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 3l59_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 0.000 174.846 174.900 -0.090 0.000 0.946 58 G CA 0.000 44.983 45.100 -0.194 0.000 0.502 59 S N -0.072 115.510 115.700 -0.196 0.000 2.649 59 S HA 0.711 5.181 4.470 -0.000 0.000 0.274 59 S C -1.533 172.929 174.600 -0.231 0.000 1.176 59 S CA -0.721 57.447 58.200 -0.053 0.000 0.988 59 S CB 1.072 64.227 63.200 -0.075 0.000 1.071 59 S HN 0.246 nan 8.310 nan 0.000 0.478 60 F N 2.438 122.415 119.950 0.045 0.000 2.443 60 F HA 0.416 4.943 4.527 -0.000 0.000 0.369 60 F C 0.951 176.780 175.800 0.048 0.000 1.090 60 F CA -1.216 56.817 58.000 0.054 0.000 1.129 60 F CB 1.280 40.329 39.000 0.083 0.000 1.367 60 F HN 0.470 nan 8.300 nan 0.000 0.465 61 V N 1.470 121.466 119.914 0.136 0.000 2.970 61 V HA -0.143 3.977 4.120 -0.000 0.000 0.260 61 V C 2.072 178.233 176.094 0.112 0.000 1.100 61 V CA 1.442 63.801 62.300 0.099 0.000 1.122 61 V CB -0.478 31.373 31.823 0.046 0.000 0.721 61 V HN 0.657 nan 8.190 nan 0.000 0.483 62 E N -0.203 120.084 120.200 0.144 0.000 2.481 62 E HA -0.050 4.300 4.350 -0.000 0.000 0.195 62 E C 1.641 178.351 176.600 0.183 0.000 1.047 62 E CA 0.735 57.227 56.400 0.155 0.000 0.867 62 E CB -0.017 29.769 29.700 0.143 0.000 0.858 62 E HN 0.565 nan 8.360 nan 0.000 0.513 63 M N 0.550 120.258 119.600 0.180 0.000 2.331 63 M HA 0.171 4.651 4.480 -0.000 0.000 0.266 63 M C 0.133 176.493 176.300 0.101 0.000 1.055 63 M CA -0.125 55.266 55.300 0.151 0.000 1.048 63 M CB 1.558 34.248 32.600 0.149 0.000 1.460 63 M HN -0.213 nan 8.290 nan 0.000 0.519 64 V N 2.910 122.883 119.914 0.097 0.000 2.585 64 V HA -0.035 4.085 4.120 -0.000 0.000 0.296 64 V C 0.125 176.224 176.094 0.009 0.000 1.035 64 V CA 0.546 62.879 62.300 0.055 0.000 1.084 64 V CB 0.334 32.189 31.823 0.054 0.000 0.953 64 V HN 0.535 nan 8.190 nan 0.000 0.483 65 D N 2.870 123.265 120.400 -0.009 0.000 2.981 65 D HA -0.163 4.477 4.640 -0.000 0.000 0.223 65 D C 0.861 177.113 176.300 -0.080 0.000 1.151 65 D CA 1.215 55.191 54.000 -0.040 0.000 0.827 65 D CB -1.187 39.587 40.800 -0.043 0.000 1.101 65 D HN 0.916 nan 8.370 nan 0.000 0.426 66 N N 0.172 118.836 118.700 -0.060 0.000 2.398 66 N HA -0.004 4.736 4.740 -0.000 0.000 0.188 66 N C 0.374 175.845 175.510 -0.066 0.000 1.122 66 N CA 0.176 53.176 53.050 -0.084 0.000 0.866 66 N CB 0.177 38.675 38.487 0.017 0.000 0.970 66 N HN 0.349 nan 8.380 nan 0.000 0.462 67 L N 0.090 121.270 121.223 -0.071 0.000 2.334 67 L HA 0.557 4.896 4.340 -0.000 0.000 0.272 67 L C 0.324 177.100 176.870 -0.157 0.000 1.020 67 L CA -0.840 53.940 54.840 -0.100 0.000 0.812 67 L CB 1.655 43.694 42.059 -0.034 0.000 1.264 67 L HN -0.057 nan 8.230 nan 0.000 0.439 68 R N 0.336 120.605 120.500 -0.385 0.000 2.836 68 R HA 0.818 5.157 4.340 -0.000 0.000 0.269 68 R C -0.491 175.459 176.300 -0.584 0.000 1.010 68 R CA -0.459 55.363 56.100 -0.464 0.000 0.930 68 R CB 2.375 32.343 30.300 -0.553 0.000 1.218 68 R HN 0.863 nan 8.270 nan 0.000 0.473 69 G N 0.994 109.592 108.800 -0.338 0.000 2.318 69 G HA2 -0.007 3.953 3.960 -0.000 0.000 0.367 69 G HA3 -0.007 3.953 3.960 -0.000 0.000 0.367 69 G C -1.796 172.724 174.900 -0.633 0.000 1.260 69 G CA -0.509 44.376 45.100 -0.359 0.000 1.055 69 G HN 0.680 nan 8.290 nan 0.000 0.484 70 K N -2.212 117.677 120.400 -0.853 0.000 2.597 70 K HA 0.673 4.992 4.320 -0.000 0.000 0.282 70 K C 1.196 177.488 176.600 -0.513 0.000 0.975 70 K CA 0.081 55.958 56.287 -0.685 0.000 0.867 70 K CB 1.291 33.642 32.500 -0.248 0.000 1.465 70 K HN 1.367 nan 8.250 nan 0.000 0.417 71 S N 0.283 115.921 115.700 -0.103 0.000 2.387 71 S HA -0.191 4.279 4.470 -0.000 0.000 0.230 71 S C 1.824 176.440 174.600 0.026 0.000 1.035 71 S CA 1.538 59.795 58.200 0.095 0.000 1.014 71 S CB -0.910 62.381 63.200 0.152 0.000 0.836 71 S HN 0.822 nan 8.310 nan 0.000 0.466 72 G N 0.657 109.452 108.800 -0.009 0.000 2.421 72 G HA2 -0.020 3.940 3.960 -0.000 0.000 0.217 72 G HA3 -0.020 3.940 3.960 -0.000 0.000 0.217 72 G C 1.466 176.374 174.900 0.014 0.000 1.143 72 G CA 0.542 45.645 45.100 0.004 0.000 0.784 72 G HN 0.653 nan 8.290 nan 0.000 0.541 73 Q N -0.575 119.230 119.800 0.008 0.000 2.217 73 Q HA 0.384 4.724 4.340 -0.000 0.000 0.217 73 Q C 0.734 176.872 176.000 0.229 0.000 0.844 73 Q CA 0.177 56.039 55.803 0.098 0.000 0.957 73 Q CB 1.550 30.321 28.738 0.055 0.000 1.127 73 Q HN 0.458 nan 8.270 nan 0.000 0.503 74 G N 0.839 109.665 108.800 0.043 0.000 2.663 74 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.686 74 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.686 74 G C -1.372 173.460 174.900 -0.113 0.000 1.246 74 G CA -0.973 44.129 45.100 0.002 0.000 0.795 74 G HN 0.141 nan 8.290 nan 0.000 0.627 75 Y N 0.410 120.709 120.300 -0.003 0.000 2.330 75 Y HA 0.661 5.211 4.550 0.000 0.000 0.336 75 Y C 0.742 176.613 175.900 -0.048 0.000 1.036 75 Y CA -0.114 57.956 58.100 -0.050 0.000 1.125 75 Y CB 1.662 40.074 38.460 -0.081 0.000 1.194 75 Y HN 0.790 nan 8.280 nan 0.000 0.469 76 Y N 0.476 120.811 120.300 0.058 0.000 2.576 76 Y HA 0.827 5.377 4.550 0.000 0.000 0.346 76 Y C -1.691 174.230 175.900 0.035 0.000 1.018 76 Y CA -1.706 56.392 58.100 -0.004 0.000 1.050 76 Y CB 1.007 39.486 38.460 0.032 0.000 1.280 76 Y HN 0.406 nan 8.280 nan 0.000 0.474 77 V N 1.735 121.755 119.914 0.178 0.000 2.769 77 V HA 0.409 4.529 4.120 -0.000 0.000 0.312 77 V C -0.743 175.458 176.094 0.179 0.000 1.061 77 V CA -0.854 61.513 62.300 0.111 0.000 0.931 77 V CB 1.807 33.642 31.823 0.019 0.000 1.010 77 V HN 0.993 nan 8.190 nan 0.000 0.433 78 E N 5.158 125.466 120.200 0.181 0.000 2.338 78 E HA 0.478 4.828 4.350 -0.000 0.000 0.272 78 E C -0.818 175.829 176.600 0.078 0.000 1.029 78 E CA -0.199 56.301 56.400 0.166 0.000 0.872 78 E CB 0.856 30.682 29.700 0.210 0.000 1.015 78 E HN 0.684 nan 8.360 nan 0.000 0.417 79 M N 2.046 121.675 119.600 0.048 0.000 2.631 79 M HA 0.331 4.811 4.480 -0.000 0.000 0.288 79 M C -0.854 175.456 176.300 0.015 0.000 1.260 79 M CA -0.956 54.340 55.300 -0.006 0.000 0.842 79 M CB 2.542 35.105 32.600 -0.063 0.000 1.743 79 M HN 0.563 nan 8.290 nan 0.000 0.461 80 T N -0.292 114.266 114.554 0.007 0.000 2.861 80 T HA 0.801 5.151 4.350 -0.000 0.000 0.287 80 T C -0.720 173.994 174.700 0.023 0.000 1.003 80 T CA -0.806 61.304 62.100 0.017 0.000 0.977 80 T CB 1.486 70.364 68.868 0.016 0.000 0.996 80 T HN 0.676 nan 8.240 nan 0.000 0.448 81 V N -0.768 119.149 119.914 0.004 0.000 2.709 81 V HA 0.997 5.117 4.120 -0.000 0.000 0.308 81 V C 0.438 176.563 176.094 0.052 0.000 1.062 81 V CA 0.149 62.432 62.300 -0.028 0.000 0.901 81 V CB 0.638 32.292 31.823 -0.282 0.000 1.003 81 V HN 1.999 nan 8.190 nan 0.000 0.425 82 G N 3.194 112.062 108.800 0.112 0.000 2.757 82 G HA2 0.142 4.102 3.960 -0.000 0.000 0.638 82 G HA3 0.142 4.102 3.960 -0.000 0.000 0.638 82 G C -0.418 174.555 174.900 0.121 0.000 1.344 82 G CA -0.312 44.898 45.100 0.183 0.000 0.855 82 G HN 1.837 nan 8.290 nan 0.000 0.537 83 S N 2.349 118.119 115.700 0.117 0.000 2.707 83 S HA 0.697 5.167 4.470 -0.000 0.000 0.303 83 S C -2.197 172.443 174.600 0.066 0.000 1.132 83 S CA -0.583 57.665 58.200 0.079 0.000 1.046 83 S CB 2.732 65.976 63.200 0.073 0.000 1.004 83 S HN 0.818 nan 8.310 nan 0.000 0.483 84 P HA 0.252 nan 4.420 nan 0.000 0.270 84 P C -2.903 174.426 177.300 0.049 0.000 1.223 84 P CA -1.515 61.610 63.100 0.041 0.000 0.785 84 P CB -0.784 30.933 31.700 0.027 0.000 0.923 85 P HA 0.066 nan 4.420 nan 0.000 0.261 85 P C -0.447 176.875 177.300 0.037 0.000 1.183 85 P CA 0.763 63.888 63.100 0.041 0.000 0.761 85 P CB 0.070 31.786 31.700 0.028 0.000 0.785 86 Q N 1.819 121.646 119.800 0.046 0.000 2.347 86 Q HA 0.276 4.616 4.340 -0.000 0.000 0.262 86 Q C -0.256 175.757 176.000 0.021 0.000 0.980 86 Q CA -0.416 55.409 55.803 0.037 0.000 0.867 86 Q CB 1.030 29.815 28.738 0.078 0.000 1.242 86 Q HN 0.351 nan 8.270 nan 0.000 0.453 87 T N 3.980 118.542 114.554 0.014 0.000 2.832 87 T HA 0.447 4.797 4.350 -0.000 0.000 0.296 87 T C -0.221 174.485 174.700 0.010 0.000 0.968 87 T CA -0.048 62.064 62.100 0.020 0.000 1.107 87 T CB 0.219 69.106 68.868 0.031 0.000 0.916 87 T HN 0.338 nan 8.240 nan 0.000 0.517 88 L N 3.471 124.708 121.223 0.023 0.000 2.445 88 L HA 0.442 4.782 4.340 -0.000 0.000 0.262 88 L C -0.157 176.746 176.870 0.056 0.000 0.974 88 L CA -0.981 53.869 54.840 0.016 0.000 0.822 88 L CB 2.289 44.354 42.059 0.010 0.000 1.339 88 L HN 0.559 nan 8.230 nan 0.000 0.409 89 N N 2.896 121.621 118.700 0.042 0.000 2.444 89 N HA 0.495 5.235 4.740 -0.000 0.000 0.271 89 N C -1.101 174.479 175.510 0.116 0.000 1.069 89 N CA -0.516 52.585 53.050 0.086 0.000 0.965 89 N CB 1.233 39.635 38.487 -0.141 0.000 1.092 89 N HN 0.251 nan 8.380 nan 0.000 0.476 90 I N 3.088 123.751 120.570 0.155 0.000 2.436 90 I HA 0.199 4.369 4.170 -0.000 0.000 0.289 90 I C -0.112 176.002 176.117 -0.005 0.000 1.010 90 I CA -0.875 60.478 61.300 0.088 0.000 1.098 90 I CB 1.341 39.386 38.000 0.075 0.000 1.266 90 I HN 0.429 nan 8.210 nan 0.000 0.434 91 L N 7.827 128.891 121.223 -0.266 0.000 2.513 91 L HA 0.105 4.445 4.340 -0.000 0.000 0.272 91 L C -0.168 176.539 176.870 -0.272 0.000 1.187 91 L CA 0.434 54.978 54.840 -0.492 0.000 0.895 91 L CB 0.568 41.912 42.059 -1.193 0.000 1.147 91 L HN 0.337 nan 8.230 nan 0.000 0.483 92 V N 5.269 125.077 119.914 -0.176 0.000 2.405 92 V HA 0.226 4.346 4.120 -0.000 0.000 0.264 92 V C -0.241 175.758 176.094 -0.157 0.000 1.048 92 V CA -0.241 61.959 62.300 -0.166 0.000 0.966 92 V CB 0.786 32.531 31.823 -0.131 0.000 1.015 92 V HN 0.794 nan 8.190 nan 0.000 0.477 93 D N 3.229 123.534 120.400 -0.158 0.000 2.469 93 D HA 0.254 4.894 4.640 -0.000 0.000 0.251 93 D C 1.032 177.293 176.300 -0.064 0.000 1.173 93 D CA -0.235 53.709 54.000 -0.093 0.000 0.882 93 D CB 1.875 42.637 40.800 -0.063 0.000 1.129 93 D HN 0.568 nan 8.370 nan 0.000 0.549 94 T N -0.055 114.469 114.554 -0.050 0.000 3.148 94 T HA 0.163 4.513 4.350 -0.000 0.000 0.253 94 T C 1.454 176.284 174.700 0.216 0.000 1.134 94 T CA 0.243 62.363 62.100 0.033 0.000 1.051 94 T CB 0.204 68.985 68.868 -0.144 0.000 0.959 94 T HN 0.309 nan 8.240 nan 0.000 0.525 95 G N 0.940 109.835 108.800 0.158 0.000 3.337 95 G HA2 0.454 4.414 3.960 -0.000 0.000 0.246 95 G HA3 0.454 4.414 3.960 -0.000 0.000 0.246 95 G C 0.192 175.223 174.900 0.218 0.000 1.131 95 G CA 0.043 45.280 45.100 0.228 0.000 0.773 95 G HN 0.754 nan 8.290 nan 0.000 0.544 96 S N -2.014 113.766 115.700 0.132 0.000 2.625 96 S HA 0.610 5.080 4.470 -0.000 0.000 0.271 96 S C -0.094 174.543 174.600 0.063 0.000 1.161 96 S CA -0.407 57.858 58.200 0.109 0.000 0.820 96 S CB 1.802 65.116 63.200 0.190 0.000 1.137 96 S HN -0.072 nan 8.310 nan 0.000 0.470 97 S N 0.339 116.081 115.700 0.069 0.000 2.730 97 S HA 0.373 4.843 4.470 -0.000 0.000 0.244 97 S C -0.492 174.189 174.600 0.135 0.000 1.022 97 S CA -0.451 57.791 58.200 0.069 0.000 1.014 97 S CB -0.440 62.780 63.200 0.033 0.000 0.963 97 S HN 0.684 nan 8.310 nan 0.000 0.540 98 N N 1.284 120.098 118.700 0.190 0.000 2.399 98 N HA 0.425 5.165 4.740 -0.000 0.000 0.295 98 N C -1.328 174.334 175.510 0.254 0.000 1.048 98 N CA -0.456 52.743 53.050 0.249 0.000 0.886 98 N CB 1.095 39.802 38.487 0.367 0.000 1.185 98 N HN 0.288 nan 8.380 nan 0.000 0.487 99 F N 2.346 122.330 119.950 0.057 0.000 2.390 99 F HA 0.620 5.147 4.527 0.000 0.000 0.361 99 F C -0.427 175.325 175.800 -0.080 0.000 1.124 99 F CA -0.729 57.254 58.000 -0.029 0.000 1.149 99 F CB 0.291 39.285 39.000 -0.010 0.000 1.160 99 F HN 0.434 nan 8.300 nan 0.000 0.501 100 A N 6.464 129.130 122.820 -0.257 0.000 2.374 100 A HA 0.702 5.022 4.320 -0.000 0.000 0.305 100 A C -1.385 175.938 177.584 -0.436 0.000 1.053 100 A CA -0.557 51.152 52.037 -0.547 0.000 0.726 100 A CB 1.560 19.912 19.000 -1.082 0.000 1.229 100 A HN 0.852 nan 8.150 nan 0.000 0.431 101 V N 0.041 119.730 119.914 -0.375 0.000 2.789 101 V HA 0.922 5.042 4.120 -0.000 0.000 0.311 101 V C 0.429 176.560 176.094 0.062 0.000 1.073 101 V CA -0.265 61.959 62.300 -0.127 0.000 0.921 101 V CB 1.243 32.920 31.823 -0.244 0.000 1.009 101 V HN 1.608 nan 8.190 nan 0.000 0.426 102 G N 1.899 110.834 108.800 0.226 0.000 2.305 102 G HA2 0.489 4.449 3.960 -0.000 0.000 0.243 102 G HA3 0.489 4.449 3.960 -0.000 0.000 0.243 102 G C 0.573 175.569 174.900 0.160 0.000 1.288 102 G CA 0.201 45.426 45.100 0.209 0.000 0.901 102 G HN 1.935 nan 8.290 nan 0.000 0.516 103 A N 1.456 124.330 122.820 0.090 0.000 2.603 103 A HA 0.778 5.098 4.320 -0.000 0.000 0.277 103 A C 0.768 178.257 177.584 -0.158 0.000 1.158 103 A CA 0.785 52.879 52.037 0.096 0.000 0.962 103 A CB 0.215 19.255 19.000 0.067 0.000 1.189 103 A HN 1.850 nan 8.150 nan 0.000 0.552 104 A N 0.055 122.564 122.820 -0.520 0.000 2.574 104 A HA 0.727 5.047 4.320 -0.000 0.000 0.297 104 A C -3.246 173.724 177.584 -1.024 0.000 1.062 104 A CA -1.494 50.054 52.037 -0.814 0.000 0.686 104 A CB 0.515 19.331 19.000 -0.307 0.000 1.285 104 A HN 0.009 nan 8.150 nan 0.000 0.403 105 P HA 0.122 nan 4.420 nan 0.000 0.263 105 P C -0.804 176.373 177.300 -0.205 0.000 1.168 105 P CA 0.915 63.755 63.100 -0.434 0.000 0.759 105 P CB 0.088 31.683 31.700 -0.174 0.000 0.782 106 H N 4.719 123.657 119.070 -0.221 0.000 3.026 106 H HA 0.169 4.725 4.556 0.000 0.000 0.352 106 H C -2.069 173.175 175.328 -0.139 0.000 1.090 106 H CA -1.925 54.002 56.048 -0.202 0.000 1.268 106 H CB 2.258 31.848 29.762 -0.287 0.000 1.816 106 H HN 0.217 nan 8.280 nan 0.000 0.518 107 P HA -0.110 nan 4.420 nan 0.000 0.222 107 P C 0.937 178.449 177.300 0.353 0.000 1.142 107 P CA 1.165 64.255 63.100 -0.016 0.000 0.788 107 P CB -0.029 31.559 31.700 -0.188 0.000 0.767 108 F N -1.101 119.038 119.950 0.315 0.000 2.695 108 F HA 0.234 4.760 4.527 -0.000 0.000 0.303 108 F C 1.149 176.884 175.800 -0.107 0.000 1.091 108 F CA -0.551 57.493 58.000 0.072 0.000 1.300 108 F CB 0.461 39.475 39.000 0.023 0.000 1.071 108 F HN -0.250 nan 8.300 nan 0.000 0.578 109 L N 1.243 122.509 121.223 0.071 0.000 2.341 109 L HA 0.254 4.594 4.340 -0.000 0.000 0.278 109 L C 0.918 177.801 176.870 0.021 0.000 1.005 109 L CA -0.651 54.123 54.840 -0.110 0.000 0.818 109 L CB 1.258 43.141 42.059 -0.293 0.000 1.259 109 L HN 0.149 nan 8.230 nan 0.000 0.418 110 H N 2.766 121.825 119.070 -0.019 0.000 2.549 110 H HA 0.283 4.839 4.556 -0.000 0.000 0.279 110 H C -0.177 175.149 175.328 -0.002 0.000 1.018 110 H CA -0.512 55.538 56.048 0.003 0.000 1.175 110 H CB 0.558 30.309 29.762 -0.018 0.000 1.485 110 H HN 0.693 nan 8.280 nan 0.000 0.543 111 R N -0.285 120.049 120.500 -0.277 0.000 2.687 111 R HA 0.402 4.742 4.340 -0.000 0.000 0.265 111 R C -2.136 174.103 176.300 -0.103 0.000 1.048 111 R CA -0.962 54.993 56.100 -0.242 0.000 0.884 111 R CB 1.145 31.263 30.300 -0.303 0.000 1.258 111 R HN 0.107 nan 8.270 nan 0.000 0.469 112 Y N -1.254 118.978 120.300 -0.113 0.000 2.689 112 Y HA 0.487 5.037 4.550 -0.000 0.000 0.333 112 Y C -1.671 174.245 175.900 0.027 0.000 1.208 112 Y CA -1.716 56.344 58.100 -0.067 0.000 1.055 112 Y CB 0.624 39.034 38.460 -0.083 0.000 1.304 112 Y HN 0.590 nan 8.280 nan 0.000 0.455 113 Y N 2.939 123.301 120.300 0.103 0.000 2.537 113 Y HA 0.299 4.848 4.550 -0.000 0.000 0.339 113 Y C -0.486 175.444 175.900 0.050 0.000 1.066 113 Y CA -0.527 57.580 58.100 0.011 0.000 1.357 113 Y CB 0.659 39.106 38.460 -0.021 0.000 1.175 113 Y HN 0.672 nan 8.280 nan 0.000 0.525 114 Q N 7.297 126.997 119.800 -0.165 0.000 2.466 114 Q HA 0.266 4.606 4.340 -0.000 0.000 0.242 114 Q C 0.906 176.590 176.000 -0.527 0.000 1.046 114 Q CA -0.437 55.196 55.803 -0.284 0.000 0.841 114 Q CB 0.992 29.611 28.738 -0.198 0.000 1.193 114 Q HN 0.804 nan 8.270 nan 0.000 0.508 115 R N 1.121 121.108 120.500 -0.856 0.000 2.120 115 R HA -0.179 4.161 4.340 -0.000 0.000 0.234 115 R C 2.040 178.016 176.300 -0.540 0.000 1.123 115 R CA 1.259 56.751 56.100 -1.014 0.000 0.975 115 R CB 0.126 29.576 30.300 -1.417 0.000 0.866 115 R HN 0.583 nan 8.270 nan 0.000 0.446 116 Q N 0.989 120.587 119.800 -0.337 0.000 2.488 116 Q HA -0.096 4.243 4.340 -0.000 0.000 0.211 116 Q C 1.279 177.224 176.000 -0.092 0.000 0.967 116 Q CA 1.298 57.005 55.803 -0.160 0.000 0.926 116 Q CB 0.119 28.791 28.738 -0.109 0.000 0.992 116 Q HN 0.433 nan 8.270 nan 0.000 0.506 117 L N 0.591 121.748 121.223 -0.109 0.000 2.640 117 L HA 0.288 4.628 4.340 -0.000 0.000 0.230 117 L C 0.694 177.563 176.870 -0.002 0.000 1.123 117 L CA -0.223 54.588 54.840 -0.048 0.000 0.900 117 L CB 0.583 42.608 42.059 -0.057 0.000 1.146 117 L HN -0.017 nan 8.230 nan 0.000 0.484 118 S N -0.356 115.353 115.700 0.014 0.000 2.438 118 S HA 0.187 4.657 4.470 -0.000 0.000 0.316 118 S C 1.185 175.862 174.600 0.128 0.000 1.084 118 S CA -0.466 57.794 58.200 0.100 0.000 1.107 118 S CB 1.286 64.602 63.200 0.194 0.000 0.981 118 S HN 0.306 nan 8.310 nan 0.000 0.466 119 S N 2.899 118.660 115.700 0.102 0.000 2.515 119 S HA -0.072 4.398 4.470 -0.000 0.000 0.231 119 S C 1.369 176.032 174.600 0.106 0.000 0.987 119 S CA 1.000 59.255 58.200 0.092 0.000 0.936 119 S CB -0.625 62.612 63.200 0.063 0.000 0.766 119 S HN 0.847 nan 8.310 nan 0.000 0.528 120 T N -2.251 112.383 114.554 0.132 0.000 3.105 120 T HA 0.238 4.588 4.350 -0.000 0.000 0.253 120 T C 0.141 174.937 174.700 0.161 0.000 1.047 120 T CA -0.672 61.501 62.100 0.121 0.000 0.944 120 T CB -0.701 68.230 68.868 0.105 0.000 1.016 120 T HN 0.413 nan 8.240 nan 0.000 0.544 121 Y N 3.130 123.483 120.300 0.088 0.000 2.511 121 Y HA 0.433 4.983 4.550 0.000 0.000 0.332 121 Y C 0.065 176.009 175.900 0.073 0.000 1.177 121 Y CA -1.145 57.018 58.100 0.105 0.000 1.422 121 Y CB 0.423 38.929 38.460 0.077 0.000 1.271 121 Y HN 0.062 nan 8.280 nan 0.000 0.550 122 R N 4.842 124.926 120.500 -0.695 0.000 2.476 122 R HA 0.169 4.509 4.340 -0.000 0.000 0.305 122 R C -1.508 174.278 176.300 -0.856 0.000 0.965 122 R CA -1.020 54.705 56.100 -0.625 0.000 0.867 122 R CB 1.158 31.318 30.300 -0.234 0.000 1.176 122 R HN 0.654 nan 8.270 nan 0.000 0.447 123 D N 3.404 123.370 120.400 -0.724 0.000 2.317 123 D HA 0.068 4.708 4.640 -0.000 0.000 0.252 123 D C 0.658 176.887 176.300 -0.119 0.000 1.174 123 D CA -0.113 53.690 54.000 -0.329 0.000 0.866 123 D CB 1.160 41.910 40.800 -0.082 0.000 1.127 123 D HN 0.488 nan 8.370 nan 0.000 0.467 124 L N 3.582 124.787 121.223 -0.030 0.000 2.591 124 L HA 0.171 4.511 4.340 -0.000 0.000 0.228 124 L C 1.021 177.904 176.870 0.021 0.000 1.133 124 L CA -0.077 54.764 54.840 0.001 0.000 0.880 124 L CB -0.147 41.931 42.059 0.031 0.000 1.033 124 L HN 0.505 nan 8.230 nan 0.000 0.450 125 R N 0.366 120.887 120.500 0.034 0.000 3.627 125 R HA -0.211 4.129 4.340 -0.000 0.000 0.281 125 R C 0.069 176.391 176.300 0.038 0.000 1.140 125 R CA 0.758 56.880 56.100 0.037 0.000 0.761 125 R CB -1.651 28.662 30.300 0.021 0.000 1.181 125 R HN 0.260 nan 8.270 nan 0.000 0.472 126 K N -0.045 120.386 120.400 0.051 0.000 2.468 126 K HA 0.522 4.842 4.320 -0.000 0.000 0.252 126 K C 0.044 176.681 176.600 0.061 0.000 0.932 126 K CA -0.186 56.129 56.287 0.047 0.000 0.794 126 K CB 1.858 34.385 32.500 0.044 0.000 1.241 126 K HN 0.131 nan 8.250 nan 0.000 0.428 127 G N 0.982 109.811 108.800 0.047 0.000 2.528 127 G HA2 0.543 4.503 3.960 -0.000 0.000 0.289 127 G HA3 0.543 4.503 3.960 -0.000 0.000 0.289 127 G C -1.336 173.597 174.900 0.054 0.000 1.192 127 G CA -0.543 44.589 45.100 0.053 0.000 0.921 127 G HN 0.427 nan 8.290 nan 0.000 0.512 128 V N 0.509 120.459 119.914 0.061 0.000 2.752 128 V HA 0.599 4.719 4.120 -0.000 0.000 0.302 128 V C -2.140 173.913 176.094 -0.069 0.000 1.133 128 V CA -0.916 61.391 62.300 0.011 0.000 0.919 128 V CB 1.633 33.498 31.823 0.071 0.000 1.026 128 V HN 0.814 nan 8.190 nan 0.000 0.429 129 Y N 6.092 126.202 120.300 -0.317 0.000 2.326 129 Y HA 0.757 5.307 4.550 -0.000 0.000 0.331 129 Y C -1.013 174.519 175.900 -0.614 0.000 0.962 129 Y CA -0.938 56.904 58.100 -0.430 0.000 1.167 129 Y CB 2.097 40.403 38.460 -0.256 0.000 1.148 129 Y HN 0.432 nan 8.280 nan 0.000 0.463 130 V N 9.635 128.729 119.914 -1.366 0.000 2.284 130 V HA 0.389 4.509 4.120 -0.000 0.000 0.274 130 V C -2.412 172.769 176.094 -1.522 0.000 1.023 130 V CA -1.633 59.782 62.300 -1.475 0.000 0.808 130 V CB 1.174 31.898 31.823 -1.831 0.000 1.035 130 V HN 0.649 nan 8.190 nan 0.000 0.445 131 P HA 0.430 nan 4.420 nan 0.000 0.293 131 P C -1.510 175.434 177.300 -0.593 0.000 1.300 131 P CA -0.317 62.245 63.100 -0.897 0.000 0.792 131 P CB 1.191 32.465 31.700 -0.710 0.000 0.925 132 Y N -0.391 119.814 120.300 -0.159 0.000 2.567 132 Y HA 0.322 4.872 4.550 -0.000 0.000 0.333 132 Y C 1.279 177.168 175.900 -0.018 0.000 1.106 132 Y CA -0.791 57.278 58.100 -0.053 0.000 1.157 132 Y CB 0.726 39.200 38.460 0.022 0.000 1.277 132 Y HN 0.174 nan 8.280 nan 0.000 0.490 133 T N 3.503 118.169 114.554 0.187 0.000 2.751 133 T HA 0.079 4.429 4.350 -0.000 0.000 0.290 133 T C 0.021 174.789 174.700 0.113 0.000 0.919 133 T CA 0.151 62.315 62.100 0.106 0.000 1.136 133 T CB -0.056 68.855 68.868 0.070 0.000 0.875 133 T HN 0.601 nan 8.240 nan 0.000 0.532 134 Q N -0.258 119.603 119.800 0.102 0.000 2.376 134 Q HA -0.134 4.206 4.340 -0.000 0.000 0.187 134 Q C 0.396 176.476 176.000 0.133 0.000 0.603 134 Q CA 1.411 57.274 55.803 0.100 0.000 1.346 134 Q CB -1.688 27.100 28.738 0.083 0.000 1.243 134 Q HN 0.986 nan 8.270 nan 0.000 0.930 135 G N 0.001 108.907 108.800 0.176 0.000 2.578 135 G HA2 0.699 4.659 3.960 -0.000 0.000 0.302 135 G HA3 0.699 4.659 3.960 -0.000 0.000 0.302 135 G C -1.298 173.732 174.900 0.217 0.000 1.243 135 G CA 0.338 45.572 45.100 0.223 0.000 0.843 135 G HN 0.272 nan 8.290 nan 0.000 0.486 136 K N -1.831 118.734 120.400 0.275 0.000 3.342 136 K HA 0.406 4.726 4.320 -0.000 0.000 0.345 136 K C -1.985 174.665 176.600 0.082 0.000 1.095 136 K CA -0.971 55.329 56.287 0.022 0.000 0.829 136 K CB 0.441 32.900 32.500 -0.069 0.000 1.471 136 K HN 1.485 nan 8.250 nan 0.000 0.428 137 W N 0.943 122.079 121.300 -0.274 0.000 3.259 137 W HA 0.686 5.346 4.660 -0.000 0.000 0.331 137 W C -1.824 174.575 176.519 -0.201 0.000 1.144 137 W CA -0.421 56.710 57.345 -0.356 0.000 1.227 137 W CB 1.527 30.447 29.460 -0.900 0.000 1.371 137 W HN 0.903 nan 8.180 nan 0.000 0.491 138 E N 2.126 122.488 120.200 0.270 0.000 2.272 138 E HA 0.707 5.057 4.350 -0.000 0.000 0.269 138 E C -0.532 176.263 176.600 0.326 0.000 0.877 138 E CA -0.507 56.018 56.400 0.207 0.000 0.755 138 E CB 2.400 32.207 29.700 0.178 0.000 1.192 138 E HN 0.785 nan 8.360 nan 0.000 0.422 139 G N 2.364 111.353 108.800 0.315 0.000 2.782 139 G HA2 0.401 4.361 3.960 -0.000 0.000 0.304 139 G HA3 0.401 4.361 3.960 -0.000 0.000 0.304 139 G C -1.333 173.682 174.900 0.191 0.000 1.315 139 G CA -0.699 44.566 45.100 0.275 0.000 0.791 139 G HN 0.495 nan 8.290 nan 0.000 0.519 140 E N 0.054 120.355 120.200 0.169 0.000 2.199 140 E HA 0.434 4.784 4.350 -0.000 0.000 0.265 140 E C -0.612 176.092 176.600 0.172 0.000 0.882 140 E CA -0.502 55.984 56.400 0.144 0.000 0.759 140 E CB 2.574 32.345 29.700 0.119 0.000 1.148 140 E HN 0.246 nan 8.360 nan 0.000 0.412 141 L N 2.260 123.577 121.223 0.156 0.000 2.397 141 L HA 0.604 4.944 4.340 -0.000 0.000 0.271 141 L C 0.723 177.691 176.870 0.165 0.000 1.148 141 L CA 0.007 54.941 54.840 0.156 0.000 0.825 141 L CB 0.793 42.925 42.059 0.122 0.000 1.117 141 L HN 0.700 nan 8.230 nan 0.000 0.456 142 G N 0.605 109.513 108.800 0.180 0.000 2.606 142 G HA2 0.620 4.580 3.960 -0.000 0.000 0.300 142 G HA3 0.620 4.580 3.960 -0.000 0.000 0.300 142 G C -1.266 173.716 174.900 0.138 0.000 1.360 142 G CA -0.127 45.062 45.100 0.148 0.000 0.783 142 G HN 0.574 nan 8.290 nan 0.000 0.484 143 T N -2.028 112.575 114.554 0.080 0.000 2.896 143 T HA 0.780 5.130 4.350 -0.000 0.000 0.297 143 T C -1.589 173.205 174.700 0.157 0.000 1.108 143 T CA -0.663 61.505 62.100 0.113 0.000 1.004 143 T CB 2.956 71.860 68.868 0.060 0.000 1.159 143 T HN 0.645 nan 8.240 nan 0.000 0.499 144 D N -0.037 120.468 120.400 0.176 0.000 2.671 144 D HA 0.307 4.947 4.640 -0.000 0.000 0.273 144 D C -0.958 175.434 176.300 0.153 0.000 1.264 144 D CA -0.632 53.484 54.000 0.192 0.000 0.788 144 D CB 1.927 42.893 40.800 0.276 0.000 1.324 144 D HN 0.676 nan 8.370 nan 0.000 0.424 145 L N 1.177 122.480 121.223 0.133 0.000 2.367 145 L HA 0.440 4.780 4.340 -0.000 0.000 0.275 145 L C -0.121 176.820 176.870 0.119 0.000 1.129 145 L CA -0.461 54.446 54.840 0.111 0.000 0.839 145 L CB 1.010 43.121 42.059 0.087 0.000 1.133 145 L HN 0.071 nan 8.230 nan 0.000 0.453 146 V N 2.338 122.335 119.914 0.138 0.000 2.735 146 V HA 0.567 4.687 4.120 -0.000 0.000 0.310 146 V C -0.243 175.920 176.094 0.115 0.000 1.061 146 V CA -0.425 61.958 62.300 0.139 0.000 0.913 146 V CB 2.154 34.104 31.823 0.212 0.000 1.005 146 V HN 0.852 nan 8.190 nan 0.000 0.428 147 S N 3.683 119.418 115.700 0.059 0.000 2.595 147 S HA 0.732 5.202 4.470 -0.000 0.000 0.281 147 S C -0.863 173.738 174.600 0.002 0.000 1.117 147 S CA -0.572 57.655 58.200 0.044 0.000 0.873 147 S CB 2.028 65.245 63.200 0.029 0.000 1.108 147 S HN 0.550 nan 8.310 nan 0.000 0.477 148 I N 2.623 123.200 120.570 0.010 0.000 2.437 148 I HA 0.283 4.453 4.170 -0.000 0.000 0.279 148 I C -2.044 174.061 176.117 -0.021 0.000 1.028 148 I CA -2.241 59.054 61.300 -0.007 0.000 1.142 148 I CB 1.897 39.905 38.000 0.014 0.000 1.266 148 I HN 0.394 nan 8.210 nan 0.000 0.461 149 P HA -0.186 nan 4.420 nan 0.000 0.217 149 P C 0.594 177.687 177.300 -0.345 0.000 1.151 149 P CA 1.546 64.514 63.100 -0.220 0.000 0.849 149 P CB 0.048 31.576 31.700 -0.286 0.000 0.787 150 H N -1.419 117.675 119.070 0.041 0.000 2.507 150 H HA 0.513 5.068 4.556 -0.000 0.000 0.281 150 H C 0.975 176.335 175.328 0.054 0.000 1.160 150 H CA 0.078 56.155 56.048 0.047 0.000 0.981 150 H CB 0.024 29.812 29.762 0.043 0.000 1.665 150 H HN 0.110 nan 8.280 nan 0.000 0.554 151 G N 0.596 109.458 108.800 0.103 0.000 3.058 151 G HA2 0.336 4.296 3.960 -0.000 0.000 0.282 151 G HA3 0.336 4.296 3.960 -0.000 0.000 0.282 151 G C -2.705 172.251 174.900 0.093 0.000 1.248 151 G CA -1.382 43.779 45.100 0.103 0.000 0.822 151 G HN -0.082 nan 8.290 nan 0.000 0.579 152 P HA 0.114 nan 4.420 nan 0.000 0.265 152 P C -0.475 176.859 177.300 0.057 0.000 1.193 152 P CA -0.023 63.126 63.100 0.083 0.000 0.765 152 P CB 0.441 32.179 31.700 0.062 0.000 0.823 153 N N 3.316 122.048 118.700 0.053 0.000 2.744 153 N HA 0.223 4.963 4.740 -0.000 0.000 0.290 153 N C -0.820 174.708 175.510 0.030 0.000 1.206 153 N CA -0.073 52.997 53.050 0.034 0.000 1.119 153 N CB -0.649 37.856 38.487 0.030 0.000 1.449 153 N HN 0.150 nan 8.380 nan 0.000 0.514 154 V N -1.159 118.771 119.914 0.028 0.000 3.178 154 V HA 0.682 4.802 4.120 -0.000 0.000 0.302 154 V C -0.379 175.730 176.094 0.025 0.000 1.262 154 V CA -0.871 61.442 62.300 0.022 0.000 1.030 154 V CB 1.803 33.632 31.823 0.011 0.000 1.074 154 V HN 0.149 nan 8.190 nan 0.000 0.438 155 T N 2.137 116.704 114.554 0.022 0.000 2.841 155 T HA 0.768 5.118 4.350 -0.000 0.000 0.285 155 T C -0.707 174.007 174.700 0.023 0.000 0.991 155 T CA -0.431 61.689 62.100 0.034 0.000 0.966 155 T CB 1.563 70.452 68.868 0.035 0.000 0.962 155 T HN 0.850 nan 8.240 nan 0.000 0.438 156 V N 2.943 122.880 119.914 0.039 0.000 2.823 156 V HA 0.559 4.679 4.120 -0.000 0.000 0.312 156 V C 0.036 176.163 176.094 0.055 0.000 1.072 156 V CA -1.202 61.103 62.300 0.008 0.000 0.937 156 V CB 2.179 33.951 31.823 -0.084 0.000 1.013 156 V HN 0.749 nan 8.190 nan 0.000 0.430 157 R N 2.541 123.061 120.500 0.034 0.000 2.202 157 R HA 0.716 5.056 4.340 -0.000 0.000 0.334 157 R C -0.406 175.939 176.300 0.076 0.000 1.036 157 R CA 0.078 56.217 56.100 0.065 0.000 0.878 157 R CB 0.776 31.102 30.300 0.043 0.000 1.067 157 R HN 0.942 nan 8.270 nan 0.000 0.457 158 A N 4.060 126.970 122.820 0.151 0.000 2.479 158 A HA 0.437 4.757 4.320 -0.000 0.000 0.296 158 A C -1.066 176.658 177.584 0.233 0.000 1.121 158 A CA -1.077 51.080 52.037 0.200 0.000 0.743 158 A CB 1.324 20.535 19.000 0.353 0.000 1.323 158 A HN 0.773 nan 8.150 nan 0.000 0.415 159 N N 0.352 119.190 118.700 0.230 0.000 2.513 159 N HA 0.396 5.136 4.740 -0.000 0.000 0.268 159 N C -0.925 174.736 175.510 0.253 0.000 1.180 159 N CA 0.645 53.819 53.050 0.207 0.000 0.948 159 N CB 0.644 39.237 38.487 0.176 0.000 1.083 159 N HN 0.509 nan 8.380 nan 0.000 0.455 160 I N 0.830 121.489 120.570 0.147 0.000 2.534 160 I HA 0.316 4.486 4.170 -0.000 0.000 0.288 160 I C -0.437 175.698 176.117 0.029 0.000 1.077 160 I CA -0.979 60.305 61.300 -0.028 0.000 1.051 160 I CB 1.985 39.905 38.000 -0.133 0.000 1.234 160 I HN 0.367 nan 8.210 nan 0.000 0.425 161 A N 4.964 127.755 122.820 -0.049 0.000 2.252 161 A HA 0.783 5.103 4.320 -0.000 0.000 0.309 161 A C 0.153 177.728 177.584 -0.015 0.000 1.285 161 A CA -0.459 51.612 52.037 0.056 0.000 0.900 161 A CB 0.660 19.750 19.000 0.149 0.000 1.157 161 A HN 0.797 nan 8.150 nan 0.000 0.536 162 A N 4.013 126.899 122.820 0.109 0.000 2.343 162 A HA 0.531 4.851 4.320 -0.000 0.000 0.305 162 A C 0.114 177.756 177.584 0.096 0.000 1.308 162 A CA -0.300 51.810 52.037 0.122 0.000 0.949 162 A CB -0.469 18.611 19.000 0.132 0.000 1.148 162 A HN 0.771 nan 8.150 nan 0.000 0.545 163 I N 3.441 124.042 120.570 0.052 0.000 2.517 163 I HA 0.051 4.221 4.170 -0.000 0.000 0.285 163 I C 1.525 177.720 176.117 0.130 0.000 1.106 163 I CA 0.435 61.797 61.300 0.104 0.000 1.402 163 I CB 0.959 38.985 38.000 0.045 0.000 1.399 163 I HN 0.839 nan 8.210 nan 0.000 0.535 164 T N 0.955 115.590 114.554 0.135 0.000 2.971 164 T HA 0.297 4.647 4.350 -0.000 0.000 0.252 164 T C 0.465 175.226 174.700 0.103 0.000 1.022 164 T CA -0.145 62.005 62.100 0.083 0.000 0.980 164 T CB 0.312 69.212 68.868 0.053 0.000 1.044 164 T HN 0.553 nan 8.240 nan 0.000 0.501 165 E N 1.083 121.373 120.200 0.151 0.000 2.308 165 E HA 0.584 4.934 4.350 -0.000 0.000 0.275 165 E C -1.434 175.281 176.600 0.193 0.000 0.890 165 E CA -0.730 55.760 56.400 0.149 0.000 0.754 165 E CB 2.407 32.168 29.700 0.102 0.000 1.207 165 E HN 0.414 nan 8.360 nan 0.000 0.426 166 S N 1.609 117.438 115.700 0.214 0.000 2.550 166 S HA 0.630 5.100 4.470 -0.000 0.000 0.270 166 S C -1.566 173.167 174.600 0.222 0.000 1.145 166 S CA -1.004 57.325 58.200 0.214 0.000 0.852 166 S CB 2.237 65.559 63.200 0.204 0.000 1.119 166 S HN 0.420 nan 8.310 nan 0.000 0.465 167 D N 0.609 121.142 120.400 0.223 0.000 2.736 167 D HA 0.429 5.069 4.640 -0.000 0.000 0.243 167 D C -0.622 175.822 176.300 0.240 0.000 1.304 167 D CA -0.275 53.847 54.000 0.202 0.000 0.934 167 D CB 0.723 41.618 40.800 0.158 0.000 1.382 167 D HN 0.536 nan 8.370 nan 0.000 0.571 168 K N 2.447 122.983 120.400 0.226 0.000 3.088 168 K HA -0.235 4.085 4.320 -0.000 0.000 0.273 168 K C 0.343 177.088 176.600 0.242 0.000 1.111 168 K CA 0.599 57.014 56.287 0.215 0.000 0.803 168 K CB -2.145 30.458 32.500 0.171 0.000 1.226 168 K HN 0.537 nan 8.250 nan 0.000 0.485 169 F N -0.062 119.925 119.950 0.063 0.000 2.289 169 F HA 0.248 4.775 4.527 -0.000 0.000 0.280 169 F C 0.882 176.629 175.800 -0.089 0.000 1.045 169 F CA 0.044 58.019 58.000 -0.042 0.000 1.236 169 F CB 0.120 39.003 39.000 -0.196 0.000 1.116 169 F HN -0.033 nan 8.300 nan 0.000 0.550 170 F N 2.204 122.152 119.950 -0.004 0.000 2.529 170 F HA 0.222 4.749 4.527 -0.000 0.000 0.365 170 F C 0.070 175.796 175.800 -0.122 0.000 1.102 170 F CA -0.080 57.724 58.000 -0.327 0.000 1.271 170 F CB 0.168 38.931 39.000 -0.395 0.000 1.120 170 F HN -0.224 nan 8.300 nan 0.000 0.579 171 I N 3.193 123.589 120.570 -0.289 0.000 2.339 171 I HA 0.112 4.282 4.170 -0.000 0.000 0.290 171 I C 0.144 175.957 176.117 -0.506 0.000 0.994 171 I CA -0.527 60.604 61.300 -0.281 0.000 1.191 171 I CB 1.161 38.985 38.000 -0.294 0.000 1.343 171 I HN 0.604 nan 8.210 nan 0.000 0.458 172 N N 4.930 123.090 118.700 -0.899 0.000 2.440 172 N HA 0.058 4.798 4.740 -0.000 0.000 0.265 172 N C 1.017 176.194 175.510 -0.554 0.000 1.239 172 N CA 0.901 53.242 53.050 -1.181 0.000 0.909 172 N CB 0.408 37.963 38.487 -1.554 0.000 1.066 172 N HN 0.994 nan 8.380 nan 0.000 0.474 173 G N 1.856 110.413 108.800 -0.404 0.000 2.143 173 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.249 173 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.249 173 G C 0.794 175.559 174.900 -0.225 0.000 0.981 173 G CA 0.531 45.479 45.100 -0.253 0.000 0.665 173 G HN 0.749 nan 8.290 nan 0.000 0.528 174 S N -0.379 115.118 115.700 -0.340 0.000 2.496 174 S HA 0.099 4.568 4.470 -0.000 0.000 0.224 174 S C 1.348 175.788 174.600 -0.267 0.000 0.996 174 S CA 1.205 59.218 58.200 -0.312 0.000 0.927 174 S CB -0.103 62.695 63.200 -0.670 0.000 0.774 174 S HN 1.506 nan 8.310 nan 0.000 0.524 175 N N 0.551 119.055 118.700 -0.326 0.000 2.909 175 N HA -0.121 4.619 4.740 -0.000 0.000 0.242 175 N C -0.415 174.812 175.510 -0.471 0.000 0.975 175 N CA 1.506 54.384 53.050 -0.286 0.000 0.921 175 N CB -1.812 36.577 38.487 -0.164 0.000 1.112 175 N HN 0.891 nan 8.380 nan 0.000 0.581 176 W N -0.416 120.605 121.300 -0.465 0.000 2.606 176 W HA 0.685 5.345 4.660 0.000 0.000 0.332 176 W C 0.060 176.467 176.519 -0.187 0.000 1.052 176 W CA -0.642 56.453 57.345 -0.416 0.000 1.223 176 W CB 0.613 29.866 29.460 -0.345 0.000 1.383 176 W HN -0.062 nan 8.180 nan 0.000 0.524 177 E N 1.701 122.023 120.200 0.203 0.000 2.562 177 E HA 0.336 4.686 4.350 -0.000 0.000 0.214 177 E C 0.630 177.466 176.600 0.393 0.000 0.979 177 E CA 0.022 56.503 56.400 0.135 0.000 1.002 177 E CB 1.382 31.041 29.700 -0.068 0.000 1.048 177 E HN 0.627 nan 8.360 nan 0.000 0.488 178 G N 0.113 109.198 108.800 0.475 0.000 2.663 178 G HA2 0.650 4.610 3.960 -0.000 0.000 0.299 178 G HA3 0.650 4.610 3.960 -0.000 0.000 0.299 178 G C -1.724 173.263 174.900 0.145 0.000 1.372 178 G CA -0.698 44.589 45.100 0.311 0.000 0.781 178 G HN 0.074 nan 8.290 nan 0.000 0.491 179 I N -0.324 120.284 120.570 0.062 0.000 2.619 179 I HA 0.633 4.803 4.170 -0.000 0.000 0.292 179 I C -1.685 174.485 176.117 0.088 0.000 1.100 179 I CA -1.174 60.101 61.300 -0.042 0.000 1.043 179 I CB 2.112 40.114 38.000 0.004 0.000 1.239 179 I HN 0.441 nan 8.210 nan 0.000 0.420 180 L N 7.864 129.079 121.223 -0.013 0.000 2.301 180 L HA 0.633 4.973 4.340 -0.000 0.000 0.278 180 L C 0.026 176.861 176.870 -0.059 0.000 1.022 180 L CA -0.060 54.749 54.840 -0.052 0.000 0.854 180 L CB 0.992 42.890 42.059 -0.268 0.000 1.226 180 L HN 0.636 nan 8.230 nan 0.000 0.429 181 G N 5.256 114.079 108.800 0.038 0.000 2.372 181 G HA2 0.361 4.321 3.960 -0.000 0.000 0.286 181 G HA3 0.361 4.321 3.960 -0.000 0.000 0.286 181 G C 0.468 175.365 174.900 -0.005 0.000 1.153 181 G CA -0.370 44.753 45.100 0.039 0.000 0.985 181 G HN 0.742 nan 8.290 nan 0.000 0.429 182 L N 1.991 123.168 121.223 -0.077 0.000 2.607 182 L HA 0.248 4.588 4.340 -0.000 0.000 0.228 182 L C 1.921 178.773 176.870 -0.030 0.000 1.123 182 L CA -0.125 54.626 54.840 -0.149 0.000 0.890 182 L CB -0.076 41.689 42.059 -0.489 0.000 1.103 182 L HN 0.584 nan 8.230 nan 0.000 0.468 183 A N -0.834 121.963 122.820 -0.038 0.000 2.260 183 A HA 0.373 4.693 4.320 -0.000 0.000 0.278 183 A C -0.637 176.733 177.584 -0.356 0.000 1.269 183 A CA -0.160 51.707 52.037 -0.283 0.000 0.824 183 A CB -0.013 18.895 19.000 -0.154 0.000 1.238 183 A HN 0.095 nan 8.150 nan 0.000 0.507 184 Y N -1.577 118.618 120.300 -0.175 0.000 2.300 184 Y HA 0.403 4.953 4.550 -0.000 0.000 0.328 184 Y C 1.625 177.513 175.900 -0.019 0.000 1.270 184 Y CA 0.272 58.335 58.100 -0.062 0.000 1.352 184 Y CB 0.809 39.239 38.460 -0.050 0.000 1.286 184 Y HN 0.650 nan 8.280 nan 0.000 0.536 185 A N 0.808 123.741 122.820 0.189 0.000 2.076 185 A HA -0.227 4.093 4.320 -0.000 0.000 0.220 185 A C 1.968 179.607 177.584 0.093 0.000 1.160 185 A CA 1.816 53.923 52.037 0.117 0.000 0.653 185 A CB -0.720 18.344 19.000 0.107 0.000 0.801 185 A HN 0.953 nan 8.150 nan 0.000 0.455 186 E N 0.097 120.365 120.200 0.114 0.000 2.204 186 E HA -0.155 4.195 4.350 -0.000 0.000 0.195 186 E C 1.489 178.132 176.600 0.072 0.000 0.990 186 E CA 1.390 57.844 56.400 0.089 0.000 0.821 186 E CB -0.197 29.571 29.700 0.114 0.000 0.750 186 E HN 0.866 nan 8.360 nan 0.000 0.477 187 I N -2.798 117.788 120.570 0.026 0.000 3.976 187 I HA 0.395 4.565 4.170 -0.000 0.000 0.337 187 I C 0.471 176.571 176.117 -0.028 0.000 1.359 187 I CA -0.608 60.658 61.300 -0.057 0.000 1.098 187 I CB 0.526 38.338 38.000 -0.313 0.000 1.027 187 I HN -0.130 nan 8.210 nan 0.000 0.394 188 A N 1.650 124.481 122.820 0.018 0.000 2.388 188 A HA 0.597 4.917 4.320 -0.000 0.000 0.257 188 A C -0.008 177.593 177.584 0.028 0.000 1.095 188 A CA -0.237 51.827 52.037 0.045 0.000 0.791 188 A CB 0.293 19.337 19.000 0.073 0.000 1.029 188 A HN 0.457 nan 8.150 nan 0.000 0.489 189 R N 2.352 122.868 120.500 0.026 0.000 2.486 189 R HA 0.426 4.766 4.340 -0.000 0.000 0.286 189 R C -1.801 174.512 176.300 0.023 0.000 0.999 189 R CA -1.670 54.418 56.100 -0.021 0.000 0.993 189 R CB 0.967 31.189 30.300 -0.129 0.000 1.084 189 R HN 0.553 nan 8.270 nan 0.000 0.487 190 P HA -0.010 nan 4.420 nan 0.000 0.241 190 P C -1.091 176.208 177.300 -0.002 0.000 1.191 190 P CA 0.740 63.832 63.100 -0.013 0.000 0.771 190 P CB 0.276 31.975 31.700 -0.001 0.000 0.929 191 D N -2.280 118.129 120.400 0.015 0.000 2.725 191 D HA 0.034 4.674 4.640 -0.000 0.000 0.292 191 D C -0.218 176.101 176.300 0.031 0.000 1.288 191 D CA -0.664 53.347 54.000 0.019 0.000 0.784 191 D CB -0.360 40.450 40.800 0.016 0.000 1.308 191 D HN -0.325 nan 8.370 nan 0.000 0.429 192 D N -0.689 119.730 120.400 0.032 0.000 2.403 192 D HA -0.121 4.519 4.640 -0.000 0.000 0.227 192 D C 1.319 177.645 176.300 0.042 0.000 0.995 192 D CA 1.002 55.027 54.000 0.041 0.000 0.928 192 D CB -0.331 40.492 40.800 0.037 0.000 0.887 192 D HN 0.310 nan 8.370 nan 0.000 0.529 193 S N -0.771 114.951 115.700 0.037 0.000 2.527 193 S HA -0.010 4.460 4.470 -0.000 0.000 0.222 193 S C 0.754 175.382 174.600 0.045 0.000 0.985 193 S CA -0.566 57.655 58.200 0.036 0.000 0.921 193 S CB -0.408 62.808 63.200 0.028 0.000 0.772 193 S HN 0.242 nan 8.310 nan 0.000 0.529 194 L N 3.211 124.468 121.223 0.056 0.000 2.312 194 L HA 0.392 4.732 4.340 -0.000 0.000 0.287 194 L C 0.127 177.046 176.870 0.082 0.000 1.091 194 L CA -0.297 54.587 54.840 0.073 0.000 0.846 194 L CB 0.359 42.470 42.059 0.087 0.000 1.219 194 L HN 0.268 nan 8.230 nan 0.000 0.439 195 E N 6.526 126.770 120.200 0.074 0.000 2.493 195 E HA 0.083 4.433 4.350 -0.000 0.000 0.255 195 E C -2.161 174.497 176.600 0.096 0.000 0.999 195 E CA -1.368 55.075 56.400 0.071 0.000 0.934 195 E CB 0.578 30.306 29.700 0.045 0.000 0.940 195 E HN 0.430 nan 8.360 nan 0.000 0.473 196 P HA -0.037 nan 4.420 nan 0.000 0.272 196 P C -0.073 177.303 177.300 0.125 0.000 1.223 196 P CA -0.164 63.015 63.100 0.132 0.000 0.784 196 P CB 0.378 32.141 31.700 0.105 0.000 0.923 197 F N 2.437 122.404 119.950 0.028 0.000 2.091 197 F HA -0.248 4.279 4.527 0.000 0.000 0.299 197 F C 1.906 177.674 175.800 -0.053 0.000 1.103 197 F CA 1.587 59.555 58.000 -0.054 0.000 1.228 197 F CB -0.772 38.095 39.000 -0.222 0.000 0.984 197 F HN 0.224 nan 8.300 nan 0.000 0.477 198 F N 1.191 121.013 119.950 -0.214 0.000 2.269 198 F HA -0.192 4.335 4.527 -0.000 0.000 0.301 198 F C 2.290 177.942 175.800 -0.248 0.000 1.082 198 F CA 1.915 59.736 58.000 -0.298 0.000 1.360 198 F CB -0.527 38.403 39.000 -0.116 0.000 1.041 198 F HN 0.052 nan 8.300 nan 0.000 0.512 199 D N -1.008 119.364 120.400 -0.046 0.000 2.149 199 D HA -0.117 4.523 4.640 -0.000 0.000 0.201 199 D C 2.316 178.513 176.300 -0.172 0.000 0.972 199 D CA 1.364 55.336 54.000 -0.046 0.000 0.835 199 D CB 0.004 40.827 40.800 0.037 0.000 0.966 199 D HN 0.242 nan 8.370 nan 0.000 0.476 200 S N 0.990 116.546 115.700 -0.240 0.000 2.383 200 S HA -0.108 4.362 4.470 -0.000 0.000 0.227 200 S C 1.901 176.279 174.600 -0.369 0.000 1.026 200 S CA 0.222 58.274 58.200 -0.247 0.000 0.981 200 S CB -0.093 62.982 63.200 -0.208 0.000 0.818 200 S HN 0.147 nan 8.310 nan 0.000 0.472 201 L N 1.988 122.833 121.223 -0.631 0.000 2.017 201 L HA -0.004 4.336 4.340 -0.000 0.000 0.208 201 L C 2.086 178.671 176.870 -0.475 0.000 1.073 201 L CA 1.707 56.146 54.840 -0.669 0.000 0.745 201 L CB -0.681 40.759 42.059 -1.031 0.000 0.894 201 L HN 0.139 nan 8.230 nan 0.000 0.432 202 V N -0.321 119.305 119.914 -0.479 0.000 2.667 202 V HA -0.195 3.925 4.120 -0.000 0.000 0.252 202 V C 2.531 178.506 176.094 -0.199 0.000 1.065 202 V CA 1.743 63.861 62.300 -0.302 0.000 1.083 202 V CB -0.715 30.982 31.823 -0.209 0.000 0.692 202 V HN 0.511 nan 8.190 nan 0.000 0.468 203 K N -0.161 120.128 120.400 -0.184 0.000 2.305 203 K HA -0.068 4.252 4.320 -0.000 0.000 0.199 203 K C 1.919 178.434 176.600 -0.142 0.000 1.047 203 K CA 0.939 57.146 56.287 -0.133 0.000 0.976 203 K CB 0.123 32.565 32.500 -0.098 0.000 0.765 203 K HN 0.486 nan 8.250 nan 0.000 0.474 204 Q N 0.053 119.756 119.800 -0.161 0.000 2.319 204 Q HA 0.037 4.377 4.340 -0.000 0.000 0.209 204 Q C 0.167 176.092 176.000 -0.125 0.000 0.884 204 Q CA 0.449 56.174 55.803 -0.129 0.000 0.938 204 Q CB 1.343 30.013 28.738 -0.114 0.000 1.098 204 Q HN 0.335 nan 8.270 nan 0.000 0.517 205 T N -4.101 110.358 114.554 -0.159 0.000 2.626 205 T HA 0.289 4.639 4.350 -0.000 0.000 0.279 205 T C -0.069 174.517 174.700 -0.190 0.000 0.983 205 T CA -0.699 61.342 62.100 -0.098 0.000 1.059 205 T CB 0.754 69.591 68.868 -0.051 0.000 1.396 205 T HN -0.006 nan 8.240 nan 0.000 0.519 206 H N -1.079 117.968 119.070 -0.039 0.000 2.549 206 H HA 0.507 5.063 4.556 -0.000 0.000 0.279 206 H C 0.199 175.522 175.328 -0.008 0.000 1.018 206 H CA -0.235 55.802 56.048 -0.017 0.000 1.175 206 H CB -0.002 29.760 29.762 -0.001 0.000 1.485 206 H HN 0.288 nan 8.280 nan 0.000 0.543 207 V N 3.400 123.342 119.914 0.046 0.000 2.540 207 V HA 0.014 4.134 4.120 -0.000 0.000 0.297 207 V C -1.804 174.310 176.094 0.032 0.000 1.024 207 V CA -1.315 61.004 62.300 0.031 0.000 1.105 207 V CB 0.431 32.219 31.823 -0.058 0.000 0.938 207 V HN 0.197 nan 8.190 nan 0.000 0.482 208 P HA 0.002 nan 4.420 nan 0.000 0.265 208 P C -0.064 177.335 177.300 0.166 0.000 1.187 208 P CA -0.068 63.103 63.100 0.117 0.000 0.766 208 P CB 0.250 32.032 31.700 0.138 0.000 0.820 209 N N 3.606 122.414 118.700 0.179 0.000 2.819 209 N HA 0.222 4.962 4.740 -0.000 0.000 0.284 209 N C -0.930 174.780 175.510 0.335 0.000 1.196 209 N CA 0.298 53.538 53.050 0.317 0.000 1.114 209 N CB -1.078 37.549 38.487 0.232 0.000 1.437 209 N HN 0.354 nan 8.380 nan 0.000 0.518 210 L N 2.160 123.636 121.223 0.421 0.000 2.765 210 L HA 0.489 4.829 4.340 -0.000 0.000 0.254 210 L C -1.954 175.055 176.870 0.233 0.000 0.939 210 L CA -0.904 54.042 54.840 0.177 0.000 0.949 210 L CB 0.778 42.883 42.059 0.077 0.000 1.521 210 L HN 0.194 nan 8.230 nan 0.000 0.434 211 F N 1.622 121.521 119.950 -0.084 0.000 2.613 211 F HA 0.908 5.435 4.527 -0.000 0.000 0.310 211 F C -0.957 174.786 175.800 -0.095 0.000 1.085 211 F CA -0.478 57.457 58.000 -0.108 0.000 0.945 211 F CB 1.832 40.688 39.000 -0.240 0.000 1.298 211 F HN 0.476 nan 8.300 nan 0.000 0.455 212 S N 2.806 118.528 115.700 0.036 0.000 2.526 212 S HA 0.853 5.323 4.470 -0.000 0.000 0.293 212 S C -1.438 173.204 174.600 0.070 0.000 1.092 212 S CA -0.802 57.315 58.200 -0.140 0.000 0.980 212 S CB 1.782 64.766 63.200 -0.360 0.000 1.048 212 S HN 0.849 nan 8.310 nan 0.000 0.483 213 L N 2.143 123.379 121.223 0.022 0.000 2.362 213 L HA 0.571 4.911 4.340 -0.000 0.000 0.275 213 L C -0.312 176.656 176.870 0.163 0.000 0.998 213 L CA -0.435 54.477 54.840 0.120 0.000 0.820 213 L CB 2.010 44.149 42.059 0.133 0.000 1.270 213 L HN 0.774 nan 8.230 nan 0.000 0.415 214 Q N 4.790 124.696 119.800 0.177 0.000 2.401 214 Q HA 0.484 4.824 4.340 -0.000 0.000 0.260 214 Q C -1.669 174.287 176.000 -0.074 0.000 1.034 214 Q CA -0.546 55.341 55.803 0.141 0.000 0.737 214 Q CB 1.298 30.110 28.738 0.123 0.000 1.227 214 Q HN 0.621 nan 8.270 nan 0.000 0.488 215 L N 3.416 124.529 121.223 -0.185 0.000 2.264 215 L HA 0.497 4.837 4.340 -0.000 0.000 0.289 215 L C -0.647 176.041 176.870 -0.304 0.000 1.044 215 L CA -0.860 53.664 54.840 -0.527 0.000 0.807 215 L CB 1.260 42.885 42.059 -0.723 0.000 1.192 215 L HN 0.653 nan 8.230 nan 0.000 0.425 216 c N 3.041 121.511 118.600 -0.216 0.000 2.251 216 c HA 0.544 5.114 4.570 -0.000 0.000 0.323 216 c C 1.032 175.168 174.090 0.075 0.000 1.241 216 c CA -0.910 55.398 56.329 -0.035 0.000 1.601 216 c CB 0.303 42.803 42.510 -0.017 0.000 2.251 216 c HN 0.928 nan 8.230 nan 0.000 0.488 217 G N 1.811 110.642 108.800 0.052 0.000 2.415 217 G HA2 0.465 4.425 3.960 -0.000 0.000 0.269 217 G HA3 0.465 4.425 3.960 -0.000 0.000 0.269 217 G C 0.774 175.623 174.900 -0.084 0.000 1.209 217 G CA 0.149 45.275 45.100 0.044 0.000 0.835 217 G HN 0.994 nan 8.290 nan 0.000 0.534 218 A N 1.003 123.688 122.820 -0.225 0.000 2.119 218 A HA 0.408 4.728 4.320 -0.000 0.000 0.216 218 A C 2.183 179.450 177.584 -0.528 0.000 1.152 218 A CA 1.559 53.293 52.037 -0.505 0.000 0.708 218 A CB -0.451 17.981 19.000 -0.948 0.000 0.805 218 A HN 2.280 nan 8.150 nan 0.000 0.460 219 G N -2.168 106.477 108.800 -0.258 0.000 2.199 219 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.254 219 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.254 219 G C 0.126 175.139 174.900 0.188 0.000 0.982 219 G CA 0.548 45.651 45.100 0.006 0.000 0.632 219 G HN 1.451 nan 8.290 nan 0.000 0.529 220 F N -1.848 118.146 119.950 0.074 0.000 2.686 220 F HA 0.776 5.303 4.527 -0.000 0.000 0.311 220 F C -2.965 172.841 175.800 0.009 0.000 1.128 220 F CA -3.153 54.871 58.000 0.040 0.000 0.946 220 F CB 0.332 39.351 39.000 0.032 0.000 1.336 220 F HN -0.065 nan 8.300 nan 0.000 0.457 221 P HA 0.299 nan 4.420 nan 0.000 0.271 221 P C -0.976 176.397 177.300 0.121 0.000 1.226 221 P CA 0.083 63.222 63.100 0.065 0.000 0.765 221 P CB 0.666 32.392 31.700 0.043 0.000 0.835 222 L N 3.740 124.975 121.223 0.020 0.000 2.272 222 L HA 0.330 4.670 4.340 -0.000 0.000 0.289 222 L C 0.961 177.849 176.870 0.031 0.000 1.032 222 L CA -0.920 53.946 54.840 0.043 0.000 0.810 222 L CB 0.757 42.799 42.059 -0.028 0.000 1.205 222 L HN 0.408 nan 8.230 nan 0.000 0.422 223 N N 1.651 120.380 118.700 0.047 0.000 2.354 223 N HA -0.051 4.689 4.740 -0.000 0.000 0.246 223 N C 0.657 176.171 175.510 0.006 0.000 1.285 223 N CA -0.404 52.658 53.050 0.020 0.000 0.925 223 N CB 0.437 38.936 38.487 0.021 0.000 1.174 223 N HN 0.630 nan 8.380 nan 0.000 0.478 224 Q N -0.576 119.218 119.800 -0.009 0.000 2.268 224 Q HA -0.266 4.074 4.340 -0.000 0.000 0.210 224 Q C 0.921 176.916 176.000 -0.009 0.000 0.988 224 Q CA 2.194 57.986 55.803 -0.019 0.000 0.883 224 Q CB -0.134 28.584 28.738 -0.032 0.000 0.911 224 Q HN 0.838 nan 8.270 nan 0.000 0.430 225 S N -1.855 113.845 115.700 0.000 0.000 2.483 225 S HA 0.052 4.522 4.470 -0.000 0.000 0.221 225 S C 1.388 175.999 174.600 0.019 0.000 1.030 225 S CA 0.179 58.382 58.200 0.005 0.000 0.925 225 S CB 0.126 63.328 63.200 0.002 0.000 0.795 225 S HN 0.377 nan 8.310 nan 0.000 0.511 226 E N 0.953 121.170 120.200 0.027 0.000 2.152 226 E HA -0.001 4.349 4.350 -0.000 0.000 0.192 226 E C 1.916 178.536 176.600 0.034 0.000 0.983 226 E CA 0.943 57.369 56.400 0.043 0.000 0.818 226 E CB -0.154 29.590 29.700 0.073 0.000 0.758 226 E HN 0.384 nan 8.360 nan 0.000 0.467 227 V N 0.927 120.854 119.914 0.022 0.000 3.141 227 V HA -0.092 4.028 4.120 -0.000 0.000 0.265 227 V C 1.517 177.635 176.094 0.040 0.000 1.126 227 V CA 1.028 63.337 62.300 0.013 0.000 1.141 227 V CB -0.106 31.718 31.823 0.003 0.000 0.743 227 V HN 0.230 nan 8.190 nan 0.000 0.492 228 L N -0.326 120.925 121.223 0.047 0.000 2.477 228 L HA 0.305 4.645 4.340 -0.000 0.000 0.220 228 L C 2.197 179.099 176.870 0.054 0.000 1.106 228 L CA 0.922 55.805 54.840 0.072 0.000 0.851 228 L CB -0.258 41.833 42.059 0.054 0.000 0.994 228 L HN 0.366 nan 8.230 nan 0.000 0.462 229 A N -1.534 121.307 122.820 0.035 0.000 2.382 229 A HA 0.151 4.471 4.320 -0.000 0.000 0.228 229 A C 1.011 178.606 177.584 0.019 0.000 1.217 229 A CA -0.024 52.029 52.037 0.026 0.000 0.923 229 A CB 0.244 19.259 19.000 0.025 0.000 0.979 229 A HN 0.164 nan 8.150 nan 0.000 0.515 230 S N 0.282 115.991 115.700 0.016 0.000 2.562 230 S HA 0.455 4.925 4.470 -0.000 0.000 0.275 230 S C -0.130 174.463 174.600 -0.012 0.000 1.281 230 S CA -0.332 57.872 58.200 0.008 0.000 1.045 230 S CB 0.812 64.016 63.200 0.006 0.000 0.962 230 S HN 0.229 nan 8.310 nan 0.000 0.503 231 V N 5.383 125.291 119.914 -0.011 0.000 2.439 231 V HA 0.297 4.417 4.120 -0.000 0.000 0.271 231 V C 1.516 177.608 176.094 -0.003 0.000 1.040 231 V CA 0.472 62.759 62.300 -0.021 0.000 1.002 231 V CB 0.710 32.521 31.823 -0.020 0.000 1.000 231 V HN 1.105 nan 8.190 nan 0.000 0.477 232 G N 2.956 111.760 108.800 0.007 0.000 2.939 232 G HA2 0.541 4.501 3.960 -0.000 0.000 0.210 232 G HA3 0.541 4.501 3.960 -0.000 0.000 0.210 232 G C 0.578 175.539 174.900 0.101 0.000 1.160 232 G CA 0.604 45.782 45.100 0.130 0.000 0.770 232 G HN 1.266 nan 8.290 nan 0.000 0.543 233 G N -1.149 107.652 108.800 0.002 0.000 2.320 233 G HA2 0.373 4.333 3.960 -0.000 0.000 0.274 233 G HA3 0.373 4.333 3.960 -0.000 0.000 0.274 233 G C -1.266 173.615 174.900 -0.031 0.000 1.324 233 G CA -0.118 44.955 45.100 -0.046 0.000 0.957 233 G HN 0.672 nan 8.290 nan 0.000 0.481 234 S N -0.395 115.296 115.700 -0.016 0.000 2.548 234 S HA 0.695 5.165 4.470 -0.000 0.000 0.276 234 S C -0.509 174.126 174.600 0.057 0.000 1.129 234 S CA -0.414 57.800 58.200 0.023 0.000 0.931 234 S CB 1.701 64.925 63.200 0.041 0.000 1.068 234 S HN 0.953 nan 8.310 nan 0.000 0.480 235 M N 4.614 124.245 119.600 0.051 0.000 2.078 235 M HA 0.512 4.992 4.480 -0.000 0.000 0.320 235 M C -1.813 174.532 176.300 0.075 0.000 0.969 235 M CA -0.661 54.678 55.300 0.065 0.000 0.929 235 M CB 0.275 32.880 32.600 0.009 0.000 1.504 235 M HN 0.441 nan 8.290 nan 0.000 0.419 236 I N 6.841 127.464 120.570 0.090 0.000 2.297 236 I HA 0.307 4.477 4.170 -0.000 0.000 0.291 236 I C -0.191 175.921 176.117 -0.008 0.000 1.033 236 I CA -0.452 60.839 61.300 -0.015 0.000 1.253 236 I CB 0.606 38.557 38.000 -0.082 0.000 1.396 236 I HN 0.754 nan 8.210 nan 0.000 0.476 237 I N 5.435 126.010 120.570 0.008 0.000 2.312 237 I HA 0.344 4.514 4.170 -0.000 0.000 0.291 237 I C 1.167 177.315 176.117 0.052 0.000 1.031 237 I CA 0.026 61.405 61.300 0.132 0.000 1.293 237 I CB 1.060 39.160 38.000 0.166 0.000 1.403 237 I HN 0.873 nan 8.210 nan 0.000 0.484 238 G N 4.026 112.914 108.800 0.147 0.000 2.132 238 G HA2 -0.087 3.873 3.960 -0.000 0.000 0.234 238 G HA3 -0.087 3.873 3.960 -0.000 0.000 0.234 238 G C 0.189 175.083 174.900 -0.010 0.000 0.989 238 G CA -0.144 45.024 45.100 0.113 0.000 0.676 238 G HN 1.155 nan 8.290 nan 0.000 0.522 239 G N -1.319 107.351 108.800 -0.216 0.000 2.489 239 G HA2 0.636 4.596 3.960 -0.000 0.000 0.305 239 G HA3 0.636 4.596 3.960 -0.000 0.000 0.305 239 G C -1.529 173.260 174.900 -0.184 0.000 1.311 239 G CA -0.460 44.477 45.100 -0.271 0.000 0.813 239 G HN 0.785 nan 8.290 nan 0.000 0.480 240 I N 1.030 121.665 120.570 0.108 0.000 2.478 240 I HA 0.305 4.475 4.170 -0.000 0.000 0.287 240 I C -1.389 175.070 176.117 0.570 0.000 1.042 240 I CA -0.647 60.859 61.300 0.345 0.000 1.067 240 I CB 2.287 40.515 38.000 0.380 0.000 1.233 240 I HN 0.349 nan 8.210 nan 0.000 0.431 241 D N 5.544 126.259 120.400 0.525 0.000 2.329 241 D HA 0.200 4.840 4.640 -0.000 0.000 0.232 241 D C 0.829 177.371 176.300 0.405 0.000 1.088 241 D CA -0.207 54.056 54.000 0.438 0.000 0.835 241 D CB 0.852 41.819 40.800 0.278 0.000 1.078 241 D HN 0.606 nan 8.370 nan 0.000 0.495 242 H N 1.336 120.512 119.070 0.176 0.000 2.561 242 H HA -0.072 4.484 4.556 -0.000 0.000 0.278 242 H C 1.789 176.960 175.328 -0.262 0.000 1.014 242 H CA 0.543 56.584 56.048 -0.013 0.000 1.211 242 H CB 0.598 30.336 29.762 -0.040 0.000 1.365 242 H HN 0.317 nan 8.280 nan 0.000 0.594 243 S N 0.495 116.181 115.700 -0.023 0.000 2.562 243 S HA 0.025 4.494 4.470 -0.000 0.000 0.221 243 S C 1.659 176.170 174.600 -0.149 0.000 0.975 243 S CA 0.000 58.142 58.200 -0.096 0.000 0.918 243 S CB -0.200 62.975 63.200 -0.042 0.000 0.772 243 S HN 0.323 nan 8.310 nan 0.000 0.531 244 L N 0.597 121.692 121.223 -0.213 0.000 2.591 244 L HA 0.322 4.662 4.340 -0.000 0.000 0.228 244 L C 0.363 177.106 176.870 -0.212 0.000 1.133 244 L CA -0.183 54.463 54.840 -0.324 0.000 0.880 244 L CB -0.442 41.184 42.059 -0.721 0.000 1.033 244 L HN 0.589 nan 8.230 nan 0.000 0.450 245 Y N -2.390 117.757 120.300 -0.256 0.000 2.655 245 Y HA 0.668 5.218 4.550 -0.000 0.000 0.336 245 Y C -0.490 175.382 175.900 -0.047 0.000 1.154 245 Y CA -1.606 56.432 58.100 -0.104 0.000 1.055 245 Y CB 0.953 39.407 38.460 -0.011 0.000 1.295 245 Y HN -0.102 nan 8.280 nan 0.000 0.465 246 T N -0.708 113.883 114.554 0.062 0.000 2.907 246 T HA 0.792 5.142 4.350 -0.000 0.000 0.292 246 T C 0.287 175.066 174.700 0.132 0.000 1.043 246 T CA -0.211 61.875 62.100 -0.023 0.000 1.003 246 T CB 1.086 69.955 68.868 0.002 0.000 1.084 246 T HN 2.382 nan 8.240 nan 0.000 0.483 247 G N 1.735 110.578 108.800 0.070 0.000 2.584 247 G HA2 -0.012 3.947 3.960 -0.000 0.000 0.229 247 G HA3 -0.012 3.947 3.960 -0.000 0.000 0.229 247 G C -0.310 174.711 174.900 0.201 0.000 1.320 247 G CA -0.337 44.840 45.100 0.129 0.000 0.891 247 G HN 1.287 nan 8.290 nan 0.000 0.573 248 S N -0.532 115.272 115.700 0.172 0.000 2.565 248 S HA 0.681 5.151 4.470 -0.000 0.000 0.290 248 S C 0.339 174.927 174.600 -0.021 0.000 1.150 248 S CA -0.586 57.654 58.200 0.066 0.000 1.058 248 S CB 1.558 64.721 63.200 -0.061 0.000 1.032 248 S HN 0.651 nan 8.310 nan 0.000 0.510 249 L N 2.115 123.193 121.223 -0.242 0.000 2.290 249 L HA 0.364 4.704 4.340 -0.000 0.000 0.284 249 L C -1.133 175.364 176.870 -0.623 0.000 1.078 249 L CA -0.200 54.363 54.840 -0.462 0.000 0.815 249 L CB 0.518 42.210 42.059 -0.612 0.000 1.162 249 L HN 0.652 nan 8.230 nan 0.000 0.435 250 W N 2.913 123.796 121.300 -0.694 0.000 2.587 250 W HA 0.434 5.094 4.660 -0.000 0.000 0.324 250 W C -0.737 175.183 176.519 -0.997 0.000 1.040 250 W CA -0.247 56.544 57.345 -0.924 0.000 1.222 250 W CB 1.146 29.719 29.460 -1.477 0.000 1.381 250 W HN 0.216 nan 8.180 nan 0.000 0.483 251 Y N 1.673 121.804 120.300 -0.281 0.000 2.360 251 Y HA 0.515 5.065 4.550 -0.000 0.000 0.337 251 Y C 0.608 176.702 175.900 0.323 0.000 1.039 251 Y CA -0.722 57.378 58.100 -0.001 0.000 1.109 251 Y CB 2.020 40.450 38.460 -0.050 0.000 1.201 251 Y HN 0.147 nan 8.280 nan 0.000 0.458 252 T N 4.801 119.697 114.554 0.569 0.000 2.829 252 T HA 0.506 4.856 4.350 -0.000 0.000 0.280 252 T C -2.891 171.991 174.700 0.303 0.000 0.999 252 T CA -2.694 59.692 62.100 0.477 0.000 0.983 252 T CB 1.026 70.119 68.868 0.375 0.000 0.968 252 T HN 0.245 nan 8.240 nan 0.000 0.446 253 P HA 0.288 nan 4.420 nan 0.000 0.271 253 P C -0.488 176.916 177.300 0.174 0.000 1.216 253 P CA -0.241 62.961 63.100 0.171 0.000 0.776 253 P CB 0.270 32.051 31.700 0.135 0.000 0.881 254 I N 3.721 124.395 120.570 0.174 0.000 2.421 254 I HA 0.123 4.293 4.170 -0.000 0.000 0.291 254 I C 1.977 178.191 176.117 0.161 0.000 1.089 254 I CA -0.012 61.413 61.300 0.208 0.000 1.354 254 I CB 0.434 38.585 38.000 0.253 0.000 1.413 254 I HN 0.446 nan 8.210 nan 0.000 0.513 255 R N 5.943 126.549 120.500 0.177 0.000 2.120 255 R HA 0.000 4.340 4.340 -0.000 0.000 0.234 255 R C 0.665 177.033 176.300 0.114 0.000 1.123 255 R CA 1.184 57.371 56.100 0.144 0.000 0.975 255 R CB 0.274 30.676 30.300 0.170 0.000 0.866 255 R HN 0.635 nan 8.270 nan 0.000 0.446 256 R N 0.155 120.752 120.500 0.162 0.000 2.579 256 R HA 0.071 4.411 4.340 -0.000 0.000 0.260 256 R C -1.767 174.613 176.300 0.135 0.000 1.103 256 R CA -0.460 55.685 56.100 0.075 0.000 0.942 256 R CB 1.328 31.617 30.300 -0.019 0.000 1.251 256 R HN 0.052 nan 8.270 nan 0.000 0.450 257 E N 5.210 125.311 120.200 -0.164 0.000 1.893 257 E HA 0.114 4.464 4.350 -0.000 0.000 0.269 257 E C -0.146 176.313 176.600 -0.236 0.000 1.129 257 E CA 0.004 56.026 56.400 -0.631 0.000 0.904 257 E CB 0.315 29.288 29.700 -1.212 0.000 1.077 257 E HN 0.526 nan 8.360 nan 0.000 0.407 258 W N 2.185 123.384 121.300 -0.168 0.000 4.548 258 W HA 0.171 4.831 4.660 -0.000 0.000 0.165 258 W C -0.539 175.984 176.519 0.006 0.000 3.454 258 W CA -0.260 57.060 57.345 -0.041 0.000 1.250 258 W CB -0.328 29.097 29.460 -0.060 0.000 2.050 258 W HN 0.118 nan 8.180 nan 0.000 0.444 259 Y N 0.705 120.785 120.300 -0.366 0.000 2.408 259 Y HA 0.385 4.935 4.550 -0.000 0.000 0.324 259 Y C -0.229 175.593 175.900 -0.129 0.000 1.302 259 Y CA -0.494 57.387 58.100 -0.365 0.000 1.384 259 Y CB 0.255 38.319 38.460 -0.660 0.000 1.367 259 Y HN -0.163 nan 8.280 nan 0.000 0.525 260 Y N 1.101 121.588 120.300 0.312 0.000 2.636 260 Y HA 0.125 4.675 4.550 -0.000 0.000 0.341 260 Y C 0.318 176.360 175.900 0.236 0.000 1.169 260 Y CA -0.345 57.961 58.100 0.343 0.000 1.498 260 Y CB -0.087 38.604 38.460 0.386 0.000 1.362 260 Y HN 0.413 nan 8.280 nan 0.000 0.494 261 E N 3.250 123.644 120.200 0.324 0.000 2.259 261 E HA 0.514 4.864 4.350 -0.000 0.000 0.281 261 E C -0.886 175.864 176.600 0.249 0.000 1.027 261 E CA -0.656 55.902 56.400 0.264 0.000 0.838 261 E CB 0.913 30.842 29.700 0.382 0.000 1.066 261 E HN 0.421 nan 8.360 nan 0.000 0.401 262 V N 1.534 121.560 119.914 0.187 0.000 3.158 262 V HA 0.640 4.760 4.120 -0.000 0.000 0.311 262 V C -0.512 175.650 176.094 0.113 0.000 1.181 262 V CA -1.029 61.361 62.300 0.151 0.000 1.054 262 V CB 1.635 33.536 31.823 0.131 0.000 1.085 262 V HN 0.654 nan 8.190 nan 0.000 0.446 263 I N 1.642 122.260 120.570 0.079 0.000 2.418 263 I HA 0.486 4.656 4.170 -0.000 0.000 0.287 263 I C -0.769 175.354 176.117 0.010 0.000 1.008 263 I CA -0.416 60.924 61.300 0.067 0.000 1.104 263 I CB 1.830 39.879 38.000 0.083 0.000 1.264 263 I HN 0.495 nan 8.210 nan 0.000 0.438 264 I N 6.721 127.304 120.570 0.022 0.000 2.342 264 I HA 0.121 4.291 4.170 -0.000 0.000 0.291 264 I C 1.107 177.266 176.117 0.070 0.000 1.010 264 I CA -0.284 61.001 61.300 -0.025 0.000 1.308 264 I CB 1.596 39.564 38.000 -0.053 0.000 1.400 264 I HN 0.489 nan 8.210 nan 0.000 0.488 265 V N 2.794 122.722 119.914 0.022 0.000 3.643 265 V HA 0.415 4.535 4.120 -0.000 0.000 0.280 265 V C 0.479 176.604 176.094 0.052 0.000 1.351 265 V CA -0.002 62.338 62.300 0.066 0.000 1.073 265 V CB -0.191 31.641 31.823 0.014 0.000 0.863 265 V HN 0.884 nan 8.190 nan 0.000 0.436 266 R N -0.317 120.153 120.500 -0.050 0.000 2.644 266 R HA 0.633 4.973 4.340 -0.000 0.000 0.257 266 R C -2.519 173.598 176.300 -0.304 0.000 1.082 266 R CA -0.361 55.628 56.100 -0.185 0.000 0.927 266 R CB 2.484 32.456 30.300 -0.547 0.000 1.258 266 R HN 0.050 nan 8.270 nan 0.000 0.459 267 V N 2.909 122.590 119.914 -0.388 0.000 2.638 267 V HA 0.485 4.605 4.120 -0.000 0.000 0.306 267 V C -0.720 175.279 176.094 -0.158 0.000 1.052 267 V CA -0.726 61.364 62.300 -0.351 0.000 0.885 267 V CB 1.948 33.389 31.823 -0.636 0.000 0.999 267 V HN 0.769 nan 8.190 nan 0.000 0.424 268 E N 4.303 124.462 120.200 -0.068 0.000 2.266 268 E HA 0.602 4.952 4.350 -0.000 0.000 0.268 268 E C -1.442 175.152 176.600 -0.009 0.000 0.879 268 E CA -0.842 55.543 56.400 -0.024 0.000 0.762 268 E CB 2.654 32.374 29.700 0.033 0.000 1.199 268 E HN 0.379 nan 8.360 nan 0.000 0.422 269 I N 3.243 123.815 120.570 0.003 0.000 2.382 269 I HA 0.189 4.358 4.170 -0.000 0.000 0.285 269 I C -0.101 176.045 176.117 0.048 0.000 1.007 269 I CA -0.656 60.662 61.300 0.029 0.000 1.142 269 I CB 0.681 38.692 38.000 0.018 0.000 1.289 269 I HN 0.599 nan 8.210 nan 0.000 0.453 270 N N 5.158 123.903 118.700 0.075 0.000 2.727 270 N HA -0.211 4.529 4.740 -0.000 0.000 0.249 270 N C 1.202 176.742 175.510 0.049 0.000 1.048 270 N CA 1.363 54.457 53.050 0.074 0.000 0.714 270 N CB -0.738 37.797 38.487 0.080 0.000 0.959 270 N HN 1.108 nan 8.380 nan 0.000 0.544 271 G N -1.145 107.680 108.800 0.041 0.000 2.234 271 G HA2 -0.383 3.577 3.960 -0.000 0.000 0.260 271 G HA3 -0.383 3.577 3.960 -0.000 0.000 0.260 271 G C -0.045 174.860 174.900 0.008 0.000 0.987 271 G CA 0.669 45.787 45.100 0.029 0.000 0.625 271 G HN 0.725 nan 8.290 nan 0.000 0.532 272 Q N 1.104 120.908 119.800 0.006 0.000 2.294 272 Q HA 0.452 4.792 4.340 -0.000 0.000 0.257 272 Q C -0.431 175.555 176.000 -0.023 0.000 0.955 272 Q CA -0.611 55.187 55.803 -0.009 0.000 0.936 272 Q CB 0.625 29.361 28.738 -0.004 0.000 1.188 272 Q HN 0.217 nan 8.270 nan 0.000 0.420 273 D N 3.742 124.118 120.400 -0.040 0.000 2.450 273 D HA -0.086 4.554 4.640 -0.000 0.000 0.247 273 D C 0.631 176.920 176.300 -0.019 0.000 1.162 273 D CA 0.005 53.973 54.000 -0.053 0.000 0.879 273 D CB 0.906 41.663 40.800 -0.071 0.000 1.163 273 D HN 0.642 nan 8.370 nan 0.000 0.472 274 L N 4.252 125.477 121.223 0.003 0.000 2.362 274 L HA -0.026 4.314 4.340 -0.000 0.000 0.219 274 L C 1.627 178.532 176.870 0.059 0.000 1.134 274 L CA 1.179 56.044 54.840 0.042 0.000 0.807 274 L CB -0.750 41.362 42.059 0.087 0.000 0.927 274 L HN 0.779 nan 8.230 nan 0.000 0.447 275 K N -0.997 119.434 120.400 0.052 0.000 3.130 275 K HA -0.248 4.072 4.320 -0.000 0.000 0.282 275 K C 0.007 176.603 176.600 -0.007 0.000 1.145 275 K CA 0.716 57.012 56.287 0.015 0.000 0.831 275 K CB -0.970 31.523 32.500 -0.012 0.000 1.226 275 K HN 0.371 nan 8.250 nan 0.000 0.478 276 M N 0.594 120.197 119.600 0.004 0.000 2.359 276 M HA 0.115 4.595 4.480 -0.000 0.000 0.322 276 M C 0.377 176.498 176.300 -0.298 0.000 1.166 276 M CA -0.537 54.670 55.300 -0.155 0.000 1.067 276 M CB 0.626 33.097 32.600 -0.213 0.000 1.523 276 M HN 0.030 nan 8.290 nan 0.000 0.467 277 D N 1.469 121.704 120.400 -0.274 0.000 2.472 277 D HA -0.033 4.607 4.640 -0.000 0.000 0.248 277 D C 1.099 177.139 176.300 -0.432 0.000 1.174 277 D CA -0.107 53.743 54.000 -0.250 0.000 0.883 277 D CB 0.904 41.597 40.800 -0.178 0.000 1.149 277 D HN 0.878 nan 8.370 nan 0.000 0.488 278 c N 3.671 122.076 118.600 -0.325 0.000 2.413 278 c HA -0.049 4.521 4.570 -0.000 0.000 0.292 278 c C 2.085 176.056 174.090 -0.198 0.000 1.435 278 c CA 0.096 56.241 56.329 -0.307 0.000 1.791 278 c CB -0.849 41.660 42.510 -0.002 0.000 1.784 278 c HN 0.675 nan 8.230 nan 0.000 0.548 279 K N 0.715 121.023 120.400 -0.153 0.000 2.296 279 K HA -0.038 4.282 4.320 -0.000 0.000 0.200 279 K C 2.018 178.590 176.600 -0.046 0.000 1.048 279 K CA 0.847 57.118 56.287 -0.027 0.000 0.966 279 K CB -0.110 32.399 32.500 0.016 0.000 0.754 279 K HN 0.528 nan 8.250 nan 0.000 0.466 280 E N -0.202 119.872 120.200 -0.210 0.000 2.208 280 E HA -0.163 4.187 4.350 -0.000 0.000 0.193 280 E C 1.445 178.043 176.600 -0.003 0.000 0.988 280 E CA 1.003 57.314 56.400 -0.149 0.000 0.828 280 E CB -0.073 29.478 29.700 -0.249 0.000 0.763 280 E HN 0.548 nan 8.360 nan 0.000 0.478 281 Y N 0.613 120.935 120.300 0.038 0.000 2.509 281 Y HA 0.018 4.568 4.550 -0.000 0.000 0.293 281 Y C 1.463 177.383 175.900 0.033 0.000 1.133 281 Y CA 0.149 58.264 58.100 0.025 0.000 1.283 281 Y CB 0.242 38.702 38.460 -0.001 0.000 1.001 281 Y HN -0.003 nan 8.280 nan 0.000 0.555 282 N N -0.976 117.839 118.700 0.193 0.000 2.235 282 N HA -0.019 4.721 4.740 -0.000 0.000 0.231 282 N C -1.054 174.535 175.510 0.132 0.000 1.177 282 N CA -0.065 53.078 53.050 0.154 0.000 0.874 282 N CB 0.311 38.902 38.487 0.173 0.000 1.097 282 N HN 0.203 nan 8.380 nan 0.000 0.518 283 Y N 3.078 123.331 120.300 -0.079 0.000 2.425 283 Y HA 0.164 4.714 4.550 -0.000 0.000 0.347 283 Y C 0.548 176.315 175.900 -0.223 0.000 0.976 283 Y CA -1.054 56.865 58.100 -0.302 0.000 1.190 283 Y CB 0.517 38.765 38.460 -0.354 0.000 1.136 283 Y HN -0.016 nan 8.280 nan 0.000 0.517 284 D N 3.707 123.703 120.400 -0.673 0.000 2.369 284 D HA 0.112 4.752 4.640 -0.000 0.000 0.211 284 D C -0.647 175.689 176.300 0.061 0.000 1.077 284 D CA 0.023 53.759 54.000 -0.440 0.000 0.842 284 D CB 0.036 40.615 40.800 -0.369 0.000 0.947 284 D HN 0.610 nan 8.370 nan 0.000 0.509 285 K N -2.243 118.159 120.400 0.002 0.000 2.660 285 K HA 0.509 4.829 4.320 -0.000 0.000 0.285 285 K C -1.699 174.898 176.600 -0.004 0.000 0.997 285 K CA -0.788 55.550 56.287 0.084 0.000 0.861 285 K CB 0.891 33.448 32.500 0.096 0.000 1.469 285 K HN -0.188 nan 8.250 nan 0.000 0.395 286 S N 1.515 117.236 115.700 0.035 0.000 2.519 286 S HA 0.676 5.146 4.470 -0.000 0.000 0.309 286 S C -0.441 174.162 174.600 0.006 0.000 1.100 286 S CA -0.836 57.370 58.200 0.009 0.000 1.059 286 S CB 0.431 63.657 63.200 0.043 0.000 1.008 286 S HN 0.567 nan 8.310 nan 0.000 0.478 287 I N -0.638 119.912 120.570 -0.033 0.000 2.934 287 I HA 0.782 4.951 4.170 -0.000 0.000 0.306 287 I C -1.234 174.935 176.117 0.085 0.000 1.110 287 I CA -1.304 60.006 61.300 0.015 0.000 1.019 287 I CB 1.876 39.800 38.000 -0.127 0.000 1.227 287 I HN 0.232 nan 8.210 nan 0.000 0.434 288 V N 2.686 122.716 119.914 0.195 0.000 2.333 288 V HA 0.386 4.506 4.120 -0.000 0.000 0.274 288 V C -0.990 175.253 176.094 0.250 0.000 1.028 288 V CA 0.101 62.533 62.300 0.220 0.000 0.851 288 V CB 0.856 32.824 31.823 0.242 0.000 1.000 288 V HN 0.777 nan 8.190 nan 0.000 0.456 289 D N 2.991 123.490 120.400 0.165 0.000 2.473 289 D HA 0.246 4.886 4.640 -0.000 0.000 0.253 289 D C 1.005 177.365 176.300 0.100 0.000 1.233 289 D CA -0.135 53.946 54.000 0.135 0.000 0.908 289 D CB 2.002 42.854 40.800 0.086 0.000 1.170 289 D HN 0.431 nan 8.370 nan 0.000 0.558 290 S N 1.492 117.241 115.700 0.082 0.000 2.555 290 S HA 0.049 4.519 4.470 -0.000 0.000 0.230 290 S C 1.816 176.443 174.600 0.045 0.000 0.978 290 S CA 0.449 58.687 58.200 0.062 0.000 0.934 290 S CB 0.110 63.322 63.200 0.019 0.000 0.766 290 S HN 0.431 nan 8.310 nan 0.000 0.533 291 G N 0.490 109.304 108.800 0.022 0.000 2.920 291 G HA2 0.236 4.196 3.960 -0.000 0.000 0.208 291 G HA3 0.236 4.196 3.960 -0.000 0.000 0.208 291 G C 0.180 175.078 174.900 -0.003 0.000 1.159 291 G CA 0.092 45.184 45.100 -0.014 0.000 0.784 291 G HN 0.486 nan 8.290 nan 0.000 0.535 292 T N 0.233 114.801 114.554 0.023 0.000 2.797 292 T HA 0.382 4.732 4.350 -0.000 0.000 0.279 292 T C 1.274 175.996 174.700 0.037 0.000 0.991 292 T CA -0.387 61.722 62.100 0.015 0.000 0.979 292 T CB 2.001 70.872 68.868 0.005 0.000 0.943 292 T HN -0.035 nan 8.240 nan 0.000 0.444 293 T N 3.271 117.842 114.554 0.029 0.000 2.639 293 T HA -0.035 4.315 4.350 -0.000 0.000 0.261 293 T C 1.152 175.875 174.700 0.038 0.000 1.053 293 T CA 0.983 63.110 62.100 0.044 0.000 1.158 293 T CB -0.135 68.750 68.868 0.030 0.000 0.863 293 T HN 0.463 nan 8.240 nan 0.000 0.413 294 N N 1.374 120.079 118.700 0.007 0.000 2.381 294 N HA 0.325 5.065 4.740 -0.000 0.000 0.254 294 N C -0.606 174.897 175.510 -0.011 0.000 1.264 294 N CA -0.618 52.423 53.050 -0.014 0.000 0.942 294 N CB 0.190 38.645 38.487 -0.053 0.000 1.190 294 N HN 0.129 nan 8.380 nan 0.000 0.495 295 L N 0.884 122.091 121.223 -0.027 0.000 2.260 295 L HA 0.312 4.652 4.340 -0.000 0.000 0.289 295 L C -0.231 176.618 176.870 -0.034 0.000 1.057 295 L CA -0.023 54.806 54.840 -0.018 0.000 0.811 295 L CB 0.032 42.077 42.059 -0.023 0.000 1.184 295 L HN 0.328 nan 8.230 nan 0.000 0.429 296 R N 6.168 126.650 120.500 -0.030 0.000 2.393 296 R HA 0.668 5.008 4.340 -0.000 0.000 0.310 296 R C -1.255 175.037 176.300 -0.013 0.000 0.968 296 R CA -0.761 55.313 56.100 -0.044 0.000 0.867 296 R CB 1.421 31.678 30.300 -0.071 0.000 1.124 296 R HN 0.628 nan 8.270 nan 0.000 0.450 297 L N 3.791 125.031 121.223 0.028 0.000 2.362 297 L HA 0.489 4.829 4.340 -0.000 0.000 0.271 297 L C -2.327 174.592 176.870 0.082 0.000 1.002 297 L CA -2.743 52.150 54.840 0.087 0.000 0.818 297 L CB 2.207 44.379 42.059 0.188 0.000 1.298 297 L HN 0.254 nan 8.230 nan 0.000 0.420 298 P HA -0.042 nan 4.420 nan 0.000 0.264 298 P C 0.363 177.742 177.300 0.133 0.000 1.183 298 P CA 0.077 63.219 63.100 0.070 0.000 0.763 298 P CB 0.641 32.405 31.700 0.107 0.000 0.807 299 K N 4.273 124.734 120.400 0.101 0.000 2.066 299 K HA -0.322 3.998 4.320 -0.000 0.000 0.221 299 K C 1.748 178.462 176.600 0.189 0.000 1.056 299 K CA 2.306 58.677 56.287 0.141 0.000 0.950 299 K CB -0.197 32.361 32.500 0.097 0.000 0.726 299 K HN 0.277 nan 8.250 nan 0.000 0.456 300 K N -0.010 120.474 120.400 0.140 0.000 2.148 300 K HA -0.095 4.225 4.320 -0.000 0.000 0.204 300 K C 1.826 178.494 176.600 0.113 0.000 1.050 300 K CA 1.307 57.655 56.287 0.103 0.000 0.942 300 K CB 0.180 32.713 32.500 0.054 0.000 0.724 300 K HN 0.087 nan 8.250 nan 0.000 0.446 301 V N 0.839 120.846 119.914 0.155 0.000 2.488 301 V HA -0.171 3.949 4.120 -0.000 0.000 0.246 301 V C 1.917 178.107 176.094 0.161 0.000 1.046 301 V CA 1.393 63.800 62.300 0.177 0.000 1.053 301 V CB -0.556 31.414 31.823 0.245 0.000 0.679 301 V HN 0.311 nan 8.190 nan 0.000 0.458 302 F N 1.715 121.701 119.950 0.059 0.000 2.134 302 F HA -0.168 4.359 4.527 -0.000 0.000 0.299 302 F C 2.325 178.157 175.800 0.054 0.000 1.097 302 F CA 2.014 60.047 58.000 0.055 0.000 1.264 302 F CB -0.180 38.852 39.000 0.054 0.000 1.001 302 F HN 0.222 nan 8.300 nan 0.000 0.479 303 E N 0.197 120.419 120.200 0.036 0.000 2.106 303 E HA -0.152 4.198 4.350 -0.000 0.000 0.192 303 E C 2.300 178.816 176.600 -0.140 0.000 0.984 303 E CA 0.972 57.323 56.400 -0.082 0.000 0.806 303 E CB -0.391 29.341 29.700 0.054 0.000 0.750 303 E HN 0.506 nan 8.360 nan 0.000 0.458 304 A N 1.242 124.020 122.820 -0.069 0.000 1.970 304 A HA 0.115 4.435 4.320 -0.000 0.000 0.216 304 A C 2.308 179.832 177.584 -0.099 0.000 1.170 304 A CA 1.147 53.145 52.037 -0.064 0.000 0.645 304 A CB -0.252 18.745 19.000 -0.004 0.000 0.816 304 A HN 0.260 nan 8.150 nan 0.000 0.447 305 A N -0.495 122.253 122.820 -0.119 0.000 1.929 305 A HA 0.103 4.422 4.320 -0.000 0.000 0.216 305 A C 2.113 179.583 177.584 -0.190 0.000 1.176 305 A CA 1.506 53.470 52.037 -0.120 0.000 0.628 305 A CB -0.661 18.288 19.000 -0.085 0.000 0.816 305 A HN 0.322 nan 8.150 nan 0.000 0.444 306 V N 0.266 119.970 119.914 -0.350 0.000 2.427 306 V HA -0.233 3.887 4.120 -0.000 0.000 0.248 306 V C 2.353 178.175 176.094 -0.454 0.000 1.051 306 V CA 2.188 64.224 62.300 -0.439 0.000 1.048 306 V CB -0.646 30.802 31.823 -0.625 0.000 0.666 306 V HN 0.524 nan 8.190 nan 0.000 0.456 307 K N -0.005 120.200 120.400 -0.325 0.000 2.097 307 K HA -0.143 4.177 4.320 -0.000 0.000 0.205 307 K C 2.503 178.978 176.600 -0.208 0.000 1.050 307 K CA 1.607 57.735 56.287 -0.265 0.000 0.938 307 K CB -0.315 32.081 32.500 -0.172 0.000 0.718 307 K HN 0.395 nan 8.250 nan 0.000 0.442 308 S N 0.956 116.563 115.700 -0.155 0.000 2.371 308 S HA -0.023 4.447 4.470 -0.000 0.000 0.224 308 S C 1.903 176.461 174.600 -0.070 0.000 1.029 308 S CA 0.659 58.804 58.200 -0.091 0.000 0.978 308 S CB -0.105 63.061 63.200 -0.056 0.000 0.833 308 S HN 0.179 nan 8.310 nan 0.000 0.466 309 I N 0.993 121.514 120.570 -0.083 0.000 2.394 309 I HA -0.128 4.042 4.170 -0.000 0.000 0.251 309 I C 2.446 178.554 176.117 -0.014 0.000 1.136 309 I CA 1.047 62.370 61.300 0.038 0.000 1.425 309 I CB -0.222 37.875 38.000 0.163 0.000 1.079 309 I HN 0.257 nan 8.210 nan 0.000 0.425 310 K N 0.927 121.138 120.400 -0.315 0.000 2.097 310 K HA -0.062 4.258 4.320 -0.000 0.000 0.205 310 K C 2.264 178.804 176.600 -0.099 0.000 1.050 310 K CA 1.317 57.405 56.287 -0.332 0.000 0.938 310 K CB -0.151 31.989 32.500 -0.600 0.000 0.718 310 K HN 0.277 nan 8.250 nan 0.000 0.442 311 A N 1.301 124.059 122.820 -0.103 0.000 1.929 311 A HA -0.032 4.288 4.320 -0.000 0.000 0.216 311 A C 2.288 179.861 177.584 -0.018 0.000 1.176 311 A CA 1.609 53.612 52.037 -0.056 0.000 0.628 311 A CB -0.456 18.508 19.000 -0.060 0.000 0.816 311 A HN 0.305 nan 8.150 nan 0.000 0.444 312 A N 0.046 122.870 122.820 0.006 0.000 2.014 312 A HA 0.046 4.366 4.320 -0.000 0.000 0.218 312 A C 2.134 179.727 177.584 0.016 0.000 1.163 312 A CA 1.778 53.833 52.037 0.029 0.000 0.652 312 A CB -0.515 18.528 19.000 0.073 0.000 0.808 312 A HN 0.959 nan 8.150 nan 0.000 0.449 313 S N -0.247 115.465 115.700 0.021 0.000 2.572 313 S HA 0.060 4.530 4.470 -0.000 0.000 0.228 313 S C 1.404 176.009 174.600 0.008 0.000 0.963 313 S CA 0.632 58.800 58.200 -0.054 0.000 0.939 313 S CB -0.459 62.651 63.200 -0.151 0.000 0.804 313 S HN 0.748 nan 8.310 nan 0.000 0.480 314 S N 2.036 117.741 115.700 0.009 0.000 2.488 314 S HA -0.178 4.292 4.470 -0.000 0.000 0.246 314 S C 1.820 176.398 174.600 -0.038 0.000 0.992 314 S CA 1.437 59.635 58.200 -0.004 0.000 0.963 314 S CB -1.578 61.611 63.200 -0.018 0.000 0.754 314 S HN 0.791 nan 8.310 nan 0.000 0.519 315 T N -1.400 113.124 114.554 -0.051 0.000 3.113 315 T HA 0.157 4.507 4.350 -0.000 0.000 0.263 315 T C 0.334 174.977 174.700 -0.095 0.000 1.143 315 T CA 0.332 62.394 62.100 -0.063 0.000 1.090 315 T CB -0.327 68.508 68.868 -0.055 0.000 0.922 315 T HN 0.580 nan 8.240 nan 0.000 0.521 316 E N 0.574 120.690 120.200 -0.140 0.000 2.263 316 E HA 0.379 4.729 4.350 -0.000 0.000 0.268 316 E C -1.035 175.255 176.600 -0.515 0.000 0.884 316 E CA -0.960 55.251 56.400 -0.314 0.000 0.766 316 E CB 1.430 30.951 29.700 -0.299 0.000 1.196 316 E HN -0.005 nan 8.360 nan 0.000 0.416 317 K N 2.674 122.768 120.400 -0.510 0.000 2.183 317 K HA 0.454 4.774 4.320 -0.000 0.000 0.274 317 K C -0.803 175.453 176.600 -0.573 0.000 1.009 317 K CA -0.312 55.759 56.287 -0.359 0.000 0.888 317 K CB 0.587 33.003 32.500 -0.141 0.000 1.078 317 K HN 0.342 nan 8.250 nan 0.000 0.459 318 F N 3.374 123.423 119.950 0.165 0.000 2.508 318 F HA 0.339 4.866 4.527 -0.000 0.000 0.325 318 F C -1.537 174.375 175.800 0.186 0.000 1.090 318 F CA -2.240 55.782 58.000 0.036 0.000 0.945 318 F CB 1.214 40.063 39.000 -0.252 0.000 1.156 318 F HN 0.351 nan 8.300 nan 0.000 0.463 319 P HA -0.007 nan 4.420 nan 0.000 0.266 319 P C 0.019 177.523 177.300 0.340 0.000 1.195 319 P CA 0.016 63.256 63.100 0.234 0.000 0.768 319 P CB 1.034 32.819 31.700 0.142 0.000 0.838 320 D N 2.594 123.182 120.400 0.312 0.000 2.228 320 D HA -0.143 4.497 4.640 -0.000 0.000 0.203 320 D C 2.079 178.554 176.300 0.292 0.000 0.988 320 D CA 1.838 56.046 54.000 0.346 0.000 0.864 320 D CB -0.645 40.290 40.800 0.226 0.000 0.928 320 D HN 0.642 nan 8.370 nan 0.000 0.469 321 G N 0.249 109.180 108.800 0.218 0.000 2.448 321 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.219 321 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.219 321 G C 1.387 176.390 174.900 0.173 0.000 1.127 321 G CA 0.212 45.415 45.100 0.173 0.000 0.766 321 G HN 0.274 nan 8.290 nan 0.000 0.552 322 F N 0.235 120.185 119.950 0.001 0.000 2.163 322 F HA 0.067 4.594 4.527 -0.000 0.000 0.297 322 F C 2.096 177.785 175.800 -0.185 0.000 1.094 322 F CA 0.816 58.717 58.000 -0.164 0.000 1.290 322 F CB -0.274 38.497 39.000 -0.381 0.000 1.017 322 F HN 0.204 nan 8.300 nan 0.000 0.483 323 W N 0.496 121.726 121.300 -0.117 0.000 2.699 323 W HA 0.058 4.718 4.660 0.000 0.000 0.249 323 W C 1.606 178.191 176.519 0.109 0.000 1.280 323 W CA 0.309 57.493 57.345 -0.268 0.000 1.345 323 W CB -0.341 29.047 29.460 -0.120 0.000 1.128 323 W HN -0.013 nan 8.180 nan 0.000 0.642 324 L N 0.302 121.694 121.223 0.282 0.000 2.592 324 L HA 0.277 4.617 4.340 -0.000 0.000 0.227 324 L C 1.917 178.895 176.870 0.180 0.000 1.127 324 L CA 0.570 55.568 54.840 0.264 0.000 0.884 324 L CB -0.811 41.363 42.059 0.192 0.000 1.065 324 L HN 0.212 nan 8.230 nan 0.000 0.457 325 G N 0.605 109.489 108.800 0.140 0.000 2.166 325 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.260 325 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.260 325 G C 0.692 175.630 174.900 0.064 0.000 0.986 325 G CA 0.752 45.903 45.100 0.085 0.000 0.683 325 G HN 0.540 nan 8.290 nan 0.000 0.527 326 E N -0.609 119.636 120.200 0.075 0.000 2.415 326 E HA 0.124 4.474 4.350 -0.000 0.000 0.197 326 E C 1.134 177.781 176.600 0.077 0.000 1.007 326 E CA 0.727 57.169 56.400 0.070 0.000 0.890 326 E CB 0.234 29.977 29.700 0.072 0.000 0.891 326 E HN 0.846 nan 8.360 nan 0.000 0.496 327 Q N 1.170 121.031 119.800 0.101 0.000 2.331 327 Q HA 0.407 4.747 4.340 -0.000 0.000 0.272 327 Q C -0.758 175.338 176.000 0.160 0.000 1.062 327 Q CA -1.219 54.649 55.803 0.109 0.000 0.806 327 Q CB 1.434 30.232 28.738 0.100 0.000 1.312 327 Q HN -0.037 nan 8.270 nan 0.000 0.431 328 L N 0.368 121.657 121.223 0.109 0.000 2.453 328 L HA 0.700 5.040 4.340 -0.000 0.000 0.261 328 L C -0.588 176.293 176.870 0.018 0.000 1.179 328 L CA -0.471 54.434 54.840 0.108 0.000 0.813 328 L CB 0.631 42.719 42.059 0.048 0.000 1.110 328 L HN 0.466 nan 8.230 nan 0.000 0.466 329 V N 0.409 120.281 119.914 -0.069 0.000 2.604 329 V HA 0.553 4.672 4.120 -0.000 0.000 0.305 329 V C -0.324 175.523 176.094 -0.411 0.000 1.043 329 V CA -0.338 61.735 62.300 -0.379 0.000 0.888 329 V CB 1.608 32.959 31.823 -0.787 0.000 0.995 329 V HN 1.070 nan 8.190 nan 0.000 0.429 330 c N 3.913 122.211 118.600 -0.504 0.000 2.561 330 c HA 0.719 5.289 4.570 -0.000 0.000 0.319 330 c C -0.797 173.008 174.090 -0.476 0.000 1.198 330 c CA -0.872 55.260 56.329 -0.329 0.000 1.665 330 c CB 1.587 44.000 42.510 -0.161 0.000 2.258 330 c HN 0.864 nan 8.230 nan 0.000 0.493 331 W N 1.216 122.535 121.300 0.032 0.000 2.936 331 W HA 0.389 5.049 4.660 0.000 0.000 0.338 331 W C -0.194 176.332 176.519 0.011 0.000 1.121 331 W CA -0.454 56.902 57.345 0.018 0.000 1.209 331 W CB 1.213 30.678 29.460 0.008 0.000 1.420 331 W HN 0.738 nan 8.180 nan 0.000 0.516 332 Q N 1.885 121.820 119.800 0.226 0.000 2.304 332 Q HA 0.235 4.575 4.340 -0.000 0.000 0.301 332 Q C 0.493 176.573 176.000 0.134 0.000 1.063 332 Q CA 0.264 56.145 55.803 0.130 0.000 0.947 332 Q CB 0.826 29.623 28.738 0.098 0.000 1.201 332 Q HN 0.478 nan 8.270 nan 0.000 0.389 333 A N 3.484 126.359 122.820 0.091 0.000 2.592 333 A HA 0.207 4.527 4.320 -0.000 0.000 0.250 333 A C 1.297 178.929 177.584 0.081 0.000 1.017 333 A CA 0.949 53.033 52.037 0.079 0.000 0.794 333 A CB -1.042 17.984 19.000 0.043 0.000 0.917 333 A HN 1.501 nan 8.150 nan 0.000 0.515 334 G N 1.802 110.663 108.800 0.101 0.000 2.184 334 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.264 334 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.264 334 G C 0.878 175.819 174.900 0.069 0.000 0.975 334 G CA 1.337 46.494 45.100 0.096 0.000 0.642 334 G HN 2.213 nan 8.290 nan 0.000 0.536 335 T N -1.508 113.075 114.554 0.048 0.000 3.105 335 T HA 0.395 4.745 4.350 -0.000 0.000 0.253 335 T C 0.919 175.464 174.700 -0.257 0.000 1.047 335 T CA 0.873 62.956 62.100 -0.029 0.000 0.944 335 T CB 0.216 69.105 68.868 0.035 0.000 1.016 335 T HN 0.395 nan 8.240 nan 0.000 0.544 336 T N 6.006 120.334 114.554 -0.376 0.000 2.800 336 T HA 0.114 4.464 4.350 -0.000 0.000 0.283 336 T C -2.060 171.964 174.700 -1.128 0.000 0.999 336 T CA -0.463 60.995 62.100 -1.070 0.000 1.176 336 T CB 0.532 68.635 68.868 -1.276 0.000 0.973 336 T HN 0.275 nan 8.240 nan 0.000 0.519 337 P HA 0.107 nan 4.420 nan 0.000 0.220 337 P C 0.291 177.414 177.300 -0.296 0.000 1.806 337 P CA -0.369 62.398 63.100 -0.555 0.000 0.976 337 P CB -0.318 31.128 31.700 -0.424 0.000 1.952 338 W N 2.189 123.408 121.300 -0.135 0.000 2.308 338 W HA -0.286 4.374 4.660 -0.000 0.000 0.301 338 W C 2.117 178.690 176.519 0.090 0.000 1.220 338 W CA 1.549 58.877 57.345 -0.028 0.000 1.240 338 W CB -1.520 27.906 29.460 -0.058 0.000 1.142 338 W HN 0.297 nan 8.180 nan 0.000 0.521 339 N N 1.682 120.531 118.700 0.248 0.000 2.443 339 N HA -0.188 4.552 4.740 -0.000 0.000 0.184 339 N C 1.346 176.914 175.510 0.096 0.000 1.037 339 N CA 1.949 55.086 53.050 0.145 0.000 0.896 339 N CB -0.985 37.521 38.487 0.033 0.000 0.959 339 N HN 0.432 nan 8.380 nan 0.000 0.442 340 I N -4.562 116.041 120.570 0.055 0.000 3.419 340 I HA 0.277 4.447 4.170 -0.000 0.000 0.286 340 I C -0.441 175.630 176.117 -0.076 0.000 1.268 340 I CA -0.249 61.019 61.300 -0.054 0.000 1.414 340 I CB -0.222 37.680 38.000 -0.163 0.000 1.074 340 I HN -0.171 nan 8.210 nan 0.000 0.457 341 F N 4.164 124.209 119.950 0.158 0.000 2.394 341 F HA 0.512 5.039 4.527 -0.000 0.000 0.340 341 F C -1.971 173.984 175.800 0.258 0.000 1.105 341 F CA -2.630 55.524 58.000 0.256 0.000 1.124 341 F CB 0.590 39.745 39.000 0.259 0.000 1.145 341 F HN -0.126 nan 8.300 nan 0.000 0.505 342 P HA 0.194 nan 4.420 nan 0.000 0.276 342 P C -0.795 176.744 177.300 0.398 0.000 1.244 342 P CA -0.271 63.031 63.100 0.337 0.000 0.801 342 P CB 1.626 33.477 31.700 0.252 0.000 1.006 343 V N 0.185 120.259 119.914 0.267 0.000 2.785 343 V HA 0.488 4.608 4.120 -0.000 0.000 0.300 343 V C 0.140 176.359 176.094 0.210 0.000 1.062 343 V CA -0.576 61.875 62.300 0.251 0.000 1.029 343 V CB 0.417 32.334 31.823 0.155 0.000 1.024 343 V HN 0.311 nan 8.190 nan 0.000 0.477 344 I N 2.697 123.386 120.570 0.198 0.000 2.406 344 I HA 0.478 4.648 4.170 -0.000 0.000 0.290 344 I C -0.111 176.028 176.117 0.036 0.000 0.999 344 I CA -0.174 61.181 61.300 0.091 0.000 1.124 344 I CB 2.030 40.059 38.000 0.049 0.000 1.289 344 I HN 0.706 nan 8.210 nan 0.000 0.441 345 S N 7.033 122.722 115.700 -0.019 0.000 2.478 345 S HA 0.631 5.101 4.470 -0.000 0.000 0.312 345 S C -0.480 174.038 174.600 -0.137 0.000 1.094 345 S CA -0.616 57.525 58.200 -0.099 0.000 1.081 345 S CB 1.383 64.519 63.200 -0.107 0.000 1.007 345 S HN 0.353 nan 8.310 nan 0.000 0.475 346 L N 3.670 124.742 121.223 -0.251 0.000 2.305 346 L HA 0.486 4.826 4.340 -0.000 0.000 0.284 346 L C -1.281 175.354 176.870 -0.392 0.000 1.013 346 L CA -0.782 53.891 54.840 -0.279 0.000 0.819 346 L CB 0.707 42.575 42.059 -0.319 0.000 1.227 346 L HN 0.608 nan 8.230 nan 0.000 0.417 347 Y N 3.949 123.993 120.300 -0.426 0.000 2.313 347 Y HA 0.469 5.019 4.550 -0.000 0.000 0.332 347 Y C 0.105 175.710 175.900 -0.491 0.000 1.071 347 Y CA -0.226 57.593 58.100 -0.467 0.000 1.169 347 Y CB 1.097 39.328 38.460 -0.383 0.000 1.192 347 Y HN 0.371 nan 8.280 nan 0.000 0.487 348 L N 4.327 125.170 121.223 -0.633 0.000 2.334 348 L HA 0.468 4.808 4.340 -0.000 0.000 0.276 348 L C 0.030 176.655 176.870 -0.409 0.000 1.014 348 L CA -1.019 53.449 54.840 -0.620 0.000 0.815 348 L CB 1.742 43.202 42.059 -0.998 0.000 1.268 348 L HN 0.609 nan 8.230 nan 0.000 0.428 349 M N 1.727 121.247 119.600 -0.133 0.000 2.260 349 M HA 0.176 4.656 4.480 -0.000 0.000 0.348 349 M C 0.491 176.883 176.300 0.155 0.000 1.342 349 M CA 0.367 55.684 55.300 0.029 0.000 1.040 349 M CB 0.611 33.249 32.600 0.064 0.000 1.810 349 M HN 0.726 nan 8.290 nan 0.000 0.453 350 G N 3.301 112.255 108.800 0.257 0.000 2.537 350 G HA2 0.235 4.195 3.960 -0.000 0.000 0.297 350 G HA3 0.235 4.195 3.960 -0.000 0.000 0.297 350 G C -0.003 175.068 174.900 0.285 0.000 1.310 350 G CA -0.431 44.922 45.100 0.421 0.000 1.027 350 G HN 0.890 nan 8.290 nan 0.000 0.505 351 E N -1.537 118.822 120.200 0.265 0.000 2.442 351 E HA 0.057 4.407 4.350 -0.000 0.000 0.195 351 E C 0.220 176.894 176.600 0.124 0.000 1.030 351 E CA 0.051 56.550 56.400 0.164 0.000 0.869 351 E CB 0.569 30.339 29.700 0.117 0.000 0.857 351 E HN 0.066 nan 8.360 nan 0.000 0.505 352 V N 2.217 122.219 119.914 0.148 0.000 2.439 352 V HA 0.066 4.186 4.120 -0.000 0.000 0.282 352 V C 0.372 176.533 176.094 0.112 0.000 1.039 352 V CA -0.511 61.858 62.300 0.114 0.000 0.913 352 V CB 1.508 33.403 31.823 0.119 0.000 0.983 352 V HN 0.064 nan 8.190 nan 0.000 0.460 353 T N 5.919 120.523 114.554 0.083 0.000 2.867 353 T HA -0.052 4.298 4.350 -0.000 0.000 0.290 353 T C 1.042 175.790 174.700 0.081 0.000 1.025 353 T CA 0.661 62.805 62.100 0.073 0.000 1.146 353 T CB -0.340 68.560 68.868 0.054 0.000 1.024 353 T HN 0.879 nan 8.240 nan 0.000 0.519 354 N N 0.775 119.523 118.700 0.080 0.000 2.753 354 N HA -0.175 4.565 4.740 -0.000 0.000 0.251 354 N C -0.075 175.499 175.510 0.107 0.000 1.097 354 N CA 0.976 54.075 53.050 0.080 0.000 0.786 354 N CB -0.692 37.834 38.487 0.064 0.000 1.137 354 N HN 0.800 nan 8.380 nan 0.000 0.566 355 Q N 0.542 120.423 119.800 0.136 0.000 2.312 355 Q HA 0.553 4.893 4.340 -0.000 0.000 0.263 355 Q C -0.459 175.674 176.000 0.222 0.000 0.995 355 Q CA -0.470 55.442 55.803 0.182 0.000 0.853 355 Q CB 1.381 30.241 28.738 0.203 0.000 1.300 355 Q HN 0.329 nan 8.270 nan 0.000 0.448 356 S N 2.275 118.126 115.700 0.253 0.000 2.667 356 S HA 0.856 5.325 4.470 -0.000 0.000 0.292 356 S C -0.915 173.877 174.600 0.321 0.000 1.126 356 S CA -0.738 57.608 58.200 0.243 0.000 0.881 356 S CB 1.231 64.536 63.200 0.175 0.000 1.132 356 S HN 0.564 nan 8.310 nan 0.000 0.492 357 F N -1.071 118.897 119.950 0.031 0.000 2.650 357 F HA 0.888 5.415 4.527 -0.000 0.000 0.320 357 F C -0.714 174.872 175.800 -0.357 0.000 1.091 357 F CA -1.263 56.608 58.000 -0.215 0.000 0.962 357 F CB 1.420 40.066 39.000 -0.591 0.000 1.363 357 F HN 0.965 nan 8.300 nan 0.000 0.482 358 R N 2.077 122.344 120.500 -0.388 0.000 2.744 358 R HA 0.836 5.176 4.340 -0.000 0.000 0.279 358 R C -1.615 174.423 176.300 -0.437 0.000 0.977 358 R CA -0.954 54.685 56.100 -0.769 0.000 0.906 358 R CB 2.477 31.923 30.300 -1.423 0.000 1.197 358 R HN 1.003 nan 8.270 nan 0.000 0.463 359 I N -0.703 119.559 120.570 -0.513 0.000 2.433 359 I HA 0.511 4.680 4.170 -0.000 0.000 0.292 359 I C -1.042 174.961 176.117 -0.189 0.000 1.001 359 I CA -0.729 60.326 61.300 -0.408 0.000 1.119 359 I CB 2.524 39.957 38.000 -0.944 0.000 1.289 359 I HN 0.502 nan 8.210 nan 0.000 0.438 360 T N 7.116 121.714 114.554 0.073 0.000 2.779 360 T HA 0.630 4.980 4.350 -0.000 0.000 0.280 360 T C -0.176 174.660 174.700 0.226 0.000 0.987 360 T CA -0.267 61.890 62.100 0.095 0.000 0.966 360 T CB 1.379 70.267 68.868 0.034 0.000 0.933 360 T HN 0.425 nan 8.240 nan 0.000 0.442 361 I N 3.333 124.019 120.570 0.193 0.000 2.460 361 I HA 0.463 4.633 4.170 -0.000 0.000 0.298 361 I C -0.233 175.989 176.117 0.176 0.000 0.989 361 I CA -0.879 60.536 61.300 0.191 0.000 1.173 361 I CB 1.382 39.534 38.000 0.253 0.000 1.338 361 I HN 0.334 nan 8.210 nan 0.000 0.456 362 L N 6.517 127.787 121.223 0.078 0.000 2.358 362 L HA 0.444 4.784 4.340 -0.000 0.000 0.268 362 L C -1.422 175.322 176.870 -0.210 0.000 1.032 362 L CA -1.573 53.275 54.840 0.012 0.000 0.805 362 L CB 1.066 43.091 42.059 -0.056 0.000 1.253 362 L HN 0.385 nan 8.230 nan 0.000 0.452 363 P HA -0.148 nan 4.420 nan 0.000 0.225 363 P C 0.804 177.781 177.300 -0.538 0.000 1.148 363 P CA 1.003 63.510 63.100 -0.987 0.000 0.779 363 P CB 0.321 31.774 31.700 -0.413 0.000 0.780 364 Q N -0.598 118.899 119.800 -0.505 0.000 2.437 364 Q HA -0.126 4.214 4.340 -0.000 0.000 0.210 364 Q C 2.083 177.935 176.000 -0.246 0.000 0.972 364 Q CA 1.326 56.767 55.803 -0.603 0.000 0.903 364 Q CB -0.322 27.973 28.738 -0.738 0.000 0.967 364 Q HN 0.297 nan 8.270 nan 0.000 0.486 365 Q N -1.909 117.778 119.800 -0.189 0.000 2.287 365 Q HA 0.001 4.341 4.340 -0.000 0.000 0.201 365 Q C 1.088 177.110 176.000 0.036 0.000 0.946 365 Q CA 0.775 56.554 55.803 -0.040 0.000 0.868 365 Q CB 0.091 28.839 28.738 0.017 0.000 0.967 365 Q HN 0.646 nan 8.270 nan 0.000 0.516 366 Y N -1.260 119.057 120.300 0.029 0.000 2.490 366 Y HA 0.392 4.942 4.550 -0.000 0.000 0.281 366 Y C -0.203 175.699 175.900 0.004 0.000 1.174 366 Y CA -0.227 57.868 58.100 -0.008 0.000 1.295 366 Y CB -0.087 38.355 38.460 -0.030 0.000 1.062 366 Y HN -0.168 nan 8.280 nan 0.000 0.522 367 L N 3.048 124.269 121.223 -0.003 0.000 2.277 367 L HA 0.433 4.773 4.340 -0.000 0.000 0.284 367 L C -0.022 177.002 176.870 0.257 0.000 1.028 367 L CA -0.655 54.251 54.840 0.110 0.000 0.835 367 L CB 1.325 43.301 42.059 -0.138 0.000 1.215 367 L HN 0.096 nan 8.230 nan 0.000 0.425 368 R N 5.187 125.847 120.500 0.267 0.000 2.216 368 R HA 0.321 4.661 4.340 -0.000 0.000 0.332 368 R C -2.401 174.068 176.300 0.280 0.000 1.056 368 R CA -1.495 54.747 56.100 0.237 0.000 0.901 368 R CB 0.940 31.320 30.300 0.134 0.000 1.039 368 R HN 0.223 nan 8.270 nan 0.000 0.456 369 P HA -0.062 nan 4.420 nan 0.000 0.263 369 P C -1.187 176.100 177.300 -0.020 0.000 1.195 369 P CA -0.024 63.092 63.100 0.027 0.000 0.762 369 P CB 0.840 32.576 31.700 0.059 0.000 0.799 370 V N 0.264 120.125 119.914 -0.088 0.000 2.841 370 V HA 0.562 4.682 4.120 -0.000 0.000 0.310 370 V C -0.381 175.675 176.094 -0.064 0.000 1.090 370 V CA -1.419 60.855 62.300 -0.043 0.000 0.930 370 V CB 2.127 33.947 31.823 -0.004 0.000 1.014 370 V HN 0.200 nan 8.190 nan 0.000 0.425 371 E N 2.463 122.642 120.200 -0.034 0.000 2.366 371 E HA 0.191 4.541 4.350 -0.000 0.000 0.266 371 E C -0.203 176.378 176.600 -0.031 0.000 1.015 371 E CA 0.318 56.701 56.400 -0.029 0.000 0.906 371 E CB 0.755 30.447 29.700 -0.014 0.000 0.979 371 E HN 0.940 nan 8.360 nan 0.000 0.443 372 D N 2.712 123.090 120.400 -0.037 0.000 2.488 372 D HA -0.077 4.563 4.640 -0.000 0.000 0.238 372 D C 0.707 176.994 176.300 -0.023 0.000 1.138 372 D CA 0.034 54.014 54.000 -0.034 0.000 0.873 372 D CB 0.930 41.708 40.800 -0.036 0.000 1.183 372 D HN 0.293 nan 8.370 nan 0.000 0.458 373 V N 3.201 123.104 119.914 -0.019 0.000 3.099 373 V HA -0.169 3.951 4.120 -0.000 0.000 0.269 373 V C 1.733 177.819 176.094 -0.013 0.000 1.150 373 V CA 2.003 64.295 62.300 -0.014 0.000 1.165 373 V CB -1.015 30.802 31.823 -0.010 0.000 0.756 373 V HN 0.694 nan 8.190 nan 0.000 0.527 374 A N -1.986 120.824 122.820 -0.016 0.000 2.431 374 A HA 0.278 4.598 4.320 -0.000 0.000 0.239 374 A C 1.393 178.969 177.584 -0.013 0.000 1.230 374 A CA 0.833 52.861 52.037 -0.014 0.000 0.928 374 A CB 0.145 19.135 19.000 -0.016 0.000 1.006 374 A HN 0.431 nan 8.150 nan 0.000 0.520 375 T N 0.640 115.186 114.554 -0.014 0.000 7.366 375 T HA -0.251 4.099 4.350 -0.000 0.000 0.298 375 T C 0.946 175.639 174.700 -0.011 0.000 2.046 375 T CA 1.096 63.189 62.100 -0.012 0.000 3.126 375 T CB -2.534 66.328 68.868 -0.010 0.000 2.130 375 T HN 1.416 nan 8.240 nan 0.000 1.215 376 S N 0.894 116.587 115.700 -0.013 0.000 2.687 376 S HA 0.037 4.507 4.470 -0.000 0.000 0.248 376 S C 1.102 175.698 174.600 -0.008 0.000 1.390 376 S CA 0.055 58.248 58.200 -0.010 0.000 0.963 376 S CB 0.393 63.586 63.200 -0.011 0.000 0.957 376 S HN 0.581 nan 8.310 nan 0.000 0.584 377 Q N -0.021 119.777 119.800 -0.004 0.000 2.360 377 Q HA 0.153 4.493 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 -0.124 55.679 55.803 -0.000 0.000 0.943 377 Q CB -0.084 28.654 28.738 0.000 0.000 1.064 377 Q HN 0.591 nan 8.270 nan 0.000 0.511 378 D N 1.800 122.207 120.400 0.011 0.000 2.382 378 D HA 0.047 4.687 4.640 -0.000 0.000 0.240 378 D C -0.430 175.883 176.300 0.023 0.000 1.146 378 D CA 0.409 54.426 54.000 0.030 0.000 0.897 378 D CB 0.693 41.499 40.800 0.010 0.000 1.197 378 D HN -0.068 nan 8.370 nan 0.000 0.432 379 D N 0.874 121.320 120.400 0.076 0.000 2.317 379 D HA 0.242 4.882 4.640 -0.000 0.000 0.234 379 D C -0.411 175.862 176.300 -0.045 0.000 1.112 379 D CA -0.160 53.853 54.000 0.023 0.000 0.840 379 D CB 0.615 41.529 40.800 0.191 0.000 1.078 379 D HN 0.178 nan 8.370 nan 0.000 0.486 380 c N 2.851 121.251 118.600 -0.334 0.000 2.561 380 c HA 0.696 5.266 4.570 -0.000 0.000 0.319 380 c C -0.672 173.074 174.090 -0.573 0.000 1.198 380 c CA -0.823 55.341 56.329 -0.275 0.000 1.665 380 c CB 0.198 42.628 42.510 -0.132 0.000 2.258 380 c HN 0.536 nan 8.230 nan 0.000 0.493 381 Y N -0.315 120.046 120.300 0.101 0.000 2.615 381 Y HA 0.608 5.158 4.550 0.000 0.000 0.341 381 Y C -0.104 175.898 175.900 0.170 0.000 1.089 381 Y CA -1.091 57.095 58.100 0.144 0.000 1.049 381 Y CB 1.199 39.770 38.460 0.185 0.000 1.296 381 Y HN 0.443 nan 8.280 nan 0.000 0.470 382 K N 0.888 121.493 120.400 0.341 0.000 2.316 382 K HA 0.404 4.723 4.320 -0.000 0.000 0.251 382 K C -1.563 175.178 176.600 0.236 0.000 0.934 382 K CA -0.955 55.487 56.287 0.259 0.000 0.802 382 K CB 2.054 34.640 32.500 0.143 0.000 1.171 382 K HN 0.526 nan 8.250 nan 0.000 0.426 383 F N 2.058 121.892 119.950 -0.193 0.000 2.533 383 F HA 0.127 4.654 4.527 -0.000 0.000 0.378 383 F C 0.560 176.320 175.800 -0.066 0.000 1.070 383 F CA -0.445 57.364 58.000 -0.319 0.000 1.172 383 F CB 0.519 38.961 39.000 -0.930 0.000 1.085 383 F HN 0.634 nan 8.300 nan 0.000 0.552 384 A N 7.793 130.460 122.820 -0.255 0.000 2.532 384 A HA 0.369 4.689 4.320 -0.000 0.000 0.273 384 A C 0.182 177.566 177.584 -0.333 0.000 1.342 384 A CA -0.182 51.736 52.037 -0.198 0.000 0.929 384 A CB -1.080 17.906 19.000 -0.024 0.000 1.051 384 A HN 0.611 nan 8.150 nan 0.000 0.521 385 I N 0.412 120.555 120.570 -0.713 0.000 2.406 385 I HA 0.358 4.528 4.170 -0.000 0.000 0.290 385 I C -0.425 175.639 176.117 -0.087 0.000 0.999 385 I CA -0.191 60.843 61.300 -0.442 0.000 1.124 385 I CB 2.130 39.755 38.000 -0.625 0.000 1.289 385 I HN 0.061 nan 8.210 nan 0.000 0.441 386 S N 4.320 119.985 115.700 -0.059 0.000 2.599 386 S HA 0.364 4.834 4.470 -0.000 0.000 0.287 386 S C -0.736 173.527 174.600 -0.561 0.000 1.105 386 S CA -0.671 57.365 58.200 -0.273 0.000 0.899 386 S CB 2.190 65.273 63.200 -0.194 0.000 1.100 386 S HN 0.617 nan 8.310 nan 0.000 0.482 387 Q N 1.128 120.285 119.800 -1.071 0.000 2.352 387 Q HA 0.427 4.766 4.340 -0.000 0.000 0.260 387 Q C -0.688 175.117 176.000 -0.324 0.000 0.976 387 Q CA 0.063 55.379 55.803 -0.812 0.000 0.881 387 Q CB 0.718 28.980 28.738 -0.794 0.000 1.235 387 Q HN 0.585 nan 8.270 nan 0.000 0.419 388 S N 1.182 116.776 115.700 -0.177 0.000 2.526 388 S HA 0.376 4.846 4.470 -0.000 0.000 0.293 388 S C 0.013 174.553 174.600 -0.100 0.000 1.092 388 S CA -0.235 57.892 58.200 -0.123 0.000 0.980 388 S CB 1.530 64.668 63.200 -0.104 0.000 1.048 388 S HN 0.721 nan 8.310 nan 0.000 0.483 389 S N 1.328 116.966 115.700 -0.103 0.000 2.539 389 S HA 0.111 4.581 4.470 -0.000 0.000 0.221 389 S C 0.850 175.354 174.600 -0.160 0.000 0.987 389 S CA 0.421 58.557 58.200 -0.105 0.000 0.929 389 S CB -0.125 63.036 63.200 -0.065 0.000 0.832 389 S HN 0.853 nan 8.310 nan 0.000 0.492 390 T N -1.728 112.728 114.554 -0.163 0.000 3.252 390 T HA 0.617 4.967 4.350 -0.000 0.000 0.286 390 T C 0.893 175.456 174.700 -0.227 0.000 1.013 390 T CA 0.100 62.087 62.100 -0.189 0.000 0.914 390 T CB 0.007 68.788 68.868 -0.145 0.000 1.131 390 T HN 1.243 nan 8.240 nan 0.000 0.529 391 G N 1.124 109.785 108.800 -0.232 0.000 2.631 391 G HA2 -0.045 3.915 3.960 -0.000 0.000 0.504 391 G HA3 -0.045 3.915 3.960 -0.000 0.000 0.504 391 G C -0.469 174.362 174.900 -0.114 0.000 1.306 391 G CA -0.663 44.325 45.100 -0.186 0.000 0.897 391 G HN 0.473 nan 8.290 nan 0.000 0.520 392 T N 0.186 114.701 114.554 -0.065 0.000 2.851 392 T HA 0.479 4.829 4.350 -0.000 0.000 0.298 392 T C 0.342 175.005 174.700 -0.062 0.000 0.977 392 T CA 0.172 62.249 62.100 -0.038 0.000 1.126 392 T CB 1.274 70.141 68.868 -0.001 0.000 0.916 392 T HN 1.129 nan 8.240 nan 0.000 0.529 393 V N 5.354 125.237 119.914 -0.051 0.000 2.409 393 V HA 0.314 4.434 4.120 -0.000 0.000 0.290 393 V C -0.010 176.080 176.094 -0.007 0.000 1.017 393 V CA -0.701 61.572 62.300 -0.045 0.000 0.841 393 V CB 1.386 33.173 31.823 -0.060 0.000 1.003 393 V HN 0.901 nan 8.190 nan 0.000 0.426 394 M N 4.600 124.213 119.600 0.022 0.000 2.319 394 M HA 0.385 4.865 4.480 -0.000 0.000 0.343 394 M C 0.970 177.317 176.300 0.078 0.000 1.364 394 M CA 0.137 55.468 55.300 0.051 0.000 1.292 394 M CB 0.610 33.252 32.600 0.072 0.000 1.432 394 M HN 0.783 nan 8.290 nan 0.000 0.448 395 G N 1.146 109.984 108.800 0.063 0.000 2.535 395 G HA2 0.472 4.432 3.960 -0.000 0.000 0.282 395 G HA3 0.472 4.432 3.960 -0.000 0.000 0.282 395 G C 0.880 175.840 174.900 0.100 0.000 1.350 395 G CA -0.044 45.098 45.100 0.071 0.000 1.039 395 G HN 0.745 nan 8.290 nan 0.000 0.509 396 A N -1.078 121.805 122.820 0.106 0.000 1.948 396 A HA -0.070 4.250 4.320 -0.000 0.000 0.220 396 A C 2.556 180.218 177.584 0.130 0.000 1.177 396 A CA 2.973 55.091 52.037 0.134 0.000 0.636 396 A CB -0.957 18.168 19.000 0.208 0.000 0.815 396 A HN 1.354 nan 8.150 nan 0.000 0.449 397 V N -2.597 117.386 119.914 0.116 0.000 2.759 397 V HA -0.126 3.994 4.120 -0.000 0.000 0.256 397 V C 1.928 178.095 176.094 0.122 0.000 1.080 397 V CA 1.571 63.936 62.300 0.109 0.000 1.101 397 V CB -0.761 31.118 31.823 0.094 0.000 0.698 397 V HN 0.419 nan 8.190 nan 0.000 0.477 398 I N -0.302 120.355 120.570 0.146 0.000 2.703 398 I HA 0.080 4.250 4.170 -0.000 0.000 0.259 398 I C 2.495 178.797 176.117 0.309 0.000 1.151 398 I CA 1.313 62.744 61.300 0.219 0.000 1.470 398 I CB -0.749 37.363 38.000 0.187 0.000 1.112 398 I HN 0.324 nan 8.210 nan 0.000 0.437 399 M N 0.125 119.860 119.600 0.224 0.000 2.476 399 M HA -0.115 4.365 4.480 -0.000 0.000 0.262 399 M C 1.713 178.093 176.300 0.134 0.000 1.079 399 M CA 1.143 56.576 55.300 0.221 0.000 1.104 399 M CB -0.367 32.308 32.600 0.124 0.000 1.409 399 M HN 0.181 nan 8.290 nan 0.000 0.467 400 E N 0.142 120.384 120.200 0.070 0.000 2.338 400 E HA -0.083 4.267 4.350 -0.000 0.000 0.197 400 E C 1.931 178.496 176.600 -0.058 0.000 1.007 400 E CA 0.726 57.126 56.400 -0.001 0.000 0.849 400 E CB -0.063 29.652 29.700 0.025 0.000 0.774 400 E HN 0.602 nan 8.360 nan 0.000 0.506 401 G N -0.099 108.593 108.800 -0.180 0.000 2.838 401 G HA2 0.092 4.052 3.960 -0.000 0.000 0.210 401 G HA3 0.092 4.052 3.960 -0.000 0.000 0.210 401 G C 0.111 174.406 174.900 -1.008 0.000 1.153 401 G CA -0.097 44.617 45.100 -0.643 0.000 0.778 401 G HN -0.014 nan 8.290 nan 0.000 0.539 402 F N -1.930 118.044 119.950 0.040 0.000 2.599 402 F HA 0.470 4.997 4.527 -0.000 0.000 0.311 402 F C -0.924 174.920 175.800 0.074 0.000 1.076 402 F CA -1.928 56.110 58.000 0.063 0.000 0.937 402 F CB 1.355 40.442 39.000 0.145 0.000 1.282 402 F HN -0.094 nan 8.300 nan 0.000 0.460 403 Y N 2.362 122.720 120.300 0.096 0.000 2.365 403 Y HA 0.614 5.164 4.550 -0.000 0.000 0.340 403 Y C -0.910 174.862 175.900 -0.213 0.000 1.016 403 Y CA -1.328 56.744 58.100 -0.046 0.000 1.196 403 Y CB 0.671 39.103 38.460 -0.046 0.000 1.167 403 Y HN 0.325 nan 8.280 nan 0.000 0.509 404 V N 7.584 127.193 119.914 -0.509 0.000 2.384 404 V HA 0.340 4.459 4.120 -0.000 0.000 0.287 404 V C -0.618 174.881 176.094 -0.993 0.000 1.020 404 V CA -1.016 60.762 62.300 -0.870 0.000 0.850 404 V CB 1.343 32.704 31.823 -0.770 0.000 0.987 404 V HN 0.550 nan 8.190 nan 0.000 0.436 405 V N 5.739 125.004 119.914 -1.081 0.000 2.350 405 V HA 0.409 4.529 4.120 -0.000 0.000 0.276 405 V C -0.401 175.177 176.094 -0.860 0.000 1.028 405 V CA -0.280 61.525 62.300 -0.826 0.000 0.860 405 V CB 0.963 32.429 31.823 -0.595 0.000 0.990 405 V HN 0.705 nan 8.190 nan 0.000 0.453 406 F N 2.961 122.390 119.950 -0.868 0.000 2.351 406 F HA 0.293 4.820 4.527 -0.000 0.000 0.362 406 F C 0.749 176.186 175.800 -0.604 0.000 1.131 406 F CA -0.450 56.983 58.000 -0.945 0.000 1.187 406 F CB 0.553 38.425 39.000 -1.880 0.000 1.434 406 F HN 0.420 nan 8.300 nan 0.000 0.553 407 D N 3.204 123.491 120.400 -0.189 0.000 2.517 407 D HA 0.119 4.759 4.640 -0.000 0.000 0.220 407 D C 1.318 177.645 176.300 0.044 0.000 1.158 407 D CA 0.033 53.996 54.000 -0.061 0.000 0.992 407 D CB 0.328 41.100 40.800 -0.048 0.000 1.058 407 D HN 0.453 nan 8.370 nan 0.000 0.516 408 R N 1.737 122.299 120.500 0.103 0.000 2.115 408 R HA -0.036 4.304 4.340 -0.000 0.000 0.230 408 R C 2.008 178.422 176.300 0.189 0.000 1.111 408 R CA 1.216 57.463 56.100 0.245 0.000 0.976 408 R CB 0.062 30.545 30.300 0.306 0.000 0.870 408 R HN 0.335 nan 8.270 nan 0.000 0.445 409 A N 0.942 123.840 122.820 0.131 0.000 2.067 409 A HA -0.089 4.231 4.320 -0.000 0.000 0.219 409 A C 1.637 179.252 177.584 0.051 0.000 1.158 409 A CA 1.049 53.143 52.037 0.095 0.000 0.661 409 A CB -0.043 19.004 19.000 0.078 0.000 0.801 409 A HN 0.192 nan 8.150 nan 0.000 0.452 410 R N -1.708 118.807 120.500 0.025 0.000 2.543 410 R HA 0.216 4.556 4.340 -0.000 0.000 0.323 410 R C -0.018 176.287 176.300 0.009 0.000 1.002 410 R CA 0.080 56.171 56.100 -0.016 0.000 1.106 410 R CB 0.157 30.398 30.300 -0.098 0.000 1.280 410 R HN 0.419 nan 8.270 nan 0.000 0.549 411 K N 2.089 122.530 120.400 0.068 0.000 3.148 411 K HA -0.232 4.088 4.320 -0.000 0.000 0.267 411 K C -1.020 175.644 176.600 0.105 0.000 0.996 411 K CA 0.894 57.242 56.287 0.103 0.000 0.737 411 K CB -0.655 31.884 32.500 0.065 0.000 1.308 411 K HN 0.431 nan 8.250 nan 0.000 0.470 412 R N -0.381 120.177 120.500 0.097 0.000 2.739 412 R HA 0.634 4.974 4.340 -0.000 0.000 0.271 412 R C -0.818 175.549 176.300 0.111 0.000 1.010 412 R CA -1.145 55.028 56.100 0.120 0.000 0.897 412 R CB 1.174 31.513 30.300 0.066 0.000 1.236 412 R HN 0.067 nan 8.270 nan 0.000 0.466 413 I N 1.289 121.931 120.570 0.120 0.000 2.406 413 I HA 0.434 4.604 4.170 -0.000 0.000 0.290 413 I C 0.119 176.137 176.117 -0.164 0.000 0.999 413 I CA -0.910 60.290 61.300 -0.166 0.000 1.124 413 I CB 2.226 40.060 38.000 -0.276 0.000 1.289 413 I HN 0.875 nan 8.210 nan 0.000 0.441 414 G N 5.310 113.772 108.800 -0.564 0.000 2.389 414 G HA2 0.713 4.673 3.960 -0.000 0.000 0.328 414 G HA3 0.713 4.673 3.960 -0.000 0.000 0.328 414 G C -1.295 173.046 174.900 -0.931 0.000 1.133 414 G CA -0.223 44.277 45.100 -1.001 0.000 0.891 414 G HN 0.342 nan 8.290 nan 0.000 0.485 415 F N 0.456 120.057 119.950 -0.582 0.000 2.547 415 F HA 0.707 5.234 4.527 -0.000 0.000 0.316 415 F C 0.355 175.998 175.800 -0.262 0.000 1.121 415 F CA -0.569 57.214 58.000 -0.361 0.000 0.911 415 F CB 2.742 41.584 39.000 -0.264 0.000 1.179 415 F HN 0.711 nan 8.300 nan 0.000 0.443 416 A N 1.844 124.697 122.820 0.055 0.000 2.515 416 A HA 0.739 5.059 4.320 -0.000 0.000 0.298 416 A C -1.316 176.459 177.584 0.320 0.000 1.059 416 A CA -0.846 51.262 52.037 0.119 0.000 0.698 416 A CB 1.170 20.075 19.000 -0.157 0.000 1.289 416 A HN 0.465 nan 8.150 nan 0.000 0.404 417 V N 1.810 121.892 119.914 0.279 0.000 2.557 417 V HA 0.168 4.288 4.120 -0.000 0.000 0.301 417 V C 1.243 177.404 176.094 0.110 0.000 1.026 417 V CA 0.533 62.896 62.300 0.105 0.000 1.137 417 V CB 1.065 32.886 31.823 -0.005 0.000 0.917 417 V HN 0.934 nan 8.190 nan 0.000 0.484 418 S N 4.104 119.802 115.700 -0.002 0.000 2.549 418 S HA 0.369 4.839 4.470 -0.000 0.000 0.279 418 S C 1.259 175.955 174.600 0.161 0.000 1.321 418 S CA -0.162 58.098 58.200 0.100 0.000 1.054 418 S CB 1.198 64.431 63.200 0.056 0.000 0.899 418 S HN 1.003 nan 8.310 nan 0.000 0.497 419 A N 3.253 126.124 122.820 0.085 0.000 2.216 419 A HA 0.007 4.327 4.320 -0.000 0.000 0.214 419 A C 1.753 179.358 177.584 0.035 0.000 1.160 419 A CA 1.055 53.120 52.037 0.047 0.000 0.725 419 A CB -1.055 17.932 19.000 -0.022 0.000 0.784 419 A HN 1.221 nan 8.150 nan 0.000 0.472 420 c N -1.096 117.531 118.600 0.044 0.000 3.125 420 c HA 0.361 4.931 4.570 -0.000 0.000 0.284 420 c C 0.765 174.858 174.090 0.006 0.000 1.386 420 c CA -0.311 56.022 56.329 0.005 0.000 1.763 420 c CB -1.811 40.694 42.510 -0.009 0.000 2.377 420 c HN 0.662 nan 8.230 nan 0.000 0.620 421 H N 0.782 119.823 119.070 -0.048 0.000 2.732 421 H HA 0.491 5.047 4.556 -0.000 0.000 0.351 421 H C -0.685 174.641 175.328 -0.004 0.000 1.090 421 H CA -0.008 55.995 56.048 -0.075 0.000 1.431 421 H CB 0.867 30.525 29.762 -0.174 0.000 1.447 421 H HN 0.170 nan 8.280 nan 0.000 0.582 422 V N 6.482 126.325 119.914 -0.119 0.000 2.555 422 V HA 0.165 4.285 4.120 -0.000 0.000 0.286 422 V C 0.667 176.634 176.094 -0.212 0.000 1.044 422 V CA 0.109 62.282 62.300 -0.212 0.000 1.026 422 V CB 0.225 31.939 31.823 -0.181 0.000 0.981 422 V HN 1.051 nan 8.190 nan 0.000 0.480 423 H N 2.516 121.351 119.070 -0.392 0.000 2.905 423 H HA 0.643 5.199 4.556 -0.000 0.000 0.280 423 H C -1.481 173.651 175.328 -0.327 0.000 1.445 423 H CA -0.881 54.960 56.048 -0.346 0.000 1.165 423 H CB 1.727 31.338 29.762 -0.252 0.000 1.857 423 H HN 0.634 nan 8.280 nan 0.000 0.567 424 D N -1.237 119.042 120.400 -0.202 0.000 2.654 424 D HA 0.096 4.736 4.640 -0.000 0.000 0.255 424 D C 1.069 177.311 176.300 -0.096 0.000 1.101 424 D CA -0.579 53.292 54.000 -0.215 0.000 1.116 424 D CB 0.977 41.720 40.800 -0.095 0.000 1.348 424 D HN 0.597 nan 8.370 nan 0.000 0.609 425 E N -0.250 119.780 120.200 -0.283 0.000 2.478 425 E HA -0.079 4.271 4.350 -0.000 0.000 0.198 425 E C 0.724 177.035 176.600 -0.482 0.000 1.046 425 E CA 0.782 56.927 56.400 -0.425 0.000 0.870 425 E CB -0.454 28.854 29.700 -0.654 0.000 0.818 425 E HN 0.581 nan 8.360 nan 0.000 0.527 426 F N 0.593 120.578 119.950 0.058 0.000 2.694 426 F HA 0.354 4.881 4.527 -0.000 0.000 0.292 426 F C 1.254 177.086 175.800 0.054 0.000 1.121 426 F CA -0.269 57.763 58.000 0.053 0.000 1.352 426 F CB 0.559 39.590 39.000 0.052 0.000 1.107 426 F HN -0.234 nan 8.300 nan 0.000 0.597 427 R N -0.610 120.015 120.500 0.208 0.000 2.725 427 R HA 0.567 4.907 4.340 -0.000 0.000 0.277 427 R C -1.027 175.329 176.300 0.092 0.000 0.987 427 R CA -0.561 55.622 56.100 0.138 0.000 0.901 427 R CB 2.319 32.702 30.300 0.139 0.000 1.207 427 R HN -0.178 nan 8.270 nan 0.000 0.463 428 T N 0.084 114.664 114.554 0.042 0.000 2.903 428 T HA 0.628 4.978 4.350 -0.000 0.000 0.299 428 T C -0.706 173.993 174.700 -0.002 0.000 1.093 428 T CA -0.393 61.714 62.100 0.011 0.000 1.002 428 T CB 1.563 70.364 68.868 -0.110 0.000 1.127 428 T HN 0.681 nan 8.240 nan 0.000 0.488 429 A N 1.952 124.716 122.820 -0.094 0.000 2.429 429 A HA 0.738 5.058 4.320 -0.000 0.000 0.242 429 A C 0.416 177.892 177.584 -0.180 0.000 1.088 429 A CA 0.198 52.057 52.037 -0.297 0.000 0.784 429 A CB -0.376 18.104 19.000 -0.866 0.000 1.038 429 A HN 1.548 nan 8.150 nan 0.000 0.501 430 A N -0.096 122.727 122.820 0.005 0.000 2.594 430 A HA 0.623 4.943 4.320 -0.000 0.000 0.295 430 A C -1.300 176.385 177.584 0.169 0.000 1.071 430 A CA -0.380 51.698 52.037 0.068 0.000 0.685 430 A CB 1.421 20.438 19.000 0.028 0.000 1.285 430 A HN 1.418 nan 8.150 nan 0.000 0.405 431 V N 2.019 122.005 119.914 0.120 0.000 2.447 431 V HA 0.539 4.659 4.120 -0.000 0.000 0.292 431 V C -0.647 175.409 176.094 -0.064 0.000 1.021 431 V CA -0.301 62.033 62.300 0.056 0.000 0.850 431 V CB 1.139 33.058 31.823 0.161 0.000 1.005 431 V HN 0.946 nan 8.190 nan 0.000 0.426 432 E N 2.842 122.908 120.200 -0.223 0.000 2.340 432 E HA 0.865 5.215 4.350 -0.000 0.000 0.273 432 E C -0.124 176.098 176.600 -0.630 0.000 0.891 432 E CA -0.866 55.344 56.400 -0.316 0.000 0.757 432 E CB 3.062 32.716 29.700 -0.076 0.000 1.231 432 E HN 0.807 nan 8.360 nan 0.000 0.439 433 G N 1.430 109.667 108.800 -0.937 0.000 2.550 433 G HA2 0.548 4.508 3.960 -0.000 0.000 0.293 433 G HA3 0.548 4.508 3.960 -0.000 0.000 0.293 433 G C -2.980 171.540 174.900 -0.633 0.000 1.402 433 G CA -0.820 43.557 45.100 -1.204 0.000 0.784 433 G HN 0.389 nan 8.290 nan 0.000 0.482 434 P HA 0.768 nan 4.420 nan 0.000 0.285 434 P C -1.673 175.306 177.300 -0.536 0.000 1.280 434 P CA -0.641 62.266 63.100 -0.322 0.000 0.862 434 P CB 1.795 33.568 31.700 0.121 0.000 1.153 435 F N -0.875 119.096 119.950 0.034 0.000 2.529 435 F HA 0.243 4.770 4.527 -0.000 0.000 0.320 435 F C 0.204 176.043 175.800 0.066 0.000 1.118 435 F CA -1.117 56.921 58.000 0.063 0.000 0.915 435 F CB 2.018 41.092 39.000 0.123 0.000 1.161 435 F HN -0.078 nan 8.300 nan 0.000 0.445 436 V N 2.833 122.873 119.914 0.211 0.000 2.446 436 V HA 0.226 4.346 4.120 -0.000 0.000 0.276 436 V C -0.032 176.134 176.094 0.120 0.000 1.030 436 V CA 0.370 62.752 62.300 0.137 0.000 1.033 436 V CB 0.286 32.164 31.823 0.093 0.000 0.993 436 V HN 0.813 nan 8.190 nan 0.000 0.477 437 T N 6.888 121.503 114.554 0.101 0.000 2.879 437 T HA 0.594 4.944 4.350 -0.000 0.000 0.290 437 T C -0.459 174.269 174.700 0.048 0.000 0.993 437 T CA -0.450 61.685 62.100 0.059 0.000 0.975 437 T CB 1.202 70.105 68.868 0.058 0.000 0.981 437 T HN 0.331 nan 8.240 nan 0.000 0.439 438 L N 2.581 123.821 121.223 0.028 0.000 2.334 438 L HA 0.476 4.816 4.340 -0.000 0.000 0.275 438 L C 0.113 176.994 176.870 0.019 0.000 1.036 438 L CA -0.723 54.132 54.840 0.025 0.000 0.807 438 L CB 0.836 42.906 42.059 0.018 0.000 1.231 438 L HN 0.644 nan 8.230 nan 0.000 0.438 439 D N 1.203 121.616 120.400 0.022 0.000 3.012 439 D HA -0.222 4.418 4.640 -0.000 0.000 0.222 439 D C 1.113 177.427 176.300 0.023 0.000 1.167 439 D CA 0.931 54.941 54.000 0.018 0.000 0.854 439 D CB -0.819 39.986 40.800 0.009 0.000 1.107 439 D HN 0.600 nan 8.370 nan 0.000 0.421 440 M N -0.325 119.294 119.600 0.032 0.000 2.530 440 M HA -0.159 4.321 4.480 -0.000 0.000 0.261 440 M C 1.679 178.006 176.300 0.045 0.000 1.067 440 M CA 1.360 56.684 55.300 0.040 0.000 1.071 440 M CB -0.164 32.465 32.600 0.049 0.000 1.405 440 M HN 0.103 nan 8.290 nan 0.000 0.478 441 E N 0.106 120.330 120.200 0.040 0.000 2.435 441 E HA -0.090 4.260 4.350 -0.000 0.000 0.195 441 E C 0.828 177.450 176.600 0.037 0.000 1.029 441 E CA 0.334 56.759 56.400 0.041 0.000 0.865 441 E CB 0.114 29.834 29.700 0.033 0.000 0.833 441 E HN 0.495 nan 8.360 nan 0.000 0.510 442 D N -0.163 120.254 120.400 0.030 0.000 2.349 442 D HA -0.019 4.621 4.640 -0.000 0.000 0.215 442 D C 1.201 177.523 176.300 0.037 0.000 1.016 442 D CA 0.319 54.334 54.000 0.024 0.000 0.870 442 D CB 0.162 40.968 40.800 0.010 0.000 0.917 442 D HN 0.205 nan 8.370 nan 0.000 0.524 443 c N 0.869 119.498 118.600 0.049 0.000 2.539 443 c HA 0.231 4.801 4.570 -0.000 0.000 0.268 443 c C 1.590 175.744 174.090 0.107 0.000 1.395 443 c CA -0.490 55.878 56.329 0.065 0.000 1.757 443 c CB -0.851 41.702 42.510 0.072 0.000 1.851 443 c HN 0.177 nan 8.230 nan 0.000 0.545 444 G N -0.899 107.965 108.800 0.106 0.000 2.415 444 G HA2 0.416 4.376 3.960 -0.000 0.000 0.269 444 G HA3 0.416 4.376 3.960 -0.000 0.000 0.269 444 G C -1.094 173.916 174.900 0.183 0.000 1.209 444 G CA 0.022 45.208 45.100 0.144 0.000 0.835 444 G HN 0.358 nan 8.290 nan 0.000 0.534 445 Y N 2.422 122.784 120.300 0.104 0.000 2.308 445 Y HA 0.366 4.916 4.550 -0.000 0.000 0.329 445 Y C 0.324 176.284 175.900 0.099 0.000 1.111 445 Y CA -0.902 57.269 58.100 0.118 0.000 1.179 445 Y CB 0.840 39.414 38.460 0.190 0.000 1.201 445 Y HN 0.472 nan 8.280 nan 0.000 0.483 446 N N 0.000 118.344 118.700 -0.594 0.000 1.763 446 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 446 N CA 0.000 52.786 53.050 -0.439 0.000 0.885 446 N CB 0.000 38.335 38.487 -0.254 0.000 1.341 446 N HN 0.000 nan 8.380 nan 0.000 0.667