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 3mm9_1_B DATA FIRST_RESID 4 DATA SEQUENCE EGVKTDFGPP YFRDLLHPVI AKNYGKWKYH EVVKPGVIKR VAESGDVIYV DATA SEQUENCE VRFGTPRLLS IYTVRELCDI ADKYSDGYLR WTSRNNVEFF VTDESKIDDL DATA SEQUENCE INEVQERVGF PCGGTWDAVK GEYGLSNIVH TQGWIHCHTP AIDASGIVKA DATA SEQUENCE VMDELYEYFT DHKLPAMCRI SLACCANMCG AVHASDIAIV GIHRTPPIPN DATA SEQUENCE DEAIRKTcEI PSTVAACPTG ALKPDMKNKT IKVDVEKCMY CGNCYTMcPG DATA SEQUENCE MPLFDPENDG AAIMVGGKLS EARRMPELSK VVVPWVPNEP PRWPTLVKYV DATA SEQUENCE KQILEAWAAN ANKHERLIEW VDRIGWERFF ELTGLEFTQH LIDDYRITPY DATA SEQUENCE FYSEFRASTQ FKW 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 4 E HA 0.000 nan 4.350 nan 0.000 0.291 4 E C 0.000 176.599 176.600 -0.001 0.000 1.382 4 E CA 0.000 56.397 56.400 -0.005 0.000 0.976 4 E CB 0.000 29.694 29.700 -0.010 0.000 0.812 5 G N 1.960 110.760 108.800 0.001 0.000 2.716 5 G HA2 -0.170 3.790 3.960 0.001 0.000 0.686 5 G HA3 -0.170 3.790 3.960 0.001 0.000 0.686 5 G C -0.374 174.530 174.900 0.007 0.000 1.337 5 G CA -0.179 44.925 45.100 0.007 0.000 0.829 5 G HN 0.366 nan 8.290 nan 0.000 0.599 6 V N 2.416 122.339 119.914 0.016 0.000 2.655 6 V HA 0.194 4.314 4.120 0.001 0.000 0.300 6 V C 1.304 177.419 176.094 0.035 0.000 1.044 6 V CA 0.220 62.533 62.300 0.021 0.000 1.095 6 V CB 1.087 32.932 31.823 0.036 0.000 0.952 6 V HN 0.721 nan 8.190 nan 0.000 0.485 7 K N 3.251 123.658 120.400 0.011 0.000 2.401 7 K HA 0.387 4.708 4.320 0.001 0.000 0.278 7 K C 0.328 177.070 176.600 0.236 0.000 1.018 7 K CA 0.116 56.420 56.287 0.028 0.000 0.981 7 K CB 0.586 32.967 32.500 -0.198 0.000 0.933 7 K HN 1.003 nan 8.250 nan 0.000 0.477 8 T N -1.159 113.587 114.554 0.320 0.000 2.816 8 T HA 0.279 4.629 4.350 0.001 0.000 0.299 8 T C -0.815 174.058 174.700 0.289 0.000 1.230 8 T CA -0.921 61.374 62.100 0.325 0.000 1.007 8 T CB 1.231 70.180 68.868 0.135 0.000 1.289 8 T HN 0.680 nan 8.240 nan 0.000 0.508 9 D N -0.192 120.242 120.400 0.056 0.000 2.772 9 D HA -0.158 4.483 4.640 0.001 0.000 0.233 9 D C 0.217 176.550 176.300 0.056 0.000 1.143 9 D CA 1.437 55.436 54.000 -0.001 0.000 0.700 9 D CB -1.742 39.080 40.800 0.036 0.000 1.076 9 D HN 0.639 nan 8.370 nan 0.000 0.430 10 F N -1.847 118.114 119.950 0.017 0.000 2.678 10 F HA 0.463 4.990 4.527 0.001 0.000 0.291 10 F C 1.588 177.406 175.800 0.030 0.000 1.123 10 F CA 0.254 58.265 58.000 0.019 0.000 1.395 10 F CB 0.040 39.050 39.000 0.016 0.000 1.121 10 F HN 0.212 nan 8.300 nan 0.000 0.592 11 G N 1.626 110.211 108.800 -0.359 0.000 2.725 11 G HA2 -0.106 3.854 3.960 0.001 0.000 0.220 11 G HA3 -0.106 3.854 3.960 0.001 0.000 0.220 11 G C -2.704 172.158 174.900 -0.064 0.000 1.357 11 G CA -0.724 44.276 45.100 -0.167 0.000 0.866 11 G HN 0.365 nan 8.290 nan 0.000 0.548 12 P HA 0.442 nan 4.420 nan 0.000 0.277 12 P C -2.279 175.122 177.300 0.168 0.000 1.240 12 P CA -1.013 62.140 63.100 0.087 0.000 0.798 12 P CB 0.371 32.125 31.700 0.090 0.000 0.979 13 P HA 0.021 nan 4.420 nan 0.000 0.268 13 P C -0.544 176.901 177.300 0.242 0.000 1.205 13 P CA -0.074 63.147 63.100 0.200 0.000 0.771 13 P CB 0.170 31.968 31.700 0.164 0.000 0.858 14 Y N 3.598 123.943 120.300 0.076 0.000 2.650 14 Y HA -0.010 4.541 4.550 0.001 0.000 0.331 14 Y C 1.419 177.296 175.900 -0.038 0.000 1.165 14 Y CA -0.649 57.462 58.100 0.017 0.000 1.473 14 Y CB -0.202 38.208 38.460 -0.082 0.000 1.224 14 Y HN 0.377 nan 8.280 nan 0.000 0.533 15 F N 3.486 123.295 119.950 -0.236 0.000 2.269 15 F HA -0.057 4.470 4.527 0.000 0.000 0.301 15 F C 1.984 177.606 175.800 -0.298 0.000 1.082 15 F CA 1.364 59.259 58.000 -0.175 0.000 1.360 15 F CB -0.471 38.469 39.000 -0.100 0.000 1.041 15 F HN 0.460 nan 8.300 nan 0.000 0.512 16 R N 0.642 120.029 120.500 -1.854 0.000 2.148 16 R HA -0.107 4.233 4.340 0.001 0.000 0.227 16 R C 1.068 177.062 176.300 -0.510 0.000 1.103 16 R CA 1.368 56.695 56.100 -1.290 0.000 0.983 16 R CB -0.395 28.912 30.300 -1.655 0.000 0.874 16 R HN 0.317 nan 8.270 nan 0.000 0.451 17 D N 0.074 120.251 120.400 -0.372 0.000 2.349 17 D HA -0.029 4.611 4.640 0.001 0.000 0.224 17 D C 0.885 177.205 176.300 0.033 0.000 1.029 17 D CA 0.632 54.581 54.000 -0.085 0.000 0.879 17 D CB 0.406 41.216 40.800 0.017 0.000 0.906 17 D HN 0.302 nan 8.370 nan 0.000 0.528 18 L N 0.420 121.672 121.223 0.048 0.000 2.910 18 L HA 0.269 4.610 4.340 0.001 0.000 0.252 18 L C 0.295 177.313 176.870 0.248 0.000 1.195 18 L CA -0.045 54.932 54.840 0.228 0.000 1.003 18 L CB 0.454 42.648 42.059 0.225 0.000 1.328 18 L HN -0.223 nan 8.230 nan 0.000 0.540 19 L N 0.032 121.267 121.223 0.019 0.000 2.307 19 L HA 0.324 4.664 4.340 0.001 0.000 0.282 19 L C 0.627 177.154 176.870 -0.571 0.000 1.051 19 L CA -0.687 54.079 54.840 -0.123 0.000 0.804 19 L CB 0.915 42.956 42.059 -0.030 0.000 1.197 19 L HN 0.105 nan 8.230 nan 0.000 0.431 20 H N 5.238 123.795 119.070 -0.854 0.000 3.064 20 H HA -0.020 4.536 4.556 0.001 0.000 0.329 20 H C -1.834 173.188 175.328 -0.511 0.000 1.020 20 H CA -0.980 54.455 56.048 -1.023 0.000 1.402 20 H CB 1.384 30.866 29.762 -0.467 0.000 1.379 20 H HN 0.357 nan 8.280 nan 0.000 0.594 21 P HA -0.174 nan 4.420 nan 0.000 0.217 21 P C 1.706 179.041 177.300 0.058 0.000 1.148 21 P CA 0.868 63.902 63.100 -0.110 0.000 0.828 21 P CB 0.248 31.885 31.700 -0.105 0.000 0.783 22 V N -0.745 119.339 119.914 0.283 0.000 2.548 22 V HA -0.183 3.937 4.120 0.001 0.000 0.249 22 V C 2.360 178.480 176.094 0.044 0.000 1.055 22 V CA 1.372 63.743 62.300 0.119 0.000 1.065 22 V CB -0.913 30.959 31.823 0.082 0.000 0.681 22 V HN 0.061 nan 8.190 nan 0.000 0.462 23 I N 0.467 121.069 120.570 0.053 0.000 2.233 23 I HA -0.171 3.999 4.170 0.001 0.000 0.243 23 I C 2.724 178.920 176.117 0.133 0.000 1.093 23 I CA 1.352 62.718 61.300 0.110 0.000 1.380 23 I CB -0.654 37.304 38.000 -0.069 0.000 1.067 23 I HN 0.268 nan 8.210 nan 0.000 0.413 24 A N 1.002 123.856 122.820 0.056 0.000 1.892 24 A HA -0.296 4.024 4.320 0.001 0.000 0.218 24 A C 2.413 180.003 177.584 0.009 0.000 1.188 24 A CA 2.179 54.235 52.037 0.032 0.000 0.631 24 A CB -0.636 18.325 19.000 -0.064 0.000 0.822 24 A HN 0.381 nan 8.150 nan 0.000 0.447 25 K N -0.623 119.760 120.400 -0.029 0.000 2.057 25 K HA -0.139 4.182 4.320 0.001 0.000 0.207 25 K C 0.825 177.350 176.600 -0.125 0.000 1.049 25 K CA 1.596 57.843 56.287 -0.067 0.000 0.931 25 K CB -0.169 32.290 32.500 -0.067 0.000 0.714 25 K HN 0.478 nan 8.250 nan 0.000 0.440 26 N N 0.000 118.568 118.700 -0.219 0.000 2.270 26 N HA -0.062 4.679 4.740 0.001 0.000 0.198 26 N C -0.602 174.576 175.510 -0.553 0.000 1.117 26 N CA -0.095 52.642 53.050 -0.521 0.000 0.845 26 N CB 0.163 38.085 38.487 -0.942 0.000 0.980 26 N HN 0.160 nan 8.380 nan 0.000 0.486 27 Y N 1.938 122.079 120.300 -0.266 0.000 2.865 27 Y HA -0.005 4.545 4.550 0.001 0.000 0.338 27 Y C 1.582 177.425 175.900 -0.094 0.000 1.269 27 Y CA 1.127 59.192 58.100 -0.059 0.000 1.585 27 Y CB -0.054 38.414 38.460 0.014 0.000 1.224 27 Y HN 0.408 nan 8.280 nan 0.000 0.554 28 G N 4.535 113.284 108.800 -0.085 0.000 2.168 28 G HA2 -0.335 3.626 3.960 0.001 0.000 0.257 28 G HA3 -0.335 3.626 3.960 0.001 0.000 0.257 28 G C 0.313 175.168 174.900 -0.075 0.000 0.997 28 G CA 0.476 45.574 45.100 -0.003 0.000 0.708 28 G HN 0.648 nan 8.290 nan 0.000 0.520 29 K N -0.876 119.325 120.400 -0.331 0.000 3.239 29 K HA 0.282 4.603 4.320 0.001 0.000 0.204 29 K C -0.383 175.950 176.600 -0.445 0.000 1.126 29 K CA -0.646 55.454 56.287 -0.311 0.000 0.948 29 K CB 0.566 32.901 32.500 -0.277 0.000 0.818 29 K HN 0.350 nan 8.250 nan 0.000 0.480 30 W N 1.052 122.313 121.300 -0.065 0.000 2.381 30 W HA 0.309 4.969 4.660 0.000 0.000 0.329 30 W C 1.441 177.922 176.519 -0.064 0.000 1.157 30 W CA -0.608 56.682 57.345 -0.091 0.000 1.240 30 W CB 1.124 30.524 29.460 -0.100 0.000 1.199 30 W HN 0.061 nan 8.180 nan 0.000 0.579 31 K N 1.075 121.563 120.400 0.147 0.000 2.102 31 K HA 0.033 4.354 4.320 0.001 0.000 0.206 31 K C -0.549 176.178 176.600 0.212 0.000 1.031 31 K CA 0.915 57.273 56.287 0.118 0.000 0.962 31 K CB 0.207 32.733 32.500 0.043 0.000 0.811 31 K HN 0.538 nan 8.250 nan 0.000 0.453 32 Y N -1.289 119.075 120.300 0.106 0.000 2.677 32 Y HA 0.356 4.907 4.550 0.001 0.000 0.334 32 Y C -1.121 174.785 175.900 0.009 0.000 1.196 32 Y CA -1.539 56.582 58.100 0.036 0.000 1.059 32 Y CB 0.494 38.926 38.460 -0.047 0.000 1.315 32 Y HN 0.078 nan 8.280 nan 0.000 0.455 33 H N 0.404 119.558 119.070 0.140 0.000 2.670 33 H HA 0.759 5.316 4.556 0.001 0.000 0.361 33 H C -1.573 173.830 175.328 0.126 0.000 1.169 33 H CA -0.819 55.222 56.048 -0.011 0.000 1.198 33 H CB 2.715 32.393 29.762 -0.140 0.000 1.700 33 H HN 0.947 nan 8.280 nan 0.000 0.542 34 E N 2.197 122.374 120.200 -0.038 0.000 2.287 34 E HA 0.281 4.631 4.350 0.001 0.000 0.274 34 E C -1.457 175.147 176.600 0.007 0.000 0.896 34 E CA -0.749 55.607 56.400 -0.073 0.000 0.788 34 E CB 2.510 32.233 29.700 0.038 0.000 1.244 34 E HN 0.445 nan 8.360 nan 0.000 0.408 35 V N 5.513 125.425 119.914 -0.002 0.000 2.421 35 V HA -0.006 4.114 4.120 0.001 0.000 0.271 35 V C 1.274 177.379 176.094 0.020 0.000 1.031 35 V CA 0.111 62.413 62.300 0.004 0.000 1.032 35 V CB 0.751 32.555 31.823 -0.032 0.000 1.009 35 V HN 0.676 nan 8.190 nan 0.000 0.477 36 V N 4.771 124.706 119.914 0.033 0.000 2.346 36 V HA 0.005 4.125 4.120 0.001 0.000 0.244 36 V C 0.777 176.871 176.094 -0.001 0.000 1.037 36 V CA 1.794 64.116 62.300 0.036 0.000 1.029 36 V CB -0.535 31.332 31.823 0.075 0.000 0.663 36 V HN 1.054 nan 8.190 nan 0.000 0.454 37 K N -1.232 119.149 120.400 -0.032 0.000 2.615 37 K HA 0.419 4.739 4.320 0.001 0.000 0.291 37 K C -3.376 173.108 176.600 -0.193 0.000 1.017 37 K CA -1.854 54.370 56.287 -0.105 0.000 0.882 37 K CB 1.322 33.757 32.500 -0.109 0.000 1.522 37 K HN -0.214 nan 8.250 nan 0.000 0.412 38 P HA 0.048 nan 4.420 nan 0.000 0.264 38 P C 0.469 177.587 177.300 -0.304 0.000 1.193 38 P CA 1.726 64.507 63.100 -0.531 0.000 0.763 38 P CB 0.594 31.899 31.700 -0.658 0.000 0.810 39 G N 1.488 110.133 108.800 -0.259 0.000 2.195 39 G HA2 -0.187 3.773 3.960 0.001 0.000 0.246 39 G HA3 -0.187 3.773 3.960 0.001 0.000 0.246 39 G C -0.137 174.609 174.900 -0.255 0.000 0.984 39 G CA -0.112 44.803 45.100 -0.307 0.000 0.633 39 G HN 0.533 nan 8.290 nan 0.000 0.525 40 V N 1.861 121.676 119.914 -0.165 0.000 2.409 40 V HA 0.622 4.742 4.120 0.001 0.000 0.290 40 V C -0.008 176.071 176.094 -0.026 0.000 1.017 40 V CA -0.629 61.619 62.300 -0.086 0.000 0.841 40 V CB 1.586 33.372 31.823 -0.063 0.000 1.003 40 V HN 0.317 nan 8.190 nan 0.000 0.426 41 I N 4.438 124.994 120.570 -0.022 0.000 2.389 41 I HA 0.471 4.641 4.170 0.001 0.000 0.288 41 I C -0.021 176.084 176.117 -0.019 0.000 0.999 41 I CA -0.642 60.642 61.300 -0.027 0.000 1.129 41 I CB 1.887 39.820 38.000 -0.112 0.000 1.288 41 I HN 0.498 nan 8.210 nan 0.000 0.444 42 K N 7.235 127.613 120.400 -0.037 0.000 2.227 42 K HA 0.476 4.796 4.320 0.001 0.000 0.280 42 K C -0.681 175.769 176.600 -0.250 0.000 1.041 42 K CA -0.525 55.603 56.287 -0.264 0.000 0.905 42 K CB 0.861 33.213 32.500 -0.247 0.000 1.068 42 K HN 0.575 nan 8.250 nan 0.000 0.470 43 R N 2.840 123.136 120.500 -0.340 0.000 2.494 43 R HA 0.385 4.726 4.340 0.001 0.000 0.305 43 R C -1.127 175.058 176.300 -0.192 0.000 0.959 43 R CA -0.959 54.955 56.100 -0.310 0.000 0.864 43 R CB 1.960 31.928 30.300 -0.553 0.000 1.159 43 R HN 0.274 nan 8.270 nan 0.000 0.446 44 V N 2.499 122.271 119.914 -0.237 0.000 2.378 44 V HA 0.454 4.574 4.120 0.001 0.000 0.288 44 V C 0.314 176.398 176.094 -0.018 0.000 1.016 44 V CA -0.864 61.285 62.300 -0.253 0.000 0.840 44 V CB 1.402 32.813 31.823 -0.686 0.000 0.994 44 V HN 0.937 nan 8.190 nan 0.000 0.431 45 A N 3.172 125.992 122.820 -0.000 0.000 2.287 45 A HA 0.474 4.795 4.320 0.001 0.000 0.273 45 A C 1.006 178.487 177.584 -0.172 0.000 1.091 45 A CA -0.255 51.646 52.037 -0.228 0.000 0.817 45 A CB 0.282 18.975 19.000 -0.512 0.000 1.069 45 A HN 0.918 nan 8.150 nan 0.000 0.492 46 E N 0.213 120.303 120.200 -0.183 0.000 2.204 46 E HA -0.160 4.190 4.350 0.001 0.000 0.195 46 E C 2.066 178.606 176.600 -0.101 0.000 0.990 46 E CA 1.502 57.838 56.400 -0.107 0.000 0.821 46 E CB -0.080 29.567 29.700 -0.088 0.000 0.750 46 E HN 0.820 nan 8.360 nan 0.000 0.477 47 S N -1.050 114.566 115.700 -0.139 0.000 2.474 47 S HA -0.007 4.464 4.470 0.001 0.000 0.235 47 S C 1.756 176.311 174.600 -0.075 0.000 0.997 47 S CA 0.744 58.881 58.200 -0.104 0.000 0.949 47 S CB 0.173 63.298 63.200 -0.126 0.000 0.766 47 S HN 0.404 nan 8.310 nan 0.000 0.517 48 G N 0.514 109.266 108.800 -0.080 0.000 2.218 48 G HA2 -0.170 3.790 3.960 0.001 0.000 0.216 48 G HA3 -0.170 3.790 3.960 0.001 0.000 0.216 48 G C -0.354 174.513 174.900 -0.054 0.000 0.994 48 G CA -0.048 45.021 45.100 -0.052 0.000 0.637 48 G HN 0.516 nan 8.290 nan 0.000 0.505 49 D N 0.475 120.831 120.400 -0.074 0.000 2.423 49 D HA 0.425 5.066 4.640 0.001 0.000 0.238 49 D C 0.269 176.545 176.300 -0.040 0.000 1.142 49 D CA 0.576 54.546 54.000 -0.050 0.000 0.884 49 D CB 1.879 42.639 40.800 -0.068 0.000 1.199 49 D HN 0.178 nan 8.370 nan 0.000 0.438 50 V N 3.595 123.490 119.914 -0.031 0.000 2.531 50 V HA 0.441 4.562 4.120 0.001 0.000 0.301 50 V C 0.066 176.094 176.094 -0.111 0.000 1.034 50 V CA -0.749 61.486 62.300 -0.107 0.000 0.865 50 V CB 2.010 33.746 31.823 -0.144 0.000 0.995 50 V HN 0.383 nan 8.190 nan 0.000 0.424 51 I N 4.214 124.681 120.570 -0.171 0.000 2.545 51 I HA 0.563 4.733 4.170 0.001 0.000 0.292 51 I C -1.481 174.475 176.117 -0.269 0.000 1.040 51 I CA -0.574 60.653 61.300 -0.122 0.000 1.068 51 I CB 2.029 40.018 38.000 -0.018 0.000 1.251 51 I HN 0.558 nan 8.210 nan 0.000 0.424 52 Y N 5.947 126.267 120.300 0.035 0.000 2.335 52 Y HA 0.478 5.028 4.550 0.001 0.000 0.339 52 Y C -0.197 175.733 175.900 0.050 0.000 0.987 52 Y CA -0.739 57.373 58.100 0.020 0.000 1.140 52 Y CB 1.593 40.063 38.460 0.016 0.000 1.173 52 Y HN 0.118 nan 8.280 nan 0.000 0.486 53 V N 5.349 125.338 119.914 0.125 0.000 2.350 53 V HA 0.338 4.458 4.120 0.001 0.000 0.276 53 V C -0.373 175.723 176.094 0.003 0.000 1.028 53 V CA -0.837 61.517 62.300 0.090 0.000 0.860 53 V CB 0.947 32.799 31.823 0.048 0.000 0.990 53 V HN 0.509 nan 8.190 nan 0.000 0.453 54 V N 5.844 125.759 119.914 0.002 0.000 2.370 54 V HA 0.523 4.643 4.120 0.001 0.000 0.283 54 V C 0.172 176.168 176.094 -0.164 0.000 1.023 54 V CA -0.714 61.530 62.300 -0.093 0.000 0.857 54 V CB 1.505 33.303 31.823 -0.043 0.000 0.985 54 V HN 0.849 nan 8.190 nan 0.000 0.443 55 R N 3.600 123.867 120.500 -0.389 0.000 2.460 55 R HA 0.705 5.046 4.340 0.001 0.000 0.303 55 R C -1.767 174.235 176.300 -0.498 0.000 0.968 55 R CA -0.432 55.498 56.100 -0.283 0.000 0.889 55 R CB 1.213 31.397 30.300 -0.192 0.000 1.123 55 R HN 0.572 nan 8.270 nan 0.000 0.455 56 F N 0.776 120.811 119.950 0.143 0.000 2.565 56 F HA 0.433 4.960 4.527 0.001 0.000 0.313 56 F C 0.852 176.795 175.800 0.238 0.000 1.091 56 F CA -0.803 57.339 58.000 0.238 0.000 0.915 56 F CB 2.151 41.324 39.000 0.289 0.000 1.208 56 F HN 0.607 nan 8.300 nan 0.000 0.453 57 G N 0.575 109.635 108.800 0.434 0.000 2.467 57 G HA2 0.515 4.476 3.960 0.001 0.000 0.257 57 G HA3 0.515 4.476 3.960 0.001 0.000 0.257 57 G C -0.550 174.166 174.900 -0.306 0.000 1.227 57 G CA -0.175 44.923 45.100 -0.002 0.000 0.835 57 G HN 0.746 nan 8.290 nan 0.000 0.556 58 T N -1.101 113.222 114.554 -0.386 0.000 2.883 58 T HA 0.644 4.994 4.350 0.001 0.000 0.296 58 T C -2.270 172.214 174.700 -0.360 0.000 1.117 58 T CA -1.503 60.154 62.100 -0.739 0.000 1.006 58 T CB 2.680 71.304 68.868 -0.405 0.000 1.191 58 T HN 0.207 nan 8.240 nan 0.000 0.508 59 P HA 0.184 nan 4.420 nan 0.000 0.253 59 P C 0.956 178.293 177.300 0.060 0.000 1.260 59 P CA -0.054 63.008 63.100 -0.064 0.000 0.800 59 P CB -0.044 31.654 31.700 -0.002 0.000 1.162 60 R N -2.025 118.502 120.500 0.045 0.000 1.706 60 R HA -0.243 4.097 4.340 0.001 0.000 0.091 60 R C 0.224 176.544 176.300 0.034 0.000 0.932 60 R CA 1.415 57.547 56.100 0.053 0.000 1.944 60 R CB -1.901 28.401 30.300 0.004 0.000 0.506 60 R HN 0.242 nan 8.270 nan 0.000 0.707 61 L N 2.920 124.179 121.223 0.059 0.000 2.433 61 L HA 0.370 4.711 4.340 0.001 0.000 0.275 61 L C -0.585 176.345 176.870 0.101 0.000 1.128 61 L CA 0.697 55.571 54.840 0.058 0.000 0.875 61 L CB 0.645 42.749 42.059 0.076 0.000 1.171 61 L HN 0.223 nan 8.230 nan 0.000 0.463 62 L N 4.203 125.483 121.223 0.095 0.000 2.362 62 L HA 0.434 4.774 4.340 0.001 0.000 0.271 62 L C 0.340 177.280 176.870 0.117 0.000 1.002 62 L CA -0.690 54.245 54.840 0.158 0.000 0.818 62 L CB 1.961 44.135 42.059 0.191 0.000 1.298 62 L HN 0.606 nan 8.230 nan 0.000 0.420 63 S N 1.612 117.402 115.700 0.150 0.000 2.549 63 S HA 0.144 4.615 4.470 0.001 0.000 0.283 63 S C 1.415 176.056 174.600 0.068 0.000 1.320 63 S CA -0.565 57.716 58.200 0.136 0.000 1.058 63 S CB 0.450 63.777 63.200 0.212 0.000 0.882 63 S HN 0.541 nan 8.310 nan 0.000 0.498 64 I N 2.847 123.385 120.570 -0.054 0.000 2.399 64 I HA -0.181 3.989 4.170 0.001 0.000 0.254 64 I C 1.264 177.239 176.117 -0.236 0.000 1.146 64 I CA 1.594 62.778 61.300 -0.195 0.000 1.412 64 I CB -0.657 37.138 38.000 -0.342 0.000 1.076 64 I HN 0.696 nan 8.210 nan 0.000 0.432 65 Y N 1.951 122.279 120.300 0.047 0.000 2.314 65 Y HA -0.101 4.450 4.550 0.001 0.000 0.293 65 Y C 2.862 178.783 175.900 0.035 0.000 1.129 65 Y CA 1.580 59.702 58.100 0.036 0.000 1.201 65 Y CB -0.883 37.594 38.460 0.027 0.000 0.999 65 Y HN 0.148 nan 8.280 nan 0.000 0.541 66 T N -0.455 114.199 114.554 0.166 0.000 2.708 66 T HA -0.168 4.182 4.350 0.001 0.000 0.266 66 T C 2.128 176.893 174.700 0.108 0.000 1.037 66 T CA 1.587 63.750 62.100 0.105 0.000 1.146 66 T CB -0.759 68.194 68.868 0.142 0.000 0.865 66 T HN 0.102 nan 8.240 nan 0.000 0.435 67 V N 1.693 121.686 119.914 0.131 0.000 2.287 67 V HA -0.240 3.880 4.120 0.001 0.000 0.248 67 V C 2.666 178.826 176.094 0.110 0.000 1.053 67 V CA 1.725 64.119 62.300 0.158 0.000 1.027 67 V CB -0.646 31.247 31.823 0.118 0.000 0.646 67 V HN 0.397 nan 8.190 nan 0.000 0.447 68 R N -0.254 120.282 120.500 0.060 0.000 2.091 68 R HA -0.218 4.122 4.340 0.001 0.000 0.238 68 R C 2.356 178.696 176.300 0.067 0.000 1.136 68 R CA 1.959 58.092 56.100 0.054 0.000 0.959 68 R CB -0.366 29.960 30.300 0.044 0.000 0.856 68 R HN 0.630 nan 8.270 nan 0.000 0.437 69 E N 0.582 120.821 120.200 0.065 0.000 2.058 69 E HA -0.188 4.162 4.350 0.001 0.000 0.194 69 E C 2.054 178.682 176.600 0.046 0.000 0.997 69 E CA 1.136 57.558 56.400 0.036 0.000 0.801 69 E CB -0.105 29.592 29.700 -0.006 0.000 0.746 69 E HN 0.286 nan 8.360 nan 0.000 0.450 70 L N 0.274 121.541 121.223 0.073 0.000 2.131 70 L HA -0.219 4.122 4.340 0.001 0.000 0.210 70 L C 2.575 179.550 176.870 0.176 0.000 1.092 70 L CA 0.553 55.480 54.840 0.145 0.000 0.759 70 L CB -0.401 41.745 42.059 0.144 0.000 0.903 70 L HN 0.336 nan 8.230 nan 0.000 0.435 71 C N 0.077 119.450 119.300 0.122 0.000 2.413 71 C HA -0.188 4.272 4.460 0.001 0.000 0.276 71 C C 2.466 177.513 174.990 0.094 0.000 1.236 71 C CA 0.828 59.905 59.018 0.099 0.000 1.735 71 C CB -0.771 27.012 27.740 0.071 0.000 2.031 71 C HN 0.563 nan 8.230 nan 0.000 0.474 72 D N 0.739 121.185 120.400 0.076 0.000 2.104 72 D HA -0.095 4.545 4.640 0.001 0.000 0.194 72 D C 1.881 178.227 176.300 0.077 0.000 0.994 72 D CA 1.198 55.230 54.000 0.055 0.000 0.830 72 D CB -0.458 40.363 40.800 0.036 0.000 0.959 72 D HN 0.464 nan 8.370 nan 0.000 0.452 73 I N 1.183 121.821 120.570 0.114 0.000 2.179 73 I HA -0.274 3.897 4.170 0.001 0.000 0.242 73 I C 2.487 178.768 176.117 0.273 0.000 1.088 73 I CA 1.202 62.595 61.300 0.155 0.000 1.357 73 I CB -0.239 37.775 38.000 0.023 0.000 1.051 73 I HN -0.072 nan 8.210 nan 0.000 0.409 74 A N 0.356 123.417 122.820 0.400 0.000 1.940 74 A HA -0.259 4.061 4.320 0.001 0.000 0.219 74 A C 1.936 179.663 177.584 0.237 0.000 1.176 74 A CA 2.211 54.506 52.037 0.430 0.000 0.631 74 A CB -0.641 18.524 19.000 0.276 0.000 0.814 74 A HN 0.360 nan 8.150 nan 0.000 0.446 75 D N -0.700 119.775 120.400 0.126 0.000 2.144 75 D HA -0.129 4.511 4.640 0.001 0.000 0.199 75 D C 1.904 178.215 176.300 0.019 0.000 0.984 75 D CA 1.551 55.581 54.000 0.050 0.000 0.834 75 D CB -0.176 40.632 40.800 0.013 0.000 0.955 75 D HN 0.621 nan 8.370 nan 0.000 0.465 76 K N -0.982 119.402 120.400 -0.027 0.000 2.103 76 K HA -0.092 4.228 4.320 0.001 0.000 0.204 76 K C 1.194 177.600 176.600 -0.324 0.000 1.052 76 K CA 0.985 57.132 56.287 -0.233 0.000 0.945 76 K CB 0.117 32.388 32.500 -0.381 0.000 0.722 76 K HN 0.197 nan 8.250 nan 0.000 0.443 77 Y N -1.155 119.184 120.300 0.066 0.000 2.430 77 Y HA 0.128 4.678 4.550 0.001 0.000 0.254 77 Y C 1.069 177.076 175.900 0.179 0.000 1.088 77 Y CA -0.006 58.139 58.100 0.075 0.000 1.267 77 Y CB 1.332 39.780 38.460 -0.020 0.000 1.204 77 Y HN 0.080 nan 8.280 nan 0.000 0.515 78 S N -1.708 114.233 115.700 0.401 0.000 2.941 78 S HA 0.177 4.647 4.470 0.001 0.000 0.251 78 S C -0.413 174.510 174.600 0.539 0.000 1.029 78 S CA -0.347 58.155 58.200 0.503 0.000 1.062 78 S CB -0.155 63.384 63.200 0.564 0.000 0.977 78 S HN 0.299 nan 8.310 nan 0.000 0.552 79 D N 1.349 121.957 120.400 0.347 0.000 3.012 79 D HA -0.177 4.463 4.640 0.001 0.000 0.222 79 D C 1.030 177.399 176.300 0.114 0.000 1.167 79 D CA 1.525 55.671 54.000 0.243 0.000 0.854 79 D CB -1.680 39.262 40.800 0.237 0.000 1.107 79 D HN 1.265 nan 8.370 nan 0.000 0.421 80 G N -0.928 107.908 108.800 0.061 0.000 2.132 80 G HA2 -0.317 3.644 3.960 0.001 0.000 0.234 80 G HA3 -0.317 3.644 3.960 0.001 0.000 0.234 80 G C -0.152 174.485 174.900 -0.439 0.000 0.989 80 G CA 0.337 45.315 45.100 -0.203 0.000 0.676 80 G HN 0.450 nan 8.290 nan 0.000 0.522 81 Y N -0.418 120.032 120.300 0.250 0.000 2.462 81 Y HA 0.774 5.325 4.550 0.001 0.000 0.346 81 Y C 0.592 176.670 175.900 0.297 0.000 0.976 81 Y CA -0.704 57.590 58.100 0.323 0.000 1.044 81 Y CB 1.891 40.616 38.460 0.443 0.000 1.230 81 Y HN 0.514 nan 8.280 nan 0.000 0.455 82 L N 0.454 121.884 121.223 0.346 0.000 2.801 82 L HA 0.875 5.216 4.340 0.001 0.000 0.264 82 L C -1.467 175.440 176.870 0.061 0.000 1.086 82 L CA -1.463 53.292 54.840 -0.142 0.000 0.920 82 L CB 2.864 44.547 42.059 -0.627 0.000 1.529 82 L HN 0.730 nan 8.230 nan 0.000 0.399 83 R N -1.169 119.192 120.500 -0.232 0.000 2.734 83 R HA 0.567 4.907 4.340 0.001 0.000 0.271 83 R C -2.040 174.183 176.300 -0.129 0.000 1.021 83 R CA -0.879 55.268 56.100 0.077 0.000 0.893 83 R CB 1.440 31.903 30.300 0.271 0.000 1.244 83 R HN 0.706 nan 8.270 nan 0.000 0.464 84 W N 1.285 122.593 121.300 0.014 0.000 2.509 84 W HA 0.346 5.006 4.660 0.001 0.000 0.351 84 W C 0.205 176.741 176.519 0.029 0.000 1.107 84 W CA -0.474 56.879 57.345 0.014 0.000 1.264 84 W CB 2.384 31.855 29.460 0.019 0.000 1.312 84 W HN 0.772 nan 8.180 nan 0.000 0.608 85 T N -1.955 112.735 114.554 0.226 0.000 2.897 85 T HA 0.124 4.475 4.350 0.001 0.000 0.278 85 T C 1.138 175.934 174.700 0.160 0.000 0.981 85 T CA -0.240 61.952 62.100 0.152 0.000 0.973 85 T CB 1.288 70.225 68.868 0.116 0.000 1.092 85 T HN 0.357 nan 8.240 nan 0.000 0.543 86 S N -0.584 115.185 115.700 0.115 0.000 2.603 86 S HA 0.036 4.507 4.470 0.001 0.000 0.229 86 S C 1.269 175.923 174.600 0.089 0.000 0.972 86 S CA -0.145 58.108 58.200 0.089 0.000 0.935 86 S CB -0.499 62.740 63.200 0.064 0.000 0.769 86 S HN 0.734 nan 8.310 nan 0.000 0.536 87 R N 0.971 121.544 120.500 0.122 0.000 2.543 87 R HA 0.296 4.637 4.340 0.001 0.000 0.323 87 R C -0.344 176.042 176.300 0.144 0.000 1.002 87 R CA -0.110 56.062 56.100 0.121 0.000 1.106 87 R CB 0.050 30.433 30.300 0.138 0.000 1.280 87 R HN 0.283 nan 8.270 nan 0.000 0.549 88 N N 0.898 119.703 118.700 0.175 0.000 2.818 88 N HA -0.152 4.588 4.740 0.001 0.000 0.250 88 N C -0.906 174.772 175.510 0.281 0.000 1.108 88 N CA 0.691 53.888 53.050 0.246 0.000 0.745 88 N CB -1.307 37.261 38.487 0.136 0.000 1.104 88 N HN 0.300 nan 8.380 nan 0.000 0.557 89 N N 0.409 119.243 118.700 0.223 0.000 2.463 89 N HA 0.416 5.156 4.740 0.001 0.000 0.270 89 N C -0.051 175.471 175.510 0.018 0.000 1.205 89 N CA -0.255 52.893 53.050 0.164 0.000 0.974 89 N CB 1.789 40.390 38.487 0.191 0.000 1.197 89 N HN 0.046 nan 8.380 nan 0.000 0.504 90 V N 0.343 120.197 119.914 -0.100 0.000 2.581 90 V HA 0.370 4.490 4.120 0.001 0.000 0.303 90 V C -0.621 175.333 176.094 -0.233 0.000 1.041 90 V CA -0.481 61.507 62.300 -0.521 0.000 0.907 90 V CB 1.355 32.748 31.823 -0.716 0.000 0.994 90 V HN 0.585 nan 8.190 nan 0.000 0.442 91 E N 4.914 124.840 120.200 -0.457 0.000 2.248 91 E HA 0.518 4.868 4.350 0.001 0.000 0.267 91 E C -1.801 174.362 176.600 -0.729 0.000 0.877 91 E CA -0.374 55.818 56.400 -0.346 0.000 0.759 91 E CB 2.488 32.008 29.700 -0.300 0.000 1.182 91 E HN 0.573 nan 8.360 nan 0.000 0.418 92 F N 1.106 120.804 119.950 -0.419 0.000 2.556 92 F HA 0.512 5.039 4.527 0.000 0.000 0.327 92 F C -0.455 175.046 175.800 -0.498 0.000 1.059 92 F CA -0.885 56.829 58.000 -0.476 0.000 0.953 92 F CB 1.017 39.966 39.000 -0.085 0.000 1.227 92 F HN 0.321 nan 8.300 nan 0.000 0.478 93 F N 1.604 121.738 119.950 0.307 0.000 2.427 93 F HA 0.636 5.163 4.527 0.001 0.000 0.348 93 F C -0.533 175.373 175.800 0.177 0.000 1.125 93 F CA -1.197 56.897 58.000 0.156 0.000 0.989 93 F CB 1.261 40.284 39.000 0.039 0.000 1.165 93 F HN -0.028 nan 8.300 nan 0.000 0.442 94 V N 2.345 122.451 119.914 0.321 0.000 2.448 94 V HA 0.286 4.406 4.120 0.001 0.000 0.295 94 V C 0.652 176.925 176.094 0.299 0.000 1.025 94 V CA -0.485 61.987 62.300 0.287 0.000 0.859 94 V CB 1.741 33.689 31.823 0.209 0.000 0.988 94 V HN 0.927 nan 8.190 nan 0.000 0.431 95 T N -0.660 114.045 114.554 0.251 0.000 3.009 95 T HA 0.026 4.376 4.350 0.001 0.000 0.258 95 T C 0.604 175.452 174.700 0.248 0.000 1.063 95 T CA 0.402 62.642 62.100 0.234 0.000 1.139 95 T CB 0.084 69.064 68.868 0.186 0.000 0.890 95 T HN 0.518 nan 8.240 nan 0.000 0.471 96 D N 2.342 122.854 120.400 0.187 0.000 2.411 96 D HA 0.173 4.813 4.640 0.001 0.000 0.225 96 D C 1.144 177.457 176.300 0.020 0.000 1.156 96 D CA -0.426 53.645 54.000 0.118 0.000 0.874 96 D CB 1.453 42.315 40.800 0.103 0.000 1.034 96 D HN 0.478 nan 8.370 nan 0.000 0.502 97 E N 1.744 121.913 120.200 -0.052 0.000 2.204 97 E HA -0.206 4.144 4.350 0.001 0.000 0.195 97 E C 1.355 177.824 176.600 -0.217 0.000 0.990 97 E CA 1.478 57.656 56.400 -0.371 0.000 0.821 97 E CB -0.343 29.074 29.700 -0.471 0.000 0.750 97 E HN 0.250 nan 8.360 nan 0.000 0.477 98 S N -0.576 115.074 115.700 -0.083 0.000 2.595 98 S HA -0.000 4.470 4.470 0.001 0.000 0.235 98 S C 1.371 175.954 174.600 -0.027 0.000 0.974 98 S CA 0.286 58.456 58.200 -0.049 0.000 0.942 98 S CB -0.074 63.119 63.200 -0.011 0.000 0.766 98 S HN 0.127 nan 8.310 nan 0.000 0.536 99 K N 0.589 120.979 120.400 -0.017 0.000 2.355 99 K HA 0.405 4.726 4.320 0.001 0.000 0.198 99 K C 1.543 178.117 176.600 -0.042 0.000 1.039 99 K CA -0.013 56.305 56.287 0.051 0.000 1.075 99 K CB -0.229 32.374 32.500 0.172 0.000 0.870 99 K HN 0.431 nan 8.250 nan 0.000 0.540 100 I N 1.594 122.093 120.570 -0.118 0.000 2.127 100 I HA -0.319 3.851 4.170 0.001 0.000 0.241 100 I C 1.521 177.542 176.117 -0.159 0.000 1.075 100 I CA 1.530 62.734 61.300 -0.160 0.000 1.334 100 I CB -0.149 37.713 38.000 -0.230 0.000 1.040 100 I HN 0.055 nan 8.210 nan 0.000 0.405 101 D N 0.603 120.927 120.400 -0.127 0.000 2.144 101 D HA -0.151 4.489 4.640 0.001 0.000 0.200 101 D C 1.798 178.028 176.300 -0.116 0.000 0.978 101 D CA 1.047 54.985 54.000 -0.103 0.000 0.833 101 D CB -0.392 40.364 40.800 -0.074 0.000 0.961 101 D HN 0.272 nan 8.370 nan 0.000 0.470 102 D N 0.269 120.605 120.400 -0.107 0.000 2.149 102 D HA -0.140 4.500 4.640 0.001 0.000 0.198 102 D C 2.163 178.228 176.300 -0.391 0.000 0.990 102 D CA 0.387 54.329 54.000 -0.097 0.000 0.839 102 D CB -0.288 40.575 40.800 0.105 0.000 0.948 102 D HN 0.184 nan 8.370 nan 0.000 0.460 103 L N 0.713 121.514 121.223 -0.704 0.000 1.994 103 L HA -0.102 4.238 4.340 0.001 0.000 0.208 103 L C 2.196 178.770 176.870 -0.492 0.000 1.071 103 L CA 1.418 55.619 54.840 -1.065 0.000 0.745 103 L CB -0.557 40.973 42.059 -0.882 0.000 0.892 103 L HN -0.041 nan 8.230 nan 0.000 0.431 104 I N 0.220 120.697 120.570 -0.156 0.000 2.163 104 I HA -0.323 3.847 4.170 0.001 0.000 0.243 104 I C 2.165 178.284 176.117 0.003 0.000 1.085 104 I CA 1.451 62.825 61.300 0.122 0.000 1.347 104 I CB -0.633 37.419 38.000 0.086 0.000 1.044 104 I HN 0.430 nan 8.210 nan 0.000 0.408 105 N N 0.485 119.143 118.700 -0.070 0.000 2.188 105 N HA -0.221 4.520 4.740 0.001 0.000 0.184 105 N C 1.806 177.260 175.510 -0.092 0.000 1.018 105 N CA 1.287 54.304 53.050 -0.055 0.000 0.858 105 N CB -0.224 38.237 38.487 -0.044 0.000 0.989 105 N HN 0.470 nan 8.380 nan 0.000 0.426 106 E N 0.739 120.843 120.200 -0.161 0.000 2.072 106 E HA -0.080 4.270 4.350 0.001 0.000 0.191 106 E C 1.873 178.345 176.600 -0.215 0.000 0.985 106 E CA 0.596 56.909 56.400 -0.145 0.000 0.801 106 E CB 0.216 29.863 29.700 -0.089 0.000 0.750 106 E HN -0.018 nan 8.360 nan 0.000 0.452 107 V N 0.883 120.574 119.914 -0.371 0.000 2.255 107 V HA -0.289 3.831 4.120 0.001 0.000 0.247 107 V C 2.413 178.352 176.094 -0.259 0.000 1.051 107 V CA 1.979 63.989 62.300 -0.484 0.000 1.018 107 V CB -0.662 30.510 31.823 -1.085 0.000 0.641 107 V HN 0.271 nan 8.190 nan 0.000 0.445 108 Q N -0.159 119.571 119.800 -0.117 0.000 2.045 108 Q HA -0.223 4.118 4.340 0.001 0.000 0.206 108 Q C 2.366 178.351 176.000 -0.025 0.000 0.991 108 Q CA 2.069 57.882 55.803 0.015 0.000 0.851 108 Q CB -0.519 28.256 28.738 0.061 0.000 0.911 108 Q HN 0.614 nan 8.270 nan 0.000 0.418 109 E N -0.123 120.046 120.200 -0.051 0.000 2.072 109 E HA -0.137 4.213 4.350 0.001 0.000 0.191 109 E C 1.937 178.496 176.600 -0.068 0.000 0.985 109 E CA 0.953 57.326 56.400 -0.046 0.000 0.801 109 E CB 0.118 29.794 29.700 -0.039 0.000 0.750 109 E HN 0.269 nan 8.360 nan 0.000 0.452 110 R N -0.250 120.185 120.500 -0.108 0.000 2.100 110 R HA -0.042 4.299 4.340 0.001 0.000 0.220 110 R C 2.266 178.470 176.300 -0.159 0.000 1.091 110 R CA 1.331 57.363 56.100 -0.114 0.000 0.986 110 R CB 0.231 30.464 30.300 -0.112 0.000 0.888 110 R HN 0.159 nan 8.270 nan 0.000 0.444 111 V N -4.382 115.375 119.914 -0.263 0.000 3.432 111 V HA 0.464 4.584 4.120 0.001 0.000 0.298 111 V C 0.855 176.753 176.094 -0.325 0.000 1.464 111 V CA 0.336 62.384 62.300 -0.421 0.000 1.046 111 V CB 0.609 31.928 31.823 -0.839 0.000 0.887 111 V HN 0.371 nan 8.190 nan 0.000 0.441 112 G N 0.738 109.475 108.800 -0.105 0.000 2.160 112 G HA2 -0.254 3.706 3.960 0.001 0.000 0.251 112 G HA3 -0.254 3.706 3.960 0.001 0.000 0.251 112 G C -0.390 174.724 174.900 0.356 0.000 1.008 112 G CA 0.453 45.612 45.100 0.099 0.000 0.724 112 G HN 0.467 nan 8.290 nan 0.000 0.514 113 F N 1.566 121.552 119.950 0.060 0.000 2.411 113 F HA 0.472 4.999 4.527 0.001 0.000 0.350 113 F C -1.361 174.594 175.800 0.257 0.000 1.114 113 F CA -3.596 54.482 58.000 0.130 0.000 1.135 113 F CB 1.378 40.444 39.000 0.111 0.000 1.120 113 F HN -0.061 nan 8.300 nan 0.000 0.495 114 P HA 0.102 nan 4.420 nan 0.000 0.284 114 P C -0.418 177.213 177.300 0.550 0.000 1.253 114 P CA -0.392 62.984 63.100 0.460 0.000 0.800 114 P CB 1.586 33.495 31.700 0.349 0.000 0.961 115 C N 3.221 122.743 119.300 0.371 0.000 2.632 115 C HA 0.647 5.107 4.460 0.001 0.000 0.415 115 C C 1.118 176.060 174.990 -0.081 0.000 1.332 115 C CA 1.856 60.809 59.018 -0.108 0.000 1.874 115 C CB -1.773 25.825 27.740 -0.238 0.000 2.596 115 C HN 0.900 nan 8.230 nan 0.000 0.590 116 G N 2.581 111.232 108.800 -0.249 0.000 2.491 116 G HA2 0.469 4.429 3.960 0.001 0.000 0.183 116 G HA3 0.469 4.429 3.960 0.001 0.000 0.183 116 G C 0.449 174.861 174.900 -0.814 0.000 1.221 116 G CA 0.498 45.285 45.100 -0.521 0.000 0.996 116 G HN 2.068 nan 8.290 nan 0.000 0.474 117 G N -1.035 106.858 108.800 -1.510 0.000 2.153 117 G HA2 0.135 4.095 3.960 0.001 0.000 0.252 117 G HA3 0.135 4.095 3.960 0.001 0.000 0.252 117 G C 0.688 175.468 174.900 -0.200 0.000 0.994 117 G CA 1.845 46.374 45.100 -0.951 0.000 0.698 117 G HN 2.259 nan 8.290 nan 0.000 0.521 118 T N -2.524 111.947 114.554 -0.138 0.000 2.910 118 T HA 0.787 5.138 4.350 0.001 0.000 0.279 118 T C -0.083 174.708 174.700 0.151 0.000 0.989 118 T CA -0.143 61.915 62.100 -0.069 0.000 0.968 118 T CB 2.068 70.872 68.868 -0.107 0.000 1.135 118 T HN 1.568 nan 8.240 nan 0.000 0.562 119 W N -0.869 120.281 121.300 -0.251 0.000 3.025 119 W HA 0.708 5.368 4.660 0.000 0.000 0.343 119 W C -2.206 173.930 176.519 -0.638 0.000 1.246 119 W CA -0.889 56.089 57.345 -0.612 0.000 1.178 119 W CB 0.944 30.246 29.460 -0.264 0.000 1.463 119 W HN 0.634 nan 8.180 nan 0.000 0.578 120 D N 0.561 120.556 120.400 -0.675 0.000 2.358 120 D HA 0.427 5.067 4.640 0.001 0.000 0.253 120 D C 0.715 176.777 176.300 -0.396 0.000 1.288 120 D CA -0.097 53.639 54.000 -0.439 0.000 0.950 120 D CB 1.631 42.231 40.800 -0.332 0.000 1.197 120 D HN 0.678 nan 8.370 nan 0.000 0.550 121 A N 2.602 125.333 122.820 -0.147 0.000 2.070 121 A HA -0.067 4.253 4.320 0.001 0.000 0.220 121 A C 1.952 179.618 177.584 0.136 0.000 1.159 121 A CA 1.229 53.322 52.037 0.095 0.000 0.656 121 A CB -0.160 18.980 19.000 0.232 0.000 0.800 121 A HN 0.458 nan 8.150 nan 0.000 0.453 122 V N 0.200 120.128 119.914 0.023 0.000 2.229 122 V HA -0.235 3.885 4.120 0.001 0.000 0.243 122 V C 2.394 178.504 176.094 0.026 0.000 1.042 122 V CA 2.209 64.518 62.300 0.015 0.000 1.000 122 V CB -0.585 31.210 31.823 -0.047 0.000 0.637 122 V HN 0.496 nan 8.190 nan 0.000 0.446 123 K N -0.164 120.222 120.400 -0.024 0.000 2.288 123 K HA 0.046 4.366 4.320 0.001 0.000 0.201 123 K C 1.369 177.953 176.600 -0.027 0.000 1.048 123 K CA 0.886 57.158 56.287 -0.024 0.000 0.956 123 K CB -0.165 32.311 32.500 -0.040 0.000 0.746 123 K HN 0.663 nan 8.250 nan 0.000 0.461 124 G N 2.211 110.988 108.800 -0.037 0.000 2.171 124 G HA2 -0.231 3.729 3.960 0.001 0.000 0.238 124 G HA3 -0.231 3.729 3.960 0.001 0.000 0.238 124 G C -0.607 174.264 174.900 -0.048 0.000 1.039 124 G CA -0.040 45.025 45.100 -0.057 0.000 0.759 124 G HN 0.352 nan 8.290 nan 0.000 0.501 125 E N -0.905 119.170 120.200 -0.209 0.000 2.234 125 E HA 0.664 5.014 4.350 0.001 0.000 0.266 125 E C -1.151 175.268 176.600 -0.301 0.000 0.877 125 E CA -0.811 55.537 56.400 -0.086 0.000 0.758 125 E CB 1.535 31.222 29.700 -0.022 0.000 1.170 125 E HN 0.267 nan 8.360 nan 0.000 0.415 126 Y N 0.119 120.424 120.300 0.009 0.000 2.406 126 Y HA 0.502 5.052 4.550 0.000 0.000 0.340 126 Y C 0.586 176.577 175.900 0.151 0.000 0.975 126 Y CA -0.880 57.249 58.100 0.047 0.000 1.056 126 Y CB 2.276 40.773 38.460 0.063 0.000 1.210 126 Y HN 0.609 nan 8.280 nan 0.000 0.448 127 G N 1.859 110.876 108.800 0.361 0.000 2.476 127 G HA2 0.444 4.404 3.960 0.001 0.000 0.286 127 G HA3 0.444 4.404 3.960 0.001 0.000 0.286 127 G C -1.382 173.665 174.900 0.245 0.000 1.177 127 G CA -0.590 44.701 45.100 0.317 0.000 0.870 127 G HN 0.540 nan 8.290 nan 0.000 0.528 128 L N 1.199 122.552 121.223 0.216 0.000 2.290 128 L HA 0.501 4.841 4.340 0.001 0.000 0.284 128 L C 0.854 177.868 176.870 0.240 0.000 1.078 128 L CA 0.075 55.029 54.840 0.190 0.000 0.815 128 L CB 1.228 43.423 42.059 0.225 0.000 1.162 128 L HN 0.521 nan 8.230 nan 0.000 0.435 129 S N 3.450 119.278 115.700 0.213 0.000 2.590 129 S HA 0.385 4.855 4.470 0.001 0.000 0.282 129 S C 0.275 175.120 174.600 0.407 0.000 1.136 129 S CA -0.682 57.718 58.200 0.334 0.000 1.030 129 S CB 0.587 63.954 63.200 0.279 0.000 1.195 129 S HN 0.802 nan 8.310 nan 0.000 0.506 130 N N 0.733 119.669 118.700 0.395 0.000 2.381 130 N HA 0.162 4.903 4.740 0.001 0.000 0.241 130 N C -0.724 174.856 175.510 0.117 0.000 1.279 130 N CA 0.324 53.494 53.050 0.200 0.000 0.896 130 N CB -0.076 38.519 38.487 0.181 0.000 1.118 130 N HN 0.490 nan 8.380 nan 0.000 0.438 131 I N 2.179 122.790 120.570 0.068 0.000 2.304 131 I HA 0.102 4.272 4.170 0.001 0.000 0.291 131 I C 0.214 176.433 176.117 0.170 0.000 1.018 131 I CA -1.075 60.257 61.300 0.054 0.000 1.260 131 I CB 0.999 38.973 38.000 -0.043 0.000 1.390 131 I HN 0.198 nan 8.210 nan 0.000 0.475 132 V N 5.141 125.124 119.914 0.115 0.000 2.521 132 V HA 0.325 4.445 4.120 0.001 0.000 0.286 132 V C 0.016 176.197 176.094 0.144 0.000 1.034 132 V CA 0.145 62.510 62.300 0.108 0.000 1.045 132 V CB 0.097 31.936 31.823 0.027 0.000 0.974 132 V HN 0.862 nan 8.190 nan 0.000 0.480 133 H N 2.149 121.191 119.070 -0.046 0.000 2.966 133 H HA 0.758 5.314 4.556 0.001 0.000 0.330 133 H C -0.196 175.103 175.328 -0.048 0.000 1.292 133 H CA -0.130 55.880 56.048 -0.065 0.000 1.127 133 H CB 1.355 31.061 29.762 -0.093 0.000 1.863 133 H HN 0.710 nan 8.280 nan 0.000 0.543 134 T N -2.003 112.550 114.554 -0.002 0.000 2.769 134 T HA 0.183 4.533 4.350 0.001 0.000 0.258 134 T C 0.822 175.516 174.700 -0.011 0.000 1.008 134 T CA -0.583 61.494 62.100 -0.039 0.000 1.021 134 T CB 0.931 69.799 68.868 -0.000 0.000 1.788 134 T HN 0.461 nan 8.240 nan 0.000 0.577 135 Q N 0.012 119.832 119.800 0.033 0.000 2.339 135 Q HA 0.250 4.590 4.340 0.001 0.000 0.205 135 Q C 1.645 177.697 176.000 0.087 0.000 0.925 135 Q CA 1.040 56.891 55.803 0.079 0.000 0.898 135 Q CB -0.670 28.156 28.738 0.146 0.000 1.013 135 Q HN 1.032 nan 8.270 nan 0.000 0.504 136 G N 1.122 109.947 108.800 0.040 0.000 2.627 136 G HA2 -0.305 3.656 3.960 0.001 0.000 0.312 136 G HA3 -0.305 3.656 3.960 0.001 0.000 0.312 136 G C 0.395 175.391 174.900 0.161 0.000 1.299 136 G CA 0.443 45.522 45.100 -0.035 0.000 0.989 136 G HN 0.403 nan 8.290 nan 0.000 0.547 137 W N 0.436 121.814 121.300 0.130 0.000 2.800 137 W HA 0.304 4.965 4.660 0.001 0.000 0.249 137 W C 2.602 179.195 176.519 0.123 0.000 1.294 137 W CA 0.339 57.761 57.345 0.129 0.000 1.402 137 W CB -1.032 28.510 29.460 0.137 0.000 1.126 137 W HN 0.382 nan 8.180 nan 0.000 0.652 138 I N -0.474 120.288 120.570 0.319 0.000 2.286 138 I HA -0.290 3.880 4.170 0.001 0.000 0.248 138 I C 1.945 178.239 176.117 0.294 0.000 1.115 138 I CA 1.885 63.340 61.300 0.258 0.000 1.392 138 I CB -0.280 37.836 38.000 0.194 0.000 1.065 138 I HN 0.019 nan 8.210 nan 0.000 0.418 139 H N -2.251 116.912 119.070 0.156 0.000 3.935 139 H HA 0.257 4.813 4.556 0.001 0.000 0.264 139 H C 0.084 175.509 175.328 0.162 0.000 1.148 139 H CA -0.562 55.564 56.048 0.130 0.000 1.177 139 H CB 0.504 30.320 29.762 0.089 0.000 1.511 139 H HN 0.186 nan 8.280 nan 0.000 0.745 140 C N 2.357 121.784 119.300 0.212 0.000 2.405 140 C HA 0.214 4.674 4.460 0.001 0.000 0.365 140 C C 1.826 176.988 174.990 0.287 0.000 1.233 140 C CA -0.094 59.069 59.018 0.241 0.000 2.230 140 C CB 0.296 28.181 27.740 0.241 0.000 2.443 140 C HN 0.762 nan 8.230 nan 0.000 0.556 141 H N 1.757 120.902 119.070 0.125 0.000 2.563 141 H HA 0.070 4.626 4.556 0.001 0.000 0.264 141 H C 1.165 176.695 175.328 0.337 0.000 0.957 141 H CA 1.237 57.375 56.048 0.151 0.000 1.173 141 H CB -0.637 29.174 29.762 0.082 0.000 1.420 141 H HN 0.664 nan 8.280 nan 0.000 0.551 142 T N -1.044 113.554 114.554 0.073 0.000 3.215 142 T HA 0.297 4.648 4.350 0.001 0.000 0.271 142 T C -2.512 172.484 174.700 0.495 0.000 1.012 142 T CA -1.362 60.986 62.100 0.413 0.000 0.899 142 T CB 0.207 69.161 68.868 0.144 0.000 1.089 142 T HN 0.162 nan 8.240 nan 0.000 0.552 143 P HA 0.426 nan 4.420 nan 0.000 0.275 143 P C 0.643 178.210 177.300 0.445 0.000 1.227 143 P CA -0.218 63.096 63.100 0.356 0.000 0.781 143 P CB 1.447 33.339 31.700 0.319 0.000 0.906 144 A N 4.131 127.024 122.820 0.122 0.000 2.095 144 A HA 0.205 4.525 4.320 0.001 0.000 0.212 144 A C 1.235 178.916 177.584 0.162 0.000 1.162 144 A CA 0.605 52.657 52.037 0.025 0.000 0.753 144 A CB -0.540 18.211 19.000 -0.416 0.000 0.840 144 A HN 0.697 nan 8.150 nan 0.000 0.468 145 I N -4.146 116.425 120.570 0.002 0.000 3.174 145 I HA 0.630 4.801 4.170 0.001 0.000 0.313 145 I C -1.251 174.442 176.117 -0.708 0.000 1.155 145 I CA -1.094 60.080 61.300 -0.210 0.000 0.977 145 I CB 1.635 39.501 38.000 -0.223 0.000 1.248 145 I HN -0.090 nan 8.210 nan 0.000 0.453 146 D N 1.436 121.147 120.400 -1.147 0.000 2.329 146 D HA 0.623 5.263 4.640 0.001 0.000 0.246 146 D C 0.465 176.357 176.300 -0.680 0.000 1.111 146 D CA 0.252 53.570 54.000 -1.136 0.000 0.941 146 D CB 2.093 42.239 40.800 -1.089 0.000 1.169 146 D HN 0.719 nan 8.370 nan 0.000 0.441 147 A N 1.184 123.756 122.820 -0.413 0.000 1.938 147 A HA 0.050 4.370 4.320 0.001 0.000 0.207 147 A C 2.053 179.464 177.584 -0.289 0.000 1.292 147 A CA 0.463 52.340 52.037 -0.266 0.000 0.700 147 A CB -0.424 18.553 19.000 -0.038 0.000 0.947 147 A HN 0.497 nan 8.150 nan 0.000 0.476 148 S N 0.193 115.800 115.700 -0.155 0.000 2.383 148 S HA -0.030 4.440 4.470 0.001 0.000 0.227 148 S C 2.008 176.491 174.600 -0.195 0.000 1.026 148 S CA 1.152 59.274 58.200 -0.130 0.000 0.981 148 S CB -0.486 62.732 63.200 0.030 0.000 0.818 148 S HN 0.721 nan 8.310 nan 0.000 0.472 149 G N 1.664 110.337 108.800 -0.212 0.000 2.418 149 G HA2 -0.125 3.835 3.960 0.001 0.000 0.217 149 G HA3 -0.125 3.835 3.960 0.001 0.000 0.217 149 G C 1.334 175.993 174.900 -0.402 0.000 1.158 149 G CA 0.612 45.623 45.100 -0.149 0.000 0.771 149 G HN 0.479 nan 8.290 nan 0.000 0.545 150 I N 0.282 120.344 120.570 -0.848 0.000 2.202 150 I HA -0.143 4.027 4.170 0.001 0.000 0.242 150 I C 2.795 178.678 176.117 -0.390 0.000 1.091 150 I CA 0.423 61.272 61.300 -0.751 0.000 1.368 150 I CB -0.355 37.079 38.000 -0.942 0.000 1.058 150 I HN 0.012 nan 8.210 nan 0.000 0.410 151 V N 1.282 120.952 119.914 -0.406 0.000 2.282 151 V HA -0.342 3.778 4.120 0.001 0.000 0.249 151 V C 2.586 178.543 176.094 -0.228 0.000 1.057 151 V CA 2.221 64.306 62.300 -0.358 0.000 1.032 151 V CB -0.723 30.722 31.823 -0.630 0.000 0.645 151 V HN 0.392 nan 8.190 nan 0.000 0.447 152 K N 1.284 121.570 120.400 -0.190 0.000 2.020 152 K HA -0.176 4.145 4.320 0.001 0.000 0.212 152 K C 2.072 178.652 176.600 -0.034 0.000 1.050 152 K CA 2.214 58.450 56.287 -0.086 0.000 0.929 152 K CB -1.061 31.416 32.500 -0.039 0.000 0.714 152 K HN 0.374 nan 8.250 nan 0.000 0.443 153 A N 0.092 122.902 122.820 -0.016 0.000 1.908 153 A HA -0.128 4.192 4.320 0.001 0.000 0.218 153 A C 2.430 180.025 177.584 0.018 0.000 1.181 153 A CA 2.095 54.154 52.037 0.037 0.000 0.627 153 A CB -0.817 18.254 19.000 0.118 0.000 0.818 153 A HN 0.160 nan 8.150 nan 0.000 0.445 154 V N -0.401 119.496 119.914 -0.028 0.000 2.379 154 V HA -0.220 3.900 4.120 0.001 0.000 0.245 154 V C 2.624 178.736 176.094 0.030 0.000 1.044 154 V CA 1.843 64.138 62.300 -0.008 0.000 1.036 154 V CB -0.584 31.208 31.823 -0.052 0.000 0.664 154 V HN 0.481 nan 8.190 nan 0.000 0.453 155 M N -0.417 119.186 119.600 0.006 0.000 2.229 155 M HA -0.123 4.358 4.480 0.001 0.000 0.264 155 M C 1.899 178.277 176.300 0.130 0.000 1.063 155 M CA 1.364 56.695 55.300 0.051 0.000 1.114 155 M CB -1.391 31.198 32.600 -0.020 0.000 1.387 155 M HN 0.315 nan 8.290 nan 0.000 0.420 156 D N 0.375 120.824 120.400 0.082 0.000 2.149 156 D HA -0.152 4.488 4.640 0.001 0.000 0.198 156 D C 2.010 178.370 176.300 0.099 0.000 0.990 156 D CA 1.046 55.088 54.000 0.070 0.000 0.839 156 D CB 0.004 40.817 40.800 0.022 0.000 0.948 156 D HN 0.334 nan 8.370 nan 0.000 0.460 157 E N -0.278 119.982 120.200 0.100 0.000 2.158 157 E HA 0.038 4.388 4.350 0.001 0.000 0.191 157 E C 1.758 178.459 176.600 0.169 0.000 0.982 157 E CA 0.258 56.723 56.400 0.108 0.000 0.823 157 E CB 0.270 30.022 29.700 0.087 0.000 0.766 157 E HN 0.352 nan 8.360 nan 0.000 0.468 158 L N 0.128 121.482 121.223 0.218 0.000 2.769 158 L HA 0.130 4.470 4.340 0.001 0.000 0.240 158 L C 1.725 178.791 176.870 0.327 0.000 1.163 158 L CA -0.264 54.787 54.840 0.352 0.000 0.962 158 L CB -0.168 42.085 42.059 0.323 0.000 1.258 158 L HN 0.022 nan 8.230 nan 0.000 0.513 159 Y N 2.480 122.849 120.300 0.116 0.000 2.102 159 Y HA -0.393 4.158 4.550 0.001 0.000 0.280 159 Y C 2.530 178.490 175.900 0.100 0.000 1.178 159 Y CA 2.518 60.676 58.100 0.097 0.000 1.146 159 Y CB 0.038 38.523 38.460 0.041 0.000 0.968 159 Y HN 0.470 nan 8.280 nan 0.000 0.504 160 E N -1.645 118.600 120.200 0.074 0.000 2.267 160 E HA -0.282 4.068 4.350 0.001 0.000 0.197 160 E C 1.613 178.106 176.600 -0.178 0.000 0.998 160 E CA 1.708 58.044 56.400 -0.106 0.000 0.830 160 E CB -0.973 28.586 29.700 -0.235 0.000 0.751 160 E HN 0.710 nan 8.360 nan 0.000 0.491 161 Y N -0.829 119.513 120.300 0.070 0.000 2.516 161 Y HA 0.002 4.553 4.550 0.000 0.000 0.291 161 Y C 1.816 177.767 175.900 0.086 0.000 1.131 161 Y CA 0.570 58.719 58.100 0.082 0.000 1.281 161 Y CB -0.028 38.498 38.460 0.108 0.000 1.013 161 Y HN 0.099 nan 8.280 nan 0.000 0.554 162 F N 0.667 120.626 119.950 0.015 0.000 2.270 162 F HA -0.113 4.414 4.527 0.001 0.000 0.295 162 F C 2.383 178.115 175.800 -0.113 0.000 1.087 162 F CA 1.560 59.527 58.000 -0.055 0.000 1.365 162 F CB -0.269 38.622 39.000 -0.182 0.000 1.056 162 F HN -0.031 nan 8.300 nan 0.000 0.506 163 T N -2.696 111.800 114.554 -0.096 0.000 3.129 163 T HA 0.116 4.467 4.350 0.001 0.000 0.251 163 T C 0.169 174.758 174.700 -0.184 0.000 1.117 163 T CA 0.095 62.105 62.100 -0.150 0.000 1.034 163 T CB -0.040 68.759 68.868 -0.115 0.000 0.968 163 T HN 0.127 nan 8.240 nan 0.000 0.526 164 D N -0.071 120.240 120.400 -0.148 0.000 2.610 164 D HA 0.284 4.924 4.640 0.001 0.000 0.271 164 D C -1.431 174.847 176.300 -0.038 0.000 1.174 164 D CA -0.865 53.038 54.000 -0.161 0.000 0.949 164 D CB 1.473 42.220 40.800 -0.090 0.000 1.430 164 D HN 0.306 nan 8.370 nan 0.000 0.467 165 H N 1.078 120.143 119.070 -0.009 0.000 2.482 165 H HA 0.309 4.865 4.556 0.001 0.000 0.231 165 H C 0.257 175.624 175.328 0.065 0.000 1.612 165 H CA -0.153 55.915 56.048 0.032 0.000 1.279 165 H CB 0.761 30.517 29.762 -0.010 0.000 1.562 165 H HN -0.008 nan 8.280 nan 0.000 0.553 166 K N 1.330 121.870 120.400 0.233 0.000 2.358 166 K HA 0.190 4.511 4.320 0.001 0.000 0.197 166 K C -0.055 176.642 176.600 0.162 0.000 1.025 166 K CA 0.140 56.536 56.287 0.181 0.000 1.104 166 K CB 1.000 33.616 32.500 0.193 0.000 0.855 166 K HN 0.352 nan 8.250 nan 0.000 0.531 167 L N 1.585 122.913 121.223 0.176 0.000 2.334 167 L HA 0.268 4.608 4.340 0.001 0.000 0.272 167 L C -1.701 175.188 176.870 0.031 0.000 1.020 167 L CA -2.138 52.719 54.840 0.028 0.000 0.812 167 L CB 1.343 43.457 42.059 0.092 0.000 1.264 167 L HN -0.179 nan 8.230 nan 0.000 0.439 168 P HA 0.087 nan 4.420 nan 0.000 0.236 168 P C -0.231 177.008 177.300 -0.101 0.000 1.177 168 P CA 0.544 63.562 63.100 -0.136 0.000 0.773 168 P CB 0.660 32.168 31.700 -0.321 0.000 0.878 169 A N -1.066 121.618 122.820 -0.226 0.000 2.581 169 A HA 0.607 4.928 4.320 0.001 0.000 0.290 169 A C -0.811 176.299 177.584 -0.791 0.000 1.119 169 A CA -0.860 50.715 52.037 -0.770 0.000 0.670 169 A CB 0.335 19.224 19.000 -0.185 0.000 1.280 169 A HN 0.024 nan 8.150 nan 0.000 0.425 170 M N 0.585 119.545 119.600 -1.066 0.000 2.248 170 M HA 0.417 4.897 4.480 0.001 0.000 0.345 170 M C -0.681 175.378 176.300 -0.402 0.000 1.243 170 M CA 0.435 55.357 55.300 -0.630 0.000 1.090 170 M CB 0.097 32.339 32.600 -0.598 0.000 1.683 170 M HN 0.867 nan 8.290 nan 0.000 0.450 171 C N 6.825 125.933 119.300 -0.319 0.000 2.442 171 C HA 0.627 5.087 4.460 0.001 0.000 0.335 171 C C -0.938 173.892 174.990 -0.268 0.000 1.134 171 C CA -0.804 57.984 59.018 -0.384 0.000 1.344 171 C CB 0.787 28.278 27.740 -0.416 0.000 1.956 171 C HN 0.929 nan 8.230 nan 0.000 0.438 172 R N 5.273 125.611 120.500 -0.271 0.000 2.346 172 R HA 0.665 5.005 4.340 0.001 0.000 0.311 172 R C -0.710 175.501 176.300 -0.150 0.000 0.983 172 R CA -0.504 55.485 56.100 -0.185 0.000 0.880 172 R CB 1.000 31.190 30.300 -0.183 0.000 1.100 172 R HN 0.750 nan 8.270 nan 0.000 0.453 173 I N 1.258 121.772 120.570 -0.093 0.000 2.433 173 I HA 0.360 4.530 4.170 0.001 0.000 0.292 173 I C -0.094 175.989 176.117 -0.055 0.000 1.001 173 I CA -0.438 60.815 61.300 -0.080 0.000 1.119 173 I CB 2.085 40.048 38.000 -0.061 0.000 1.289 173 I HN 0.416 nan 8.210 nan 0.000 0.438 174 S N 6.216 121.880 115.700 -0.060 0.000 2.599 174 S HA 0.749 5.219 4.470 0.001 0.000 0.287 174 S C -0.949 173.621 174.600 -0.049 0.000 1.105 174 S CA -0.716 57.460 58.200 -0.039 0.000 0.899 174 S CB 2.691 65.864 63.200 -0.044 0.000 1.100 174 S HN 0.520 nan 8.310 nan 0.000 0.482 175 L N 1.407 122.612 121.223 -0.031 0.000 2.431 175 L HA 0.879 5.220 4.340 0.001 0.000 0.266 175 L C -1.252 175.599 176.870 -0.031 0.000 0.978 175 L CA -0.486 54.319 54.840 -0.058 0.000 0.822 175 L CB 1.567 43.564 42.059 -0.102 0.000 1.310 175 L HN 0.858 nan 8.230 nan 0.000 0.409 176 A N 2.611 125.401 122.820 -0.051 0.000 2.355 176 A HA 0.492 4.812 4.320 0.001 0.000 0.317 176 A C 0.474 178.019 177.584 -0.065 0.000 1.094 176 A CA -0.419 51.597 52.037 -0.036 0.000 0.764 176 A CB 1.064 20.052 19.000 -0.020 0.000 1.230 176 A HN 1.036 nan 8.150 nan 0.000 0.448 177 C N 0.090 119.357 119.300 -0.055 0.000 2.626 177 C HA 0.465 4.926 4.460 0.001 0.000 0.266 177 C C 0.955 175.915 174.990 -0.050 0.000 1.317 177 C CA -0.364 58.605 59.018 -0.082 0.000 1.716 177 C CB -2.650 25.035 27.740 -0.092 0.000 1.819 177 C HN 1.192 nan 8.230 nan 0.000 0.578 178 C N -2.034 117.248 119.300 -0.031 0.000 3.314 178 C HA 0.860 5.320 4.460 0.001 0.000 0.344 178 C C 1.510 176.483 174.990 -0.029 0.000 1.461 178 C CA -0.010 58.986 59.018 -0.037 0.000 1.249 178 C CB 0.992 28.744 27.740 0.020 0.000 1.632 178 C HN 0.437 nan 8.230 nan 0.000 0.452 179 A N 0.636 123.440 122.820 -0.026 0.000 2.216 179 A HA 0.026 4.347 4.320 0.001 0.000 0.214 179 A C 1.574 179.143 177.584 -0.024 0.000 1.160 179 A CA 1.353 53.372 52.037 -0.031 0.000 0.725 179 A CB -0.853 18.129 19.000 -0.031 0.000 0.784 179 A HN 0.845 nan 8.150 nan 0.000 0.472 180 N N -0.441 118.260 118.700 0.001 0.000 2.272 180 N HA -0.148 4.593 4.740 0.001 0.000 0.185 180 N C 0.529 176.036 175.510 -0.004 0.000 1.014 180 N CA 1.085 54.137 53.050 0.003 0.000 0.870 180 N CB -0.488 38.016 38.487 0.029 0.000 0.975 180 N HN 0.558 nan 8.380 nan 0.000 0.433 181 M N -0.198 119.403 119.600 0.001 0.000 2.249 181 M HA -0.217 4.263 4.480 0.001 0.000 0.198 181 M C -0.751 175.578 176.300 0.048 0.000 0.394 181 M CA -0.004 55.308 55.300 0.021 0.000 0.427 181 M CB -1.661 30.952 32.600 0.021 0.000 1.307 181 M HN 0.056 nan 8.290 nan 0.000 0.924 182 C N 1.247 120.567 119.300 0.034 0.000 2.538 182 C HA 0.445 4.905 4.460 0.001 0.000 0.408 182 C C 1.575 176.584 174.990 0.032 0.000 1.421 182 C CA 0.859 59.898 59.018 0.035 0.000 1.642 182 C CB -0.987 26.768 27.740 0.026 0.000 2.553 182 C HN 1.042 nan 8.230 nan 0.000 0.604 183 G N 2.611 111.433 108.800 0.037 0.000 2.443 183 G HA2 0.244 4.205 3.960 0.001 0.000 0.209 183 G HA3 0.244 4.205 3.960 0.001 0.000 0.209 183 G C 0.079 174.982 174.900 0.006 0.000 1.176 183 G CA -0.056 45.050 45.100 0.010 0.000 1.074 183 G HN 1.550 nan 8.290 nan 0.000 0.577 184 A N -0.080 122.718 122.820 -0.037 0.000 2.630 184 A HA 0.643 4.963 4.320 0.001 0.000 0.290 184 A C 2.047 179.561 177.584 -0.117 0.000 1.267 184 A CA 1.401 53.367 52.037 -0.118 0.000 0.950 184 A CB -0.368 18.562 19.000 -0.116 0.000 1.144 184 A HN 2.108 nan 8.150 nan 0.000 0.527 185 V N -1.347 118.549 119.914 -0.030 0.000 2.407 185 V HA -0.287 3.834 4.120 0.001 0.000 0.248 185 V C 2.299 178.389 176.094 -0.008 0.000 1.055 185 V CA 2.146 64.434 62.300 -0.019 0.000 1.049 185 V CB -1.587 30.239 31.823 0.004 0.000 0.662 185 V HN 0.867 nan 8.190 nan 0.000 0.455 186 H N 1.572 120.615 119.070 -0.045 0.000 2.545 186 H HA 0.290 4.846 4.556 0.001 0.000 0.282 186 H C 1.024 176.330 175.328 -0.036 0.000 1.020 186 H CA 1.177 57.198 56.048 -0.044 0.000 1.243 186 H CB -0.040 29.695 29.762 -0.045 0.000 1.377 186 H HN 0.617 nan 8.280 nan 0.000 0.581 187 A N 0.645 123.323 122.820 -0.237 0.000 3.308 187 A HA 0.434 4.754 4.320 0.001 0.000 0.275 187 A C -0.418 177.075 177.584 -0.152 0.000 0.950 187 A CA -0.355 51.572 52.037 -0.183 0.000 0.987 187 A CB 0.408 19.268 19.000 -0.234 0.000 1.146 187 A HN 0.243 nan 8.150 nan 0.000 0.488 188 S N -0.861 114.766 115.700 -0.123 0.000 2.568 188 S HA 0.421 4.891 4.470 0.001 0.000 0.293 188 S C 0.344 174.859 174.600 -0.143 0.000 1.089 188 S CA -0.393 57.728 58.200 -0.132 0.000 0.945 188 S CB 1.339 64.471 63.200 -0.112 0.000 1.077 188 S HN 0.476 nan 8.310 nan 0.000 0.485 189 D N 1.415 121.699 120.400 -0.194 0.000 2.144 189 D HA 0.104 4.744 4.640 0.001 0.000 0.199 189 D C -0.014 176.164 176.300 -0.203 0.000 0.984 189 D CA 1.325 55.174 54.000 -0.252 0.000 0.834 189 D CB 0.093 40.652 40.800 -0.403 0.000 0.955 189 D HN 0.391 nan 8.370 nan 0.000 0.465 190 I N -0.224 120.248 120.570 -0.163 0.000 2.569 190 I HA 0.551 4.721 4.170 0.001 0.000 0.290 190 I C -1.230 174.836 176.117 -0.084 0.000 1.088 190 I CA -0.984 60.254 61.300 -0.104 0.000 1.047 190 I CB 2.382 40.323 38.000 -0.099 0.000 1.237 190 I HN -0.165 nan 8.210 nan 0.000 0.421 191 A N 6.991 129.774 122.820 -0.062 0.000 2.422 191 A HA 0.869 5.189 4.320 0.001 0.000 0.302 191 A C -1.083 176.466 177.584 -0.058 0.000 1.041 191 A CA -0.412 51.589 52.037 -0.060 0.000 0.708 191 A CB 1.206 20.176 19.000 -0.051 0.000 1.257 191 A HN 0.633 nan 8.150 nan 0.000 0.414 192 I N 2.090 122.616 120.570 -0.072 0.000 2.378 192 I HA 0.505 4.675 4.170 0.001 0.000 0.291 192 I C -0.809 175.255 176.117 -0.089 0.000 0.992 192 I CA -0.786 60.461 61.300 -0.089 0.000 1.154 192 I CB 1.948 39.874 38.000 -0.124 0.000 1.315 192 I HN 0.305 nan 8.210 nan 0.000 0.448 193 V N 5.103 124.968 119.914 -0.082 0.000 2.525 193 V HA 0.490 4.610 4.120 0.001 0.000 0.299 193 V C 0.519 176.563 176.094 -0.083 0.000 1.034 193 V CA -0.715 61.541 62.300 -0.074 0.000 0.863 193 V CB 1.748 33.539 31.823 -0.055 0.000 0.999 193 V HN 0.879 nan 8.190 nan 0.000 0.423 194 G N 5.162 113.904 108.800 -0.097 0.000 2.406 194 G HA2 0.576 4.536 3.960 0.001 0.000 0.251 194 G HA3 0.576 4.536 3.960 0.001 0.000 0.251 194 G C -0.463 174.358 174.900 -0.132 0.000 1.271 194 G CA -0.060 44.973 45.100 -0.112 0.000 0.859 194 G HN 0.916 nan 8.290 nan 0.000 0.540 195 I N -0.974 119.517 120.570 -0.131 0.000 2.969 195 I HA 0.560 4.730 4.170 0.001 0.000 0.307 195 I C -0.739 175.228 176.117 -0.250 0.000 1.149 195 I CA -1.359 59.858 61.300 -0.139 0.000 1.008 195 I CB 2.378 40.397 38.000 0.033 0.000 1.232 195 I HN 0.369 nan 8.210 nan 0.000 0.435 196 H N 2.649 121.736 119.070 0.029 0.000 2.544 196 H HA 0.555 5.112 4.556 0.001 0.000 0.342 196 H C -0.359 174.927 175.328 -0.070 0.000 1.185 196 H CA -0.704 55.325 56.048 -0.030 0.000 1.264 196 H CB 2.157 31.860 29.762 -0.097 0.000 1.607 196 H HN 0.569 nan 8.280 nan 0.000 0.550 197 R N 0.000 120.389 120.500 -0.186 0.000 2.549 197 R HA 0.116 4.456 4.340 0.001 0.000 0.361 197 R C -0.310 175.258 176.300 -1.221 0.000 0.969 197 R CA 0.046 55.711 56.100 -0.726 0.000 1.158 197 R CB 0.807 30.768 30.300 -0.566 0.000 1.456 197 R HN 0.621 nan 8.270 nan 0.000 0.540 198 T N -0.326 113.830 114.554 -0.664 0.000 2.876 198 T HA 0.486 4.837 4.350 0.001 0.000 0.289 198 T C -2.796 171.899 174.700 -0.008 0.000 1.014 198 T CA -2.276 59.608 62.100 -0.360 0.000 0.986 198 T CB 2.844 71.603 68.868 -0.181 0.000 1.021 198 T HN -0.205 nan 8.240 nan 0.000 0.458 199 P HA 0.351 nan 4.420 nan 0.000 0.276 199 P C -2.616 174.713 177.300 0.048 0.000 1.252 199 P CA -1.672 61.539 63.100 0.186 0.000 0.802 199 P CB -0.343 31.453 31.700 0.160 0.000 1.035 200 P HA 0.222 nan 4.420 nan 0.000 0.272 200 P C -0.303 177.009 177.300 0.020 0.000 1.223 200 P CA 0.300 63.404 63.100 0.008 0.000 0.784 200 P CB 0.538 32.254 31.700 0.026 0.000 0.923 201 I N 3.481 124.062 120.570 0.019 0.000 2.371 201 I HA 0.218 4.388 4.170 0.001 0.000 0.282 201 I C -2.148 173.989 176.117 0.033 0.000 1.031 201 I CA -2.532 58.781 61.300 0.022 0.000 1.180 201 I CB 1.200 39.209 38.000 0.014 0.000 1.336 201 I HN 0.050 nan 8.210 nan 0.000 0.467 202 P HA -0.044 nan 4.420 nan 0.000 0.262 202 P C -0.446 176.877 177.300 0.038 0.000 1.199 202 P CA 0.109 63.233 63.100 0.040 0.000 0.763 202 P CB 0.278 31.996 31.700 0.030 0.000 0.790 203 N N 3.515 122.243 118.700 0.048 0.000 2.500 203 N HA 0.028 4.769 4.740 0.001 0.000 0.236 203 N C 0.301 175.832 175.510 0.034 0.000 1.022 203 N CA 0.001 53.075 53.050 0.040 0.000 0.935 203 N CB 0.237 38.754 38.487 0.050 0.000 1.147 203 N HN 0.147 nan 8.380 nan 0.000 0.512 204 D N 2.270 122.685 120.400 0.025 0.000 2.144 204 D HA -0.186 4.454 4.640 0.001 0.000 0.199 204 D C 1.264 177.576 176.300 0.019 0.000 0.984 204 D CA 1.073 55.086 54.000 0.021 0.000 0.834 204 D CB 0.264 41.074 40.800 0.016 0.000 0.955 204 D HN 0.779 nan 8.370 nan 0.000 0.465 205 E N 0.497 120.708 120.200 0.019 0.000 2.106 205 E HA -0.122 4.228 4.350 0.001 0.000 0.192 205 E C 1.911 178.522 176.600 0.019 0.000 0.984 205 E CA 1.003 57.413 56.400 0.016 0.000 0.806 205 E CB 0.055 29.764 29.700 0.014 0.000 0.750 205 E HN 0.159 nan 8.360 nan 0.000 0.458 206 A N 0.725 123.560 122.820 0.026 0.000 1.968 206 A HA -0.052 4.268 4.320 0.001 0.000 0.217 206 A C 2.102 179.701 177.584 0.027 0.000 1.169 206 A CA 0.767 52.821 52.037 0.029 0.000 0.638 206 A CB -0.400 18.626 19.000 0.042 0.000 0.812 206 A HN 0.310 nan 8.150 nan 0.000 0.446 207 I N -0.706 119.881 120.570 0.029 0.000 2.202 207 I HA -0.262 3.909 4.170 0.001 0.000 0.242 207 I C 2.764 178.892 176.117 0.017 0.000 1.091 207 I CA 1.250 62.566 61.300 0.026 0.000 1.368 207 I CB -0.279 37.738 38.000 0.028 0.000 1.058 207 I HN 0.275 nan 8.210 nan 0.000 0.410 208 R N 0.667 121.176 120.500 0.015 0.000 2.083 208 R HA -0.214 4.126 4.340 0.001 0.000 0.237 208 R C 2.305 178.610 176.300 0.009 0.000 1.137 208 R CA 1.586 57.692 56.100 0.011 0.000 0.951 208 R CB -0.314 29.992 30.300 0.010 0.000 0.851 208 R HN 0.248 nan 8.270 nan 0.000 0.434 209 K N -0.694 119.712 120.400 0.010 0.000 2.155 209 K HA -0.069 4.251 4.320 0.001 0.000 0.203 209 K C 1.824 178.427 176.600 0.005 0.000 1.052 209 K CA 1.745 58.037 56.287 0.007 0.000 0.948 209 K CB 0.262 32.767 32.500 0.008 0.000 0.728 209 K HN 0.343 nan 8.250 nan 0.000 0.448 210 T N -4.239 110.319 114.554 0.006 0.000 2.993 210 T HA 0.214 4.564 4.350 0.001 0.000 0.260 210 T C 0.333 175.034 174.700 0.001 0.000 0.939 210 T CA -0.551 61.551 62.100 0.002 0.000 0.886 210 T CB -0.057 68.811 68.868 0.001 0.000 1.209 210 T HN -0.055 nan 8.240 nan 0.000 0.518 211 c N 3.160 121.764 118.600 0.006 0.000 2.329 211 c HA 0.656 5.226 4.570 0.001 0.000 0.329 211 c C 0.263 174.357 174.090 0.006 0.000 1.275 211 c CA -1.051 55.282 56.329 0.006 0.000 1.726 211 c CB 0.811 43.328 42.510 0.013 0.000 2.291 211 c HN 0.442 nan 8.230 nan 0.000 0.514 212 E N 2.550 122.753 120.200 0.004 0.000 2.105 212 E HA 0.205 4.555 4.350 0.001 0.000 0.285 212 E C 0.495 177.098 176.600 0.006 0.000 1.055 212 E CA 0.052 56.455 56.400 0.004 0.000 0.843 212 E CB 0.589 30.291 29.700 0.003 0.000 1.067 212 E HN 0.651 nan 8.360 nan 0.000 0.398 213 I N 6.467 127.041 120.570 0.006 0.000 2.202 213 I HA -0.154 4.016 4.170 0.001 0.000 0.242 213 I C -0.878 175.242 176.117 0.005 0.000 1.091 213 I CA 0.563 61.867 61.300 0.007 0.000 1.368 213 I CB -0.920 37.084 38.000 0.007 0.000 1.058 213 I HN 0.430 nan 8.210 nan 0.000 0.410 214 P HA -0.151 nan 4.420 nan 0.000 0.216 214 P C 1.691 178.992 177.300 0.002 0.000 1.150 214 P CA 1.778 64.879 63.100 0.002 0.000 0.837 214 P CB -0.071 31.630 31.700 0.002 0.000 0.786 215 S N -2.682 113.020 115.700 0.004 0.000 2.470 215 S HA -0.040 4.430 4.470 0.001 0.000 0.225 215 S C 1.809 176.413 174.600 0.006 0.000 1.006 215 S CA 1.222 59.424 58.200 0.004 0.000 0.934 215 S CB -1.630 61.573 63.200 0.005 0.000 0.778 215 S HN 0.066 nan 8.310 nan 0.000 0.517 216 T N 2.523 117.082 114.554 0.008 0.000 2.770 216 T HA 0.020 4.370 4.350 0.001 0.000 0.263 216 T C 1.905 176.612 174.700 0.010 0.000 1.039 216 T CA 1.279 63.386 62.100 0.012 0.000 1.142 216 T CB -0.560 68.318 68.868 0.015 0.000 0.868 216 T HN 0.253 nan 8.240 nan 0.000 0.435 217 V N 1.887 121.805 119.914 0.006 0.000 2.287 217 V HA -0.214 3.906 4.120 0.001 0.000 0.248 217 V C 2.861 178.953 176.094 -0.003 0.000 1.053 217 V CA 1.904 64.204 62.300 0.001 0.000 1.027 217 V CB -1.111 30.711 31.823 -0.001 0.000 0.646 217 V HN 0.548 nan 8.190 nan 0.000 0.447 218 A N -0.487 122.331 122.820 -0.003 0.000 2.121 218 A HA 0.061 4.381 4.320 0.001 0.000 0.218 218 A C 2.289 179.870 177.584 -0.005 0.000 1.154 218 A CA 1.503 53.536 52.037 -0.006 0.000 0.679 218 A CB -0.527 18.471 19.000 -0.004 0.000 0.795 218 A HN 0.583 nan 8.150 nan 0.000 0.458 219 A N -1.289 121.532 122.820 0.002 0.000 2.121 219 A HA -0.011 4.309 4.320 0.001 0.000 0.218 219 A C 1.366 178.954 177.584 0.007 0.000 1.154 219 A CA 0.838 52.879 52.037 0.008 0.000 0.679 219 A CB -1.080 17.930 19.000 0.016 0.000 0.795 219 A HN 0.652 nan 8.150 nan 0.000 0.458 220 C N 1.466 120.765 119.300 -0.002 0.000 2.624 220 C HA 0.412 4.872 4.460 0.001 0.000 0.397 220 C C -0.806 174.165 174.990 -0.031 0.000 1.331 220 C CA -1.411 57.601 59.018 -0.011 0.000 1.716 220 C CB -0.036 27.693 27.740 -0.017 0.000 2.452 220 C HN 0.423 nan 8.230 nan 0.000 0.586 221 P HA -0.038 nan 4.420 nan 0.000 0.226 221 P C 1.255 178.464 177.300 -0.152 0.000 1.153 221 P CA 1.523 64.570 63.100 -0.088 0.000 0.777 221 P CB 0.026 31.707 31.700 -0.031 0.000 0.794 222 T N -6.391 108.097 114.554 -0.110 0.000 3.054 222 T HA 0.404 4.754 4.350 0.001 0.000 0.255 222 T C 1.475 176.120 174.700 -0.092 0.000 1.035 222 T CA 0.358 62.385 62.100 -0.122 0.000 0.941 222 T CB -0.429 68.373 68.868 -0.110 0.000 1.026 222 T HN 0.174 nan 8.240 nan 0.000 0.533 223 G N 1.084 109.841 108.800 -0.072 0.000 2.148 223 G HA2 -0.215 3.745 3.960 0.001 0.000 0.254 223 G HA3 -0.215 3.745 3.960 0.001 0.000 0.254 223 G C 1.116 175.989 174.900 -0.045 0.000 0.981 223 G CA 0.104 45.171 45.100 -0.054 0.000 0.670 223 G HN 1.074 nan 8.290 nan 0.000 0.528 224 A N -0.774 122.017 122.820 -0.048 0.000 2.070 224 A HA 0.448 4.768 4.320 0.001 0.000 0.220 224 A C 1.337 178.906 177.584 -0.025 0.000 1.159 224 A CA 1.201 53.214 52.037 -0.041 0.000 0.656 224 A CB -0.042 18.928 19.000 -0.051 0.000 0.800 224 A HN 0.799 nan 8.150 nan 0.000 0.453 225 L N -0.156 121.055 121.223 -0.020 0.000 2.309 225 L HA 0.452 4.792 4.340 0.001 0.000 0.282 225 L C -0.195 176.669 176.870 -0.010 0.000 1.036 225 L CA -0.389 54.445 54.840 -0.010 0.000 0.806 225 L CB 1.494 43.552 42.059 -0.002 0.000 1.220 225 L HN 0.115 nan 8.230 nan 0.000 0.429 226 K N 3.190 123.587 120.400 -0.006 0.000 2.469 226 K HA 0.506 4.827 4.320 0.001 0.000 0.254 226 K C -2.643 173.956 176.600 -0.001 0.000 0.939 226 K CA -1.722 54.561 56.287 -0.005 0.000 0.812 226 K CB 2.756 35.252 32.500 -0.007 0.000 1.301 226 K HN 0.282 nan 8.250 nan 0.000 0.433 227 P HA 0.033 nan 4.420 nan 0.000 0.275 227 P C -1.051 176.250 177.300 0.001 0.000 1.228 227 P CA -0.024 63.077 63.100 0.001 0.000 0.786 227 P CB 0.667 32.368 31.700 0.001 0.000 0.927 228 D N 3.487 123.889 120.400 0.003 0.000 2.479 228 D HA 0.137 4.778 4.640 0.001 0.000 0.247 228 D C 1.322 177.624 176.300 0.003 0.000 1.119 228 D CA -0.483 53.518 54.000 0.003 0.000 0.922 228 D CB 0.268 41.071 40.800 0.004 0.000 1.014 228 D HN -0.023 nan 8.370 nan 0.000 0.510 229 M N 1.947 121.549 119.600 0.002 0.000 2.088 229 M HA -0.200 4.280 4.480 0.001 0.000 0.256 229 M C 1.739 178.040 176.300 0.002 0.000 1.071 229 M CA 1.432 56.733 55.300 0.002 0.000 1.097 229 M CB -0.677 31.924 32.600 0.001 0.000 1.315 229 M HN 0.334 nan 8.290 nan 0.000 0.406 230 K N -0.005 120.396 120.400 0.002 0.000 2.074 230 K HA -0.117 4.203 4.320 0.001 0.000 0.209 230 K C 1.301 177.903 176.600 0.003 0.000 1.048 230 K CA 1.120 57.408 56.287 0.002 0.000 0.926 230 K CB -0.480 32.021 32.500 0.002 0.000 0.713 230 K HN 0.459 nan 8.250 nan 0.000 0.444 231 N N 0.592 119.294 118.700 0.004 0.000 2.204 231 N HA 0.033 4.773 4.740 0.001 0.000 0.219 231 N C -0.697 174.817 175.510 0.006 0.000 1.151 231 N CA 0.001 53.054 53.050 0.005 0.000 0.867 231 N CB 0.683 39.173 38.487 0.006 0.000 1.043 231 N HN 0.058 nan 8.380 nan 0.000 0.516 232 K N 0.387 120.790 120.400 0.005 0.000 3.278 232 K HA -0.196 4.124 4.320 0.001 0.000 0.270 232 K C 0.115 176.720 176.600 0.008 0.000 0.955 232 K CA 0.735 57.026 56.287 0.006 0.000 0.723 232 K CB -1.273 31.230 32.500 0.006 0.000 1.382 232 K HN 0.217 nan 8.250 nan 0.000 0.461 233 T N -1.221 113.338 114.554 0.008 0.000 2.590 233 T HA 0.772 5.123 4.350 0.001 0.000 0.282 233 T C -1.229 173.477 174.700 0.011 0.000 0.989 233 T CA -0.847 61.260 62.100 0.011 0.000 1.091 233 T CB 1.183 70.059 68.868 0.013 0.000 1.460 233 T HN 0.182 nan 8.240 nan 0.000 0.499 234 I N 1.393 121.972 120.570 0.014 0.000 2.569 234 I HA 0.494 4.664 4.170 0.001 0.000 0.296 234 I C -0.508 175.617 176.117 0.012 0.000 1.028 234 I CA -0.873 60.434 61.300 0.013 0.000 1.082 234 I CB 2.193 40.203 38.000 0.017 0.000 1.264 234 I HN 0.437 nan 8.210 nan 0.000 0.429 235 K N 4.376 124.781 120.400 0.008 0.000 2.182 235 K HA 0.600 4.921 4.320 0.001 0.000 0.262 235 K C -1.140 175.463 176.600 0.005 0.000 0.957 235 K CA -0.748 55.543 56.287 0.007 0.000 0.842 235 K CB 2.886 35.388 32.500 0.003 0.000 1.099 235 K HN 0.291 nan 8.250 nan 0.000 0.438 236 V N 2.475 122.393 119.914 0.007 0.000 2.427 236 V HA 0.146 4.266 4.120 0.001 0.000 0.286 236 V C -0.934 175.160 176.094 -0.000 0.000 1.034 236 V CA -0.512 61.790 62.300 0.004 0.000 0.893 236 V CB 1.489 33.319 31.823 0.011 0.000 0.982 236 V HN 0.728 nan 8.190 nan 0.000 0.452 237 D N 4.990 125.385 120.400 -0.009 0.000 2.393 237 D HA 0.110 4.750 4.640 0.001 0.000 0.232 237 D C 1.118 177.410 176.300 -0.013 0.000 1.192 237 D CA 0.160 54.153 54.000 -0.012 0.000 0.882 237 D CB 1.546 42.335 40.800 -0.019 0.000 1.038 237 D HN 0.508 nan 8.370 nan 0.000 0.499 238 V N 1.788 121.702 119.914 0.001 0.000 2.720 238 V HA -0.166 3.954 4.120 0.001 0.000 0.256 238 V C 1.716 177.812 176.094 0.004 0.000 1.082 238 V CA 1.284 63.593 62.300 0.015 0.000 1.101 238 V CB -0.666 31.180 31.823 0.038 0.000 0.693 238 V HN 0.376 nan 8.190 nan 0.000 0.479 239 E N 0.631 120.826 120.200 -0.009 0.000 2.153 239 E HA -0.155 4.195 4.350 0.001 0.000 0.194 239 E C 2.110 178.683 176.600 -0.045 0.000 0.988 239 E CA 1.474 57.863 56.400 -0.019 0.000 0.811 239 E CB -0.135 29.554 29.700 -0.018 0.000 0.746 239 E HN 0.656 nan 8.360 nan 0.000 0.466 240 K N -0.391 119.975 120.400 -0.057 0.000 2.379 240 K HA 0.091 4.411 4.320 0.001 0.000 0.194 240 K C 0.289 176.814 176.600 -0.126 0.000 1.031 240 K CA -0.200 56.038 56.287 -0.081 0.000 1.037 240 K CB 0.440 32.900 32.500 -0.066 0.000 0.824 240 K HN 0.067 nan 8.250 nan 0.000 0.516 241 C N 2.157 121.369 119.300 -0.146 0.000 2.499 241 C HA 0.267 4.727 4.460 0.001 0.000 0.386 241 C C 0.905 175.535 174.990 -0.600 0.000 1.293 241 C CA -0.690 58.185 59.018 -0.238 0.000 1.884 241 C CB -0.444 27.221 27.740 -0.126 0.000 2.509 241 C HN 0.418 nan 8.230 nan 0.000 0.566 242 M N 5.306 124.510 119.600 -0.659 0.000 2.589 242 M HA 0.424 4.904 4.480 0.001 0.000 0.344 242 M C -0.042 175.728 176.300 -0.885 0.000 1.168 242 M CA -0.617 54.053 55.300 -1.050 0.000 0.956 242 M CB -1.123 31.246 32.600 -0.385 0.000 1.370 242 M HN 0.661 nan 8.290 nan 0.000 0.518 243 Y N -2.279 118.031 120.300 0.015 0.000 4.032 243 Y HA -0.334 4.216 4.550 0.001 0.000 0.230 243 Y C 1.644 177.574 175.900 0.049 0.000 1.202 243 Y CA -0.019 58.089 58.100 0.013 0.000 1.878 243 Y CB -3.065 35.410 38.460 0.026 0.000 1.586 243 Y HN 0.756 nan 8.280 nan 0.000 0.673 244 C N -1.500 117.838 119.300 0.064 0.000 2.419 244 C HA 0.376 4.837 4.460 0.001 0.000 0.283 244 C C 2.560 177.618 174.990 0.113 0.000 1.373 244 C CA 0.503 59.571 59.018 0.082 0.000 1.781 244 C CB -0.688 27.083 27.740 0.053 0.000 1.886 244 C HN 1.898 nan 8.230 nan 0.000 0.520 245 G N 1.207 110.052 108.800 0.075 0.000 2.179 245 G HA2 -0.367 3.593 3.960 0.001 0.000 0.260 245 G HA3 -0.367 3.593 3.960 0.001 0.000 0.260 245 G C 0.674 175.629 174.900 0.091 0.000 0.977 245 G CA 0.735 45.858 45.100 0.038 0.000 0.641 245 G HN 0.547 nan 8.290 nan 0.000 0.533 246 N N 0.341 119.084 118.700 0.072 0.000 2.309 246 N HA -0.079 4.661 4.740 0.001 0.000 0.182 246 N C 2.523 178.074 175.510 0.068 0.000 1.018 246 N CA 2.281 55.370 53.050 0.066 0.000 0.876 246 N CB -0.646 37.870 38.487 0.049 0.000 0.972 246 N HN 0.963 nan 8.380 nan 0.000 0.434 247 C N -1.306 118.038 119.300 0.073 0.000 2.432 247 C HA 0.046 4.506 4.460 0.001 0.000 0.280 247 C C 2.455 177.516 174.990 0.118 0.000 1.353 247 C CA -0.095 58.968 59.018 0.075 0.000 1.766 247 C CB -1.858 25.920 27.740 0.064 0.000 1.924 247 C HN 0.400 nan 8.230 nan 0.000 0.509 248 Y N 2.794 123.109 120.300 0.025 0.000 2.263 248 Y HA -0.019 4.531 4.550 0.001 0.000 0.292 248 Y C 2.577 178.521 175.900 0.074 0.000 1.130 248 Y CA 1.963 60.098 58.100 0.059 0.000 1.179 248 Y CB -0.858 37.650 38.460 0.080 0.000 0.998 248 Y HN 0.301 nan 8.280 nan 0.000 0.532 249 T N 0.909 115.481 114.554 0.030 0.000 2.653 249 T HA -0.250 4.101 4.350 0.001 0.000 0.268 249 T C 1.803 176.484 174.700 -0.031 0.000 1.035 249 T CA 2.055 64.145 62.100 -0.018 0.000 1.154 249 T CB -0.247 68.645 68.868 0.040 0.000 0.862 249 T HN 0.274 nan 8.240 nan 0.000 0.441 250 M N -0.342 119.251 119.600 -0.012 0.000 2.319 250 M HA 0.184 4.664 4.480 0.001 0.000 0.265 250 M C 1.152 177.433 176.300 -0.032 0.000 1.068 250 M CA 0.401 55.695 55.300 -0.010 0.000 1.118 250 M CB -0.944 31.662 32.600 0.009 0.000 1.395 250 M HN 0.338 nan 8.290 nan 0.000 0.435 251 c N 2.344 120.909 118.600 -0.059 0.000 2.727 251 c HA 0.409 4.979 4.570 0.001 0.000 0.369 251 c C -1.598 172.452 174.090 -0.067 0.000 1.067 251 c CA -1.137 55.172 56.329 -0.034 0.000 1.273 251 c CB 1.373 43.896 42.510 0.021 0.000 1.778 251 c HN 0.177 nan 8.230 nan 0.000 0.467 252 P HA 0.027 nan 4.420 nan 0.000 0.225 252 P C 1.238 178.640 177.300 0.170 0.000 1.148 252 P CA 1.487 64.566 63.100 -0.036 0.000 0.779 252 P CB 0.045 31.734 31.700 -0.018 0.000 0.780 253 G N -0.867 108.002 108.800 0.115 0.000 3.124 253 G HA2 0.027 3.987 3.960 0.001 0.000 0.212 253 G HA3 0.027 3.987 3.960 0.001 0.000 0.212 253 G C 0.863 175.849 174.900 0.144 0.000 1.181 253 G CA 0.074 45.245 45.100 0.118 0.000 0.803 253 G HN 0.115 nan 8.290 nan 0.000 0.529 254 M N 1.354 121.096 119.600 0.236 0.000 2.963 254 M HA 0.248 4.728 4.480 0.001 0.000 0.350 254 M C -2.744 173.724 176.300 0.279 0.000 1.253 254 M CA -2.202 53.233 55.300 0.225 0.000 0.856 254 M CB 0.781 33.489 32.600 0.179 0.000 1.356 254 M HN -0.062 nan 8.290 nan 0.000 0.510 255 P HA 0.187 nan 4.420 nan 0.000 0.271 255 P C 0.355 177.591 177.300 -0.107 0.000 1.218 255 P CA 0.017 63.023 63.100 -0.157 0.000 0.780 255 P CB 1.029 32.670 31.700 -0.098 0.000 0.901 256 L N -1.845 119.246 121.223 -0.221 0.000 3.520 256 L HA 0.436 4.777 4.340 0.001 0.000 0.323 256 L C -0.120 176.548 176.870 -0.336 0.000 1.246 256 L CA -0.508 54.180 54.840 -0.254 0.000 1.085 256 L CB -0.317 41.568 42.059 -0.290 0.000 1.477 256 L HN -0.084 nan 8.230 nan 0.000 0.624 257 F N 2.514 122.257 119.950 -0.345 0.000 2.572 257 F HA 0.342 4.870 4.527 0.001 0.000 0.370 257 F C 0.611 176.387 175.800 -0.041 0.000 1.103 257 F CA 0.384 58.304 58.000 -0.132 0.000 1.286 257 F CB 0.418 39.354 39.000 -0.107 0.000 1.105 257 F HN 0.116 nan 8.300 nan 0.000 0.583 258 D N 4.714 125.235 120.400 0.202 0.000 2.616 258 D HA 0.276 4.916 4.640 0.001 0.000 0.238 258 D C -2.335 174.064 176.300 0.165 0.000 1.354 258 D CA -2.210 51.865 54.000 0.125 0.000 0.970 258 D CB 1.995 42.820 40.800 0.041 0.000 1.369 258 D HN 0.004 nan 8.370 nan 0.000 0.585 259 P HA -0.053 nan 4.420 nan 0.000 0.222 259 P C 0.784 178.186 177.300 0.171 0.000 1.147 259 P CA 0.806 64.005 63.100 0.165 0.000 0.790 259 P CB 0.494 32.245 31.700 0.086 0.000 0.780 260 E N -1.360 118.918 120.200 0.130 0.000 2.318 260 E HA 0.041 4.392 4.350 0.001 0.000 0.193 260 E C 1.145 177.858 176.600 0.189 0.000 0.998 260 E CA 0.621 57.105 56.400 0.141 0.000 0.859 260 E CB -0.414 29.331 29.700 0.075 0.000 0.812 260 E HN 0.381 nan 8.360 nan 0.000 0.492 261 N N 0.800 119.580 118.700 0.132 0.000 2.181 261 N HA 0.007 4.747 4.740 0.001 0.000 0.207 261 N C -0.242 175.378 175.510 0.183 0.000 1.182 261 N CA -0.027 53.039 53.050 0.026 0.000 0.893 261 N CB 0.829 39.203 38.487 -0.188 0.000 1.032 261 N HN 0.043 nan 8.380 nan 0.000 0.513 262 D N 0.573 121.141 120.400 0.281 0.000 2.382 262 D HA 0.449 5.089 4.640 0.001 0.000 0.240 262 D C 0.956 177.546 176.300 0.484 0.000 1.146 262 D CA 0.771 54.961 54.000 0.316 0.000 0.897 262 D CB 1.308 42.281 40.800 0.288 0.000 1.197 262 D HN 0.225 nan 8.370 nan 0.000 0.432 263 G N -1.354 107.648 108.800 0.337 0.000 2.341 263 G HA2 0.581 4.541 3.960 0.001 0.000 0.299 263 G HA3 0.581 4.541 3.960 0.001 0.000 0.299 263 G C -1.937 172.940 174.900 -0.040 0.000 1.274 263 G CA -0.126 45.022 45.100 0.080 0.000 0.853 263 G HN 0.582 nan 8.290 nan 0.000 0.493 264 A N -1.048 121.645 122.820 -0.212 0.000 2.365 264 A HA 0.984 5.304 4.320 0.001 0.000 0.318 264 A C 0.209 177.721 177.584 -0.120 0.000 1.091 264 A CA 0.320 52.275 52.037 -0.137 0.000 0.763 264 A CB 1.364 20.271 19.000 -0.155 0.000 1.248 264 A HN 2.309 nan 8.150 nan 0.000 0.442 265 A N 1.498 124.285 122.820 -0.055 0.000 2.303 265 A HA 0.736 5.057 4.320 0.001 0.000 0.317 265 A C -0.448 177.098 177.584 -0.063 0.000 1.149 265 A CA -0.413 51.597 52.037 -0.044 0.000 0.822 265 A CB 0.198 19.189 19.000 -0.016 0.000 1.131 265 A HN 0.734 nan 8.150 nan 0.000 0.493 266 I N 2.033 122.566 120.570 -0.060 0.000 2.354 266 I HA 0.352 4.522 4.170 0.001 0.000 0.292 266 I C -0.033 176.071 176.117 -0.022 0.000 0.989 266 I CA 0.196 61.471 61.300 -0.041 0.000 1.188 266 I CB 1.437 39.421 38.000 -0.026 0.000 1.342 266 I HN 0.598 nan 8.210 nan 0.000 0.457 267 M N 6.871 126.456 119.600 -0.024 0.000 2.598 267 M HA 0.750 5.230 4.480 0.001 0.000 0.317 267 M C -0.689 175.603 176.300 -0.015 0.000 1.179 267 M CA -1.026 54.261 55.300 -0.022 0.000 0.936 267 M CB 2.549 35.129 32.600 -0.032 0.000 1.713 267 M HN 0.439 nan 8.290 nan 0.000 0.460 268 V N -1.925 117.984 119.914 -0.008 0.000 3.114 268 V HA 0.997 5.117 4.120 0.001 0.000 0.308 268 V C 0.121 176.208 176.094 -0.012 0.000 1.168 268 V CA 0.033 62.325 62.300 -0.015 0.000 1.015 268 V CB 1.463 33.306 31.823 0.033 0.000 1.050 268 V HN 1.126 nan 8.190 nan 0.000 0.433 269 G N 0.655 109.415 108.800 -0.066 0.000 2.132 269 G HA2 0.038 3.998 3.960 0.001 0.000 0.228 269 G HA3 0.038 3.998 3.960 0.001 0.000 0.228 269 G C 0.572 175.440 174.900 -0.054 0.000 1.000 269 G CA 0.182 45.243 45.100 -0.064 0.000 0.693 269 G HN 2.049 nan 8.290 nan 0.000 0.515 270 G N -0.665 108.090 108.800 -0.076 0.000 2.572 270 G HA2 0.588 4.549 3.960 0.001 0.000 0.261 270 G HA3 0.588 4.549 3.960 0.001 0.000 0.261 270 G C -0.166 174.669 174.900 -0.108 0.000 1.197 270 G CA 0.337 45.391 45.100 -0.077 0.000 0.870 270 G HN 0.712 nan 8.290 nan 0.000 0.548 271 K N 0.718 121.062 120.400 -0.094 0.000 2.561 271 K HA 0.341 4.661 4.320 0.001 0.000 0.254 271 K C -0.078 176.471 176.600 -0.085 0.000 0.942 271 K CA -0.712 55.513 56.287 -0.104 0.000 0.818 271 K CB 1.503 33.949 32.500 -0.090 0.000 1.306 271 K HN 0.331 nan 8.250 nan 0.000 0.435 272 L N 1.196 122.364 121.223 -0.092 0.000 2.445 272 L HA 0.155 4.495 4.340 0.001 0.000 0.207 272 L C 0.879 177.717 176.870 -0.053 0.000 1.053 272 L CA -0.001 54.796 54.840 -0.071 0.000 0.841 272 L CB 0.353 42.364 42.059 -0.080 0.000 1.074 272 L HN 0.703 nan 8.230 nan 0.000 0.479 273 S N -0.385 115.278 115.700 -0.061 0.000 2.589 273 S HA 0.053 4.523 4.470 0.001 0.000 0.265 273 S C 0.801 175.375 174.600 -0.044 0.000 1.342 273 S CA -0.432 57.741 58.200 -0.045 0.000 1.005 273 S CB 0.807 63.979 63.200 -0.046 0.000 0.909 273 S HN 0.132 nan 8.310 nan 0.000 0.555 274 E N 0.264 120.441 120.200 -0.039 0.000 2.400 274 E HA 0.196 4.547 4.350 0.001 0.000 0.195 274 E C 0.816 177.388 176.600 -0.047 0.000 1.012 274 E CA 0.388 56.760 56.400 -0.046 0.000 0.875 274 E CB -0.299 29.367 29.700 -0.057 0.000 0.859 274 E HN 0.807 nan 8.360 nan 0.000 0.498 275 A N 1.807 124.603 122.820 -0.040 0.000 2.553 275 A HA -0.004 4.316 4.320 0.001 0.000 0.258 275 A C 0.622 178.181 177.584 -0.042 0.000 1.069 275 A CA 0.554 52.567 52.037 -0.039 0.000 0.767 275 A CB -0.411 18.572 19.000 -0.029 0.000 0.997 275 A HN 0.370 nan 8.150 nan 0.000 0.512 276 R N -0.689 119.786 120.500 -0.042 0.000 3.769 276 R HA -0.166 4.175 4.340 0.001 0.000 0.443 276 R C 0.544 176.827 176.300 -0.029 0.000 0.647 276 R CA 1.925 58.005 56.100 -0.033 0.000 1.563 276 R CB -0.848 29.436 30.300 -0.025 0.000 2.174 276 R HN 0.847 nan 8.270 nan 0.000 0.403 277 R N 0.596 121.076 120.500 -0.034 0.000 2.725 277 R HA 0.259 4.599 4.340 0.001 0.000 0.254 277 R C -1.097 175.182 176.300 -0.036 0.000 1.076 277 R CA -0.534 55.547 56.100 -0.032 0.000 0.940 277 R CB 1.087 31.370 30.300 -0.028 0.000 1.260 277 R HN 0.012 nan 8.270 nan 0.000 0.466 278 M N 3.982 123.563 119.600 -0.032 0.000 2.250 278 M HA 0.169 4.649 4.480 0.001 0.000 0.325 278 M C -1.829 174.454 176.300 -0.028 0.000 1.084 278 M CA -0.925 54.358 55.300 -0.028 0.000 1.161 278 M CB 0.348 32.935 32.600 -0.022 0.000 1.481 278 M HN 0.307 nan 8.290 nan 0.000 0.449 279 P HA 0.067 nan 4.420 nan 0.000 0.269 279 P C -1.323 175.970 177.300 -0.012 0.000 1.217 279 P CA 0.141 63.228 63.100 -0.022 0.000 0.783 279 P CB 0.508 32.204 31.700 -0.007 0.000 0.898 280 E N 0.483 120.676 120.200 -0.013 0.000 2.363 280 E HA 0.365 4.716 4.350 0.001 0.000 0.281 280 E C -1.464 175.141 176.600 0.008 0.000 0.953 280 E CA -0.510 55.891 56.400 0.001 0.000 0.778 280 E CB 0.711 30.407 29.700 -0.007 0.000 1.220 280 E HN 0.181 nan 8.360 nan 0.000 0.431 281 L N 2.950 124.196 121.223 0.039 0.000 2.416 281 L HA 0.319 4.659 4.340 0.001 0.000 0.272 281 L C 0.171 177.055 176.870 0.023 0.000 1.161 281 L CA -0.325 54.546 54.840 0.052 0.000 0.845 281 L CB 0.913 43.023 42.059 0.086 0.000 1.119 281 L HN 0.583 nan 8.230 nan 0.000 0.464 282 S N 2.390 118.094 115.700 0.007 0.000 2.576 282 S HA 0.212 4.682 4.470 0.001 0.000 0.272 282 S C -0.303 174.290 174.600 -0.010 0.000 1.352 282 S CA -0.474 57.721 58.200 -0.008 0.000 1.021 282 S CB 0.656 63.842 63.200 -0.023 0.000 0.887 282 S HN 0.397 nan 8.310 nan 0.000 0.542 283 K N 0.672 121.059 120.400 -0.022 0.000 2.378 283 K HA 0.481 4.801 4.320 0.001 0.000 0.252 283 K C -1.245 175.308 176.600 -0.078 0.000 0.931 283 K CA -0.697 55.546 56.287 -0.073 0.000 0.794 283 K CB 1.609 34.017 32.500 -0.153 0.000 1.181 283 K HN 0.333 nan 8.250 nan 0.000 0.425 284 V N 3.307 123.176 119.914 -0.076 0.000 2.540 284 V HA -0.025 4.096 4.120 0.001 0.000 0.297 284 V C 1.040 177.127 176.094 -0.011 0.000 1.024 284 V CA 0.184 62.456 62.300 -0.046 0.000 1.105 284 V CB 0.460 32.255 31.823 -0.048 0.000 0.938 284 V HN 0.772 nan 8.190 nan 0.000 0.482 285 V N 2.794 122.727 119.914 0.032 0.000 3.562 285 V HA 0.371 4.491 4.120 0.001 0.000 0.270 285 V C 0.265 176.430 176.094 0.118 0.000 1.418 285 V CA 0.050 62.434 62.300 0.140 0.000 1.033 285 V CB 0.822 32.716 31.823 0.119 0.000 0.820 285 V HN 0.455 nan 8.190 nan 0.000 0.441 286 V N 2.067 121.981 119.914 0.000 0.000 2.443 286 V HA 0.439 4.560 4.120 0.001 0.000 0.293 286 V C -1.660 174.386 176.094 -0.080 0.000 1.021 286 V CA -1.099 61.142 62.300 -0.098 0.000 0.848 286 V CB 1.735 33.404 31.823 -0.257 0.000 0.998 286 V HN 0.109 nan 8.190 nan 0.000 0.424 287 P HA -0.079 nan 4.420 nan 0.000 0.215 287 P C -0.303 177.038 177.300 0.067 0.000 1.157 287 P CA 1.259 64.322 63.100 -0.061 0.000 0.868 287 P CB 0.286 31.843 31.700 -0.239 0.000 0.788 288 W N -0.533 120.659 121.300 -0.181 0.000 3.479 288 W HA 0.452 5.112 4.660 0.001 0.000 0.304 288 W C -2.020 174.444 176.519 -0.092 0.000 1.243 288 W CA -0.830 56.440 57.345 -0.125 0.000 1.202 288 W CB 1.361 30.742 29.460 -0.131 0.000 1.346 288 W HN -0.237 nan 8.180 nan 0.000 0.539 289 V N 3.330 122.697 119.914 -0.911 0.000 2.925 289 V HA 0.788 4.909 4.120 0.001 0.000 0.311 289 V C -2.676 172.563 176.094 -1.425 0.000 1.104 289 V CA -2.573 59.150 62.300 -0.961 0.000 0.954 289 V CB 1.920 33.553 31.823 -0.316 0.000 1.022 289 V HN 0.447 nan 8.190 nan 0.000 0.427 290 P HA 0.255 nan 4.420 nan 0.000 0.276 290 P C -0.772 176.427 177.300 -0.169 0.000 1.252 290 P CA -0.353 62.331 63.100 -0.692 0.000 0.802 290 P CB 0.635 32.150 31.700 -0.309 0.000 1.035 291 N N 1.565 120.292 118.700 0.044 0.000 2.470 291 N HA 0.078 4.818 4.740 0.001 0.000 0.268 291 N C -0.169 175.245 175.510 -0.161 0.000 1.136 291 N CA 0.368 53.512 53.050 0.157 0.000 0.961 291 N CB 0.229 38.941 38.487 0.376 0.000 1.067 291 N HN 0.393 nan 8.380 nan 0.000 0.468 292 E N 2.176 122.006 120.200 -0.617 0.000 3.386 292 E HA 0.246 4.596 4.350 0.001 0.000 0.236 292 E C -2.451 173.543 176.600 -1.011 0.000 1.227 292 E CA -1.462 54.599 56.400 -0.564 0.000 0.970 292 E CB 1.045 30.566 29.700 -0.299 0.000 1.343 292 E HN 0.343 nan 8.360 nan 0.000 0.397 293 P HA -0.000 nan 4.420 nan 0.000 0.269 293 P C -1.772 175.231 177.300 -0.494 0.000 1.217 293 P CA -0.841 61.523 63.100 -1.227 0.000 0.783 293 P CB 0.340 31.726 31.700 -0.524 0.000 0.898 294 P HA 0.157 nan 4.420 nan 0.000 0.261 294 P C 0.725 178.100 177.300 0.125 0.000 1.268 294 P CA 0.681 63.716 63.100 -0.109 0.000 0.833 294 P CB 0.585 32.313 31.700 0.047 0.000 1.231 295 R N -1.691 118.826 120.500 0.028 0.000 2.404 295 R HA 0.104 4.444 4.340 0.001 0.000 0.237 295 R C 0.236 176.725 176.300 0.315 0.000 0.907 295 R CA -0.204 56.015 56.100 0.198 0.000 1.063 295 R CB -0.215 30.130 30.300 0.076 0.000 1.134 295 R HN 0.216 nan 8.270 nan 0.000 0.529 296 W N 2.154 123.445 121.300 -0.016 0.000 7.223 296 W HA -0.125 4.535 4.660 0.001 0.000 0.419 296 W C -1.601 174.896 176.519 -0.037 0.000 1.661 296 W CA -0.065 57.259 57.345 -0.035 0.000 1.173 296 W CB -1.131 28.294 29.460 -0.058 0.000 2.887 296 W HN 0.135 nan 8.180 nan 0.000 1.606 297 P HA -0.179 nan 4.420 nan 0.000 0.217 297 P C 1.550 178.865 177.300 0.025 0.000 1.151 297 P CA 2.086 65.216 63.100 0.049 0.000 0.828 297 P CB 0.056 31.761 31.700 0.008 0.000 0.788 298 T N 1.377 115.948 114.554 0.027 0.000 2.674 298 T HA -0.143 4.208 4.350 0.001 0.000 0.265 298 T C 1.891 176.657 174.700 0.110 0.000 1.039 298 T CA 1.047 63.166 62.100 0.031 0.000 1.150 298 T CB -1.046 67.853 68.868 0.053 0.000 0.864 298 T HN 0.066 nan 8.240 nan 0.000 0.427 299 L N 1.251 122.551 121.223 0.128 0.000 2.012 299 L HA -0.124 4.216 4.340 0.001 0.000 0.210 299 L C 2.470 179.402 176.870 0.103 0.000 1.073 299 L CA 1.483 56.400 54.840 0.128 0.000 0.748 299 L CB -0.486 41.620 42.059 0.079 0.000 0.891 299 L HN 0.088 nan 8.230 nan 0.000 0.431 300 V N 0.416 120.378 119.914 0.081 0.000 2.343 300 V HA -0.336 3.784 4.120 0.001 0.000 0.247 300 V C 2.651 178.761 176.094 0.027 0.000 1.051 300 V CA 2.268 64.599 62.300 0.050 0.000 1.036 300 V CB -0.724 31.134 31.823 0.058 0.000 0.654 300 V HN 0.511 nan 8.190 nan 0.000 0.451 301 K N -0.840 119.548 120.400 -0.020 0.000 2.044 301 K HA -0.245 4.076 4.320 0.001 0.000 0.210 301 K C 2.169 178.685 176.600 -0.140 0.000 1.049 301 K CA 2.250 58.468 56.287 -0.115 0.000 0.927 301 K CB -0.355 32.008 32.500 -0.228 0.000 0.713 301 K HN 0.555 nan 8.250 nan 0.000 0.443 302 Y N 0.114 120.422 120.300 0.013 0.000 2.200 302 Y HA -0.205 4.345 4.550 0.000 0.000 0.290 302 Y C 2.312 178.222 175.900 0.016 0.000 1.137 302 Y CA 0.868 58.976 58.100 0.014 0.000 1.163 302 Y CB -0.105 38.360 38.460 0.008 0.000 0.988 302 Y HN -0.138 nan 8.280 nan 0.000 0.518 303 V N 0.622 120.627 119.914 0.151 0.000 2.287 303 V HA -0.360 3.760 4.120 0.001 0.000 0.248 303 V C 2.342 178.476 176.094 0.066 0.000 1.053 303 V CA 2.308 64.658 62.300 0.083 0.000 1.027 303 V CB -0.587 31.258 31.823 0.037 0.000 0.646 303 V HN 0.351 nan 8.190 nan 0.000 0.447 304 K N -0.268 120.166 120.400 0.056 0.000 2.097 304 K HA -0.260 4.060 4.320 0.001 0.000 0.205 304 K C 2.288 178.917 176.600 0.049 0.000 1.050 304 K CA 1.873 58.193 56.287 0.054 0.000 0.938 304 K CB -0.141 32.395 32.500 0.060 0.000 0.718 304 K HN 0.542 nan 8.250 nan 0.000 0.442 305 Q N 0.699 120.524 119.800 0.042 0.000 2.061 305 Q HA -0.176 4.164 4.340 0.001 0.000 0.204 305 Q C 2.047 178.084 176.000 0.062 0.000 0.984 305 Q CA 1.999 57.827 55.803 0.041 0.000 0.846 305 Q CB -0.106 28.655 28.738 0.038 0.000 0.902 305 Q HN 0.403 nan 8.270 nan 0.000 0.421 306 I N 0.445 121.072 120.570 0.095 0.000 2.179 306 I HA -0.302 3.869 4.170 0.001 0.000 0.242 306 I C 2.437 178.632 176.117 0.130 0.000 1.088 306 I CA 0.953 62.321 61.300 0.112 0.000 1.357 306 I CB -0.264 37.828 38.000 0.153 0.000 1.051 306 I HN 0.338 nan 8.210 nan 0.000 0.409 307 L N 0.604 121.886 121.223 0.099 0.000 2.046 307 L HA -0.226 4.115 4.340 0.001 0.000 0.208 307 L C 2.529 179.453 176.870 0.090 0.000 1.077 307 L CA 1.702 56.620 54.840 0.130 0.000 0.747 307 L CB -0.299 41.772 42.059 0.020 0.000 0.896 307 L HN 0.214 nan 8.230 nan 0.000 0.432 308 E N -0.129 120.082 120.200 0.018 0.000 2.077 308 E HA -0.246 4.104 4.350 0.001 0.000 0.193 308 E C 2.152 178.701 176.600 -0.085 0.000 0.989 308 E CA 1.144 57.527 56.400 -0.029 0.000 0.800 308 E CB -0.221 29.487 29.700 0.012 0.000 0.746 308 E HN 0.699 nan 8.360 nan 0.000 0.452 309 A N 0.990 123.786 122.820 -0.041 0.000 1.873 309 A HA -0.181 4.139 4.320 0.001 0.000 0.215 309 A C 1.882 179.282 177.584 -0.307 0.000 1.186 309 A CA 1.290 53.287 52.037 -0.067 0.000 0.616 309 A CB -1.033 17.995 19.000 0.047 0.000 0.823 309 A HN 0.538 nan 8.150 nan 0.000 0.442 310 W N 0.969 121.949 121.300 -0.533 0.000 2.333 310 W HA -0.174 4.486 4.660 0.000 0.000 0.316 310 W C 2.250 178.303 176.519 -0.776 0.000 1.215 310 W CA 2.403 59.130 57.345 -1.031 0.000 1.278 310 W CB -0.409 28.725 29.460 -0.543 0.000 1.154 310 W HN 0.316 nan 8.180 nan 0.000 0.486 311 A N 0.664 122.927 122.820 -0.928 0.000 2.019 311 A HA 0.039 4.360 4.320 0.001 0.000 0.219 311 A C 2.075 179.220 177.584 -0.732 0.000 1.164 311 A CA 2.152 53.499 52.037 -1.150 0.000 0.644 311 A CB -1.392 17.189 19.000 -0.699 0.000 0.805 311 A HN 0.520 nan 8.150 nan 0.000 0.449 312 A N -0.427 122.087 122.820 -0.510 0.000 2.016 312 A HA -0.050 4.270 4.320 0.001 0.000 0.217 312 A C 1.748 179.134 177.584 -0.329 0.000 1.162 312 A CA 1.326 53.168 52.037 -0.324 0.000 0.662 312 A CB -0.235 18.655 19.000 -0.183 0.000 0.812 312 A HN 0.572 nan 8.150 nan 0.000 0.450 313 N N -0.649 117.759 118.700 -0.487 0.000 2.257 313 N HA 0.191 4.931 4.740 0.001 0.000 0.200 313 N C 0.511 175.760 175.510 -0.435 0.000 1.163 313 N CA 0.592 53.451 53.050 -0.319 0.000 0.891 313 N CB 0.235 38.724 38.487 0.003 0.000 1.067 313 N HN 0.352 nan 8.380 nan 0.000 0.497 314 A N 1.735 124.058 122.820 -0.827 0.000 2.511 314 A HA 0.157 4.477 4.320 0.001 0.000 0.242 314 A C 0.515 177.908 177.584 -0.319 0.000 1.069 314 A CA -0.090 51.583 52.037 -0.606 0.000 0.763 314 A CB 0.171 18.632 19.000 -0.898 0.000 1.001 314 A HN 0.131 nan 8.150 nan 0.000 0.498 315 N N 1.284 119.906 118.700 -0.129 0.000 2.399 315 N HA 0.083 4.823 4.740 0.001 0.000 0.250 315 N C 0.146 175.594 175.510 -0.104 0.000 1.272 315 N CA -0.155 52.845 53.050 -0.084 0.000 0.928 315 N CB 0.498 38.983 38.487 -0.002 0.000 1.158 315 N HN 0.710 nan 8.380 nan 0.000 0.463 316 K N 0.817 121.146 120.400 -0.119 0.000 2.472 316 K HA -0.134 4.186 4.320 0.001 0.000 0.280 316 K C -0.255 176.244 176.600 -0.168 0.000 1.028 316 K CA 0.483 56.637 56.287 -0.221 0.000 1.045 316 K CB 0.017 32.342 32.500 -0.291 0.000 0.902 316 K HN 0.592 nan 8.250 nan 0.000 0.478 317 H N 0.190 119.282 119.070 0.037 0.000 4.059 317 H HA -0.180 4.376 4.556 0.001 0.000 0.139 317 H C -0.409 174.904 175.328 -0.025 0.000 0.756 317 H CA 1.199 57.251 56.048 0.007 0.000 1.257 317 H CB -0.800 29.000 29.762 0.064 0.000 0.775 317 H HN 0.789 nan 8.280 nan 0.000 0.511 318 E N 2.729 122.991 120.200 0.103 0.000 1.858 318 E HA 0.189 4.540 4.350 0.001 0.000 0.267 318 E C 0.306 177.053 176.600 0.246 0.000 1.215 318 E CA -0.160 56.326 56.400 0.143 0.000 0.952 318 E CB 0.352 30.138 29.700 0.144 0.000 1.058 318 E HN 0.244 nan 8.360 nan 0.000 0.407 319 R N 2.445 123.012 120.500 0.112 0.000 2.738 319 R HA 0.063 4.403 4.340 0.001 0.000 0.275 319 R C 1.585 177.848 176.300 -0.062 0.000 1.121 319 R CA -0.414 55.678 56.100 -0.014 0.000 1.207 319 R CB 0.411 30.601 30.300 -0.183 0.000 1.141 319 R HN 0.580 nan 8.270 nan 0.000 0.571 320 L N 0.896 121.814 121.223 -0.510 0.000 1.990 320 L HA -0.252 4.089 4.340 0.001 0.000 0.213 320 L C 2.178 179.022 176.870 -0.043 0.000 1.072 320 L CA 1.568 56.191 54.840 -0.362 0.000 0.755 320 L CB -0.259 41.498 42.059 -0.505 0.000 0.889 320 L HN 0.643 nan 8.230 nan 0.000 0.432 321 I N 0.015 120.507 120.570 -0.129 0.000 2.361 321 I HA -0.282 3.888 4.170 0.001 0.000 0.251 321 I C 2.227 178.285 176.117 -0.099 0.000 1.133 321 I CA 1.575 62.793 61.300 -0.138 0.000 1.413 321 I CB -0.266 37.673 38.000 -0.101 0.000 1.073 321 I HN 0.339 nan 8.210 nan 0.000 0.424 322 E N -0.877 119.313 120.200 -0.017 0.000 2.072 322 E HA -0.274 4.077 4.350 0.001 0.000 0.191 322 E C 1.834 178.494 176.600 0.100 0.000 0.985 322 E CA 1.422 57.838 56.400 0.028 0.000 0.801 322 E CB -0.488 29.244 29.700 0.053 0.000 0.750 322 E HN 0.654 nan 8.360 nan 0.000 0.452 323 W N 1.543 122.834 121.300 -0.015 0.000 2.318 323 W HA -0.238 4.422 4.660 0.000 0.000 0.313 323 W C 1.933 178.406 176.519 -0.077 0.000 1.221 323 W CA 1.340 58.701 57.345 0.027 0.000 1.266 323 W CB -0.573 29.006 29.460 0.197 0.000 1.150 323 W HN -0.168 nan 8.180 nan 0.000 0.496 324 V N 1.071 120.828 119.914 -0.263 0.000 2.427 324 V HA -0.276 3.844 4.120 0.001 0.000 0.248 324 V C 2.165 177.963 176.094 -0.494 0.000 1.051 324 V CA 2.255 64.158 62.300 -0.661 0.000 1.048 324 V CB -1.074 30.066 31.823 -1.138 0.000 0.666 324 V HN 0.015 nan 8.190 nan 0.000 0.456 325 D N 0.088 120.309 120.400 -0.298 0.000 2.149 325 D HA -0.240 4.400 4.640 0.001 0.000 0.194 325 D C 2.256 178.467 176.300 -0.148 0.000 1.001 325 D CA 1.809 55.700 54.000 -0.180 0.000 0.849 325 D CB -0.208 40.536 40.800 -0.092 0.000 0.939 325 D HN 0.414 nan 8.370 nan 0.000 0.449 326 R N 0.449 120.874 120.500 -0.125 0.000 2.057 326 R HA -0.042 4.299 4.340 0.001 0.000 0.229 326 R C 2.488 178.707 176.300 -0.135 0.000 1.136 326 R CA 1.226 57.277 56.100 -0.082 0.000 0.952 326 R CB -0.096 30.204 30.300 0.001 0.000 0.848 326 R HN 0.347 nan 8.270 nan 0.000 0.430 327 I N -2.870 117.549 120.570 -0.251 0.000 3.462 327 I HA 0.405 4.576 4.170 0.001 0.000 0.290 327 I C 0.528 176.505 176.117 -0.233 0.000 1.236 327 I CA 0.357 61.507 61.300 -0.250 0.000 1.418 327 I CB 0.582 38.360 38.000 -0.371 0.000 1.102 327 I HN 0.276 nan 8.210 nan 0.000 0.441 328 G N 0.550 109.163 108.800 -0.311 0.000 2.675 328 G HA2 -0.242 3.718 3.960 0.001 0.000 0.686 328 G HA3 -0.242 3.718 3.960 0.001 0.000 0.686 328 G C -0.460 174.307 174.900 -0.222 0.000 1.215 328 G CA -0.213 44.746 45.100 -0.235 0.000 0.777 328 G HN 0.429 nan 8.290 nan 0.000 0.638 329 W N 0.326 121.626 121.300 -0.001 0.000 2.374 329 W HA 0.073 4.733 4.660 0.001 0.000 0.288 329 W C 2.494 179.174 176.519 0.268 0.000 1.218 329 W CA 1.330 58.763 57.345 0.146 0.000 1.245 329 W CB -0.047 29.498 29.460 0.141 0.000 1.126 329 W HN 0.833 nan 8.180 nan 0.000 0.545 330 E N 0.337 120.714 120.200 0.295 0.000 2.049 330 E HA -0.222 4.129 4.350 0.001 0.000 0.198 330 E C 2.100 178.810 176.600 0.184 0.000 1.007 330 E CA 1.426 57.938 56.400 0.187 0.000 0.809 330 E CB -0.438 29.302 29.700 0.066 0.000 0.749 330 E HN 0.077 nan 8.360 nan 0.000 0.450 331 R N -0.180 120.371 120.500 0.085 0.000 2.115 331 R HA -0.027 4.313 4.340 0.001 0.000 0.226 331 R C 2.310 178.604 176.300 -0.010 0.000 1.100 331 R CA 0.841 56.952 56.100 0.017 0.000 0.980 331 R CB -0.782 29.480 30.300 -0.064 0.000 0.875 331 R HN 0.290 nan 8.270 nan 0.000 0.445 332 F N 0.893 120.738 119.950 -0.175 0.000 2.069 332 F HA -0.238 4.290 4.527 0.000 0.000 0.298 332 F C 1.891 177.673 175.800 -0.031 0.000 1.113 332 F CA 1.550 59.390 58.000 -0.267 0.000 1.214 332 F CB -0.428 38.344 39.000 -0.380 0.000 0.978 332 F HN -0.155 nan 8.300 nan 0.000 0.474 333 F N 1.088 121.196 119.950 0.263 0.000 2.171 333 F HA -0.142 4.386 4.527 0.001 0.000 0.300 333 F C 2.382 178.204 175.800 0.036 0.000 1.090 333 F CA 1.817 59.925 58.000 0.181 0.000 1.293 333 F CB -0.705 38.485 39.000 0.316 0.000 1.013 333 F HN 0.072 nan 8.300 nan 0.000 0.486 334 E N 0.239 120.554 120.200 0.191 0.000 2.031 334 E HA -0.197 4.153 4.350 0.001 0.000 0.193 334 E C 2.263 178.888 176.600 0.042 0.000 0.994 334 E CA 1.329 57.793 56.400 0.107 0.000 0.800 334 E CB -0.391 29.362 29.700 0.089 0.000 0.752 334 E HN 0.369 nan 8.360 nan 0.000 0.447 335 L N 0.750 121.972 121.223 -0.001 0.000 2.141 335 L HA -0.111 4.229 4.340 0.001 0.000 0.209 335 L C 2.584 179.448 176.870 -0.010 0.000 1.094 335 L CA 1.378 56.238 54.840 0.032 0.000 0.763 335 L CB -0.517 41.625 42.059 0.139 0.000 0.908 335 L HN 0.295 nan 8.230 nan 0.000 0.437 336 T N -3.871 110.585 114.554 -0.162 0.000 3.100 336 T HA 0.167 4.517 4.350 0.001 0.000 0.253 336 T C 1.486 176.165 174.700 -0.034 0.000 1.118 336 T CA 0.408 62.403 62.100 -0.176 0.000 1.058 336 T CB 0.238 68.800 68.868 -0.511 0.000 0.953 336 T HN 0.439 nan 8.240 nan 0.000 0.515 337 G N 1.347 110.158 108.800 0.019 0.000 2.179 337 G HA2 -0.221 3.739 3.960 0.001 0.000 0.257 337 G HA3 -0.221 3.739 3.960 0.001 0.000 0.257 337 G C -0.082 174.915 174.900 0.162 0.000 1.010 337 G CA 0.279 45.435 45.100 0.094 0.000 0.736 337 G HN 0.628 nan 8.290 nan 0.000 0.513 338 L N -0.106 121.225 121.223 0.179 0.000 2.357 338 L HA 0.557 4.897 4.340 0.001 0.000 0.273 338 L C 0.720 177.853 176.870 0.439 0.000 1.080 338 L CA -0.722 54.291 54.840 0.288 0.000 0.803 338 L CB 1.461 43.660 42.059 0.234 0.000 1.174 338 L HN 0.296 nan 8.230 nan 0.000 0.443 339 E N 1.813 122.224 120.200 0.352 0.000 2.197 339 E HA 0.217 4.568 4.350 0.001 0.000 0.281 339 E C -1.480 175.273 176.600 0.255 0.000 0.995 339 E CA -0.694 55.869 56.400 0.272 0.000 0.808 339 E CB 1.303 31.101 29.700 0.164 0.000 1.093 339 E HN 0.342 nan 8.360 nan 0.000 0.394 340 F N 3.845 123.735 119.950 -0.099 0.000 2.410 340 F HA 0.269 4.796 4.527 0.001 0.000 0.348 340 F C 0.011 175.744 175.800 -0.112 0.000 1.106 340 F CA 0.140 57.939 58.000 -0.334 0.000 1.163 340 F CB 0.956 39.559 39.000 -0.661 0.000 1.129 340 F HN 0.442 nan 8.300 nan 0.000 0.516 341 T N 1.354 115.597 114.554 -0.517 0.000 2.838 341 T HA 0.263 4.613 4.350 0.001 0.000 0.292 341 T C 0.383 174.840 174.700 -0.406 0.000 1.113 341 T CA -0.446 61.524 62.100 -0.217 0.000 1.008 341 T CB 1.535 70.450 68.868 0.079 0.000 1.259 341 T HN 0.533 nan 8.240 nan 0.000 0.520 342 Q N 0.259 119.914 119.800 -0.241 0.000 2.234 342 Q HA -0.151 4.190 4.340 0.001 0.000 0.206 342 Q C 1.396 177.222 176.000 -0.289 0.000 0.980 342 Q CA 2.176 57.828 55.803 -0.251 0.000 0.869 342 Q CB -1.289 27.323 28.738 -0.211 0.000 0.912 342 Q HN 0.905 nan 8.270 nan 0.000 0.436 343 H N 0.613 119.564 119.070 -0.200 0.000 2.390 343 H HA -0.089 4.467 4.556 0.001 0.000 0.298 343 H C 1.417 176.627 175.328 -0.197 0.000 1.106 343 H CA 1.700 57.656 56.048 -0.153 0.000 1.297 343 H CB -0.187 29.505 29.762 -0.117 0.000 1.375 343 H HN 0.222 nan 8.280 nan 0.000 0.509 344 L N 0.441 121.517 121.223 -0.245 0.000 2.554 344 L HA 0.096 4.436 4.340 0.001 0.000 0.226 344 L C 0.269 177.025 176.870 -0.190 0.000 1.137 344 L CA -0.040 54.621 54.840 -0.298 0.000 0.863 344 L CB -0.037 41.660 42.059 -0.603 0.000 0.985 344 L HN 0.186 nan 8.230 nan 0.000 0.451 345 I N 0.991 121.475 120.570 -0.143 0.000 2.436 345 I HA -0.014 4.156 4.170 0.001 0.000 0.289 345 I C 0.295 176.398 176.117 -0.023 0.000 1.083 345 I CA -0.229 61.062 61.300 -0.015 0.000 1.372 345 I CB 0.297 38.307 38.000 0.016 0.000 1.408 345 I HN -0.028 nan 8.210 nan 0.000 0.516 346 D N 6.514 126.908 120.400 -0.011 0.000 2.487 346 D HA -0.047 4.594 4.640 0.001 0.000 0.243 346 D C 0.242 176.552 176.300 0.016 0.000 1.154 346 D CA 0.273 54.274 54.000 0.001 0.000 0.876 346 D CB 0.730 41.532 40.800 0.003 0.000 1.161 346 D HN 0.585 nan 8.370 nan 0.000 0.478 347 D N 2.098 122.518 120.400 0.034 0.000 2.582 347 D HA -0.055 4.585 4.640 0.001 0.000 0.246 347 D C -0.232 176.108 176.300 0.066 0.000 1.334 347 D CA -0.516 53.501 54.000 0.028 0.000 0.805 347 D CB -1.119 39.681 40.800 0.001 0.000 1.087 347 D HN 0.250 nan 8.370 nan 0.000 0.499 348 Y N 2.013 122.282 120.300 -0.052 0.000 2.620 348 Y HA 0.264 4.814 4.550 0.001 0.000 0.352 348 Y C 1.540 177.404 175.900 -0.058 0.000 1.140 348 Y CA -0.585 57.479 58.100 -0.059 0.000 1.529 348 Y CB 0.664 39.088 38.460 -0.060 0.000 1.321 348 Y HN -0.193 nan 8.280 nan 0.000 0.501 349 R N 3.808 124.173 120.500 -0.225 0.000 2.115 349 R HA -0.086 4.254 4.340 0.001 0.000 0.226 349 R C 1.786 177.951 176.300 -0.226 0.000 1.100 349 R CA 1.601 57.593 56.100 -0.179 0.000 0.980 349 R CB -0.521 29.686 30.300 -0.155 0.000 0.875 349 R HN 0.884 nan 8.270 nan 0.000 0.445 350 I N 0.375 120.709 120.570 -0.392 0.000 2.493 350 I HA -0.122 4.048 4.170 0.001 0.000 0.254 350 I C -0.247 175.741 176.117 -0.214 0.000 1.160 350 I CA 0.810 61.923 61.300 -0.312 0.000 1.445 350 I CB -0.039 37.724 38.000 -0.395 0.000 1.086 350 I HN 0.086 nan 8.210 nan 0.000 0.433 351 T N 4.611 119.067 114.554 -0.164 0.000 2.888 351 T HA 0.146 4.497 4.350 0.001 0.000 0.301 351 T C -2.118 172.474 174.700 -0.180 0.000 1.001 351 T CA -0.796 61.239 62.100 -0.108 0.000 1.147 351 T CB 0.388 69.269 68.868 0.021 0.000 0.931 351 T HN 0.249 nan 8.240 nan 0.000 0.541 352 P HA 0.134 nan 4.420 nan 0.000 0.281 352 P C 0.229 177.255 177.300 -0.457 0.000 1.252 352 P CA -0.610 62.153 63.100 -0.561 0.000 0.778 352 P CB 0.733 31.656 31.700 -1.295 0.000 0.895 353 Y N 3.973 124.057 120.300 -0.360 0.000 2.241 353 Y HA -0.300 4.251 4.550 0.001 0.000 0.286 353 Y C 1.972 177.753 175.900 -0.199 0.000 1.166 353 Y CA 1.876 59.852 58.100 -0.205 0.000 1.203 353 Y CB -0.627 37.772 38.460 -0.103 0.000 0.977 353 Y HN 0.309 nan 8.280 nan 0.000 0.529 354 F N -1.878 118.087 119.950 0.026 0.000 2.333 354 F HA -0.174 4.354 4.527 0.001 0.000 0.300 354 F C 2.007 177.480 175.800 -0.546 0.000 1.083 354 F CA 0.831 58.746 58.000 -0.141 0.000 1.395 354 F CB -2.047 36.914 39.000 -0.065 0.000 1.056 354 F HN 0.140 nan 8.300 nan 0.000 0.529 355 Y N 2.657 122.622 120.300 -0.558 0.000 2.256 355 Y HA -0.216 4.335 4.550 0.001 0.000 0.288 355 Y C 2.687 178.385 175.900 -0.336 0.000 1.155 355 Y CA 1.458 59.227 58.100 -0.553 0.000 1.203 355 Y CB -0.987 37.245 38.460 -0.380 0.000 0.980 355 Y HN 0.277 nan 8.280 nan 0.000 0.530 356 S N -0.684 114.676 115.700 -0.567 0.000 2.474 356 S HA -0.158 4.313 4.470 0.001 0.000 0.235 356 S C 1.364 175.748 174.600 -0.361 0.000 0.997 356 S CA 1.358 59.226 58.200 -0.554 0.000 0.949 356 S CB -0.448 62.356 63.200 -0.661 0.000 0.766 356 S HN 0.710 nan 8.310 nan 0.000 0.517 357 E N -0.221 119.849 120.200 -0.217 0.000 2.481 357 E HA 0.267 4.618 4.350 0.001 0.000 0.198 357 E C -0.606 176.145 176.600 0.251 0.000 1.027 357 E CA -0.408 56.009 56.400 0.028 0.000 0.900 357 E CB 0.191 29.977 29.700 0.143 0.000 0.993 357 E HN 0.415 nan 8.360 nan 0.000 0.482 358 F N 1.412 121.314 119.950 -0.081 0.000 2.382 358 F HA 0.263 4.790 4.527 0.001 0.000 0.331 358 F C 0.967 176.717 175.800 -0.085 0.000 1.121 358 F CA -1.288 56.689 58.000 -0.038 0.000 1.183 358 F CB 0.425 39.465 39.000 0.065 0.000 1.207 358 F HN -0.202 nan 8.300 nan 0.000 0.555 359 R N 1.782 122.360 120.500 0.129 0.000 2.296 359 R HA 0.532 4.872 4.340 0.001 0.000 0.327 359 R C -0.556 175.797 176.300 0.089 0.000 1.137 359 R CA -0.263 55.875 56.100 0.064 0.000 1.020 359 R CB -0.001 30.319 30.300 0.033 0.000 1.110 359 R HN 0.659 nan 8.270 nan 0.000 0.499 360 A N 3.493 126.351 122.820 0.065 0.000 3.202 360 A HA 0.258 4.578 4.320 0.001 0.000 0.258 360 A C -0.329 177.300 177.584 0.076 0.000 1.572 360 A CA 0.002 52.099 52.037 0.099 0.000 1.241 360 A CB -0.041 19.003 19.000 0.073 0.000 1.127 360 A HN 0.624 nan 8.150 nan 0.000 0.648 361 S N -0.999 114.749 115.700 0.081 0.000 2.614 361 S HA 0.297 4.768 4.470 0.001 0.000 0.280 361 S C 0.475 175.126 174.600 0.084 0.000 1.111 361 S CA 0.320 58.554 58.200 0.057 0.000 0.847 361 S CB 0.305 63.520 63.200 0.026 0.000 1.079 361 S HN 1.006 nan 8.310 nan 0.000 0.452 362 T N 0.523 115.090 114.554 0.021 0.000 3.144 362 T HA 0.269 4.620 4.350 0.001 0.000 0.249 362 T C 0.313 174.816 174.700 -0.329 0.000 1.089 362 T CA 0.121 62.193 62.100 -0.046 0.000 0.989 362 T CB -0.379 68.441 68.868 -0.079 0.000 0.992 362 T HN 0.581 nan 8.240 nan 0.000 0.540 363 Q N 1.856 121.542 119.800 -0.190 0.000 2.344 363 Q HA 0.525 4.865 4.340 0.001 0.000 0.253 363 Q C -0.997 174.903 176.000 -0.167 0.000 1.050 363 Q CA -0.449 55.198 55.803 -0.261 0.000 0.912 363 Q CB -0.024 28.636 28.738 -0.129 0.000 1.258 363 Q HN 0.743 nan 8.270 nan 0.000 0.443 364 F N -1.295 118.507 119.950 -0.247 0.000 2.686 364 F HA 0.570 5.097 4.527 0.000 0.000 0.311 364 F C -0.888 174.688 175.800 -0.373 0.000 1.128 364 F CA -1.633 56.206 58.000 -0.268 0.000 0.946 364 F CB 1.162 39.992 39.000 -0.282 0.000 1.336 364 F HN -0.046 nan 8.300 nan 0.000 0.457 365 K N 1.115 121.502 120.400 -0.022 0.000 2.144 365 K HA 0.307 4.628 4.320 0.001 0.000 0.270 365 K C -1.058 175.548 176.600 0.009 0.000 1.005 365 K CA -0.402 55.845 56.287 -0.067 0.000 0.932 365 K CB 1.085 33.594 32.500 0.015 0.000 1.021 365 K HN 0.640 nan 8.250 nan 0.000 0.462 366 W N 0.000 121.385 121.300 0.141 0.000 2.388 366 W HA 0.000 4.660 4.660 0.000 0.000 0.303 366 W CA 0.000 57.429 57.345 0.140 0.000 1.226 366 W CB 0.000 29.517 29.460 0.096 0.000 1.126 366 W HN 0.000 nan 8.180 nan 0.000 0.535