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 2oht_1_A DATA FIRST_RESID -1 DATA SEQUENCE FVEMVDNLRG KSGQGYYVEM TVGSPPQTLN ILVDTGSSNF AVGAAPHPFL DATA SEQUENCE HRYYQRQLSS TYRDLRKGVY VPYTQGKWEG ELGTDLVSIP HGPNVTVRAN DATA SEQUENCE IAAITESDKF FINGSNWEGI LGLAYAEIAR PDDSLEPFFD SLVKQTHVPN DATA SEQUENCE LFSLQLcGAX XXXXXXXXXA SVGGSMIIGG IDHSLYTGSL WYTPIRREWY DATA SEQUENCE YEVIIVRVEI NGQDLKMDcK EYNYDKSIVD SGTTNLRLPK KVFEAAVKSI DATA SEQUENCE KAASSTEKFP DGFWLGEQLV cWQAGTTPWN IFPVISLYLM GEVTNQSFRI DATA SEQUENCE TILPQQYLRP VEDVATSQDD cYKFAISQSS TGTVMGAVIM EGFYVVFDRA DATA SEQUENCE RKRIGFAVSA cHVHDEFRTA AVEGPFVTLD MEDcGYN 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 F HA 0.000 nan 4.527 nan 0.000 0.279 -1 F C 0.000 175.824 175.800 0.040 0.000 0.967 -1 F CA 0.000 58.027 58.000 0.045 0.000 1.383 -1 F CB 0.000 39.032 39.000 0.054 0.000 1.145 0 V N -1.341 118.653 119.914 0.134 0.000 2.469 0 V HA -0.251 3.869 4.120 -0.001 0.000 0.251 0 V C 2.273 178.421 176.094 0.091 0.000 1.064 0 V CA 2.291 64.646 62.300 0.091 0.000 1.066 0 V CB -0.618 31.234 31.823 0.048 0.000 0.667 0 V HN 0.537 nan 8.190 nan 0.000 0.461 1 E N 1.499 121.760 120.200 0.101 0.000 2.114 1 E HA -0.305 4.045 4.350 -0.001 0.000 0.199 1 E C 2.023 178.717 176.600 0.156 0.000 1.008 1 E CA 2.351 58.826 56.400 0.126 0.000 0.810 1 E CB -0.627 29.142 29.700 0.116 0.000 0.739 1 E HN 0.677 nan 8.360 nan 0.000 0.456 2 M N 0.896 120.596 119.600 0.168 0.000 2.510 2 M HA 0.128 4.607 4.480 -0.001 0.000 0.256 2 M C 0.719 177.078 176.300 0.099 0.000 1.132 2 M CA -0.038 55.356 55.300 0.158 0.000 1.105 2 M CB 0.659 33.373 32.600 0.191 0.000 1.375 2 M HN -0.186 nan 8.290 nan 0.000 0.477 3 V N 2.705 122.670 119.914 0.085 0.000 2.788 3 V HA -0.128 3.991 4.120 -0.001 0.000 0.307 3 V C 0.790 176.888 176.094 0.007 0.000 1.069 3 V CA 1.036 63.362 62.300 0.044 0.000 1.173 3 V CB 0.406 32.249 31.823 0.034 0.000 0.925 3 V HN 0.577 nan 8.190 nan 0.000 0.492 4 D N 2.734 123.131 120.400 -0.005 0.000 3.059 4 D HA -0.187 4.452 4.640 -0.001 0.000 0.220 4 D C 1.039 177.302 176.300 -0.061 0.000 1.169 4 D CA 1.194 55.175 54.000 -0.031 0.000 0.902 4 D CB -0.887 39.888 40.800 -0.042 0.000 1.116 4 D HN 0.897 nan 8.370 nan 0.000 0.417 5 N N 0.216 118.893 118.700 -0.038 0.000 2.449 5 N HA -0.011 4.729 4.740 -0.001 0.000 0.191 5 N C 0.436 175.926 175.510 -0.032 0.000 1.161 5 N CA 0.262 53.283 53.050 -0.047 0.000 0.863 5 N CB -0.115 38.399 38.487 0.045 0.000 0.980 5 N HN 0.389 nan 8.380 nan 0.000 0.458 6 L N -0.065 121.132 121.223 -0.044 0.000 2.334 6 L HA 0.566 4.906 4.340 -0.001 0.000 0.276 6 L C 0.199 176.985 176.870 -0.140 0.000 1.014 6 L CA -0.862 53.937 54.840 -0.069 0.000 0.815 6 L CB 1.668 43.731 42.059 0.007 0.000 1.268 6 L HN -0.078 nan 8.230 nan 0.000 0.428 7 R N 0.254 120.512 120.500 -0.403 0.000 2.869 7 R HA 0.914 5.254 4.340 -0.001 0.000 0.263 7 R C -0.664 175.149 176.300 -0.811 0.000 1.066 7 R CA -0.540 55.234 56.100 -0.544 0.000 0.960 7 R CB 2.297 32.285 30.300 -0.519 0.000 1.221 7 R HN 0.810 nan 8.270 nan 0.000 0.474 8 G N 0.067 108.564 108.800 -0.505 0.000 2.322 8 G HA2 0.304 4.264 3.960 -0.001 0.000 0.295 8 G HA3 0.304 4.264 3.960 -0.001 0.000 0.295 8 G C -1.882 172.941 174.900 -0.127 0.000 1.369 8 G CA -0.761 44.159 45.100 -0.300 0.000 0.821 8 G HN 0.188 nan 8.290 nan 0.000 0.536 9 K N 0.131 120.492 120.400 -0.065 0.000 2.318 9 K HA 0.614 4.934 4.320 -0.001 0.000 0.249 9 K C -0.202 176.341 176.600 -0.096 0.000 0.942 9 K CA -0.777 55.479 56.287 -0.053 0.000 0.808 9 K CB 2.094 34.599 32.500 0.009 0.000 1.189 9 K HN 0.523 nan 8.250 nan 0.000 0.428 10 S N 0.376 116.028 115.700 -0.079 0.000 2.629 10 S HA 0.180 4.650 4.470 -0.001 0.000 0.302 10 S C 1.206 175.785 174.600 -0.035 0.000 1.244 10 S CA 1.655 59.817 58.200 -0.064 0.000 1.098 10 S CB -0.745 62.433 63.200 -0.037 0.000 0.858 10 S HN 0.840 nan 8.310 nan 0.000 0.502 11 G N 4.325 113.107 108.800 -0.030 0.000 2.225 11 G HA2 -0.255 3.705 3.960 -0.001 0.000 0.254 11 G HA3 -0.255 3.705 3.960 -0.001 0.000 0.254 11 G C 0.492 175.409 174.900 0.028 0.000 0.988 11 G CA 0.513 45.617 45.100 0.006 0.000 0.625 11 G HN 0.696 nan 8.290 nan 0.000 0.527 12 Q N 0.604 120.425 119.800 0.034 0.000 2.222 12 Q HA 0.457 4.796 4.340 -0.001 0.000 0.206 12 Q C 1.278 177.390 176.000 0.187 0.000 0.877 12 Q CA 0.340 56.231 55.803 0.147 0.000 0.958 12 Q CB 0.576 29.415 28.738 0.168 0.000 1.075 12 Q HN 1.622 nan 8.270 nan 0.000 0.483 13 G N 0.651 109.457 108.800 0.009 0.000 2.829 13 G HA2 -0.286 3.673 3.960 -0.001 0.000 0.628 13 G HA3 -0.286 3.673 3.960 -0.001 0.000 0.628 13 G C -1.162 173.629 174.900 -0.182 0.000 1.412 13 G CA -0.851 44.223 45.100 -0.043 0.000 0.864 13 G HN 0.237 nan 8.290 nan 0.000 0.544 14 Y N 0.023 120.275 120.300 -0.080 0.000 2.360 14 Y HA 0.672 5.222 4.550 -0.001 0.000 0.337 14 Y C 0.599 176.428 175.900 -0.118 0.000 1.039 14 Y CA -0.232 57.792 58.100 -0.126 0.000 1.109 14 Y CB 1.843 40.231 38.460 -0.120 0.000 1.201 14 Y HN 0.824 nan 8.280 nan 0.000 0.458 15 Y N 0.120 120.439 120.300 0.032 0.000 2.545 15 Y HA 0.833 5.383 4.550 -0.001 0.000 0.348 15 Y C -1.718 174.191 175.900 0.014 0.000 1.002 15 Y CA -1.803 56.278 58.100 -0.031 0.000 1.039 15 Y CB 0.929 39.385 38.460 -0.006 0.000 1.271 15 Y HN 0.451 nan 8.280 nan 0.000 0.467 16 V N 1.895 121.931 119.914 0.203 0.000 2.864 16 V HA 0.424 4.544 4.120 -0.001 0.000 0.314 16 V C -0.811 175.387 176.094 0.175 0.000 1.073 16 V CA -0.888 61.490 62.300 0.130 0.000 0.956 16 V CB 1.845 33.682 31.823 0.024 0.000 1.023 16 V HN 0.984 nan 8.190 nan 0.000 0.435 17 E N 5.126 125.426 120.200 0.167 0.000 2.289 17 E HA 0.479 4.829 4.350 -0.001 0.000 0.278 17 E C -0.832 175.806 176.600 0.064 0.000 1.032 17 E CA -0.268 56.216 56.400 0.140 0.000 0.854 17 E CB 0.902 30.710 29.700 0.181 0.000 1.046 17 E HN 0.668 nan 8.360 nan 0.000 0.409 18 M N 2.249 121.868 119.600 0.032 0.000 2.690 18 M HA 0.337 4.816 4.480 -0.001 0.000 0.302 18 M C -0.549 175.753 176.300 0.003 0.000 1.234 18 M CA -0.973 54.319 55.300 -0.014 0.000 0.853 18 M CB 2.446 35.009 32.600 -0.062 0.000 1.748 18 M HN 0.546 nan 8.290 nan 0.000 0.469 19 T N -0.598 113.952 114.554 -0.005 0.000 2.856 19 T HA 0.830 5.180 4.350 -0.001 0.000 0.283 19 T C -0.819 173.887 174.700 0.011 0.000 1.008 19 T CA -0.725 61.378 62.100 0.005 0.000 0.997 19 T CB 1.478 70.349 68.868 0.004 0.000 0.992 19 T HN 0.428 nan 8.240 nan 0.000 0.454 20 V N 1.651 121.564 119.914 -0.001 0.000 2.876 20 V HA 0.893 5.012 4.120 -0.001 0.000 0.312 20 V C 0.842 176.968 176.094 0.054 0.000 1.085 20 V CA 0.226 62.508 62.300 -0.029 0.000 0.945 20 V CB 1.108 32.769 31.823 -0.271 0.000 1.017 20 V HN 1.662 nan 8.190 nan 0.000 0.428 21 G N 3.531 112.398 108.800 0.111 0.000 2.829 21 G HA2 -0.031 3.929 3.960 -0.001 0.000 0.628 21 G HA3 -0.031 3.929 3.960 -0.001 0.000 0.628 21 G C -0.440 174.529 174.900 0.115 0.000 1.412 21 G CA -0.279 44.931 45.100 0.183 0.000 0.864 21 G HN 1.245 nan 8.290 nan 0.000 0.544 22 S N 2.208 117.974 115.700 0.110 0.000 2.659 22 S HA 0.722 5.191 4.470 -0.001 0.000 0.312 22 S C -2.253 172.384 174.600 0.062 0.000 1.114 22 S CA -0.880 57.363 58.200 0.072 0.000 1.063 22 S CB 2.626 65.865 63.200 0.064 0.000 0.996 22 S HN 0.811 nan 8.310 nan 0.000 0.478 23 P HA 0.288 nan 4.420 nan 0.000 0.272 23 P C -2.817 174.510 177.300 0.044 0.000 1.240 23 P CA -1.705 61.416 63.100 0.036 0.000 0.791 23 P CB -0.784 30.930 31.700 0.023 0.000 0.978 24 P HA 0.085 nan 4.420 nan 0.000 0.267 24 P C -0.604 176.715 177.300 0.031 0.000 1.209 24 P CA 0.436 63.556 63.100 0.034 0.000 0.763 24 P CB 0.335 32.046 31.700 0.018 0.000 0.816 25 Q N 1.535 121.361 119.800 0.044 0.000 2.303 25 Q HA 0.288 4.628 4.340 -0.001 0.000 0.257 25 Q C -0.017 175.994 176.000 0.017 0.000 0.941 25 Q CA -0.381 55.442 55.803 0.034 0.000 0.931 25 Q CB 0.860 29.643 28.738 0.075 0.000 1.215 25 Q HN 0.360 nan 8.270 nan 0.000 0.437 26 T N 3.971 118.529 114.554 0.006 0.000 2.794 26 T HA 0.430 4.780 4.350 -0.001 0.000 0.296 26 T C -0.212 174.491 174.700 0.005 0.000 0.949 26 T CA -0.121 61.983 62.100 0.008 0.000 1.101 26 T CB 0.182 69.055 68.868 0.009 0.000 0.905 26 T HN 0.323 nan 8.240 nan 0.000 0.516 27 L N 3.389 124.621 121.223 0.015 0.000 2.393 27 L HA 0.524 4.864 4.340 -0.001 0.000 0.260 27 L C -0.276 176.614 176.870 0.034 0.000 1.002 27 L CA -1.289 53.562 54.840 0.018 0.000 0.818 27 L CB 1.977 44.051 42.059 0.026 0.000 1.369 27 L HN 0.428 nan 8.230 nan 0.000 0.412 28 N N 2.713 121.417 118.700 0.008 0.000 2.438 28 N HA 0.540 5.280 4.740 -0.001 0.000 0.282 28 N C -1.066 174.495 175.510 0.085 0.000 1.037 28 N CA -0.313 52.743 53.050 0.011 0.000 0.942 28 N CB 2.006 40.321 38.487 -0.287 0.000 1.136 28 N HN 0.320 nan 8.380 nan 0.000 0.481 29 I N 2.615 123.261 120.570 0.127 0.000 2.447 29 I HA 0.204 4.374 4.170 -0.001 0.000 0.287 29 I C -0.036 176.072 176.117 -0.014 0.000 1.023 29 I CA -0.846 60.504 61.300 0.083 0.000 1.083 29 I CB 1.634 39.685 38.000 0.084 0.000 1.245 29 I HN 0.279 nan 8.210 nan 0.000 0.434 30 L N 7.580 128.651 121.223 -0.253 0.000 2.540 30 L HA 0.090 4.430 4.340 -0.001 0.000 0.276 30 L C -0.167 176.560 176.870 -0.239 0.000 1.212 30 L CA 0.535 55.106 54.840 -0.447 0.000 0.893 30 L CB 0.634 42.090 42.059 -1.004 0.000 1.138 30 L HN 0.338 nan 8.230 nan 0.000 0.491 31 V N 5.250 125.065 119.914 -0.165 0.000 2.368 31 V HA 0.262 4.382 4.120 -0.001 0.000 0.266 31 V C -0.376 175.628 176.094 -0.150 0.000 1.045 31 V CA -0.312 61.894 62.300 -0.158 0.000 0.899 31 V CB 0.977 32.722 31.823 -0.130 0.000 1.006 31 V HN 0.773 nan 8.190 nan 0.000 0.470 32 D N 3.220 123.527 120.400 -0.155 0.000 2.421 32 D HA 0.225 4.865 4.640 -0.001 0.000 0.254 32 D C 1.037 177.289 176.300 -0.079 0.000 1.238 32 D CA -0.193 53.748 54.000 -0.099 0.000 0.919 32 D CB 1.894 42.650 40.800 -0.073 0.000 1.152 32 D HN 0.564 nan 8.370 nan 0.000 0.552 33 T N -0.132 114.383 114.554 -0.065 0.000 3.148 33 T HA 0.151 4.501 4.350 -0.001 0.000 0.253 33 T C 1.451 176.265 174.700 0.189 0.000 1.134 33 T CA 0.370 62.478 62.100 0.013 0.000 1.051 33 T CB 0.178 68.929 68.868 -0.196 0.000 0.959 33 T HN 0.291 nan 8.240 nan 0.000 0.525 34 G N 0.889 109.763 108.800 0.123 0.000 3.337 34 G HA2 0.447 4.407 3.960 -0.001 0.000 0.246 34 G HA3 0.447 4.407 3.960 -0.001 0.000 0.246 34 G C 0.231 175.193 174.900 0.105 0.000 1.131 34 G CA 0.068 45.275 45.100 0.178 0.000 0.773 34 G HN 0.757 nan 8.290 nan 0.000 0.544 35 S N -2.008 113.711 115.700 0.031 0.000 2.638 35 S HA 0.642 5.111 4.470 -0.001 0.000 0.274 35 S C -0.063 174.530 174.600 -0.010 0.000 1.157 35 S CA -0.409 57.791 58.200 0.001 0.000 0.826 35 S CB 1.883 65.124 63.200 0.068 0.000 1.139 35 S HN -0.086 nan 8.310 nan 0.000 0.474 36 S N 0.310 116.017 115.700 0.012 0.000 2.819 36 S HA 0.356 4.826 4.470 -0.001 0.000 0.249 36 S C -0.233 174.434 174.600 0.112 0.000 1.030 36 S CA -0.548 57.674 58.200 0.037 0.000 1.052 36 S CB -0.270 62.937 63.200 0.011 0.000 1.017 36 S HN 0.639 nan 8.310 nan 0.000 0.576 37 N N 1.506 120.299 118.700 0.156 0.000 2.443 37 N HA 0.342 5.081 4.740 -0.001 0.000 0.295 37 N C -1.624 174.020 175.510 0.223 0.000 1.076 37 N CA -0.269 52.913 53.050 0.219 0.000 0.919 37 N CB 1.131 39.814 38.487 0.327 0.000 1.176 37 N HN 0.125 nan 8.380 nan 0.000 0.487 38 F N 2.430 122.403 119.950 0.038 0.000 2.350 38 F HA 0.514 5.040 4.527 -0.001 0.000 0.365 38 F C -0.605 175.145 175.800 -0.084 0.000 1.122 38 F CA -1.502 56.471 58.000 -0.045 0.000 1.139 38 F CB 0.007 38.987 39.000 -0.032 0.000 1.220 38 F HN 0.396 nan 8.300 nan 0.000 0.499 39 A N 6.446 129.054 122.820 -0.353 0.000 2.359 39 A HA 0.749 5.069 4.320 -0.001 0.000 0.303 39 A C -1.499 175.800 177.584 -0.474 0.000 1.066 39 A CA -0.378 51.312 52.037 -0.578 0.000 0.730 39 A CB 1.268 19.580 19.000 -1.148 0.000 1.211 39 A HN 1.143 nan 8.150 nan 0.000 0.439 40 V N 0.242 119.928 119.914 -0.379 0.000 2.789 40 V HA 0.922 5.042 4.120 -0.001 0.000 0.311 40 V C 0.380 176.501 176.094 0.045 0.000 1.073 40 V CA -0.199 62.018 62.300 -0.138 0.000 0.921 40 V CB 1.282 32.960 31.823 -0.242 0.000 1.009 40 V HN 1.634 nan 8.190 nan 0.000 0.426 41 G N 2.228 111.137 108.800 0.181 0.000 2.265 41 G HA2 0.498 4.457 3.960 -0.001 0.000 0.240 41 G HA3 0.498 4.457 3.960 -0.001 0.000 0.240 41 G C 0.553 175.556 174.900 0.172 0.000 1.270 41 G CA 0.221 45.420 45.100 0.165 0.000 0.901 41 G HN 2.023 nan 8.290 nan 0.000 0.507 42 A N 1.512 124.409 122.820 0.128 0.000 2.624 42 A HA 0.776 5.096 4.320 -0.001 0.000 0.287 42 A C 0.718 178.289 177.584 -0.022 0.000 1.087 42 A CA 0.749 52.868 52.037 0.136 0.000 0.964 42 A CB 0.172 19.221 19.000 0.080 0.000 1.231 42 A HN 1.780 nan 8.150 nan 0.000 0.551 43 A N 0.426 123.096 122.820 -0.250 0.000 2.556 43 A HA 0.774 5.094 4.320 -0.001 0.000 0.294 43 A C -3.056 174.014 177.584 -0.858 0.000 1.091 43 A CA -1.595 50.140 52.037 -0.503 0.000 0.704 43 A CB 0.952 19.827 19.000 -0.210 0.000 1.300 43 A HN -0.016 nan 8.150 nan 0.000 0.406 44 P HA 0.073 nan 4.420 nan 0.000 0.231 44 P C -0.315 176.811 177.300 -0.291 0.000 1.756 44 P CA 0.316 63.016 63.100 -0.666 0.000 0.990 44 P CB -1.019 30.445 31.700 -0.394 0.000 1.973 45 H N 3.761 122.640 119.070 -0.318 0.000 3.034 45 H HA 0.029 4.585 4.556 -0.001 0.000 0.324 45 H C -0.804 174.403 175.328 -0.202 0.000 1.015 45 H CA -0.769 55.137 56.048 -0.236 0.000 1.429 45 H CB 0.787 30.424 29.762 -0.208 0.000 1.429 45 H HN 0.132 nan 8.280 nan 0.000 0.585 46 P HA -0.193 nan 4.420 nan 0.000 0.220 46 P C 0.865 178.260 177.300 0.158 0.000 1.148 46 P CA 1.041 64.075 63.100 -0.110 0.000 0.803 46 P CB 0.147 31.744 31.700 -0.173 0.000 0.782 47 F N -0.469 119.559 119.950 0.131 0.000 2.604 47 F HA 0.088 4.614 4.527 -0.001 0.000 0.298 47 F C 1.536 177.243 175.800 -0.155 0.000 1.131 47 F CA -0.342 57.669 58.000 0.018 0.000 1.457 47 F CB -1.170 37.883 39.000 0.088 0.000 1.095 47 F HN -0.144 nan 8.300 nan 0.000 0.574 48 L N -0.409 120.831 121.223 0.027 0.000 2.292 48 L HA 0.184 4.523 4.340 -0.001 0.000 0.284 48 L C 1.361 178.184 176.870 -0.079 0.000 1.065 48 L CA -0.455 54.318 54.840 -0.111 0.000 0.806 48 L CB 1.149 43.101 42.059 -0.179 0.000 1.175 48 L HN -0.020 nan 8.230 nan 0.000 0.431 49 H N 1.615 120.641 119.070 -0.073 0.000 2.395 49 H HA 0.126 4.681 4.556 -0.001 0.000 0.299 49 H C 0.122 175.435 175.328 -0.025 0.000 1.070 49 H CA 1.048 57.068 56.048 -0.046 0.000 1.356 49 H CB 0.249 29.964 29.762 -0.077 0.000 1.401 49 H HN 0.438 nan 8.280 nan 0.000 0.524 50 R N -0.650 119.914 120.500 0.108 0.000 2.774 50 R HA 0.394 4.733 4.340 -0.001 0.000 0.272 50 R C -1.672 174.681 176.300 0.089 0.000 1.000 50 R CA -1.011 55.097 56.100 0.013 0.000 0.906 50 R CB 2.272 32.564 30.300 -0.013 0.000 1.227 50 R HN 0.117 nan 8.270 nan 0.000 0.468 51 Y N -1.698 118.594 120.300 -0.013 0.000 2.609 51 Y HA 0.419 4.969 4.550 -0.001 0.000 0.336 51 Y C -1.402 174.540 175.900 0.070 0.000 1.129 51 Y CA -1.568 56.532 58.100 0.000 0.000 1.040 51 Y CB 0.493 38.934 38.460 -0.032 0.000 1.310 51 Y HN 0.509 nan 8.280 nan 0.000 0.460 52 Y N 2.787 123.130 120.300 0.071 0.000 2.496 52 Y HA 0.318 4.867 4.550 -0.001 0.000 0.334 52 Y C -0.496 175.420 175.900 0.026 0.000 1.080 52 Y CA -0.672 57.427 58.100 -0.003 0.000 1.355 52 Y CB 0.824 39.273 38.460 -0.019 0.000 1.193 52 Y HN 0.732 nan 8.280 nan 0.000 0.523 53 Q N 7.218 126.931 119.800 -0.145 0.000 2.506 53 Q HA 0.271 4.611 4.340 -0.001 0.000 0.242 53 Q C 0.911 176.642 176.000 -0.448 0.000 1.060 53 Q CA -0.428 55.227 55.803 -0.246 0.000 0.826 53 Q CB 0.922 29.574 28.738 -0.144 0.000 1.169 53 Q HN 0.808 nan 8.270 nan 0.000 0.521 54 R N 1.010 121.038 120.500 -0.787 0.000 2.200 54 R HA -0.203 4.136 4.340 -0.001 0.000 0.234 54 R C 2.074 178.096 176.300 -0.464 0.000 1.127 54 R CA 1.396 56.952 56.100 -0.907 0.000 0.989 54 R CB 0.143 29.694 30.300 -1.247 0.000 0.869 54 R HN 0.604 nan 8.270 nan 0.000 0.459 55 Q N 0.706 120.325 119.800 -0.302 0.000 2.297 55 Q HA -0.117 4.223 4.340 -0.001 0.000 0.204 55 Q C 1.398 177.346 176.000 -0.086 0.000 0.962 55 Q CA 1.272 56.982 55.803 -0.155 0.000 0.879 55 Q CB 0.009 28.680 28.738 -0.110 0.000 0.947 55 Q HN 0.420 nan 8.270 nan 0.000 0.462 56 L N 1.189 122.360 121.223 -0.087 0.000 2.629 56 L HA 0.245 4.585 4.340 -0.001 0.000 0.230 56 L C 0.606 177.481 176.870 0.010 0.000 1.151 56 L CA -0.224 54.597 54.840 -0.033 0.000 0.924 56 L CB 0.496 42.534 42.059 -0.035 0.000 1.137 56 L HN -0.004 nan 8.230 nan 0.000 0.457 57 S N -1.101 114.615 115.700 0.027 0.000 2.566 57 S HA 0.231 4.701 4.470 -0.001 0.000 0.324 57 S C 1.184 175.855 174.600 0.119 0.000 1.081 57 S CA -0.620 57.640 58.200 0.100 0.000 1.105 57 S CB 1.297 64.607 63.200 0.183 0.000 0.981 57 S HN 0.256 nan 8.310 nan 0.000 0.464 58 S N 3.325 119.080 115.700 0.092 0.000 2.374 58 S HA -0.162 4.307 4.470 -0.001 0.000 0.227 58 S C 1.847 176.509 174.600 0.103 0.000 1.037 58 S CA 2.022 60.272 58.200 0.083 0.000 1.024 58 S CB -0.884 62.351 63.200 0.058 0.000 0.861 58 S HN 0.938 nan 8.310 nan 0.000 0.456 59 T N -1.845 112.782 114.554 0.121 0.000 3.129 59 T HA 0.146 4.496 4.350 -0.001 0.000 0.251 59 T C 0.404 175.186 174.700 0.137 0.000 1.117 59 T CA -0.397 61.768 62.100 0.107 0.000 1.034 59 T CB -0.644 68.280 68.868 0.094 0.000 0.968 59 T HN 0.402 nan 8.240 nan 0.000 0.526 60 Y N 3.135 123.488 120.300 0.088 0.000 2.597 60 Y HA 0.354 4.904 4.550 -0.001 0.000 0.336 60 Y C 0.123 176.066 175.900 0.073 0.000 1.216 60 Y CA -0.804 57.359 58.100 0.106 0.000 1.463 60 Y CB 0.405 38.920 38.460 0.091 0.000 1.303 60 Y HN 0.052 nan 8.280 nan 0.000 0.576 61 R N 4.893 124.835 120.500 -0.930 0.000 2.514 61 R HA 0.160 4.500 4.340 -0.001 0.000 0.296 61 R C -1.562 174.208 176.300 -0.882 0.000 1.012 61 R CA -1.028 54.629 56.100 -0.738 0.000 0.897 61 R CB 1.266 31.395 30.300 -0.285 0.000 1.184 61 R HN 0.664 nan 8.270 nan 0.000 0.440 62 D N 2.894 122.909 120.400 -0.642 0.000 2.350 62 D HA 0.081 4.721 4.640 -0.001 0.000 0.249 62 D C 0.553 176.796 176.300 -0.096 0.000 1.119 62 D CA 0.004 53.875 54.000 -0.215 0.000 0.886 62 D CB 1.302 42.131 40.800 0.048 0.000 1.195 62 D HN 0.490 nan 8.370 nan 0.000 0.437 63 L N 3.122 124.336 121.223 -0.014 0.000 2.640 63 L HA 0.217 4.557 4.340 -0.001 0.000 0.230 63 L C 0.715 177.605 176.870 0.033 0.000 1.123 63 L CA -0.137 54.708 54.840 0.010 0.000 0.900 63 L CB 0.029 42.107 42.059 0.032 0.000 1.146 63 L HN 0.447 nan 8.230 nan 0.000 0.484 64 R N 0.863 121.393 120.500 0.050 0.000 3.267 64 R HA -0.189 4.150 4.340 -0.001 0.000 0.254 64 R C -0.190 176.139 176.300 0.049 0.000 0.993 64 R CA 0.643 56.774 56.100 0.050 0.000 0.670 64 R CB -1.520 28.801 30.300 0.034 0.000 1.125 64 R HN 0.236 nan 8.270 nan 0.000 0.434 65 K N -0.380 120.058 120.400 0.063 0.000 2.557 65 K HA 0.504 4.823 4.320 -0.001 0.000 0.261 65 K C -0.517 176.129 176.600 0.077 0.000 0.932 65 K CA -0.171 56.152 56.287 0.060 0.000 0.829 65 K CB 1.945 34.478 32.500 0.054 0.000 1.358 65 K HN 0.153 nan 8.250 nan 0.000 0.430 66 G N 0.895 109.737 108.800 0.070 0.000 2.471 66 G HA2 0.651 4.611 3.960 -0.001 0.000 0.332 66 G HA3 0.651 4.611 3.960 -0.001 0.000 0.332 66 G C -0.893 174.055 174.900 0.080 0.000 1.176 66 G CA -0.646 44.504 45.100 0.084 0.000 0.949 66 G HN 0.436 nan 8.290 nan 0.000 0.488 67 V N -1.606 118.362 119.914 0.089 0.000 2.709 67 V HA 0.707 4.827 4.120 -0.001 0.000 0.308 67 V C -1.525 174.552 176.094 -0.029 0.000 1.062 67 V CA -1.274 61.043 62.300 0.029 0.000 0.901 67 V CB 1.497 33.348 31.823 0.047 0.000 1.003 67 V HN 0.752 nan 8.190 nan 0.000 0.425 68 Y N 3.452 123.613 120.300 -0.231 0.000 2.349 68 Y HA 0.733 5.283 4.550 -0.001 0.000 0.324 68 Y C -0.835 174.811 175.900 -0.423 0.000 1.005 68 Y CA -0.779 57.143 58.100 -0.296 0.000 1.240 68 Y CB 2.002 40.359 38.460 -0.172 0.000 1.117 68 Y HN 0.591 nan 8.280 nan 0.000 0.463 69 V N 9.181 128.415 119.914 -1.133 0.000 2.257 69 V HA 0.359 4.479 4.120 -0.001 0.000 0.269 69 V C -2.248 173.354 176.094 -0.820 0.000 1.040 69 V CA -1.646 60.062 62.300 -0.985 0.000 0.813 69 V CB 0.330 31.208 31.823 -1.574 0.000 1.065 69 V HN 0.609 nan 8.190 nan 0.000 0.457 70 P HA 0.500 nan 4.420 nan 0.000 0.276 70 P C -1.327 175.893 177.300 -0.132 0.000 1.252 70 P CA -0.037 62.830 63.100 -0.388 0.000 0.802 70 P CB 1.411 33.064 31.700 -0.079 0.000 1.035 71 Y N -3.582 116.673 120.300 -0.075 0.000 2.905 71 Y HA 0.482 5.032 4.550 -0.001 0.000 0.322 71 Y C -0.497 175.413 175.900 0.016 0.000 1.455 71 Y CA -1.266 56.828 58.100 -0.011 0.000 1.083 71 Y CB -0.449 38.023 38.460 0.020 0.000 1.473 71 Y HN 0.074 nan 8.280 nan 0.000 0.449 72 T N 3.077 117.812 114.554 0.300 0.000 2.817 72 T HA 0.089 4.439 4.350 -0.001 0.000 0.295 72 T C 0.203 175.004 174.700 0.169 0.000 0.958 72 T CA 0.480 62.681 62.100 0.167 0.000 1.157 72 T CB 0.065 69.017 68.868 0.139 0.000 0.898 72 T HN 0.637 nan 8.240 nan 0.000 0.536 73 Q N 0.120 119.950 119.800 0.050 0.000 2.468 73 Q HA -0.181 4.159 4.340 -0.001 0.000 0.256 73 Q C 0.322 176.307 176.000 -0.025 0.000 0.984 73 Q CA 1.518 57.339 55.803 0.031 0.000 1.110 73 Q CB -1.392 27.394 28.738 0.080 0.000 1.527 73 Q HN 1.115 nan 8.270 nan 0.000 0.535 74 G N -0.865 107.753 108.800 -0.304 0.000 2.554 74 G HA2 0.684 4.644 3.960 -0.001 0.000 0.306 74 G HA3 0.684 4.644 3.960 -0.001 0.000 0.306 74 G C -1.379 172.739 174.900 -1.304 0.000 1.320 74 G CA -0.038 44.706 45.100 -0.592 0.000 0.800 74 G HN 0.180 nan 8.290 nan 0.000 0.481 75 K N -1.507 118.303 120.400 -0.983 0.000 2.685 75 K HA 0.589 4.908 4.320 -0.001 0.000 0.290 75 K C -1.513 174.956 176.600 -0.219 0.000 1.018 75 K CA -1.120 54.711 56.287 -0.761 0.000 0.860 75 K CB 1.395 33.483 32.500 -0.686 0.000 1.498 75 K HN 1.120 nan 8.250 nan 0.000 0.390 76 W N 0.771 121.829 121.300 -0.404 0.000 3.033 76 W HA 0.684 5.344 4.660 -0.001 0.000 0.336 76 W C -1.441 174.830 176.519 -0.412 0.000 1.173 76 W CA -0.635 56.454 57.345 -0.427 0.000 1.185 76 W CB 1.308 30.372 29.460 -0.660 0.000 1.425 76 W HN 0.932 nan 8.180 nan 0.000 0.536 77 E N 1.388 121.619 120.200 0.051 0.000 2.367 77 E HA 0.840 5.190 4.350 -0.001 0.000 0.273 77 E C -0.692 176.081 176.600 0.289 0.000 0.903 77 E CA -0.962 55.470 56.400 0.053 0.000 0.764 77 E CB 2.575 32.311 29.700 0.060 0.000 1.252 77 E HN 0.748 nan 8.360 nan 0.000 0.446 78 G N 0.733 109.699 108.800 0.276 0.000 2.619 78 G HA2 0.405 4.365 3.960 -0.001 0.000 0.305 78 G HA3 0.405 4.365 3.960 -0.001 0.000 0.305 78 G C -1.557 173.455 174.900 0.187 0.000 1.330 78 G CA -0.852 44.394 45.100 0.242 0.000 0.789 78 G HN 0.491 nan 8.290 nan 0.000 0.487 79 E N -0.106 120.192 120.200 0.164 0.000 2.171 79 E HA 0.492 4.841 4.350 -0.001 0.000 0.271 79 E C -0.596 176.109 176.600 0.176 0.000 0.916 79 E CA -0.503 55.986 56.400 0.149 0.000 0.774 79 E CB 2.514 32.289 29.700 0.126 0.000 1.128 79 E HN 0.261 nan 8.360 nan 0.000 0.403 80 L N 2.497 123.817 121.223 0.161 0.000 2.305 80 L HA 0.574 4.914 4.340 -0.001 0.000 0.281 80 L C 0.666 177.633 176.870 0.163 0.000 1.085 80 L CA -0.134 54.801 54.840 0.159 0.000 0.813 80 L CB 0.928 43.062 42.059 0.126 0.000 1.157 80 L HN 0.672 nan 8.230 nan 0.000 0.436 81 G N 1.050 109.961 108.800 0.185 0.000 2.911 81 G HA2 0.728 4.688 3.960 -0.001 0.000 0.299 81 G HA3 0.728 4.688 3.960 -0.001 0.000 0.299 81 G C -1.050 173.902 174.900 0.086 0.000 1.283 81 G CA -0.082 45.075 45.100 0.096 0.000 0.805 81 G HN 0.528 nan 8.290 nan 0.000 0.548 82 T N -2.532 112.023 114.554 0.002 0.000 2.865 82 T HA 0.745 5.094 4.350 -0.001 0.000 0.294 82 T C -1.481 173.279 174.700 0.101 0.000 1.119 82 T CA -0.573 61.569 62.100 0.070 0.000 1.007 82 T CB 2.891 71.779 68.868 0.033 0.000 1.225 82 T HN 0.688 nan 8.240 nan 0.000 0.515 83 D N -0.711 119.776 120.400 0.145 0.000 2.769 83 D HA 0.295 4.935 4.640 -0.001 0.000 0.309 83 D C -1.334 175.047 176.300 0.136 0.000 1.315 83 D CA -0.644 53.459 54.000 0.172 0.000 0.780 83 D CB 1.345 42.329 40.800 0.306 0.000 1.312 83 D HN 0.694 nan 8.370 nan 0.000 0.437 84 L N 1.190 122.486 121.223 0.123 0.000 2.290 84 L HA 0.559 4.899 4.340 -0.001 0.000 0.284 84 L C -0.281 176.649 176.870 0.100 0.000 1.078 84 L CA -0.672 54.225 54.840 0.095 0.000 0.815 84 L CB 1.329 43.432 42.059 0.073 0.000 1.162 84 L HN 0.103 nan 8.230 nan 0.000 0.435 85 V N 2.292 122.274 119.914 0.113 0.000 2.656 85 V HA 0.638 4.757 4.120 -0.001 0.000 0.307 85 V C -0.183 175.970 176.094 0.100 0.000 1.051 85 V CA -0.438 61.934 62.300 0.121 0.000 0.893 85 V CB 2.097 34.041 31.823 0.203 0.000 0.999 85 V HN 0.884 nan 8.190 nan 0.000 0.426 86 S N 4.571 120.301 115.700 0.049 0.000 2.618 86 S HA 0.772 5.241 4.470 -0.001 0.000 0.277 86 S C -1.264 173.335 174.600 -0.001 0.000 1.138 86 S CA -0.721 57.501 58.200 0.036 0.000 0.844 86 S CB 2.002 65.212 63.200 0.017 0.000 1.127 86 S HN 0.536 nan 8.310 nan 0.000 0.474 87 I N 2.613 123.186 120.570 0.005 0.000 2.464 87 I HA 0.340 4.510 4.170 -0.001 0.000 0.277 87 I C -2.009 174.089 176.117 -0.033 0.000 1.040 87 I CA -2.385 58.909 61.300 -0.011 0.000 1.153 87 I CB 1.763 39.771 38.000 0.014 0.000 1.274 87 I HN 0.466 nan 8.210 nan 0.000 0.469 88 P HA -0.214 nan 4.420 nan 0.000 0.217 88 P C 0.663 177.755 177.300 -0.346 0.000 1.162 88 P CA 1.666 64.620 63.100 -0.244 0.000 0.901 88 P CB 0.014 31.515 31.700 -0.331 0.000 0.793 89 H N -1.089 118.002 119.070 0.035 0.000 2.638 89 H HA 0.490 5.045 4.556 -0.001 0.000 0.293 89 H C 1.083 176.445 175.328 0.057 0.000 1.316 89 H CA 0.207 56.281 56.048 0.044 0.000 1.099 89 H CB -0.414 29.372 29.762 0.040 0.000 1.515 89 H HN 0.148 nan 8.280 nan 0.000 0.505 90 G N 0.916 109.776 108.800 0.100 0.000 3.166 90 G HA2 0.308 4.267 3.960 -0.001 0.000 0.267 90 G HA3 0.308 4.267 3.960 -0.001 0.000 0.267 90 G C -2.653 172.307 174.900 0.100 0.000 1.256 90 G CA -1.211 43.958 45.100 0.114 0.000 0.859 90 G HN -0.054 nan 8.290 nan 0.000 0.590 91 P HA 0.125 nan 4.420 nan 0.000 0.271 91 P C -0.675 176.650 177.300 0.043 0.000 1.218 91 P CA -0.105 63.047 63.100 0.087 0.000 0.780 91 P CB 0.860 32.609 31.700 0.081 0.000 0.901 92 N N 1.626 120.345 118.700 0.032 0.000 3.178 92 N HA 0.253 4.993 4.740 -0.001 0.000 0.300 92 N C -0.311 175.199 175.510 0.000 0.000 1.242 92 N CA -0.340 52.716 53.050 0.010 0.000 1.192 92 N CB -0.549 37.943 38.487 0.007 0.000 1.463 92 N HN 0.197 nan 8.380 nan 0.000 0.539 93 V N -1.907 118.004 119.914 -0.005 0.000 3.181 93 V HA 0.714 4.834 4.120 -0.001 0.000 0.308 93 V C -0.211 175.875 176.094 -0.014 0.000 1.214 93 V CA -0.817 61.470 62.300 -0.022 0.000 1.053 93 V CB 1.883 33.679 31.823 -0.045 0.000 1.069 93 V HN 0.063 nan 8.190 nan 0.000 0.441 94 T N 1.702 116.243 114.554 -0.022 0.000 2.886 94 T HA 0.786 5.135 4.350 -0.001 0.000 0.292 94 T C -0.519 174.167 174.700 -0.023 0.000 1.012 94 T CA -0.335 61.762 62.100 -0.004 0.000 0.982 94 T CB 1.560 70.430 68.868 0.004 0.000 1.018 94 T HN 1.568 nan 8.240 nan 0.000 0.451 95 V N 0.811 120.722 119.914 -0.006 0.000 3.040 95 V HA 0.758 4.877 4.120 -0.001 0.000 0.312 95 V C -0.495 175.609 176.094 0.016 0.000 1.115 95 V CA -1.552 60.724 62.300 -0.041 0.000 0.998 95 V CB 2.026 33.758 31.823 -0.151 0.000 1.042 95 V HN 0.849 nan 8.190 nan 0.000 0.433 96 R N 1.736 122.236 120.500 0.000 0.000 2.207 96 R HA 0.794 5.134 4.340 -0.001 0.000 0.334 96 R C -0.343 175.987 176.300 0.050 0.000 1.013 96 R CA 0.228 56.351 56.100 0.038 0.000 0.858 96 R CB 0.914 31.226 30.300 0.020 0.000 1.094 96 R HN 1.249 nan 8.270 nan 0.000 0.457 97 A N 4.116 127.014 122.820 0.130 0.000 2.413 97 A HA 0.438 4.758 4.320 -0.001 0.000 0.307 97 A C -0.953 176.759 177.584 0.213 0.000 1.087 97 A CA -1.077 51.076 52.037 0.192 0.000 0.750 97 A CB 1.208 20.444 19.000 0.393 0.000 1.296 97 A HN 0.786 nan 8.150 nan 0.000 0.423 98 N N 0.534 119.360 118.700 0.210 0.000 2.458 98 N HA 0.322 5.061 4.740 -0.001 0.000 0.258 98 N C -0.779 174.890 175.510 0.265 0.000 1.219 98 N CA 0.705 53.876 53.050 0.202 0.000 0.902 98 N CB 0.449 39.039 38.487 0.172 0.000 1.076 98 N HN 0.519 nan 8.380 nan 0.000 0.455 99 I N 0.600 121.267 120.570 0.162 0.000 2.499 99 I HA 0.327 4.497 4.170 -0.001 0.000 0.288 99 I C -0.237 175.907 176.117 0.046 0.000 1.048 99 I CA -1.120 60.176 61.300 -0.007 0.000 1.062 99 I CB 1.942 39.875 38.000 -0.112 0.000 1.238 99 I HN 0.347 nan 8.210 nan 0.000 0.426 100 A N 4.978 127.782 122.820 -0.026 0.000 2.343 100 A HA 0.709 5.028 4.320 -0.001 0.000 0.305 100 A C 0.435 178.021 177.584 0.002 0.000 1.308 100 A CA -0.416 51.661 52.037 0.066 0.000 0.949 100 A CB 0.268 19.361 19.000 0.155 0.000 1.148 100 A HN 0.832 nan 8.150 nan 0.000 0.545 101 A N 4.118 127.011 122.820 0.121 0.000 2.457 101 A HA 0.469 4.788 4.320 -0.001 0.000 0.298 101 A C 0.198 177.843 177.584 0.103 0.000 1.288 101 A CA -0.206 51.911 52.037 0.133 0.000 0.956 101 A CB -0.585 18.497 19.000 0.137 0.000 1.135 101 A HN 0.771 nan 8.150 nan 0.000 0.535 102 I N 3.552 124.156 120.570 0.056 0.000 2.505 102 I HA 0.021 4.191 4.170 -0.001 0.000 0.287 102 I C 1.562 177.753 176.117 0.125 0.000 1.104 102 I CA 0.444 61.801 61.300 0.094 0.000 1.387 102 I CB 0.907 38.920 38.000 0.022 0.000 1.404 102 I HN 0.828 nan 8.210 nan 0.000 0.528 103 T N 1.129 115.761 114.554 0.130 0.000 3.001 103 T HA 0.240 4.589 4.350 -0.001 0.000 0.251 103 T C 0.389 175.147 174.700 0.096 0.000 1.040 103 T CA -0.177 61.975 62.100 0.087 0.000 0.985 103 T CB 0.420 69.329 68.868 0.068 0.000 1.011 103 T HN 0.613 nan 8.240 nan 0.000 0.509 104 E N 0.654 120.933 120.200 0.131 0.000 2.375 104 E HA 0.518 4.868 4.350 -0.001 0.000 0.280 104 E C -1.713 174.963 176.600 0.127 0.000 0.972 104 E CA -0.620 55.854 56.400 0.123 0.000 0.782 104 E CB 2.100 31.858 29.700 0.096 0.000 1.229 104 E HN 0.339 nan 8.360 nan 0.000 0.439 105 S N 2.200 117.976 115.700 0.127 0.000 2.547 105 S HA 0.541 5.010 4.470 -0.001 0.000 0.270 105 S C -1.674 172.986 174.600 0.100 0.000 1.150 105 S CA -1.022 57.233 58.200 0.092 0.000 0.850 105 S CB 1.872 65.102 63.200 0.051 0.000 1.118 105 S HN 0.471 nan 8.310 nan 0.000 0.461 106 D N 0.380 120.825 120.400 0.075 0.000 2.863 106 D HA 0.459 5.099 4.640 -0.001 0.000 0.245 106 D C -0.791 175.611 176.300 0.170 0.000 1.211 106 D CA -0.459 53.596 54.000 0.092 0.000 0.888 106 D CB 1.114 41.926 40.800 0.020 0.000 1.483 106 D HN 0.708 nan 8.370 nan 0.000 0.533 107 K N 2.183 122.711 120.400 0.214 0.000 3.035 107 K HA -0.256 4.063 4.320 -0.001 0.000 0.262 107 K C -0.007 176.825 176.600 0.387 0.000 1.024 107 K CA 0.452 56.905 56.287 0.277 0.000 0.748 107 K CB -1.184 31.464 32.500 0.247 0.000 1.247 107 K HN 0.449 nan 8.250 nan 0.000 0.482 108 F N 0.305 120.337 119.950 0.137 0.000 2.387 108 F HA 0.240 4.766 4.527 -0.001 0.000 0.278 108 F C 0.696 176.461 175.800 -0.057 0.000 1.010 108 F CA 0.085 58.095 58.000 0.016 0.000 1.236 108 F CB 0.272 39.154 39.000 -0.197 0.000 1.137 108 F HN -0.080 nan 8.300 nan 0.000 0.604 109 F N 1.861 121.826 119.950 0.024 0.000 2.450 109 F HA 0.297 4.824 4.527 -0.001 0.000 0.339 109 F C 0.138 175.902 175.800 -0.060 0.000 1.146 109 F CA -0.481 57.375 58.000 -0.239 0.000 1.267 109 F CB -0.016 38.825 39.000 -0.264 0.000 1.178 109 F HN -0.237 nan 8.300 nan 0.000 0.585 110 I N 2.263 122.772 120.570 -0.101 0.000 2.354 110 I HA 0.160 4.329 4.170 -0.001 0.000 0.292 110 I C -0.095 175.825 176.117 -0.329 0.000 0.989 110 I CA -0.882 60.332 61.300 -0.142 0.000 1.188 110 I CB 1.153 39.042 38.000 -0.185 0.000 1.342 110 I HN 0.446 nan 8.210 nan 0.000 0.457 111 N N 4.883 123.157 118.700 -0.711 0.000 2.427 111 N HA 0.179 4.919 4.740 -0.001 0.000 0.269 111 N C 0.744 175.939 175.510 -0.526 0.000 1.235 111 N CA 1.348 53.685 53.050 -1.187 0.000 0.934 111 N CB 0.543 38.111 38.487 -1.532 0.000 1.121 111 N HN 0.881 nan 8.380 nan 0.000 0.480 112 G N 1.476 110.052 108.800 -0.373 0.000 2.184 112 G HA2 -0.226 3.733 3.960 -0.001 0.000 0.206 112 G HA3 -0.226 3.733 3.960 -0.001 0.000 0.206 112 G C 0.122 174.943 174.900 -0.131 0.000 0.995 112 G CA 0.236 45.217 45.100 -0.199 0.000 0.651 112 G HN 0.937 nan 8.290 nan 0.000 0.511 113 S N -0.812 114.759 115.700 -0.215 0.000 2.652 113 S HA 0.552 5.021 4.470 -0.001 0.000 0.270 113 S C 0.627 175.098 174.600 -0.215 0.000 1.243 113 S CA 0.162 58.201 58.200 -0.268 0.000 0.999 113 S CB 1.731 64.564 63.200 -0.612 0.000 0.973 113 S HN 0.324 nan 8.310 nan 0.000 0.544 114 N N 0.833 119.364 118.700 -0.282 0.000 2.275 114 N HA 0.170 4.909 4.740 -0.001 0.000 0.236 114 N C -0.658 174.508 175.510 -0.573 0.000 1.154 114 N CA -0.513 52.272 53.050 -0.442 0.000 0.866 114 N CB 0.291 38.558 38.487 -0.367 0.000 1.093 114 N HN 0.811 nan 8.380 nan 0.000 0.515 115 W N -0.265 120.784 121.300 -0.418 0.000 2.882 115 W HA 0.501 5.161 4.660 -0.001 0.000 0.345 115 W C -0.736 175.708 176.519 -0.124 0.000 1.125 115 W CA -0.653 56.474 57.345 -0.362 0.000 1.167 115 W CB 0.744 30.005 29.460 -0.332 0.000 1.431 115 W HN -0.153 nan 8.180 nan 0.000 0.543 116 E N 0.902 121.299 120.200 0.328 0.000 2.676 116 E HA 0.361 4.711 4.350 -0.001 0.000 0.225 116 E C 0.430 177.261 176.600 0.385 0.000 0.944 116 E CA 0.033 56.521 56.400 0.147 0.000 1.156 116 E CB 1.561 31.276 29.700 0.025 0.000 1.117 116 E HN 0.675 nan 8.360 nan 0.000 0.523 117 G N 0.135 109.271 108.800 0.559 0.000 2.548 117 G HA2 0.599 4.558 3.960 -0.001 0.000 0.301 117 G HA3 0.599 4.558 3.960 -0.001 0.000 0.301 117 G C -1.836 173.183 174.900 0.199 0.000 1.349 117 G CA -0.692 44.627 45.100 0.365 0.000 0.792 117 G HN 0.051 nan 8.290 nan 0.000 0.481 118 I N -0.596 120.023 120.570 0.081 0.000 2.686 118 I HA 0.690 4.859 4.170 -0.001 0.000 0.295 118 I C -1.749 174.426 176.117 0.098 0.000 1.114 118 I CA -1.191 60.105 61.300 -0.006 0.000 1.038 118 I CB 2.170 40.189 38.000 0.032 0.000 1.238 118 I HN 0.491 nan 8.210 nan 0.000 0.420 119 L N 7.524 128.748 121.223 0.002 0.000 2.295 119 L HA 0.671 5.011 4.340 -0.001 0.000 0.281 119 L C -0.064 176.766 176.870 -0.067 0.000 1.018 119 L CA -0.080 54.731 54.840 -0.047 0.000 0.841 119 L CB 1.044 42.942 42.059 -0.270 0.000 1.218 119 L HN 0.639 nan 8.230 nan 0.000 0.424 120 G N 5.218 114.028 108.800 0.016 0.000 2.351 120 G HA2 0.415 4.374 3.960 -0.001 0.000 0.287 120 G HA3 0.415 4.374 3.960 -0.001 0.000 0.287 120 G C 0.370 175.258 174.900 -0.019 0.000 1.159 120 G CA -0.354 44.753 45.100 0.011 0.000 0.929 120 G HN 0.730 nan 8.290 nan 0.000 0.435 121 L N 2.001 123.178 121.223 -0.078 0.000 2.693 121 L HA 0.275 4.614 4.340 -0.001 0.000 0.235 121 L C 1.888 178.736 176.870 -0.036 0.000 1.127 121 L CA -0.137 54.621 54.840 -0.137 0.000 0.914 121 L CB 0.074 41.873 42.059 -0.434 0.000 1.193 121 L HN 0.588 nan 8.230 nan 0.000 0.502 122 A N -0.696 122.088 122.820 -0.060 0.000 2.260 122 A HA 0.364 4.683 4.320 -0.001 0.000 0.278 122 A C -0.650 176.740 177.584 -0.323 0.000 1.269 122 A CA 0.024 51.866 52.037 -0.324 0.000 0.824 122 A CB 0.043 18.898 19.000 -0.241 0.000 1.238 122 A HN 0.091 nan 8.150 nan 0.000 0.507 123 Y N -2.081 118.108 120.300 -0.185 0.000 2.458 123 Y HA 0.456 5.006 4.550 -0.001 0.000 0.322 123 Y C 1.690 177.578 175.900 -0.019 0.000 1.259 123 Y CA 0.179 58.240 58.100 -0.065 0.000 1.302 123 Y CB 0.898 39.323 38.460 -0.057 0.000 1.314 123 Y HN 0.676 nan 8.280 nan 0.000 0.509 124 A N 0.445 123.396 122.820 0.218 0.000 1.948 124 A HA -0.289 4.030 4.320 -0.001 0.000 0.220 124 A C 1.975 179.623 177.584 0.106 0.000 1.177 124 A CA 2.187 54.303 52.037 0.133 0.000 0.636 124 A CB -0.810 18.261 19.000 0.118 0.000 0.815 124 A HN 0.912 nan 8.150 nan 0.000 0.449 125 E N 0.417 120.692 120.200 0.126 0.000 2.147 125 E HA -0.200 4.150 4.350 -0.001 0.000 0.199 125 E C 1.483 178.148 176.600 0.109 0.000 1.005 125 E CA 1.797 58.271 56.400 0.124 0.000 0.810 125 E CB -0.380 29.434 29.700 0.190 0.000 0.736 125 E HN 0.824 nan 8.360 nan 0.000 0.460 126 I N -2.860 117.738 120.570 0.046 0.000 3.941 126 I HA 0.482 4.651 4.170 -0.001 0.000 0.335 126 I C 0.488 176.593 176.117 -0.021 0.000 1.402 126 I CA -0.476 60.799 61.300 -0.040 0.000 1.112 126 I CB 0.261 38.062 38.000 -0.333 0.000 1.043 126 I HN -0.001 nan 8.210 nan 0.000 0.395 127 A N 1.616 124.454 122.820 0.029 0.000 2.445 127 A HA 0.561 4.881 4.320 -0.001 0.000 0.242 127 A C -0.024 177.594 177.584 0.055 0.000 1.075 127 A CA -0.080 51.991 52.037 0.057 0.000 0.777 127 A CB 0.295 19.343 19.000 0.080 0.000 1.013 127 A HN 0.487 nan 8.150 nan 0.000 0.493 128 R N 1.619 122.158 120.500 0.065 0.000 2.589 128 R HA 0.475 4.815 4.340 -0.001 0.000 0.293 128 R C -1.834 174.502 176.300 0.059 0.000 0.963 128 R CA -1.902 54.220 56.100 0.036 0.000 0.905 128 R CB 1.286 31.570 30.300 -0.027 0.000 1.144 128 R HN 0.521 nan 8.270 nan 0.000 0.459 129 P HA -0.037 nan 4.420 nan 0.000 0.222 129 P C -0.865 176.456 177.300 0.035 0.000 1.153 129 P CA 0.953 64.070 63.100 0.028 0.000 0.798 129 P CB 0.366 32.084 31.700 0.031 0.000 0.796 130 D N -1.795 118.632 120.400 0.046 0.000 2.677 130 D HA 0.090 4.730 4.640 -0.001 0.000 0.298 130 D C -0.381 175.952 176.300 0.055 0.000 1.250 130 D CA -0.668 53.360 54.000 0.047 0.000 0.888 130 D CB -0.320 40.504 40.800 0.039 0.000 1.397 130 D HN -0.263 nan 8.370 nan 0.000 0.461 131 D N -1.271 119.161 120.400 0.053 0.000 2.352 131 D HA -0.030 4.610 4.640 -0.001 0.000 0.232 131 D C 0.978 177.312 176.300 0.057 0.000 1.055 131 D CA 0.489 54.525 54.000 0.060 0.000 0.891 131 D CB -0.071 40.764 40.800 0.058 0.000 0.897 131 D HN 0.264 nan 8.370 nan 0.000 0.529 132 S N -0.634 115.096 115.700 0.051 0.000 2.528 132 S HA 0.030 4.499 4.470 -0.001 0.000 0.219 132 S C 0.739 175.374 174.600 0.057 0.000 0.985 132 S CA -0.607 57.622 58.200 0.048 0.000 0.914 132 S CB -0.304 62.920 63.200 0.040 0.000 0.776 132 S HN 0.250 nan 8.310 nan 0.000 0.526 133 L N 3.414 124.678 121.223 0.068 0.000 2.385 133 L HA 0.365 4.704 4.340 -0.001 0.000 0.285 133 L C 0.173 177.099 176.870 0.092 0.000 1.125 133 L CA -0.233 54.657 54.840 0.082 0.000 0.890 133 L CB 0.109 42.225 42.059 0.095 0.000 1.251 133 L HN 0.264 nan 8.230 nan 0.000 0.445 134 E N 6.739 126.990 120.200 0.084 0.000 2.406 134 E HA 0.123 4.472 4.350 -0.001 0.000 0.258 134 E C -2.159 174.505 176.600 0.107 0.000 1.043 134 E CA -1.471 54.979 56.400 0.083 0.000 0.929 134 E CB 0.559 30.294 29.700 0.058 0.000 0.969 134 E HN 0.437 nan 8.360 nan 0.000 0.462 135 P HA -0.046 nan 4.420 nan 0.000 0.270 135 P C 0.011 177.398 177.300 0.146 0.000 1.223 135 P CA -0.200 62.989 63.100 0.148 0.000 0.785 135 P CB 0.376 32.153 31.700 0.128 0.000 0.923 136 F N 1.472 121.439 119.950 0.027 0.000 2.091 136 F HA -0.235 4.292 4.527 -0.001 0.000 0.299 136 F C 1.974 177.744 175.800 -0.050 0.000 1.103 136 F CA 1.593 59.560 58.000 -0.054 0.000 1.228 136 F CB -0.778 38.098 39.000 -0.208 0.000 0.984 136 F HN 0.201 nan 8.300 nan 0.000 0.477 137 F N 1.317 121.176 119.950 -0.152 0.000 2.186 137 F HA -0.146 4.381 4.527 -0.001 0.000 0.299 137 F C 2.028 177.714 175.800 -0.190 0.000 1.090 137 F CA 1.960 59.817 58.000 -0.238 0.000 1.307 137 F CB -0.596 38.358 39.000 -0.078 0.000 1.019 137 F HN -0.011 nan 8.300 nan 0.000 0.489 138 D N -0.753 119.690 120.400 0.071 0.000 2.149 138 D HA -0.178 4.462 4.640 -0.001 0.000 0.198 138 D C 2.362 178.596 176.300 -0.111 0.000 0.990 138 D CA 1.670 55.691 54.000 0.035 0.000 0.839 138 D CB -0.471 40.384 40.800 0.091 0.000 0.948 138 D HN 0.162 nan 8.370 nan 0.000 0.460 139 S N -0.023 115.556 115.700 -0.202 0.000 2.387 139 S HA -0.059 4.410 4.470 -0.001 0.000 0.226 139 S C 1.753 176.137 174.600 -0.360 0.000 1.026 139 S CA 0.159 58.218 58.200 -0.235 0.000 0.972 139 S CB -0.220 62.857 63.200 -0.205 0.000 0.814 139 S HN 0.173 nan 8.310 nan 0.000 0.477 140 L N 1.945 122.793 121.223 -0.625 0.000 1.994 140 L HA -0.047 4.292 4.340 -0.001 0.000 0.208 140 L C 2.190 178.789 176.870 -0.453 0.000 1.071 140 L CA 1.679 56.115 54.840 -0.674 0.000 0.745 140 L CB -0.708 40.702 42.059 -1.082 0.000 0.892 140 L HN 0.117 nan 8.230 nan 0.000 0.431 141 V N -0.371 119.287 119.914 -0.427 0.000 2.343 141 V HA -0.295 3.824 4.120 -0.001 0.000 0.247 141 V C 2.644 178.665 176.094 -0.122 0.000 1.051 141 V CA 2.082 64.251 62.300 -0.219 0.000 1.036 141 V CB -0.619 31.156 31.823 -0.080 0.000 0.654 141 V HN 0.470 nan 8.190 nan 0.000 0.451 142 K N -0.479 119.850 120.400 -0.118 0.000 2.147 142 K HA -0.183 4.136 4.320 -0.001 0.000 0.205 142 K C 2.066 178.611 176.600 -0.092 0.000 1.049 142 K CA 1.486 57.729 56.287 -0.074 0.000 0.936 142 K CB -0.001 32.463 32.500 -0.061 0.000 0.722 142 K HN 0.551 nan 8.250 nan 0.000 0.446 143 Q N -0.799 118.918 119.800 -0.139 0.000 2.317 143 Q HA 0.050 4.390 4.340 -0.001 0.000 0.220 143 Q C 0.233 176.124 176.000 -0.182 0.000 0.873 143 Q CA 0.410 56.129 55.803 -0.140 0.000 0.936 143 Q CB 1.412 30.069 28.738 -0.135 0.000 1.105 143 Q HN 0.304 nan 8.270 nan 0.000 0.520 144 T N -3.253 111.183 114.554 -0.197 0.000 2.724 144 T HA 0.273 4.623 4.350 -0.001 0.000 0.274 144 T C 0.175 174.755 174.700 -0.201 0.000 0.984 144 T CA -0.759 61.200 62.100 -0.234 0.000 1.024 144 T CB 1.052 69.817 68.868 -0.171 0.000 1.320 144 T HN -0.015 nan 8.240 nan 0.000 0.555 145 H N -0.438 118.610 119.070 -0.036 0.000 2.507 145 H HA 0.443 4.999 4.556 -0.001 0.000 0.294 145 H C 0.026 175.354 175.328 -0.001 0.000 1.064 145 H CA -0.375 55.665 56.048 -0.014 0.000 1.138 145 H CB -0.459 29.302 29.762 -0.001 0.000 1.515 145 H HN 0.269 nan 8.280 nan 0.000 0.547 146 V N 3.666 123.619 119.914 0.066 0.000 2.521 146 V HA 0.074 4.194 4.120 -0.001 0.000 0.286 146 V C -1.738 174.401 176.094 0.075 0.000 1.034 146 V CA -1.250 61.082 62.300 0.052 0.000 1.045 146 V CB 0.944 32.739 31.823 -0.047 0.000 0.974 146 V HN 0.174 nan 8.190 nan 0.000 0.480 147 P HA 0.060 nan 4.420 nan 0.000 0.269 147 P C -0.052 177.371 177.300 0.204 0.000 1.209 147 P CA -0.273 62.911 63.100 0.140 0.000 0.776 147 P CB 0.313 32.097 31.700 0.140 0.000 0.876 148 N N 2.731 121.556 118.700 0.209 0.000 3.193 148 N HA 0.135 4.875 4.740 -0.001 0.000 0.312 148 N C -0.664 175.030 175.510 0.306 0.000 1.261 148 N CA 0.103 53.349 53.050 0.327 0.000 1.208 148 N CB -1.276 37.354 38.487 0.238 0.000 1.471 148 N HN 0.334 nan 8.380 nan 0.000 0.548 149 L N -1.920 119.510 121.223 0.346 0.000 2.775 149 L HA 0.761 5.100 4.340 -0.001 0.000 0.263 149 L C -1.465 175.517 176.870 0.187 0.000 1.017 149 L CA -1.259 53.654 54.840 0.121 0.000 0.891 149 L CB 1.317 43.371 42.059 -0.008 0.000 1.482 149 L HN -0.047 nan 8.230 nan 0.000 0.410 150 F N -0.640 119.213 119.950 -0.161 0.000 2.643 150 F HA 0.957 5.483 4.527 -0.001 0.000 0.314 150 F C -0.803 174.905 175.800 -0.154 0.000 1.096 150 F CA -0.502 57.407 58.000 -0.152 0.000 0.953 150 F CB 1.572 40.427 39.000 -0.242 0.000 1.345 150 F HN 0.724 nan 8.300 nan 0.000 0.468 151 S N 1.383 117.041 115.700 -0.071 0.000 2.549 151 S HA 0.868 5.337 4.470 -0.001 0.000 0.280 151 S C -1.542 173.039 174.600 -0.032 0.000 1.109 151 S CA -0.843 57.210 58.200 -0.245 0.000 0.905 151 S CB 1.927 64.823 63.200 -0.506 0.000 1.081 151 S HN 0.847 nan 8.310 nan 0.000 0.477 152 L N 1.646 122.817 121.223 -0.086 0.000 2.385 152 L HA 0.570 4.909 4.340 -0.001 0.000 0.273 152 L C -0.474 176.441 176.870 0.075 0.000 0.990 152 L CA -0.416 54.439 54.840 0.025 0.000 0.821 152 L CB 2.126 44.199 42.059 0.022 0.000 1.279 152 L HN 0.752 nan 8.230 nan 0.000 0.412 153 Q N 4.652 124.538 119.800 0.144 0.000 2.413 153 Q HA 0.478 4.818 4.340 -0.001 0.000 0.258 153 Q C -1.608 174.362 176.000 -0.050 0.000 1.037 153 Q CA -0.553 55.334 55.803 0.139 0.000 0.764 153 Q CB 1.281 30.128 28.738 0.182 0.000 1.217 153 Q HN 0.610 nan 8.270 nan 0.000 0.490 154 L N 3.896 125.030 121.223 -0.148 0.000 2.257 154 L HA 0.368 4.708 4.340 -0.001 0.000 0.290 154 L C 0.251 177.068 176.870 -0.088 0.000 1.044 154 L CA -0.667 53.949 54.840 -0.373 0.000 0.810 154 L CB 0.772 42.438 42.059 -0.654 0.000 1.193 154 L HN 0.778 nan 8.230 nan 0.000 0.425 155 c N 1.217 119.841 118.600 0.040 0.000 3.596 155 c HA 0.647 5.216 4.570 -0.001 0.000 0.117 155 c C 1.129 175.309 174.090 0.150 0.000 2.314 155 c CA 0.370 56.749 56.329 0.084 0.000 1.297 155 c CB -0.314 42.229 42.510 0.055 0.000 2.098 155 c HN 1.031 nan 8.230 nan 0.000 0.440 156 G N 0.531 109.409 108.800 0.130 0.000 2.940 156 G HA2 0.449 4.408 3.960 -0.001 0.000 0.273 156 G HA3 0.449 4.408 3.960 -0.001 0.000 0.273 156 G C -0.071 174.848 174.900 0.032 0.000 1.030 156 G CA 0.080 45.232 45.100 0.087 0.000 1.066 156 G HN 2.489 nan 8.290 nan 0.000 0.466 169 S N 1.398 117.077 115.700 -0.036 0.000 2.505 169 S HA 0.558 5.027 4.470 -0.001 0.000 0.276 169 S C 0.282 174.845 174.600 -0.061 0.000 1.274 169 S CA 0.064 58.236 58.200 -0.047 0.000 1.053 169 S CB 0.887 64.067 63.200 -0.033 0.000 0.919 169 S HN 1.706 nan 8.310 nan 0.000 0.490 170 V N 0.507 120.356 119.914 -0.108 0.000 3.211 170 V HA 1.058 5.177 4.120 -0.001 0.000 0.319 170 V C 0.531 176.587 176.094 -0.062 0.000 1.096 170 V CA -0.255 61.987 62.300 -0.096 0.000 1.029 170 V CB 0.959 32.647 31.823 -0.224 0.000 1.137 170 V HN 1.221 nan 8.190 nan 0.000 0.453 171 G N -1.672 107.172 108.800 0.075 0.000 2.623 171 G HA2 0.849 4.808 3.960 -0.001 0.000 0.290 171 G HA3 0.849 4.808 3.960 -0.001 0.000 0.290 171 G C -0.590 174.406 174.900 0.159 0.000 1.437 171 G CA -0.085 45.060 45.100 0.075 0.000 0.798 171 G HN 1.738 nan 8.290 nan 0.000 0.488 172 G N -1.356 107.486 108.800 0.071 0.000 2.342 172 G HA2 0.624 4.583 3.960 -0.001 0.000 0.297 172 G HA3 0.624 4.583 3.960 -0.001 0.000 0.297 172 G C -1.379 173.521 174.900 0.001 0.000 1.313 172 G CA 0.107 45.219 45.100 0.021 0.000 0.830 172 G HN 1.291 nan 8.290 nan 0.000 0.506 173 S N -0.309 115.391 115.700 0.001 0.000 2.547 173 S HA 0.656 5.126 4.470 -0.001 0.000 0.281 173 S C -0.572 174.054 174.600 0.043 0.000 1.118 173 S CA -0.496 57.721 58.200 0.029 0.000 0.947 173 S CB 1.701 64.930 63.200 0.048 0.000 1.053 173 S HN 0.751 nan 8.310 nan 0.000 0.482 174 M N 4.643 124.270 119.600 0.045 0.000 2.072 174 M HA 0.483 4.962 4.480 -0.001 0.000 0.331 174 M C -1.640 174.713 176.300 0.088 0.000 1.004 174 M CA -0.708 54.628 55.300 0.061 0.000 0.952 174 M CB 0.264 32.872 32.600 0.014 0.000 1.511 174 M HN 0.453 nan 8.290 nan 0.000 0.422 175 I N 6.754 127.380 120.570 0.093 0.000 2.291 175 I HA 0.281 4.451 4.170 -0.001 0.000 0.292 175 I C 0.031 176.183 176.117 0.058 0.000 1.064 175 I CA -0.390 60.928 61.300 0.029 0.000 1.269 175 I CB 0.044 37.985 38.000 -0.098 0.000 1.418 175 I HN 0.631 nan 8.210 nan 0.000 0.485 176 I N 5.002 125.647 120.570 0.126 0.000 2.395 176 I HA 0.295 4.465 4.170 -0.001 0.000 0.289 176 I C 1.336 177.560 176.117 0.179 0.000 1.023 176 I CA 0.132 61.574 61.300 0.237 0.000 1.350 176 I CB 1.104 39.251 38.000 0.245 0.000 1.409 176 I HN 0.874 nan 8.210 nan 0.000 0.507 177 G N 4.323 113.267 108.800 0.239 0.000 2.179 177 G HA2 -0.144 3.815 3.960 -0.001 0.000 0.260 177 G HA3 -0.144 3.815 3.960 -0.001 0.000 0.260 177 G C 0.389 175.320 174.900 0.052 0.000 0.977 177 G CA 0.097 45.314 45.100 0.195 0.000 0.641 177 G HN 1.248 nan 8.290 nan 0.000 0.533 178 G N -1.412 107.250 108.800 -0.230 0.000 2.427 178 G HA2 0.619 4.579 3.960 -0.001 0.000 0.306 178 G HA3 0.619 4.579 3.960 -0.001 0.000 0.306 178 G C -1.524 173.072 174.900 -0.507 0.000 1.280 178 G CA -0.327 44.508 45.100 -0.441 0.000 0.837 178 G HN 0.777 nan 8.290 nan 0.000 0.482 179 I N 0.468 120.782 120.570 -0.427 0.000 2.608 179 I HA 0.451 4.620 4.170 -0.001 0.000 0.295 179 I C -1.447 174.515 176.117 -0.257 0.000 1.049 179 I CA -0.697 60.497 61.300 -0.176 0.000 1.063 179 I CB 2.516 40.497 38.000 -0.032 0.000 1.248 179 I HN 0.355 nan 8.210 nan 0.000 0.424 180 D N 3.770 124.105 120.400 -0.109 0.000 2.481 180 D HA 0.262 4.901 4.640 -0.001 0.000 0.246 180 D C 0.581 176.748 176.300 -0.223 0.000 1.109 180 D CA -0.314 53.591 54.000 -0.159 0.000 0.845 180 D CB 1.036 41.826 40.800 -0.015 0.000 1.160 180 D HN 0.493 nan 8.370 nan 0.000 0.534 181 H N 1.586 120.684 119.070 0.047 0.000 2.524 181 H HA -0.053 4.503 4.556 -0.001 0.000 0.282 181 H C 1.789 176.897 175.328 -0.367 0.000 1.016 181 H CA 0.965 56.894 56.048 -0.199 0.000 1.270 181 H CB 0.166 29.843 29.762 -0.140 0.000 1.394 181 H HN 0.389 nan 8.280 nan 0.000 0.568 182 S N 0.890 116.517 115.700 -0.122 0.000 2.507 182 S HA -0.027 4.442 4.470 -0.001 0.000 0.235 182 S C 1.875 176.368 174.600 -0.179 0.000 0.988 182 S CA 0.356 58.479 58.200 -0.129 0.000 0.944 182 S CB -0.530 62.634 63.200 -0.059 0.000 0.762 182 S HN 0.310 nan 8.310 nan 0.000 0.526 183 L N 0.156 121.208 121.223 -0.285 0.000 2.558 183 L HA 0.325 4.665 4.340 -0.001 0.000 0.225 183 L C 0.464 177.197 176.870 -0.228 0.000 1.128 183 L CA -0.156 54.471 54.840 -0.355 0.000 0.868 183 L CB -0.414 41.215 42.059 -0.718 0.000 1.006 183 L HN 0.601 nan 8.230 nan 0.000 0.454 184 Y N -2.281 117.864 120.300 -0.257 0.000 2.625 184 Y HA 0.641 5.190 4.550 -0.001 0.000 0.338 184 Y C -0.357 175.556 175.900 0.021 0.000 1.123 184 Y CA -1.387 56.677 58.100 -0.061 0.000 1.046 184 Y CB 1.052 39.533 38.460 0.035 0.000 1.299 184 Y HN -0.100 nan 8.280 nan 0.000 0.464 185 T N -0.584 114.067 114.554 0.163 0.000 2.932 185 T HA 0.769 5.118 4.350 -0.001 0.000 0.289 185 T C 0.492 175.332 174.700 0.234 0.000 1.039 185 T CA -0.109 62.041 62.100 0.083 0.000 1.024 185 T CB 1.036 69.952 68.868 0.080 0.000 1.090 185 T HN 2.266 nan 8.240 nan 0.000 0.496 186 G N 1.339 110.227 108.800 0.147 0.000 2.539 186 G HA2 -0.093 3.866 3.960 -0.001 0.000 0.256 186 G HA3 -0.093 3.866 3.960 -0.001 0.000 0.256 186 G C 0.007 175.068 174.900 0.267 0.000 1.233 186 G CA -0.030 45.181 45.100 0.185 0.000 0.936 186 G HN 1.485 nan 8.290 nan 0.000 0.571 187 S N -1.081 114.762 115.700 0.238 0.000 2.549 187 S HA 0.700 5.170 4.470 -0.001 0.000 0.297 187 S C 0.330 174.956 174.600 0.043 0.000 1.115 187 S CA -0.578 57.699 58.200 0.129 0.000 1.059 187 S CB 0.944 64.109 63.200 -0.057 0.000 1.046 187 S HN 0.763 nan 8.310 nan 0.000 0.506 188 L N 3.516 124.632 121.223 -0.178 0.000 2.416 188 L HA 0.320 4.660 4.340 -0.001 0.000 0.272 188 L C -0.944 175.539 176.870 -0.644 0.000 1.161 188 L CA -0.058 54.504 54.840 -0.463 0.000 0.845 188 L CB 0.468 42.135 42.059 -0.654 0.000 1.119 188 L HN 0.683 nan 8.230 nan 0.000 0.464 189 W N 2.575 123.432 121.300 -0.738 0.000 2.736 189 W HA 0.465 5.124 4.660 -0.001 0.000 0.335 189 W C -0.870 175.011 176.519 -1.065 0.000 1.059 189 W CA -0.277 56.509 57.345 -0.932 0.000 1.226 189 W CB 1.222 29.868 29.460 -1.357 0.000 1.416 189 W HN 0.167 nan 8.180 nan 0.000 0.505 190 Y N 1.282 121.394 120.300 -0.314 0.000 2.393 190 Y HA 0.521 5.071 4.550 -0.001 0.000 0.341 190 Y C 0.500 176.549 175.900 0.249 0.000 0.988 190 Y CA -0.902 57.168 58.100 -0.050 0.000 1.078 190 Y CB 2.180 40.596 38.460 -0.073 0.000 1.203 190 Y HN 0.139 nan 8.280 nan 0.000 0.453 191 T N 4.861 119.732 114.554 0.529 0.000 2.859 191 T HA 0.484 4.833 4.350 -0.001 0.000 0.281 191 T C -2.782 172.092 174.700 0.289 0.000 1.005 191 T CA -2.553 59.824 62.100 0.461 0.000 1.025 191 T CB 0.904 70.025 68.868 0.421 0.000 0.977 191 T HN 0.245 nan 8.240 nan 0.000 0.458 192 P HA 0.216 nan 4.420 nan 0.000 0.268 192 P C -0.492 176.915 177.300 0.179 0.000 1.205 192 P CA -0.069 63.131 63.100 0.167 0.000 0.771 192 P CB 0.217 31.998 31.700 0.135 0.000 0.858 193 I N 3.706 124.383 120.570 0.178 0.000 2.406 193 I HA 0.102 4.272 4.170 -0.001 0.000 0.293 193 I C 2.015 178.239 176.117 0.177 0.000 1.101 193 I CA 0.048 61.482 61.300 0.222 0.000 1.334 193 I CB 0.283 38.448 38.000 0.276 0.000 1.421 193 I HN 0.428 nan 8.210 nan 0.000 0.513 194 R N 5.546 126.161 120.500 0.193 0.000 2.091 194 R HA -0.049 4.290 4.340 -0.001 0.000 0.238 194 R C 0.782 177.157 176.300 0.125 0.000 1.136 194 R CA 1.374 57.568 56.100 0.156 0.000 0.959 194 R CB 0.255 30.663 30.300 0.181 0.000 0.856 194 R HN 0.608 nan 8.270 nan 0.000 0.437 195 R N -0.204 120.408 120.500 0.186 0.000 2.643 195 R HA 0.107 4.447 4.340 -0.001 0.000 0.269 195 R C -1.633 174.775 176.300 0.181 0.000 1.037 195 R CA -0.490 55.665 56.100 0.092 0.000 0.894 195 R CB 1.549 31.809 30.300 -0.067 0.000 1.238 195 R HN 0.010 nan 8.270 nan 0.000 0.459 196 E N 4.677 124.819 120.200 -0.097 0.000 1.856 196 E HA 0.090 4.440 4.350 -0.001 0.000 0.263 196 E C -0.283 176.277 176.600 -0.066 0.000 1.137 196 E CA -0.016 56.075 56.400 -0.516 0.000 1.007 196 E CB 0.259 29.299 29.700 -1.099 0.000 1.117 196 E HN 0.496 nan 8.360 nan 0.000 0.438 197 W N 1.878 123.156 121.300 -0.037 0.000 4.565 197 W HA 0.166 4.825 4.660 -0.001 0.000 0.169 197 W C -0.338 176.165 176.519 -0.028 0.000 3.393 197 W CA -0.282 57.069 57.345 0.011 0.000 1.387 197 W CB -0.538 28.926 29.460 0.006 0.000 1.999 197 W HN 0.054 nan 8.180 nan 0.000 0.487 198 Y N 1.005 120.960 120.300 -0.575 0.000 2.258 198 Y HA 0.210 4.760 4.550 -0.001 0.000 0.345 198 Y C 0.000 175.808 175.900 -0.154 0.000 1.303 198 Y CA 0.012 57.850 58.100 -0.437 0.000 1.537 198 Y CB -0.024 38.046 38.460 -0.650 0.000 1.383 198 Y HN -0.163 nan 8.280 nan 0.000 0.606 199 Y N 0.921 121.399 120.300 0.297 0.000 2.568 199 Y HA 0.112 4.661 4.550 -0.001 0.000 0.338 199 Y C 0.394 176.442 175.900 0.246 0.000 1.245 199 Y CA -0.451 57.842 58.100 0.323 0.000 1.667 199 Y CB -0.479 38.191 38.460 0.351 0.000 1.568 199 Y HN 0.411 nan 8.280 nan 0.000 0.471 200 E N 2.620 123.035 120.200 0.358 0.000 2.259 200 E HA 0.493 4.843 4.350 -0.001 0.000 0.281 200 E C -0.701 176.064 176.600 0.275 0.000 1.027 200 E CA -0.545 56.036 56.400 0.301 0.000 0.838 200 E CB 0.882 30.849 29.700 0.445 0.000 1.066 200 E HN 0.418 nan 8.360 nan 0.000 0.401 201 V N 1.516 121.557 119.914 0.212 0.000 3.164 201 V HA 0.642 4.762 4.120 -0.001 0.000 0.313 201 V C -0.480 175.696 176.094 0.137 0.000 1.188 201 V CA -0.977 61.429 62.300 0.176 0.000 1.058 201 V CB 1.685 33.606 31.823 0.163 0.000 1.110 201 V HN 0.613 nan 8.190 nan 0.000 0.453 202 I N 1.549 122.181 120.570 0.103 0.000 2.439 202 I HA 0.470 4.640 4.170 -0.001 0.000 0.285 202 I C -0.771 175.363 176.117 0.028 0.000 1.021 202 I CA -0.403 60.949 61.300 0.087 0.000 1.091 202 I CB 1.786 39.844 38.000 0.097 0.000 1.242 202 I HN 0.510 nan 8.210 nan 0.000 0.439 203 I N 6.888 127.476 120.570 0.029 0.000 2.352 203 I HA 0.091 4.261 4.170 -0.001 0.000 0.290 203 I C 1.181 177.325 176.117 0.045 0.000 1.036 203 I CA -0.175 61.103 61.300 -0.037 0.000 1.336 203 I CB 1.435 39.386 38.000 -0.082 0.000 1.407 203 I HN 0.496 nan 8.210 nan 0.000 0.497 204 V N 3.054 122.960 119.914 -0.014 0.000 3.661 204 V HA 0.389 4.508 4.120 -0.001 0.000 0.271 204 V C 0.527 176.618 176.094 -0.005 0.000 1.315 204 V CA 0.103 62.425 62.300 0.037 0.000 1.072 204 V CB -0.060 31.765 31.823 0.003 0.000 0.830 204 V HN 0.877 nan 8.190 nan 0.000 0.443 205 R N -0.301 120.099 120.500 -0.167 0.000 2.634 205 R HA 0.663 5.003 4.340 -0.001 0.000 0.263 205 R C -2.448 173.614 176.300 -0.397 0.000 1.060 205 R CA -0.368 55.548 56.100 -0.307 0.000 0.898 205 R CB 2.546 32.489 30.300 -0.596 0.000 1.253 205 R HN 0.055 nan 8.270 nan 0.000 0.461 206 V N 2.573 122.200 119.914 -0.479 0.000 2.638 206 V HA 0.488 4.607 4.120 -0.001 0.000 0.306 206 V C -0.732 175.267 176.094 -0.159 0.000 1.052 206 V CA -0.775 61.315 62.300 -0.350 0.000 0.885 206 V CB 1.930 33.439 31.823 -0.524 0.000 0.999 206 V HN 0.785 nan 8.190 nan 0.000 0.424 207 E N 3.258 123.416 120.200 -0.070 0.000 2.238 207 E HA 0.554 4.903 4.350 -0.001 0.000 0.267 207 E C -0.096 176.483 176.600 -0.035 0.000 0.887 207 E CA -0.622 55.758 56.400 -0.035 0.000 0.769 207 E CB 2.783 32.493 29.700 0.018 0.000 1.187 207 E HN 0.570 nan 8.360 nan 0.000 0.416 208 I N 1.566 122.124 120.570 -0.021 0.000 4.082 208 I HA 0.114 4.284 4.170 -0.001 0.000 0.337 208 I C 0.959 177.094 176.117 0.030 0.000 1.352 208 I CA 0.410 61.706 61.300 -0.008 0.000 1.097 208 I CB 0.173 38.164 38.000 -0.015 0.000 1.048 208 I HN 0.597 nan 8.210 nan 0.000 0.393 209 N N -0.290 118.427 118.700 0.029 0.000 2.143 209 N HA 0.017 4.756 4.740 -0.001 0.000 0.294 209 N C 1.207 176.738 175.510 0.034 0.000 0.929 209 N CA 0.736 53.816 53.050 0.050 0.000 0.723 209 N CB 0.988 39.513 38.487 0.063 0.000 1.981 209 N HN 0.149 nan 8.380 nan 0.000 0.854 210 G N 0.946 109.758 108.800 0.021 0.000 4.517 210 G HA2 0.242 4.202 3.960 -0.001 0.000 0.258 210 G HA3 0.242 4.202 3.960 -0.001 0.000 0.258 210 G C -0.812 174.087 174.900 -0.001 0.000 1.038 210 G CA -0.101 45.007 45.100 0.013 0.000 0.810 210 G HN 0.087 nan 8.290 nan 0.000 0.383 211 Q N 2.097 121.893 119.800 -0.007 0.000 2.325 211 Q HA 0.296 4.635 4.340 -0.001 0.000 0.270 211 Q C -1.390 174.593 176.000 -0.028 0.000 1.020 211 Q CA -0.905 54.887 55.803 -0.018 0.000 0.785 211 Q CB 2.353 31.084 28.738 -0.012 0.000 1.259 211 Q HN 0.467 nan 8.270 nan 0.000 0.452 212 D N 2.430 122.804 120.400 -0.044 0.000 2.302 212 D HA 0.038 4.677 4.640 -0.001 0.000 0.248 212 D C 0.825 177.120 176.300 -0.008 0.000 1.094 212 D CA -0.554 53.420 54.000 -0.043 0.000 0.897 212 D CB 1.496 42.247 40.800 -0.082 0.000 1.200 212 D HN 0.259 nan 8.370 nan 0.000 0.429 213 L N 1.049 122.289 121.223 0.028 0.000 2.351 213 L HA -0.172 4.168 4.340 -0.001 0.000 0.220 213 L C 1.611 178.506 176.870 0.043 0.000 1.127 213 L CA 0.999 55.872 54.840 0.054 0.000 0.786 213 L CB -1.557 40.586 42.059 0.139 0.000 0.914 213 L HN 0.694 nan 8.230 nan 0.000 0.443 214 K N -0.371 120.054 120.400 0.042 0.000 3.016 214 K HA -0.229 4.091 4.320 -0.001 0.000 0.262 214 K C 0.235 176.828 176.600 -0.011 0.000 1.043 214 K CA 0.899 57.189 56.287 0.005 0.000 0.761 214 K CB -1.103 31.388 32.500 -0.016 0.000 1.230 214 K HN 0.543 nan 8.250 nan 0.000 0.485 215 M N -1.390 118.206 119.600 -0.006 0.000 2.598 215 M HA 0.364 4.843 4.480 -0.001 0.000 0.317 215 M C 0.015 176.189 176.300 -0.210 0.000 1.201 215 M CA -0.846 54.387 55.300 -0.112 0.000 0.971 215 M CB 1.146 33.662 32.600 -0.141 0.000 1.657 215 M HN -0.063 nan 8.290 nan 0.000 0.470 216 D N 1.355 121.627 120.400 -0.214 0.000 2.531 216 D HA 0.005 4.644 4.640 -0.001 0.000 0.239 216 D C 1.093 177.166 176.300 -0.377 0.000 1.144 216 D CA -0.221 53.653 54.000 -0.209 0.000 0.869 216 D CB 1.008 41.716 40.800 -0.153 0.000 1.160 216 D HN 0.809 nan 8.370 nan 0.000 0.484 217 c N 3.378 121.832 118.600 -0.243 0.000 2.456 217 c HA 0.117 4.687 4.570 -0.001 0.000 0.279 217 c C 2.151 176.165 174.090 -0.126 0.000 1.427 217 c CA -0.241 55.964 56.329 -0.206 0.000 1.778 217 c CB -0.845 41.730 42.510 0.109 0.000 1.842 217 c HN 0.681 nan 8.230 nan 0.000 0.531 218 K N 0.928 121.270 120.400 -0.097 0.000 2.209 218 K HA -0.098 4.221 4.320 -0.001 0.000 0.204 218 K C 2.062 178.660 176.600 -0.002 0.000 1.048 218 K CA 1.330 57.616 56.287 -0.001 0.000 0.940 218 K CB -0.029 32.472 32.500 0.003 0.000 0.729 218 K HN 0.550 nan 8.250 nan 0.000 0.451 219 E N -0.493 119.607 120.200 -0.168 0.000 2.208 219 E HA -0.151 4.199 4.350 -0.001 0.000 0.193 219 E C 1.520 178.094 176.600 -0.043 0.000 0.988 219 E CA 1.007 57.325 56.400 -0.138 0.000 0.828 219 E CB -0.102 29.444 29.700 -0.258 0.000 0.763 219 E HN 0.542 nan 8.360 nan 0.000 0.478 220 Y N 0.744 121.083 120.300 0.065 0.000 2.509 220 Y HA -0.035 4.514 4.550 -0.001 0.000 0.293 220 Y C 0.842 176.779 175.900 0.062 0.000 1.133 220 Y CA 0.471 58.600 58.100 0.048 0.000 1.283 220 Y CB 0.019 38.487 38.460 0.015 0.000 1.001 220 Y HN 0.043 nan 8.280 nan 0.000 0.555 221 N N -1.403 117.428 118.700 0.218 0.000 2.433 221 N HA 0.022 4.761 4.740 -0.001 0.000 0.270 221 N C -1.183 174.445 175.510 0.196 0.000 1.354 221 N CA -0.278 52.883 53.050 0.185 0.000 0.889 221 N CB 0.350 38.954 38.487 0.195 0.000 1.285 221 N HN 0.079 nan 8.380 nan 0.000 0.503 222 Y N 2.669 122.977 120.300 0.012 0.000 2.404 222 Y HA 0.172 4.722 4.550 -0.000 0.000 0.344 222 Y C 0.440 176.261 175.900 -0.130 0.000 0.970 222 Y CA -1.460 56.575 58.100 -0.108 0.000 1.180 222 Y CB 0.487 38.883 38.460 -0.107 0.000 1.138 222 Y HN 0.177 nan 8.280 nan 0.000 0.510 223 D N 3.841 123.916 120.400 -0.542 0.000 2.363 223 D HA 0.123 4.763 4.640 -0.001 0.000 0.214 223 D C -0.391 175.909 176.300 -0.000 0.000 1.093 223 D CA 0.127 53.892 54.000 -0.392 0.000 0.837 223 D CB 0.360 40.787 40.800 -0.623 0.000 0.948 223 D HN 0.423 nan 8.370 nan 0.000 0.507 224 K N -0.636 119.761 120.400 -0.005 0.000 2.556 224 K HA 0.481 4.800 4.320 -0.001 0.000 0.274 224 K C -1.453 175.164 176.600 0.028 0.000 0.966 224 K CA -0.703 55.618 56.287 0.057 0.000 0.865 224 K CB 2.457 34.908 32.500 -0.081 0.000 1.444 224 K HN -0.189 nan 8.250 nan 0.000 0.433 225 S N 1.566 117.303 115.700 0.061 0.000 2.536 225 S HA 0.701 5.171 4.470 -0.001 0.000 0.287 225 S C -0.915 173.709 174.600 0.039 0.000 1.101 225 S CA -0.854 57.367 58.200 0.035 0.000 0.950 225 S CB 1.183 64.422 63.200 0.064 0.000 1.056 225 S HN 0.588 nan 8.310 nan 0.000 0.481 226 I N -1.368 119.211 120.570 0.015 0.000 3.006 226 I HA 0.799 4.968 4.170 -0.001 0.000 0.306 226 I C -1.601 174.584 176.117 0.114 0.000 1.250 226 I CA -1.248 60.088 61.300 0.060 0.000 0.996 226 I CB 1.879 39.839 38.000 -0.068 0.000 1.261 226 I HN 0.317 nan 8.210 nan 0.000 0.442 227 V N 2.584 122.625 119.914 0.212 0.000 2.370 227 V HA 0.514 4.633 4.120 -0.001 0.000 0.283 227 V C -1.071 175.180 176.094 0.262 0.000 1.023 227 V CA 0.070 62.508 62.300 0.230 0.000 0.857 227 V CB 1.134 33.090 31.823 0.222 0.000 0.985 227 V HN 0.775 nan 8.190 nan 0.000 0.443 228 D N 2.634 123.143 120.400 0.181 0.000 2.323 228 D HA 0.196 4.835 4.640 -0.001 0.000 0.242 228 D C 0.920 177.277 176.300 0.093 0.000 1.347 228 D CA -0.022 54.060 54.000 0.136 0.000 0.988 228 D CB 1.843 42.702 40.800 0.097 0.000 1.314 228 D HN 0.469 nan 8.370 nan 0.000 0.564 229 S N 1.185 116.924 115.700 0.066 0.000 2.555 229 S HA 0.048 4.518 4.470 -0.001 0.000 0.230 229 S C 1.729 176.352 174.600 0.038 0.000 0.978 229 S CA 0.647 58.868 58.200 0.035 0.000 0.934 229 S CB 0.191 63.371 63.200 -0.032 0.000 0.766 229 S HN 0.385 nan 8.310 nan 0.000 0.533 230 G N 0.349 109.161 108.800 0.020 0.000 3.042 230 G HA2 0.261 4.220 3.960 -0.001 0.000 0.212 230 G HA3 0.261 4.220 3.960 -0.001 0.000 0.212 230 G C 0.178 175.083 174.900 0.008 0.000 1.166 230 G CA -0.075 45.021 45.100 -0.007 0.000 0.767 230 G HN 0.474 nan 8.290 nan 0.000 0.546 231 T N 0.342 114.914 114.554 0.030 0.000 2.829 231 T HA 0.372 4.721 4.350 -0.001 0.000 0.282 231 T C 1.332 176.060 174.700 0.047 0.000 0.990 231 T CA -0.285 61.831 62.100 0.027 0.000 1.028 231 T CB 1.910 70.789 68.868 0.019 0.000 0.951 231 T HN -0.039 nan 8.240 nan 0.000 0.460 232 T N 2.680 117.259 114.554 0.042 0.000 2.851 232 T HA 0.024 4.374 4.350 -0.001 0.000 0.262 232 T C 0.935 175.662 174.700 0.045 0.000 1.043 232 T CA 0.807 62.941 62.100 0.056 0.000 1.140 232 T CB -0.112 68.784 68.868 0.048 0.000 0.872 232 T HN 0.493 nan 8.240 nan 0.000 0.446 233 N N 0.960 119.671 118.700 0.018 0.000 2.483 233 N HA 0.315 5.054 4.740 -0.001 0.000 0.269 233 N C -0.901 174.607 175.510 -0.004 0.000 1.209 233 N CA -0.482 52.565 53.050 -0.006 0.000 0.969 233 N CB 0.849 39.313 38.487 -0.038 0.000 1.173 233 N HN 0.159 nan 8.380 nan 0.000 0.475 234 L N 2.331 123.542 121.223 -0.020 0.000 2.361 234 L HA 0.229 4.568 4.340 -0.001 0.000 0.278 234 L C -0.380 176.462 176.870 -0.047 0.000 1.113 234 L CA 0.022 54.847 54.840 -0.024 0.000 0.849 234 L CB 0.021 42.058 42.059 -0.036 0.000 1.155 234 L HN 0.465 nan 8.230 nan 0.000 0.452 235 R N 6.084 126.563 120.500 -0.036 0.000 2.480 235 R HA 0.609 4.948 4.340 -0.001 0.000 0.306 235 R C -1.331 174.957 176.300 -0.020 0.000 0.958 235 R CA -0.703 55.364 56.100 -0.055 0.000 0.861 235 R CB 1.915 32.175 30.300 -0.068 0.000 1.171 235 R HN 0.565 nan 8.270 nan 0.000 0.445 236 L N 3.825 125.055 121.223 0.011 0.000 2.346 236 L HA 0.554 4.893 4.340 -0.001 0.000 0.274 236 L C -2.288 174.641 176.870 0.097 0.000 1.007 236 L CA -2.716 52.180 54.840 0.094 0.000 0.818 236 L CB 2.015 44.196 42.059 0.204 0.000 1.284 236 L HN 0.262 nan 8.230 nan 0.000 0.424 237 P HA 0.034 nan 4.420 nan 0.000 0.267 237 P C -0.034 177.369 177.300 0.171 0.000 1.201 237 P CA -0.081 63.079 63.100 0.100 0.000 0.775 237 P CB 0.606 32.379 31.700 0.121 0.000 0.854 238 K N 1.935 122.422 120.400 0.145 0.000 2.015 238 K HA -0.253 4.067 4.320 -0.001 0.000 0.216 238 K C 1.900 178.628 176.600 0.214 0.000 1.052 238 K CA 1.875 58.286 56.287 0.208 0.000 0.937 238 K CB -0.336 32.252 32.500 0.145 0.000 0.719 238 K HN 0.385 nan 8.250 nan 0.000 0.446 239 K N 0.819 121.308 120.400 0.148 0.000 2.063 239 K HA -0.160 4.160 4.320 -0.001 0.000 0.208 239 K C 2.035 178.689 176.600 0.091 0.000 1.048 239 K CA 1.499 57.844 56.287 0.097 0.000 0.928 239 K CB 0.025 32.563 32.500 0.063 0.000 0.713 239 K HN -0.017 nan 8.250 nan 0.000 0.442 240 V N 0.700 120.692 119.914 0.130 0.000 2.379 240 V HA -0.199 3.921 4.120 -0.001 0.000 0.245 240 V C 1.957 178.153 176.094 0.169 0.000 1.044 240 V CA 1.559 63.954 62.300 0.158 0.000 1.036 240 V CB -0.607 31.359 31.823 0.239 0.000 0.664 240 V HN 0.299 nan 8.190 nan 0.000 0.453 241 F N 1.454 121.447 119.950 0.072 0.000 2.091 241 F HA -0.226 4.301 4.527 -0.001 0.000 0.299 241 F C 2.300 178.136 175.800 0.060 0.000 1.103 241 F CA 2.197 60.239 58.000 0.071 0.000 1.228 241 F CB -0.387 38.659 39.000 0.076 0.000 0.984 241 F HN 0.212 nan 8.300 nan 0.000 0.477 242 E N 0.164 120.327 120.200 -0.061 0.000 2.021 242 E HA -0.300 4.050 4.350 -0.001 0.000 0.200 242 E C 2.395 178.865 176.600 -0.216 0.000 1.015 242 E CA 1.465 57.759 56.400 -0.178 0.000 0.824 242 E CB -0.654 29.035 29.700 -0.018 0.000 0.762 242 E HN 0.489 nan 8.360 nan 0.000 0.454 243 A N 1.306 124.066 122.820 -0.100 0.000 1.892 243 A HA -0.250 4.069 4.320 -0.001 0.000 0.218 243 A C 2.354 179.869 177.584 -0.115 0.000 1.188 243 A CA 2.235 54.222 52.037 -0.084 0.000 0.631 243 A CB -0.995 17.994 19.000 -0.018 0.000 0.822 243 A HN 0.370 nan 8.150 nan 0.000 0.447 244 A N -0.165 122.592 122.820 -0.104 0.000 1.852 244 A HA -0.158 4.162 4.320 -0.001 0.000 0.217 244 A C 2.304 179.777 177.584 -0.186 0.000 1.215 244 A CA 3.202 55.179 52.037 -0.100 0.000 0.641 244 A CB -1.535 17.448 19.000 -0.029 0.000 0.838 244 A HN 1.049 nan 8.150 nan 0.000 0.450 245 V N -0.864 118.830 119.914 -0.366 0.000 2.407 245 V HA -0.270 3.849 4.120 -0.001 0.000 0.248 245 V C 2.352 178.168 176.094 -0.463 0.000 1.055 245 V CA 2.452 64.485 62.300 -0.445 0.000 1.049 245 V CB -1.182 30.237 31.823 -0.673 0.000 0.662 245 V HN 0.633 nan 8.190 nan 0.000 0.455 246 K N 0.817 120.994 120.400 -0.372 0.000 2.059 246 K HA -0.304 4.015 4.320 -0.001 0.000 0.212 246 K C 2.522 178.991 176.600 -0.219 0.000 1.050 246 K CA 2.213 58.334 56.287 -0.278 0.000 0.927 246 K CB -0.392 31.995 32.500 -0.190 0.000 0.714 246 K HN 0.533 nan 8.250 nan 0.000 0.447 247 S N 0.271 115.871 115.700 -0.166 0.000 2.368 247 S HA -0.065 4.405 4.470 -0.001 0.000 0.224 247 S C 1.946 176.491 174.600 -0.091 0.000 1.029 247 S CA 1.109 59.246 58.200 -0.106 0.000 0.988 247 S CB -0.239 62.922 63.200 -0.065 0.000 0.838 247 S HN 0.370 nan 8.310 nan 0.000 0.462 248 I N 1.091 121.600 120.570 -0.102 0.000 2.252 248 I HA -0.113 4.056 4.170 -0.001 0.000 0.245 248 I C 2.664 178.733 176.117 -0.079 0.000 1.102 248 I CA 1.147 62.450 61.300 0.004 0.000 1.385 248 I CB -0.518 37.566 38.000 0.141 0.000 1.064 248 I HN 0.330 nan 8.210 nan 0.000 0.414 249 K N 1.619 121.771 120.400 -0.413 0.000 2.020 249 K HA -0.235 4.084 4.320 -0.001 0.000 0.212 249 K C 2.224 178.709 176.600 -0.192 0.000 1.050 249 K CA 2.002 57.982 56.287 -0.513 0.000 0.929 249 K CB -0.157 31.879 32.500 -0.772 0.000 0.714 249 K HN 0.314 nan 8.250 nan 0.000 0.443 250 A N 0.571 123.292 122.820 -0.165 0.000 1.969 250 A HA -0.023 4.296 4.320 -0.001 0.000 0.218 250 A C 2.225 179.777 177.584 -0.054 0.000 1.169 250 A CA 1.613 53.592 52.037 -0.097 0.000 0.635 250 A CB -0.581 18.365 19.000 -0.090 0.000 0.810 250 A HN 0.490 nan 8.150 nan 0.000 0.445 251 A N 0.290 123.092 122.820 -0.030 0.000 1.933 251 A HA -0.029 4.291 4.320 -0.001 0.000 0.218 251 A C 1.974 179.559 177.584 0.002 0.000 1.175 251 A CA 1.823 53.867 52.037 0.011 0.000 0.628 251 A CB -0.674 18.364 19.000 0.063 0.000 0.814 251 A HN 1.062 nan 8.150 nan 0.000 0.444 252 S N -0.046 115.656 115.700 0.003 0.000 2.577 252 S HA 0.477 4.947 4.470 -0.001 0.000 0.239 252 S C 0.106 174.644 174.600 -0.103 0.000 1.236 252 S CA -0.193 57.972 58.200 -0.059 0.000 1.233 252 S CB -0.178 63.038 63.200 0.028 0.000 0.908 252 S HN 0.254 nan 8.310 nan 0.000 0.493 253 S N 1.903 117.547 115.700 -0.094 0.000 2.707 253 S HA 0.591 5.061 4.470 -0.001 0.000 0.276 253 S C 0.441 174.974 174.600 -0.113 0.000 1.179 253 S CA 0.049 58.182 58.200 -0.111 0.000 0.992 253 S CB 0.806 63.962 63.200 -0.074 0.000 1.030 253 S HN 1.317 nan 8.310 nan 0.000 0.554 254 T N -1.160 113.334 114.554 -0.100 0.000 3.782 254 T HA -0.174 4.176 4.350 -0.001 0.000 0.383 254 T C -0.159 174.475 174.700 -0.109 0.000 0.762 254 T CA 1.653 63.704 62.100 -0.082 0.000 2.005 254 T CB -1.563 67.273 68.868 -0.053 0.000 1.765 254 T HN 0.899 nan 8.240 nan 0.000 0.774 255 E N 0.809 120.915 120.200 -0.156 0.000 2.512 255 E HA 0.222 4.571 4.350 -0.001 0.000 0.281 255 E C -0.437 175.969 176.600 -0.324 0.000 1.098 255 E CA 0.678 56.941 56.400 -0.228 0.000 2.055 255 E CB -0.279 29.201 29.700 -0.366 0.000 2.653 255 E HN 0.825 nan 8.360 nan 0.000 1.080 256 K N 0.390 120.485 120.400 -0.508 0.000 6.074 256 K HA -0.083 4.237 4.320 -0.001 0.000 0.850 256 K C -1.623 174.716 176.600 -0.436 0.000 2.043 256 K CA 0.864 56.926 56.287 -0.374 0.000 1.609 256 K CB -1.524 30.893 32.500 -0.138 0.000 2.376 256 K HN 0.270 nan 8.250 nan 0.000 0.262 257 F N 0.304 120.309 119.950 0.092 0.000 2.842 257 F HA 0.530 5.056 4.527 -0.001 0.000 0.319 257 F C -2.267 173.586 175.800 0.087 0.000 1.159 257 F CA -1.961 56.036 58.000 -0.005 0.000 0.902 257 F CB -0.521 38.370 39.000 -0.181 0.000 1.311 257 F HN 0.216 nan 8.300 nan 0.000 0.453 258 P HA 0.141 nan 4.420 nan 0.000 0.316 258 P C -0.259 177.251 177.300 0.350 0.000 1.413 258 P CA 0.761 63.992 63.100 0.218 0.000 0.828 258 P CB 0.367 32.127 31.700 0.101 0.000 1.787 259 D N -3.450 117.124 120.400 0.290 0.000 2.409 259 D HA 0.112 4.752 4.640 -0.001 0.000 0.301 259 D C 1.845 178.340 176.300 0.326 0.000 1.095 259 D CA 0.589 54.813 54.000 0.374 0.000 0.929 259 D CB -0.582 40.359 40.800 0.234 0.000 1.623 259 D HN 0.306 nan 8.370 nan 0.000 0.506 260 G N 0.043 108.969 108.800 0.210 0.000 2.511 260 G HA2 -0.170 3.789 3.960 -0.001 0.000 0.217 260 G HA3 -0.170 3.789 3.960 -0.001 0.000 0.217 260 G C 1.356 176.357 174.900 0.168 0.000 1.133 260 G CA 0.334 45.539 45.100 0.176 0.000 0.792 260 G HN 0.245 nan 8.290 nan 0.000 0.539 261 F N 1.146 121.044 119.950 -0.087 0.000 2.091 261 F HA -0.139 4.388 4.527 -0.001 0.000 0.299 261 F C 2.135 177.835 175.800 -0.167 0.000 1.103 261 F CA 1.161 59.007 58.000 -0.255 0.000 1.228 261 F CB -0.605 38.046 39.000 -0.583 0.000 0.984 261 F HN 0.291 nan 8.300 nan 0.000 0.477 262 W N -0.233 120.955 121.300 -0.187 0.000 2.425 262 W HA -0.096 4.564 4.660 -0.000 0.000 0.277 262 W C 1.692 178.310 176.519 0.166 0.000 1.231 262 W CA -0.021 57.160 57.345 -0.275 0.000 1.248 262 W CB -0.446 28.909 29.460 -0.175 0.000 1.117 262 W HN -0.082 nan 8.180 nan 0.000 0.568 263 L N 0.625 122.059 121.223 0.353 0.000 2.612 263 L HA 0.264 4.604 4.340 -0.001 0.000 0.230 263 L C 1.643 178.618 176.870 0.175 0.000 1.140 263 L CA 1.076 56.090 54.840 0.290 0.000 0.896 263 L CB -1.681 40.517 42.059 0.231 0.000 1.065 263 L HN 0.297 nan 8.230 nan 0.000 0.447 264 G N 0.738 109.635 108.800 0.163 0.000 2.283 264 G HA2 -0.325 3.635 3.960 -0.001 0.000 0.280 264 G HA3 -0.325 3.635 3.960 -0.001 0.000 0.280 264 G C 0.914 175.882 174.900 0.113 0.000 1.029 264 G CA 0.727 45.906 45.100 0.132 0.000 0.840 264 G HN 0.491 nan 8.290 nan 0.000 0.505 265 E N -1.120 119.152 120.200 0.120 0.000 2.460 265 E HA 0.152 4.501 4.350 -0.001 0.000 0.200 265 E C 0.928 177.582 176.600 0.091 0.000 1.011 265 E CA 0.383 56.841 56.400 0.097 0.000 0.912 265 E CB 0.474 30.232 29.700 0.096 0.000 0.953 265 E HN 0.619 nan 8.360 nan 0.000 0.494 266 Q N 1.254 121.125 119.800 0.118 0.000 2.295 266 Q HA 0.229 4.568 4.340 -0.001 0.000 0.268 266 Q C -1.511 174.564 176.000 0.125 0.000 1.010 266 Q CA -0.913 54.940 55.803 0.084 0.000 0.856 266 Q CB 1.251 30.022 28.738 0.055 0.000 1.349 266 Q HN 0.016 nan 8.270 nan 0.000 0.412 267 L N 1.345 122.594 121.223 0.044 0.000 2.453 267 L HA 0.672 5.012 4.340 -0.001 0.000 0.261 267 L C -0.113 176.581 176.870 -0.293 0.000 1.179 267 L CA -0.517 54.327 54.840 0.008 0.000 0.813 267 L CB 0.025 42.087 42.059 0.005 0.000 1.110 267 L HN 0.377 nan 8.230 nan 0.000 0.466 268 V N 0.239 119.797 119.914 -0.593 0.000 2.732 268 V HA 0.697 4.817 4.120 -0.001 0.000 0.310 268 V C -0.755 174.927 176.094 -0.687 0.000 1.053 268 V CA -0.281 61.401 62.300 -1.029 0.000 0.957 268 V CB 1.722 32.319 31.823 -2.042 0.000 1.018 268 V HN 1.038 nan 8.190 nan 0.000 0.452 269 c N 5.424 123.516 118.600 -0.846 0.000 2.608 269 c HA 0.649 5.218 4.570 -0.001 0.000 0.325 269 c C -0.813 172.896 174.090 -0.634 0.000 1.147 269 c CA -1.198 54.840 56.329 -0.485 0.000 1.359 269 c CB 1.075 43.419 42.510 -0.275 0.000 1.912 269 c HN 0.922 nan 8.230 nan 0.000 0.466 270 W N 0.838 122.125 121.300 -0.021 0.000 2.850 270 W HA 0.466 5.126 4.660 -0.001 0.000 0.349 270 W C -0.455 176.048 176.519 -0.026 0.000 1.133 270 W CA -0.596 56.735 57.345 -0.023 0.000 1.117 270 W CB 0.994 30.435 29.460 -0.031 0.000 1.442 270 W HN 0.610 nan 8.180 nan 0.000 0.575 271 Q N 0.968 120.893 119.800 0.209 0.000 2.327 271 Q HA 0.397 4.736 4.340 -0.001 0.000 0.254 271 Q C 0.260 176.313 176.000 0.087 0.000 0.952 271 Q CA -0.378 55.485 55.803 0.100 0.000 0.884 271 Q CB 0.899 29.677 28.738 0.066 0.000 1.224 271 Q HN 0.406 nan 8.270 nan 0.000 0.422 272 A N 2.342 125.190 122.820 0.047 0.000 2.498 272 A HA 0.141 4.461 4.320 -0.001 0.000 0.287 272 A C 1.357 178.950 177.584 0.016 0.000 1.000 272 A CA 1.019 53.072 52.037 0.026 0.000 1.036 272 A CB -1.451 17.554 19.000 0.008 0.000 0.842 272 A HN 1.161 nan 8.150 nan 0.000 0.474 273 G N 1.851 110.654 108.800 0.005 0.000 2.176 273 G HA2 -0.240 3.720 3.960 -0.001 0.000 0.253 273 G HA3 -0.240 3.720 3.960 -0.001 0.000 0.253 273 G C 0.817 175.666 174.900 -0.085 0.000 0.979 273 G CA 1.017 46.095 45.100 -0.037 0.000 0.641 273 G HN 2.118 nan 8.290 nan 0.000 0.530 274 T N -1.059 113.460 114.554 -0.058 0.000 3.188 274 T HA 0.378 4.728 4.350 -0.001 0.000 0.250 274 T C 0.893 175.416 174.700 -0.294 0.000 1.077 274 T CA 0.827 62.877 62.100 -0.083 0.000 0.967 274 T CB 0.200 69.099 68.868 0.051 0.000 1.006 274 T HN 0.403 nan 8.240 nan 0.000 0.552 275 T N 5.809 120.053 114.554 -0.517 0.000 2.817 275 T HA 0.260 4.609 4.350 -0.001 0.000 0.295 275 T C -2.336 171.746 174.700 -1.030 0.000 0.958 275 T CA -0.823 60.593 62.100 -1.141 0.000 1.157 275 T CB 0.650 68.702 68.868 -1.361 0.000 0.898 275 T HN 0.249 nan 8.240 nan 0.000 0.536 276 P HA 0.187 nan 4.420 nan 0.000 0.251 276 P C 0.096 177.299 177.300 -0.160 0.000 1.718 276 P CA -0.575 62.279 63.100 -0.410 0.000 1.119 276 P CB 0.129 31.689 31.700 -0.234 0.000 1.762 277 W N 2.525 123.765 121.300 -0.099 0.000 2.342 277 W HA -0.130 4.529 4.660 -0.001 0.000 0.297 277 W C 1.686 178.322 176.519 0.195 0.000 1.213 277 W CA 0.531 57.884 57.345 0.012 0.000 1.251 277 W CB -0.661 28.738 29.460 -0.102 0.000 1.136 277 W HN 0.347 nan 8.180 nan 0.000 0.526 278 N N -0.075 118.812 118.700 0.312 0.000 2.412 278 N HA -0.035 4.705 4.740 -0.001 0.000 0.184 278 N C 1.231 176.836 175.510 0.159 0.000 1.101 278 N CA 0.230 53.430 53.050 0.249 0.000 0.881 278 N CB 0.046 38.667 38.487 0.224 0.000 0.969 278 N HN 0.046 nan 8.380 nan 0.000 0.459 279 I N 0.552 121.151 120.570 0.049 0.000 3.564 279 I HA 0.034 4.204 4.170 -0.001 0.000 0.294 279 I C -0.024 175.990 176.117 -0.172 0.000 1.289 279 I CA 0.615 61.852 61.300 -0.105 0.000 1.325 279 I CB -1.105 36.755 38.000 -0.234 0.000 1.039 279 I HN -0.053 nan 8.210 nan 0.000 0.474 280 F N 3.798 123.903 119.950 0.257 0.000 2.404 280 F HA 0.432 4.959 4.527 -0.001 0.000 0.339 280 F C -1.911 174.073 175.800 0.307 0.000 1.105 280 F CA -2.449 55.760 58.000 0.349 0.000 1.087 280 F CB 0.708 39.952 39.000 0.407 0.000 1.143 280 F HN -0.148 nan 8.300 nan 0.000 0.491 281 P HA 0.235 nan 4.420 nan 0.000 0.282 281 P C -0.617 176.895 177.300 0.353 0.000 1.259 281 P CA -0.404 62.886 63.100 0.317 0.000 0.826 281 P CB 1.733 33.562 31.700 0.214 0.000 1.064 282 V N 0.397 120.454 119.914 0.238 0.000 3.096 282 V HA 0.304 4.424 4.120 -0.001 0.000 0.306 282 V C 0.129 176.299 176.094 0.127 0.000 1.088 282 V CA 0.003 62.423 62.300 0.201 0.000 1.129 282 V CB -0.308 31.591 31.823 0.126 0.000 1.014 282 V HN 0.306 nan 8.190 nan 0.000 0.486 283 I N 2.484 123.103 120.570 0.082 0.000 2.498 283 I HA 0.463 4.633 4.170 -0.001 0.000 0.290 283 I C -0.184 175.908 176.117 -0.042 0.000 1.032 283 I CA -0.218 61.071 61.300 -0.019 0.000 1.073 283 I CB 2.026 39.956 38.000 -0.116 0.000 1.251 283 I HN 0.715 nan 8.210 nan 0.000 0.426 284 S N 6.601 122.249 115.700 -0.086 0.000 2.502 284 S HA 0.699 5.169 4.470 -0.001 0.000 0.304 284 S C -0.570 173.909 174.600 -0.202 0.000 1.097 284 S CA -0.553 57.548 58.200 -0.163 0.000 1.045 284 S CB 1.557 64.644 63.200 -0.187 0.000 1.019 284 S HN 0.333 nan 8.310 nan 0.000 0.481 285 L N 3.244 124.283 121.223 -0.306 0.000 2.346 285 L HA 0.588 4.928 4.340 -0.001 0.000 0.276 285 L C -1.399 175.192 176.870 -0.464 0.000 1.006 285 L CA -0.858 53.791 54.840 -0.318 0.000 0.817 285 L CB 1.050 42.909 42.059 -0.334 0.000 1.272 285 L HN 0.569 nan 8.230 nan 0.000 0.421 286 Y N 3.036 123.050 120.300 -0.477 0.000 2.331 286 Y HA 0.588 5.137 4.550 -0.000 0.000 0.338 286 Y C -0.175 175.420 175.900 -0.508 0.000 0.992 286 Y CA -0.486 57.303 58.100 -0.517 0.000 1.121 286 Y CB 1.505 39.718 38.460 -0.413 0.000 1.184 286 Y HN 0.321 nan 8.280 nan 0.000 0.469 287 L N 4.056 124.924 121.223 -0.591 0.000 2.334 287 L HA 0.483 4.823 4.340 -0.001 0.000 0.276 287 L C 0.123 176.822 176.870 -0.285 0.000 1.014 287 L CA -1.056 53.481 54.840 -0.504 0.000 0.815 287 L CB 1.651 43.229 42.059 -0.801 0.000 1.268 287 L HN 0.631 nan 8.230 nan 0.000 0.428 288 M N 1.754 121.314 119.600 -0.066 0.000 2.255 288 M HA 0.069 4.548 4.480 -0.001 0.000 0.356 288 M C 0.603 177.013 176.300 0.184 0.000 1.338 288 M CA 0.531 55.869 55.300 0.062 0.000 0.962 288 M CB 0.425 33.076 32.600 0.086 0.000 1.877 288 M HN 0.754 nan 8.290 nan 0.000 0.463 289 G N 3.584 112.536 108.800 0.253 0.000 2.525 289 G HA2 0.190 4.150 3.960 -0.001 0.000 0.287 289 G HA3 0.190 4.150 3.960 -0.001 0.000 0.287 289 G C 0.050 175.119 174.900 0.281 0.000 1.350 289 G CA -0.416 44.918 45.100 0.391 0.000 1.039 289 G HN 0.897 nan 8.290 nan 0.000 0.513 290 E N -1.780 118.579 120.200 0.266 0.000 2.371 290 E HA 0.073 4.423 4.350 -0.001 0.000 0.194 290 E C 0.202 176.876 176.600 0.124 0.000 1.012 290 E CA 0.166 56.666 56.400 0.167 0.000 0.860 290 E CB 0.447 30.221 29.700 0.125 0.000 0.811 290 E HN 0.047 nan 8.360 nan 0.000 0.502 291 V N 1.375 121.374 119.914 0.142 0.000 2.628 291 V HA 0.105 4.225 4.120 -0.001 0.000 0.306 291 V C 0.150 176.307 176.094 0.104 0.000 1.045 291 V CA -0.806 61.557 62.300 0.106 0.000 0.905 291 V CB 1.972 33.856 31.823 0.103 0.000 0.997 291 V HN 0.025 nan 8.190 nan 0.000 0.436 292 T N 5.002 119.603 114.554 0.077 0.000 2.849 292 T HA -0.022 4.328 4.350 -0.001 0.000 0.289 292 T C 0.966 175.710 174.700 0.074 0.000 1.010 292 T CA 0.786 62.926 62.100 0.067 0.000 1.161 292 T CB -0.363 68.534 68.868 0.049 0.000 0.989 292 T HN 0.846 nan 8.240 nan 0.000 0.523 293 N N 0.471 119.215 118.700 0.073 0.000 2.815 293 N HA -0.157 4.582 4.740 -0.001 0.000 0.247 293 N C -0.023 175.547 175.510 0.100 0.000 1.030 293 N CA 1.024 54.118 53.050 0.073 0.000 0.881 293 N CB -0.504 38.017 38.487 0.057 0.000 1.134 293 N HN 0.781 nan 8.380 nan 0.000 0.582 294 Q N 1.213 121.090 119.800 0.128 0.000 2.307 294 Q HA 0.500 4.839 4.340 -0.001 0.000 0.262 294 Q C -0.333 175.797 176.000 0.216 0.000 0.961 294 Q CA -0.168 55.740 55.803 0.175 0.000 0.882 294 Q CB 1.420 30.276 28.738 0.196 0.000 1.264 294 Q HN 0.325 nan 8.270 nan 0.000 0.446 295 S N 3.095 118.941 115.700 0.243 0.000 2.715 295 S HA 0.875 5.345 4.470 -0.001 0.000 0.307 295 S C -0.526 174.266 174.600 0.320 0.000 1.119 295 S CA -0.659 57.690 58.200 0.248 0.000 0.937 295 S CB 1.272 64.585 63.200 0.189 0.000 1.150 295 S HN 0.558 nan 8.310 nan 0.000 0.521 296 F N -1.310 118.663 119.950 0.039 0.000 2.692 296 F HA 0.896 5.423 4.527 -0.001 0.000 0.320 296 F C -0.808 174.790 175.800 -0.337 0.000 1.123 296 F CA -1.315 56.570 58.000 -0.192 0.000 0.961 296 F CB 1.316 40.004 39.000 -0.520 0.000 1.383 296 F HN 0.960 nan 8.300 nan 0.000 0.483 297 R N 1.890 122.101 120.500 -0.481 0.000 2.673 297 R HA 0.808 5.148 4.340 -0.001 0.000 0.281 297 R C -1.707 174.264 176.300 -0.547 0.000 0.991 297 R CA -0.937 54.645 56.100 -0.864 0.000 0.896 297 R CB 2.314 31.709 30.300 -1.508 0.000 1.201 297 R HN 1.000 nan 8.270 nan 0.000 0.457 298 I N -0.532 119.668 120.570 -0.617 0.000 2.441 298 I HA 0.575 4.744 4.170 -0.001 0.000 0.295 298 I C -1.029 174.935 176.117 -0.255 0.000 0.994 298 I CA -0.722 60.280 61.300 -0.497 0.000 1.144 298 I CB 2.539 39.948 38.000 -0.987 0.000 1.314 298 I HN 0.547 nan 8.210 nan 0.000 0.445 299 T N 7.457 122.022 114.554 0.018 0.000 2.815 299 T HA 0.578 4.928 4.350 -0.001 0.000 0.289 299 T C -0.153 174.653 174.700 0.176 0.000 1.000 299 T CA -0.417 61.712 62.100 0.047 0.000 0.958 299 T CB 1.138 70.007 68.868 0.002 0.000 0.944 299 T HN 0.638 nan 8.240 nan 0.000 0.442 300 I N 1.155 121.808 120.570 0.139 0.000 2.607 300 I HA 0.694 4.864 4.170 -0.001 0.000 0.305 300 I C -0.656 175.545 176.117 0.140 0.000 0.995 300 I CA -1.260 60.109 61.300 0.115 0.000 1.148 300 I CB 1.143 39.229 38.000 0.144 0.000 1.323 300 I HN 0.396 nan 8.210 nan 0.000 0.461 301 L N 3.564 124.832 121.223 0.075 0.000 2.431 301 L HA 0.456 4.796 4.340 -0.001 0.000 0.260 301 L C -1.585 175.246 176.870 -0.064 0.000 1.098 301 L CA -1.670 53.185 54.840 0.025 0.000 0.800 301 L CB 0.772 42.765 42.059 -0.110 0.000 1.210 301 L HN 0.409 nan 8.230 nan 0.000 0.465 302 P HA -0.167 nan 4.420 nan 0.000 0.217 302 P C 1.150 177.921 177.300 -0.881 0.000 1.150 302 P CA 0.969 63.542 63.100 -0.877 0.000 0.832 302 P CB 0.013 31.516 31.700 -0.328 0.000 0.787 303 Q N -0.019 119.203 119.800 -0.962 0.000 2.197 303 Q HA -0.231 4.108 4.340 -0.001 0.000 0.207 303 Q C 1.858 177.640 176.000 -0.364 0.000 0.984 303 Q CA 1.587 56.838 55.803 -0.921 0.000 0.869 303 Q CB -1.197 26.902 28.738 -1.066 0.000 0.906 303 Q HN 0.286 nan 8.270 nan 0.000 0.426 304 Q N 0.583 120.227 119.800 -0.260 0.000 2.046 304 Q HA -0.112 4.228 4.340 -0.001 0.000 0.200 304 Q C 1.782 177.784 176.000 0.003 0.000 0.975 304 Q CA 1.925 57.685 55.803 -0.071 0.000 0.836 304 Q CB -0.343 28.397 28.738 0.004 0.000 0.896 304 Q HN 0.810 nan 8.270 nan 0.000 0.428 305 Y N -2.728 117.543 120.300 -0.050 0.000 2.500 305 Y HA 0.366 4.915 4.550 -0.001 0.000 0.270 305 Y C -0.168 175.720 175.900 -0.020 0.000 1.134 305 Y CA -0.484 57.576 58.100 -0.067 0.000 1.293 305 Y CB 0.352 38.746 38.460 -0.111 0.000 1.063 305 Y HN -0.133 nan 8.280 nan 0.000 0.534 306 L N 4.427 125.508 121.223 -0.238 0.000 2.297 306 L HA 0.374 4.714 4.340 -0.001 0.000 0.277 306 L C -0.148 176.883 176.870 0.268 0.000 1.040 306 L CA -1.156 53.684 54.840 0.000 0.000 0.867 306 L CB 0.549 42.474 42.059 -0.223 0.000 1.244 306 L HN 0.332 nan 8.230 nan 0.000 0.433 307 R N 2.961 123.648 120.500 0.311 0.000 2.346 307 R HA 0.688 5.028 4.340 -0.001 0.000 0.311 307 R C -2.621 173.847 176.300 0.280 0.000 0.983 307 R CA -1.838 54.435 56.100 0.288 0.000 0.880 307 R CB 0.639 31.025 30.300 0.143 0.000 1.100 307 R HN 0.171 nan 8.270 nan 0.000 0.453 308 P HA -0.106 nan 4.420 nan 0.000 0.260 308 P C -0.617 176.620 177.300 -0.106 0.000 1.172 308 P CA -0.017 62.935 63.100 -0.245 0.000 0.760 308 P CB 0.526 32.117 31.700 -0.182 0.000 0.773 309 V N 4.102 123.940 119.914 -0.128 0.000 2.432 309 V HA 0.066 4.185 4.120 -0.001 0.000 0.275 309 V C 1.626 177.674 176.094 -0.077 0.000 1.043 309 V CA 0.063 62.328 62.300 -0.058 0.000 0.925 309 V CB 0.972 32.780 31.823 -0.024 0.000 0.985 309 V HN 0.635 nan 8.190 nan 0.000 0.466 310 E N 3.260 123.429 120.200 -0.052 0.000 1.997 310 E HA -0.140 4.209 4.350 -0.001 0.000 0.196 310 E C 0.561 177.131 176.600 -0.049 0.000 0.990 310 E CA 0.775 57.144 56.400 -0.052 0.000 0.845 310 E CB 0.093 29.770 29.700 -0.039 0.000 0.795 310 E HN 0.741 nan 8.360 nan 0.000 0.479 311 D N 1.311 121.687 120.400 -0.040 0.000 2.522 311 D HA 0.067 4.707 4.640 -0.001 0.000 0.218 311 D C -0.770 175.508 176.300 -0.036 0.000 1.149 311 D CA -0.138 53.839 54.000 -0.038 0.000 0.981 311 D CB 0.684 41.461 40.800 -0.037 0.000 1.041 311 D HN 0.074 nan 8.370 nan 0.000 0.518 312 V N 1.489 121.378 119.914 -0.041 0.000 2.223 312 V HA 0.419 4.538 4.120 -0.001 0.000 0.249 312 V C 1.518 177.591 176.094 -0.035 0.000 1.233 312 V CA -0.526 61.750 62.300 -0.039 0.000 1.131 312 V CB 0.136 31.929 31.823 -0.049 0.000 1.298 312 V HN 0.296 nan 8.190 nan 0.000 0.498 313 A N 3.909 126.710 122.820 -0.030 0.000 2.019 313 A HA -0.084 4.236 4.320 -0.001 0.000 0.219 313 A C 1.992 179.560 177.584 -0.026 0.000 1.164 313 A CA 1.973 53.994 52.037 -0.027 0.000 0.644 313 A CB -0.532 18.454 19.000 -0.025 0.000 0.805 313 A HN 1.097 nan 8.150 nan 0.000 0.449 314 T N -3.127 111.411 114.554 -0.027 0.000 3.278 314 T HA 0.454 4.803 4.350 -0.001 0.000 0.251 314 T C 0.178 174.859 174.700 -0.032 0.000 1.039 314 T CA 0.418 62.502 62.100 -0.026 0.000 0.935 314 T CB -0.313 68.541 68.868 -0.024 0.000 1.034 314 T HN 0.313 nan 8.240 nan 0.000 0.575 315 S N 0.153 115.833 115.700 -0.034 0.000 2.567 315 S HA 0.444 4.914 4.470 -0.001 0.000 0.270 315 S C -1.540 173.038 174.600 -0.036 0.000 1.152 315 S CA -0.711 57.466 58.200 -0.038 0.000 0.835 315 S CB 2.053 65.224 63.200 -0.048 0.000 1.115 315 S HN 0.334 nan 8.310 nan 0.000 0.459 316 Q N 1.685 121.465 119.800 -0.034 0.000 2.333 316 Q HA 0.332 4.671 4.340 -0.001 0.000 0.365 316 Q C -1.195 174.787 176.000 -0.030 0.000 0.882 316 Q CA -0.165 55.620 55.803 -0.031 0.000 1.124 316 Q CB 0.261 28.984 28.738 -0.025 0.000 1.345 316 Q HN 0.694 nan 8.270 nan 0.000 0.409 317 D N -0.723 119.654 120.400 -0.037 0.000 2.650 317 D HA 0.228 4.867 4.640 -0.001 0.000 0.255 317 D C -1.177 175.102 176.300 -0.036 0.000 1.135 317 D CA -0.456 53.527 54.000 -0.028 0.000 1.099 317 D CB 1.227 42.008 40.800 -0.032 0.000 1.273 317 D HN -0.025 nan 8.370 nan 0.000 0.628 318 D N 0.113 120.514 120.400 0.002 0.000 2.499 318 D HA 0.311 4.951 4.640 -0.001 0.000 0.225 318 D C -1.241 175.074 176.300 0.026 0.000 1.124 318 D CA -0.156 53.844 54.000 0.001 0.000 0.938 318 D CB -0.037 40.835 40.800 0.120 0.000 1.014 318 D HN 0.156 nan 8.370 nan 0.000 0.517 319 c N 3.327 121.835 118.600 -0.153 0.000 2.379 319 c HA 0.568 5.138 4.570 -0.001 0.000 0.323 319 c C -0.630 173.340 174.090 -0.200 0.000 1.262 319 c CA -0.818 55.456 56.329 -0.093 0.000 1.581 319 c CB -0.265 42.188 42.510 -0.096 0.000 2.221 319 c HN 0.453 nan 8.230 nan 0.000 0.497 320 Y N 0.660 120.995 120.300 0.059 0.000 2.524 320 Y HA 0.565 5.114 4.550 -0.001 0.000 0.344 320 Y C 0.208 176.200 175.900 0.153 0.000 1.012 320 Y CA -0.901 57.273 58.100 0.123 0.000 1.068 320 Y CB 1.131 39.713 38.460 0.203 0.000 1.249 320 Y HN 0.500 nan 8.280 nan 0.000 0.468 321 K N 1.732 122.341 120.400 0.348 0.000 2.138 321 K HA 0.369 4.689 4.320 -0.001 0.000 0.263 321 K C -1.281 175.561 176.600 0.403 0.000 0.965 321 K CA -0.718 55.783 56.287 0.357 0.000 0.868 321 K CB 0.909 33.532 32.500 0.205 0.000 1.083 321 K HN 0.701 nan 8.250 nan 0.000 0.443 322 F N 2.601 122.656 119.950 0.175 0.000 2.506 322 F HA 0.199 4.726 4.527 -0.001 0.000 0.371 322 F C 0.409 176.259 175.800 0.083 0.000 1.078 322 F CA -0.147 57.845 58.000 -0.013 0.000 1.195 322 F CB 0.784 39.450 39.000 -0.557 0.000 1.099 322 F HN 0.622 nan 8.300 nan 0.000 0.548 323 A N 8.324 130.981 122.820 -0.271 0.000 2.640 323 A HA 0.391 4.710 4.320 -0.001 0.000 0.282 323 A C -0.037 177.359 177.584 -0.313 0.000 1.357 323 A CA -0.273 51.658 52.037 -0.176 0.000 0.946 323 A CB -0.935 18.052 19.000 -0.022 0.000 1.065 323 A HN 0.651 nan 8.150 nan 0.000 0.541 324 I N -0.128 120.089 120.570 -0.588 0.000 2.740 324 I HA 0.633 4.802 4.170 -0.001 0.000 0.303 324 I C 0.116 176.140 176.117 -0.156 0.000 1.044 324 I CA -0.618 60.488 61.300 -0.323 0.000 1.064 324 I CB 2.368 40.186 38.000 -0.305 0.000 1.249 324 I HN 0.279 nan 8.210 nan 0.000 0.433 325 S N 3.453 119.001 115.700 -0.254 0.000 2.636 325 S HA 0.449 4.919 4.470 -0.001 0.000 0.266 325 S C -1.496 172.752 174.600 -0.587 0.000 1.147 325 S CA -0.962 56.907 58.200 -0.551 0.000 0.815 325 S CB 1.907 64.946 63.200 -0.269 0.000 1.119 325 S HN 0.636 nan 8.310 nan 0.000 0.470 326 Q N 0.481 119.919 119.800 -0.602 0.000 2.212 326 Q HA 0.769 5.108 4.340 -0.001 0.000 0.238 326 Q C -0.660 175.238 176.000 -0.169 0.000 0.955 326 Q CA -0.749 54.838 55.803 -0.360 0.000 0.906 326 Q CB 1.641 30.204 28.738 -0.292 0.000 1.215 326 Q HN 0.743 nan 8.270 nan 0.000 0.478 327 S N -0.983 114.661 115.700 -0.092 0.000 2.537 327 S HA 0.284 4.754 4.470 -0.001 0.000 0.270 327 S C -0.339 174.213 174.600 -0.080 0.000 1.142 327 S CA -0.530 57.620 58.200 -0.083 0.000 0.870 327 S CB 1.371 64.518 63.200 -0.089 0.000 1.112 327 S HN 0.607 nan 8.310 nan 0.000 0.466 328 S N 1.620 117.266 115.700 -0.090 0.000 2.486 328 S HA 0.042 4.511 4.470 -0.001 0.000 0.220 328 S C 1.484 175.974 174.600 -0.184 0.000 1.011 328 S CA 0.810 58.942 58.200 -0.114 0.000 0.921 328 S CB -0.271 62.887 63.200 -0.070 0.000 0.785 328 S HN 0.950 nan 8.310 nan 0.000 0.517 329 T N -1.744 112.712 114.554 -0.163 0.000 3.001 329 T HA 0.596 4.946 4.350 -0.001 0.000 0.251 329 T C 0.962 175.534 174.700 -0.214 0.000 1.040 329 T CA 0.371 62.358 62.100 -0.189 0.000 0.985 329 T CB 0.472 69.244 68.868 -0.161 0.000 1.011 329 T HN 0.752 nan 8.240 nan 0.000 0.509 330 G N 0.711 109.406 108.800 -0.175 0.000 2.270 330 G HA2 0.197 4.157 3.960 -0.001 0.000 0.268 330 G HA3 0.197 4.157 3.960 -0.001 0.000 0.268 330 G C -0.889 173.968 174.900 -0.073 0.000 1.312 330 G CA -0.533 44.487 45.100 -0.133 0.000 1.050 330 G HN 0.273 nan 8.290 nan 0.000 0.474 331 T N 0.359 114.895 114.554 -0.031 0.000 2.884 331 T HA 0.509 4.858 4.350 -0.001 0.000 0.298 331 T C 0.060 174.738 174.700 -0.037 0.000 0.998 331 T CA 0.110 62.204 62.100 -0.010 0.000 1.124 331 T CB 1.308 70.190 68.868 0.024 0.000 0.931 331 T HN 1.079 nan 8.240 nan 0.000 0.531 332 V N 4.895 124.792 119.914 -0.029 0.000 2.409 332 V HA 0.319 4.438 4.120 -0.001 0.000 0.290 332 V C -0.058 176.041 176.094 0.009 0.000 1.017 332 V CA -0.741 61.546 62.300 -0.022 0.000 0.841 332 V CB 1.346 33.148 31.823 -0.036 0.000 1.003 332 V HN 0.901 nan 8.190 nan 0.000 0.426 333 M N 4.518 124.141 119.600 0.038 0.000 2.664 333 M HA 0.405 4.885 4.480 -0.001 0.000 0.332 333 M C 0.981 177.335 176.300 0.089 0.000 1.354 333 M CA 0.113 55.452 55.300 0.065 0.000 1.399 333 M CB 0.493 33.146 32.600 0.087 0.000 1.224 333 M HN 0.783 nan 8.290 nan 0.000 0.479 334 G N 0.967 109.809 108.800 0.069 0.000 2.531 334 G HA2 0.492 4.451 3.960 -0.001 0.000 0.253 334 G HA3 0.492 4.451 3.960 -0.001 0.000 0.253 334 G C 0.897 175.854 174.900 0.096 0.000 1.439 334 G CA -0.013 45.132 45.100 0.076 0.000 1.056 334 G HN 0.679 nan 8.290 nan 0.000 0.555 335 A N -1.464 121.415 122.820 0.099 0.000 1.978 335 A HA -0.002 4.317 4.320 -0.001 0.000 0.220 335 A C 2.531 180.180 177.584 0.108 0.000 1.170 335 A CA 1.923 54.031 52.037 0.118 0.000 0.636 335 A CB -0.684 18.427 19.000 0.185 0.000 0.810 335 A HN 0.459 nan 8.150 nan 0.000 0.448 336 V N 0.476 120.446 119.914 0.092 0.000 2.252 336 V HA -0.298 3.821 4.120 -0.001 0.000 0.249 336 V C 2.463 178.618 176.094 0.102 0.000 1.056 336 V CA 2.058 64.409 62.300 0.086 0.000 1.022 336 V CB -0.581 31.286 31.823 0.074 0.000 0.641 336 V HN 0.541 nan 8.190 nan 0.000 0.445 337 I N -0.615 120.031 120.570 0.127 0.000 2.113 337 I HA -0.259 3.911 4.170 -0.001 0.000 0.238 337 I C 2.474 178.761 176.117 0.284 0.000 1.070 337 I CA 2.042 63.468 61.300 0.211 0.000 1.332 337 I CB -1.024 37.088 38.000 0.188 0.000 1.044 337 I HN 0.310 nan 8.210 nan 0.000 0.402 338 M N -0.121 119.611 119.600 0.220 0.000 2.279 338 M HA -0.204 4.275 4.480 -0.001 0.000 0.264 338 M C 1.920 178.286 176.300 0.110 0.000 1.062 338 M CA 1.485 56.910 55.300 0.208 0.000 1.099 338 M CB -0.501 32.165 32.600 0.110 0.000 1.394 338 M HN 0.237 nan 8.290 nan 0.000 0.426 339 E N -0.017 120.212 120.200 0.048 0.000 2.274 339 E HA -0.082 4.268 4.350 -0.001 0.000 0.194 339 E C 1.993 178.544 176.600 -0.081 0.000 0.996 339 E CA 0.770 57.171 56.400 0.001 0.000 0.840 339 E CB -0.124 29.602 29.700 0.042 0.000 0.772 339 E HN 0.605 nan 8.360 nan 0.000 0.491 340 G N -0.035 108.596 108.800 -0.281 0.000 2.813 340 G HA2 0.011 3.971 3.960 -0.001 0.000 0.209 340 G HA3 0.011 3.971 3.960 -0.001 0.000 0.209 340 G C 0.054 174.281 174.900 -1.122 0.000 1.150 340 G CA 0.120 44.763 45.100 -0.761 0.000 0.785 340 G HN -0.014 nan 8.290 nan 0.000 0.535 341 F N -2.332 117.647 119.950 0.048 0.000 2.599 341 F HA 0.469 4.995 4.527 -0.001 0.000 0.311 341 F C -0.864 175.000 175.800 0.108 0.000 1.076 341 F CA -2.140 55.910 58.000 0.083 0.000 0.937 341 F CB 1.249 40.351 39.000 0.169 0.000 1.282 341 F HN -0.091 nan 8.300 nan 0.000 0.460 342 Y N 2.123 122.505 120.300 0.138 0.000 2.336 342 Y HA 0.640 5.190 4.550 -0.001 0.000 0.335 342 Y C -0.895 174.898 175.900 -0.177 0.000 1.046 342 Y CA -1.209 56.882 58.100 -0.016 0.000 1.198 342 Y CB 0.789 39.244 38.460 -0.009 0.000 1.182 342 Y HN 0.313 nan 8.280 nan 0.000 0.502 343 V N 7.221 126.792 119.914 -0.571 0.000 2.444 343 V HA 0.401 4.521 4.120 -0.001 0.000 0.294 343 V C -0.825 174.702 176.094 -0.945 0.000 1.022 343 V CA -1.034 60.763 62.300 -0.839 0.000 0.850 343 V CB 1.506 32.896 31.823 -0.721 0.000 0.992 343 V HN 0.536 nan 8.190 nan 0.000 0.426 344 V N 5.332 124.635 119.914 -1.018 0.000 2.347 344 V HA 0.447 4.567 4.120 -0.001 0.000 0.280 344 V C -0.605 175.002 176.094 -0.810 0.000 1.021 344 V CA -0.344 61.487 62.300 -0.782 0.000 0.847 344 V CB 1.272 32.755 31.823 -0.567 0.000 0.990 344 V HN 0.706 nan 8.190 nan 0.000 0.444 345 F N 2.989 122.426 119.950 -0.856 0.000 2.384 345 F HA 0.306 4.833 4.527 -0.001 0.000 0.359 345 F C 0.756 176.210 175.800 -0.577 0.000 1.143 345 F CA -0.640 56.817 58.000 -0.905 0.000 1.216 345 F CB 0.498 38.466 39.000 -1.721 0.000 1.512 345 F HN 0.437 nan 8.300 nan 0.000 0.573 346 D N 2.963 123.243 120.400 -0.200 0.000 2.563 346 D HA 0.122 4.761 4.640 -0.001 0.000 0.222 346 D C 1.423 177.730 176.300 0.012 0.000 1.145 346 D CA 0.045 53.991 54.000 -0.090 0.000 1.001 346 D CB 0.223 40.968 40.800 -0.090 0.000 1.049 346 D HN 0.424 nan 8.370 nan 0.000 0.515 347 R N 1.409 121.952 120.500 0.073 0.000 2.096 347 R HA -0.096 4.244 4.340 -0.001 0.000 0.235 347 R C 2.179 178.580 176.300 0.169 0.000 1.127 347 R CA 1.405 57.636 56.100 0.219 0.000 0.968 347 R CB -0.088 30.383 30.300 0.285 0.000 0.861 347 R HN 0.369 nan 8.270 nan 0.000 0.440 348 A N 1.172 124.062 122.820 0.116 0.000 1.958 348 A HA -0.197 4.122 4.320 -0.001 0.000 0.221 348 A C 1.688 179.297 177.584 0.041 0.000 1.178 348 A CA 1.535 53.620 52.037 0.081 0.000 0.642 348 A CB -0.239 18.796 19.000 0.059 0.000 0.816 348 A HN 0.263 nan 8.150 nan 0.000 0.453 349 R N -2.048 118.459 120.500 0.011 0.000 2.543 349 R HA 0.226 4.566 4.340 -0.001 0.000 0.323 349 R C -0.127 176.173 176.300 -0.000 0.000 1.002 349 R CA 0.209 56.294 56.100 -0.026 0.000 1.106 349 R CB 0.205 30.440 30.300 -0.108 0.000 1.280 349 R HN 0.479 nan 8.270 nan 0.000 0.549 350 K N 2.183 122.619 120.400 0.060 0.000 3.419 350 K HA -0.224 4.096 4.320 -0.001 0.000 0.272 350 K C -1.098 175.560 176.600 0.097 0.000 0.973 350 K CA 0.823 57.169 56.287 0.099 0.000 0.749 350 K CB -0.661 31.876 32.500 0.060 0.000 1.403 350 K HN 0.495 nan 8.250 nan 0.000 0.456 351 R N 0.098 120.653 120.500 0.091 0.000 2.690 351 R HA 0.556 4.896 4.340 -0.001 0.000 0.269 351 R C -1.129 175.212 176.300 0.067 0.000 1.037 351 R CA -1.139 55.019 56.100 0.096 0.000 0.877 351 R CB 1.065 31.387 30.300 0.038 0.000 1.255 351 R HN 0.074 nan 8.270 nan 0.000 0.467 352 I N 1.113 121.727 120.570 0.072 0.000 2.465 352 I HA 0.468 4.638 4.170 -0.001 0.000 0.291 352 I C 0.129 176.140 176.117 -0.177 0.000 1.014 352 I CA -1.038 60.138 61.300 -0.207 0.000 1.093 352 I CB 2.343 40.115 38.000 -0.380 0.000 1.267 352 I HN 0.861 nan 8.210 nan 0.000 0.431 353 G N 5.329 113.819 108.800 -0.517 0.000 2.356 353 G HA2 0.683 4.643 3.960 -0.001 0.000 0.322 353 G HA3 0.683 4.643 3.960 -0.001 0.000 0.322 353 G C -1.264 173.097 174.900 -0.898 0.000 1.125 353 G CA -0.209 44.382 45.100 -0.849 0.000 0.885 353 G HN 0.329 nan 8.290 nan 0.000 0.467 354 F N 1.062 120.692 119.950 -0.533 0.000 2.507 354 F HA 0.710 5.236 4.527 -0.001 0.000 0.325 354 F C 0.468 176.100 175.800 -0.280 0.000 1.116 354 F CA -0.556 57.230 58.000 -0.358 0.000 0.930 354 F CB 2.610 41.437 39.000 -0.288 0.000 1.146 354 F HN 0.685 nan 8.300 nan 0.000 0.447 355 A N 1.828 124.665 122.820 0.029 0.000 2.515 355 A HA 0.788 5.108 4.320 -0.001 0.000 0.296 355 A C -1.256 176.553 177.584 0.375 0.000 1.094 355 A CA -0.865 51.255 52.037 0.139 0.000 0.718 355 A CB 1.200 20.141 19.000 -0.098 0.000 1.307 355 A HN 0.451 nan 8.150 nan 0.000 0.408 356 V N 1.719 121.849 119.914 0.360 0.000 2.529 356 V HA 0.216 4.336 4.120 -0.001 0.000 0.292 356 V C 1.184 177.424 176.094 0.243 0.000 1.028 356 V CA 0.334 62.788 62.300 0.257 0.000 1.074 356 V CB 1.043 32.951 31.823 0.142 0.000 0.958 356 V HN 0.910 nan 8.190 nan 0.000 0.481 357 S N 4.318 120.099 115.700 0.134 0.000 2.531 357 S HA 0.329 4.798 4.470 -0.001 0.000 0.279 357 S C 1.376 176.131 174.600 0.258 0.000 1.305 357 S CA -0.160 58.158 58.200 0.196 0.000 1.058 357 S CB 1.114 64.389 63.200 0.126 0.000 0.899 357 S HN 1.018 nan 8.310 nan 0.000 0.493 358 A N 3.585 126.500 122.820 0.158 0.000 2.186 358 A HA -0.070 4.250 4.320 -0.001 0.000 0.219 358 A C 1.892 179.530 177.584 0.091 0.000 1.159 358 A CA 1.416 53.520 52.037 0.110 0.000 0.680 358 A CB -1.125 17.884 19.000 0.015 0.000 0.787 358 A HN 1.330 nan 8.150 nan 0.000 0.467 359 c N -1.200 117.454 118.600 0.091 0.000 3.125 359 c HA 0.381 4.951 4.570 -0.001 0.000 0.284 359 c C 0.822 174.911 174.090 -0.003 0.000 1.386 359 c CA -0.234 56.106 56.329 0.017 0.000 1.763 359 c CB -1.683 40.832 42.510 0.009 0.000 2.377 359 c HN 0.671 nan 8.230 nan 0.000 0.620 360 H N 1.069 120.118 119.070 -0.036 0.000 2.615 360 H HA 0.432 4.987 4.556 -0.001 0.000 0.363 360 H C -0.026 175.226 175.328 -0.127 0.000 1.148 360 H CA 0.439 56.439 56.048 -0.080 0.000 1.401 360 H CB 1.153 30.844 29.762 -0.118 0.000 1.461 360 H HN 0.455 nan 8.280 nan 0.000 0.588 361 V N 2.892 122.662 119.914 -0.241 0.000 2.387 361 V HA 0.240 4.360 4.120 -0.001 0.000 0.260 361 V C 0.414 176.297 176.094 -0.351 0.000 1.054 361 V CA -0.449 61.641 62.300 -0.350 0.000 0.967 361 V CB -0.720 30.974 31.823 -0.214 0.000 1.036 361 V HN 1.010 nan 8.190 nan 0.000 0.481 362 H N 3.523 122.365 119.070 -0.380 0.000 3.117 362 H HA 0.863 5.419 4.556 -0.001 0.000 0.288 362 H C -1.002 174.222 175.328 -0.173 0.000 1.604 362 H CA -0.331 55.568 56.048 -0.249 0.000 1.488 362 H CB 1.829 31.456 29.762 -0.225 0.000 1.813 362 H HN 0.670 nan 8.280 nan 0.000 0.817 363 D N -1.073 119.433 120.400 0.176 0.000 2.958 363 D HA 0.102 4.741 4.640 -0.001 0.000 0.306 363 D C 0.196 176.629 176.300 0.221 0.000 1.226 363 D CA -0.705 53.364 54.000 0.114 0.000 1.032 363 D CB 0.600 41.376 40.800 -0.039 0.000 1.400 363 D HN 0.513 nan 8.370 nan 0.000 0.587 364 E N -1.626 118.705 120.200 0.220 0.000 2.479 364 E HA 0.237 4.586 4.350 -0.001 0.000 0.193 364 E C 0.276 177.117 176.600 0.402 0.000 1.049 364 E CA 0.147 56.708 56.400 0.268 0.000 0.870 364 E CB -0.011 29.837 29.700 0.247 0.000 0.944 364 E HN 0.248 nan 8.360 nan 0.000 0.492 365 F N 0.158 120.134 119.950 0.043 0.000 2.335 365 F HA 0.349 4.875 4.527 -0.001 0.000 0.249 365 F C 1.156 176.973 175.800 0.028 0.000 1.162 365 F CA 0.247 58.270 58.000 0.039 0.000 1.015 365 F CB -0.688 38.344 39.000 0.054 0.000 1.054 365 F HN -0.252 nan 8.300 nan 0.000 0.587 366 R N -0.478 120.189 120.500 0.278 0.000 2.553 366 R HA 0.627 4.966 4.340 -0.001 0.000 0.263 366 R C -1.078 175.292 176.300 0.117 0.000 1.066 366 R CA -0.284 55.908 56.100 0.153 0.000 1.135 366 R CB 0.983 31.370 30.300 0.145 0.000 1.148 366 R HN 0.231 nan 8.270 nan 0.000 0.558 367 T N -0.002 114.612 114.554 0.099 0.000 3.012 367 T HA 0.327 4.677 4.350 -0.001 0.000 0.330 367 T C -0.944 173.814 174.700 0.097 0.000 1.321 367 T CA -0.796 61.388 62.100 0.140 0.000 1.067 367 T CB 1.829 70.742 68.868 0.076 0.000 1.235 367 T HN 0.719 nan 8.240 nan 0.000 0.479 368 A N 1.746 124.601 122.820 0.058 0.000 2.540 368 A HA 0.615 4.935 4.320 -0.001 0.000 0.239 368 A C 0.465 178.020 177.584 -0.049 0.000 1.061 368 A CA 0.155 52.093 52.037 -0.164 0.000 0.758 368 A CB -0.305 18.264 19.000 -0.718 0.000 0.991 368 A HN 1.265 nan 8.150 nan 0.000 0.502 369 A N 1.963 124.852 122.820 0.115 0.000 2.435 369 A HA 0.693 5.013 4.320 -0.001 0.000 0.304 369 A C -0.919 176.767 177.584 0.170 0.000 1.064 369 A CA -0.485 51.627 52.037 0.125 0.000 0.727 369 A CB 1.699 20.734 19.000 0.058 0.000 1.284 369 A HN 1.310 nan 8.150 nan 0.000 0.415 370 V N 1.671 121.655 119.914 0.116 0.000 2.443 370 V HA 0.552 4.672 4.120 -0.001 0.000 0.293 370 V C -0.525 175.518 176.094 -0.084 0.000 1.021 370 V CA -0.289 62.018 62.300 0.013 0.000 0.848 370 V CB 1.213 33.086 31.823 0.084 0.000 0.998 370 V HN 0.976 nan 8.190 nan 0.000 0.424 371 E N 2.247 122.310 120.200 -0.228 0.000 2.292 371 E HA 0.809 5.159 4.350 -0.001 0.000 0.272 371 E C -0.068 176.235 176.600 -0.495 0.000 0.881 371 E CA -0.440 55.807 56.400 -0.255 0.000 0.754 371 E CB 2.713 32.411 29.700 -0.002 0.000 1.201 371 E HN 0.928 nan 8.360 nan 0.000 0.425 372 G N 2.022 110.311 108.800 -0.851 0.000 2.488 372 G HA2 0.461 4.421 3.960 -0.001 0.000 0.301 372 G HA3 0.461 4.421 3.960 -0.001 0.000 0.301 372 G C -2.915 171.633 174.900 -0.586 0.000 1.339 372 G CA -0.815 43.668 45.100 -1.027 0.000 0.803 372 G HN 0.361 nan 8.290 nan 0.000 0.482 373 P HA 0.665 nan 4.420 nan 0.000 0.286 373 P C -1.354 175.687 177.300 -0.432 0.000 1.261 373 P CA -0.371 62.598 63.100 -0.220 0.000 0.821 373 P CB 1.206 32.989 31.700 0.138 0.000 1.013 374 F N -0.182 119.778 119.950 0.017 0.000 2.483 374 F HA 0.366 4.892 4.527 -0.001 0.000 0.329 374 F C 0.458 176.297 175.800 0.064 0.000 1.064 374 F CA -1.024 57.012 58.000 0.060 0.000 0.986 374 F CB 1.516 40.598 39.000 0.137 0.000 1.218 374 F HN -0.047 nan 8.300 nan 0.000 0.484 375 V N 1.604 121.655 119.914 0.228 0.000 2.364 375 V HA 0.410 4.530 4.120 -0.001 0.000 0.272 375 V C -0.457 175.699 176.094 0.104 0.000 1.036 375 V CA -0.176 62.204 62.300 0.134 0.000 0.880 375 V CB 1.022 32.898 31.823 0.088 0.000 0.991 375 V HN 0.799 nan 8.190 nan 0.000 0.460 376 T N 6.623 121.226 114.554 0.081 0.000 2.937 376 T HA 0.550 4.900 4.350 -0.001 0.000 0.297 376 T C -0.446 174.272 174.700 0.030 0.000 0.991 376 T CA -0.445 61.674 62.100 0.031 0.000 0.990 376 T CB 1.124 69.999 68.868 0.012 0.000 0.991 376 T HN 0.293 nan 8.240 nan 0.000 0.440 377 L N 2.584 123.814 121.223 0.013 0.000 2.357 377 L HA 0.426 4.765 4.340 -0.001 0.000 0.273 377 L C 0.177 177.054 176.870 0.010 0.000 1.080 377 L CA -0.605 54.244 54.840 0.015 0.000 0.803 377 L CB 0.480 42.544 42.059 0.008 0.000 1.174 377 L HN 0.712 nan 8.230 nan 0.000 0.443 378 D N 1.447 121.856 120.400 0.015 0.000 2.870 378 D HA -0.215 4.425 4.640 -0.001 0.000 0.228 378 D C 1.143 177.454 176.300 0.018 0.000 1.147 378 D CA 0.765 54.772 54.000 0.012 0.000 0.757 378 D CB -0.668 40.133 40.800 0.002 0.000 1.091 378 D HN 0.618 nan 8.370 nan 0.000 0.429 379 M N -0.359 119.257 119.600 0.027 0.000 2.149 379 M HA -0.187 4.292 4.480 -0.001 0.000 0.261 379 M C 2.064 178.389 176.300 0.043 0.000 1.064 379 M CA 1.653 56.976 55.300 0.037 0.000 1.102 379 M CB -0.154 32.475 32.600 0.048 0.000 1.369 379 M HN -0.020 nan 8.290 nan 0.000 0.408 380 E N 0.475 120.698 120.200 0.038 0.000 2.265 380 E HA -0.178 4.172 4.350 -0.001 0.000 0.196 380 E C 1.129 177.745 176.600 0.027 0.000 0.996 380 E CA 0.934 57.355 56.400 0.036 0.000 0.832 380 E CB -0.009 29.709 29.700 0.029 0.000 0.756 380 E HN 0.375 nan 8.360 nan 0.000 0.491 381 D N -1.088 119.323 120.400 0.019 0.000 2.371 381 D HA -0.083 4.556 4.640 -0.001 0.000 0.221 381 D C 0.959 177.272 176.300 0.022 0.000 0.986 381 D CA 0.473 54.479 54.000 0.009 0.000 0.899 381 D CB -0.104 40.694 40.800 -0.002 0.000 0.902 381 D HN 0.293 nan 8.370 nan 0.000 0.530 382 c N 0.403 119.028 118.600 0.043 0.000 2.539 382 c HA 0.266 4.836 4.570 -0.001 0.000 0.268 382 c C 1.592 175.743 174.090 0.103 0.000 1.395 382 c CA -0.465 55.904 56.329 0.068 0.000 1.757 382 c CB -0.906 41.657 42.510 0.089 0.000 1.851 382 c HN 0.214 nan 8.230 nan 0.000 0.545 383 G N -0.622 108.234 108.800 0.094 0.000 2.370 383 G HA2 0.377 4.337 3.960 -0.001 0.000 0.272 383 G HA3 0.377 4.337 3.960 -0.001 0.000 0.272 383 G C -0.856 174.126 174.900 0.138 0.000 1.208 383 G CA -0.005 45.171 45.100 0.126 0.000 0.856 383 G HN 0.454 nan 8.290 nan 0.000 0.500 384 Y N 2.931 123.292 120.300 0.101 0.000 2.377 384 Y HA 0.332 4.882 4.550 -0.001 0.000 0.330 384 Y C 0.220 176.173 175.900 0.089 0.000 1.108 384 Y CA -0.219 57.949 58.100 0.113 0.000 1.308 384 Y CB 0.676 39.255 38.460 0.199 0.000 1.216 384 Y HN 0.597 nan 8.280 nan 0.000 0.518 385 N N 0.000 118.277 118.700 -0.705 0.000 1.763 385 N HA 0.000 4.740 4.740 -0.001 0.000 0.220 385 N CA 0.000 52.746 53.050 -0.506 0.000 0.885 385 N CB 0.000 38.334 38.487 -0.255 0.000 1.341 385 N HN 0.000 nan 8.380 nan 0.000 0.667