 40.800 -0.078 0.000 1.175 184 D HN 0.682 nan 8.370 nan 0.000 0.584 185 R N -1.012 118.690 120.500 -1.330 0.000 2.316 185 R HA -0.056 4.301 4.340 0.028 0.000 0.202 185 R C 0.214 175.903 176.300 -1.018 0.000 1.029 185 R CA 0.893 55.910 56.100 -1.806 0.000 1.018 185 R CB -0.581 28.451 30.300 -2.114 0.000 0.888 185 R HN 0.398 nan 8.270 nan 0.000 0.471 186 Y N 1.106 121.181 120.300 -0.375 0.000 2.571 186 Y HA 0.230 4.789 4.550 0.015 0.000 0.275 186 Y C -0.269 175.541 175.900 -0.150 0.000 1.179 186 Y CA -0.838 57.135 58.100 -0.212 0.000 1.242 186 Y CB 0.332 38.687 38.460 -0.176 0.000 1.126 186 Y HN 0.068 nan 8.280 nan 0.000 0.524 187 D N 0.366 120.726 120.400 -0.067 0.000 2.945 187 D HA -0.211 4.446 4.640 0.028 0.000 0.225 187 D C -0.160 176.106 176.300 -0.057 0.000 1.158 187 D CA 0.590 54.565 54.000 -0.041 0.000 0.805 187 D CB -0.898 39.884 40.800 -0.029 0.000 1.098 187 D HN 0.412 nan 8.370 nan 0.000 0.426 188 R N 0.309 120.779 120.500 -0.049 0.000 2.457 188 R HA 0.413 4.770 4.340 0.028 0.000 0.284 188 R C 0.833 177.068 176.300 -0.107 0.000 1.024 188 R CA -0.820 55.235 56.100 -0.075 0.000 1.025 188 R CB 1.370 31.641 30.300 -0.048 0.000 1.063 188 R HN 0.047 nan 8.270 nan 0.000 0.493 189 R N 1.483 121.888 120.500 -0.157 0.000 2.537 189 R HA -0.020 4.337 4.340 0.028 0.000 0.281 189 R C -0.577 175.644 176.300 -0.131 0.000 0.988 189 R CA 0.305 56.314 56.100 -0.151 0.000 1.077 189 R CB 0.459 30.674 30.300 -0.142 0.000 0.932 189 R HN 0.571 nan 8.270 nan 0.000 0.409 190 S N 2.370 117.964 115.700 -0.178 0.000 2.558 190 S HA -0.071 4.416 4.470 0.028 0.000 0.288 190 S C 1.441 175.733 174.600 -0.514 0.000 1.318 190 S CA 0.062 57.992 58.200 -0.449 0.000 1.056 190 S CB 1.283 63.956 63.200 -0.878 0.000 0.853 190 S HN 0.825 nan 8.310 nan 0.000 0.505 191 S N 2.204 117.670 115.700 -0.390 0.000 2.419 191 S HA -0.160 4.327 4.470 0.028 0.000 0.233 191 S C 1.302 175.859 174.600 -0.072 0.000 1.016 191 S CA 1.136 59.248 58.200 -0.146 0.000 0.974 191 S CB -0.659 62.535 63.200 -0.010 0.000 0.786 191 S HN 0.831 nan 8.310 nan 0.000 0.492 192 F N 1.409 121.410 119.950 0.085 0.000 2.776 192 F HA 0.507 5.049 4.527 0.025 0.000 0.300 192 F C 0.891 176.740 175.800 0.082 0.000 1.116 192 F CA -0.723 57.319 58.000 0.070 0.000 1.375 192 F CB -0.863 38.162 39.000 0.042 0.000 1.109 192 F HN 0.097 nan 8.300 nan 0.000 0.585 193 S N 1.669 117.293 115.700 -0.128 0.000 2.533 193 S HA 0.116 4.603 4.470 0.028 0.000 0.282 193 S C 0.249 174.952 174.600 0.173 0.000 1.304 193 S CA -0.452 57.804 58.200 0.093 0.000 1.063 193 S CB -0.348 62.899 63.200 0.078 0.000 0.881 193 S HN 0.501 nan 8.310 nan 0.000 0.493 194 N N 2.172 120.916 118.700 0.073 0.000 2.297 194 N HA 0.357 5.113 4.740 0.028 0.000 0.232 194 N C -0.622 174.920 175.510 0.054 0.000 1.311 194 N CA 0.269 53.269 53.050 -0.084 0.000 0.897 194 N CB 0.311 38.683 38.487 -0.192 0.000 1.137 194 N HN 0.743 nan 8.380 nan 0.000 0.449 195 Y N -2.924 117.433 120.300 0.095 0.000 2.967 195 Y HA 0.781 5.347 4.550 0.028 0.000 0.311 195 Y C 0.014 175.976 175.900 0.103 0.000 1.555 195 Y CA -0.870 57.308 58.100 0.130 0.000 1.084 195 Y CB 0.668 39.233 38.460 0.175 0.000 1.508 195 Y HN 0.720 nan 8.280 nan 0.000 0.457 196 G N -0.177 108.856 108.800 0.388 0.000 2.423 196 G HA2 0.171 4.148 3.960 0.028 0.000 0.684 196 G HA3 0.171 4.148 3.960 0.028 0.000 0.684 196 G C 0.329 175.321 174.900 0.154 0.000 1.309 196 G CA -0.082 45.166 45.100 0.248 0.000 0.950 196 G HN 1.585 nan 8.290 nan 0.000 0.587 197 S N -1.292 114.478 115.700 0.116 0.000 2.419 197 S HA -0.130 4.357 4.470 0.028 0.000 0.235 197 S C 2.589 177.227 174.600 0.063 0.000 1.019 197 S CA 3.040 61.288 58.200 0.079 0.000 0.982 197 S CB -0.583 62.656 63.200 0.065 0.000 0.789 197 S HN 2.157 nan 8.310 nan 0.000 0.490 198 V N -1.285 118.665 119.914 0.060 0.000 2.970 198 V HA 0.292 4.429 4.120 0.028 0.000 0.260 198 V C 0.822 176.932 176.094 0.028 0.000 1.100 198 V CA 0.033 62.361 62.300 0.047 0.000 1.122 198 V CB -1.239 30.617 31.823 0.056 0.000 0.721 198 V HN 0.315 nan 8.190 nan 0.000 0.483 199 L N 1.911 123.146 121.223 0.020 0.000 2.456 199 L HA 0.256 4.613 4.340 0.028 0.000 0.272 199 L C 1.283 178.149 176.870 -0.006 0.000 1.189 199 L CA 0.887 55.707 54.840 -0.034 0.000 0.846 199 L CB 0.347 42.355 42.059 -0.086 0.000 1.111 199 L HN 0.241 nan 8.230 nan 0.000 0.475 200 D N 1.994 122.377 120.400 -0.027 0.000 2.422 200 D HA 0.242 4.899 4.640 0.028 0.000 0.218 200 D C -0.077 176.242 176.300 0.031 0.000 1.047 200 D CA 0.556 54.564 54.000 0.014 0.000 0.885 200 D CB 1.321 42.133 40.800 0.021 0.000 1.035 200 D HN 0.256 nan 8.370 nan 0.000 0.502 201 I N -0.611 119.945 120.570 -0.024 0.000 2.897 201 I HA 0.278 4.465 4.170 0.028 0.000 0.299 201 I C -2.016 174.044 176.117 -0.095 0.000 1.527 201 I CA -0.684 60.642 61.300 0.044 0.000 0.979 201 I CB 1.910 39.949 38.000 0.065 0.000 1.360 201 I HN -0.353 nan 8.210 nan 0.000 0.495 202 F N 3.428 123.412 119.950 0.057 0.000 2.492 202 F HA 0.880 5.424 4.527 0.028 0.000 0.327 202 F C 0.766 176.592 175.800 0.043 0.000 1.079 202 F CA -0.187 57.845 58.000 0.053 0.000 0.967 202 F CB 2.194 41.221 39.000 0.046 0.000 1.169 202 F HN 0.496 nan 8.300 nan 0.000 0.472 203 G N 1.273 110.185 108.800 0.187 0.000 2.680 203 G HA2 0.614 4.591 3.960 0.028 0.000 0.290 203 G HA3 0.614 4.591 3.960 0.028 0.000 0.290 203 G C -3.258 171.633 174.900 -0.016 0.000 1.355 203 G CA -2.090 43.040 45.100 0.051 0.000 0.903 203 G HN 0.226 nan 8.290 nan 0.000 0.474 204 P HA 0.188 nan 4.420 nan 0.000 0.260 204 P C 0.647 177.860 177.300 -0.145 0.000 1.185 204 P CA 0.611 63.481 63.100 -0.383 0.000 0.763 204 P CB 1.185 32.130 31.700 -1.258 0.000 0.776 205 G N 1.815 110.735 108.800 0.200 0.000 3.040 205 G HA2 0.044 4.021 3.960 0.028 0.000 0.214 205 G HA3 0.044 4.021 3.960 0.028 0.000 0.214 205 G C -0.129 175.044 174.900 0.454 0.000 1.093 205 G CA 0.120 45.410 45.100 0.317 0.000 0.931 205 G HN 0.414 nan 8.290 nan 0.000 0.632 206 T N 1.568 116.427 114.554 0.508 0.000 2.767 206 T HA 0.483 4.850 4.350 0.028 0.000 0.284 206 T C 0.372 175.372 174.700 0.500 0.000 0.973 206 T CA 0.100 62.482 62.100 0.470 0.000 0.996 206 T CB 1.331 70.393 68.868 0.323 0.000 0.927 206 T HN 0.235 nan 8.240 nan 0.000 0.456 207 S N 2.382 118.292 115.700 0.351 0.000 3.766 207 S HA -0.108 4.379 4.470 0.028 0.000 0.416 207 S C -0.061 174.773 174.600 0.390 0.000 0.902 207 S CA -0.148 58.240 58.200 0.314 0.000 1.283 207 S CB -1.171 62.185 63.200 0.261 0.000 0.891 207 S HN 0.573 nan 8.310 nan 0.000 0.556 208 I N 1.937 122.670 120.570 0.273 0.000 2.307 208 I HA 0.345 4.532 4.170 0.028 0.000 0.289 208 I C 0.272 176.506 176.117 0.196 0.000 1.021 208 I CA -0.727 60.690 61.300 0.195 0.000 1.224 208 I CB 1.038 39.180 38.000 0.237 0.000 1.376 208 I HN 0.381 nan 8.210 nan 0.000 0.470 209 L N 6.589 127.855 121.223 0.071 0.000 2.367 209 L HA 0.476 4.833 4.340 0.028 0.000 0.275 209 L C 0.252 176.927 176.870 -0.325 0.000 1.129 209 L CA 1.069 55.877 54.840 -0.054 0.000 0.839 209 L CB 0.901 42.943 42.059 -0.029 0.000 1.133 209 L HN 0.740 nan 8.230 nan 0.000 0.453 210 S N 1.592 116.932 115.700 -0.599 0.000 2.727 210 S HA 0.613 5.100 4.470 0.028 0.000 0.278 210 S C -0.784 173.366 174.600 -0.750 0.000 1.186 210 S CA -0.085 57.559 58.200 -0.926 0.000 0.836 210 S CB 0.831 63.336 63.200 -1.159 0.000 1.186 210 S HN 0.883 nan 8.310 nan 0.000 0.499 211 T N 0.528 114.746 114.554 -0.561 0.000 2.900 211 T HA 0.393 4.760 4.350 0.028 0.000 0.307 211 T C -0.407 174.366 174.700 0.122 0.000 1.065 211 T CA -0.231 61.666 62.100 -0.338 0.000 1.105 211 T CB 0.357 68.848 68.868 -0.629 0.000 0.979 211 T HN 0.546 nan 8.240 nan 0.000 0.544 212 W N 2.300 123.605 121.300 0.008 0.000 3.047 212 W HA 0.497 5.176 4.660 0.032 0.000 0.341 212 W C -0.452 176.171 176.519 0.173 0.000 1.225 212 W CA -1.647 55.763 57.345 0.109 0.000 1.150 212 W CB 1.621 31.135 29.460 0.090 0.000 1.470 212 W HN 0.926 nan 8.180 nan 0.000 0.578 213 I N 0.707 121.161 120.570 -0.194 0.000 3.060 213 I HA 0.495 4.682 4.170 0.028 0.000 0.285 213 I C 1.132 177.316 176.117 0.113 0.000 1.190 213 I CA 0.987 62.251 61.300 -0.060 0.000 1.363 213 I CB 0.160 38.027 38.000 -0.221 0.000 1.396 213 I HN 0.757 nan 8.210 nan 0.000 0.607 214 G N 2.265 111.100 108.800 0.059 0.000 2.176 214 G HA2 -0.045 3.932 3.960 0.028 0.000 0.252 214 G HA3 -0.045 3.932 3.960 0.028 0.000 0.252 214 G C 0.954 175.850 174.900 -0.006 0.000 1.024 214 G CA 0.318 45.444 45.100 0.044 0.000 0.755 214 G HN 2.259 nan 8.290 nan 0.000 0.507 215 G N -1.579 107.166 108.800 -0.093 0.000 2.221 215 G HA2 0.103 4.080 3.960 0.028 0.000 0.265 215 G HA3 0.103 4.080 3.960 0.028 0.000 0.265 215 G C 0.776 175.557 174.900 -0.198 0.000 1.041 215 G CA 1.565 46.390 45.100 -0.458 0.000 0.807 215 G HN 2.412 nan 8.290 nan 0.000 0.502 216 S N -1.312 114.479 115.700 0.152 0.000 2.776 216 S HA 0.937 5.424 4.470 0.028 0.000 0.306 216 S C 0.032 174.809 174.600 0.294 0.000 1.114 216 S CA 0.463 58.789 58.200 0.210 0.000 0.973 216 S CB 2.434 65.752 63.200 0.198 0.000 1.250 216 S HN 1.685 nan 8.310 nan 0.000 0.549 217 T N -1.825 112.813 114.554 0.139 0.000 2.883 217 T HA 0.868 5.235 4.350 0.028 0.000 0.301 217 T C -1.053 173.618 174.700 -0.048 0.000 1.158 217 T CA -0.963 61.137 62.100 0.000 0.000 1.007 217 T CB 1.612 70.375 68.868 -0.175 0.000 1.186 217 T HN 0.894 nan 8.240 nan 0.000 0.499 218 R N -0.123 120.328 120.500 -0.081 0.000 2.712 218 R HA 0.703 5.060 4.340 0.028 0.000 0.272 218 R C -1.398 174.882 176.300 -0.033 0.000 1.032 218 R CA -0.889 55.119 56.100 -0.153 0.000 0.874 218 R CB 1.772 31.816 30.300 -0.427 0.000 1.256 218 R HN 0.735 nan 8.270 nan 0.000 0.468 219 S N 1.450 117.110 115.700 -0.066 0.000 2.437 219 S HA 0.756 5.243 4.470 0.028 0.000 0.305 219 S C -0.315 174.236 174.600 -0.083 0.000 1.109 219 S CA -0.647 57.566 58.200 0.022 0.000 1.099 219 S CB 0.160 63.381 63.200 0.035 0.000 1.004 219 S HN 0.471 nan 8.310 nan 0.000 0.475 220 I N 1.024 121.538 120.570 -0.094 0.000 3.264 220 I HA 0.783 4.970 4.170 0.028 0.000 0.315 220 I C -0.713 175.381 176.117 -0.039 0.000 1.154 220 I CA -0.928 60.269 61.300 -0.171 0.000 0.962 220 I CB 2.114 39.904 38.000 -0.352 0.000 1.265 220 I HN 0.421 nan 8.210 nan 0.000 0.463 221 S N 0.297 115.959 115.700 -0.062 0.000 2.542 221 S HA 0.987 5.474 4.470 0.028 0.000 0.293 221 S C -0.293 174.189 174.600 -0.197 0.000 1.089 221 S CA -0.355 57.853 58.200 0.013 0.000 0.961 221 S CB 1.757 65.014 63.200 0.096 0.000 1.062 221 S HN 1.318 nan 8.310 nan 0.000 0.483 222 G N 0.314 109.084 108.800 -0.051 0.000 2.340 222 G HA2 0.300 4.277 3.960 0.028 0.000 0.300 222 G HA3 0.300 4.277 3.960 0.028 0.000 0.300 222 G C 0.340 175.387 174.900 0.245 0.000 1.488 222 G CA -0.024 44.956 45.100 -0.200 0.000 0.878 222 G HN 0.720 nan 8.290 nan 0.000 0.618 223 T N -1.733 112.989 114.554 0.280 0.000 2.977 223 T HA -0.047 4.320 4.350 0.028 0.000 0.271 223 T C 2.301 177.097 174.700 0.160 0.000 1.105 223 T CA 2.273 64.511 62.100 0.230 0.000 1.116 223 T CB -0.185 68.779 68.868 0.160 0.000 0.878 223 T HN 0.527 nan 8.240 nan 0.000 0.509 224 S N 1.385 117.169 115.700 0.141 0.000 2.419 224 S HA -0.001 4.486 4.470 0.028 0.000 0.235 224 S C 1.731 176.467 174.600 0.227 0.000 1.019 224 S CA 1.338 59.661 58.200 0.205 0.000 0.982 224 S CB -0.384 62.991 63.200 0.293 0.000 0.789 224 S HN 0.386 nan 8.310 nan 0.000 0.490 225 M N 0.717 120.453 119.600 0.226 0.000 2.394 225 M HA 0.317 4.814 4.480 0.028 0.000 0.266 225 M C 2.174 178.657 176.300 0.305 0.000 1.098 225 M CA 0.619 56.077 55.300 0.263 0.000 1.149 225 M CB -0.729 32.037 32.600 0.277 0.000 1.369 225 M HN 0.279 nan 8.290 nan 0.000 0.450 226 A N -0.580 122.392 122.820 0.254 0.000 1.897 226 A HA -0.100 4.237 4.320 0.028 0.000 0.215 226 A C 2.240 179.942 177.584 0.196 0.000 1.181 226 A CA 2.043 54.210 52.037 0.216 0.000 0.620 226 A CB -1.184 17.907 19.000 0.152 0.000 0.821 226 A HN 0.426 nan 8.150 nan 0.000 0.443 227 T N 1.027 115.668 114.554 0.146 0.000 2.635 227 T HA -0.108 4.259 4.350 0.028 0.000 0.267 227 T C -0.262 174.491 174.700 0.089 0.000 1.040 227 T CA 1.879 64.040 62.100 0.102 0.000 1.156 227 T CB -1.192 67.728 68.868 0.087 0.000 0.863 227 T HN 0.497 nan 8.240 nan 0.000 0.430 228 P HA -0.090 nan 4.420 nan 0.000 0.222 228 P C 1.164 178.435 177.300 -0.048 0.000 1.147 228 P CA 1.181 64.277 63.100 -0.006 0.000 0.790 228 P CB -0.205 31.464 31.700 -0.051 0.000 0.780 229 H N -0.322 118.728 119.070 -0.032 0.000 2.353 229 H HA -0.045 4.527 4.556 0.026 0.000 0.300 229 H C 2.022 177.336 175.328 -0.025 0.000 1.090 229 H CA 1.235 57.244 56.048 -0.066 0.000 1.327 229 H CB -0.530 29.178 29.762 -0.089 0.000 1.383 229 H HN -0.002 nan 8.280 nan 0.000 0.508 230 V N 1.058 121.056 119.914 0.140 0.000 2.379 230 V HA -0.194 3.943 4.120 0.028 0.000 0.245 230 V C 2.822 178.965 176.094 0.081 0.000 1.044 230 V CA 1.331 63.694 62.300 0.105 0.000 1.036 230 V CB -0.875 31.003 31.823 0.092 0.000 0.664 230 V HN 0.437 nan 8.190 nan 0.000 0.453 231 A N 0.699 123.555 122.820 0.059 0.000 1.877 231 A HA -0.110 4.227 4.320 0.028 0.000 0.216 231 A C 2.431 180.036 177.584 0.035 0.000 1.186 231 A CA 2.029 54.093 52.037 0.046 0.000 0.620 231 A CB -1.288 17.731 19.000 0.033 0.000 0.822 231 A HN 0.515 nan 8.150 nan 0.000 0.443 232 G N -0.315 108.489 108.800 0.007 0.000 2.418 232 G HA2 -0.143 3.834 3.960 0.028 0.000 0.217 232 G HA3 -0.143 3.834 3.960 0.028 0.000 0.217 232 G C 1.486 176.419 174.900 0.055 0.000 1.158 232 G CA 1.211 46.308 45.100 -0.005 0.000 0.771 232 G HN 0.489 nan 8.290 nan 0.000 0.545 233 L N 1.468 122.732 121.223 0.068 0.000 2.017 233 L HA 0.108 4.465 4.340 0.028 0.000 0.208 233 L C 3.060 180.046 176.870 0.192 0.000 1.073 233 L CA 2.210 57.128 54.840 0.130 0.000 0.745 233 L CB -0.831 41.302 42.059 0.122 0.000 0.894 233 L HN 0.237 nan 8.230 nan 0.000 0.432 234 A N -0.417 122.483 122.820 0.134 0.000 1.883 234 A HA -0.160 4.177 4.320 0.028 0.000 0.217 234 A C 2.471 180.107 177.584 0.086 0.000 1.186 234 A CA 2.141 54.243 52.037 0.110 0.000 0.624 234 A CB -1.291 17.759 19.000 0.084 0.000 0.822 234 A HN 0.605 nan 8.150 nan 0.000 0.444 235 A N -1.399 121.469 122.820 0.079 0.000 1.877 235 A HA -0.141 4.196 4.320 0.028 0.000 0.216 235 A C 2.162 179.787 177.584 0.069 0.000 1.186 235 A CA 1.759 53.826 52.037 0.051 0.000 0.620 235 A CB -0.931 18.084 19.000 0.027 0.000 0.822 235 A HN 0.832 nan 8.150 nan 0.000 0.443 236 Y N 0.546 120.840 120.300 -0.011 0.000 2.128 236 Y HA -0.199 4.370 4.550 0.031 0.000 0.284 236 Y C 1.905 177.802 175.900 -0.006 0.000 1.154 236 Y CA 2.085 60.181 58.100 -0.005 0.000 1.149 236 Y CB -0.305 38.164 38.460 0.016 0.000 0.976 236 Y HN 0.210 nan 8.280 nan 0.000 0.505 237 L N -0.617 120.632 121.223 0.044 0.000 2.141 237 L HA -0.213 4.144 4.340 0.028 0.000 0.209 237 L C 2.460 179.227 176.870 -0.171 0.000 1.094 237 L CA 1.349 56.131 54.840 -0.098 0.000 0.763 237 L CB -0.449 41.624 42.059 0.023 0.000 0.908 237 L HN 0.337 nan 8.230 nan 0.000 0.437 238 M N -0.653 118.886 119.600 -0.103 0.000 2.132 238 M HA -0.181 4.316 4.480 0.028 0.000 0.263 238 M C 2.497 178.730 176.300 -0.112 0.000 1.065 238 M CA 2.304 57.544 55.300 -0.099 0.000 1.122 238 M CB -0.575 31.996 32.600 -0.048 0.000 1.365 238 M HN 0.348 nan 8.290 nan 0.000 0.411 239 T N -0.224 114.258 114.554 -0.120 0.000 2.915 239 T HA -0.072 4.295 4.350 0.028 0.000 0.269 239 T C 1.607 176.212 174.700 -0.159 0.000 1.071 239 T CA 0.949 62.976 62.100 -0.122 0.000 1.132 239 T CB -0.416 68.395 68.868 -0.096 0.000 0.878 239 T HN 0.384 nan 8.240 nan 0.000 0.479 240 L N 0.325 121.404 121.223 -0.239 0.000 2.465 240 L HA 0.212 4.569 4.340 0.028 0.000 0.224 240 L C 2.459 179.239 176.870 -0.150 0.000 1.145 240 L CA 0.823 55.532 54.840 -0.218 0.000 0.834 240 L CB -0.704 41.175 42.059 -0.300 0.000 0.944 240 L HN 0.697 nan 8.230 nan 0.000 0.451 241 G N -0.696 108.017 108.800 -0.145 0.000 2.336 241 G HA2 -0.309 3.668 3.960 0.028 0.000 0.233 241 G HA3 -0.309 3.668 3.960 0.028 0.000 0.233 241 G C 1.133 175.935 174.900 -0.164 0.000 1.053 241 G CA 0.270 45.298 45.100 -0.121 0.000 0.625 241 G HN 0.172 nan 8.290 nan 0.000 0.511 242 K N 0.582 120.850 120.400 -0.220 0.000 2.242 242 K HA -0.076 4.261 4.320 0.028 0.000 0.206 242 K C 1.191 177.475 176.600 -0.527 0.000 1.045 242 K CA 1.842 57.921 56.287 -0.347 0.000 0.930 242 K CB -0.345 31.904 32.500 -0.418 0.000 0.726 242 K HN 0.637 nan 8.250 nan 0.000 0.462 243 T N -1.113 113.202 114.554 -0.399 0.000 2.686 243 T HA 0.288 4.655 4.350 0.028 0.000 0.302 243 T C -1.368 173.242 174.700 -0.149 0.000 1.355 243 T CA -0.432 61.480 62.100 -0.313 0.000 1.003 243 T CB 1.790 70.401 68.868 -0.429 0.000 1.530 243 T HN 0.241 nan 8.240 nan 0.000 0.496 244 T N -1.047 113.459 114.554 -0.080 0.000 2.864 244 T HA 0.753 5.120 4.350 0.028 0.000 0.289 244 T C 1.495 176.189 174.700 -0.011 0.000 1.082 244 T CA -0.001 62.076 62.100 -0.039 0.000 1.009 244 T CB 1.041 69.894 68.868 -0.025 0.000 1.234 244 T HN 0.810 nan 8.240 nan 0.000 0.526 245 A N 0.574 123.395 122.820 0.001 0.000 1.908 245 A HA 0.200 4.537 4.320 0.028 0.000 0.218 245 A C 2.494 180.090 177.584 0.020 0.000 1.181 245 A CA 2.103 54.150 52.037 0.015 0.000 0.627 245 A CB -1.516 17.494 19.000 0.016 0.000 0.818 245 A HN 1.368 nan 8.150 nan 0.000 0.445 246 A N -0.380 122.449 122.820 0.015 0.000 2.066 246 A HA 0.077 4.414 4.320 0.028 0.000 0.218 246 A C 2.150 179.754 177.584 0.032 0.000 1.157 246 A CA 1.924 53.973 52.037 0.020 0.000 0.670 246 A CB -0.432 18.576 19.000 0.014 0.000 0.804 246 A HN 1.015 nan 8.150 nan 0.000 0.453 247 S N -2.084 113.638 115.700 0.037 0.000 2.603 247 S HA 0.509 4.996 4.470 0.028 0.000 0.232 247 S C 1.665 176.324 174.600 0.099 0.000 1.016 247 S CA 0.605 58.843 58.200 0.062 0.000 0.976 247 S CB 0.134 63.369 63.200 0.058 0.000 0.921 247 S HN 0.640 nan 8.310 nan 0.000 0.516 248 A N 1.138 124.005 122.820 0.078 0.000 1.933 248 A HA -0.061 4.276 4.320 0.028 0.000 0.218 248 A C 2.367 180.044 177.584 0.155 0.000 1.175 248 A CA 1.389 53.493 52.037 0.112 0.000 0.628 248 A CB -1.461 17.581 19.000 0.071 0.000 0.814 248 A HN 0.682 nan 8.150 nan 0.000 0.444 249 c N -0.579 118.087 118.600 0.110 0.000 2.432 249 c HA -0.076 4.511 4.570 0.028 0.000 0.277 249 c C 2.882 177.036 174.090 0.108 0.000 1.249 249 c CA 1.356 57.745 56.329 0.100 0.000 1.725 249 c CB -1.317 41.234 42.510 0.069 0.000 2.028 249 c HN 0.656 nan 8.230 nan 0.000 0.477 250 R N -1.338 119.226 120.500 0.107 0.000 2.081 250 R HA -0.149 4.208 4.340 0.028 0.000 0.235 250 R C 2.224 178.594 176.300 0.118 0.000 1.131 250 R CA 2.181 58.340 56.100 0.098 0.000 0.960 250 R CB -0.700 29.653 30.300 0.089 0.000 0.856 250 R HN 0.771 nan 8.270 nan 0.000 0.436 251 Y N 1.142 121.471 120.300 0.049 0.000 2.181 251 Y HA -0.185 4.382 4.550 0.028 0.000 0.288 251 Y C 1.944 177.886 175.900 0.069 0.000 1.146 251 Y CA 1.526 59.659 58.100 0.054 0.000 1.164 251 Y CB -0.100 38.389 38.460 0.048 0.000 0.982 251 Y HN -0.045 nan 8.280 nan 0.000 0.515 252 I N -0.050 120.642 120.570 0.203 0.000 2.226 252 I HA -0.345 3.842 4.170 0.028 0.000 0.245 252 I C 2.650 178.800 176.117 0.055 0.000 1.100 252 I CA 1.229 62.611 61.300 0.136 0.000 1.374 252 I CB -0.696 37.408 38.000 0.174 0.000 1.057 252 I HN 0.351 nan 8.210 nan 0.000 0.413 253 A N 0.435 123.288 122.820 0.056 0.000 1.902 253 A HA -0.243 4.094 4.320 0.028 0.000 0.217 253 A C 1.941 179.527 177.584 0.003 0.000 1.181 253 A CA 2.057 54.120 52.037 0.044 0.000 0.623 253 A CB -0.617 18.414 19.000 0.051 0.000 0.818 253 A HN 0.327 nan 8.150 nan 0.000 0.443 254 D N -0.403 119.967 120.400 -0.050 0.000 2.149 254 D HA -0.117 4.540 4.640 0.028 0.000 0.198 254 D C 1.986 178.219 176.300 -0.112 0.000 0.990 254 D CA 2.093 56.038 54.000 -0.091 0.000 0.839 254 D CB -0.378 40.325 40.800 -0.160 0.000 0.948 254 D HN 0.628 nan 8.370 nan 0.000 0.460 255 T N -2.588 111.862 114.554 -0.172 0.000 3.069 255 T HA 0.539 4.906 4.350 0.028 0.000 0.252 255 T C 0.727 175.488 174.700 0.102 0.000 1.053 255 T CA -0.150 61.884 62.100 -0.110 0.000 0.964 255 T CB 0.211 68.891 68.868 -0.313 0.000 1.005 255 T HN 0.091 nan 8.240 nan 0.000 0.532 256 A N 1.767 124.646 122.820 0.097 0.000 2.406 256 A HA 0.407 4.744 4.320 0.028 0.000 0.243 256 A C 0.212 177.877 177.584 0.135 0.000 1.082 256 A CA -0.562 51.573 52.037 0.163 0.000 0.786 256 A CB -0.318 18.753 19.000 0.118 0.000 1.029 256 A HN 0.607 nan 8.150 nan 0.000 0.495 257 N N 0.530 119.281 118.700 0.085 0.000 2.468 257 N HA 0.236 4.993 4.740 0.028 0.000 0.265 257 N C -0.645 174.864 175.510 -0.003 0.000 1.199 257 N CA 0.475 53.501 53.050 -0.041 0.000 0.928 257 N CB 0.430 38.841 38.487 -0.127 0.000 1.059 257 N HN 0.504 nan 8.380 nan 0.000 0.467 258 K N 1.191 121.582 120.400 -0.014 0.000 2.244 258 K HA 0.390 4.726 4.320 0.028 0.000 0.260 258 K C 0.596 177.182 176.600 -0.023 0.000 0.951 258 K CA -0.719 55.565 56.287 -0.006 0.000 0.826 258 K CB 1.832 34.332 32.500 0.001 0.000 1.108 258 K HN 0.696 nan 8.250 nan 0.000 0.433 259 G N 2.392 111.174 108.800 -0.029 0.000 2.143 259 G HA2 -0.230 3.747 3.960 0.028 0.000 0.248 259 G HA3 -0.230 3.747 3.960 0.028 0.000 0.248 259 G C 0.092 174.962 174.900 -0.049 0.000 0.991 259 G CA 0.243 45.319 45.100 -0.039 0.000 0.689 259 G HN 0.746 nan 8.290 nan 0.000 0.522 260 D N -0.342 120.024 120.400 -0.056 0.000 2.367 260 D HA 0.184 4.841 4.640 0.028 0.000 0.207 260 D C 1.502 177.759 176.300 -0.073 0.000 1.034 260 D CA 0.157 54.122 54.000 -0.057 0.000 0.861 260 D CB 0.445 41.214 40.800 -0.053 0.000 0.943 260 D HN 0.466 nan 8.370 nan 0.000 0.515 261 L N 1.161 122.318 121.223 -0.110 0.000 2.357 261 L HA 0.250 4.607 4.340 0.028 0.000 0.273 261 L C 0.835 177.619 176.870 -0.144 0.000 1.080 261 L CA -0.492 54.254 54.840 -0.156 0.000 0.803 261 L CB 1.473 43.357 42.059 -0.291 0.000 1.174 261 L HN -0.125 nan 8.230 nan 0.000 0.443 262 S N 0.646 116.268 115.700 -0.130 0.000 2.690 262 S HA 0.325 4.812 4.470 0.028 0.000 0.291 262 S C 0.343 174.867 174.600 -0.127 0.000 1.138 262 S CA -0.640 57.496 58.200 -0.106 0.000 1.013 262 S CB 1.424 64.578 63.200 -0.076 0.000 1.053 262 S HN 0.734 nan 8.310 nan 0.000 0.539 263 N N -0.328 118.311 118.700 -0.101 0.000 2.721 263 N HA -0.131 4.626 4.740 0.028 0.000 0.249 263 N C -0.895 174.535 175.510 -0.132 0.000 1.072 263 N CA 0.445 53.433 53.050 -0.103 0.000 0.710 263 N CB -1.455 36.977 38.487 -0.092 0.000 0.993 263 N HN 0.655 nan 8.380 nan 0.000 0.547 264 I N 1.169 121.655 120.570 -0.140 0.000 2.337 264 I HA 0.266 4.453 4.170 0.028 0.000 0.291 264 I C -1.451 174.614 176.117 -0.086 0.000 1.046 264 I CA -1.677 59.541 61.300 -0.137 0.000 1.324 264 I CB 0.295 38.194 38.000 -0.168 0.000 1.409 264 I HN 0.039 nan 8.210 nan 0.000 0.494 265 P HA 0.042 nan 4.420 nan 0.000 0.269 265 P C -0.188 177.133 177.300 0.034 0.000 1.209 265 P CA -0.307 62.733 63.100 -0.100 0.000 0.776 265 P CB 0.325 31.831 31.700 -0.323 0.000 0.876 266 F N 2.208 122.127 119.950 -0.052 0.000 2.604 266 F HA 0.204 4.748 4.527 0.028 0.000 0.393 266 F C 1.619 177.430 175.800 0.020 0.000 1.043 266 F CA 2.247 60.239 58.000 -0.013 0.000 1.227 266 F CB -0.316 38.676 39.000 -0.013 0.000 1.016 266 F HN 0.663 nan 8.300 nan 0.000 0.556 267 G N 2.806 111.423 108.800 -0.305 0.000 2.176 267 G HA2 -0.221 3.756 3.960 0.028 0.000 0.232 267 G HA3 -0.221 3.756 3.960 0.028 0.000 0.232 267 G C 0.217 175.111 174.900 -0.011 0.000 0.986 267 G CA 0.027 45.048 45.100 -0.132 0.000 0.643 267 G HN 0.825 nan 8.290 nan 0.000 0.522 268 T N 1.494 116.062 114.554 0.024 0.000 2.867 268 T HA 0.585 4.952 4.350 0.028 0.000 0.282 268 T C 0.753 175.512 174.700 0.098 0.000 1.000 268 T CA 0.131 62.304 62.100 0.123 0.000 1.042 268 T CB 2.170 71.176 68.868 0.231 0.000 0.973 268 T HN 1.369 nan 8.240 nan 0.000 0.465 269 V N 2.138 122.140 119.914 0.147 0.000 2.788 269 V HA 0.203 4.340 4.120 0.028 0.000 0.307 269 V C 0.390 176.584 176.094 0.166 0.000 1.069 269 V CA -0.368 62.012 62.300 0.132 0.000 1.173 269 V CB -0.015 31.894 31.823 0.142 0.000 0.925 269 V HN 0.962 nan 8.190 nan 0.000 0.492 270 N N 4.113 122.847 118.700 0.057 0.000 3.091 270 N HA 0.571 5.328 4.740 0.028 0.000 0.255 270 N C -1.106 174.420 175.510 0.028 0.000 1.204 270 N CA -0.469 52.573 53.050 -0.013 0.000 0.990 270 N CB 0.158 38.608 38.487 -0.060 0.000 1.260 270 N HN 0.789 nan 8.380 nan 0.000 0.502 271 L N 2.491 123.786 121.223 0.120 0.000 2.438 271 L HA 0.507 4.864 4.340 0.028 0.000 0.270 271 L C -1.306 175.681 176.870 0.195 0.000 0.972 271 L CA -0.985 53.936 54.840 0.135 0.000 0.831 271 L CB 2.011 44.155 42.059 0.142 0.000 1.273 271 L HN 0.255 nan 8.230 nan 0.000 0.405 272 L N 3.286 124.590 121.223 0.134 0.000 2.325 272 L HA 0.763 5.120 4.340 0.028 0.000 0.281 272 L C 0.286 177.254 176.870 0.163 0.000 1.004 272 L CA -0.165 54.766 54.840 0.152 0.000 0.823 272 L CB 1.651 43.763 42.059 0.088 0.000 1.236 272 L HN 0.693 nan 8.230 nan 0.000 0.415 273 A N 4.334 127.256 122.820 0.169 0.000 2.565 273 A HA 0.269 4.606 4.320 0.028 0.000 0.237 273 A C -1.155 176.579 177.584 0.250 0.000 1.053 273 A CA 0.622 52.766 52.037 0.179 0.000 0.755 273 A CB -0.419 18.665 19.000 0.139 0.000 0.980 273 A HN 0.805 nan 8.150 nan 0.000 0.506 274 Y N 2.052 122.413 120.300 0.101 0.000 2.442 274 Y HA 0.308 4.875 4.550 0.027 0.000 0.330 274 Y C 0.592 176.586 175.900 0.156 0.000 1.100 274 Y CA -0.989 57.181 58.100 0.116 0.000 1.034 274 Y CB 1.128 39.646 38.460 0.098 0.000 1.285 274 Y HN 0.825 nan 8.280 nan 0.000 0.440 275 N N 3.116 121.722 118.700 -0.157 0.000 2.467 275 N HA -0.093 4.664 4.740 0.028 0.000 0.184 275 N C -0.517 174.836 175.510 -0.261 0.000 1.106 275 N CA 0.583 53.573 53.050 -0.099 0.000 0.892 275 N CB -0.124 38.358 38.487 -0.008 0.000 0.969 275 N HN 0.751 nan 8.380 nan 0.000 0.454 276 N N -0.154 117.896 118.700 -1.083 0.000 2.696 276 N HA -0.270 4.487 4.740 0.028 0.000 0.249 276 N C -1.236 174.204 175.510 -0.116 0.000 1.090 276 N CA 0.645 53.267 53.050 -0.713 0.000 0.716 276 N CB -1.325 36.993 38.487 -0.282 0.000 1.020 276 N HN 0.529 nan 8.380 nan 0.000 0.548 277 Y N 1.262 121.487 120.300 -0.125 0.000 2.359 277 Y HA 0.339 4.905 4.550 0.027 0.000 0.334 277 Y C 0.473 176.391 175.900 0.030 0.000 1.058 277 Y CA 0.054 58.174 58.100 0.034 0.000 1.244 277 Y CB 0.521 39.047 38.460 0.109 0.000 1.187 277 Y HN 0.218 nan 8.280 nan 0.000 0.510 278 Q N 5.502 124.962 119.800 -0.566 0.000 2.400 278 Q HA 0.769 5.126 4.340 0.028 0.000 0.255 278 Q C 0.082 175.545 176.000 -0.896 0.000 1.008 278 Q CA -0.407 55.081 55.803 -0.524 0.000 0.841 278 Q CB 0.615 nan 28.738 nan 0.000 1.220 278 Q HN 1.161 nan 8.270 nan 0.000 0.474 279 A N 0.000 122.345 122.820 -0.791 0.000 2.254 279 A HA 0.000 4.337 4.320 0.028 0.000 0.244 279 A CA 0.000 51.716 52.037 -0.535 0.000 0.836 279 A CB 0.000 18.827 19.000 -0.288 0.000 0.831 279 A HN 0.000 nan 8.150 nan 0.000 0.486