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 3cic_1_B DATA FIRST_RESID 58 DATA SEQUENCE GSFVEMVDNL RGKSGQGYYV EMTVGSPPQT LNILVDTGSS NFAVGAAPHP DATA SEQUENCE FLHRYYQRQL SSTYRDLRKG VYVPYTQGKW EGELGTDLVS IPHGPNVTVR DATA SEQUENCE ANIAAITESD KFFINGSNWE GILGLAYAEI ARPDDSLEPF FDSLVKQTHV DATA SEQUENCE PNLFSLQLcG AGFPLNQSEV LASVGGSMII GGIDHSLYTG SLWYTPIRRE DATA SEQUENCE WYYEVIIVRV EINGQDLKMD cKEYNYDKSI VDSGTTNLRL PKKVFEAAVK DATA SEQUENCE SIKAASSTEK FPDGFWLGEQ LVcWQAGTTP WNIFPVISLY LMGEVTNQSF DATA SEQUENCE RITILPQQYL RPVEDVATSQ DDcYKFAISQ SSTGTVMGAV IMEGFYVVFD DATA SEQUENCE RARKRIGFAV SAcHVHDEFR TAAVEGPFVT LDMEDcGYN 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 58 G HA2 0.000 nan 3.960 nan 0.000 0.244 58 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 58 G C 0.000 174.940 174.900 0.067 0.000 0.946 58 G CA 0.000 45.067 45.100 -0.054 0.000 0.502 59 S N -0.168 115.479 115.700 -0.088 0.000 2.619 59 S HA 0.743 5.212 4.470 -0.000 0.000 0.280 59 S C -1.343 173.135 174.600 -0.203 0.000 1.150 59 S CA -0.729 57.475 58.200 0.007 0.000 0.978 59 S CB 1.465 64.642 63.200 -0.038 0.000 1.041 59 S HN 0.207 nan 8.310 nan 0.000 0.485 60 F N 2.271 122.260 119.950 0.066 0.000 2.523 60 F HA 0.359 4.886 4.527 -0.000 0.000 0.322 60 F C 1.193 177.030 175.800 0.062 0.000 1.361 60 F CA -1.133 56.910 58.000 0.072 0.000 1.151 60 F CB 0.577 39.637 39.000 0.101 0.000 1.391 60 F HN 0.482 nan 8.300 nan 0.000 0.566 61 V N 0.651 120.647 119.914 0.136 0.000 2.527 61 V HA -0.295 3.824 4.120 -0.000 0.000 0.255 61 V C 2.456 178.620 176.094 0.116 0.000 1.081 61 V CA 2.259 64.619 62.300 0.100 0.000 1.092 61 V CB -0.376 31.477 31.823 0.049 0.000 0.673 61 V HN 0.597 nan 8.190 nan 0.000 0.470 62 E N 0.041 120.326 120.200 0.141 0.000 2.274 62 E HA -0.172 4.178 4.350 -0.000 0.000 0.194 62 E C 1.802 178.512 176.600 0.183 0.000 0.996 62 E CA 1.280 57.772 56.400 0.154 0.000 0.840 62 E CB -0.301 29.483 29.700 0.140 0.000 0.772 62 E HN 0.617 nan 8.360 nan 0.000 0.491 63 M N 0.634 120.349 119.600 0.192 0.000 2.367 63 M HA 0.159 4.639 4.480 -0.000 0.000 0.256 63 M C 0.266 176.634 176.300 0.114 0.000 1.091 63 M CA -0.147 55.252 55.300 0.166 0.000 1.049 63 M CB 1.278 33.980 32.600 0.170 0.000 1.406 63 M HN -0.221 nan 8.290 nan 0.000 0.498 64 V N 2.965 122.945 119.914 0.111 0.000 2.673 64 V HA -0.087 4.033 4.120 -0.000 0.000 0.303 64 V C 0.181 176.286 176.094 0.018 0.000 1.046 64 V CA 0.658 62.996 62.300 0.064 0.000 1.126 64 V CB 0.111 31.970 31.823 0.061 0.000 0.934 64 V HN 0.556 nan 8.190 nan 0.000 0.487 65 D N 2.706 123.105 120.400 -0.002 0.000 2.981 65 D HA -0.169 4.470 4.640 -0.000 0.000 0.223 65 D C 0.868 177.129 176.300 -0.065 0.000 1.151 65 D CA 1.226 55.206 54.000 -0.033 0.000 0.827 65 D CB -1.194 39.583 40.800 -0.037 0.000 1.101 65 D HN 0.925 nan 8.370 nan 0.000 0.426 66 N N 0.131 118.807 118.700 -0.040 0.000 2.398 66 N HA -0.015 4.725 4.740 -0.000 0.000 0.188 66 N C 0.387 175.870 175.510 -0.046 0.000 1.122 66 N CA 0.194 53.213 53.050 -0.052 0.000 0.866 66 N CB 0.161 38.677 38.487 0.050 0.000 0.970 66 N HN 0.352 nan 8.380 nan 0.000 0.462 67 L N 0.144 121.332 121.223 -0.057 0.000 2.331 67 L HA 0.547 4.887 4.340 -0.000 0.000 0.275 67 L C 0.311 177.093 176.870 -0.147 0.000 1.022 67 L CA -0.859 53.928 54.840 -0.089 0.000 0.812 67 L CB 1.593 43.635 42.059 -0.028 0.000 1.257 67 L HN -0.078 nan 8.230 nan 0.000 0.435 68 R N 0.451 120.724 120.500 -0.379 0.000 2.808 68 R HA 0.843 5.183 4.340 -0.000 0.000 0.272 68 R C -0.440 175.502 176.300 -0.596 0.000 0.995 68 R CA -0.528 55.284 56.100 -0.480 0.000 0.917 68 R CB 2.300 32.298 30.300 -0.504 0.000 1.217 68 R HN 0.860 nan 8.270 nan 0.000 0.471 69 G N 0.970 109.577 108.800 -0.322 0.000 2.318 69 G HA2 -0.002 3.958 3.960 -0.000 0.000 0.367 69 G HA3 -0.002 3.958 3.960 -0.000 0.000 0.367 69 G C -1.766 172.796 174.900 -0.564 0.000 1.260 69 G CA -0.530 44.375 45.100 -0.325 0.000 1.055 69 G HN 0.696 nan 8.290 nan 0.000 0.484 70 K N -2.251 117.685 120.400 -0.772 0.000 2.579 70 K HA 0.700 5.019 4.320 -0.000 0.000 0.284 70 K C 1.258 177.555 176.600 -0.504 0.000 0.990 70 K CA 0.106 56.028 56.287 -0.608 0.000 0.880 70 K CB 1.283 33.653 32.500 -0.217 0.000 1.488 70 K HN 1.330 nan 8.250 nan 0.000 0.425 71 S N 0.238 115.866 115.700 -0.120 0.000 2.374 71 S HA -0.175 4.294 4.470 -0.000 0.000 0.227 71 S C 1.897 176.506 174.600 0.015 0.000 1.037 71 S CA 1.485 59.724 58.200 0.066 0.000 1.024 71 S CB -1.019 62.266 63.200 0.142 0.000 0.861 71 S HN 0.836 nan 8.310 nan 0.000 0.456 72 G N 0.472 109.267 108.800 -0.009 0.000 2.471 72 G HA2 -0.010 3.950 3.960 -0.000 0.000 0.219 72 G HA3 -0.010 3.950 3.960 -0.000 0.000 0.219 72 G C 1.375 176.281 174.900 0.010 0.000 1.125 72 G CA 0.549 45.652 45.100 0.005 0.000 0.775 72 G HN 0.666 nan 8.290 nan 0.000 0.548 73 Q N -0.968 118.833 119.800 0.001 0.000 2.164 73 Q HA 0.388 4.728 4.340 -0.000 0.000 0.226 73 Q C 0.683 176.818 176.000 0.225 0.000 0.813 73 Q CA 0.137 55.990 55.803 0.082 0.000 0.978 73 Q CB 1.757 30.518 28.738 0.039 0.000 1.149 73 Q HN 0.436 nan 8.270 nan 0.000 0.489 74 G N 0.799 109.630 108.800 0.050 0.000 2.690 74 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.686 74 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.686 74 G C -1.306 173.527 174.900 -0.111 0.000 1.277 74 G CA -0.970 44.142 45.100 0.020 0.000 0.799 74 G HN 0.128 nan 8.290 nan 0.000 0.613 75 Y N 0.368 120.676 120.300 0.012 0.000 2.342 75 Y HA 0.657 5.207 4.550 -0.000 0.000 0.334 75 Y C 0.762 176.639 175.900 -0.039 0.000 1.067 75 Y CA -0.073 58.003 58.100 -0.040 0.000 1.128 75 Y CB 1.584 39.999 38.460 -0.074 0.000 1.200 75 Y HN 0.793 nan 8.280 nan 0.000 0.464 76 Y N 0.316 120.660 120.300 0.074 0.000 2.576 76 Y HA 0.822 5.372 4.550 -0.000 0.000 0.346 76 Y C -1.701 174.226 175.900 0.046 0.000 1.018 76 Y CA -1.718 56.386 58.100 0.007 0.000 1.050 76 Y CB 0.980 39.463 38.460 0.038 0.000 1.280 76 Y HN 0.417 nan 8.280 nan 0.000 0.474 77 V N 1.903 121.932 119.914 0.192 0.000 2.769 77 V HA 0.405 4.525 4.120 -0.000 0.000 0.312 77 V C -0.729 175.482 176.094 0.195 0.000 1.061 77 V CA -0.839 61.536 62.300 0.125 0.000 0.931 77 V CB 1.791 33.635 31.823 0.034 0.000 1.010 77 V HN 0.991 nan 8.190 nan 0.000 0.433 78 E N 5.119 125.435 120.200 0.193 0.000 2.313 78 E HA 0.496 4.845 4.350 -0.000 0.000 0.276 78 E C -0.864 175.790 176.600 0.089 0.000 1.031 78 E CA -0.256 56.249 56.400 0.175 0.000 0.857 78 E CB 0.926 30.753 29.700 0.212 0.000 1.040 78 E HN 0.682 nan 8.360 nan 0.000 0.408 79 M N 1.936 121.571 119.600 0.059 0.000 2.631 79 M HA 0.324 4.804 4.480 -0.000 0.000 0.288 79 M C -0.763 175.551 176.300 0.024 0.000 1.260 79 M CA -0.943 54.364 55.300 0.011 0.000 0.842 79 M CB 2.522 35.103 32.600 -0.031 0.000 1.743 79 M HN 0.553 nan 8.290 nan 0.000 0.461 80 T N -0.339 114.224 114.554 0.016 0.000 2.863 80 T HA 0.819 5.169 4.350 -0.000 0.000 0.285 80 T C -0.695 174.021 174.700 0.027 0.000 1.009 80 T CA -0.809 61.303 62.100 0.021 0.000 0.989 80 T CB 1.549 70.430 68.868 0.021 0.000 1.004 80 T HN 0.691 nan 8.240 nan 0.000 0.455 81 V N -0.927 118.992 119.914 0.008 0.000 2.709 81 V HA 0.984 5.104 4.120 -0.000 0.000 0.308 81 V C 0.411 176.542 176.094 0.063 0.000 1.062 81 V CA 0.163 62.451 62.300 -0.019 0.000 0.901 81 V CB 0.632 32.295 31.823 -0.267 0.000 1.003 81 V HN 2.011 nan 8.190 nan 0.000 0.425 82 G N 3.157 112.030 108.800 0.121 0.000 2.757 82 G HA2 0.131 4.091 3.960 -0.000 0.000 0.638 82 G HA3 0.131 4.091 3.960 -0.000 0.000 0.638 82 G C -0.391 174.581 174.900 0.121 0.000 1.344 82 G CA -0.293 44.918 45.100 0.184 0.000 0.855 82 G HN 1.821 nan 8.290 nan 0.000 0.537 83 S N 2.431 118.200 115.700 0.116 0.000 2.756 83 S HA 0.679 5.149 4.470 -0.000 0.000 0.303 83 S C -2.099 172.539 174.600 0.064 0.000 1.135 83 S CA -0.444 57.803 58.200 0.078 0.000 1.066 83 S CB 2.730 65.974 63.200 0.072 0.000 1.008 83 S HN 0.827 nan 8.310 nan 0.000 0.482 84 P HA 0.267 nan 4.420 nan 0.000 0.272 84 P C -2.901 174.429 177.300 0.049 0.000 1.230 84 P CA -1.553 61.572 63.100 0.041 0.000 0.788 84 P CB -0.547 31.169 31.700 0.027 0.000 0.949 85 P HA 0.020 nan 4.420 nan 0.000 0.260 85 P C -0.458 176.865 177.300 0.039 0.000 1.172 85 P CA 0.943 64.068 63.100 0.042 0.000 0.760 85 P CB 0.029 31.747 31.700 0.029 0.000 0.773 86 Q N 1.932 121.761 119.800 0.048 0.000 2.347 86 Q HA 0.272 4.612 4.340 -0.000 0.000 0.262 86 Q C -0.260 175.753 176.000 0.022 0.000 0.980 86 Q CA -0.453 55.374 55.803 0.039 0.000 0.867 86 Q CB 1.035 29.821 28.738 0.081 0.000 1.242 86 Q HN 0.341 nan 8.270 nan 0.000 0.453 87 T N 3.966 118.529 114.554 0.015 0.000 2.851 87 T HA 0.433 4.783 4.350 -0.000 0.000 0.298 87 T C -0.186 174.519 174.700 0.008 0.000 0.977 87 T CA -0.036 62.076 62.100 0.020 0.000 1.126 87 T CB 0.209 69.096 68.868 0.031 0.000 0.916 87 T HN 0.337 nan 8.240 nan 0.000 0.529 88 L N 3.484 124.718 121.223 0.018 0.000 2.445 88 L HA 0.446 4.786 4.340 -0.000 0.000 0.262 88 L C -0.185 176.713 176.870 0.047 0.000 0.974 88 L CA -1.018 53.827 54.840 0.007 0.000 0.822 88 L CB 2.271 44.326 42.059 -0.007 0.000 1.339 88 L HN 0.565 nan 8.230 nan 0.000 0.409 89 N N 2.929 121.647 118.700 0.030 0.000 2.434 89 N HA 0.519 5.259 4.740 -0.000 0.000 0.272 89 N C -1.125 174.449 175.510 0.108 0.000 1.040 89 N CA -0.537 52.555 53.050 0.071 0.000 0.956 89 N CB 1.350 39.741 38.487 -0.160 0.000 1.108 89 N HN 0.256 nan 8.380 nan 0.000 0.481 90 I N 3.019 123.682 120.570 0.154 0.000 2.418 90 I HA 0.188 4.357 4.170 -0.000 0.000 0.287 90 I C -0.190 175.915 176.117 -0.019 0.000 1.008 90 I CA -0.866 60.486 61.300 0.087 0.000 1.104 90 I CB 1.297 39.355 38.000 0.096 0.000 1.264 90 I HN 0.436 nan 8.210 nan 0.000 0.438 91 L N 7.986 129.018 121.223 -0.318 0.000 2.559 91 L HA 0.059 4.398 4.340 -0.000 0.000 0.274 91 L C -0.116 176.584 176.870 -0.284 0.000 1.205 91 L CA 0.557 55.049 54.840 -0.580 0.000 0.907 91 L CB 0.497 41.779 42.059 -1.295 0.000 1.153 91 L HN 0.332 nan 8.230 nan 0.000 0.490 92 V N 5.367 125.173 119.914 -0.179 0.000 2.405 92 V HA 0.206 4.326 4.120 -0.000 0.000 0.264 92 V C -0.173 175.836 176.094 -0.141 0.000 1.048 92 V CA -0.285 61.925 62.300 -0.150 0.000 0.966 92 V CB 0.790 32.546 31.823 -0.111 0.000 1.015 92 V HN 0.787 nan 8.190 nan 0.000 0.477 93 D N 3.416 123.737 120.400 -0.131 0.000 2.454 93 D HA 0.222 4.862 4.640 -0.000 0.000 0.247 93 D C 1.145 177.427 176.300 -0.030 0.000 1.129 93 D CA -0.220 53.741 54.000 -0.066 0.000 0.877 93 D CB 1.716 42.494 40.800 -0.036 0.000 1.082 93 D HN 0.584 nan 8.370 nan 0.000 0.537 94 T N -0.171 114.369 114.554 -0.023 0.000 3.160 94 T HA 0.125 4.475 4.350 -0.000 0.000 0.257 94 T C 1.480 176.317 174.700 0.228 0.000 1.147 94 T CA 0.312 62.446 62.100 0.056 0.000 1.064 94 T CB 0.167 68.965 68.868 -0.117 0.000 0.949 94 T HN 0.294 nan 8.240 nan 0.000 0.526 95 G N 0.821 109.722 108.800 0.168 0.000 3.337 95 G HA2 0.460 4.420 3.960 -0.000 0.000 0.246 95 G HA3 0.460 4.420 3.960 -0.000 0.000 0.246 95 G C 0.235 175.266 174.900 0.219 0.000 1.131 95 G CA 0.079 45.310 45.100 0.219 0.000 0.773 95 G HN 0.770 nan 8.290 nan 0.000 0.544 96 S N -2.105 113.689 115.700 0.155 0.000 2.688 96 S HA 0.631 5.100 4.470 -0.000 0.000 0.275 96 S C -0.073 174.573 174.600 0.076 0.000 1.175 96 S CA -0.320 57.960 58.200 0.133 0.000 0.818 96 S CB 1.718 65.103 63.200 0.308 0.000 1.157 96 S HN -0.072 nan 8.310 nan 0.000 0.482 97 S N 0.158 115.896 115.700 0.062 0.000 2.819 97 S HA 0.381 4.851 4.470 -0.000 0.000 0.249 97 S C -0.579 174.103 174.600 0.137 0.000 1.030 97 S CA -0.433 57.805 58.200 0.065 0.000 1.052 97 S CB -0.350 62.857 63.200 0.011 0.000 1.017 97 S HN 0.675 nan 8.310 nan 0.000 0.576 98 N N 1.294 120.116 118.700 0.203 0.000 2.430 98 N HA 0.458 5.197 4.740 -0.000 0.000 0.292 98 N C -1.251 174.482 175.510 0.371 0.000 1.051 98 N CA -0.413 52.813 53.050 0.294 0.000 0.917 98 N CB 1.021 39.727 38.487 0.365 0.000 1.164 98 N HN 0.276 nan 8.380 nan 0.000 0.484 99 F N 1.954 121.995 119.950 0.153 0.000 2.391 99 F HA 0.683 5.210 4.527 -0.000 0.000 0.359 99 F C -0.419 175.399 175.800 0.030 0.000 1.122 99 F CA -0.620 57.420 58.000 0.066 0.000 1.120 99 F CB 0.387 39.418 39.000 0.052 0.000 1.142 99 F HN 0.476 nan 8.300 nan 0.000 0.483 100 A N 5.679 128.327 122.820 -0.286 0.000 2.515 100 A HA 0.741 5.061 4.320 -0.000 0.000 0.298 100 A C -1.533 175.745 177.584 -0.510 0.000 1.059 100 A CA -0.517 51.197 52.037 -0.538 0.000 0.698 100 A CB 1.714 20.237 19.000 -0.794 0.000 1.289 100 A HN 1.042 nan 8.150 nan 0.000 0.404 101 V N -0.572 119.059 119.914 -0.472 0.000 2.841 101 V HA 0.920 5.040 4.120 -0.000 0.000 0.310 101 V C 0.379 176.440 176.094 -0.056 0.000 1.090 101 V CA -0.218 61.951 62.300 -0.218 0.000 0.930 101 V CB 1.245 32.886 31.823 -0.305 0.000 1.014 101 V HN 1.818 nan 8.190 nan 0.000 0.425 102 G N 1.784 110.658 108.800 0.123 0.000 2.353 102 G HA2 0.518 4.478 3.960 -0.000 0.000 0.239 102 G HA3 0.518 4.478 3.960 -0.000 0.000 0.239 102 G C 0.521 175.471 174.900 0.084 0.000 1.295 102 G CA 0.182 45.344 45.100 0.104 0.000 0.884 102 G HN 2.045 nan 8.290 nan 0.000 0.537 103 A N 1.127 123.949 122.820 0.004 0.000 2.630 103 A HA 0.781 5.101 4.320 -0.000 0.000 0.287 103 A C 0.569 178.026 177.584 -0.212 0.000 1.040 103 A CA 0.776 52.839 52.037 0.043 0.000 0.971 103 A CB 0.100 19.113 19.000 0.021 0.000 1.241 103 A HN 2.002 nan 8.150 nan 0.000 0.558 104 A N -0.189 122.266 122.820 -0.608 0.000 2.604 104 A HA 0.721 5.041 4.320 -0.000 0.000 0.295 104 A C -3.289 173.698 177.584 -0.995 0.000 1.067 104 A CA -1.248 50.286 52.037 -0.839 0.000 0.683 104 A CB 0.366 19.167 19.000 -0.333 0.000 1.281 104 A HN 0.005 nan 8.150 nan 0.000 0.407 105 P HA 0.147 nan 4.420 nan 0.000 0.263 105 P C -0.863 176.313 177.300 -0.206 0.000 1.175 105 P CA 0.931 63.786 63.100 -0.408 0.000 0.761 105 P CB 0.102 31.689 31.700 -0.189 0.000 0.794 106 H N 4.857 123.782 119.070 -0.241 0.000 2.947 106 H HA 0.165 4.721 4.556 -0.000 0.000 0.354 106 H C -2.072 173.146 175.328 -0.185 0.000 1.085 106 H CA -1.934 53.975 56.048 -0.231 0.000 1.253 106 H CB 2.300 31.881 29.762 -0.301 0.000 1.757 106 H HN 0.250 nan 8.280 nan 0.000 0.523 107 P HA -0.110 nan 4.420 nan 0.000 0.222 107 P C 0.830 178.271 177.300 0.235 0.000 1.142 107 P CA 1.130 64.144 63.100 -0.143 0.000 0.788 107 P CB -0.066 31.466 31.700 -0.280 0.000 0.767 108 F N -0.979 119.128 119.950 0.262 0.000 2.727 108 F HA 0.232 4.758 4.527 -0.001 0.000 0.302 108 F C 1.255 177.001 175.800 -0.090 0.000 1.097 108 F CA -0.646 57.401 58.000 0.077 0.000 1.330 108 F CB 0.338 39.370 39.000 0.053 0.000 1.084 108 F HN -0.251 nan 8.300 nan 0.000 0.578 109 L N 1.469 122.733 121.223 0.067 0.000 2.307 109 L HA 0.236 4.576 4.340 -0.000 0.000 0.284 109 L C 1.033 177.911 176.870 0.013 0.000 1.023 109 L CA -0.574 54.197 54.840 -0.115 0.000 0.810 109 L CB 1.077 42.972 42.059 -0.274 0.000 1.231 109 L HN 0.187 nan 8.230 nan 0.000 0.423 110 H N 2.806 121.860 119.070 -0.026 0.000 2.594 110 H HA 0.286 4.842 4.556 -0.000 0.000 0.279 110 H C -0.183 175.139 175.328 -0.011 0.000 1.042 110 H CA -0.543 55.502 56.048 -0.006 0.000 1.177 110 H CB 0.619 30.368 29.762 -0.022 0.000 1.524 110 H HN 0.684 nan 8.280 nan 0.000 0.537 111 R N -0.151 120.213 120.500 -0.228 0.000 2.664 111 R HA 0.418 4.758 4.340 -0.000 0.000 0.266 111 R C -2.129 174.124 176.300 -0.078 0.000 1.046 111 R CA -0.981 55.001 56.100 -0.197 0.000 0.885 111 R CB 1.273 31.433 30.300 -0.234 0.000 1.254 111 R HN 0.104 nan 8.270 nan 0.000 0.465 112 Y N -1.261 118.974 120.300 -0.107 0.000 2.656 112 Y HA 0.479 5.028 4.550 -0.000 0.000 0.334 112 Y C -1.671 174.239 175.900 0.016 0.000 1.179 112 Y CA -1.732 56.324 58.100 -0.073 0.000 1.050 112 Y CB 0.654 39.057 38.460 -0.095 0.000 1.308 112 Y HN 0.603 nan 8.280 nan 0.000 0.456 113 Y N 2.971 123.317 120.300 0.077 0.000 2.569 113 Y HA 0.294 4.844 4.550 -0.000 0.000 0.332 113 Y C -0.493 175.421 175.900 0.023 0.000 1.120 113 Y CA -0.446 57.647 58.100 -0.011 0.000 1.416 113 Y CB 0.715 39.148 38.460 -0.046 0.000 1.210 113 Y HN 0.687 nan 8.280 nan 0.000 0.528 114 Q N 7.365 127.059 119.800 -0.177 0.000 2.462 114 Q HA 0.280 4.620 4.340 -0.000 0.000 0.247 114 Q C 0.938 176.620 176.000 -0.531 0.000 1.044 114 Q CA -0.479 55.147 55.803 -0.295 0.000 0.803 114 Q CB 1.063 29.677 28.738 -0.206 0.000 1.190 114 Q HN 0.806 nan 8.270 nan 0.000 0.507 115 R N 1.161 121.148 120.500 -0.856 0.000 2.105 115 R HA -0.193 4.146 4.340 -0.000 0.000 0.239 115 R C 1.990 177.966 176.300 -0.539 0.000 1.135 115 R CA 1.431 56.921 56.100 -1.018 0.000 0.967 115 R CB 0.108 29.584 30.300 -1.373 0.000 0.861 115 R HN 0.582 nan 8.270 nan 0.000 0.442 116 Q N 0.953 120.549 119.800 -0.340 0.000 2.488 116 Q HA -0.096 4.244 4.340 -0.000 0.000 0.211 116 Q C 1.397 177.340 176.000 -0.095 0.000 0.967 116 Q CA 1.304 57.011 55.803 -0.160 0.000 0.926 116 Q CB -0.045 28.628 28.738 -0.109 0.000 0.992 116 Q HN 0.430 nan 8.270 nan 0.000 0.506 117 L N 0.497 121.650 121.223 -0.116 0.000 2.640 117 L HA 0.271 4.611 4.340 -0.000 0.000 0.230 117 L C 0.719 177.583 176.870 -0.009 0.000 1.123 117 L CA -0.193 54.614 54.840 -0.055 0.000 0.900 117 L CB 0.463 42.485 42.059 -0.063 0.000 1.146 117 L HN -0.019 nan 8.230 nan 0.000 0.484 118 S N -0.405 115.296 115.700 0.003 0.000 2.438 118 S HA 0.177 4.647 4.470 -0.000 0.000 0.316 118 S C 1.228 175.901 174.600 0.122 0.000 1.084 118 S CA -0.447 57.808 58.200 0.092 0.000 1.107 118 S CB 1.233 64.541 63.200 0.180 0.000 0.981 118 S HN 0.313 nan 8.310 nan 0.000 0.466 119 S N 3.029 118.787 115.700 0.097 0.000 2.481 119 S HA -0.092 4.378 4.470 -0.000 0.000 0.231 119 S C 1.467 176.128 174.600 0.100 0.000 0.996 119 S CA 1.151 59.403 58.200 0.087 0.000 0.942 119 S CB -0.714 62.521 63.200 0.059 0.000 0.768 119 S HN 0.849 nan 8.310 nan 0.000 0.520 120 T N -2.431 112.198 114.554 0.126 0.000 3.086 120 T HA 0.212 4.562 4.350 -0.000 0.000 0.250 120 T C 0.268 175.059 174.700 0.152 0.000 1.074 120 T CA -0.600 61.570 62.100 0.116 0.000 0.988 120 T CB -0.719 68.210 68.868 0.102 0.000 0.988 120 T HN 0.406 nan 8.240 nan 0.000 0.530 121 Y N 3.369 123.719 120.300 0.083 0.000 2.620 121 Y HA 0.346 4.896 4.550 -0.000 0.000 0.330 121 Y C 0.122 176.061 175.900 0.065 0.000 1.186 121 Y CA -1.004 57.153 58.100 0.095 0.000 1.467 121 Y CB 0.312 38.808 38.460 0.060 0.000 1.262 121 Y HN 0.080 nan 8.280 nan 0.000 0.550 122 R N 4.896 124.974 120.500 -0.704 0.000 2.476 122 R HA 0.174 4.514 4.340 -0.000 0.000 0.305 122 R C -1.520 174.279 176.300 -0.836 0.000 0.965 122 R CA -1.029 54.698 56.100 -0.622 0.000 0.867 122 R CB 1.183 31.343 30.300 -0.233 0.000 1.176 122 R HN 0.631 nan 8.270 nan 0.000 0.447 123 D N 3.444 123.417 120.400 -0.712 0.000 2.317 123 D HA 0.080 4.720 4.640 -0.000 0.000 0.252 123 D C 0.684 176.917 176.300 -0.111 0.000 1.174 123 D CA -0.205 53.604 54.000 -0.319 0.000 0.866 123 D CB 1.135 41.886 40.800 -0.081 0.000 1.127 123 D HN 0.482 nan 8.370 nan 0.000 0.467 124 L N 3.624 124.832 121.223 -0.025 0.000 2.599 124 L HA 0.168 4.508 4.340 -0.000 0.000 0.230 124 L C 0.970 177.856 176.870 0.026 0.000 1.141 124 L CA -0.090 54.754 54.840 0.007 0.000 0.877 124 L CB -0.245 41.835 42.059 0.034 0.000 1.009 124 L HN 0.492 nan 8.230 nan 0.000 0.447 125 R N 0.645 121.168 120.500 0.038 0.000 3.416 125 R HA -0.201 4.138 4.340 -0.000 0.000 0.263 125 R C -0.014 176.314 176.300 0.046 0.000 1.053 125 R CA 0.693 56.818 56.100 0.042 0.000 0.705 125 R CB -1.654 28.662 30.300 0.026 0.000 1.124 125 R HN 0.302 nan 8.270 nan 0.000 0.444 126 K N -0.176 120.261 120.400 0.061 0.000 2.543 126 K HA 0.449 4.769 4.320 -0.000 0.000 0.255 126 K C -0.118 176.531 176.600 0.082 0.000 0.934 126 K CA -0.124 56.201 56.287 0.063 0.000 0.810 126 K CB 1.871 34.405 32.500 0.057 0.000 1.315 126 K HN 0.133 nan 8.250 nan 0.000 0.433 127 G N 1.121 109.969 108.800 0.079 0.000 2.537 127 G HA2 0.520 4.479 3.960 -0.000 0.000 0.273 127 G HA3 0.520 4.479 3.960 -0.000 0.000 0.273 127 G C -1.233 173.742 174.900 0.125 0.000 1.189 127 G CA -0.498 44.663 45.100 0.102 0.000 0.881 127 G HN 0.392 nan 8.290 nan 0.000 0.535 128 V N 0.713 120.734 119.914 0.178 0.000 2.851 128 V HA 0.644 4.764 4.120 -0.000 0.000 0.307 128 V C -2.075 174.160 176.094 0.235 0.000 1.129 128 V CA -0.956 61.463 62.300 0.198 0.000 0.932 128 V CB 1.819 33.793 31.823 0.252 0.000 1.024 128 V HN 0.813 nan 8.190 nan 0.000 0.426 129 Y N 5.800 126.055 120.300 -0.075 0.000 2.338 129 Y HA 0.790 5.340 4.550 -0.000 0.000 0.333 129 Y C -1.154 174.452 175.900 -0.491 0.000 0.968 129 Y CA -0.888 57.078 58.100 -0.225 0.000 1.123 129 Y CB 2.091 40.469 38.460 -0.137 0.000 1.165 129 Y HN 0.459 nan 8.280 nan 0.000 0.452 130 V N 9.235 128.284 119.914 -1.441 0.000 2.409 130 V HA 0.449 4.568 4.120 -0.000 0.000 0.290 130 V C -2.571 172.586 176.094 -1.562 0.000 1.017 130 V CA -1.591 59.755 62.300 -1.591 0.000 0.841 130 V CB 1.857 32.555 31.823 -1.876 0.000 1.003 130 V HN 0.688 nan 8.190 nan 0.000 0.426 131 P HA 0.430 nan 4.420 nan 0.000 0.298 131 P C -1.258 175.714 177.300 -0.547 0.000 1.365 131 P CA -0.376 62.279 63.100 -0.742 0.000 0.835 131 P CB 0.927 32.315 31.700 -0.520 0.000 0.948 132 Y N 0.788 120.943 120.300 -0.241 0.000 2.344 132 Y HA 0.187 4.737 4.550 -0.000 0.000 0.330 132 Y C 2.480 178.352 175.900 -0.047 0.000 1.330 132 Y CA -0.017 58.021 58.100 -0.103 0.000 1.479 132 Y CB -0.054 38.405 38.460 -0.002 0.000 1.428 132 Y HN 0.211 nan 8.280 nan 0.000 0.544 133 T N -0.524 114.132 114.554 0.171 0.000 2.777 133 T HA -0.188 4.162 4.350 -0.000 0.000 0.266 133 T C 1.687 176.442 174.700 0.091 0.000 1.040 133 T CA 1.680 63.831 62.100 0.084 0.000 1.141 133 T CB -0.137 68.762 68.868 0.052 0.000 0.868 133 T HN 0.508 nan 8.240 nan 0.000 0.444 134 Q N 0.909 120.785 119.800 0.125 0.000 2.123 134 Q HA 0.235 4.574 4.340 -0.000 0.000 0.196 134 Q C 0.960 177.043 176.000 0.139 0.000 0.958 134 Q CA 1.244 57.113 55.803 0.109 0.000 0.841 134 Q CB -0.205 28.586 28.738 0.088 0.000 0.915 134 Q HN 0.498 nan 8.270 nan 0.000 0.455 135 G N -0.966 107.958 108.800 0.208 0.000 2.731 135 G HA2 0.589 4.549 3.960 -0.000 0.000 0.309 135 G HA3 0.589 4.549 3.960 -0.000 0.000 0.309 135 G C -1.655 173.399 174.900 0.257 0.000 1.273 135 G CA -0.352 44.884 45.100 0.227 0.000 0.798 135 G HN 0.224 nan 8.290 nan 0.000 0.509 136 K N -1.322 119.207 120.400 0.215 0.000 2.607 136 K HA 0.594 4.914 4.320 -0.000 0.000 0.287 136 K C -1.556 175.053 176.600 0.017 0.000 0.996 136 K CA -1.095 55.203 56.287 0.019 0.000 0.876 136 K CB 2.027 34.494 32.500 -0.056 0.000 1.496 136 K HN 0.997 nan 8.250 nan 0.000 0.415 137 W N 0.428 121.631 121.300 -0.161 0.000 3.083 137 W HA 0.632 5.292 4.660 -0.000 0.000 0.333 137 W C -1.550 174.954 176.519 -0.026 0.000 1.217 137 W CA -0.722 56.519 57.345 -0.174 0.000 1.170 137 W CB 1.443 30.619 29.460 -0.474 0.000 1.437 137 W HN 0.715 nan 8.180 nan 0.000 0.557 138 E N 1.102 121.608 120.200 0.509 0.000 2.222 138 E HA 0.697 5.047 4.350 -0.000 0.000 0.267 138 E C -0.535 176.319 176.600 0.424 0.000 0.884 138 E CA -0.353 56.309 56.400 0.436 0.000 0.764 138 E CB 1.914 31.769 29.700 0.258 0.000 1.169 138 E HN 0.811 nan 8.360 nan 0.000 0.413 139 G N 2.399 111.440 108.800 0.403 0.000 2.827 139 G HA2 0.529 4.488 3.960 -0.000 0.000 0.296 139 G HA3 0.529 4.488 3.960 -0.000 0.000 0.296 139 G C -1.241 173.760 174.900 0.169 0.000 1.362 139 G CA -0.761 44.469 45.100 0.216 0.000 0.809 139 G HN 0.466 nan 8.290 nan 0.000 0.522 140 E N 0.058 120.323 120.200 0.109 0.000 2.199 140 E HA 0.411 4.760 4.350 -0.000 0.000 0.265 140 E C -0.596 176.084 176.600 0.133 0.000 0.882 140 E CA -0.509 55.959 56.400 0.114 0.000 0.759 140 E CB 2.572 32.327 29.700 0.091 0.000 1.148 140 E HN 0.241 nan 8.360 nan 0.000 0.412 141 L N 2.288 123.595 121.223 0.139 0.000 2.397 141 L HA 0.596 4.936 4.340 -0.000 0.000 0.271 141 L C 0.712 177.677 176.870 0.158 0.000 1.148 141 L CA 0.013 54.938 54.840 0.142 0.000 0.825 141 L CB 0.803 42.935 42.059 0.121 0.000 1.117 141 L HN 0.697 nan 8.230 nan 0.000 0.456 142 G N 0.684 109.589 108.800 0.175 0.000 2.548 142 G HA2 0.617 4.577 3.960 -0.000 0.000 0.301 142 G HA3 0.617 4.577 3.960 -0.000 0.000 0.301 142 G C -1.250 173.737 174.900 0.145 0.000 1.349 142 G CA -0.115 45.077 45.100 0.153 0.000 0.792 142 G HN 0.575 nan 8.290 nan 0.000 0.481 143 T N -2.109 112.501 114.554 0.093 0.000 2.896 143 T HA 0.778 5.127 4.350 -0.000 0.000 0.297 143 T C -1.479 173.321 174.700 0.165 0.000 1.108 143 T CA -0.607 61.567 62.100 0.124 0.000 1.004 143 T CB 2.947 71.856 68.868 0.067 0.000 1.159 143 T HN 0.740 nan 8.240 nan 0.000 0.499 144 D N -0.276 120.234 120.400 0.183 0.000 2.725 144 D HA 0.313 4.953 4.640 -0.000 0.000 0.292 144 D C -1.146 175.248 176.300 0.156 0.000 1.288 144 D CA -0.676 53.444 54.000 0.200 0.000 0.784 144 D CB 1.557 42.546 40.800 0.315 0.000 1.308 144 D HN 0.697 nan 8.370 nan 0.000 0.429 145 L N 1.011 122.316 121.223 0.136 0.000 2.331 145 L HA 0.509 4.849 4.340 -0.000 0.000 0.278 145 L C -0.170 176.771 176.870 0.119 0.000 1.106 145 L CA -0.615 54.290 54.840 0.109 0.000 0.824 145 L CB 1.186 43.295 42.059 0.083 0.000 1.142 145 L HN 0.092 nan 8.230 nan 0.000 0.443 146 V N 2.223 122.217 119.914 0.133 0.000 2.656 146 V HA 0.552 4.672 4.120 -0.000 0.000 0.307 146 V C -0.218 175.945 176.094 0.116 0.000 1.051 146 V CA -0.417 61.969 62.300 0.143 0.000 0.893 146 V CB 2.024 33.984 31.823 0.229 0.000 0.999 146 V HN 0.841 nan 8.190 nan 0.000 0.426 147 S N 3.880 119.620 115.700 0.066 0.000 2.632 147 S HA 0.750 5.220 4.470 -0.000 0.000 0.289 147 S C -0.795 173.814 174.600 0.015 0.000 1.115 147 S CA -0.601 57.628 58.200 0.049 0.000 0.889 147 S CB 2.030 65.248 63.200 0.030 0.000 1.116 147 S HN 0.557 nan 8.310 nan 0.000 0.486 148 I N 2.391 122.971 120.570 0.017 0.000 2.466 148 I HA 0.278 4.448 4.170 -0.000 0.000 0.279 148 I C -2.101 174.005 176.117 -0.018 0.000 1.033 148 I CA -2.142 59.159 61.300 0.002 0.000 1.123 148 I CB 1.920 39.934 38.000 0.022 0.000 1.237 148 I HN 0.378 nan 8.210 nan 0.000 0.460 149 P HA -0.190 nan 4.420 nan 0.000 0.216 149 P C 0.480 177.562 177.300 -0.364 0.000 1.154 149 P CA 1.579 64.540 63.100 -0.232 0.000 0.865 149 P CB 0.058 31.588 31.700 -0.284 0.000 0.789 150 H N -1.437 117.662 119.070 0.048 0.000 2.476 150 H HA 0.523 5.078 4.556 -0.000 0.000 0.256 150 H C 0.902 176.267 175.328 0.062 0.000 1.321 150 H CA 0.052 56.133 56.048 0.054 0.000 1.056 150 H CB -0.024 29.768 29.762 0.050 0.000 1.643 150 H HN 0.117 nan 8.280 nan 0.000 0.541 151 G N 0.615 109.480 108.800 0.108 0.000 2.976 151 G HA2 0.305 4.265 3.960 -0.000 0.000 0.276 151 G HA3 0.305 4.265 3.960 -0.000 0.000 0.276 151 G C -2.735 172.227 174.900 0.103 0.000 1.207 151 G CA -1.237 43.930 45.100 0.112 0.000 0.803 151 G HN -0.054 nan 8.290 nan 0.000 0.572 152 P HA 0.138 nan 4.420 nan 0.000 0.266 152 P C -0.444 176.893 177.300 0.062 0.000 1.195 152 P CA 0.066 63.221 63.100 0.091 0.000 0.768 152 P CB 0.537 32.279 31.700 0.070 0.000 0.838 153 N N 3.008 121.742 118.700 0.057 0.000 3.103 153 N HA 0.175 4.915 4.740 -0.000 0.000 0.305 153 N C -0.752 174.777 175.510 0.032 0.000 1.232 153 N CA -0.140 52.933 53.050 0.038 0.000 1.190 153 N CB -0.669 37.838 38.487 0.035 0.000 1.461 153 N HN 0.081 nan 8.380 nan 0.000 0.538 154 V N -1.856 118.075 119.914 0.028 0.000 3.130 154 V HA 0.726 4.846 4.120 -0.000 0.000 0.310 154 V C -0.174 175.930 176.094 0.017 0.000 1.158 154 V CA -0.807 61.503 62.300 0.017 0.000 1.029 154 V CB 1.841 33.664 31.823 -0.000 0.000 1.057 154 V HN 0.096 nan 8.190 nan 0.000 0.436 155 T N 1.883 116.443 114.554 0.010 0.000 2.841 155 T HA 0.739 5.089 4.350 -0.000 0.000 0.285 155 T C -0.728 173.972 174.700 0.001 0.000 0.991 155 T CA -0.392 61.720 62.100 0.021 0.000 0.966 155 T CB 1.538 70.421 68.868 0.026 0.000 0.962 155 T HN 0.806 nan 8.240 nan 0.000 0.438 156 V N 3.078 123.000 119.914 0.012 0.000 2.680 156 V HA 0.556 4.676 4.120 -0.000 0.000 0.309 156 V C 0.103 176.209 176.094 0.021 0.000 1.052 156 V CA -1.165 61.117 62.300 -0.031 0.000 0.908 156 V CB 2.060 33.793 31.823 -0.150 0.000 1.001 156 V HN 0.746 nan 8.190 nan 0.000 0.431 157 R N 2.762 123.263 120.500 0.001 0.000 2.221 157 R HA 0.723 5.062 4.340 -0.000 0.000 0.327 157 R C -0.431 175.895 176.300 0.044 0.000 1.033 157 R CA 0.029 56.153 56.100 0.041 0.000 0.887 157 R CB 0.850 31.168 30.300 0.029 0.000 1.057 157 R HN 0.932 nan 8.270 nan 0.000 0.455 158 A N 4.113 127.008 122.820 0.124 0.000 2.469 158 A HA 0.418 4.738 4.320 -0.000 0.000 0.299 158 A C -1.069 176.650 177.584 0.226 0.000 1.098 158 A CA -1.080 51.060 52.037 0.171 0.000 0.737 158 A CB 1.338 20.518 19.000 0.301 0.000 1.312 158 A HN 0.789 nan 8.150 nan 0.000 0.414 159 N N 0.513 119.347 118.700 0.223 0.000 2.492 159 N HA 0.338 5.078 4.740 -0.000 0.000 0.262 159 N C -0.903 174.780 175.510 0.288 0.000 1.202 159 N CA 0.716 53.895 53.050 0.216 0.000 0.926 159 N CB 0.561 39.156 38.487 0.179 0.000 1.078 159 N HN 0.510 nan 8.380 nan 0.000 0.454 160 I N 0.949 121.627 120.570 0.180 0.000 2.512 160 I HA 0.299 4.469 4.170 -0.000 0.000 0.287 160 I C -0.350 175.776 176.117 0.014 0.000 1.069 160 I CA -0.972 60.339 61.300 0.018 0.000 1.056 160 I CB 1.911 39.865 38.000 -0.077 0.000 1.229 160 I HN 0.367 nan 8.210 nan 0.000 0.429 161 A N 5.089 127.852 122.820 -0.095 0.000 2.269 161 A HA 0.771 5.091 4.320 -0.000 0.000 0.302 161 A C 0.201 177.651 177.584 -0.223 0.000 1.266 161 A CA -0.417 51.566 52.037 -0.090 0.000 0.894 161 A CB 0.575 19.519 19.000 -0.094 0.000 1.147 161 A HN 0.798 nan 8.150 nan 0.000 0.537 162 A N 4.027 126.812 122.820 -0.059 0.000 2.343 162 A HA 0.544 4.864 4.320 -0.000 0.000 0.305 162 A C 0.090 177.606 177.584 -0.112 0.000 1.308 162 A CA -0.357 51.662 52.037 -0.029 0.000 0.949 162 A CB -0.401 18.634 19.000 0.058 0.000 1.148 162 A HN 0.772 nan 8.150 nan 0.000 0.545 163 I N 3.473 123.914 120.570 -0.214 0.000 2.505 163 I HA 0.047 4.217 4.170 -0.000 0.000 0.287 163 I C 1.542 177.643 176.117 -0.027 0.000 1.104 163 I CA 0.404 61.590 61.300 -0.189 0.000 1.387 163 I CB 0.922 38.746 38.000 -0.295 0.000 1.404 163 I HN 0.843 nan 8.210 nan 0.000 0.528 164 T N 1.140 115.711 114.554 0.027 0.000 2.971 164 T HA 0.286 4.636 4.350 -0.000 0.000 0.252 164 T C 0.470 175.210 174.700 0.066 0.000 1.022 164 T CA -0.116 61.997 62.100 0.023 0.000 0.980 164 T CB 0.294 69.172 68.868 0.017 0.000 1.044 164 T HN 0.567 nan 8.240 nan 0.000 0.501 165 E N 1.067 121.343 120.200 0.127 0.000 2.343 165 E HA 0.593 4.942 4.350 -0.000 0.000 0.278 165 E C -1.410 175.321 176.600 0.217 0.000 0.910 165 E CA -0.828 55.664 56.400 0.153 0.000 0.757 165 E CB 2.434 32.207 29.700 0.121 0.000 1.218 165 E HN 0.393 nan 8.360 nan 0.000 0.435 166 S N 1.388 117.229 115.700 0.235 0.000 2.570 166 S HA 0.629 5.099 4.470 -0.000 0.000 0.270 166 S C -1.603 173.136 174.600 0.232 0.000 1.149 166 S CA -0.971 57.377 58.200 0.247 0.000 0.837 166 S CB 2.359 65.704 63.200 0.242 0.000 1.124 166 S HN 0.451 nan 8.310 nan 0.000 0.465 167 D N 0.437 120.970 120.400 0.221 0.000 2.616 167 D HA 0.337 4.977 4.640 -0.000 0.000 0.238 167 D C -0.704 175.722 176.300 0.210 0.000 1.354 167 D CA -0.374 53.741 54.000 0.191 0.000 0.970 167 D CB 0.828 41.717 40.800 0.149 0.000 1.369 167 D HN 0.766 nan 8.370 nan 0.000 0.585 168 K N 1.965 122.492 120.400 0.211 0.000 3.088 168 K HA -0.255 4.065 4.320 -0.000 0.000 0.273 168 K C 0.320 177.053 176.600 0.221 0.000 1.111 168 K CA 0.716 57.124 56.287 0.202 0.000 0.803 168 K CB -1.454 31.140 32.500 0.157 0.000 1.226 168 K HN 0.406 nan 8.250 nan 0.000 0.485 169 F N 0.357 120.330 119.950 0.039 0.000 2.287 169 F HA 0.250 4.777 4.527 -0.000 0.000 0.276 169 F C 0.764 176.509 175.800 -0.091 0.000 1.047 169 F CA 0.086 58.042 58.000 -0.074 0.000 1.194 169 F CB 0.194 39.075 39.000 -0.198 0.000 1.118 169 F HN -0.058 nan 8.300 nan 0.000 0.556 170 F N 2.131 122.056 119.950 -0.042 0.000 2.563 170 F HA 0.176 4.702 4.527 -0.000 0.000 0.363 170 F C 0.129 175.834 175.800 -0.157 0.000 1.123 170 F CA 0.090 57.885 58.000 -0.341 0.000 1.307 170 F CB 0.077 38.839 39.000 -0.397 0.000 1.115 170 F HN -0.204 nan 8.300 nan 0.000 0.592 171 I N 2.797 123.181 120.570 -0.310 0.000 2.362 171 I HA 0.120 4.290 4.170 -0.000 0.000 0.289 171 I C 0.045 175.861 176.117 -0.501 0.000 0.994 171 I CA -0.592 60.521 61.300 -0.311 0.000 1.158 171 I CB 1.310 39.113 38.000 -0.328 0.000 1.315 171 I HN 0.603 nan 8.210 nan 0.000 0.451 172 N N 4.913 123.095 118.700 -0.864 0.000 2.440 172 N HA 0.050 4.790 4.740 -0.000 0.000 0.265 172 N C 1.041 176.235 175.510 -0.527 0.000 1.239 172 N CA 0.971 53.347 53.050 -1.123 0.000 0.909 172 N CB 0.455 38.042 38.487 -1.499 0.000 1.066 172 N HN 0.996 nan 8.380 nan 0.000 0.474 173 G N 1.864 110.438 108.800 -0.377 0.000 2.179 173 G HA2 -0.343 3.616 3.960 -0.000 0.000 0.260 173 G HA3 -0.343 3.616 3.960 -0.000 0.000 0.260 173 G C 0.889 175.659 174.900 -0.217 0.000 0.977 173 G CA 0.562 45.520 45.100 -0.237 0.000 0.641 173 G HN 0.761 nan 8.290 nan 0.000 0.533 174 S N -0.005 115.490 115.700 -0.341 0.000 2.453 174 S HA 0.010 4.480 4.470 -0.000 0.000 0.231 174 S C 1.379 175.823 174.600 -0.260 0.000 1.005 174 S CA 1.336 59.340 58.200 -0.328 0.000 0.949 174 S CB -0.200 62.536 63.200 -0.773 0.000 0.774 174 S HN 1.701 nan 8.310 nan 0.000 0.510 175 N N 0.369 118.877 118.700 -0.320 0.000 2.878 175 N HA -0.125 4.615 4.740 -0.000 0.000 0.247 175 N C -0.350 174.879 175.510 -0.469 0.000 1.021 175 N CA 1.448 54.335 53.050 -0.270 0.000 0.873 175 N CB -1.899 36.514 38.487 -0.124 0.000 1.128 175 N HN 0.891 nan 8.380 nan 0.000 0.571 176 W N -0.492 120.537 121.300 -0.453 0.000 2.627 176 W HA 0.712 5.372 4.660 0.000 0.000 0.339 176 W C 0.019 176.423 176.519 -0.192 0.000 1.058 176 W CA -0.614 56.486 57.345 -0.409 0.000 1.223 176 W CB 0.682 29.939 29.460 -0.338 0.000 1.389 176 W HN -0.096 nan 8.180 nan 0.000 0.541 177 E N 1.680 122.013 120.200 0.222 0.000 2.562 177 E HA 0.339 4.689 4.350 -0.000 0.000 0.214 177 E C 0.570 177.407 176.600 0.395 0.000 0.979 177 E CA 0.030 56.513 56.400 0.138 0.000 1.002 177 E CB 1.340 31.002 29.700 -0.064 0.000 1.048 177 E HN 0.654 nan 8.360 nan 0.000 0.488 178 G N -0.074 109.021 108.800 0.492 0.000 2.606 178 G HA2 0.628 4.587 3.960 -0.000 0.000 0.300 178 G HA3 0.628 4.587 3.960 -0.000 0.000 0.300 178 G C -1.705 173.300 174.900 0.175 0.000 1.360 178 G CA -0.698 44.593 45.100 0.319 0.000 0.783 178 G HN 0.064 nan 8.290 nan 0.000 0.484 179 I N -0.332 120.310 120.570 0.121 0.000 2.582 179 I HA 0.647 4.817 4.170 -0.000 0.000 0.292 179 I C -1.611 174.615 176.117 0.182 0.000 1.066 179 I CA -1.210 60.121 61.300 0.052 0.000 1.053 179 I CB 2.126 40.233 38.000 0.180 0.000 1.241 179 I HN 0.441 nan 8.210 nan 0.000 0.421 180 L N 7.758 129.027 121.223 0.075 0.000 2.313 180 L HA 0.611 4.951 4.340 -0.000 0.000 0.273 180 L C -0.006 176.876 176.870 0.020 0.000 1.028 180 L CA -0.086 54.789 54.840 0.059 0.000 0.871 180 L CB 0.912 42.871 42.059 -0.167 0.000 1.242 180 L HN 0.624 nan 8.230 nan 0.000 0.434 181 G N 5.140 114.014 108.800 0.124 0.000 2.372 181 G HA2 0.353 4.313 3.960 -0.000 0.000 0.286 181 G HA3 0.353 4.313 3.960 -0.000 0.000 0.286 181 G C 0.519 175.441 174.900 0.038 0.000 1.153 181 G CA -0.382 44.779 45.100 0.101 0.000 0.985 181 G HN 0.735 nan 8.290 nan 0.000 0.429 182 L N 1.945 123.144 121.223 -0.039 0.000 2.592 182 L HA 0.229 4.569 4.340 -0.000 0.000 0.227 182 L C 1.940 178.803 176.870 -0.011 0.000 1.127 182 L CA -0.107 54.670 54.840 -0.106 0.000 0.884 182 L CB -0.142 41.665 42.059 -0.420 0.000 1.065 182 L HN 0.576 nan 8.230 nan 0.000 0.457 183 A N -0.840 121.951 122.820 -0.048 0.000 2.275 183 A HA 0.375 4.695 4.320 -0.000 0.000 0.282 183 A C -0.596 176.785 177.584 -0.340 0.000 1.275 183 A CA -0.216 51.617 52.037 -0.341 0.000 0.842 183 A CB -0.007 18.859 19.000 -0.223 0.000 1.280 183 A HN 0.094 nan 8.150 nan 0.000 0.508 184 Y N -1.457 118.739 120.300 -0.174 0.000 2.300 184 Y HA 0.382 4.932 4.550 -0.000 0.000 0.328 184 Y C 1.667 177.549 175.900 -0.030 0.000 1.270 184 Y CA 0.287 58.349 58.100 -0.063 0.000 1.352 184 Y CB 0.746 39.174 38.460 -0.054 0.000 1.286 184 Y HN 0.663 nan 8.280 nan 0.000 0.536 185 A N 0.798 123.732 122.820 0.190 0.000 2.024 185 A HA -0.240 4.079 4.320 -0.000 0.000 0.220 185 A C 1.997 179.625 177.584 0.074 0.000 1.164 185 A CA 1.860 53.961 52.037 0.107 0.000 0.643 185 A CB -0.768 18.291 19.000 0.099 0.000 0.806 185 A HN 0.959 nan 8.150 nan 0.000 0.451 186 E N 0.195 120.449 120.200 0.091 0.000 2.219 186 E HA -0.187 4.163 4.350 -0.000 0.000 0.198 186 E C 1.528 178.155 176.600 0.045 0.000 0.998 186 E CA 1.523 57.963 56.400 0.067 0.000 0.818 186 E CB -0.237 29.516 29.700 0.089 0.000 0.741 186 E HN 0.855 nan 8.360 nan 0.000 0.477 187 I N -2.784 117.782 120.570 -0.007 0.000 3.976 187 I HA 0.404 4.573 4.170 -0.000 0.000 0.337 187 I C 0.506 176.571 176.117 -0.085 0.000 1.359 187 I CA -0.585 60.658 61.300 -0.095 0.000 1.098 187 I CB 0.443 38.249 38.000 -0.324 0.000 1.027 187 I HN -0.105 nan 8.210 nan 0.000 0.394 188 A N 2.098 124.901 122.820 -0.028 0.000 2.407 188 A HA 0.550 4.870 4.320 -0.000 0.000 0.248 188 A C 0.094 177.661 177.584 -0.029 0.000 1.082 188 A CA -0.258 51.773 52.037 -0.010 0.000 0.785 188 A CB 0.370 19.394 19.000 0.040 0.000 1.020 188 A HN 0.340 nan 8.150 nan 0.000 0.489 189 R N 2.351 122.822 120.500 -0.048 0.000 2.540 189 R HA 0.367 4.707 4.340 -0.000 0.000 0.287 189 R C -2.069 174.237 176.300 0.009 0.000 0.980 189 R CA -2.295 53.766 56.100 -0.064 0.000 0.966 189 R CB 1.040 31.229 30.300 -0.185 0.000 1.106 189 R HN 0.596 nan 8.270 nan 0.000 0.480 190 P HA -0.058 nan 4.420 nan 0.000 0.236 190 P C -0.689 176.614 177.300 0.005 0.000 1.177 190 P CA 0.863 63.968 63.100 0.008 0.000 0.773 190 P CB 0.563 32.283 31.700 0.033 0.000 0.878 191 D N -1.879 118.529 120.400 0.013 0.000 2.713 191 D HA 0.024 4.664 4.640 -0.000 0.000 0.306 191 D C -0.129 176.184 176.300 0.022 0.000 1.299 191 D CA -0.590 53.418 54.000 0.013 0.000 0.823 191 D CB -0.482 40.327 40.800 0.015 0.000 1.353 191 D HN -0.305 nan 8.370 nan 0.000 0.447 192 D N -0.889 119.524 120.400 0.022 0.000 2.392 192 D HA -0.084 4.556 4.640 -0.000 0.000 0.228 192 D C 1.171 177.492 176.300 0.034 0.000 1.003 192 D CA 0.941 54.960 54.000 0.030 0.000 0.917 192 D CB -0.415 40.401 40.800 0.027 0.000 0.890 192 D HN 0.299 nan 8.370 nan 0.000 0.532 193 S N -0.771 114.948 115.700 0.032 0.000 2.527 193 S HA 0.021 4.491 4.470 -0.000 0.000 0.222 193 S C 0.759 175.384 174.600 0.043 0.000 0.985 193 S CA -0.611 57.608 58.200 0.032 0.000 0.921 193 S CB -0.371 62.845 63.200 0.027 0.000 0.772 193 S HN 0.223 nan 8.310 nan 0.000 0.529 194 L N 3.363 124.617 121.223 0.052 0.000 2.334 194 L HA 0.388 4.728 4.340 -0.000 0.000 0.286 194 L C 0.142 177.058 176.870 0.077 0.000 1.108 194 L CA -0.344 54.538 54.840 0.069 0.000 0.875 194 L CB 0.200 42.308 42.059 0.082 0.000 1.246 194 L HN 0.267 nan 8.230 nan 0.000 0.439 195 E N 6.380 126.622 120.200 0.070 0.000 2.480 195 E HA 0.080 4.430 4.350 -0.000 0.000 0.258 195 E C -2.157 174.499 176.600 0.093 0.000 0.984 195 E CA -1.353 55.088 56.400 0.068 0.000 0.930 195 E CB 0.595 30.319 29.700 0.040 0.000 0.936 195 E HN 0.451 nan 8.360 nan 0.000 0.466 196 P HA -0.033 nan 4.420 nan 0.000 0.272 196 P C -0.081 177.292 177.300 0.122 0.000 1.230 196 P CA -0.155 63.027 63.100 0.136 0.000 0.788 196 P CB 0.379 32.150 31.700 0.118 0.000 0.949 197 F N 2.174 122.139 119.950 0.024 0.000 2.091 197 F HA -0.243 4.284 4.527 -0.000 0.000 0.299 197 F C 1.885 177.644 175.800 -0.068 0.000 1.103 197 F CA 1.611 59.566 58.000 -0.076 0.000 1.228 197 F CB -0.647 38.192 39.000 -0.269 0.000 0.984 197 F HN 0.252 nan 8.300 nan 0.000 0.477 198 F N 1.174 121.038 119.950 -0.143 0.000 2.234 198 F HA -0.112 4.415 4.527 -0.000 0.000 0.299 198 F C 1.898 177.576 175.800 -0.203 0.000 1.087 198 F CA 1.871 59.741 58.000 -0.216 0.000 1.340 198 F CB -0.563 38.399 39.000 -0.064 0.000 1.031 198 F HN -0.011 nan 8.300 nan 0.000 0.500 199 D N -0.831 119.575 120.400 0.011 0.000 2.144 199 D HA -0.161 4.479 4.640 -0.000 0.000 0.199 199 D C 2.362 178.566 176.300 -0.161 0.000 0.984 199 D CA 1.607 55.600 54.000 -0.012 0.000 0.834 199 D CB -0.219 40.616 40.800 0.057 0.000 0.955 199 D HN 0.151 nan 8.370 nan 0.000 0.465 200 S N 0.172 115.724 115.700 -0.247 0.000 2.368 200 S HA -0.096 4.374 4.470 -0.000 0.000 0.224 200 S C 1.752 176.108 174.600 -0.407 0.000 1.029 200 S CA 0.259 58.291 58.200 -0.281 0.000 0.988 200 S CB -0.246 62.793 63.200 -0.268 0.000 0.838 200 S HN 0.169 nan 8.310 nan 0.000 0.462 201 L N 2.088 122.909 121.223 -0.670 0.000 2.012 201 L HA -0.063 4.277 4.340 -0.000 0.000 0.210 201 L C 2.166 178.748 176.870 -0.481 0.000 1.073 201 L CA 1.749 56.176 54.840 -0.689 0.000 0.748 201 L CB -0.772 40.692 42.059 -0.992 0.000 0.891 201 L HN 0.146 nan 8.230 nan 0.000 0.431 202 V N -0.281 119.348 119.914 -0.475 0.000 2.427 202 V HA -0.250 3.870 4.120 -0.000 0.000 0.248 202 V C 2.592 178.569 176.094 -0.195 0.000 1.051 202 V CA 1.961 64.088 62.300 -0.289 0.000 1.048 202 V CB -0.745 30.972 31.823 -0.176 0.000 0.666 202 V HN 0.524 nan 8.190 nan 0.000 0.456 203 K N -0.177 120.115 120.400 -0.180 0.000 2.217 203 K HA -0.128 4.192 4.320 -0.000 0.000 0.202 203 K C 1.984 178.490 176.600 -0.157 0.000 1.051 203 K CA 1.188 57.394 56.287 -0.135 0.000 0.952 203 K CB 0.052 32.493 32.500 -0.098 0.000 0.736 203 K HN 0.524 nan 8.250 nan 0.000 0.453 204 Q N 0.018 119.706 119.800 -0.186 0.000 2.356 204 Q HA 0.027 4.367 4.340 -0.000 0.000 0.205 204 Q C 0.303 176.188 176.000 -0.192 0.000 0.901 204 Q CA 0.553 56.254 55.803 -0.169 0.000 0.938 204 Q CB 1.207 29.855 28.738 -0.150 0.000 1.081 204 Q HN 0.342 nan 8.270 nan 0.000 0.517 205 T N -4.064 110.353 114.554 -0.229 0.000 2.693 205 T HA 0.288 4.638 4.350 -0.000 0.000 0.278 205 T C -0.019 174.495 174.700 -0.309 0.000 0.994 205 T CA -0.718 61.254 62.100 -0.213 0.000 1.033 205 T CB 0.822 69.620 68.868 -0.117 0.000 1.342 205 T HN 0.021 nan 8.240 nan 0.000 0.538 206 H N -1.061 117.988 119.070 -0.035 0.000 2.586 206 H HA 0.479 5.035 4.556 -0.000 0.000 0.273 206 H C 0.330 175.657 175.328 -0.002 0.000 0.997 206 H CA -0.221 55.819 56.048 -0.013 0.000 1.177 206 H CB 0.005 29.768 29.762 0.002 0.000 1.471 206 H HN 0.280 nan 8.280 nan 0.000 0.538 207 V N 3.204 123.145 119.914 0.045 0.000 2.557 207 V HA -0.025 4.095 4.120 -0.000 0.000 0.301 207 V C -1.767 174.358 176.094 0.052 0.000 1.026 207 V CA -1.127 61.198 62.300 0.040 0.000 1.137 207 V CB 0.383 32.181 31.823 -0.042 0.000 0.917 207 V HN 0.182 nan 8.190 nan 0.000 0.484 208 P HA -0.002 nan 4.420 nan 0.000 0.265 208 P C 0.008 177.421 177.300 0.188 0.000 1.187 208 P CA 0.030 63.212 63.100 0.137 0.000 0.766 208 P CB 0.246 32.038 31.700 0.153 0.000 0.820 209 N N 3.720 122.540 118.700 0.198 0.000 2.971 209 N HA 0.202 4.942 4.740 -0.000 0.000 0.294 209 N C -1.006 174.704 175.510 0.333 0.000 1.210 209 N CA 0.323 53.571 53.050 0.331 0.000 1.157 209 N CB -1.065 37.569 38.487 0.245 0.000 1.450 209 N HN 0.306 nan 8.380 nan 0.000 0.527 210 L N 1.964 123.427 121.223 0.401 0.000 2.643 210 L HA 0.524 4.864 4.340 -0.000 0.000 0.256 210 L C -1.871 175.131 176.870 0.219 0.000 0.931 210 L CA -0.901 54.035 54.840 0.160 0.000 0.895 210 L CB 0.918 43.016 42.059 0.065 0.000 1.430 210 L HN 0.179 nan 8.230 nan 0.000 0.419 211 F N 1.472 121.361 119.950 -0.101 0.000 2.626 211 F HA 0.910 5.437 4.527 -0.000 0.000 0.311 211 F C -0.953 174.781 175.800 -0.110 0.000 1.088 211 F CA -0.557 57.375 58.000 -0.114 0.000 0.949 211 F CB 1.815 40.679 39.000 -0.225 0.000 1.322 211 F HN 0.450 nan 8.300 nan 0.000 0.461 212 S N 2.063 117.784 115.700 0.035 0.000 2.536 212 S HA 0.846 5.316 4.470 -0.000 0.000 0.287 212 S C -1.553 173.094 174.600 0.078 0.000 1.101 212 S CA -0.816 57.302 58.200 -0.137 0.000 0.950 212 S CB 1.773 64.735 63.200 -0.397 0.000 1.056 212 S HN 0.861 nan 8.310 nan 0.000 0.481 213 L N 2.118 123.362 121.223 0.035 0.000 2.356 213 L HA 0.565 4.905 4.340 -0.000 0.000 0.277 213 L C -0.328 176.648 176.870 0.177 0.000 0.996 213 L CA -0.435 54.480 54.840 0.125 0.000 0.822 213 L CB 1.983 44.117 42.059 0.124 0.000 1.256 213 L HN 0.796 nan 8.230 nan 0.000 0.413 214 Q N 4.785 124.697 119.800 0.186 0.000 2.413 214 Q HA 0.503 4.843 4.340 -0.000 0.000 0.258 214 Q C -1.628 174.326 176.000 -0.077 0.000 1.037 214 Q CA -0.532 55.355 55.803 0.140 0.000 0.764 214 Q CB 1.202 29.988 28.738 0.081 0.000 1.217 214 Q HN 0.621 nan 8.270 nan 0.000 0.490 215 L N 3.496 124.612 121.223 -0.178 0.000 2.275 215 L HA 0.495 4.835 4.340 -0.000 0.000 0.288 215 L C -0.713 175.978 176.870 -0.298 0.000 1.046 215 L CA -0.901 53.632 54.840 -0.512 0.000 0.805 215 L CB 1.385 43.023 42.059 -0.701 0.000 1.193 215 L HN 0.685 nan 8.230 nan 0.000 0.426 216 c N 3.109 121.573 118.600 -0.226 0.000 2.239 216 c HA 0.510 5.080 4.570 -0.000 0.000 0.323 216 c C 1.035 175.158 174.090 0.055 0.000 1.205 216 c CA -0.954 55.347 56.329 -0.046 0.000 1.584 216 c CB 0.164 42.658 42.510 -0.028 0.000 2.201 216 c HN 0.922 nan 8.230 nan 0.000 0.475 217 G N 1.892 110.710 108.800 0.031 0.000 2.390 217 G HA2 0.455 4.414 3.960 -0.000 0.000 0.270 217 G HA3 0.455 4.414 3.960 -0.000 0.000 0.270 217 G C 0.816 175.645 174.900 -0.118 0.000 1.211 217 G CA 0.225 45.335 45.100 0.017 0.000 0.842 217 G HN 0.977 nan 8.290 nan 0.000 0.519 218 A N 1.410 124.074 122.820 -0.260 0.000 2.014 218 A HA 0.376 4.696 4.320 -0.000 0.000 0.218 218 A C 2.205 179.389 177.584 -0.667 0.000 1.163 218 A CA 1.727 53.403 52.037 -0.602 0.000 0.652 218 A CB -0.496 17.894 19.000 -1.016 0.000 0.808 218 A HN 2.303 nan 8.150 nan 0.000 0.449 219 G N -2.487 106.103 108.800 -0.349 0.000 2.176 219 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.253 219 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.253 219 G C 0.109 175.095 174.900 0.144 0.000 0.979 219 G CA 0.460 45.522 45.100 -0.064 0.000 0.641 219 G HN 1.566 nan 8.290 nan 0.000 0.530 220 F N -2.668 117.327 119.950 0.075 0.000 2.713 220 F HA 0.763 5.289 4.527 -0.000 0.000 0.311 220 F C -3.011 172.798 175.800 0.016 0.000 1.141 220 F CA -2.911 55.118 58.000 0.047 0.000 0.939 220 F CB 0.248 39.271 39.000 0.039 0.000 1.325 220 F HN -0.060 nan 8.300 nan 0.000 0.453 221 P HA 0.309 nan 4.420 nan 0.000 0.268 221 P C -1.079 176.309 177.300 0.146 0.000 1.204 221 P CA 0.171 63.330 63.100 0.098 0.000 0.768 221 P CB 0.632 32.372 31.700 0.068 0.000 0.842 222 L N 3.507 124.759 121.223 0.049 0.000 2.305 222 L HA 0.384 4.724 4.340 -0.000 0.000 0.284 222 L C 0.832 177.722 176.870 0.034 0.000 1.013 222 L CA -0.961 53.913 54.840 0.057 0.000 0.819 222 L CB 1.342 43.400 42.059 -0.001 0.000 1.227 222 L HN 0.410 nan 8.230 nan 0.000 0.417 223 N N 1.522 120.247 118.700 0.042 0.000 2.322 223 N HA -0.010 4.730 4.740 -0.000 0.000 0.270 223 N C 0.662 176.177 175.510 0.008 0.000 1.286 223 N CA -0.400 52.660 53.050 0.018 0.000 0.948 223 N CB 0.351 38.847 38.487 0.016 0.000 1.164 223 N HN 0.628 nan 8.380 nan 0.000 0.551 224 Q N -0.828 118.969 119.800 -0.005 0.000 2.096 224 Q HA -0.213 4.127 4.340 -0.000 0.000 0.204 224 Q C 1.503 177.503 176.000 0.001 0.000 0.982 224 Q CA 2.456 58.252 55.803 -0.011 0.000 0.850 224 Q CB -0.225 28.498 28.738 -0.025 0.000 0.901 224 Q HN 0.815 nan 8.270 nan 0.000 0.422 225 S N -0.623 115.080 115.700 0.004 0.000 2.414 225 S HA -0.084 4.386 4.470 -0.000 0.000 0.227 225 S C 1.560 176.174 174.600 0.022 0.000 1.022 225 S CA 0.838 59.044 58.200 0.010 0.000 0.958 225 S CB -0.169 63.034 63.200 0.006 0.000 0.797 225 S HN 0.423 nan 8.310 nan 0.000 0.493 226 E N 0.836 121.053 120.200 0.028 0.000 2.072 226 E HA -0.054 4.296 4.350 -0.000 0.000 0.191 226 E C 2.079 178.700 176.600 0.036 0.000 0.985 226 E CA 1.168 57.592 56.400 0.041 0.000 0.801 226 E CB -0.340 29.398 29.700 0.063 0.000 0.750 226 E HN 0.388 nan 8.360 nan 0.000 0.452 227 V N 1.202 121.133 119.914 0.028 0.000 2.970 227 V HA -0.121 3.998 4.120 -0.000 0.000 0.260 227 V C 1.703 177.826 176.094 0.048 0.000 1.100 227 V CA 1.044 63.357 62.300 0.022 0.000 1.122 227 V CB -0.160 31.669 31.823 0.009 0.000 0.721 227 V HN 0.225 nan 8.190 nan 0.000 0.483 228 L N -0.242 121.015 121.223 0.055 0.000 2.270 228 L HA 0.187 4.527 4.340 -0.000 0.000 0.210 228 L C 2.376 179.283 176.870 0.061 0.000 1.104 228 L CA 1.112 56.000 54.840 0.080 0.000 0.804 228 L CB -0.454 41.642 42.059 0.062 0.000 0.937 228 L HN 0.372 nan 8.230 nan 0.000 0.450 229 A N -1.470 121.374 122.820 0.041 0.000 2.303 229 A HA 0.109 4.429 4.320 -0.000 0.000 0.217 229 A C 1.167 178.764 177.584 0.023 0.000 1.205 229 A CA 0.024 52.079 52.037 0.031 0.000 0.875 229 A CB 0.124 19.140 19.000 0.028 0.000 0.910 229 A HN 0.203 nan 8.150 nan 0.000 0.501 230 S N 0.091 115.803 115.700 0.021 0.000 2.562 230 S HA 0.455 4.924 4.470 -0.000 0.000 0.275 230 S C -0.153 174.444 174.600 -0.006 0.000 1.281 230 S CA -0.382 57.825 58.200 0.013 0.000 1.045 230 S CB 0.858 64.068 63.200 0.016 0.000 0.962 230 S HN 0.206 nan 8.310 nan 0.000 0.503 231 V N 5.210 125.120 119.914 -0.006 0.000 2.470 231 V HA 0.308 4.428 4.120 -0.000 0.000 0.276 231 V C 1.508 177.602 176.094 0.000 0.000 1.040 231 V CA 0.448 62.737 62.300 -0.018 0.000 1.008 231 V CB 0.742 32.553 31.823 -0.020 0.000 0.990 231 V HN 1.109 nan 8.190 nan 0.000 0.477 232 G N 2.930 111.738 108.800 0.012 0.000 2.838 232 G HA2 0.540 4.500 3.960 -0.000 0.000 0.210 232 G HA3 0.540 4.500 3.960 -0.000 0.000 0.210 232 G C 0.569 175.523 174.900 0.090 0.000 1.153 232 G CA 0.631 45.810 45.100 0.132 0.000 0.778 232 G HN 1.245 nan 8.290 nan 0.000 0.539 233 G N -1.198 107.601 108.800 -0.002 0.000 2.339 233 G HA2 0.386 4.346 3.960 -0.000 0.000 0.275 233 G HA3 0.386 4.346 3.960 -0.000 0.000 0.275 233 G C -1.380 173.498 174.900 -0.036 0.000 1.323 233 G CA -0.091 44.976 45.100 -0.055 0.000 0.927 233 G HN 0.614 nan 8.290 nan 0.000 0.486 234 S N -0.292 115.394 115.700 -0.024 0.000 2.547 234 S HA 0.696 5.166 4.470 -0.000 0.000 0.281 234 S C -0.513 174.118 174.600 0.053 0.000 1.118 234 S CA -0.448 57.763 58.200 0.019 0.000 0.947 234 S CB 1.689 64.910 63.200 0.036 0.000 1.053 234 S HN 0.841 nan 8.310 nan 0.000 0.482 235 M N 4.697 124.329 119.600 0.053 0.000 2.043 235 M HA 0.489 4.969 4.480 -0.000 0.000 0.322 235 M C -1.759 174.593 176.300 0.087 0.000 0.962 235 M CA -0.677 54.664 55.300 0.070 0.000 0.927 235 M CB 0.243 32.852 32.600 0.016 0.000 1.466 235 M HN 0.449 nan 8.290 nan 0.000 0.412 236 I N 6.879 127.509 120.570 0.101 0.000 2.297 236 I HA 0.297 4.467 4.170 -0.000 0.000 0.291 236 I C -0.142 175.989 176.117 0.023 0.000 1.033 236 I CA -0.404 60.901 61.300 0.010 0.000 1.253 236 I CB 0.492 38.445 38.000 -0.078 0.000 1.396 236 I HN 0.728 nan 8.210 nan 0.000 0.476 237 I N 5.489 126.093 120.570 0.056 0.000 2.312 237 I HA 0.343 4.512 4.170 -0.000 0.000 0.291 237 I C 1.169 177.353 176.117 0.113 0.000 1.031 237 I CA 0.040 61.444 61.300 0.174 0.000 1.293 237 I CB 1.025 39.142 38.000 0.195 0.000 1.403 237 I HN 0.877 nan 8.210 nan 0.000 0.484 238 G N 4.037 112.949 108.800 0.187 0.000 2.141 238 G HA2 -0.080 3.880 3.960 -0.000 0.000 0.242 238 G HA3 -0.080 3.880 3.960 -0.000 0.000 0.242 238 G C 0.184 175.097 174.900 0.023 0.000 0.982 238 G CA -0.192 44.998 45.100 0.149 0.000 0.662 238 G HN 1.156 nan 8.290 nan 0.000 0.527 239 G N -1.292 107.391 108.800 -0.196 0.000 2.489 239 G HA2 0.616 4.576 3.960 -0.000 0.000 0.305 239 G HA3 0.616 4.576 3.960 -0.000 0.000 0.305 239 G C -1.511 173.226 174.900 -0.272 0.000 1.311 239 G CA -0.472 44.441 45.100 -0.312 0.000 0.813 239 G HN 0.777 nan 8.290 nan 0.000 0.480 240 I N 1.202 121.759 120.570 -0.021 0.000 2.447 240 I HA 0.302 4.472 4.170 -0.000 0.000 0.287 240 I C -1.328 175.096 176.117 0.512 0.000 1.023 240 I CA -0.653 60.796 61.300 0.248 0.000 1.083 240 I CB 2.157 40.322 38.000 0.275 0.000 1.245 240 I HN 0.362 nan 8.210 nan 0.000 0.434 241 D N 5.726 126.427 120.400 0.501 0.000 2.329 241 D HA 0.189 4.829 4.640 -0.000 0.000 0.232 241 D C 0.933 177.483 176.300 0.418 0.000 1.088 241 D CA -0.175 54.114 54.000 0.483 0.000 0.835 241 D CB 0.844 41.840 40.800 0.326 0.000 1.078 241 D HN 0.579 nan 8.370 nan 0.000 0.495 242 H N 1.502 120.685 119.070 0.189 0.000 2.545 242 H HA -0.085 4.471 4.556 -0.000 0.000 0.282 242 H C 1.746 176.910 175.328 -0.272 0.000 1.020 242 H CA 0.807 56.827 56.048 -0.046 0.000 1.243 242 H CB 0.542 30.259 29.762 -0.076 0.000 1.377 242 H HN 0.354 nan 8.280 nan 0.000 0.581 243 S N 0.637 116.323 115.700 -0.023 0.000 2.561 243 S HA 0.008 4.478 4.470 -0.000 0.000 0.225 243 S C 1.737 176.248 174.600 -0.149 0.000 0.977 243 S CA 0.134 58.279 58.200 -0.091 0.000 0.926 243 S CB -0.278 62.900 63.200 -0.036 0.000 0.769 243 S HN 0.321 nan 8.310 nan 0.000 0.533 244 L N 0.359 121.449 121.223 -0.222 0.000 2.558 244 L HA 0.314 4.653 4.340 -0.000 0.000 0.225 244 L C 0.349 177.087 176.870 -0.220 0.000 1.128 244 L CA -0.175 54.462 54.840 -0.338 0.000 0.868 244 L CB -0.360 41.252 42.059 -0.746 0.000 1.006 244 L HN 0.569 nan 8.230 nan 0.000 0.454 245 Y N -2.453 117.695 120.300 -0.253 0.000 2.655 245 Y HA 0.683 5.233 4.550 -0.000 0.000 0.336 245 Y C -0.366 175.512 175.900 -0.037 0.000 1.154 245 Y CA -1.648 56.395 58.100 -0.096 0.000 1.055 245 Y CB 0.878 39.347 38.460 0.015 0.000 1.295 245 Y HN -0.102 nan 8.280 nan 0.000 0.465 246 T N -0.891 113.720 114.554 0.095 0.000 2.908 246 T HA 0.788 5.138 4.350 -0.000 0.000 0.290 246 T C 0.363 175.149 174.700 0.142 0.000 1.034 246 T CA -0.215 61.888 62.100 0.006 0.000 1.010 246 T CB 1.096 69.974 68.868 0.017 0.000 1.068 246 T HN 2.315 nan 8.240 nan 0.000 0.481 247 G N 1.626 110.476 108.800 0.083 0.000 2.598 247 G HA2 -0.063 3.897 3.960 -0.000 0.000 0.244 247 G HA3 -0.063 3.897 3.960 -0.000 0.000 0.244 247 G C -0.225 174.797 174.900 0.203 0.000 1.302 247 G CA -0.288 44.893 45.100 0.134 0.000 0.903 247 G HN 1.256 nan 8.290 nan 0.000 0.575 248 S N -0.473 115.331 115.700 0.174 0.000 2.617 248 S HA 0.655 5.124 4.470 -0.000 0.000 0.283 248 S C 0.449 175.048 174.600 -0.000 0.000 1.189 248 S CA -0.571 57.675 58.200 0.076 0.000 1.036 248 S CB 1.392 64.558 63.200 -0.057 0.000 1.014 248 S HN 0.638 nan 8.310 nan 0.000 0.522 249 L N 2.205 123.301 121.223 -0.211 0.000 2.290 249 L HA 0.361 4.701 4.340 -0.000 0.000 0.284 249 L C -1.047 175.459 176.870 -0.607 0.000 1.078 249 L CA -0.231 54.343 54.840 -0.444 0.000 0.815 249 L CB 0.454 42.143 42.059 -0.616 0.000 1.162 249 L HN 0.638 nan 8.230 nan 0.000 0.435 250 W N 2.725 123.614 121.300 -0.685 0.000 2.529 250 W HA 0.463 5.122 4.660 -0.000 0.000 0.321 250 W C -0.710 175.213 176.519 -0.994 0.000 1.047 250 W CA -0.277 56.513 57.345 -0.924 0.000 1.216 250 W CB 1.028 29.584 29.460 -1.507 0.000 1.357 250 W HN 0.200 nan 8.180 nan 0.000 0.489 251 Y N 1.467 121.583 120.300 -0.306 0.000 2.377 251 Y HA 0.534 5.084 4.550 -0.000 0.000 0.339 251 Y C 0.548 176.628 175.900 0.301 0.000 1.011 251 Y CA -0.862 57.223 58.100 -0.025 0.000 1.093 251 Y CB 2.097 40.518 38.460 -0.066 0.000 1.201 251 Y HN 0.172 nan 8.280 nan 0.000 0.455 252 T N 4.499 119.385 114.554 0.554 0.000 2.856 252 T HA 0.499 4.849 4.350 -0.000 0.000 0.283 252 T C -2.865 172.014 174.700 0.297 0.000 1.008 252 T CA -2.646 59.742 62.100 0.480 0.000 0.997 252 T CB 1.129 70.240 68.868 0.405 0.000 0.992 252 T HN 0.249 nan 8.240 nan 0.000 0.454 253 P HA 0.237 nan 4.420 nan 0.000 0.268 253 P C -0.554 176.851 177.300 0.174 0.000 1.205 253 P CA -0.076 63.125 63.100 0.168 0.000 0.771 253 P CB 0.298 32.080 31.700 0.137 0.000 0.858 254 I N 3.965 124.638 120.570 0.172 0.000 2.363 254 I HA 0.125 4.295 4.170 -0.000 0.000 0.292 254 I C 1.952 178.169 176.117 0.166 0.000 1.075 254 I CA 0.035 61.462 61.300 0.212 0.000 1.333 254 I CB 0.538 38.694 38.000 0.261 0.000 1.415 254 I HN 0.455 nan 8.210 nan 0.000 0.502 255 R N 5.880 126.491 120.500 0.186 0.000 2.081 255 R HA -0.016 4.324 4.340 -0.000 0.000 0.235 255 R C 0.781 177.147 176.300 0.110 0.000 1.131 255 R CA 1.320 57.510 56.100 0.149 0.000 0.960 255 R CB 0.283 30.692 30.300 0.182 0.000 0.856 255 R HN 0.621 nan 8.270 nan 0.000 0.436 256 R N 0.025 120.620 120.500 0.159 0.000 2.604 256 R HA 0.103 4.443 4.340 -0.000 0.000 0.270 256 R C -1.626 174.754 176.300 0.134 0.000 1.052 256 R CA -0.492 55.646 56.100 0.062 0.000 0.902 256 R CB 1.580 31.839 30.300 -0.068 0.000 1.233 256 R HN 0.079 nan 8.270 nan 0.000 0.455 257 E N 5.093 125.208 120.200 -0.141 0.000 1.861 257 E HA 0.091 4.441 4.350 -0.000 0.000 0.263 257 E C -0.250 176.242 176.600 -0.180 0.000 1.137 257 E CA -0.061 56.002 56.400 -0.562 0.000 0.944 257 E CB 0.291 29.406 29.700 -0.975 0.000 1.092 257 E HN 0.506 nan 8.360 nan 0.000 0.420 258 W N 1.912 123.141 121.300 -0.118 0.000 4.558 258 W HA 0.162 4.822 4.660 -0.000 0.000 0.167 258 W C -0.392 176.086 176.519 -0.068 0.000 3.435 258 W CA -0.247 57.054 57.345 -0.074 0.000 1.301 258 W CB -0.447 28.947 29.460 -0.111 0.000 2.030 258 W HN 0.056 nan 8.180 nan 0.000 0.464 259 Y N 0.677 120.792 120.300 -0.309 0.000 2.344 259 Y HA 0.333 4.883 4.550 -0.000 0.000 0.330 259 Y C -0.096 175.741 175.900 -0.106 0.000 1.330 259 Y CA -0.405 57.502 58.100 -0.321 0.000 1.479 259 Y CB 0.043 38.185 38.460 -0.530 0.000 1.428 259 Y HN -0.155 nan 8.280 nan 0.000 0.544 260 Y N 0.861 121.370 120.300 0.350 0.000 2.632 260 Y HA 0.117 4.667 4.550 -0.000 0.000 0.336 260 Y C 0.357 176.414 175.900 0.261 0.000 1.237 260 Y CA -0.352 57.963 58.100 0.358 0.000 1.595 260 Y CB -0.254 38.440 38.460 0.389 0.000 1.508 260 Y HN 0.409 nan 8.280 nan 0.000 0.480 261 E N 3.024 123.435 120.200 0.353 0.000 2.259 261 E HA 0.461 4.811 4.350 -0.000 0.000 0.281 261 E C -0.791 175.966 176.600 0.262 0.000 1.027 261 E CA -0.590 55.984 56.400 0.290 0.000 0.838 261 E CB 0.856 30.811 29.700 0.426 0.000 1.066 261 E HN 0.428 nan 8.360 nan 0.000 0.401 262 V N 1.658 121.690 119.914 0.198 0.000 3.158 262 V HA 0.636 4.756 4.120 -0.000 0.000 0.311 262 V C -0.495 175.674 176.094 0.124 0.000 1.181 262 V CA -1.003 61.393 62.300 0.161 0.000 1.054 262 V CB 1.681 33.590 31.823 0.143 0.000 1.085 262 V HN 0.617 nan 8.190 nan 0.000 0.446 263 I N 1.912 122.538 120.570 0.093 0.000 2.418 263 I HA 0.485 4.654 4.170 -0.000 0.000 0.287 263 I C -0.695 175.438 176.117 0.026 0.000 1.008 263 I CA -0.436 60.913 61.300 0.081 0.000 1.104 263 I CB 1.813 39.869 38.000 0.093 0.000 1.264 263 I HN 0.496 nan 8.210 nan 0.000 0.438 264 I N 6.727 127.320 120.570 0.038 0.000 2.342 264 I HA 0.115 4.285 4.170 -0.000 0.000 0.291 264 I C 1.129 177.298 176.117 0.087 0.000 1.010 264 I CA -0.272 61.023 61.300 -0.008 0.000 1.308 264 I CB 1.612 39.590 38.000 -0.038 0.000 1.400 264 I HN 0.503 nan 8.210 nan 0.000 0.488 265 V N 2.875 122.812 119.914 0.038 0.000 3.661 265 V HA 0.388 4.508 4.120 -0.000 0.000 0.271 265 V C 0.533 176.674 176.094 0.077 0.000 1.315 265 V CA 0.083 62.431 62.300 0.080 0.000 1.072 265 V CB -0.106 31.733 31.823 0.027 0.000 0.830 265 V HN 0.873 nan 8.190 nan 0.000 0.443 266 R N -0.308 120.178 120.500 -0.024 0.000 2.604 266 R HA 0.671 5.011 4.340 -0.000 0.000 0.261 266 R C -2.477 173.665 176.300 -0.264 0.000 1.080 266 R CA -0.376 55.633 56.100 -0.151 0.000 0.917 266 R CB 2.623 32.611 30.300 -0.520 0.000 1.252 266 R HN 0.054 nan 8.270 nan 0.000 0.456 267 V N 2.837 122.542 119.914 -0.349 0.000 2.638 267 V HA 0.482 4.602 4.120 -0.000 0.000 0.306 267 V C -0.793 175.214 176.094 -0.145 0.000 1.052 267 V CA -0.734 61.365 62.300 -0.335 0.000 0.885 267 V CB 1.982 33.422 31.823 -0.639 0.000 0.999 267 V HN 0.790 nan 8.190 nan 0.000 0.424 268 E N 4.414 124.578 120.200 -0.061 0.000 2.266 268 E HA 0.608 4.958 4.350 -0.000 0.000 0.268 268 E C -1.498 175.095 176.600 -0.012 0.000 0.879 268 E CA -0.880 55.507 56.400 -0.022 0.000 0.762 268 E CB 2.799 32.518 29.700 0.032 0.000 1.199 268 E HN 0.363 nan 8.360 nan 0.000 0.422 269 I N 3.068 123.638 120.570 0.001 0.000 2.382 269 I HA 0.188 4.358 4.170 -0.000 0.000 0.285 269 I C -0.173 175.971 176.117 0.045 0.000 1.007 269 I CA -0.733 60.584 61.300 0.027 0.000 1.142 269 I CB 0.713 38.723 38.000 0.016 0.000 1.289 269 I HN 0.576 nan 8.210 nan 0.000 0.453 270 N N 5.237 123.980 118.700 0.072 0.000 2.716 270 N HA -0.216 4.524 4.740 -0.000 0.000 0.250 270 N C 1.247 176.782 175.510 0.042 0.000 1.033 270 N CA 1.337 54.427 53.050 0.067 0.000 0.727 270 N CB -0.849 37.682 38.487 0.073 0.000 0.950 270 N HN 1.117 nan 8.380 nan 0.000 0.541 271 G N -1.007 107.813 108.800 0.034 0.000 2.245 271 G HA2 -0.391 3.569 3.960 -0.000 0.000 0.264 271 G HA3 -0.391 3.569 3.960 -0.000 0.000 0.264 271 G C -0.053 174.848 174.900 0.003 0.000 0.985 271 G CA 0.714 45.827 45.100 0.021 0.000 0.625 271 G HN 0.692 nan 8.290 nan 0.000 0.536 272 Q N 1.066 120.868 119.800 0.003 0.000 2.294 272 Q HA 0.421 4.761 4.340 -0.000 0.000 0.257 272 Q C -0.419 175.567 176.000 -0.022 0.000 0.955 272 Q CA -0.615 55.182 55.803 -0.010 0.000 0.936 272 Q CB 0.570 29.305 28.738 -0.005 0.000 1.188 272 Q HN 0.233 nan 8.270 nan 0.000 0.420 273 D N 3.733 124.110 120.400 -0.037 0.000 2.450 273 D HA -0.096 4.544 4.640 -0.000 0.000 0.247 273 D C 0.631 176.923 176.300 -0.014 0.000 1.162 273 D CA 0.037 54.009 54.000 -0.047 0.000 0.879 273 D CB 0.914 41.676 40.800 -0.063 0.000 1.163 273 D HN 0.627 nan 8.370 nan 0.000 0.472 274 L N 4.424 125.652 121.223 0.009 0.000 2.362 274 L HA -0.011 4.329 4.340 -0.000 0.000 0.219 274 L C 1.537 178.445 176.870 0.063 0.000 1.134 274 L CA 1.115 55.981 54.840 0.043 0.000 0.807 274 L CB -0.739 41.363 42.059 0.071 0.000 0.927 274 L HN 0.805 nan 8.230 nan 0.000 0.447 275 K N -0.420 120.018 120.400 0.064 0.000 3.035 275 K HA -0.246 4.073 4.320 -0.000 0.000 0.262 275 K C -0.285 176.314 176.600 -0.001 0.000 1.024 275 K CA 0.631 56.933 56.287 0.025 0.000 0.748 275 K CB -1.107 31.388 32.500 -0.008 0.000 1.247 275 K HN 0.413 nan 8.250 nan 0.000 0.482 276 M N 0.745 120.348 119.600 0.006 0.000 2.359 276 M HA 0.134 4.614 4.480 -0.000 0.000 0.322 276 M C 0.341 176.465 176.300 -0.293 0.000 1.166 276 M CA -0.697 54.509 55.300 -0.156 0.000 1.067 276 M CB 0.733 33.201 32.600 -0.219 0.000 1.523 276 M HN 0.083 nan 8.290 nan 0.000 0.467 277 D N 1.340 121.583 120.400 -0.262 0.000 2.487 277 D HA -0.041 4.599 4.640 -0.000 0.000 0.243 277 D C 1.039 177.086 176.300 -0.422 0.000 1.154 277 D CA -0.134 53.722 54.000 -0.239 0.000 0.876 277 D CB 0.922 41.619 40.800 -0.171 0.000 1.161 277 D HN 0.842 nan 8.370 nan 0.000 0.478 278 c N 3.604 122.009 118.600 -0.326 0.000 2.422 278 c HA -0.004 4.565 4.570 -0.000 0.000 0.286 278 c C 2.200 176.154 174.090 -0.226 0.000 1.412 278 c CA 0.054 56.165 56.329 -0.363 0.000 1.786 278 c CB -0.825 41.678 42.510 -0.011 0.000 1.835 278 c HN 0.713 nan 8.230 nan 0.000 0.533 279 K N 0.932 121.246 120.400 -0.143 0.000 2.211 279 K HA -0.107 4.213 4.320 -0.000 0.000 0.203 279 K C 2.046 178.620 176.600 -0.043 0.000 1.050 279 K CA 1.223 57.502 56.287 -0.012 0.000 0.945 279 K CB -0.137 32.387 32.500 0.040 0.000 0.732 279 K HN 0.470 nan 8.250 nan 0.000 0.451 280 E N 0.059 120.136 120.200 -0.205 0.000 2.110 280 E HA -0.199 4.151 4.350 -0.000 0.000 0.193 280 E C 1.739 178.338 176.600 -0.001 0.000 0.988 280 E CA 1.293 57.600 56.400 -0.154 0.000 0.804 280 E CB -0.314 29.238 29.700 -0.246 0.000 0.745 280 E HN 0.566 nan 8.360 nan 0.000 0.458 281 Y N 0.676 120.998 120.300 0.036 0.000 2.421 281 Y HA -0.053 4.496 4.550 -0.000 0.000 0.292 281 Y C 1.344 177.266 175.900 0.036 0.000 1.136 281 Y CA 0.304 58.420 58.100 0.027 0.000 1.255 281 Y CB 0.166 38.629 38.460 0.004 0.000 0.991 281 Y HN 0.013 nan 8.280 nan 0.000 0.552 282 N N -1.037 117.779 118.700 0.193 0.000 2.351 282 N HA -0.008 4.732 4.740 -0.000 0.000 0.254 282 N C -1.194 174.395 175.510 0.132 0.000 1.241 282 N CA -0.086 53.057 53.050 0.156 0.000 0.883 282 N CB 0.280 38.874 38.487 0.178 0.000 1.202 282 N HN 0.188 nan 8.380 nan 0.000 0.512 283 Y N 2.916 123.164 120.300 -0.087 0.000 2.404 283 Y HA 0.159 4.709 4.550 -0.000 0.000 0.344 283 Y C 0.698 176.469 175.900 -0.215 0.000 0.970 283 Y CA -1.136 56.777 58.100 -0.311 0.000 1.180 283 Y CB 0.608 38.845 38.460 -0.371 0.000 1.138 283 Y HN 0.005 nan 8.280 nan 0.000 0.510 284 D N 3.649 123.624 120.400 -0.709 0.000 2.339 284 D HA 0.091 4.731 4.640 -0.000 0.000 0.217 284 D C -0.478 175.862 176.300 0.067 0.000 1.050 284 D CA 0.151 53.898 54.000 -0.422 0.000 0.856 284 D CB 0.026 40.637 40.800 -0.314 0.000 0.922 284 D HN 0.615 nan 8.370 nan 0.000 0.518 285 K N -2.345 118.053 120.400 -0.003 0.000 2.642 285 K HA 0.548 4.868 4.320 -0.000 0.000 0.290 285 K C -1.691 174.905 176.600 -0.006 0.000 1.006 285 K CA -0.860 55.475 56.287 0.081 0.000 0.869 285 K CB 0.986 33.503 32.500 0.029 0.000 1.499 285 K HN -0.181 nan 8.250 nan 0.000 0.403 286 S N 1.121 116.838 115.700 0.028 0.000 2.561 286 S HA 0.656 5.126 4.470 -0.000 0.000 0.303 286 S C -0.569 174.033 174.600 0.003 0.000 1.110 286 S CA -0.847 57.356 58.200 0.006 0.000 1.034 286 S CB 0.589 63.817 63.200 0.047 0.000 1.010 286 S HN 0.581 nan 8.310 nan 0.000 0.482 287 I N -0.764 119.786 120.570 -0.034 0.000 2.934 287 I HA 0.785 4.955 4.170 -0.000 0.000 0.306 287 I C -1.251 174.926 176.117 0.100 0.000 1.110 287 I CA -1.312 59.999 61.300 0.019 0.000 1.019 287 I CB 1.849 39.769 38.000 -0.134 0.000 1.227 287 I HN 0.248 nan 8.210 nan 0.000 0.434 288 V N 2.697 122.740 119.914 0.215 0.000 2.350 288 V HA 0.381 4.501 4.120 -0.000 0.000 0.276 288 V C -0.896 175.365 176.094 0.279 0.000 1.028 288 V CA 0.111 62.558 62.300 0.245 0.000 0.860 288 V CB 0.857 32.831 31.823 0.251 0.000 0.990 288 V HN 0.752 nan 8.190 nan 0.000 0.453 289 D N 2.929 123.445 120.400 0.192 0.000 2.402 289 D HA 0.234 4.874 4.640 -0.000 0.000 0.252 289 D C 1.028 177.402 176.300 0.123 0.000 1.294 289 D CA -0.118 53.976 54.000 0.156 0.000 0.948 289 D CB 1.916 42.776 40.800 0.101 0.000 1.202 289 D HN 0.458 nan 8.370 nan 0.000 0.561 290 S N 1.367 117.131 115.700 0.107 0.000 2.515 290 S HA 0.019 4.489 4.470 -0.000 0.000 0.231 290 S C 1.797 176.436 174.600 0.064 0.000 0.987 290 S CA 0.525 58.775 58.200 0.082 0.000 0.936 290 S CB 0.075 63.296 63.200 0.035 0.000 0.766 290 S HN 0.408 nan 8.310 nan 0.000 0.528 291 G N 0.396 109.220 108.800 0.041 0.000 3.088 291 G HA2 0.321 4.281 3.960 -0.000 0.000 0.212 291 G HA3 0.321 4.281 3.960 -0.000 0.000 0.212 291 G C 0.020 174.930 174.900 0.017 0.000 1.173 291 G CA 0.011 45.112 45.100 0.002 0.000 0.779 291 G HN 0.477 nan 8.290 nan 0.000 0.540 292 T N -0.460 114.122 114.554 0.046 0.000 2.861 292 T HA 0.365 4.715 4.350 -0.000 0.000 0.287 292 T C 1.152 175.886 174.700 0.056 0.000 1.003 292 T CA -0.422 61.702 62.100 0.041 0.000 0.977 292 T CB 2.093 70.980 68.868 0.032 0.000 0.996 292 T HN -0.052 nan 8.240 nan 0.000 0.448 293 T N 2.894 117.477 114.554 0.048 0.000 2.639 293 T HA -0.028 4.321 4.350 -0.000 0.000 0.261 293 T C 1.106 175.836 174.700 0.050 0.000 1.053 293 T CA 1.046 63.181 62.100 0.057 0.000 1.158 293 T CB -0.161 68.732 68.868 0.043 0.000 0.863 293 T HN 0.441 nan 8.240 nan 0.000 0.413 294 N N 1.372 120.084 118.700 0.020 0.000 2.424 294 N HA 0.300 5.040 4.740 -0.000 0.000 0.257 294 N C -0.654 174.856 175.510 -0.000 0.000 1.250 294 N CA -0.611 52.437 53.050 -0.005 0.000 0.946 294 N CB 0.151 38.611 38.487 -0.045 0.000 1.175 294 N HN 0.099 nan 8.380 nan 0.000 0.477 295 L N 1.268 122.481 121.223 -0.017 0.000 2.283 295 L HA 0.275 4.615 4.340 -0.000 0.000 0.287 295 L C -0.214 176.639 176.870 -0.028 0.000 1.073 295 L CA 0.063 54.898 54.840 -0.010 0.000 0.822 295 L CB -0.217 41.832 42.059 -0.016 0.000 1.186 295 L HN 0.354 nan 8.230 nan 0.000 0.436 296 R N 5.998 126.484 120.500 -0.024 0.000 2.393 296 R HA 0.688 5.028 4.340 -0.000 0.000 0.310 296 R C -1.213 175.081 176.300 -0.010 0.000 0.968 296 R CA -0.746 55.329 56.100 -0.041 0.000 0.867 296 R CB 1.441 31.701 30.300 -0.066 0.000 1.124 296 R HN 0.605 nan 8.270 nan 0.000 0.450 297 L N 3.647 124.888 121.223 0.030 0.000 2.362 297 L HA 0.503 4.842 4.340 -0.000 0.000 0.271 297 L C -2.326 174.596 176.870 0.086 0.000 1.002 297 L CA -2.700 52.195 54.840 0.092 0.000 0.818 297 L CB 2.252 44.428 42.059 0.195 0.000 1.298 297 L HN 0.250 nan 8.230 nan 0.000 0.420 298 P HA -0.059 nan 4.420 nan 0.000 0.265 298 P C 0.345 177.730 177.300 0.141 0.000 1.187 298 P CA 0.190 63.339 63.100 0.081 0.000 0.766 298 P CB 0.635 32.410 31.700 0.125 0.000 0.820 299 K N 4.543 125.012 120.400 0.114 0.000 2.049 299 K HA -0.316 4.003 4.320 -0.000 0.000 0.219 299 K C 1.747 178.460 176.600 0.189 0.000 1.056 299 K CA 2.267 58.643 56.287 0.148 0.000 0.946 299 K CB -0.201 32.362 32.500 0.104 0.000 0.723 299 K HN 0.267 nan 8.250 nan 0.000 0.453 300 K N 0.091 120.573 120.400 0.137 0.000 2.097 300 K HA -0.103 4.217 4.320 -0.000 0.000 0.206 300 K C 1.882 178.546 176.600 0.107 0.000 1.049 300 K CA 1.401 57.745 56.287 0.096 0.000 0.933 300 K CB 0.124 32.649 32.500 0.041 0.000 0.717 300 K HN 0.092 nan 8.250 nan 0.000 0.442 301 V N 1.003 121.006 119.914 0.149 0.000 2.379 301 V HA -0.192 3.928 4.120 -0.000 0.000 0.245 301 V C 1.996 178.181 176.094 0.151 0.000 1.044 301 V CA 1.572 63.974 62.300 0.170 0.000 1.036 301 V CB -0.620 31.346 31.823 0.238 0.000 0.664 301 V HN 0.316 nan 8.190 nan 0.000 0.453 302 F N 1.627 121.611 119.950 0.057 0.000 2.095 302 F HA -0.201 4.326 4.527 -0.000 0.000 0.298 302 F C 2.380 178.211 175.800 0.053 0.000 1.104 302 F CA 2.161 60.194 58.000 0.054 0.000 1.232 302 F CB -0.285 38.748 39.000 0.054 0.000 0.987 302 F HN 0.222 nan 8.300 nan 0.000 0.475 303 E N 0.222 120.437 120.200 0.026 0.000 2.085 303 E HA -0.217 4.133 4.350 -0.000 0.000 0.194 303 E C 2.366 178.878 176.600 -0.146 0.000 0.994 303 E CA 1.157 57.507 56.400 -0.083 0.000 0.801 303 E CB -0.494 29.236 29.700 0.050 0.000 0.743 303 E HN 0.515 nan 8.360 nan 0.000 0.453 304 A N 1.419 124.197 122.820 -0.071 0.000 1.897 304 A HA -0.017 4.303 4.320 -0.000 0.000 0.215 304 A C 2.380 179.902 177.584 -0.104 0.000 1.181 304 A CA 1.462 53.459 52.037 -0.066 0.000 0.620 304 A CB -0.529 18.469 19.000 -0.003 0.000 0.821 304 A HN 0.280 nan 8.150 nan 0.000 0.443 305 A N -0.457 122.294 122.820 -0.115 0.000 1.877 305 A HA 0.002 4.322 4.320 -0.000 0.000 0.216 305 A C 2.208 179.678 177.584 -0.192 0.000 1.186 305 A CA 1.773 53.737 52.037 -0.121 0.000 0.620 305 A CB -0.940 18.006 19.000 -0.090 0.000 0.822 305 A HN 0.379 nan 8.150 nan 0.000 0.443 306 V N 0.322 120.025 119.914 -0.352 0.000 2.343 306 V HA -0.283 3.836 4.120 -0.000 0.000 0.247 306 V C 2.416 178.251 176.094 -0.432 0.000 1.051 306 V CA 2.341 64.384 62.300 -0.430 0.000 1.036 306 V CB -0.729 30.719 31.823 -0.625 0.000 0.654 306 V HN 0.554 nan 8.190 nan 0.000 0.451 307 K N 0.007 120.216 120.400 -0.319 0.000 2.063 307 K HA -0.178 4.141 4.320 -0.000 0.000 0.208 307 K C 2.488 178.964 176.600 -0.206 0.000 1.048 307 K CA 1.725 57.857 56.287 -0.258 0.000 0.928 307 K CB -0.373 32.027 32.500 -0.168 0.000 0.713 307 K HN 0.409 nan 8.250 nan 0.000 0.442 308 S N 0.891 116.499 115.700 -0.153 0.000 2.387 308 S HA -0.026 4.444 4.470 -0.000 0.000 0.226 308 S C 1.911 176.468 174.600 -0.071 0.000 1.026 308 S CA 0.630 58.775 58.200 -0.092 0.000 0.972 308 S CB -0.119 63.047 63.200 -0.056 0.000 0.814 308 S HN 0.184 nan 8.310 nan 0.000 0.477 309 I N 1.068 121.587 120.570 -0.086 0.000 2.315 309 I HA -0.139 4.030 4.170 -0.000 0.000 0.248 309 I C 2.450 178.553 176.117 -0.022 0.000 1.117 309 I CA 1.063 62.380 61.300 0.030 0.000 1.404 309 I CB -0.252 37.831 38.000 0.138 0.000 1.071 309 I HN 0.253 nan 8.210 nan 0.000 0.419 310 K N 1.068 121.275 120.400 -0.321 0.000 2.097 310 K HA -0.105 4.215 4.320 -0.000 0.000 0.205 310 K C 2.300 178.838 176.600 -0.103 0.000 1.050 310 K CA 1.444 57.533 56.287 -0.331 0.000 0.938 310 K CB -0.237 31.905 32.500 -0.596 0.000 0.718 310 K HN 0.288 nan 8.250 nan 0.000 0.442 311 A N 1.560 124.316 122.820 -0.106 0.000 1.902 311 A HA -0.091 4.228 4.320 -0.000 0.000 0.217 311 A C 2.366 179.938 177.584 -0.019 0.000 1.181 311 A CA 1.787 53.789 52.037 -0.058 0.000 0.623 311 A CB -0.628 18.337 19.000 -0.059 0.000 0.818 311 A HN 0.324 nan 8.150 nan 0.000 0.443 312 A N 0.041 122.864 122.820 0.004 0.000 2.015 312 A HA 0.007 4.327 4.320 -0.000 0.000 0.219 312 A C 2.190 179.785 177.584 0.019 0.000 1.163 312 A CA 1.921 53.975 52.037 0.029 0.000 0.646 312 A CB -0.605 18.439 19.000 0.073 0.000 0.806 312 A HN 1.002 nan 8.150 nan 0.000 0.448 313 S N -0.171 115.544 115.700 0.025 0.000 2.572 313 S HA 0.053 4.522 4.470 -0.000 0.000 0.228 313 S C 1.433 176.034 174.600 0.003 0.000 0.963 313 S CA 0.653 58.826 58.200 -0.045 0.000 0.939 313 S CB -0.481 62.646 63.200 -0.121 0.000 0.804 313 S HN 0.765 nan 8.310 nan 0.000 0.480 314 S N 2.070 117.773 115.700 0.004 0.000 2.488 314 S HA -0.184 4.286 4.470 -0.000 0.000 0.246 314 S C 1.859 176.434 174.600 -0.041 0.000 0.992 314 S CA 1.435 59.629 58.200 -0.009 0.000 0.963 314 S CB -1.591 61.596 63.200 -0.021 0.000 0.754 314 S HN 0.799 nan 8.310 nan 0.000 0.519 315 T N -1.071 113.452 114.554 -0.051 0.000 3.007 315 T HA 0.090 4.440 4.350 -0.000 0.000 0.270 315 T C 0.356 174.999 174.700 -0.094 0.000 1.107 315 T CA 0.510 62.573 62.100 -0.061 0.000 1.118 315 T CB -0.390 68.447 68.868 -0.052 0.000 0.889 315 T HN 0.630 nan 8.240 nan 0.000 0.506 316 E N 0.579 120.694 120.200 -0.141 0.000 2.256 316 E HA 0.443 4.793 4.350 -0.000 0.000 0.268 316 E C -1.006 175.279 176.600 -0.525 0.000 0.877 316 E CA -1.071 55.140 56.400 -0.315 0.000 0.757 316 E CB 1.514 31.027 29.700 -0.312 0.000 1.183 316 E HN -0.009 nan 8.360 nan 0.000 0.418 317 K N 2.404 122.482 120.400 -0.537 0.000 2.159 317 K HA 0.489 4.809 4.320 -0.000 0.000 0.266 317 K C -0.843 175.378 176.600 -0.631 0.000 0.975 317 K CA -0.362 55.687 56.287 -0.397 0.000 0.865 317 K CB 0.735 33.148 32.500 -0.145 0.000 1.087 317 K HN 0.371 nan 8.250 nan 0.000 0.446 318 F N 3.089 123.129 119.950 0.150 0.000 2.532 318 F HA 0.345 4.872 4.527 -0.000 0.000 0.321 318 F C -1.525 174.370 175.800 0.157 0.000 1.089 318 F CA -2.083 55.921 58.000 0.008 0.000 0.926 318 F CB 1.427 40.256 39.000 -0.286 0.000 1.168 318 F HN 0.378 nan 8.300 nan 0.000 0.459 319 P HA 0.002 nan 4.420 nan 0.000 0.269 319 P C -0.113 177.385 177.300 0.331 0.000 1.215 319 P CA -0.054 63.179 63.100 0.223 0.000 0.780 319 P CB 1.157 32.937 31.700 0.133 0.000 0.898 320 D N 2.166 122.746 120.400 0.300 0.000 2.190 320 D HA -0.133 4.506 4.640 -0.000 0.000 0.200 320 D C 2.151 178.623 176.300 0.288 0.000 0.992 320 D CA 1.921 56.123 54.000 0.337 0.000 0.854 320 D CB -0.830 40.104 40.800 0.223 0.000 0.936 320 D HN 0.664 nan 8.370 nan 0.000 0.462 321 G N 0.299 109.224 108.800 0.209 0.000 2.450 321 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.220 321 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.220 321 G C 1.440 176.438 174.900 0.163 0.000 1.130 321 G CA 0.397 45.596 45.100 0.165 0.000 0.760 321 G HN 0.255 nan 8.290 nan 0.000 0.557 322 F N 0.536 120.479 119.950 -0.012 0.000 2.102 322 F HA -0.042 4.485 4.527 -0.000 0.000 0.298 322 F C 2.231 177.927 175.800 -0.174 0.000 1.105 322 F CA 1.239 59.132 58.000 -0.178 0.000 1.239 322 F CB -0.431 38.317 39.000 -0.421 0.000 0.991 322 F HN 0.234 nan 8.300 nan 0.000 0.474 323 W N 0.483 121.719 121.300 -0.107 0.000 2.525 323 W HA -0.002 4.658 4.660 -0.000 0.000 0.259 323 W C 1.717 178.306 176.519 0.117 0.000 1.253 323 W CA 0.357 57.552 57.345 -0.249 0.000 1.262 323 W CB -0.455 28.942 29.460 -0.105 0.000 1.122 323 W HN 0.003 nan 8.180 nan 0.000 0.607 324 L N 0.394 121.787 121.223 0.283 0.000 2.591 324 L HA 0.270 4.610 4.340 -0.000 0.000 0.228 324 L C 1.913 178.889 176.870 0.177 0.000 1.133 324 L CA 0.583 55.578 54.840 0.259 0.000 0.880 324 L CB -0.932 41.239 42.059 0.188 0.000 1.033 324 L HN 0.230 nan 8.230 nan 0.000 0.450 325 G N 0.561 109.450 108.800 0.148 0.000 2.166 325 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.260 325 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.260 325 G C 0.730 175.667 174.900 0.061 0.000 0.986 325 G CA 0.777 45.930 45.100 0.088 0.000 0.683 325 G HN 0.545 nan 8.290 nan 0.000 0.527 326 E N -0.589 119.653 120.200 0.071 0.000 2.307 326 E HA 0.088 4.438 4.350 -0.000 0.000 0.195 326 E C 1.268 177.911 176.600 0.073 0.000 0.975 326 E CA 0.793 57.233 56.400 0.067 0.000 0.878 326 E CB 0.167 29.909 29.700 0.070 0.000 0.845 326 E HN 0.860 nan 8.360 nan 0.000 0.488 327 Q N 1.245 121.102 119.800 0.095 0.000 2.365 327 Q HA 0.458 4.798 4.340 -0.000 0.000 0.269 327 Q C -0.559 175.530 176.000 0.149 0.000 1.061 327 Q CA -1.207 54.657 55.803 0.101 0.000 0.816 327 Q CB 1.617 30.410 28.738 0.092 0.000 1.325 327 Q HN -0.061 nan 8.270 nan 0.000 0.446 328 L N -0.024 121.258 121.223 0.098 0.000 2.453 328 L HA 0.688 5.028 4.340 -0.000 0.000 0.261 328 L C -0.571 176.306 176.870 0.012 0.000 1.179 328 L CA -0.564 54.335 54.840 0.098 0.000 0.813 328 L CB 0.623 42.706 42.059 0.041 0.000 1.110 328 L HN 0.481 nan 8.230 nan 0.000 0.466 329 V N 0.354 120.225 119.914 -0.072 0.000 2.540 329 V HA 0.562 4.682 4.120 -0.000 0.000 0.302 329 V C -0.438 175.410 176.094 -0.411 0.000 1.035 329 V CA -0.304 61.757 62.300 -0.399 0.000 0.873 329 V CB 1.607 32.920 31.823 -0.850 0.000 0.992 329 V HN 1.062 nan 8.190 nan 0.000 0.428 330 c N 4.156 122.451 118.600 -0.508 0.000 2.563 330 c HA 0.700 5.270 4.570 -0.000 0.000 0.314 330 c C -0.740 173.102 174.090 -0.413 0.000 1.199 330 c CA -0.948 55.194 56.329 -0.311 0.000 1.564 330 c CB 1.487 43.905 42.510 -0.154 0.000 2.173 330 c HN 0.869 nan 8.230 nan 0.000 0.485 331 W N 1.183 122.498 121.300 0.025 0.000 2.864 331 W HA 0.419 5.079 4.660 -0.000 0.000 0.343 331 W C -0.067 176.456 176.519 0.007 0.000 1.109 331 W CA -0.485 56.868 57.345 0.014 0.000 1.192 331 W CB 1.138 30.601 29.460 0.005 0.000 1.426 331 W HN 0.722 nan 8.180 nan 0.000 0.529 332 Q N 1.628 121.570 119.800 0.237 0.000 2.333 332 Q HA 0.228 4.568 4.340 -0.000 0.000 0.299 332 Q C 0.440 176.518 176.000 0.131 0.000 1.067 332 Q CA 0.195 56.078 55.803 0.133 0.000 0.943 332 Q CB 0.808 29.606 28.738 0.099 0.000 1.233 332 Q HN 0.478 nan 8.270 nan 0.000 0.401 333 A N 3.262 126.134 122.820 0.086 0.000 2.592 333 A HA 0.232 4.552 4.320 -0.000 0.000 0.250 333 A C 1.269 178.896 177.584 0.073 0.000 1.017 333 A CA 0.898 52.979 52.037 0.073 0.000 0.794 333 A CB -1.051 17.973 19.000 0.039 0.000 0.917 333 A HN 1.456 nan 8.150 nan 0.000 0.515 334 G N 1.850 110.704 108.800 0.091 0.000 2.184 334 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.264 334 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.264 334 G C 0.887 175.819 174.900 0.054 0.000 0.975 334 G CA 1.378 46.528 45.100 0.085 0.000 0.642 334 G HN 2.206 nan 8.290 nan 0.000 0.536 335 T N -1.651 112.921 114.554 0.030 0.000 3.105 335 T HA 0.385 4.735 4.350 -0.000 0.000 0.253 335 T C 0.945 175.474 174.700 -0.286 0.000 1.047 335 T CA 0.900 62.971 62.100 -0.048 0.000 0.944 335 T CB 0.180 69.061 68.868 0.021 0.000 1.016 335 T HN 0.391 nan 8.240 nan 0.000 0.544 336 T N 6.062 120.368 114.554 -0.413 0.000 2.800 336 T HA 0.119 4.469 4.350 -0.000 0.000 0.283 336 T C -2.011 172.001 174.700 -1.146 0.000 0.999 336 T CA -0.469 60.963 62.100 -1.113 0.000 1.176 336 T CB 0.594 68.671 68.868 -1.319 0.000 0.973 336 T HN 0.286 nan 8.240 nan 0.000 0.519 337 P HA 0.093 nan 4.420 nan 0.000 0.226 337 P C 0.304 177.442 177.300 -0.271 0.000 1.783 337 P CA -0.376 62.402 63.100 -0.536 0.000 0.980 337 P CB -0.305 31.153 31.700 -0.404 0.000 1.967 338 W N 2.307 123.539 121.300 -0.113 0.000 2.305 338 W HA -0.281 4.378 4.660 -0.000 0.000 0.308 338 W C 2.119 178.707 176.519 0.114 0.000 1.226 338 W CA 1.579 58.917 57.345 -0.011 0.000 1.253 338 W CB -1.494 27.937 29.460 -0.048 0.000 1.146 338 W HN 0.308 nan 8.180 nan 0.000 0.507 339 N N 1.518 120.387 118.700 0.281 0.000 2.453 339 N HA -0.175 4.564 4.740 -0.000 0.000 0.183 339 N C 1.425 177.012 175.510 0.127 0.000 1.041 339 N CA 1.837 54.999 53.050 0.186 0.000 0.900 339 N CB -0.991 37.550 38.487 0.089 0.000 0.961 339 N HN 0.421 nan 8.380 nan 0.000 0.443 340 I N -4.007 116.612 120.570 0.082 0.000 3.059 340 I HA 0.218 4.387 4.170 -0.000 0.000 0.270 340 I C -0.384 175.700 176.117 -0.055 0.000 1.238 340 I CA -0.140 61.137 61.300 -0.039 0.000 1.478 340 I CB -0.264 37.643 38.000 -0.156 0.000 1.097 340 I HN -0.163 nan 8.210 nan 0.000 0.455 341 F N 4.091 124.146 119.950 0.176 0.000 2.384 341 F HA 0.487 5.014 4.527 -0.000 0.000 0.338 341 F C -1.915 174.047 175.800 0.270 0.000 1.103 341 F CA -2.570 55.595 58.000 0.274 0.000 1.157 341 F CB 0.393 39.573 39.000 0.300 0.000 1.167 341 F HN -0.115 nan 8.300 nan 0.000 0.529 342 P HA 0.192 nan 4.420 nan 0.000 0.276 342 P C -0.861 176.680 177.300 0.402 0.000 1.244 342 P CA -0.286 63.022 63.100 0.347 0.000 0.801 342 P CB 1.762 33.615 31.700 0.254 0.000 1.006 343 V N 0.498 120.571 119.914 0.266 0.000 2.686 343 V HA 0.458 4.578 4.120 -0.000 0.000 0.295 343 V C 0.166 176.381 176.094 0.202 0.000 1.057 343 V CA -0.555 61.891 62.300 0.243 0.000 1.012 343 V CB 0.334 32.246 31.823 0.150 0.000 1.006 343 V HN 0.308 nan 8.190 nan 0.000 0.477 344 I N 3.297 123.986 120.570 0.197 0.000 2.378 344 I HA 0.455 4.624 4.170 -0.000 0.000 0.291 344 I C 0.031 176.162 176.117 0.023 0.000 0.992 344 I CA -0.113 61.240 61.300 0.087 0.000 1.154 344 I CB 1.902 39.936 38.000 0.055 0.000 1.315 344 I HN 0.708 nan 8.210 nan 0.000 0.448 345 S N 7.233 122.913 115.700 -0.033 0.000 2.449 345 S HA 0.619 5.088 4.470 -0.000 0.000 0.310 345 S C -0.431 174.073 174.600 -0.159 0.000 1.096 345 S CA -0.619 57.507 58.200 -0.123 0.000 1.095 345 S CB 1.244 64.362 63.200 -0.136 0.000 1.007 345 S HN 0.356 nan 8.310 nan 0.000 0.474 346 L N 3.796 124.854 121.223 -0.276 0.000 2.298 346 L HA 0.483 4.823 4.340 -0.000 0.000 0.284 346 L C -1.274 175.344 176.870 -0.420 0.000 1.013 346 L CA -0.799 53.865 54.840 -0.293 0.000 0.824 346 L CB 0.625 42.493 42.059 -0.318 0.000 1.221 346 L HN 0.603 nan 8.230 nan 0.000 0.418 347 Y N 3.984 124.032 120.300 -0.420 0.000 2.313 347 Y HA 0.483 5.032 4.550 -0.000 0.000 0.332 347 Y C 0.130 175.750 175.900 -0.468 0.000 1.071 347 Y CA -0.333 57.493 58.100 -0.457 0.000 1.169 347 Y CB 1.006 39.247 38.460 -0.365 0.000 1.192 347 Y HN 0.366 nan 8.280 nan 0.000 0.487 348 L N 4.270 125.140 121.223 -0.588 0.000 2.346 348 L HA 0.472 4.812 4.340 -0.000 0.000 0.274 348 L C 0.047 176.698 176.870 -0.365 0.000 1.007 348 L CA -1.083 53.424 54.840 -0.555 0.000 0.818 348 L CB 1.791 43.328 42.059 -0.870 0.000 1.284 348 L HN 0.619 nan 8.230 nan 0.000 0.424 349 M N 1.744 121.281 119.600 -0.105 0.000 2.261 349 M HA 0.149 4.629 4.480 -0.000 0.000 0.350 349 M C 0.514 176.914 176.300 0.167 0.000 1.343 349 M CA 0.409 55.735 55.300 0.043 0.000 1.003 349 M CB 0.562 33.209 32.600 0.077 0.000 1.848 349 M HN 0.731 nan 8.290 nan 0.000 0.456 350 G N 3.461 112.417 108.800 0.259 0.000 2.557 350 G HA2 0.235 4.194 3.960 -0.000 0.000 0.292 350 G HA3 0.235 4.194 3.960 -0.000 0.000 0.292 350 G C -0.051 175.022 174.900 0.289 0.000 1.237 350 G CA -0.474 44.882 45.100 0.427 0.000 0.978 350 G HN 0.898 nan 8.290 nan 0.000 0.498 351 E N -1.484 118.875 120.200 0.265 0.000 2.435 351 E HA 0.056 4.405 4.350 -0.000 0.000 0.195 351 E C 0.288 176.961 176.600 0.121 0.000 1.029 351 E CA -0.014 56.482 56.400 0.161 0.000 0.865 351 E CB 0.513 30.276 29.700 0.106 0.000 0.833 351 E HN 0.070 nan 8.360 nan 0.000 0.510 352 V N 2.026 122.027 119.914 0.145 0.000 2.481 352 V HA 0.063 4.183 4.120 -0.000 0.000 0.286 352 V C 0.435 176.595 176.094 0.109 0.000 1.042 352 V CA -0.549 61.818 62.300 0.112 0.000 0.928 352 V CB 1.618 33.510 31.823 0.116 0.000 0.986 352 V HN 0.058 nan 8.190 nan 0.000 0.462 353 T N 5.729 120.331 114.554 0.080 0.000 2.849 353 T HA -0.013 4.337 4.350 -0.000 0.000 0.289 353 T C 0.903 175.649 174.700 0.077 0.000 1.010 353 T CA 0.513 62.656 62.100 0.070 0.000 1.161 353 T CB -0.373 68.526 68.868 0.051 0.000 0.989 353 T HN 0.859 nan 8.240 nan 0.000 0.523 354 N N 1.152 119.898 118.700 0.077 0.000 2.741 354 N HA -0.170 4.570 4.740 -0.000 0.000 0.250 354 N C -0.171 175.401 175.510 0.102 0.000 1.115 354 N CA 0.905 54.002 53.050 0.077 0.000 0.724 354 N CB -0.818 37.705 38.487 0.060 0.000 1.090 354 N HN 0.844 nan 8.380 nan 0.000 0.558 355 Q N 0.433 120.312 119.800 0.132 0.000 2.356 355 Q HA 0.588 4.927 4.340 -0.000 0.000 0.270 355 Q C -0.686 175.445 176.000 0.218 0.000 1.058 355 Q CA -0.510 55.399 55.803 0.176 0.000 0.802 355 Q CB 1.597 30.449 28.738 0.190 0.000 1.303 355 Q HN 0.294 nan 8.270 nan 0.000 0.444 356 S N 2.285 118.136 115.700 0.252 0.000 2.704 356 S HA 0.873 5.343 4.470 -0.000 0.000 0.296 356 S C -0.805 173.985 174.600 0.317 0.000 1.138 356 S CA -0.710 57.633 58.200 0.238 0.000 0.875 356 S CB 1.166 64.468 63.200 0.170 0.000 1.151 356 S HN 0.588 nan 8.310 nan 0.000 0.500 357 F N -1.300 118.671 119.950 0.036 0.000 2.650 357 F HA 0.891 5.418 4.527 -0.000 0.000 0.320 357 F C -0.628 174.966 175.800 -0.343 0.000 1.091 357 F CA -1.350 56.515 58.000 -0.224 0.000 0.962 357 F CB 1.377 39.986 39.000 -0.652 0.000 1.363 357 F HN 0.941 nan 8.300 nan 0.000 0.482 358 R N 1.789 122.040 120.500 -0.415 0.000 2.807 358 R HA 0.838 5.177 4.340 -0.000 0.000 0.276 358 R C -1.532 174.474 176.300 -0.489 0.000 0.979 358 R CA -0.968 54.646 56.100 -0.809 0.000 0.928 358 R CB 2.488 31.919 30.300 -1.449 0.000 1.191 358 R HN 0.983 nan 8.270 nan 0.000 0.471 359 I N -0.745 119.486 120.570 -0.565 0.000 2.433 359 I HA 0.522 4.692 4.170 -0.000 0.000 0.292 359 I C -1.050 174.924 176.117 -0.238 0.000 1.001 359 I CA -0.741 60.276 61.300 -0.472 0.000 1.119 359 I CB 2.493 39.907 38.000 -0.977 0.000 1.289 359 I HN 0.512 nan 8.210 nan 0.000 0.438 360 T N 7.092 121.657 114.554 0.018 0.000 2.807 360 T HA 0.616 4.966 4.350 -0.000 0.000 0.279 360 T C -0.146 174.670 174.700 0.194 0.000 0.993 360 T CA -0.329 61.806 62.100 0.058 0.000 0.970 360 T CB 1.492 70.366 68.868 0.009 0.000 0.950 360 T HN 0.426 nan 8.240 nan 0.000 0.441 361 I N 3.620 124.289 120.570 0.165 0.000 2.404 361 I HA 0.445 4.615 4.170 -0.000 0.000 0.293 361 I C -0.259 175.962 176.117 0.174 0.000 0.992 361 I CA -0.916 60.492 61.300 0.181 0.000 1.149 361 I CB 1.414 39.554 38.000 0.233 0.000 1.315 361 I HN 0.329 nan 8.210 nan 0.000 0.446 362 L N 6.961 128.228 121.223 0.073 0.000 2.387 362 L HA 0.423 4.763 4.340 -0.000 0.000 0.266 362 L C -1.324 175.403 176.870 -0.238 0.000 1.059 362 L CA -1.554 53.286 54.840 -0.000 0.000 0.801 362 L CB 1.167 43.188 42.059 -0.063 0.000 1.223 362 L HN 0.387 nan 8.230 nan 0.000 0.456 363 P HA -0.158 nan 4.420 nan 0.000 0.225 363 P C 0.703 177.686 177.300 -0.529 0.000 1.148 363 P CA 1.031 63.528 63.100 -1.004 0.000 0.779 363 P CB 0.357 31.778 31.700 -0.466 0.000 0.780 364 Q N -0.260 119.242 119.800 -0.496 0.000 2.364 364 Q HA -0.142 4.198 4.340 -0.000 0.000 0.209 364 Q C 2.102 177.960 176.000 -0.237 0.000 0.977 364 Q CA 1.502 56.964 55.803 -0.568 0.000 0.885 364 Q CB -0.576 27.727 28.738 -0.725 0.000 0.941 364 Q HN 0.342 nan 8.270 nan 0.000 0.464 365 Q N -1.656 118.028 119.800 -0.192 0.000 2.200 365 Q HA -0.002 4.338 4.340 -0.000 0.000 0.197 365 Q C 1.310 177.324 176.000 0.024 0.000 0.953 365 Q CA 0.972 56.745 55.803 -0.050 0.000 0.851 365 Q CB -0.187 28.556 28.738 0.008 0.000 0.938 365 Q HN 0.688 nan 8.270 nan 0.000 0.488 366 Y N -1.158 119.164 120.300 0.036 0.000 2.490 366 Y HA 0.391 4.941 4.550 -0.000 0.000 0.281 366 Y C -0.177 175.738 175.900 0.024 0.000 1.174 366 Y CA -0.275 57.828 58.100 0.006 0.000 1.295 366 Y CB -0.146 38.308 38.460 -0.009 0.000 1.062 366 Y HN -0.161 nan 8.280 nan 0.000 0.522 367 L N 3.100 124.330 121.223 0.011 0.000 2.277 367 L HA 0.440 4.780 4.340 -0.000 0.000 0.284 367 L C -0.004 177.017 176.870 0.252 0.000 1.028 367 L CA -0.681 54.229 54.840 0.117 0.000 0.835 367 L CB 1.355 43.322 42.059 -0.153 0.000 1.215 367 L HN 0.096 nan 8.230 nan 0.000 0.425 368 R N 5.005 125.670 120.500 0.274 0.000 2.234 368 R HA 0.350 4.690 4.340 -0.000 0.000 0.324 368 R C -2.439 174.039 176.300 0.296 0.000 1.054 368 R CA -1.504 54.742 56.100 0.245 0.000 0.912 368 R CB 1.057 31.440 30.300 0.139 0.000 1.030 368 R HN 0.220 nan 8.270 nan 0.000 0.455 369 P HA -0.083 nan 4.420 nan 0.000 0.263 369 P C -1.241 176.054 177.300 -0.008 0.000 1.195 369 P CA 0.091 63.223 63.100 0.053 0.000 0.762 369 P CB 0.809 32.557 31.700 0.079 0.000 0.799 370 V N 0.534 120.396 119.914 -0.087 0.000 2.841 370 V HA 0.583 4.703 4.120 -0.000 0.000 0.310 370 V C -0.449 175.605 176.094 -0.067 0.000 1.090 370 V CA -1.360 60.914 62.300 -0.044 0.000 0.930 370 V CB 2.176 33.995 31.823 -0.006 0.000 1.014 370 V HN 0.201 nan 8.190 nan 0.000 0.425 371 E N 2.401 122.579 120.200 -0.036 0.000 2.344 371 E HA 0.241 4.591 4.350 -0.000 0.000 0.270 371 E C -0.258 176.321 176.600 -0.034 0.000 1.021 371 E CA 0.184 56.565 56.400 -0.032 0.000 0.887 371 E CB 0.987 30.678 29.700 -0.014 0.000 0.997 371 E HN 0.947 nan 8.360 nan 0.000 0.429 372 D N 2.728 123.105 120.400 -0.039 0.000 2.488 372 D HA -0.072 4.568 4.640 -0.000 0.000 0.238 372 D C 0.705 176.991 176.300 -0.024 0.000 1.138 372 D CA 0.043 54.022 54.000 -0.035 0.000 0.873 372 D CB 0.931 41.709 40.800 -0.037 0.000 1.183 372 D HN 0.298 nan 8.370 nan 0.000 0.458 373 V N 3.276 123.178 119.914 -0.021 0.000 3.099 373 V HA -0.177 3.943 4.120 -0.000 0.000 0.269 373 V C 1.760 177.845 176.094 -0.015 0.000 1.150 373 V CA 2.014 64.304 62.300 -0.016 0.000 1.165 373 V CB -1.015 30.801 31.823 -0.012 0.000 0.756 373 V HN 0.699 nan 8.190 nan 0.000 0.527 374 A N -1.982 120.827 122.820 -0.017 0.000 2.431 374 A HA 0.275 4.595 4.320 -0.000 0.000 0.239 374 A C 1.389 178.965 177.584 -0.014 0.000 1.230 374 A CA 0.850 52.879 52.037 -0.015 0.000 0.928 374 A CB 0.154 19.145 19.000 -0.016 0.000 1.006 374 A HN 0.438 nan 8.150 nan 0.000 0.520 375 T N 0.600 115.145 114.554 -0.015 0.000 7.366 375 T HA -0.243 4.107 4.350 -0.000 0.000 0.298 375 T C 0.920 175.613 174.700 -0.012 0.000 2.046 375 T CA 1.043 63.135 62.100 -0.013 0.000 3.126 375 T CB -2.554 66.307 68.868 -0.011 0.000 2.130 375 T HN 1.379 nan 8.240 nan 0.000 1.215 376 S N 0.770 116.462 115.700 -0.013 0.000 2.731 376 S HA 0.078 4.548 4.470 -0.000 0.000 0.249 376 S C 1.061 175.656 174.600 -0.008 0.000 1.390 376 S CA 0.017 58.211 58.200 -0.010 0.000 0.964 376 S CB 0.402 63.595 63.200 -0.011 0.000 0.965 376 S HN 0.576 nan 8.310 nan 0.000 0.579 377 Q N 0.073 119.871 119.800 -0.003 0.000 2.360 377 Q HA 0.166 4.506 4.340 -0.000 0.000 0.202 377 Q C -0.636 175.371 176.000 0.011 0.000 0.915 377 Q CA -0.154 55.649 55.803 0.000 0.000 0.943 377 Q CB -0.000 28.738 28.738 0.001 0.000 1.064 377 Q HN 0.588 nan 8.270 nan 0.000 0.511 378 D N 1.659 122.065 120.400 0.011 0.000 2.382 378 D HA 0.038 4.678 4.640 -0.000 0.000 0.240 378 D C -0.422 175.891 176.300 0.021 0.000 1.146 378 D CA 0.396 54.414 54.000 0.030 0.000 0.897 378 D CB 0.693 41.502 40.800 0.015 0.000 1.197 378 D HN -0.048 nan 8.370 nan 0.000 0.432 379 D N 0.811 121.254 120.400 0.071 0.000 2.317 379 D HA 0.237 4.877 4.640 -0.000 0.000 0.234 379 D C -0.326 175.935 176.300 -0.066 0.000 1.112 379 D CA -0.155 53.852 54.000 0.012 0.000 0.840 379 D CB 0.682 41.581 40.800 0.166 0.000 1.078 379 D HN 0.177 nan 8.370 nan 0.000 0.486 380 c N 2.590 120.973 118.600 -0.363 0.000 2.562 380 c HA 0.707 5.277 4.570 -0.000 0.000 0.332 380 c C -0.685 173.021 174.090 -0.641 0.000 1.201 380 c CA -0.733 55.412 56.329 -0.308 0.000 1.803 380 c CB 0.386 42.807 42.510 -0.148 0.000 2.328 380 c HN 0.563 nan 8.230 nan 0.000 0.500 381 Y N -0.364 119.994 120.300 0.095 0.000 2.609 381 Y HA 0.526 5.076 4.550 -0.000 0.000 0.336 381 Y C -0.192 175.808 175.900 0.167 0.000 1.129 381 Y CA -0.980 57.204 58.100 0.141 0.000 1.040 381 Y CB 1.258 39.828 38.460 0.184 0.000 1.310 381 Y HN 0.452 nan 8.280 nan 0.000 0.460 382 K N 1.125 121.719 120.400 0.324 0.000 2.203 382 K HA 0.417 4.736 4.320 -0.000 0.000 0.251 382 K C -1.470 175.268 176.600 0.230 0.000 0.944 382 K CA -0.949 55.485 56.287 0.245 0.000 0.829 382 K CB 1.945 34.524 32.500 0.133 0.000 1.125 382 K HN 0.519 nan 8.250 nan 0.000 0.430 383 F N 2.067 121.902 119.950 -0.191 0.000 2.502 383 F HA 0.149 4.675 4.527 -0.000 0.000 0.371 383 F C 0.499 176.264 175.800 -0.058 0.000 1.083 383 F CA -0.530 57.290 58.000 -0.301 0.000 1.174 383 F CB 0.437 38.875 39.000 -0.935 0.000 1.096 383 F HN 0.634 nan 8.300 nan 0.000 0.545 384 A N 7.916 130.607 122.820 -0.214 0.000 2.640 384 A HA 0.381 4.701 4.320 -0.000 0.000 0.282 384 A C 0.122 177.516 177.584 -0.317 0.000 1.357 384 A CA -0.201 51.730 52.037 -0.177 0.000 0.946 384 A CB -1.129 17.865 19.000 -0.011 0.000 1.065 384 A HN 0.626 nan 8.150 nan 0.000 0.541 385 I N 1.148 121.288 120.570 -0.716 0.000 2.436 385 I HA 0.397 4.567 4.170 -0.000 0.000 0.289 385 I C -0.025 176.003 176.117 -0.147 0.000 1.010 385 I CA -0.354 60.653 61.300 -0.489 0.000 1.098 385 I CB 2.211 39.799 38.000 -0.687 0.000 1.266 385 I HN 0.301 nan 8.210 nan 0.000 0.434 386 S N 4.315 119.977 115.700 -0.064 0.000 2.651 386 S HA 0.448 4.918 4.470 -0.000 0.000 0.279 386 S C -0.932 173.328 174.600 -0.567 0.000 1.148 386 S CA -0.919 57.113 58.200 -0.281 0.000 0.837 386 S CB 1.994 65.076 63.200 -0.198 0.000 1.138 386 S HN 0.642 nan 8.310 nan 0.000 0.478 387 Q N 0.617 119.821 119.800 -0.994 0.000 2.314 387 Q HA 0.525 4.865 4.340 -0.000 0.000 0.258 387 Q C -0.654 175.168 176.000 -0.296 0.000 0.954 387 Q CA -0.186 55.184 55.803 -0.721 0.000 0.890 387 Q CB 0.958 29.245 28.738 -0.751 0.000 1.210 387 Q HN 0.737 nan 8.270 nan 0.000 0.410 388 S N 1.140 116.740 115.700 -0.167 0.000 2.536 388 S HA 0.408 4.878 4.470 -0.000 0.000 0.298 388 S C -0.004 174.540 174.600 -0.094 0.000 1.083 388 S CA -0.257 57.874 58.200 -0.115 0.000 0.995 388 S CB 1.498 64.639 63.200 -0.099 0.000 1.058 388 S HN 0.719 nan 8.310 nan 0.000 0.488 389 S N 0.999 116.641 115.700 -0.097 0.000 2.559 389 S HA 0.133 4.602 4.470 -0.000 0.000 0.226 389 S C 0.713 175.221 174.600 -0.154 0.000 1.000 389 S CA 0.342 58.483 58.200 -0.099 0.000 0.948 389 S CB -0.081 63.083 63.200 -0.060 0.000 0.870 389 S HN 0.851 nan 8.310 nan 0.000 0.497 390 T N -1.715 112.742 114.554 -0.163 0.000 3.339 390 T HA 0.623 4.973 4.350 -0.000 0.000 0.292 390 T C 0.838 175.398 174.700 -0.233 0.000 1.012 390 T CA 0.072 62.056 62.100 -0.193 0.000 0.937 390 T CB 0.022 68.799 68.868 -0.151 0.000 1.164 390 T HN 1.269 nan 8.240 nan 0.000 0.509 391 G N 1.134 109.792 108.800 -0.238 0.000 2.710 391 G HA2 -0.047 3.913 3.960 -0.000 0.000 0.668 391 G HA3 -0.047 3.913 3.960 -0.000 0.000 0.668 391 G C -0.447 174.382 174.900 -0.119 0.000 1.320 391 G CA -0.662 44.322 45.100 -0.193 0.000 0.860 391 G HN 0.495 nan 8.290 nan 0.000 0.538 392 T N 0.156 114.668 114.554 -0.070 0.000 2.870 392 T HA 0.466 4.816 4.350 -0.000 0.000 0.300 392 T C 0.422 175.084 174.700 -0.063 0.000 0.989 392 T CA 0.218 62.295 62.100 -0.038 0.000 1.139 392 T CB 1.236 70.105 68.868 0.001 0.000 0.920 392 T HN 1.143 nan 8.240 nan 0.000 0.537 393 V N 5.400 125.286 119.914 -0.046 0.000 2.376 393 V HA 0.302 4.422 4.120 -0.000 0.000 0.287 393 V C 0.068 176.165 176.094 0.005 0.000 1.015 393 V CA -0.682 61.596 62.300 -0.037 0.000 0.834 393 V CB 1.255 33.050 31.823 -0.048 0.000 1.001 393 V HN 0.903 nan 8.190 nan 0.000 0.428 394 M N 4.613 124.233 119.600 0.034 0.000 2.497 394 M HA 0.359 4.839 4.480 -0.000 0.000 0.336 394 M C 1.021 177.377 176.300 0.094 0.000 1.378 394 M CA 0.131 55.471 55.300 0.066 0.000 1.375 394 M CB 0.468 33.121 32.600 0.087 0.000 1.337 394 M HN 0.775 nan 8.290 nan 0.000 0.461 395 G N 1.096 109.942 108.800 0.077 0.000 2.516 395 G HA2 0.441 4.401 3.960 -0.000 0.000 0.276 395 G HA3 0.441 4.401 3.960 -0.000 0.000 0.276 395 G C 0.885 175.853 174.900 0.114 0.000 1.390 395 G CA -0.019 45.133 45.100 0.086 0.000 1.050 395 G HN 0.730 nan 8.290 nan 0.000 0.519 396 A N -1.103 121.789 122.820 0.120 0.000 1.940 396 A HA -0.042 4.278 4.320 -0.000 0.000 0.219 396 A C 2.563 180.229 177.584 0.138 0.000 1.176 396 A CA 2.823 54.948 52.037 0.147 0.000 0.631 396 A CB -0.920 18.211 19.000 0.218 0.000 0.814 396 A HN 1.348 nan 8.150 nan 0.000 0.446 397 V N -2.347 117.639 119.914 0.120 0.000 2.759 397 V HA -0.149 3.971 4.120 -0.000 0.000 0.256 397 V C 1.966 178.129 176.094 0.116 0.000 1.080 397 V CA 1.607 63.972 62.300 0.108 0.000 1.101 397 V CB -0.807 31.072 31.823 0.093 0.000 0.698 397 V HN 0.417 nan 8.190 nan 0.000 0.477 398 I N -0.201 120.454 120.570 0.143 0.000 2.400 398 I HA 0.013 4.183 4.170 -0.000 0.000 0.248 398 I C 2.600 178.894 176.117 0.294 0.000 1.109 398 I CA 1.521 62.946 61.300 0.209 0.000 1.425 398 I CB -0.875 37.237 38.000 0.187 0.000 1.094 398 I HN 0.320 nan 8.210 nan 0.000 0.425 399 M N 0.301 120.041 119.600 0.233 0.000 2.279 399 M HA -0.163 4.317 4.480 -0.000 0.000 0.264 399 M C 1.833 178.213 176.300 0.134 0.000 1.062 399 M CA 1.384 56.827 55.300 0.238 0.000 1.099 399 M CB -0.470 32.220 32.600 0.150 0.000 1.394 399 M HN 0.203 nan 8.290 nan 0.000 0.426 400 E N 0.124 120.358 120.200 0.057 0.000 2.333 400 E HA -0.113 4.237 4.350 -0.000 0.000 0.198 400 E C 1.935 178.475 176.600 -0.100 0.000 1.007 400 E CA 0.861 57.250 56.400 -0.019 0.000 0.845 400 E CB -0.199 29.508 29.700 0.011 0.000 0.766 400 E HN 0.626 nan 8.360 nan 0.000 0.507 401 G N -0.181 108.461 108.800 -0.263 0.000 2.939 401 G HA2 0.100 4.060 3.960 -0.000 0.000 0.210 401 G HA3 0.100 4.060 3.960 -0.000 0.000 0.210 401 G C 0.098 174.326 174.900 -1.119 0.000 1.160 401 G CA -0.096 44.573 45.100 -0.719 0.000 0.770 401 G HN -0.009 nan 8.290 nan 0.000 0.543 402 F N -2.181 117.796 119.950 0.045 0.000 2.613 402 F HA 0.474 5.000 4.527 -0.000 0.000 0.314 402 F C -0.949 174.903 175.800 0.087 0.000 1.075 402 F CA -1.739 56.301 58.000 0.067 0.000 0.945 402 F CB 1.518 40.610 39.000 0.153 0.000 1.310 402 F HN -0.105 nan 8.300 nan 0.000 0.467 403 Y N 2.287 122.648 120.300 0.101 0.000 2.350 403 Y HA 0.641 5.191 4.550 -0.000 0.000 0.340 403 Y C -0.984 174.798 175.900 -0.196 0.000 1.006 403 Y CA -1.466 56.607 58.100 -0.045 0.000 1.166 403 Y CB 0.747 39.175 38.460 -0.053 0.000 1.168 403 Y HN 0.294 nan 8.280 nan 0.000 0.502 404 V N 7.472 127.118 119.914 -0.447 0.000 2.384 404 V HA 0.357 4.477 4.120 -0.000 0.000 0.287 404 V C -0.615 174.927 176.094 -0.921 0.000 1.020 404 V CA -1.027 60.800 62.300 -0.789 0.000 0.850 404 V CB 1.329 32.750 31.823 -0.670 0.000 0.987 404 V HN 0.548 nan 8.190 nan 0.000 0.436 405 V N 5.600 124.888 119.914 -1.043 0.000 2.350 405 V HA 0.405 4.525 4.120 -0.000 0.000 0.276 405 V C -0.369 175.206 176.094 -0.865 0.000 1.028 405 V CA -0.275 61.534 62.300 -0.817 0.000 0.860 405 V CB 0.941 32.394 31.823 -0.618 0.000 0.990 405 V HN 0.713 nan 8.190 nan 0.000 0.453 406 F N 2.906 122.332 119.950 -0.873 0.000 2.451 406 F HA 0.279 4.806 4.527 -0.000 0.000 0.356 406 F C 0.771 176.203 175.800 -0.614 0.000 1.178 406 F CA -0.451 56.971 58.000 -0.964 0.000 1.210 406 F CB 0.464 38.340 39.000 -1.874 0.000 1.504 406 F HN 0.434 nan 8.300 nan 0.000 0.598 407 D N 3.013 123.283 120.400 -0.217 0.000 2.517 407 D HA 0.106 4.746 4.640 -0.000 0.000 0.220 407 D C 1.418 177.736 176.300 0.030 0.000 1.158 407 D CA 0.076 54.028 54.000 -0.080 0.000 0.992 407 D CB 0.283 41.046 40.800 -0.062 0.000 1.058 407 D HN 0.432 nan 8.370 nan 0.000 0.516 408 R N 1.761 122.315 120.500 0.090 0.000 2.096 408 R HA -0.129 4.211 4.340 -0.000 0.000 0.235 408 R C 2.024 178.436 176.300 0.187 0.000 1.127 408 R CA 1.463 57.710 56.100 0.245 0.000 0.968 408 R CB -0.070 30.402 30.300 0.287 0.000 0.861 408 R HN 0.383 nan 8.270 nan 0.000 0.440 409 A N 1.099 123.996 122.820 0.128 0.000 1.972 409 A HA -0.139 4.181 4.320 -0.000 0.000 0.219 409 A C 1.737 179.350 177.584 0.048 0.000 1.169 409 A CA 1.231 53.324 52.037 0.092 0.000 0.635 409 A CB -0.147 18.897 19.000 0.074 0.000 0.810 409 A HN 0.231 nan 8.150 nan 0.000 0.446 410 R N -1.533 118.977 120.500 0.016 0.000 2.509 410 R HA 0.199 4.538 4.340 -0.000 0.000 0.300 410 R C -0.006 176.293 176.300 -0.002 0.000 0.985 410 R CA 0.196 56.280 56.100 -0.026 0.000 1.092 410 R CB 0.116 30.351 30.300 -0.110 0.000 1.237 410 R HN 0.474 nan 8.270 nan 0.000 0.546 411 K N 2.198 122.633 120.400 0.057 0.000 3.278 411 K HA -0.240 4.080 4.320 -0.000 0.000 0.270 411 K C -1.095 175.562 176.600 0.095 0.000 0.955 411 K CA 0.836 57.181 56.287 0.097 0.000 0.723 411 K CB -0.658 31.879 32.500 0.062 0.000 1.382 411 K HN 0.455 nan 8.250 nan 0.000 0.461 412 R N 0.120 120.671 120.500 0.086 0.000 2.710 412 R HA 0.618 4.958 4.340 -0.000 0.000 0.270 412 R C -0.868 175.483 176.300 0.085 0.000 1.021 412 R CA -1.169 54.995 56.100 0.107 0.000 0.889 412 R CB 1.106 31.441 30.300 0.058 0.000 1.243 412 R HN 0.085 nan 8.270 nan 0.000 0.464 413 I N 1.251 121.875 120.570 0.089 0.000 2.406 413 I HA 0.445 4.614 4.170 -0.000 0.000 0.290 413 I C 0.107 176.100 176.117 -0.206 0.000 0.999 413 I CA -0.920 60.252 61.300 -0.213 0.000 1.124 413 I CB 2.208 40.014 38.000 -0.323 0.000 1.289 413 I HN 0.869 nan 8.210 nan 0.000 0.441 414 G N 5.397 113.838 108.800 -0.598 0.000 2.389 414 G HA2 0.716 4.676 3.960 -0.000 0.000 0.328 414 G HA3 0.716 4.676 3.960 -0.000 0.000 0.328 414 G C -1.275 173.048 174.900 -0.962 0.000 1.133 414 G CA -0.222 44.263 45.100 -1.025 0.000 0.891 414 G HN 0.338 nan 8.290 nan 0.000 0.485 415 F N 0.465 120.064 119.950 -0.584 0.000 2.540 415 F HA 0.732 5.259 4.527 -0.000 0.000 0.317 415 F C 0.379 176.009 175.800 -0.284 0.000 1.104 415 F CA -0.641 57.133 58.000 -0.376 0.000 0.913 415 F CB 2.718 41.532 39.000 -0.311 0.000 1.170 415 F HN 0.713 nan 8.300 nan 0.000 0.450 416 A N 1.561 124.409 122.820 0.047 0.000 2.539 416 A HA 0.740 5.060 4.320 -0.000 0.000 0.296 416 A C -1.326 176.455 177.584 0.328 0.000 1.073 416 A CA -0.865 51.244 52.037 0.120 0.000 0.700 416 A CB 1.161 20.092 19.000 -0.115 0.000 1.296 416 A HN 0.471 nan 8.150 nan 0.000 0.405 417 V N 1.795 121.877 119.914 0.281 0.000 2.557 417 V HA 0.162 4.282 4.120 -0.000 0.000 0.301 417 V C 1.227 177.390 176.094 0.115 0.000 1.026 417 V CA 0.591 62.964 62.300 0.123 0.000 1.137 417 V CB 1.006 32.837 31.823 0.013 0.000 0.917 417 V HN 0.924 nan 8.190 nan 0.000 0.484 418 S N 4.197 119.894 115.700 -0.005 0.000 2.548 418 S HA 0.376 4.846 4.470 -0.000 0.000 0.277 418 S C 1.292 175.977 174.600 0.141 0.000 1.315 418 S CA -0.165 58.087 58.200 0.086 0.000 1.050 418 S CB 1.238 64.460 63.200 0.038 0.000 0.918 418 S HN 0.998 nan 8.310 nan 0.000 0.497 419 A N 3.228 126.093 122.820 0.076 0.000 2.172 419 A HA -0.022 4.298 4.320 -0.000 0.000 0.216 419 A C 1.733 179.342 177.584 0.041 0.000 1.154 419 A CA 1.177 53.241 52.037 0.045 0.000 0.701 419 A CB -1.057 17.929 19.000 -0.023 0.000 0.789 419 A HN 1.229 nan 8.150 nan 0.000 0.465 420 c N -0.855 117.773 118.600 0.046 0.000 2.863 420 c HA 0.416 4.986 4.570 -0.000 0.000 0.284 420 c C 0.689 174.789 174.090 0.017 0.000 1.426 420 c CA -0.470 55.866 56.329 0.010 0.000 1.782 420 c CB -1.894 40.608 42.510 -0.013 0.000 2.554 420 c HN 0.645 nan 8.230 nan 0.000 0.566 421 H N 0.185 119.222 119.070 -0.056 0.000 2.615 421 H HA 0.576 5.131 4.556 -0.000 0.000 0.363 421 H C -0.733 174.594 175.328 -0.003 0.000 1.148 421 H CA -0.374 55.623 56.048 -0.085 0.000 1.401 421 H CB 0.849 30.501 29.762 -0.184 0.000 1.461 421 H HN 0.150 nan 8.280 nan 0.000 0.588 422 V N 5.297 125.137 119.914 -0.123 0.000 2.498 422 V HA 0.208 4.328 4.120 -0.000 0.000 0.279 422 V C 0.582 176.545 176.094 -0.218 0.000 1.048 422 V CA -0.175 61.995 62.300 -0.216 0.000 0.967 422 V CB 0.379 32.091 31.823 -0.185 0.000 0.988 422 V HN 1.054 nan 8.190 nan 0.000 0.473 423 H N 2.718 121.546 119.070 -0.403 0.000 3.110 423 H HA 0.703 5.258 4.556 -0.000 0.000 0.277 423 H C -1.445 173.669 175.328 -0.356 0.000 1.571 423 H CA -0.844 54.990 56.048 -0.356 0.000 1.206 423 H CB 1.599 31.202 29.762 -0.264 0.000 1.852 423 H HN 0.631 nan 8.280 nan 0.000 0.629 424 D N -1.309 118.953 120.400 -0.231 0.000 2.687 424 D HA 0.098 4.738 4.640 -0.000 0.000 0.264 424 D C 1.040 177.256 176.300 -0.141 0.000 1.091 424 D CA -0.559 53.285 54.000 -0.260 0.000 1.123 424 D CB 0.985 41.668 40.800 -0.196 0.000 1.407 424 D HN 0.547 nan 8.370 nan 0.000 0.591 425 E N -0.112 119.903 120.200 -0.308 0.000 2.347 425 E HA -0.088 4.262 4.350 -0.000 0.000 0.196 425 E C 1.023 177.347 176.600 -0.459 0.000 1.008 425 E CA 0.981 57.121 56.400 -0.433 0.000 0.852 425 E CB -0.543 28.764 29.700 -0.655 0.000 0.783 425 E HN 0.604 nan 8.360 nan 0.000 0.505 426 F N 0.576 120.557 119.950 0.052 0.000 2.622 426 F HA 0.324 4.851 4.527 -0.000 0.000 0.288 426 F C 1.380 177.212 175.800 0.054 0.000 1.120 426 F CA -0.197 57.834 58.000 0.052 0.000 1.423 426 F CB 0.485 39.516 39.000 0.052 0.000 1.127 426 F HN -0.228 nan 8.300 nan 0.000 0.588 427 R N -0.697 119.923 120.500 0.200 0.000 2.837 427 R HA 0.593 4.933 4.340 -0.000 0.000 0.271 427 R C -0.958 175.401 176.300 0.098 0.000 0.993 427 R CA -0.633 55.550 56.100 0.138 0.000 0.931 427 R CB 2.187 32.568 30.300 0.135 0.000 1.206 427 R HN -0.204 nan 8.270 nan 0.000 0.474 428 T N -0.082 114.507 114.554 0.059 0.000 2.916 428 T HA 0.599 4.949 4.350 -0.000 0.000 0.305 428 T C -0.858 173.858 174.700 0.028 0.000 1.119 428 T CA -0.435 61.688 62.100 0.038 0.000 1.008 428 T CB 1.526 70.349 68.868 -0.075 0.000 1.129 428 T HN 0.686 nan 8.240 nan 0.000 0.480 429 A N 2.170 124.975 122.820 -0.025 0.000 2.448 429 A HA 0.745 5.065 4.320 -0.000 0.000 0.239 429 A C 0.468 177.970 177.584 -0.136 0.000 1.080 429 A CA 0.211 52.132 52.037 -0.193 0.000 0.779 429 A CB -0.327 18.304 19.000 -0.614 0.000 1.026 429 A HN 1.517 nan 8.150 nan 0.000 0.499 430 A N 0.176 123.014 122.820 0.030 0.000 2.587 430 A HA 0.656 4.976 4.320 -0.000 0.000 0.293 430 A C -1.253 176.414 177.584 0.138 0.000 1.087 430 A CA -0.416 51.660 52.037 0.065 0.000 0.692 430 A CB 1.491 20.506 19.000 0.025 0.000 1.291 430 A HN 1.398 nan 8.150 nan 0.000 0.407 431 V N 1.684 121.654 119.914 0.094 0.000 2.447 431 V HA 0.528 4.648 4.120 -0.000 0.000 0.292 431 V C -0.578 175.462 176.094 -0.089 0.000 1.021 431 V CA -0.283 62.027 62.300 0.015 0.000 0.850 431 V CB 1.136 33.028 31.823 0.114 0.000 1.005 431 V HN 0.935 nan 8.190 nan 0.000 0.426 432 E N 2.500 122.549 120.200 -0.252 0.000 2.340 432 E HA 0.853 5.203 4.350 -0.000 0.000 0.273 432 E C -0.104 176.118 176.600 -0.630 0.000 0.891 432 E CA -0.742 55.472 56.400 -0.310 0.000 0.757 432 E CB 3.013 32.683 29.700 -0.049 0.000 1.231 432 E HN 0.858 nan 8.360 nan 0.000 0.439 433 G N 1.606 109.881 108.800 -0.875 0.000 2.495 433 G HA2 0.463 4.423 3.960 -0.000 0.000 0.294 433 G HA3 0.463 4.423 3.960 -0.000 0.000 0.294 433 G C -2.983 171.575 174.900 -0.569 0.000 1.397 433 G CA -0.734 43.663 45.100 -1.171 0.000 0.790 433 G HN 0.377 nan 8.290 nan 0.000 0.486 434 P HA 0.791 nan 4.420 nan 0.000 0.285 434 P C -1.627 175.281 177.300 -0.654 0.000 1.285 434 P CA -0.654 62.239 63.100 -0.345 0.000 0.854 434 P CB 1.755 33.532 31.700 0.128 0.000 1.180 435 F N -1.152 118.828 119.950 0.050 0.000 2.547 435 F HA 0.256 4.782 4.527 -0.000 0.000 0.316 435 F C 0.190 176.029 175.800 0.065 0.000 1.121 435 F CA -1.124 56.918 58.000 0.069 0.000 0.911 435 F CB 1.960 41.037 39.000 0.128 0.000 1.179 435 F HN -0.078 nan 8.300 nan 0.000 0.443 436 V N 2.544 122.578 119.914 0.200 0.000 2.485 436 V HA 0.258 4.378 4.120 -0.000 0.000 0.287 436 V C -0.073 176.089 176.094 0.114 0.000 1.022 436 V CA 0.398 62.775 62.300 0.128 0.000 1.067 436 V CB 0.406 32.281 31.823 0.086 0.000 0.967 436 V HN 0.830 nan 8.190 nan 0.000 0.479 437 T N 6.710 121.320 114.554 0.094 0.000 3.011 437 T HA 0.523 4.873 4.350 -0.000 0.000 0.303 437 T C -0.501 174.226 174.700 0.045 0.000 0.997 437 T CA -0.464 61.669 62.100 0.055 0.000 1.007 437 T CB 1.015 69.918 68.868 0.059 0.000 1.017 437 T HN 0.333 nan 8.240 nan 0.000 0.443 438 L N 2.534 123.773 121.223 0.026 0.000 2.343 438 L HA 0.459 4.799 4.340 -0.000 0.000 0.275 438 L C 0.095 176.976 176.870 0.019 0.000 1.056 438 L CA -0.701 54.153 54.840 0.024 0.000 0.804 438 L CB 0.606 42.675 42.059 0.017 0.000 1.203 438 L HN 0.669 nan 8.230 nan 0.000 0.440 439 D N 1.679 122.092 120.400 0.022 0.000 2.772 439 D HA -0.221 4.418 4.640 -0.000 0.000 0.233 439 D C 1.057 177.372 176.300 0.025 0.000 1.143 439 D CA 0.841 54.853 54.000 0.019 0.000 0.700 439 D CB -0.696 40.110 40.800 0.010 0.000 1.076 439 D HN 0.595 nan 8.370 nan 0.000 0.430 440 M N -0.443 119.178 119.600 0.035 0.000 2.279 440 M HA -0.144 4.335 4.480 -0.000 0.000 0.264 440 M C 1.963 178.291 176.300 0.048 0.000 1.062 440 M CA 1.373 56.699 55.300 0.043 0.000 1.099 440 M CB -0.144 32.488 32.600 0.053 0.000 1.394 440 M HN 0.092 nan 8.290 nan 0.000 0.426 441 E N 0.521 120.747 120.200 0.043 0.000 2.204 441 E HA -0.169 4.181 4.350 -0.000 0.000 0.194 441 E C 1.155 177.779 176.600 0.040 0.000 0.989 441 E CA 0.781 57.207 56.400 0.043 0.000 0.824 441 E CB -0.137 29.582 29.700 0.033 0.000 0.756 441 E HN 0.511 nan 8.360 nan 0.000 0.477 442 D N 0.063 120.481 120.400 0.031 0.000 2.371 442 D HA -0.074 4.566 4.640 -0.000 0.000 0.221 442 D C 1.371 177.694 176.300 0.039 0.000 0.986 442 D CA 0.514 54.529 54.000 0.026 0.000 0.899 442 D CB -0.053 40.754 40.800 0.012 0.000 0.902 442 D HN 0.251 nan 8.370 nan 0.000 0.530 443 c N 0.747 119.378 118.600 0.052 0.000 2.514 443 c HA 0.199 4.769 4.570 -0.000 0.000 0.271 443 c C 1.643 175.799 174.090 0.110 0.000 1.399 443 c CA -0.449 55.921 56.329 0.068 0.000 1.765 443 c CB -0.880 41.678 42.510 0.079 0.000 1.893 443 c HN 0.198 nan 8.230 nan 0.000 0.531 444 G N -0.734 108.131 108.800 0.108 0.000 2.432 444 G HA2 0.378 4.338 3.960 -0.000 0.000 0.257 444 G HA3 0.378 4.338 3.960 -0.000 0.000 0.257 444 G C -0.982 174.025 174.900 0.180 0.000 1.238 444 G CA 0.067 45.253 45.100 0.144 0.000 0.838 444 G HN 0.411 nan 8.290 nan 0.000 0.547 445 Y N 2.635 122.997 120.300 0.103 0.000 2.308 445 Y HA 0.370 4.920 4.550 -0.000 0.000 0.329 445 Y C 0.345 176.307 175.900 0.103 0.000 1.111 445 Y CA -0.934 57.236 58.100 0.117 0.000 1.179 445 Y CB 0.899 39.472 38.460 0.189 0.000 1.201 445 Y HN 0.484 nan 8.280 nan 0.000 0.483 446 N N 0.000 118.337 118.700 -0.605 0.000 1.763 446 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 446 N CA 0.000 52.787 53.050 -0.439 0.000 0.885 446 N CB 0.000 38.328 38.487 -0.264 0.000 1.341 446 N HN 0.000 nan 8.380 nan 0.000 0.667