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 2qmf_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 0.000 174.818 174.900 -0.137 0.000 0.946 58 G CA 0.000 44.944 45.100 -0.260 0.000 0.502 59 S N -0.225 115.316 115.700 -0.264 0.000 2.548 59 S HA 0.758 5.228 4.470 -0.000 0.000 0.276 59 S C -1.417 172.958 174.600 -0.375 0.000 1.129 59 S CA -0.743 57.383 58.200 -0.124 0.000 0.931 59 S CB 1.609 64.743 63.200 -0.109 0.000 1.068 59 S HN 0.252 nan 8.310 nan 0.000 0.480 60 F N 2.016 121.988 119.950 0.037 0.000 2.584 60 F HA 0.363 4.890 4.527 -0.000 0.000 0.328 60 F C 1.117 176.945 175.800 0.046 0.000 1.407 60 F CA -1.044 56.987 58.000 0.051 0.000 1.145 60 F CB 0.697 39.746 39.000 0.081 0.000 1.440 60 F HN 0.474 nan 8.300 nan 0.000 0.580 61 V N 0.736 120.721 119.914 0.118 0.000 2.453 61 V HA -0.285 3.835 4.120 -0.000 0.000 0.252 61 V C 2.468 178.627 176.094 0.107 0.000 1.068 61 V CA 2.285 64.638 62.300 0.088 0.000 1.070 61 V CB -0.326 31.520 31.823 0.038 0.000 0.664 61 V HN 0.627 nan 8.190 nan 0.000 0.461 62 E N -0.004 120.274 120.200 0.131 0.000 2.338 62 E HA -0.190 4.159 4.350 -0.000 0.000 0.197 62 E C 1.791 178.496 176.600 0.175 0.000 1.007 62 E CA 1.353 57.842 56.400 0.147 0.000 0.849 62 E CB -0.287 29.495 29.700 0.137 0.000 0.774 62 E HN 0.611 nan 8.360 nan 0.000 0.506 63 M N 0.527 120.235 119.600 0.179 0.000 2.331 63 M HA 0.159 4.639 4.480 -0.000 0.000 0.266 63 M C 0.279 176.641 176.300 0.104 0.000 1.055 63 M CA -0.150 55.241 55.300 0.152 0.000 1.048 63 M CB 1.387 34.080 32.600 0.154 0.000 1.460 63 M HN -0.213 nan 8.290 nan 0.000 0.519 64 V N 2.885 122.860 119.914 0.102 0.000 2.673 64 V HA -0.083 4.036 4.120 -0.000 0.000 0.303 64 V C 0.163 176.263 176.094 0.010 0.000 1.046 64 V CA 0.743 63.078 62.300 0.057 0.000 1.126 64 V CB 0.276 32.132 31.823 0.055 0.000 0.934 64 V HN 0.551 nan 8.190 nan 0.000 0.487 65 D N 2.754 123.149 120.400 -0.010 0.000 2.870 65 D HA -0.167 4.473 4.640 -0.000 0.000 0.228 65 D C 0.839 177.094 176.300 -0.075 0.000 1.147 65 D CA 1.226 55.202 54.000 -0.040 0.000 0.757 65 D CB -1.121 39.652 40.800 -0.044 0.000 1.091 65 D HN 0.919 nan 8.370 nan 0.000 0.429 66 N N 0.073 118.741 118.700 -0.053 0.000 2.383 66 N HA 0.000 4.740 4.740 -0.000 0.000 0.192 66 N C 0.361 175.834 175.510 -0.061 0.000 1.141 66 N CA 0.157 53.166 53.050 -0.068 0.000 0.851 66 N CB 0.182 38.686 38.487 0.029 0.000 0.976 66 N HN 0.352 nan 8.380 nan 0.000 0.465 67 L N -0.144 121.035 121.223 -0.073 0.000 2.322 67 L HA 0.579 4.918 4.340 -0.000 0.000 0.269 67 L C 0.347 177.122 176.870 -0.159 0.000 1.012 67 L CA -0.908 53.868 54.840 -0.107 0.000 0.815 67 L CB 1.670 43.702 42.059 -0.045 0.000 1.295 67 L HN -0.066 nan 8.230 nan 0.000 0.438 68 R N -0.088 120.189 120.500 -0.371 0.000 2.799 68 R HA 0.794 5.134 4.340 -0.000 0.000 0.270 68 R C -0.609 175.388 176.300 -0.505 0.000 1.010 68 R CA -0.430 55.420 56.100 -0.418 0.000 0.916 68 R CB 2.374 32.365 30.300 -0.516 0.000 1.228 68 R HN 0.871 nan 8.270 nan 0.000 0.469 69 G N 0.987 109.629 108.800 -0.264 0.000 2.331 69 G HA2 -0.017 3.942 3.960 -0.000 0.000 0.479 69 G HA3 -0.017 3.942 3.960 -0.000 0.000 0.479 69 G C -1.763 172.796 174.900 -0.569 0.000 1.262 69 G CA -0.477 44.453 45.100 -0.283 0.000 1.029 69 G HN 0.681 nan 8.290 nan 0.000 0.487 70 K N -2.225 117.712 120.400 -0.772 0.000 2.579 70 K HA 0.710 5.030 4.320 -0.000 0.000 0.284 70 K C 1.297 177.585 176.600 -0.520 0.000 0.990 70 K CA 0.070 55.979 56.287 -0.629 0.000 0.880 70 K CB 1.271 33.641 32.500 -0.216 0.000 1.488 70 K HN 1.303 nan 8.250 nan 0.000 0.425 71 S N 0.084 115.712 115.700 -0.119 0.000 2.374 71 S HA -0.172 4.298 4.470 -0.000 0.000 0.227 71 S C 1.902 176.514 174.600 0.019 0.000 1.037 71 S CA 1.478 59.719 58.200 0.069 0.000 1.024 71 S CB -1.028 62.258 63.200 0.143 0.000 0.861 71 S HN 0.832 nan 8.310 nan 0.000 0.456 72 G N 0.392 109.189 108.800 -0.005 0.000 2.471 72 G HA2 0.008 3.967 3.960 -0.000 0.000 0.219 72 G HA3 0.008 3.967 3.960 -0.000 0.000 0.219 72 G C 1.372 176.280 174.900 0.014 0.000 1.125 72 G CA 0.482 45.587 45.100 0.008 0.000 0.775 72 G HN 0.657 nan 8.290 nan 0.000 0.548 73 Q N -0.873 118.930 119.800 0.004 0.000 2.164 73 Q HA 0.375 4.715 4.340 -0.000 0.000 0.226 73 Q C 0.699 176.841 176.000 0.237 0.000 0.813 73 Q CA 0.147 56.001 55.803 0.086 0.000 0.978 73 Q CB 1.797 30.555 28.738 0.033 0.000 1.149 73 Q HN 0.429 nan 8.270 nan 0.000 0.489 74 G N 0.877 109.715 108.800 0.062 0.000 2.690 74 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.686 74 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.686 74 G C -1.337 173.510 174.900 -0.088 0.000 1.277 74 G CA -0.944 44.178 45.100 0.036 0.000 0.799 74 G HN 0.137 nan 8.290 nan 0.000 0.613 75 Y N 0.358 120.675 120.300 0.029 0.000 2.360 75 Y HA 0.673 5.223 4.550 -0.000 0.000 0.337 75 Y C 0.750 176.635 175.900 -0.024 0.000 1.039 75 Y CA -0.115 57.973 58.100 -0.020 0.000 1.109 75 Y CB 1.751 40.172 38.460 -0.065 0.000 1.201 75 Y HN 0.801 nan 8.280 nan 0.000 0.458 76 Y N 0.259 120.607 120.300 0.080 0.000 2.576 76 Y HA 0.837 5.387 4.550 -0.000 0.000 0.346 76 Y C -1.733 174.193 175.900 0.042 0.000 1.018 76 Y CA -1.683 56.421 58.100 0.006 0.000 1.050 76 Y CB 1.009 39.493 38.460 0.040 0.000 1.280 76 Y HN 0.403 nan 8.280 nan 0.000 0.474 77 V N 1.457 121.473 119.914 0.170 0.000 2.769 77 V HA 0.407 4.526 4.120 -0.000 0.000 0.312 77 V C -0.798 175.404 176.094 0.180 0.000 1.061 77 V CA -0.843 61.519 62.300 0.102 0.000 0.931 77 V CB 1.833 33.662 31.823 0.011 0.000 1.010 77 V HN 0.987 nan 8.190 nan 0.000 0.433 78 E N 4.995 125.302 120.200 0.177 0.000 2.331 78 E HA 0.524 4.874 4.350 -0.000 0.000 0.272 78 E C -0.839 175.808 176.600 0.079 0.000 1.036 78 E CA -0.263 56.236 56.400 0.165 0.000 0.864 78 E CB 0.970 30.788 29.700 0.197 0.000 1.035 78 E HN 0.682 nan 8.360 nan 0.000 0.408 79 M N 1.754 121.385 119.600 0.052 0.000 2.664 79 M HA 0.336 4.815 4.480 -0.000 0.000 0.279 79 M C -0.831 175.480 176.300 0.019 0.000 1.275 79 M CA -0.947 54.356 55.300 0.004 0.000 0.829 79 M CB 2.521 35.098 32.600 -0.038 0.000 1.727 79 M HN 0.586 nan 8.290 nan 0.000 0.459 80 T N -0.391 114.171 114.554 0.013 0.000 2.876 80 T HA 0.831 5.181 4.350 -0.000 0.000 0.289 80 T C -0.773 173.940 174.700 0.022 0.000 1.014 80 T CA -0.793 61.317 62.100 0.017 0.000 0.986 80 T CB 1.635 70.513 68.868 0.017 0.000 1.021 80 T HN 0.720 nan 8.240 nan 0.000 0.458 81 V N -1.063 118.850 119.914 -0.002 0.000 2.789 81 V HA 0.994 5.114 4.120 -0.000 0.000 0.311 81 V C 0.431 176.554 176.094 0.049 0.000 1.073 81 V CA 0.131 62.413 62.300 -0.030 0.000 0.921 81 V CB 0.698 32.352 31.823 -0.281 0.000 1.009 81 V HN 2.081 nan 8.190 nan 0.000 0.426 82 G N 2.911 111.778 108.800 0.112 0.000 2.757 82 G HA2 0.152 4.112 3.960 -0.000 0.000 0.638 82 G HA3 0.152 4.112 3.960 -0.000 0.000 0.638 82 G C -0.392 174.577 174.900 0.115 0.000 1.344 82 G CA -0.278 44.928 45.100 0.177 0.000 0.855 82 G HN 1.870 nan 8.290 nan 0.000 0.537 83 S N 2.338 118.104 115.700 0.109 0.000 2.733 83 S HA 0.689 5.158 4.470 -0.000 0.000 0.294 83 S C -2.210 172.427 174.600 0.060 0.000 1.149 83 S CA -0.529 57.715 58.200 0.073 0.000 1.034 83 S CB 2.782 66.023 63.200 0.068 0.000 1.015 83 S HN 0.802 nan 8.310 nan 0.000 0.486 84 P HA 0.261 nan 4.420 nan 0.000 0.271 84 P C -2.905 174.422 177.300 0.045 0.000 1.233 84 P CA -1.496 61.627 63.100 0.037 0.000 0.789 84 P CB -0.842 30.872 31.700 0.024 0.000 0.951 85 P HA 0.125 nan 4.420 nan 0.000 0.267 85 P C -0.539 176.781 177.300 0.033 0.000 1.205 85 P CA 0.564 63.687 63.100 0.038 0.000 0.765 85 P CB 0.181 31.897 31.700 0.026 0.000 0.828 86 Q N 1.527 121.351 119.800 0.040 0.000 2.348 86 Q HA 0.299 4.639 4.340 -0.000 0.000 0.265 86 Q C -0.389 175.619 176.000 0.013 0.000 0.998 86 Q CA -0.459 55.362 55.803 0.029 0.000 0.831 86 Q CB 1.136 29.915 28.738 0.068 0.000 1.251 86 Q HN 0.357 nan 8.270 nan 0.000 0.456 87 T N 3.889 118.447 114.554 0.007 0.000 2.832 87 T HA 0.463 4.813 4.350 -0.000 0.000 0.296 87 T C -0.187 174.513 174.700 0.000 0.000 0.968 87 T CA -0.060 62.048 62.100 0.012 0.000 1.107 87 T CB 0.240 69.123 68.868 0.024 0.000 0.916 87 T HN 0.337 nan 8.240 nan 0.000 0.517 88 L N 3.311 124.542 121.223 0.014 0.000 2.434 88 L HA 0.453 4.793 4.340 -0.000 0.000 0.260 88 L C -0.177 176.727 176.870 0.056 0.000 0.983 88 L CA -1.014 53.831 54.840 0.008 0.000 0.820 88 L CB 2.339 44.397 42.059 -0.002 0.000 1.361 88 L HN 0.555 nan 8.230 nan 0.000 0.410 89 N N 2.460 121.192 118.700 0.052 0.000 2.455 89 N HA 0.551 5.291 4.740 -0.000 0.000 0.280 89 N C -1.178 174.412 175.510 0.133 0.000 1.055 89 N CA -0.561 52.555 53.050 0.110 0.000 0.961 89 N CB 1.371 39.806 38.487 -0.087 0.000 1.121 89 N HN 0.254 nan 8.380 nan 0.000 0.476 90 I N 2.963 123.634 120.570 0.168 0.000 2.436 90 I HA 0.201 4.371 4.170 -0.000 0.000 0.289 90 I C -0.194 175.913 176.117 -0.017 0.000 1.010 90 I CA -0.835 60.521 61.300 0.092 0.000 1.098 90 I CB 1.399 39.450 38.000 0.086 0.000 1.266 90 I HN 0.430 nan 8.210 nan 0.000 0.434 91 L N 7.644 128.682 121.223 -0.309 0.000 2.513 91 L HA 0.099 4.439 4.340 -0.000 0.000 0.272 91 L C -0.164 176.536 176.870 -0.284 0.000 1.187 91 L CA 0.462 54.970 54.840 -0.554 0.000 0.895 91 L CB 0.587 41.879 42.059 -1.278 0.000 1.147 91 L HN 0.343 nan 8.230 nan 0.000 0.483 92 V N 5.297 125.101 119.914 -0.184 0.000 2.405 92 V HA 0.205 4.325 4.120 -0.000 0.000 0.264 92 V C -0.227 175.774 176.094 -0.155 0.000 1.048 92 V CA -0.237 61.963 62.300 -0.167 0.000 0.966 92 V CB 0.825 32.569 31.823 -0.131 0.000 1.015 92 V HN 0.784 nan 8.190 nan 0.000 0.477 93 D N 3.353 123.665 120.400 -0.148 0.000 2.420 93 D HA 0.217 4.857 4.640 -0.000 0.000 0.255 93 D C 1.149 177.424 176.300 -0.042 0.000 1.185 93 D CA -0.214 53.737 54.000 -0.081 0.000 0.904 93 D CB 1.651 42.417 40.800 -0.056 0.000 1.102 93 D HN 0.586 nan 8.370 nan 0.000 0.534 94 T N -0.240 114.293 114.554 -0.035 0.000 3.160 94 T HA 0.111 4.461 4.350 -0.000 0.000 0.257 94 T C 1.531 176.372 174.700 0.234 0.000 1.147 94 T CA 0.348 62.481 62.100 0.055 0.000 1.064 94 T CB 0.158 68.956 68.868 -0.117 0.000 0.949 94 T HN 0.290 nan 8.240 nan 0.000 0.526 95 G N 0.797 109.699 108.800 0.170 0.000 3.189 95 G HA2 0.434 4.394 3.960 -0.000 0.000 0.225 95 G HA3 0.434 4.394 3.960 -0.000 0.000 0.225 95 G C 0.311 175.354 174.900 0.239 0.000 1.159 95 G CA 0.125 45.364 45.100 0.232 0.000 0.763 95 G HN 0.788 nan 8.290 nan 0.000 0.549 96 S N -2.012 113.785 115.700 0.161 0.000 2.656 96 S HA 0.620 5.090 4.470 -0.000 0.000 0.273 96 S C -0.127 174.523 174.600 0.082 0.000 1.168 96 S CA -0.283 58.004 58.200 0.146 0.000 0.817 96 S CB 1.704 65.109 63.200 0.342 0.000 1.146 96 S HN -0.062 nan 8.310 nan 0.000 0.475 97 S N 0.285 116.029 115.700 0.073 0.000 2.846 97 S HA 0.399 4.869 4.470 -0.000 0.000 0.249 97 S C -0.602 174.084 174.600 0.142 0.000 1.028 97 S CA -0.466 57.777 58.200 0.071 0.000 1.043 97 S CB -0.449 62.761 63.200 0.016 0.000 0.990 97 S HN 0.663 nan 8.310 nan 0.000 0.564 98 N N 1.235 120.064 118.700 0.215 0.000 2.362 98 N HA 0.474 5.214 4.740 -0.000 0.000 0.298 98 N C -1.372 174.355 175.510 0.362 0.000 1.048 98 N CA -0.459 52.768 53.050 0.295 0.000 0.858 98 N CB 1.174 39.886 38.487 0.375 0.000 1.218 98 N HN 0.292 nan 8.380 nan 0.000 0.488 99 F N 2.078 122.108 119.950 0.134 0.000 2.391 99 F HA 0.693 5.220 4.527 -0.000 0.000 0.359 99 F C -0.460 175.335 175.800 -0.007 0.000 1.122 99 F CA -0.630 57.397 58.000 0.046 0.000 1.120 99 F CB 0.385 39.410 39.000 0.042 0.000 1.142 99 F HN 0.467 nan 8.300 nan 0.000 0.483 100 A N 5.710 128.397 122.820 -0.222 0.000 2.515 100 A HA 0.751 5.071 4.320 -0.000 0.000 0.298 100 A C -1.511 175.795 177.584 -0.463 0.000 1.059 100 A CA -0.537 51.179 52.037 -0.536 0.000 0.698 100 A CB 1.772 20.215 19.000 -0.928 0.000 1.289 100 A HN 0.993 nan 8.150 nan 0.000 0.404 101 V N -0.635 119.019 119.914 -0.434 0.000 2.925 101 V HA 0.916 5.036 4.120 -0.000 0.000 0.311 101 V C 0.368 176.452 176.094 -0.017 0.000 1.104 101 V CA -0.229 61.968 62.300 -0.172 0.000 0.954 101 V CB 1.232 32.899 31.823 -0.261 0.000 1.022 101 V HN 1.818 nan 8.190 nan 0.000 0.427 102 G N 1.753 110.656 108.800 0.173 0.000 2.353 102 G HA2 0.515 4.475 3.960 -0.000 0.000 0.239 102 G HA3 0.515 4.475 3.960 -0.000 0.000 0.239 102 G C 0.511 175.476 174.900 0.109 0.000 1.295 102 G CA 0.182 45.373 45.100 0.152 0.000 0.884 102 G HN 2.053 nan 8.290 nan 0.000 0.537 103 A N 1.175 124.008 122.820 0.022 0.000 2.605 103 A HA 0.786 5.106 4.320 -0.000 0.000 0.292 103 A C 0.555 178.007 177.584 -0.219 0.000 1.055 103 A CA 0.739 52.804 52.037 0.046 0.000 0.969 103 A CB 0.060 19.074 19.000 0.024 0.000 1.236 103 A HN 2.024 nan 8.150 nan 0.000 0.534 104 A N -0.183 122.257 122.820 -0.633 0.000 2.608 104 A HA 0.733 5.053 4.320 -0.000 0.000 0.292 104 A C -3.355 173.589 177.584 -1.067 0.000 1.066 104 A CA -1.216 50.281 52.037 -0.900 0.000 0.676 104 A CB 0.393 19.186 19.000 -0.346 0.000 1.277 104 A HN 0.015 nan 8.150 nan 0.000 0.413 105 P HA 0.264 nan 4.420 nan 0.000 0.265 105 P C -0.811 176.379 177.300 -0.184 0.000 1.187 105 P CA 0.658 63.524 63.100 -0.390 0.000 0.766 105 P CB 0.196 31.803 31.700 -0.154 0.000 0.820 106 H N 3.660 122.602 119.070 -0.213 0.000 3.038 106 H HA 0.171 4.727 4.556 0.000 0.000 0.362 106 H C -2.079 173.157 175.328 -0.153 0.000 1.167 106 H CA -1.814 54.114 56.048 -0.200 0.000 1.197 106 H CB 2.254 31.855 29.762 -0.268 0.000 1.840 106 H HN 0.210 nan 8.280 nan 0.000 0.540 107 P HA -0.108 nan 4.420 nan 0.000 0.218 107 P C 1.057 178.522 177.300 0.276 0.000 1.146 107 P CA 1.224 64.255 63.100 -0.115 0.000 0.813 107 P CB 0.002 31.532 31.700 -0.283 0.000 0.778 108 F N -1.063 119.041 119.950 0.256 0.000 2.765 108 F HA 0.205 4.732 4.527 -0.000 0.000 0.302 108 F C 1.227 176.981 175.800 -0.076 0.000 1.111 108 F CA -0.595 57.449 58.000 0.075 0.000 1.359 108 F CB 0.273 39.307 39.000 0.057 0.000 1.097 108 F HN -0.232 nan 8.300 nan 0.000 0.577 109 L N 1.046 122.319 121.223 0.084 0.000 2.317 109 L HA 0.255 4.595 4.340 -0.000 0.000 0.281 109 L C 0.984 177.888 176.870 0.058 0.000 1.024 109 L CA -0.653 54.145 54.840 -0.070 0.000 0.810 109 L CB 1.226 43.139 42.059 -0.244 0.000 1.240 109 L HN 0.155 nan 8.230 nan 0.000 0.427 110 H N 2.409 121.464 119.070 -0.025 0.000 2.672 110 H HA 0.311 4.867 4.556 -0.000 0.000 0.277 110 H C -0.245 175.075 175.328 -0.012 0.000 1.074 110 H CA -0.530 55.515 56.048 -0.006 0.000 1.173 110 H CB 0.637 30.384 29.762 -0.024 0.000 1.558 110 H HN 0.704 nan 8.280 nan 0.000 0.539 111 R N -0.237 120.104 120.500 -0.266 0.000 2.687 111 R HA 0.393 4.733 4.340 -0.000 0.000 0.265 111 R C -2.145 174.095 176.300 -0.099 0.000 1.048 111 R CA -0.939 55.010 56.100 -0.252 0.000 0.884 111 R CB 1.130 31.230 30.300 -0.334 0.000 1.258 111 R HN 0.100 nan 8.270 nan 0.000 0.469 112 Y N -1.324 118.905 120.300 -0.118 0.000 2.689 112 Y HA 0.499 5.049 4.550 -0.000 0.000 0.333 112 Y C -1.636 174.273 175.900 0.015 0.000 1.208 112 Y CA -1.704 56.352 58.100 -0.072 0.000 1.055 112 Y CB 0.605 39.014 38.460 -0.086 0.000 1.304 112 Y HN 0.590 nan 8.280 nan 0.000 0.455 113 Y N 2.820 123.176 120.300 0.092 0.000 2.496 113 Y HA 0.300 4.850 4.550 -0.000 0.000 0.334 113 Y C -0.466 175.453 175.900 0.033 0.000 1.080 113 Y CA -0.524 57.574 58.100 -0.003 0.000 1.355 113 Y CB 0.748 39.183 38.460 -0.042 0.000 1.193 113 Y HN 0.684 nan 8.280 nan 0.000 0.523 114 Q N 7.288 126.995 119.800 -0.155 0.000 2.506 114 Q HA 0.267 4.607 4.340 -0.000 0.000 0.242 114 Q C 0.934 176.626 176.000 -0.513 0.000 1.060 114 Q CA -0.432 55.205 55.803 -0.278 0.000 0.826 114 Q CB 0.958 29.581 28.738 -0.192 0.000 1.169 114 Q HN 0.810 nan 8.270 nan 0.000 0.521 115 R N 1.115 121.101 120.500 -0.857 0.000 2.105 115 R HA -0.203 4.137 4.340 -0.000 0.000 0.239 115 R C 2.117 178.093 176.300 -0.539 0.000 1.135 115 R CA 1.505 56.992 56.100 -1.022 0.000 0.967 115 R CB 0.076 29.504 30.300 -1.454 0.000 0.861 115 R HN 0.584 nan 8.270 nan 0.000 0.442 116 Q N 1.075 120.668 119.800 -0.344 0.000 2.437 116 Q HA -0.125 4.215 4.340 -0.000 0.000 0.210 116 Q C 1.373 177.316 176.000 -0.095 0.000 0.972 116 Q CA 1.398 57.104 55.803 -0.162 0.000 0.903 116 Q CB 0.018 28.688 28.738 -0.112 0.000 0.967 116 Q HN 0.444 nan 8.270 nan 0.000 0.486 117 L N 0.762 121.917 121.223 -0.113 0.000 2.607 117 L HA 0.269 4.609 4.340 -0.000 0.000 0.228 117 L C 0.789 177.653 176.870 -0.010 0.000 1.123 117 L CA -0.192 54.615 54.840 -0.054 0.000 0.890 117 L CB 0.464 42.486 42.059 -0.061 0.000 1.103 117 L HN -0.007 nan 8.230 nan 0.000 0.468 118 S N -0.378 115.324 115.700 0.003 0.000 2.433 118 S HA 0.188 4.658 4.470 -0.000 0.000 0.310 118 S C 1.203 175.872 174.600 0.115 0.000 1.097 118 S CA -0.433 57.819 58.200 0.087 0.000 1.103 118 S CB 1.346 64.649 63.200 0.172 0.000 0.992 118 S HN 0.307 nan 8.310 nan 0.000 0.469 119 S N 2.989 118.745 115.700 0.093 0.000 2.481 119 S HA -0.080 4.389 4.470 -0.000 0.000 0.231 119 S C 1.363 176.021 174.600 0.098 0.000 0.996 119 S CA 1.095 59.345 58.200 0.084 0.000 0.942 119 S CB -0.702 62.532 63.200 0.056 0.000 0.768 119 S HN 0.854 nan 8.310 nan 0.000 0.520 120 T N -2.076 112.552 114.554 0.122 0.000 3.105 120 T HA 0.238 4.588 4.350 -0.000 0.000 0.253 120 T C 0.140 174.930 174.700 0.151 0.000 1.047 120 T CA -0.657 61.510 62.100 0.112 0.000 0.944 120 T CB -0.711 68.216 68.868 0.099 0.000 1.016 120 T HN 0.430 nan 8.240 nan 0.000 0.544 121 Y N 3.091 123.436 120.300 0.076 0.000 2.511 121 Y HA 0.437 4.986 4.550 -0.000 0.000 0.332 121 Y C 0.051 175.986 175.900 0.060 0.000 1.177 121 Y CA -1.199 56.955 58.100 0.089 0.000 1.422 121 Y CB 0.432 38.925 38.460 0.055 0.000 1.271 121 Y HN 0.048 nan 8.280 nan 0.000 0.550 122 R N 4.817 124.912 120.500 -0.675 0.000 2.476 122 R HA 0.169 4.509 4.340 -0.000 0.000 0.305 122 R C -1.518 174.283 176.300 -0.832 0.000 0.965 122 R CA -1.015 54.712 56.100 -0.622 0.000 0.867 122 R CB 1.135 31.293 30.300 -0.237 0.000 1.176 122 R HN 0.654 nan 8.270 nan 0.000 0.447 123 D N 3.377 123.337 120.400 -0.734 0.000 2.317 123 D HA 0.062 4.702 4.640 -0.000 0.000 0.252 123 D C 0.638 176.863 176.300 -0.124 0.000 1.174 123 D CA -0.083 53.716 54.000 -0.336 0.000 0.866 123 D CB 1.123 41.863 40.800 -0.099 0.000 1.127 123 D HN 0.487 nan 8.370 nan 0.000 0.467 124 L N 3.593 124.794 121.223 -0.036 0.000 2.591 124 L HA 0.176 4.516 4.340 -0.000 0.000 0.228 124 L C 0.904 177.786 176.870 0.020 0.000 1.133 124 L CA -0.095 54.743 54.840 -0.002 0.000 0.880 124 L CB -0.165 41.910 42.059 0.027 0.000 1.033 124 L HN 0.486 nan 8.230 nan 0.000 0.450 125 R N 0.787 121.306 120.500 0.032 0.000 3.322 125 R HA -0.213 4.127 4.340 -0.000 0.000 0.253 125 R C -0.039 176.286 176.300 0.042 0.000 0.987 125 R CA 0.702 56.824 56.100 0.038 0.000 0.666 125 R CB -1.594 28.720 30.300 0.022 0.000 1.072 125 R HN 0.288 nan 8.270 nan 0.000 0.447 126 K N -0.302 120.131 120.400 0.056 0.000 2.523 126 K HA 0.509 4.829 4.320 -0.000 0.000 0.257 126 K C -0.159 176.487 176.600 0.076 0.000 0.932 126 K CA -0.191 56.130 56.287 0.057 0.000 0.812 126 K CB 1.880 34.412 32.500 0.053 0.000 1.326 126 K HN 0.124 nan 8.250 nan 0.000 0.433 127 G N 1.012 109.855 108.800 0.072 0.000 2.528 127 G HA2 0.573 4.533 3.960 -0.000 0.000 0.289 127 G HA3 0.573 4.533 3.960 -0.000 0.000 0.289 127 G C -1.304 173.665 174.900 0.115 0.000 1.192 127 G CA -0.536 44.620 45.100 0.094 0.000 0.921 127 G HN 0.441 nan 8.290 nan 0.000 0.512 128 V N 0.367 120.380 119.914 0.165 0.000 2.891 128 V HA 0.697 4.817 4.120 -0.000 0.000 0.304 128 V C -2.167 174.044 176.094 0.196 0.000 1.171 128 V CA -0.929 61.475 62.300 0.174 0.000 0.943 128 V CB 1.882 33.846 31.823 0.235 0.000 1.037 128 V HN 0.889 nan 8.190 nan 0.000 0.427 129 Y N 5.445 125.662 120.300 -0.139 0.000 2.373 129 Y HA 0.797 5.347 4.550 -0.000 0.000 0.336 129 Y C -1.407 174.144 175.900 -0.581 0.000 0.979 129 Y CA -0.874 57.044 58.100 -0.305 0.000 1.080 129 Y CB 2.221 40.577 38.460 -0.174 0.000 1.190 129 Y HN 0.482 nan 8.280 nan 0.000 0.446 130 V N 8.988 127.991 119.914 -1.519 0.000 2.409 130 V HA 0.449 4.569 4.120 -0.000 0.000 0.290 130 V C -2.578 172.587 176.094 -1.548 0.000 1.017 130 V CA -1.545 59.790 62.300 -1.608 0.000 0.841 130 V CB 1.906 32.577 31.823 -1.920 0.000 1.003 130 V HN 0.677 nan 8.190 nan 0.000 0.426 131 P HA 0.401 nan 4.420 nan 0.000 0.270 131 P C -0.991 176.037 177.300 -0.454 0.000 1.551 131 P CA -0.369 62.307 63.100 -0.707 0.000 1.049 131 P CB 0.553 31.937 31.700 -0.528 0.000 1.397 132 Y N 0.707 120.864 120.300 -0.238 0.000 2.230 132 Y HA 0.111 4.661 4.550 -0.000 0.000 0.354 132 Y C 2.522 178.393 175.900 -0.049 0.000 1.343 132 Y CA 0.121 58.160 58.100 -0.102 0.000 1.693 132 Y CB -0.379 38.074 38.460 -0.012 0.000 1.553 132 Y HN 0.177 nan 8.280 nan 0.000 0.599 133 T N -0.540 114.120 114.554 0.177 0.000 2.777 133 T HA -0.199 4.151 4.350 -0.000 0.000 0.266 133 T C 1.705 176.459 174.700 0.089 0.000 1.040 133 T CA 1.714 63.865 62.100 0.086 0.000 1.141 133 T CB -0.172 68.728 68.868 0.053 0.000 0.868 133 T HN 0.537 nan 8.240 nan 0.000 0.444 134 Q N 1.171 121.043 119.800 0.119 0.000 2.061 134 Q HA 0.238 4.578 4.340 -0.000 0.000 0.195 134 Q C 0.969 177.051 176.000 0.137 0.000 0.967 134 Q CA 1.333 57.199 55.803 0.105 0.000 0.829 134 Q CB -0.320 28.468 28.738 0.084 0.000 0.900 134 Q HN 0.476 nan 8.270 nan 0.000 0.450 135 G N -0.830 108.093 108.800 0.205 0.000 2.782 135 G HA2 0.606 4.566 3.960 -0.000 0.000 0.304 135 G HA3 0.606 4.566 3.960 -0.000 0.000 0.304 135 G C -1.663 173.392 174.900 0.259 0.000 1.315 135 G CA -0.402 44.834 45.100 0.227 0.000 0.791 135 G HN 0.257 nan 8.290 nan 0.000 0.519 136 K N -1.321 119.203 120.400 0.206 0.000 2.578 136 K HA 0.589 4.909 4.320 -0.000 0.000 0.287 136 K C -1.570 175.038 176.600 0.014 0.000 1.010 136 K CA -1.050 55.232 56.287 -0.008 0.000 0.889 136 K CB 2.198 34.628 32.500 -0.117 0.000 1.514 136 K HN 0.957 nan 8.250 nan 0.000 0.424 137 W N 0.337 121.531 121.300 -0.176 0.000 3.118 137 W HA 0.617 5.277 4.660 -0.000 0.000 0.328 137 W C -1.566 174.941 176.519 -0.021 0.000 1.239 137 W CA -0.702 56.542 57.345 -0.167 0.000 1.176 137 W CB 1.376 30.557 29.460 -0.465 0.000 1.433 137 W HN 0.758 nan 8.180 nan 0.000 0.562 138 E N 0.948 121.445 120.200 0.495 0.000 2.222 138 E HA 0.681 5.031 4.350 -0.000 0.000 0.267 138 E C -0.422 176.436 176.600 0.429 0.000 0.884 138 E CA -0.317 56.340 56.400 0.429 0.000 0.764 138 E CB 2.033 31.881 29.700 0.247 0.000 1.169 138 E HN 0.799 nan 8.360 nan 0.000 0.413 139 G N 2.411 111.460 108.800 0.414 0.000 2.788 139 G HA2 0.483 4.443 3.960 -0.000 0.000 0.293 139 G HA3 0.483 4.443 3.960 -0.000 0.000 0.293 139 G C -1.247 173.761 174.900 0.181 0.000 1.392 139 G CA -0.740 44.506 45.100 0.242 0.000 0.810 139 G HN 0.482 nan 8.290 nan 0.000 0.508 140 E N -0.051 120.221 120.200 0.120 0.000 2.199 140 E HA 0.430 4.780 4.350 -0.000 0.000 0.265 140 E C -0.573 176.106 176.600 0.132 0.000 0.882 140 E CA -0.506 55.965 56.400 0.117 0.000 0.759 140 E CB 2.616 32.372 29.700 0.094 0.000 1.148 140 E HN 0.236 nan 8.360 nan 0.000 0.412 141 L N 2.104 123.408 121.223 0.135 0.000 2.395 141 L HA 0.632 4.972 4.340 -0.000 0.000 0.269 141 L C 0.703 177.662 176.870 0.148 0.000 1.133 141 L CA 0.036 54.957 54.840 0.134 0.000 0.812 141 L CB 0.915 43.043 42.059 0.114 0.000 1.125 141 L HN 0.716 nan 8.230 nan 0.000 0.452 142 G N 0.323 109.217 108.800 0.157 0.000 2.488 142 G HA2 0.563 4.523 3.960 -0.000 0.000 0.301 142 G HA3 0.563 4.523 3.960 -0.000 0.000 0.301 142 G C -1.298 173.678 174.900 0.127 0.000 1.339 142 G CA -0.050 45.129 45.100 0.132 0.000 0.803 142 G HN 0.594 nan 8.290 nan 0.000 0.482 143 T N -2.017 112.584 114.554 0.078 0.000 2.896 143 T HA 0.781 5.131 4.350 -0.000 0.000 0.297 143 T C -1.569 173.224 174.700 0.155 0.000 1.108 143 T CA -0.609 61.558 62.100 0.111 0.000 1.004 143 T CB 2.971 71.874 68.868 0.059 0.000 1.159 143 T HN 0.673 nan 8.240 nan 0.000 0.499 144 D N -0.053 120.451 120.400 0.173 0.000 2.692 144 D HA 0.335 4.974 4.640 -0.000 0.000 0.290 144 D C -1.007 175.383 176.300 0.149 0.000 1.281 144 D CA -0.627 53.487 54.000 0.190 0.000 0.804 144 D CB 1.899 42.867 40.800 0.279 0.000 1.331 144 D HN 0.684 nan 8.370 nan 0.000 0.432 145 L N 1.116 122.417 121.223 0.130 0.000 2.331 145 L HA 0.485 4.824 4.340 -0.000 0.000 0.278 145 L C -0.168 176.773 176.870 0.118 0.000 1.106 145 L CA -0.550 54.354 54.840 0.108 0.000 0.824 145 L CB 1.153 43.262 42.059 0.082 0.000 1.142 145 L HN 0.074 nan 8.230 nan 0.000 0.443 146 V N 2.160 122.157 119.914 0.139 0.000 2.735 146 V HA 0.589 4.709 4.120 -0.000 0.000 0.310 146 V C -0.256 175.912 176.094 0.122 0.000 1.061 146 V CA -0.437 61.954 62.300 0.151 0.000 0.913 146 V CB 2.111 34.089 31.823 0.259 0.000 1.005 146 V HN 0.853 nan 8.190 nan 0.000 0.428 147 S N 3.467 119.209 115.700 0.071 0.000 2.627 147 S HA 0.739 5.209 4.470 -0.000 0.000 0.283 147 S C -0.872 173.737 174.600 0.015 0.000 1.127 147 S CA -0.605 57.626 58.200 0.052 0.000 0.863 147 S CB 2.045 65.264 63.200 0.031 0.000 1.121 147 S HN 0.555 nan 8.310 nan 0.000 0.479 148 I N 2.392 122.972 120.570 0.015 0.000 2.464 148 I HA 0.276 4.446 4.170 -0.000 0.000 0.277 148 I C -2.091 174.014 176.117 -0.021 0.000 1.040 148 I CA -2.198 59.100 61.300 -0.004 0.000 1.153 148 I CB 1.766 39.773 38.000 0.012 0.000 1.274 148 I HN 0.377 nan 8.210 nan 0.000 0.469 149 P HA -0.208 nan 4.420 nan 0.000 0.217 149 P C 0.527 177.627 177.300 -0.333 0.000 1.158 149 P CA 1.634 64.603 63.100 -0.219 0.000 0.887 149 P CB 0.043 31.578 31.700 -0.275 0.000 0.792 150 H N -1.172 117.922 119.070 0.039 0.000 2.499 150 H HA 0.528 5.084 4.556 -0.000 0.000 0.262 150 H C 0.956 176.314 175.328 0.050 0.000 1.363 150 H CA 0.098 56.173 56.048 0.045 0.000 1.072 150 H CB -0.179 29.607 29.762 0.040 0.000 1.602 150 H HN 0.131 nan 8.280 nan 0.000 0.526 151 G N 0.667 109.525 108.800 0.097 0.000 2.947 151 G HA2 0.345 4.304 3.960 -0.000 0.000 0.293 151 G HA3 0.345 4.304 3.960 -0.000 0.000 0.293 151 G C -2.750 172.205 174.900 0.091 0.000 1.243 151 G CA -1.242 43.916 45.100 0.098 0.000 0.802 151 G HN -0.031 nan 8.290 nan 0.000 0.560 152 P HA 0.163 nan 4.420 nan 0.000 0.269 152 P C -0.491 176.843 177.300 0.057 0.000 1.215 152 P CA -0.161 62.989 63.100 0.083 0.000 0.780 152 P CB 0.536 32.275 31.700 0.064 0.000 0.898 153 N N 1.724 120.456 118.700 0.054 0.000 3.254 153 N HA 0.225 4.965 4.740 -0.000 0.000 0.308 153 N C -0.805 174.723 175.510 0.031 0.000 1.281 153 N CA -0.236 52.836 53.050 0.036 0.000 1.212 153 N CB -0.736 37.772 38.487 0.035 0.000 1.478 153 N HN 0.148 nan 8.380 nan 0.000 0.548 154 V N -2.006 117.924 119.914 0.026 0.000 3.130 154 V HA 0.735 4.855 4.120 -0.000 0.000 0.310 154 V C -0.194 175.911 176.094 0.018 0.000 1.158 154 V CA -0.779 61.531 62.300 0.016 0.000 1.029 154 V CB 1.846 33.668 31.823 -0.002 0.000 1.057 154 V HN 0.084 nan 8.190 nan 0.000 0.436 155 T N 1.581 116.142 114.554 0.012 0.000 2.879 155 T HA 0.728 5.078 4.350 -0.000 0.000 0.290 155 T C -0.794 173.910 174.700 0.007 0.000 0.993 155 T CA -0.363 61.751 62.100 0.024 0.000 0.975 155 T CB 1.560 70.444 68.868 0.027 0.000 0.981 155 T HN 0.795 nan 8.240 nan 0.000 0.439 156 V N 3.024 122.951 119.914 0.021 0.000 2.769 156 V HA 0.566 4.686 4.120 -0.000 0.000 0.312 156 V C 0.091 176.205 176.094 0.034 0.000 1.061 156 V CA -1.159 61.129 62.300 -0.020 0.000 0.931 156 V CB 2.090 33.838 31.823 -0.126 0.000 1.010 156 V HN 0.733 nan 8.190 nan 0.000 0.433 157 R N 2.603 123.109 120.500 0.011 0.000 2.202 157 R HA 0.715 5.055 4.340 -0.000 0.000 0.334 157 R C -0.414 175.920 176.300 0.056 0.000 1.036 157 R CA 0.040 56.169 56.100 0.048 0.000 0.878 157 R CB 0.794 31.111 30.300 0.029 0.000 1.067 157 R HN 0.930 nan 8.270 nan 0.000 0.457 158 A N 4.011 126.913 122.820 0.137 0.000 2.479 158 A HA 0.447 4.767 4.320 -0.000 0.000 0.296 158 A C -1.045 176.673 177.584 0.224 0.000 1.121 158 A CA -1.071 51.077 52.037 0.186 0.000 0.743 158 A CB 1.305 20.508 19.000 0.339 0.000 1.323 158 A HN 0.764 nan 8.150 nan 0.000 0.415 159 N N 0.355 119.189 118.700 0.223 0.000 2.513 159 N HA 0.407 5.147 4.740 -0.000 0.000 0.268 159 N C -0.945 174.712 175.510 0.245 0.000 1.180 159 N CA 0.620 53.790 53.050 0.200 0.000 0.948 159 N CB 0.643 39.233 38.487 0.172 0.000 1.083 159 N HN 0.507 nan 8.380 nan 0.000 0.455 160 I N 0.856 121.506 120.570 0.133 0.000 2.534 160 I HA 0.316 4.486 4.170 -0.000 0.000 0.288 160 I C -0.413 175.695 176.117 -0.016 0.000 1.077 160 I CA -0.987 60.286 61.300 -0.045 0.000 1.051 160 I CB 1.979 39.889 38.000 -0.150 0.000 1.234 160 I HN 0.365 nan 8.210 nan 0.000 0.425 161 A N 5.015 127.762 122.820 -0.122 0.000 2.260 161 A HA 0.779 5.098 4.320 -0.000 0.000 0.312 161 A C 0.168 177.621 177.584 -0.219 0.000 1.321 161 A CA -0.446 51.530 52.037 -0.101 0.000 0.928 161 A CB 0.584 19.518 19.000 -0.111 0.000 1.158 161 A HN 0.794 nan 8.150 nan 0.000 0.542 162 A N 3.986 126.778 122.820 -0.048 0.000 2.343 162 A HA 0.537 4.857 4.320 -0.000 0.000 0.305 162 A C 0.096 177.632 177.584 -0.080 0.000 1.308 162 A CA -0.310 51.719 52.037 -0.013 0.000 0.949 162 A CB -0.440 18.597 19.000 0.061 0.000 1.148 162 A HN 0.772 nan 8.150 nan 0.000 0.545 163 I N 3.451 123.924 120.570 -0.163 0.000 2.517 163 I HA 0.050 4.220 4.170 -0.000 0.000 0.285 163 I C 1.554 177.677 176.117 0.010 0.000 1.106 163 I CA 0.387 61.614 61.300 -0.120 0.000 1.402 163 I CB 0.999 38.883 38.000 -0.193 0.000 1.399 163 I HN 0.845 nan 8.210 nan 0.000 0.535 164 T N 1.108 115.694 114.554 0.054 0.000 2.990 164 T HA 0.297 4.647 4.350 -0.000 0.000 0.249 164 T C 0.476 175.224 174.700 0.079 0.000 1.039 164 T CA -0.098 62.025 62.100 0.038 0.000 1.036 164 T CB 0.289 69.175 68.868 0.029 0.000 0.994 164 T HN 0.561 nan 8.240 nan 0.000 0.489 165 E N 0.861 121.146 120.200 0.141 0.000 2.343 165 E HA 0.602 4.952 4.350 -0.000 0.000 0.278 165 E C -1.448 175.290 176.600 0.230 0.000 0.910 165 E CA -0.833 55.666 56.400 0.164 0.000 0.757 165 E CB 2.465 32.239 29.700 0.124 0.000 1.218 165 E HN 0.386 nan 8.360 nan 0.000 0.435 166 S N 1.187 117.036 115.700 0.248 0.000 2.570 166 S HA 0.598 5.068 4.470 -0.000 0.000 0.270 166 S C -1.661 173.083 174.600 0.240 0.000 1.149 166 S CA -1.001 57.354 58.200 0.257 0.000 0.837 166 S CB 2.216 65.570 63.200 0.256 0.000 1.124 166 S HN 0.438 nan 8.310 nan 0.000 0.465 167 D N 0.567 121.102 120.400 0.225 0.000 2.575 167 D HA 0.345 4.985 4.640 -0.000 0.000 0.250 167 D C -0.704 175.722 176.300 0.209 0.000 1.279 167 D CA -0.345 53.770 54.000 0.192 0.000 0.925 167 D CB 0.757 41.648 40.800 0.152 0.000 1.261 167 D HN 0.741 nan 8.370 nan 0.000 0.567 168 K N 2.151 122.675 120.400 0.208 0.000 3.069 168 K HA -0.251 4.069 4.320 -0.000 0.000 0.267 168 K C 0.265 177.001 176.600 0.227 0.000 1.082 168 K CA 0.542 56.950 56.287 0.200 0.000 0.782 168 K CB -1.361 31.234 32.500 0.159 0.000 1.230 168 K HN 0.417 nan 8.250 nan 0.000 0.488 169 F N 0.261 120.238 119.950 0.045 0.000 2.289 169 F HA 0.253 4.780 4.527 -0.000 0.000 0.280 169 F C 0.758 176.511 175.800 -0.078 0.000 1.045 169 F CA 0.090 58.061 58.000 -0.049 0.000 1.236 169 F CB 0.192 39.087 39.000 -0.174 0.000 1.116 169 F HN -0.050 nan 8.300 nan 0.000 0.550 170 F N 1.867 121.747 119.950 -0.116 0.000 2.496 170 F HA 0.239 4.765 4.527 -0.000 0.000 0.344 170 F C 0.115 175.803 175.800 -0.187 0.000 1.155 170 F CA 0.017 57.770 58.000 -0.410 0.000 1.302 170 F CB 0.206 38.971 39.000 -0.391 0.000 1.159 170 F HN -0.238 nan 8.300 nan 0.000 0.595 171 I N 2.128 122.508 120.570 -0.316 0.000 2.406 171 I HA 0.134 4.303 4.170 -0.000 0.000 0.290 171 I C -0.099 175.737 176.117 -0.469 0.000 0.999 171 I CA -0.628 60.500 61.300 -0.287 0.000 1.124 171 I CB 1.475 39.270 38.000 -0.341 0.000 1.289 171 I HN 0.585 nan 8.210 nan 0.000 0.441 172 N N 4.691 122.905 118.700 -0.811 0.000 2.411 172 N HA 0.055 4.795 4.740 -0.000 0.000 0.265 172 N C 1.037 176.231 175.510 -0.526 0.000 1.266 172 N CA 1.007 53.405 53.050 -1.088 0.000 0.889 172 N CB 0.422 38.087 38.487 -1.371 0.000 1.069 172 N HN 1.000 nan 8.380 nan 0.000 0.476 173 G N 1.817 110.381 108.800 -0.392 0.000 2.159 173 G HA2 -0.338 3.622 3.960 -0.000 0.000 0.256 173 G HA3 -0.338 3.622 3.960 -0.000 0.000 0.256 173 G C 0.881 175.641 174.900 -0.233 0.000 0.977 173 G CA 0.579 45.526 45.100 -0.256 0.000 0.652 173 G HN 0.747 nan 8.290 nan 0.000 0.531 174 S N -0.177 115.312 115.700 -0.353 0.000 2.453 174 S HA 0.031 4.501 4.470 -0.000 0.000 0.231 174 S C 1.402 175.830 174.600 -0.287 0.000 1.005 174 S CA 1.322 59.313 58.200 -0.348 0.000 0.949 174 S CB -0.170 62.542 63.200 -0.814 0.000 0.774 174 S HN 1.589 nan 8.310 nan 0.000 0.510 175 N N 0.299 118.800 118.700 -0.332 0.000 2.948 175 N HA -0.118 4.622 4.740 -0.000 0.000 0.239 175 N C -0.366 174.877 175.510 -0.446 0.000 0.954 175 N CA 1.486 54.367 53.050 -0.282 0.000 0.941 175 N CB -1.828 36.555 38.487 -0.174 0.000 1.101 175 N HN 0.883 nan 8.380 nan 0.000 0.579 176 W N -0.515 120.521 121.300 -0.440 0.000 2.639 176 W HA 0.698 5.359 4.660 0.000 0.000 0.347 176 W C 0.161 176.586 176.519 -0.156 0.000 1.067 176 W CA -0.603 56.511 57.345 -0.386 0.000 1.218 176 W CB 0.524 29.796 29.460 -0.314 0.000 1.393 176 W HN -0.044 nan 8.180 nan 0.000 0.557 177 E N 1.018 121.381 120.200 0.273 0.000 2.630 177 E HA 0.347 4.697 4.350 -0.000 0.000 0.218 177 E C 0.488 177.350 176.600 0.436 0.000 0.977 177 E CA -0.039 56.477 56.400 0.192 0.000 1.038 177 E CB 1.446 31.127 29.700 -0.032 0.000 1.051 177 E HN 0.634 nan 8.360 nan 0.000 0.487 178 G N 0.173 109.282 108.800 0.515 0.000 2.600 178 G HA2 0.619 4.579 3.960 -0.000 0.000 0.293 178 G HA3 0.619 4.579 3.960 -0.000 0.000 0.293 178 G C -1.808 173.212 174.900 0.198 0.000 1.408 178 G CA -0.685 44.624 45.100 0.350 0.000 0.782 178 G HN 0.061 nan 8.290 nan 0.000 0.482 179 I N -0.424 120.238 120.570 0.154 0.000 2.647 179 I HA 0.663 4.833 4.170 -0.000 0.000 0.295 179 I C -1.611 174.618 176.117 0.188 0.000 1.078 179 I CA -1.223 60.117 61.300 0.067 0.000 1.048 179 I CB 2.162 40.276 38.000 0.190 0.000 1.239 179 I HN 0.437 nan 8.210 nan 0.000 0.421 180 L N 7.600 128.855 121.223 0.053 0.000 2.313 180 L HA 0.615 4.955 4.340 -0.000 0.000 0.273 180 L C 0.013 176.874 176.870 -0.015 0.000 1.028 180 L CA -0.067 54.772 54.840 -0.001 0.000 0.871 180 L CB 0.962 42.874 42.059 -0.245 0.000 1.242 180 L HN 0.632 nan 8.230 nan 0.000 0.434 181 G N 5.062 113.920 108.800 0.097 0.000 2.372 181 G HA2 0.353 4.313 3.960 -0.000 0.000 0.286 181 G HA3 0.353 4.313 3.960 -0.000 0.000 0.286 181 G C 0.477 175.394 174.900 0.029 0.000 1.153 181 G CA -0.365 44.787 45.100 0.087 0.000 0.985 181 G HN 0.723 nan 8.290 nan 0.000 0.429 182 L N 1.999 123.196 121.223 -0.043 0.000 2.607 182 L HA 0.250 4.590 4.340 -0.000 0.000 0.228 182 L C 1.875 178.744 176.870 -0.001 0.000 1.123 182 L CA -0.146 54.635 54.840 -0.099 0.000 0.890 182 L CB -0.104 41.707 42.059 -0.413 0.000 1.103 182 L HN 0.580 nan 8.230 nan 0.000 0.468 183 A N -0.941 121.854 122.820 -0.040 0.000 2.275 183 A HA 0.422 4.742 4.320 -0.000 0.000 0.282 183 A C -0.619 176.757 177.584 -0.346 0.000 1.275 183 A CA -0.217 51.626 52.037 -0.323 0.000 0.842 183 A CB 0.046 18.918 19.000 -0.213 0.000 1.280 183 A HN 0.093 nan 8.150 nan 0.000 0.508 184 Y N -1.534 118.665 120.300 -0.170 0.000 2.298 184 Y HA 0.403 4.953 4.550 -0.000 0.000 0.329 184 Y C 1.702 177.589 175.900 -0.023 0.000 1.293 184 Y CA 0.246 58.312 58.100 -0.056 0.000 1.388 184 Y CB 0.684 39.116 38.460 -0.045 0.000 1.309 184 Y HN 0.672 nan 8.280 nan 0.000 0.544 185 A N 0.627 123.562 122.820 0.192 0.000 1.986 185 A HA -0.272 4.048 4.320 -0.000 0.000 0.220 185 A C 2.027 179.659 177.584 0.079 0.000 1.171 185 A CA 2.031 54.135 52.037 0.111 0.000 0.640 185 A CB -0.848 18.213 19.000 0.102 0.000 0.811 185 A HN 0.968 nan 8.150 nan 0.000 0.451 186 E N 0.115 120.373 120.200 0.097 0.000 2.130 186 E HA -0.210 4.140 4.350 -0.000 0.000 0.196 186 E C 1.530 178.164 176.600 0.056 0.000 0.998 186 E CA 1.653 58.098 56.400 0.075 0.000 0.806 186 E CB -0.281 29.481 29.700 0.104 0.000 0.738 186 E HN 0.851 nan 8.360 nan 0.000 0.459 187 I N -2.516 118.060 120.570 0.010 0.000 3.904 187 I HA 0.397 4.567 4.170 -0.000 0.000 0.333 187 I C 0.445 176.519 176.117 -0.072 0.000 1.361 187 I CA -0.571 60.684 61.300 -0.076 0.000 1.116 187 I CB 0.475 38.287 38.000 -0.314 0.000 1.028 187 I HN -0.085 nan 8.210 nan 0.000 0.398 188 A N 1.521 124.330 122.820 -0.018 0.000 2.388 188 A HA 0.640 4.960 4.320 -0.000 0.000 0.257 188 A C -0.047 177.525 177.584 -0.019 0.000 1.095 188 A CA -0.261 51.776 52.037 0.000 0.000 0.791 188 A CB 0.384 19.412 19.000 0.047 0.000 1.029 188 A HN 0.413 nan 8.150 nan 0.000 0.489 189 R N 1.873 122.350 120.500 -0.039 0.000 2.540 189 R HA 0.469 4.809 4.340 -0.000 0.000 0.287 189 R C -1.778 174.529 176.300 0.011 0.000 0.980 189 R CA -2.130 53.935 56.100 -0.059 0.000 0.966 189 R CB 0.866 31.060 30.300 -0.177 0.000 1.106 189 R HN 0.514 nan 8.270 nan 0.000 0.480 190 P HA -0.055 nan 4.420 nan 0.000 0.225 190 P C -0.872 176.429 177.300 0.002 0.000 1.156 190 P CA 1.029 64.132 63.100 0.005 0.000 0.787 190 P CB 0.341 32.057 31.700 0.027 0.000 0.802 191 D N -2.180 118.228 120.400 0.013 0.000 2.713 191 D HA 0.060 4.700 4.640 -0.000 0.000 0.306 191 D C -0.181 176.133 176.300 0.023 0.000 1.299 191 D CA -0.634 53.374 54.000 0.014 0.000 0.823 191 D CB -0.417 40.392 40.800 0.015 0.000 1.353 191 D HN -0.301 nan 8.370 nan 0.000 0.447 192 D N -0.818 119.596 120.400 0.024 0.000 2.392 192 D HA -0.100 4.540 4.640 -0.000 0.000 0.228 192 D C 1.236 177.558 176.300 0.036 0.000 1.003 192 D CA 0.892 54.911 54.000 0.033 0.000 0.917 192 D CB -0.410 40.407 40.800 0.030 0.000 0.890 192 D HN 0.296 nan 8.370 nan 0.000 0.532 193 S N -0.731 114.989 115.700 0.032 0.000 2.527 193 S HA -0.007 4.463 4.470 -0.000 0.000 0.222 193 S C 0.806 175.431 174.600 0.042 0.000 0.985 193 S CA -0.557 57.663 58.200 0.033 0.000 0.921 193 S CB -0.414 62.801 63.200 0.026 0.000 0.772 193 S HN 0.229 nan 8.310 nan 0.000 0.529 194 L N 3.265 124.519 121.223 0.052 0.000 2.334 194 L HA 0.379 4.719 4.340 -0.000 0.000 0.286 194 L C 0.156 177.073 176.870 0.078 0.000 1.108 194 L CA -0.260 54.621 54.840 0.068 0.000 0.875 194 L CB 0.222 42.329 42.059 0.081 0.000 1.246 194 L HN 0.270 nan 8.230 nan 0.000 0.439 195 E N 6.312 126.554 120.200 0.070 0.000 2.493 195 E HA 0.062 4.411 4.350 -0.000 0.000 0.255 195 E C -2.145 174.510 176.600 0.093 0.000 0.999 195 E CA -1.295 55.145 56.400 0.068 0.000 0.934 195 E CB 0.561 30.286 29.700 0.041 0.000 0.940 195 E HN 0.423 nan 8.360 nan 0.000 0.473 196 P HA -0.027 nan 4.420 nan 0.000 0.272 196 P C -0.047 177.327 177.300 0.124 0.000 1.230 196 P CA -0.234 62.948 63.100 0.137 0.000 0.788 196 P CB 0.381 32.151 31.700 0.116 0.000 0.949 197 F N 1.631 121.598 119.950 0.028 0.000 2.065 197 F HA -0.244 4.283 4.527 -0.000 0.000 0.298 197 F C 1.974 177.737 175.800 -0.063 0.000 1.112 197 F CA 1.596 59.557 58.000 -0.065 0.000 1.212 197 F CB -0.787 38.058 39.000 -0.259 0.000 0.975 197 F HN 0.212 nan 8.300 nan 0.000 0.476 198 F N 1.276 121.125 119.950 -0.168 0.000 2.216 198 F HA -0.206 4.321 4.527 -0.000 0.000 0.300 198 F C 2.364 178.035 175.800 -0.214 0.000 1.085 198 F CA 2.029 59.889 58.000 -0.234 0.000 1.326 198 F CB -0.580 38.386 39.000 -0.056 0.000 1.027 198 F HN 0.056 nan 8.300 nan 0.000 0.497 199 D N -0.868 119.530 120.400 -0.003 0.000 2.117 199 D HA -0.150 4.490 4.640 -0.000 0.000 0.198 199 D C 2.350 178.555 176.300 -0.160 0.000 0.982 199 D CA 1.594 55.584 54.000 -0.017 0.000 0.828 199 D CB -0.084 40.748 40.800 0.052 0.000 0.967 199 D HN 0.252 nan 8.370 nan 0.000 0.464 200 S N 0.960 116.519 115.700 -0.236 0.000 2.368 200 S HA -0.139 4.331 4.470 -0.000 0.000 0.225 200 S C 1.936 176.301 174.600 -0.392 0.000 1.030 200 S CA 0.365 58.404 58.200 -0.268 0.000 0.999 200 S CB -0.236 62.812 63.200 -0.254 0.000 0.844 200 S HN 0.162 nan 8.310 nan 0.000 0.459 201 L N 1.936 122.763 121.223 -0.660 0.000 2.012 201 L HA -0.056 4.284 4.340 -0.000 0.000 0.210 201 L C 2.155 178.740 176.870 -0.475 0.000 1.073 201 L CA 1.711 56.143 54.840 -0.680 0.000 0.748 201 L CB -0.718 40.737 42.059 -1.007 0.000 0.891 201 L HN 0.136 nan 8.230 nan 0.000 0.431 202 V N -0.202 119.432 119.914 -0.466 0.000 2.427 202 V HA -0.259 3.861 4.120 -0.000 0.000 0.248 202 V C 2.636 178.615 176.094 -0.191 0.000 1.051 202 V CA 2.003 64.133 62.300 -0.282 0.000 1.048 202 V CB -0.688 31.035 31.823 -0.167 0.000 0.666 202 V HN 0.536 nan 8.190 nan 0.000 0.456 203 K N -0.192 120.103 120.400 -0.174 0.000 2.097 203 K HA -0.179 4.141 4.320 -0.000 0.000 0.205 203 K C 2.078 178.585 176.600 -0.155 0.000 1.050 203 K CA 1.461 57.669 56.287 -0.131 0.000 0.938 203 K CB -0.013 32.428 32.500 -0.098 0.000 0.718 203 K HN 0.509 nan 8.250 nan 0.000 0.442 204 Q N -0.064 119.628 119.800 -0.180 0.000 2.408 204 Q HA 0.006 4.346 4.340 -0.000 0.000 0.205 204 Q C 0.439 176.327 176.000 -0.186 0.000 0.919 204 Q CA 0.799 56.503 55.803 -0.164 0.000 0.932 204 Q CB 0.952 29.604 28.738 -0.144 0.000 1.058 204 Q HN 0.383 nan 8.270 nan 0.000 0.517 205 T N -4.126 110.297 114.554 -0.219 0.000 2.742 205 T HA 0.279 4.629 4.350 -0.000 0.000 0.282 205 T C -0.043 174.489 174.700 -0.280 0.000 1.025 205 T CA -0.749 61.229 62.100 -0.204 0.000 1.020 205 T CB 0.907 69.705 68.868 -0.116 0.000 1.317 205 T HN 0.026 nan 8.240 nan 0.000 0.538 206 H N -1.023 118.025 119.070 -0.036 0.000 2.529 206 H HA 0.476 5.032 4.556 -0.000 0.000 0.277 206 H C 0.271 175.595 175.328 -0.006 0.000 1.004 206 H CA -0.213 55.826 56.048 -0.015 0.000 1.167 206 H CB 0.031 29.793 29.762 0.000 0.000 1.445 206 H HN 0.268 nan 8.280 nan 0.000 0.554 207 V N 3.271 123.210 119.914 0.042 0.000 2.540 207 V HA 0.001 4.121 4.120 -0.000 0.000 0.297 207 V C -1.761 174.361 176.094 0.047 0.000 1.024 207 V CA -1.325 60.996 62.300 0.036 0.000 1.105 207 V CB 0.476 32.270 31.823 -0.047 0.000 0.938 207 V HN 0.209 nan 8.190 nan 0.000 0.482 208 P HA 0.006 nan 4.420 nan 0.000 0.266 208 P C 0.001 177.408 177.300 0.177 0.000 1.193 208 P CA -0.082 63.093 63.100 0.125 0.000 0.770 208 P CB 0.259 32.040 31.700 0.135 0.000 0.836 209 N N 3.093 121.906 118.700 0.188 0.000 3.103 209 N HA 0.190 4.930 4.740 -0.000 0.000 0.305 209 N C -0.876 174.819 175.510 0.309 0.000 1.232 209 N CA 0.309 53.546 53.050 0.312 0.000 1.190 209 N CB -1.160 37.466 38.487 0.231 0.000 1.461 209 N HN 0.339 nan 8.380 nan 0.000 0.538 210 L N 1.388 122.829 121.223 0.362 0.000 2.672 210 L HA 0.575 4.915 4.340 -0.000 0.000 0.256 210 L C -1.884 175.100 176.870 0.190 0.000 0.946 210 L CA -0.918 53.999 54.840 0.128 0.000 0.889 210 L CB 1.014 43.099 42.059 0.044 0.000 1.441 210 L HN 0.134 nan 8.230 nan 0.000 0.418 211 F N 1.096 120.988 119.950 -0.096 0.000 2.645 211 F HA 0.903 5.430 4.527 -0.000 0.000 0.310 211 F C -1.068 174.668 175.800 -0.108 0.000 1.102 211 F CA -0.419 57.514 58.000 -0.111 0.000 0.952 211 F CB 1.734 40.603 39.000 -0.218 0.000 1.326 211 F HN 0.490 nan 8.300 nan 0.000 0.456 212 S N 2.131 117.869 115.700 0.062 0.000 2.548 212 S HA 0.863 5.332 4.470 -0.000 0.000 0.286 212 S C -1.550 173.114 174.600 0.107 0.000 1.098 212 S CA -0.834 57.303 58.200 -0.104 0.000 0.930 212 S CB 1.914 64.895 63.200 -0.365 0.000 1.070 212 S HN 0.867 nan 8.310 nan 0.000 0.480 213 L N 1.851 123.113 121.223 0.064 0.000 2.362 213 L HA 0.576 4.916 4.340 -0.000 0.000 0.275 213 L C -0.432 176.560 176.870 0.203 0.000 0.998 213 L CA -0.415 54.513 54.840 0.147 0.000 0.820 213 L CB 2.073 44.217 42.059 0.142 0.000 1.270 213 L HN 0.782 nan 8.230 nan 0.000 0.415 214 Q N 4.852 124.766 119.800 0.190 0.000 2.401 214 Q HA 0.473 4.812 4.340 -0.000 0.000 0.260 214 Q C -1.692 174.263 176.000 -0.075 0.000 1.034 214 Q CA -0.534 55.355 55.803 0.144 0.000 0.737 214 Q CB 1.290 30.088 28.738 0.101 0.000 1.227 214 Q HN 0.625 nan 8.270 nan 0.000 0.488 215 L N 3.224 124.341 121.223 -0.178 0.000 2.275 215 L HA 0.478 4.818 4.340 -0.000 0.000 0.288 215 L C -0.591 176.094 176.870 -0.309 0.000 1.046 215 L CA -0.826 53.703 54.840 -0.518 0.000 0.805 215 L CB 1.292 42.943 42.059 -0.681 0.000 1.193 215 L HN 0.648 nan 8.230 nan 0.000 0.426 216 c N 3.227 121.677 118.600 -0.251 0.000 2.225 216 c HA 0.486 5.056 4.570 -0.000 0.000 0.323 216 c C 1.069 175.186 174.090 0.044 0.000 1.164 216 c CA -0.962 55.331 56.329 -0.061 0.000 1.565 216 c CB 0.095 42.581 42.510 -0.039 0.000 2.124 216 c HN 0.926 nan 8.230 nan 0.000 0.461 217 G N 1.861 110.680 108.800 0.031 0.000 2.403 217 G HA2 0.446 4.406 3.960 -0.000 0.000 0.259 217 G HA3 0.446 4.406 3.960 -0.000 0.000 0.259 217 G C 0.816 175.651 174.900 -0.109 0.000 1.244 217 G CA 0.259 45.374 45.100 0.026 0.000 0.849 217 G HN 0.960 nan 8.290 nan 0.000 0.532 218 A N 1.193 123.865 122.820 -0.248 0.000 2.014 218 A HA 0.401 4.720 4.320 -0.000 0.000 0.218 218 A C 2.185 179.383 177.584 -0.642 0.000 1.163 218 A CA 1.698 53.389 52.037 -0.576 0.000 0.652 218 A CB -0.459 17.954 19.000 -0.978 0.000 0.808 218 A HN 2.289 nan 8.150 nan 0.000 0.449 219 G N -2.501 106.095 108.800 -0.340 0.000 2.195 219 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.246 219 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.246 219 G C 0.121 175.120 174.900 0.166 0.000 0.984 219 G CA 0.404 45.477 45.100 -0.045 0.000 0.633 219 G HN 1.381 nan 8.290 nan 0.000 0.525 220 F N -1.835 118.161 119.950 0.076 0.000 2.685 220 F HA 0.812 5.339 4.527 -0.000 0.000 0.315 220 F C -2.921 172.889 175.800 0.016 0.000 1.126 220 F CA -3.093 54.935 58.000 0.048 0.000 0.950 220 F CB 0.175 39.196 39.000 0.036 0.000 1.360 220 F HN -0.061 nan 8.300 nan 0.000 0.469 221 P HA 0.387 nan 4.420 nan 0.000 0.271 221 P C -1.122 176.257 177.300 0.131 0.000 1.216 221 P CA -0.070 63.080 63.100 0.084 0.000 0.776 221 P CB 0.792 32.522 31.700 0.051 0.000 0.881 222 L N 3.181 124.428 121.223 0.041 0.000 2.313 222 L HA 0.390 4.730 4.340 -0.000 0.000 0.283 222 L C 0.774 177.662 176.870 0.030 0.000 1.013 222 L CA -0.936 53.935 54.840 0.052 0.000 0.816 222 L CB 1.325 43.381 42.059 -0.006 0.000 1.236 222 L HN 0.420 nan 8.230 nan 0.000 0.419 223 N N 1.485 120.208 118.700 0.039 0.000 2.327 223 N HA 0.026 4.766 4.740 -0.000 0.000 0.257 223 N C 0.643 176.154 175.510 0.003 0.000 1.281 223 N CA -0.462 52.596 53.050 0.014 0.000 0.942 223 N CB 0.394 38.889 38.487 0.013 0.000 1.199 223 N HN 0.619 nan 8.380 nan 0.000 0.532 224 Q N -0.492 119.302 119.800 -0.011 0.000 2.029 224 Q HA -0.278 4.062 4.340 -0.000 0.000 0.209 224 Q C 1.671 177.667 176.000 -0.007 0.000 0.999 224 Q CA 3.065 58.857 55.803 -0.020 0.000 0.857 224 Q CB -0.343 28.375 28.738 -0.034 0.000 0.926 224 Q HN 0.828 nan 8.270 nan 0.000 0.415 225 S N -0.456 115.242 115.700 -0.003 0.000 2.368 225 S HA -0.172 4.298 4.470 -0.000 0.000 0.224 225 S C 1.676 176.287 174.600 0.018 0.000 1.029 225 S CA 1.239 59.441 58.200 0.004 0.000 0.988 225 S CB -0.391 62.810 63.200 0.002 0.000 0.838 225 S HN 0.443 nan 8.310 nan 0.000 0.462 226 E N 0.651 120.866 120.200 0.025 0.000 2.058 226 E HA -0.091 4.259 4.350 -0.000 0.000 0.194 226 E C 2.146 178.767 176.600 0.034 0.000 0.997 226 E CA 1.263 57.686 56.400 0.040 0.000 0.801 226 E CB -0.413 29.325 29.700 0.062 0.000 0.746 226 E HN 0.373 nan 8.360 nan 0.000 0.450 227 V N 1.038 120.968 119.914 0.025 0.000 2.759 227 V HA -0.174 3.946 4.120 -0.000 0.000 0.256 227 V C 1.810 177.932 176.094 0.047 0.000 1.080 227 V CA 1.254 63.567 62.300 0.021 0.000 1.101 227 V CB -0.147 31.683 31.823 0.010 0.000 0.698 227 V HN 0.242 nan 8.190 nan 0.000 0.477 228 L N -0.404 120.849 121.223 0.051 0.000 2.270 228 L HA 0.122 4.462 4.340 -0.000 0.000 0.210 228 L C 2.396 179.301 176.870 0.058 0.000 1.104 228 L CA 1.163 56.048 54.840 0.075 0.000 0.804 228 L CB -0.458 41.633 42.059 0.053 0.000 0.937 228 L HN 0.378 nan 8.230 nan 0.000 0.450 229 A N -1.567 121.276 122.820 0.038 0.000 2.220 229 A HA 0.088 4.408 4.320 -0.000 0.000 0.211 229 A C 1.248 178.845 177.584 0.022 0.000 1.176 229 A CA 0.051 52.106 52.037 0.030 0.000 0.834 229 A CB 0.084 19.100 19.000 0.026 0.000 0.868 229 A HN 0.218 nan 8.150 nan 0.000 0.488 230 S N -0.050 115.662 115.700 0.021 0.000 2.584 230 S HA 0.445 4.915 4.470 -0.000 0.000 0.273 230 S C -0.143 174.454 174.600 -0.004 0.000 1.311 230 S CA -0.374 57.834 58.200 0.014 0.000 1.034 230 S CB 0.839 64.048 63.200 0.016 0.000 0.939 230 S HN 0.199 nan 8.310 nan 0.000 0.513 231 V N 4.850 124.759 119.914 -0.007 0.000 2.455 231 V HA 0.342 4.462 4.120 -0.000 0.000 0.273 231 V C 1.465 177.559 176.094 0.000 0.000 1.045 231 V CA 0.429 62.717 62.300 -0.020 0.000 0.976 231 V CB 0.868 32.677 31.823 -0.023 0.000 0.993 231 V HN 1.114 nan 8.190 nan 0.000 0.475 232 G N 2.867 111.675 108.800 0.013 0.000 2.838 232 G HA2 0.545 4.505 3.960 -0.000 0.000 0.210 232 G HA3 0.545 4.505 3.960 -0.000 0.000 0.210 232 G C 0.561 175.498 174.900 0.062 0.000 1.153 232 G CA 0.640 45.821 45.100 0.136 0.000 0.778 232 G HN 1.254 nan 8.290 nan 0.000 0.539 233 G N -1.126 107.662 108.800 -0.020 0.000 2.332 233 G HA2 0.385 4.345 3.960 -0.000 0.000 0.265 233 G HA3 0.385 4.345 3.960 -0.000 0.000 0.265 233 G C -1.318 173.554 174.900 -0.046 0.000 1.329 233 G CA -0.048 45.011 45.100 -0.069 0.000 0.949 233 G HN 0.660 nan 8.290 nan 0.000 0.476 234 S N -0.438 115.245 115.700 -0.028 0.000 2.541 234 S HA 0.710 5.180 4.470 -0.000 0.000 0.280 234 S C -0.543 174.085 174.600 0.048 0.000 1.112 234 S CA -0.423 57.786 58.200 0.015 0.000 0.925 234 S CB 1.746 64.969 63.200 0.038 0.000 1.067 234 S HN 0.957 nan 8.310 nan 0.000 0.479 235 M N 4.362 123.989 119.600 0.046 0.000 2.046 235 M HA 0.505 4.985 4.480 -0.000 0.000 0.309 235 M C -1.829 174.516 176.300 0.075 0.000 0.935 235 M CA -0.648 54.687 55.300 0.058 0.000 0.915 235 M CB 0.284 32.880 32.600 -0.006 0.000 1.474 235 M HN 0.454 nan 8.290 nan 0.000 0.415 236 I N 6.799 127.426 120.570 0.095 0.000 2.297 236 I HA 0.292 4.461 4.170 -0.000 0.000 0.291 236 I C -0.223 175.899 176.117 0.010 0.000 1.033 236 I CA -0.379 60.922 61.300 0.002 0.000 1.253 236 I CB 0.525 38.483 38.000 -0.071 0.000 1.396 236 I HN 0.754 nan 8.210 nan 0.000 0.476 237 I N 5.514 126.103 120.570 0.031 0.000 2.312 237 I HA 0.352 4.522 4.170 -0.000 0.000 0.291 237 I C 1.152 177.315 176.117 0.075 0.000 1.031 237 I CA 0.067 61.456 61.300 0.148 0.000 1.293 237 I CB 1.004 39.104 38.000 0.168 0.000 1.403 237 I HN 0.877 nan 8.210 nan 0.000 0.484 238 G N 3.968 112.858 108.800 0.149 0.000 2.141 238 G HA2 -0.073 3.887 3.960 -0.000 0.000 0.231 238 G HA3 -0.073 3.887 3.960 -0.000 0.000 0.231 238 G C 0.175 175.064 174.900 -0.018 0.000 0.984 238 G CA -0.222 44.944 45.100 0.110 0.000 0.660 238 G HN 1.144 nan 8.290 nan 0.000 0.525 239 G N -1.266 107.393 108.800 -0.234 0.000 2.489 239 G HA2 0.632 4.592 3.960 -0.000 0.000 0.305 239 G HA3 0.632 4.592 3.960 -0.000 0.000 0.305 239 G C -1.516 173.232 174.900 -0.254 0.000 1.311 239 G CA -0.466 44.443 45.100 -0.318 0.000 0.813 239 G HN 0.782 nan 8.290 nan 0.000 0.480 240 I N 1.039 121.635 120.570 0.043 0.000 2.466 240 I HA 0.314 4.484 4.170 -0.000 0.000 0.289 240 I C -1.341 175.112 176.117 0.559 0.000 1.026 240 I CA -0.662 60.822 61.300 0.308 0.000 1.078 240 I CB 2.258 40.472 38.000 0.358 0.000 1.249 240 I HN 0.345 nan 8.210 nan 0.000 0.429 241 D N 5.519 126.254 120.400 0.559 0.000 2.373 241 D HA 0.203 4.843 4.640 -0.000 0.000 0.227 241 D C 0.911 177.468 176.300 0.428 0.000 1.091 241 D CA -0.205 54.082 54.000 0.478 0.000 0.840 241 D CB 0.845 41.844 40.800 0.331 0.000 1.060 241 D HN 0.599 nan 8.370 nan 0.000 0.502 242 H N 1.344 120.518 119.070 0.173 0.000 2.518 242 H HA -0.101 4.455 4.556 -0.000 0.000 0.289 242 H C 1.902 177.049 175.328 -0.302 0.000 1.051 242 H CA 0.871 56.871 56.048 -0.081 0.000 1.280 242 H CB 0.570 30.279 29.762 -0.089 0.000 1.380 242 H HN 0.348 nan 8.280 nan 0.000 0.566 243 S N 0.732 116.412 115.700 -0.033 0.000 2.522 243 S HA -0.012 4.458 4.470 -0.000 0.000 0.227 243 S C 1.740 176.248 174.600 -0.153 0.000 0.986 243 S CA 0.240 58.381 58.200 -0.099 0.000 0.929 243 S CB -0.289 62.885 63.200 -0.044 0.000 0.769 243 S HN 0.341 nan 8.310 nan 0.000 0.529 244 L N 0.309 121.400 121.223 -0.219 0.000 2.558 244 L HA 0.310 4.650 4.340 -0.000 0.000 0.225 244 L C 0.464 177.208 176.870 -0.209 0.000 1.128 244 L CA -0.175 54.469 54.840 -0.326 0.000 0.868 244 L CB -0.486 41.139 42.059 -0.724 0.000 1.006 244 L HN 0.577 nan 8.230 nan 0.000 0.454 245 Y N -2.279 117.881 120.300 -0.233 0.000 2.644 245 Y HA 0.697 5.247 4.550 -0.000 0.000 0.338 245 Y C -0.375 175.507 175.900 -0.031 0.000 1.119 245 Y CA -1.539 56.513 58.100 -0.080 0.000 1.060 245 Y CB 0.975 39.455 38.460 0.033 0.000 1.294 245 Y HN -0.104 nan 8.280 nan 0.000 0.472 246 T N -0.944 113.688 114.554 0.130 0.000 2.907 246 T HA 0.787 5.137 4.350 -0.000 0.000 0.292 246 T C 0.319 175.117 174.700 0.163 0.000 1.043 246 T CA -0.245 61.871 62.100 0.027 0.000 1.003 246 T CB 1.090 69.974 68.868 0.026 0.000 1.084 246 T HN 2.314 nan 8.240 nan 0.000 0.483 247 G N 1.602 110.457 108.800 0.092 0.000 2.642 247 G HA2 -0.041 3.918 3.960 -0.000 0.000 0.231 247 G HA3 -0.041 3.918 3.960 -0.000 0.000 0.231 247 G C -0.220 174.795 174.900 0.192 0.000 1.338 247 G CA -0.291 44.887 45.100 0.130 0.000 0.883 247 G HN 1.239 nan 8.290 nan 0.000 0.570 248 S N -0.738 115.052 115.700 0.150 0.000 2.654 248 S HA 0.690 5.160 4.470 -0.000 0.000 0.283 248 S C 0.351 174.926 174.600 -0.041 0.000 1.180 248 S CA -0.545 57.679 58.200 0.040 0.000 1.021 248 S CB 1.474 64.619 63.200 -0.092 0.000 1.018 248 S HN 0.644 nan 8.310 nan 0.000 0.532 249 L N 1.675 122.741 121.223 -0.263 0.000 2.292 249 L HA 0.435 4.774 4.340 -0.000 0.000 0.284 249 L C -1.210 175.284 176.870 -0.627 0.000 1.065 249 L CA -0.293 54.266 54.840 -0.467 0.000 0.806 249 L CB 0.743 42.430 42.059 -0.619 0.000 1.175 249 L HN 0.649 nan 8.230 nan 0.000 0.431 250 W N 2.461 123.339 121.300 -0.703 0.000 2.632 250 W HA 0.466 5.125 4.660 -0.000 0.000 0.328 250 W C -0.825 175.096 176.519 -0.997 0.000 1.044 250 W CA -0.240 56.556 57.345 -0.914 0.000 1.225 250 W CB 1.268 29.851 29.460 -1.461 0.000 1.396 250 W HN 0.200 nan 8.180 nan 0.000 0.499 251 Y N 1.465 121.594 120.300 -0.285 0.000 2.377 251 Y HA 0.535 5.085 4.550 -0.000 0.000 0.339 251 Y C 0.545 176.636 175.900 0.318 0.000 1.011 251 Y CA -0.782 57.311 58.100 -0.011 0.000 1.093 251 Y CB 2.163 40.590 38.460 -0.054 0.000 1.201 251 Y HN 0.141 nan 8.280 nan 0.000 0.455 252 T N 4.716 119.606 114.554 0.560 0.000 2.856 252 T HA 0.516 4.866 4.350 -0.000 0.000 0.283 252 T C -2.852 172.027 174.700 0.298 0.000 1.008 252 T CA -2.623 59.762 62.100 0.475 0.000 0.997 252 T CB 1.076 70.172 68.868 0.382 0.000 0.992 252 T HN 0.248 nan 8.240 nan 0.000 0.454 253 P HA 0.321 nan 4.420 nan 0.000 0.275 253 P C -0.534 176.869 177.300 0.172 0.000 1.228 253 P CA -0.306 62.895 63.100 0.168 0.000 0.786 253 P CB 0.364 32.143 31.700 0.132 0.000 0.927 254 I N 3.323 123.994 120.570 0.170 0.000 2.363 254 I HA 0.137 4.307 4.170 -0.000 0.000 0.292 254 I C 2.011 178.226 176.117 0.162 0.000 1.075 254 I CA -0.048 61.376 61.300 0.207 0.000 1.333 254 I CB 0.462 38.612 38.000 0.250 0.000 1.415 254 I HN 0.444 nan 8.210 nan 0.000 0.502 255 R N 5.486 126.095 120.500 0.181 0.000 2.083 255 R HA -0.059 4.281 4.340 -0.000 0.000 0.237 255 R C 0.784 177.154 176.300 0.117 0.000 1.137 255 R CA 1.458 57.648 56.100 0.151 0.000 0.951 255 R CB 0.255 30.666 30.300 0.184 0.000 0.851 255 R HN 0.593 nan 8.270 nan 0.000 0.434 256 R N -0.104 120.500 120.500 0.173 0.000 2.626 256 R HA 0.120 4.460 4.340 -0.000 0.000 0.274 256 R C -1.628 174.760 176.300 0.146 0.000 1.031 256 R CA -0.463 55.683 56.100 0.076 0.000 0.898 256 R CB 1.670 31.941 30.300 -0.049 0.000 1.222 256 R HN 0.027 nan 8.270 nan 0.000 0.455 257 E N 4.817 124.938 120.200 -0.132 0.000 1.861 257 E HA 0.095 4.445 4.350 -0.000 0.000 0.263 257 E C -0.290 176.218 176.600 -0.153 0.000 1.137 257 E CA -0.017 56.067 56.400 -0.526 0.000 0.944 257 E CB 0.266 29.290 29.700 -1.127 0.000 1.092 257 E HN 0.518 nan 8.360 nan 0.000 0.420 258 W N 1.830 123.064 121.300 -0.109 0.000 4.757 258 W HA 0.189 4.849 4.660 -0.000 0.000 0.172 258 W C -0.353 176.133 176.519 -0.056 0.000 3.206 258 W CA -0.201 57.114 57.345 -0.051 0.000 1.735 258 W CB -0.389 29.027 29.460 -0.072 0.000 1.720 258 W HN 0.070 nan 8.180 nan 0.000 0.705 259 Y N 0.418 120.530 120.300 -0.313 0.000 2.418 259 Y HA 0.381 4.931 4.550 -0.000 0.000 0.327 259 Y C -0.247 175.572 175.900 -0.135 0.000 1.309 259 Y CA -0.680 57.217 58.100 -0.337 0.000 1.423 259 Y CB 0.237 38.348 38.460 -0.583 0.000 1.423 259 Y HN -0.192 nan 8.280 nan 0.000 0.532 260 Y N 1.083 121.580 120.300 0.329 0.000 2.632 260 Y HA 0.115 4.665 4.550 -0.000 0.000 0.336 260 Y C 0.351 176.400 175.900 0.249 0.000 1.237 260 Y CA -0.279 58.031 58.100 0.351 0.000 1.595 260 Y CB -0.157 38.537 38.460 0.390 0.000 1.508 260 Y HN 0.403 nan 8.280 nan 0.000 0.480 261 E N 2.945 123.340 120.200 0.325 0.000 2.313 261 E HA 0.458 4.807 4.350 -0.000 0.000 0.276 261 E C -0.784 175.966 176.600 0.250 0.000 1.031 261 E CA -0.530 56.030 56.400 0.267 0.000 0.857 261 E CB 0.868 30.805 29.700 0.396 0.000 1.040 261 E HN 0.430 nan 8.360 nan 0.000 0.408 262 V N 1.492 121.519 119.914 0.189 0.000 3.158 262 V HA 0.634 4.754 4.120 -0.000 0.000 0.311 262 V C -0.486 175.678 176.094 0.117 0.000 1.181 262 V CA -1.011 61.381 62.300 0.154 0.000 1.054 262 V CB 1.702 33.605 31.823 0.134 0.000 1.085 262 V HN 0.611 nan 8.190 nan 0.000 0.446 263 I N 1.632 122.252 120.570 0.084 0.000 2.418 263 I HA 0.482 4.652 4.170 -0.000 0.000 0.287 263 I C -0.805 175.322 176.117 0.018 0.000 1.008 263 I CA -0.418 60.926 61.300 0.073 0.000 1.104 263 I CB 1.857 39.910 38.000 0.087 0.000 1.264 263 I HN 0.508 nan 8.210 nan 0.000 0.438 264 I N 6.728 127.316 120.570 0.030 0.000 2.342 264 I HA 0.111 4.281 4.170 -0.000 0.000 0.291 264 I C 1.137 177.300 176.117 0.077 0.000 1.010 264 I CA -0.215 61.075 61.300 -0.016 0.000 1.308 264 I CB 1.641 39.616 38.000 -0.041 0.000 1.400 264 I HN 0.491 nan 8.210 nan 0.000 0.488 265 V N 2.930 122.862 119.914 0.030 0.000 3.661 265 V HA 0.399 4.519 4.120 -0.000 0.000 0.271 265 V C 0.525 176.661 176.094 0.069 0.000 1.315 265 V CA 0.092 62.435 62.300 0.071 0.000 1.072 265 V CB -0.091 31.741 31.823 0.016 0.000 0.830 265 V HN 0.864 nan 8.190 nan 0.000 0.443 266 R N -0.448 120.036 120.500 -0.027 0.000 2.634 266 R HA 0.679 5.019 4.340 -0.000 0.000 0.263 266 R C -2.478 173.664 176.300 -0.264 0.000 1.060 266 R CA -0.371 55.640 56.100 -0.148 0.000 0.898 266 R CB 2.632 32.624 30.300 -0.515 0.000 1.253 266 R HN 0.053 nan 8.270 nan 0.000 0.461 267 V N 2.596 122.303 119.914 -0.346 0.000 2.638 267 V HA 0.486 4.606 4.120 -0.000 0.000 0.306 267 V C -0.817 175.189 176.094 -0.146 0.000 1.052 267 V CA -0.718 61.383 62.300 -0.332 0.000 0.885 267 V CB 2.035 33.472 31.823 -0.642 0.000 0.999 267 V HN 0.790 nan 8.190 nan 0.000 0.424 268 E N 4.120 124.285 120.200 -0.059 0.000 2.288 268 E HA 0.610 4.960 4.350 -0.000 0.000 0.268 268 E C -1.510 175.086 176.600 -0.007 0.000 0.885 268 E CA -0.850 55.538 56.400 -0.019 0.000 0.767 268 E CB 2.683 32.406 29.700 0.038 0.000 1.220 268 E HN 0.373 nan 8.360 nan 0.000 0.427 269 I N 3.180 123.753 120.570 0.006 0.000 2.420 269 I HA 0.203 4.373 4.170 -0.000 0.000 0.282 269 I C -0.195 175.952 176.117 0.050 0.000 1.019 269 I CA -0.670 60.650 61.300 0.032 0.000 1.130 269 I CB 0.621 38.634 38.000 0.020 0.000 1.262 269 I HN 0.596 nan 8.210 nan 0.000 0.454 270 N N 5.099 123.844 118.700 0.076 0.000 2.725 270 N HA -0.205 4.535 4.740 -0.000 0.000 0.251 270 N C 1.234 176.773 175.510 0.048 0.000 1.031 270 N CA 1.355 54.450 53.050 0.075 0.000 0.720 270 N CB -0.742 37.793 38.487 0.080 0.000 0.930 270 N HN 1.108 nan 8.380 nan 0.000 0.543 271 G N -1.065 107.760 108.800 0.042 0.000 2.245 271 G HA2 -0.389 3.571 3.960 -0.000 0.000 0.264 271 G HA3 -0.389 3.571 3.960 -0.000 0.000 0.264 271 G C -0.029 174.875 174.900 0.008 0.000 0.985 271 G CA 0.741 45.859 45.100 0.029 0.000 0.625 271 G HN 0.721 nan 8.290 nan 0.000 0.536 272 Q N 1.029 120.833 119.800 0.006 0.000 2.294 272 Q HA 0.438 4.778 4.340 -0.000 0.000 0.257 272 Q C -0.402 175.586 176.000 -0.021 0.000 0.955 272 Q CA -0.652 55.146 55.803 -0.008 0.000 0.936 272 Q CB 0.599 29.335 28.738 -0.003 0.000 1.188 272 Q HN 0.220 nan 8.270 nan 0.000 0.420 273 D N 3.662 124.039 120.400 -0.038 0.000 2.487 273 D HA -0.096 4.544 4.640 -0.000 0.000 0.243 273 D C 0.641 176.931 176.300 -0.016 0.000 1.154 273 D CA 0.064 54.035 54.000 -0.049 0.000 0.876 273 D CB 0.912 41.673 40.800 -0.065 0.000 1.161 273 D HN 0.627 nan 8.370 nan 0.000 0.478 274 L N 4.226 125.452 121.223 0.006 0.000 2.362 274 L HA -0.011 4.329 4.340 -0.000 0.000 0.219 274 L C 1.451 178.358 176.870 0.062 0.000 1.134 274 L CA 1.089 55.954 54.840 0.042 0.000 0.807 274 L CB -0.751 41.355 42.059 0.079 0.000 0.927 274 L HN 0.761 nan 8.230 nan 0.000 0.447 275 K N -0.307 120.129 120.400 0.060 0.000 3.077 275 K HA -0.238 4.082 4.320 -0.000 0.000 0.264 275 K C -0.219 176.380 176.600 -0.001 0.000 1.008 275 K CA 0.521 56.821 56.287 0.022 0.000 0.740 275 K CB -0.950 31.544 32.500 -0.010 0.000 1.273 275 K HN 0.365 nan 8.250 nan 0.000 0.477 276 M N 0.279 119.882 119.600 0.005 0.000 2.573 276 M HA 0.168 4.648 4.480 -0.000 0.000 0.309 276 M C 0.289 176.414 176.300 -0.292 0.000 1.202 276 M CA -0.807 54.401 55.300 -0.153 0.000 0.975 276 M CB 0.822 33.297 32.600 -0.209 0.000 1.600 276 M HN 0.066 nan 8.290 nan 0.000 0.479 277 D N 1.135 121.371 120.400 -0.273 0.000 2.450 277 D HA -0.013 4.626 4.640 -0.000 0.000 0.247 277 D C 1.076 177.115 176.300 -0.435 0.000 1.162 277 D CA -0.146 53.705 54.000 -0.248 0.000 0.879 277 D CB 1.018 41.713 40.800 -0.176 0.000 1.163 277 D HN 0.848 nan 8.370 nan 0.000 0.472 278 c N 3.722 122.118 118.600 -0.341 0.000 2.409 278 c HA -0.029 4.541 4.570 -0.000 0.000 0.288 278 c C 2.221 176.174 174.090 -0.229 0.000 1.395 278 c CA 0.091 56.202 56.329 -0.364 0.000 1.792 278 c CB -0.784 41.713 42.510 -0.022 0.000 1.847 278 c HN 0.698 nan 8.230 nan 0.000 0.534 279 K N 0.863 121.175 120.400 -0.146 0.000 2.211 279 K HA -0.104 4.215 4.320 -0.000 0.000 0.203 279 K C 2.146 178.719 176.600 -0.045 0.000 1.050 279 K CA 1.249 57.523 56.287 -0.020 0.000 0.945 279 K CB -0.128 32.388 32.500 0.027 0.000 0.732 279 K HN 0.546 nan 8.250 nan 0.000 0.451 280 E N -0.158 119.921 120.200 -0.202 0.000 2.153 280 E HA -0.197 4.153 4.350 -0.000 0.000 0.194 280 E C 1.753 178.357 176.600 0.007 0.000 0.988 280 E CA 1.212 57.526 56.400 -0.143 0.000 0.811 280 E CB -0.225 29.335 29.700 -0.232 0.000 0.746 280 E HN 0.564 nan 8.360 nan 0.000 0.466 281 Y N 0.853 121.174 120.300 0.035 0.000 2.403 281 Y HA -0.064 4.485 4.550 -0.000 0.000 0.291 281 Y C 1.385 177.304 175.900 0.032 0.000 1.143 281 Y CA 0.316 58.431 58.100 0.024 0.000 1.257 281 Y CB 0.155 38.616 38.460 0.001 0.000 0.984 281 Y HN 0.012 nan 8.280 nan 0.000 0.550 282 N N -0.888 117.926 118.700 0.191 0.000 2.401 282 N HA -0.001 4.739 4.740 -0.000 0.000 0.264 282 N C -1.237 174.349 175.510 0.126 0.000 1.238 282 N CA -0.075 53.064 53.050 0.149 0.000 0.889 282 N CB 0.269 38.858 38.487 0.169 0.000 1.196 282 N HN 0.202 nan 8.380 nan 0.000 0.511 283 Y N 2.752 122.998 120.300 -0.091 0.000 2.385 283 Y HA 0.192 4.742 4.550 -0.000 0.000 0.341 283 Y C 0.498 176.261 175.900 -0.229 0.000 0.965 283 Y CA -1.211 56.696 58.100 -0.321 0.000 1.180 283 Y CB 0.607 38.840 38.460 -0.380 0.000 1.139 283 Y HN -0.005 nan 8.280 nan 0.000 0.502 284 D N 3.701 123.687 120.400 -0.689 0.000 2.349 284 D HA 0.113 4.753 4.640 -0.000 0.000 0.214 284 D C -0.584 175.759 176.300 0.072 0.000 1.063 284 D CA 0.085 53.842 54.000 -0.404 0.000 0.847 284 D CB 0.052 40.678 40.800 -0.290 0.000 0.933 284 D HN 0.622 nan 8.370 nan 0.000 0.513 285 K N -2.464 117.935 120.400 -0.003 0.000 2.685 285 K HA 0.556 4.876 4.320 -0.000 0.000 0.290 285 K C -1.615 174.977 176.600 -0.013 0.000 1.018 285 K CA -0.859 55.473 56.287 0.075 0.000 0.860 285 K CB 0.911 33.449 32.500 0.063 0.000 1.498 285 K HN -0.184 nan 8.250 nan 0.000 0.390 286 S N 1.006 116.718 115.700 0.020 0.000 2.561 286 S HA 0.658 5.128 4.470 -0.000 0.000 0.303 286 S C -0.603 173.994 174.600 -0.005 0.000 1.110 286 S CA -0.854 57.345 58.200 -0.002 0.000 1.034 286 S CB 0.567 63.791 63.200 0.040 0.000 1.010 286 S HN 0.573 nan 8.310 nan 0.000 0.482 287 I N -0.575 119.970 120.570 -0.042 0.000 2.934 287 I HA 0.794 4.964 4.170 -0.000 0.000 0.306 287 I C -1.191 174.984 176.117 0.096 0.000 1.110 287 I CA -1.280 60.028 61.300 0.013 0.000 1.019 287 I CB 1.835 39.751 38.000 -0.140 0.000 1.227 287 I HN 0.244 nan 8.210 nan 0.000 0.434 288 V N 2.781 122.822 119.914 0.213 0.000 2.350 288 V HA 0.390 4.510 4.120 -0.000 0.000 0.276 288 V C -0.906 175.359 176.094 0.285 0.000 1.028 288 V CA 0.109 62.556 62.300 0.246 0.000 0.860 288 V CB 0.882 32.857 31.823 0.255 0.000 0.990 288 V HN 0.755 nan 8.190 nan 0.000 0.453 289 D N 2.918 123.437 120.400 0.199 0.000 2.402 289 D HA 0.225 4.865 4.640 -0.000 0.000 0.252 289 D C 1.014 177.389 176.300 0.125 0.000 1.294 289 D CA -0.120 53.976 54.000 0.161 0.000 0.948 289 D CB 1.913 42.776 40.800 0.105 0.000 1.202 289 D HN 0.460 nan 8.370 nan 0.000 0.561 290 S N 1.319 117.084 115.700 0.108 0.000 2.515 290 S HA 0.022 4.491 4.470 -0.000 0.000 0.231 290 S C 1.789 176.424 174.600 0.058 0.000 0.987 290 S CA 0.529 58.779 58.200 0.082 0.000 0.936 290 S CB 0.086 63.307 63.200 0.036 0.000 0.766 290 S HN 0.402 nan 8.310 nan 0.000 0.528 291 G N 0.360 109.179 108.800 0.032 0.000 3.088 291 G HA2 0.323 4.283 3.960 -0.000 0.000 0.212 291 G HA3 0.323 4.283 3.960 -0.000 0.000 0.212 291 G C 0.016 174.919 174.900 0.004 0.000 1.173 291 G CA 0.007 45.100 45.100 -0.013 0.000 0.779 291 G HN 0.473 nan 8.290 nan 0.000 0.540 292 T N -0.524 114.052 114.554 0.037 0.000 2.886 292 T HA 0.363 4.713 4.350 -0.000 0.000 0.292 292 T C 1.149 175.880 174.700 0.052 0.000 1.012 292 T CA -0.421 61.699 62.100 0.034 0.000 0.982 292 T CB 2.083 70.966 68.868 0.025 0.000 1.018 292 T HN -0.051 nan 8.240 nan 0.000 0.451 293 T N 2.908 117.489 114.554 0.045 0.000 2.668 293 T HA -0.021 4.329 4.350 -0.000 0.000 0.262 293 T C 1.113 175.842 174.700 0.048 0.000 1.045 293 T CA 1.048 63.181 62.100 0.056 0.000 1.152 293 T CB -0.138 68.756 68.868 0.042 0.000 0.864 293 T HN 0.431 nan 8.240 nan 0.000 0.419 294 N N 1.263 119.973 118.700 0.017 0.000 2.381 294 N HA 0.333 5.073 4.740 -0.000 0.000 0.254 294 N C -0.663 174.845 175.510 -0.004 0.000 1.264 294 N CA -0.659 52.386 53.050 -0.007 0.000 0.942 294 N CB 0.179 38.636 38.487 -0.050 0.000 1.190 294 N HN 0.109 nan 8.380 nan 0.000 0.495 295 L N 0.998 122.208 121.223 -0.022 0.000 2.283 295 L HA 0.307 4.647 4.340 -0.000 0.000 0.287 295 L C -0.272 176.577 176.870 -0.035 0.000 1.073 295 L CA -0.000 54.832 54.840 -0.013 0.000 0.822 295 L CB -0.131 41.917 42.059 -0.018 0.000 1.186 295 L HN 0.334 nan 8.230 nan 0.000 0.436 296 R N 6.034 126.516 120.500 -0.030 0.000 2.393 296 R HA 0.675 5.015 4.340 -0.000 0.000 0.310 296 R C -1.207 175.083 176.300 -0.018 0.000 0.968 296 R CA -0.722 55.349 56.100 -0.048 0.000 0.867 296 R CB 1.357 31.616 30.300 -0.069 0.000 1.124 296 R HN 0.621 nan 8.270 nan 0.000 0.450 297 L N 3.865 125.100 121.223 0.021 0.000 2.362 297 L HA 0.500 4.840 4.340 -0.000 0.000 0.271 297 L C -2.313 174.605 176.870 0.080 0.000 1.002 297 L CA -2.759 52.130 54.840 0.082 0.000 0.818 297 L CB 2.152 44.320 42.059 0.181 0.000 1.298 297 L HN 0.266 nan 8.230 nan 0.000 0.420 298 P HA -0.047 nan 4.420 nan 0.000 0.265 298 P C 0.348 177.732 177.300 0.139 0.000 1.187 298 P CA 0.051 63.195 63.100 0.073 0.000 0.766 298 P CB 0.638 32.404 31.700 0.109 0.000 0.820 299 K N 4.137 124.605 120.400 0.114 0.000 2.066 299 K HA -0.322 3.998 4.320 -0.000 0.000 0.221 299 K C 1.767 178.482 176.600 0.192 0.000 1.056 299 K CA 2.319 58.698 56.287 0.153 0.000 0.950 299 K CB -0.228 32.337 32.500 0.108 0.000 0.726 299 K HN 0.260 nan 8.250 nan 0.000 0.456 300 K N -0.018 120.465 120.400 0.140 0.000 2.097 300 K HA -0.114 4.206 4.320 -0.000 0.000 0.206 300 K C 1.914 178.580 176.600 0.109 0.000 1.049 300 K CA 1.505 57.852 56.287 0.099 0.000 0.933 300 K CB 0.102 32.632 32.500 0.050 0.000 0.717 300 K HN 0.092 nan 8.250 nan 0.000 0.442 301 V N 0.892 120.896 119.914 0.150 0.000 2.379 301 V HA -0.198 3.922 4.120 -0.000 0.000 0.245 301 V C 1.976 178.160 176.094 0.150 0.000 1.044 301 V CA 1.600 64.003 62.300 0.172 0.000 1.036 301 V CB -0.607 31.358 31.823 0.236 0.000 0.664 301 V HN 0.315 nan 8.190 nan 0.000 0.453 302 F N 1.657 121.642 119.950 0.058 0.000 2.095 302 F HA -0.200 4.327 4.527 -0.000 0.000 0.298 302 F C 2.367 178.200 175.800 0.055 0.000 1.104 302 F CA 2.170 60.203 58.000 0.055 0.000 1.232 302 F CB -0.324 38.708 39.000 0.053 0.000 0.987 302 F HN 0.220 nan 8.300 nan 0.000 0.475 303 E N 0.278 120.471 120.200 -0.012 0.000 2.085 303 E HA -0.217 4.133 4.350 -0.000 0.000 0.194 303 E C 2.370 178.872 176.600 -0.163 0.000 0.994 303 E CA 1.175 57.504 56.400 -0.118 0.000 0.801 303 E CB -0.492 29.230 29.700 0.036 0.000 0.743 303 E HN 0.520 nan 8.360 nan 0.000 0.453 304 A N 1.424 124.196 122.820 -0.080 0.000 1.898 304 A HA -0.036 4.284 4.320 -0.000 0.000 0.216 304 A C 2.391 179.912 177.584 -0.106 0.000 1.181 304 A CA 1.505 53.501 52.037 -0.069 0.000 0.620 304 A CB -0.592 18.405 19.000 -0.005 0.000 0.819 304 A HN 0.284 nan 8.150 nan 0.000 0.442 305 A N -0.510 122.242 122.820 -0.114 0.000 1.902 305 A HA -0.012 4.308 4.320 -0.000 0.000 0.217 305 A C 2.215 179.691 177.584 -0.181 0.000 1.181 305 A CA 1.804 53.771 52.037 -0.116 0.000 0.623 305 A CB -0.948 18.004 19.000 -0.080 0.000 0.818 305 A HN 0.383 nan 8.150 nan 0.000 0.443 306 V N 0.139 119.849 119.914 -0.341 0.000 2.407 306 V HA -0.272 3.848 4.120 -0.000 0.000 0.248 306 V C 2.440 178.275 176.094 -0.431 0.000 1.055 306 V CA 2.332 64.382 62.300 -0.416 0.000 1.049 306 V CB -0.671 30.782 31.823 -0.617 0.000 0.662 306 V HN 0.547 nan 8.190 nan 0.000 0.455 307 K N -0.141 120.067 120.400 -0.320 0.000 2.063 307 K HA -0.181 4.139 4.320 -0.000 0.000 0.208 307 K C 2.514 178.992 176.600 -0.204 0.000 1.048 307 K CA 1.743 57.876 56.287 -0.257 0.000 0.928 307 K CB -0.367 32.031 32.500 -0.169 0.000 0.713 307 K HN 0.405 nan 8.250 nan 0.000 0.442 308 S N 0.863 116.474 115.700 -0.148 0.000 2.371 308 S HA -0.048 4.422 4.470 -0.000 0.000 0.224 308 S C 1.924 176.485 174.600 -0.066 0.000 1.029 308 S CA 0.742 58.890 58.200 -0.088 0.000 0.978 308 S CB -0.139 63.030 63.200 -0.053 0.000 0.833 308 S HN 0.183 nan 8.310 nan 0.000 0.466 309 I N 1.080 121.608 120.570 -0.070 0.000 2.315 309 I HA -0.160 4.010 4.170 -0.000 0.000 0.248 309 I C 2.545 178.660 176.117 -0.004 0.000 1.117 309 I CA 1.147 62.476 61.300 0.047 0.000 1.404 309 I CB -0.240 37.860 38.000 0.166 0.000 1.071 309 I HN 0.255 nan 8.210 nan 0.000 0.419 310 K N 0.882 121.104 120.400 -0.298 0.000 2.057 310 K HA -0.135 4.184 4.320 -0.000 0.000 0.207 310 K C 2.302 178.842 176.600 -0.100 0.000 1.049 310 K CA 1.497 57.590 56.287 -0.322 0.000 0.931 310 K CB -0.254 31.897 32.500 -0.582 0.000 0.714 310 K HN 0.302 nan 8.250 nan 0.000 0.440 311 A N 1.435 124.192 122.820 -0.106 0.000 1.902 311 A HA -0.134 4.186 4.320 -0.000 0.000 0.217 311 A C 2.352 179.923 177.584 -0.021 0.000 1.181 311 A CA 1.911 53.912 52.037 -0.059 0.000 0.623 311 A CB -0.707 18.258 19.000 -0.060 0.000 0.818 311 A HN 0.345 nan 8.150 nan 0.000 0.443 312 A N 0.049 122.871 122.820 0.002 0.000 1.969 312 A HA -0.027 4.293 4.320 -0.000 0.000 0.218 312 A C 2.220 179.811 177.584 0.011 0.000 1.169 312 A CA 2.040 54.093 52.037 0.026 0.000 0.635 312 A CB -0.674 18.370 19.000 0.073 0.000 0.810 312 A HN 1.056 nan 8.150 nan 0.000 0.445 313 S N -0.135 115.572 115.700 0.012 0.000 2.597 313 S HA 0.070 4.540 4.470 -0.000 0.000 0.224 313 S C 1.417 176.012 174.600 -0.008 0.000 0.955 313 S CA 0.668 58.827 58.200 -0.068 0.000 0.933 313 S CB -0.480 62.614 63.200 -0.176 0.000 0.788 313 S HN 0.799 nan 8.310 nan 0.000 0.488 314 S N 1.984 117.682 115.700 -0.004 0.000 2.493 314 S HA -0.175 4.295 4.470 -0.000 0.000 0.243 314 S C 1.823 176.395 174.600 -0.046 0.000 0.991 314 S CA 1.397 59.588 58.200 -0.015 0.000 0.957 314 S CB -1.549 61.636 63.200 -0.025 0.000 0.756 314 S HN 0.781 nan 8.310 nan 0.000 0.521 315 T N -1.354 113.167 114.554 -0.055 0.000 3.007 315 T HA 0.138 4.488 4.350 -0.000 0.000 0.270 315 T C 0.411 175.053 174.700 -0.097 0.000 1.107 315 T CA 0.496 62.557 62.100 -0.063 0.000 1.118 315 T CB -0.314 68.523 68.868 -0.052 0.000 0.889 315 T HN 0.594 nan 8.240 nan 0.000 0.506 316 E N 0.359 120.470 120.200 -0.147 0.000 2.272 316 E HA 0.456 4.805 4.350 -0.000 0.000 0.269 316 E C -1.016 175.266 176.600 -0.530 0.000 0.877 316 E CA -1.025 55.183 56.400 -0.319 0.000 0.755 316 E CB 1.402 30.921 29.700 -0.301 0.000 1.192 316 E HN -0.041 nan 8.360 nan 0.000 0.422 317 K N 2.395 122.460 120.400 -0.558 0.000 2.182 317 K HA 0.496 4.816 4.320 -0.000 0.000 0.262 317 K C -0.943 175.284 176.600 -0.622 0.000 0.957 317 K CA -0.417 55.628 56.287 -0.403 0.000 0.842 317 K CB 0.788 33.196 32.500 -0.154 0.000 1.099 317 K HN 0.350 nan 8.250 nan 0.000 0.438 318 F N 2.813 122.855 119.950 0.154 0.000 2.546 318 F HA 0.391 4.918 4.527 -0.000 0.000 0.320 318 F C -1.530 174.368 175.800 0.165 0.000 1.076 318 F CA -2.098 55.909 58.000 0.012 0.000 0.928 318 F CB 1.168 39.983 39.000 -0.307 0.000 1.189 318 F HN 0.358 nan 8.300 nan 0.000 0.465 319 P HA 0.020 nan 4.420 nan 0.000 0.270 319 P C -0.096 177.411 177.300 0.345 0.000 1.223 319 P CA -0.050 63.189 63.100 0.231 0.000 0.785 319 P CB 1.078 32.864 31.700 0.143 0.000 0.923 320 D N 1.731 122.314 120.400 0.305 0.000 2.149 320 D HA -0.121 4.519 4.640 -0.000 0.000 0.198 320 D C 2.170 178.648 176.300 0.297 0.000 0.990 320 D CA 1.890 56.096 54.000 0.344 0.000 0.839 320 D CB -0.824 40.111 40.800 0.226 0.000 0.948 320 D HN 0.638 nan 8.370 nan 0.000 0.460 321 G N 0.293 109.222 108.800 0.215 0.000 2.450 321 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.220 321 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.220 321 G C 1.441 176.440 174.900 0.166 0.000 1.130 321 G CA 0.419 45.621 45.100 0.170 0.000 0.760 321 G HN 0.263 nan 8.290 nan 0.000 0.557 322 F N 0.368 120.316 119.950 -0.004 0.000 2.113 322 F HA 0.001 4.527 4.527 -0.000 0.000 0.297 322 F C 2.232 177.932 175.800 -0.167 0.000 1.103 322 F CA 1.113 59.012 58.000 -0.169 0.000 1.248 322 F CB -0.407 38.350 39.000 -0.406 0.000 0.999 322 F HN 0.220 nan 8.300 nan 0.000 0.475 323 W N 0.526 121.766 121.300 -0.100 0.000 2.525 323 W HA -0.011 4.649 4.660 -0.000 0.000 0.259 323 W C 1.741 178.345 176.519 0.143 0.000 1.253 323 W CA 0.373 57.583 57.345 -0.224 0.000 1.262 323 W CB -0.387 29.032 29.460 -0.069 0.000 1.122 323 W HN 0.003 nan 8.180 nan 0.000 0.607 324 L N 0.342 121.747 121.223 0.303 0.000 2.591 324 L HA 0.252 4.592 4.340 -0.000 0.000 0.228 324 L C 1.901 178.879 176.870 0.180 0.000 1.133 324 L CA 0.634 55.637 54.840 0.271 0.000 0.880 324 L CB -0.894 41.281 42.059 0.194 0.000 1.033 324 L HN 0.249 nan 8.230 nan 0.000 0.450 325 G N 0.396 109.287 108.800 0.151 0.000 2.155 325 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.257 325 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.257 325 G C 0.751 175.684 174.900 0.056 0.000 0.983 325 G CA 0.781 45.931 45.100 0.084 0.000 0.676 325 G HN 0.504 nan 8.290 nan 0.000 0.528 326 E N -0.401 119.840 120.200 0.068 0.000 2.162 326 E HA 0.079 4.429 4.350 -0.000 0.000 0.193 326 E C 1.447 178.091 176.600 0.073 0.000 0.953 326 E CA 0.881 57.321 56.400 0.066 0.000 0.849 326 E CB 0.063 29.805 29.700 0.070 0.000 0.810 326 E HN 0.838 nan 8.360 nan 0.000 0.470 327 Q N 1.340 121.197 119.800 0.096 0.000 2.306 327 Q HA 0.449 4.789 4.340 -0.000 0.000 0.265 327 Q C -0.490 175.600 176.000 0.150 0.000 1.022 327 Q CA -1.096 54.768 55.803 0.102 0.000 0.853 327 Q CB 1.529 30.323 28.738 0.094 0.000 1.327 327 Q HN -0.052 nan 8.270 nan 0.000 0.449 328 L N -0.110 121.173 121.223 0.101 0.000 2.456 328 L HA 0.715 5.055 4.340 -0.000 0.000 0.257 328 L C -0.458 176.423 176.870 0.018 0.000 1.162 328 L CA -0.733 54.170 54.840 0.105 0.000 0.808 328 L CB 0.533 42.618 42.059 0.043 0.000 1.136 328 L HN 0.478 nan 8.230 nan 0.000 0.466 329 V N -0.263 119.606 119.914 -0.075 0.000 2.656 329 V HA 0.597 4.717 4.120 -0.000 0.000 0.307 329 V C -0.510 175.337 176.094 -0.412 0.000 1.051 329 V CA -0.302 61.768 62.300 -0.383 0.000 0.893 329 V CB 1.815 33.163 31.823 -0.792 0.000 0.999 329 V HN 1.073 nan 8.190 nan 0.000 0.426 330 c N 3.699 121.989 118.600 -0.517 0.000 2.707 330 c HA 0.735 5.304 4.570 -0.000 0.000 0.313 330 c C -0.915 172.889 174.090 -0.476 0.000 1.209 330 c CA -0.914 55.217 56.329 -0.329 0.000 1.635 330 c CB 1.820 44.233 42.510 -0.162 0.000 2.206 330 c HN 0.865 nan 8.230 nan 0.000 0.485 331 W N 0.949 122.263 121.300 0.023 0.000 3.033 331 W HA 0.407 5.067 4.660 -0.000 0.000 0.336 331 W C -0.221 176.302 176.519 0.007 0.000 1.173 331 W CA -0.433 56.920 57.345 0.014 0.000 1.185 331 W CB 1.231 30.696 29.460 0.008 0.000 1.425 331 W HN 0.731 nan 8.180 nan 0.000 0.536 332 Q N 1.670 121.610 119.800 0.233 0.000 2.333 332 Q HA 0.265 4.605 4.340 -0.000 0.000 0.299 332 Q C 0.437 176.517 176.000 0.133 0.000 1.067 332 Q CA 0.210 56.093 55.803 0.132 0.000 0.943 332 Q CB 0.875 29.673 28.738 0.100 0.000 1.233 332 Q HN 0.469 nan 8.270 nan 0.000 0.401 333 A N 3.163 126.036 122.820 0.088 0.000 2.592 333 A HA 0.233 4.553 4.320 -0.000 0.000 0.250 333 A C 1.255 178.885 177.584 0.077 0.000 1.017 333 A CA 0.917 52.999 52.037 0.075 0.000 0.794 333 A CB -1.085 17.939 19.000 0.040 0.000 0.917 333 A HN 1.457 nan 8.150 nan 0.000 0.515 334 G N 1.843 110.700 108.800 0.095 0.000 2.184 334 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.264 334 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.264 334 G C 0.862 175.801 174.900 0.064 0.000 0.975 334 G CA 1.338 46.492 45.100 0.090 0.000 0.642 334 G HN 2.206 nan 8.290 nan 0.000 0.536 335 T N -1.535 113.045 114.554 0.043 0.000 3.105 335 T HA 0.397 4.747 4.350 -0.000 0.000 0.253 335 T C 0.917 175.455 174.700 -0.269 0.000 1.047 335 T CA 0.883 62.962 62.100 -0.034 0.000 0.944 335 T CB 0.200 69.088 68.868 0.034 0.000 1.016 335 T HN 0.407 nan 8.240 nan 0.000 0.544 336 T N 5.926 120.242 114.554 -0.397 0.000 2.822 336 T HA 0.129 4.479 4.350 -0.000 0.000 0.288 336 T C -2.072 171.951 174.700 -1.128 0.000 0.991 336 T CA -0.517 60.921 62.100 -1.104 0.000 1.176 336 T CB 0.581 68.676 68.868 -1.289 0.000 0.951 336 T HN 0.265 nan 8.240 nan 0.000 0.526 337 P HA 0.106 nan 4.420 nan 0.000 0.220 337 P C 0.295 177.428 177.300 -0.277 0.000 1.806 337 P CA -0.366 62.413 63.100 -0.535 0.000 0.976 337 P CB -0.329 31.133 31.700 -0.396 0.000 1.952 338 W N 2.236 123.462 121.300 -0.123 0.000 2.305 338 W HA -0.304 4.356 4.660 -0.000 0.000 0.308 338 W C 2.178 178.755 176.519 0.098 0.000 1.226 338 W CA 1.632 58.962 57.345 -0.024 0.000 1.253 338 W CB -1.562 27.869 29.460 -0.049 0.000 1.146 338 W HN 0.293 nan 8.180 nan 0.000 0.507 339 N N 1.645 120.507 118.700 0.272 0.000 2.348 339 N HA -0.213 4.527 4.740 -0.000 0.000 0.185 339 N C 1.427 177.006 175.510 0.115 0.000 1.019 339 N CA 2.106 55.255 53.050 0.165 0.000 0.880 339 N CB -1.054 37.468 38.487 0.059 0.000 0.965 339 N HN 0.448 nan 8.380 nan 0.000 0.437 340 I N -4.174 116.442 120.570 0.078 0.000 3.059 340 I HA 0.216 4.386 4.170 -0.000 0.000 0.270 340 I C -0.357 175.737 176.117 -0.039 0.000 1.238 340 I CA -0.100 61.184 61.300 -0.026 0.000 1.478 340 I CB -0.253 37.669 38.000 -0.129 0.000 1.097 340 I HN -0.157 nan 8.210 nan 0.000 0.455 341 F N 3.864 123.914 119.950 0.166 0.000 2.384 341 F HA 0.509 5.036 4.527 -0.000 0.000 0.338 341 F C -1.958 174.001 175.800 0.264 0.000 1.103 341 F CA -2.503 55.656 58.000 0.265 0.000 1.157 341 F CB 0.507 39.673 39.000 0.276 0.000 1.167 341 F HN -0.108 nan 8.300 nan 0.000 0.529 342 P HA 0.247 nan 4.420 nan 0.000 0.279 342 P C -0.910 176.636 177.300 0.411 0.000 1.252 342 P CA -0.338 62.970 63.100 0.347 0.000 0.811 342 P CB 1.751 33.604 31.700 0.254 0.000 1.035 343 V N -0.248 119.831 119.914 0.274 0.000 2.785 343 V HA 0.496 4.616 4.120 -0.000 0.000 0.300 343 V C 0.136 176.358 176.094 0.215 0.000 1.062 343 V CA -0.566 61.888 62.300 0.257 0.000 1.029 343 V CB 0.383 32.301 31.823 0.158 0.000 1.024 343 V HN 0.311 nan 8.190 nan 0.000 0.477 344 I N 2.532 123.223 120.570 0.201 0.000 2.436 344 I HA 0.473 4.643 4.170 -0.000 0.000 0.289 344 I C -0.092 176.047 176.117 0.036 0.000 1.010 344 I CA -0.143 61.213 61.300 0.094 0.000 1.098 344 I CB 2.049 40.084 38.000 0.059 0.000 1.266 344 I HN 0.705 nan 8.210 nan 0.000 0.434 345 S N 6.976 122.664 115.700 -0.019 0.000 2.473 345 S HA 0.639 5.109 4.470 -0.000 0.000 0.307 345 S C -0.493 174.025 174.600 -0.137 0.000 1.094 345 S CA -0.606 57.532 58.200 -0.103 0.000 1.070 345 S CB 1.333 64.462 63.200 -0.117 0.000 1.019 345 S HN 0.349 nan 8.310 nan 0.000 0.480 346 L N 3.746 124.819 121.223 -0.250 0.000 2.319 346 L HA 0.488 4.827 4.340 -0.000 0.000 0.281 346 L C -1.305 175.332 176.870 -0.388 0.000 1.005 346 L CA -0.774 53.904 54.840 -0.270 0.000 0.828 346 L CB 0.700 42.578 42.059 -0.302 0.000 1.227 346 L HN 0.603 nan 8.230 nan 0.000 0.415 347 Y N 3.881 123.936 120.300 -0.408 0.000 2.313 347 Y HA 0.498 5.047 4.550 -0.000 0.000 0.332 347 Y C 0.144 175.760 175.900 -0.473 0.000 1.071 347 Y CA -0.235 57.594 58.100 -0.452 0.000 1.169 347 Y CB 1.135 39.373 38.460 -0.370 0.000 1.192 347 Y HN 0.372 nan 8.280 nan 0.000 0.487 348 L N 4.006 124.869 121.223 -0.601 0.000 2.342 348 L HA 0.487 4.827 4.340 -0.000 0.000 0.271 348 L C -0.016 176.625 176.870 -0.381 0.000 1.008 348 L CA -1.124 53.377 54.840 -0.566 0.000 0.818 348 L CB 1.819 43.346 42.059 -0.887 0.000 1.296 348 L HN 0.604 nan 8.230 nan 0.000 0.427 349 M N 1.350 120.877 119.600 -0.123 0.000 2.251 349 M HA 0.201 4.680 4.480 -0.000 0.000 0.343 349 M C 0.446 176.838 176.300 0.152 0.000 1.245 349 M CA 0.360 55.678 55.300 0.030 0.000 1.061 349 M CB 0.659 33.300 32.600 0.069 0.000 1.723 349 M HN 0.718 nan 8.290 nan 0.000 0.449 350 G N 3.147 112.094 108.800 0.245 0.000 2.537 350 G HA2 0.237 4.197 3.960 -0.000 0.000 0.297 350 G HA3 0.237 4.197 3.960 -0.000 0.000 0.297 350 G C 0.034 175.105 174.900 0.284 0.000 1.310 350 G CA -0.433 44.913 45.100 0.410 0.000 1.027 350 G HN 0.889 nan 8.290 nan 0.000 0.505 351 E N -1.476 118.886 120.200 0.269 0.000 2.371 351 E HA 0.033 4.383 4.350 -0.000 0.000 0.194 351 E C 0.421 177.096 176.600 0.125 0.000 1.012 351 E CA 0.137 56.636 56.400 0.166 0.000 0.860 351 E CB 0.436 30.208 29.700 0.120 0.000 0.811 351 E HN 0.077 nan 8.360 nan 0.000 0.502 352 V N 2.032 122.034 119.914 0.147 0.000 2.539 352 V HA 0.065 4.185 4.120 -0.000 0.000 0.292 352 V C 0.428 176.587 176.094 0.109 0.000 1.045 352 V CA -0.477 61.890 62.300 0.112 0.000 0.945 352 V CB 1.650 33.542 31.823 0.116 0.000 0.993 352 V HN 0.063 nan 8.190 nan 0.000 0.464 353 T N 5.158 119.760 114.554 0.080 0.000 2.933 353 T HA -0.010 4.340 4.350 -0.000 0.000 0.306 353 T C 0.930 175.678 174.700 0.079 0.000 1.045 353 T CA 0.373 62.516 62.100 0.071 0.000 1.143 353 T CB -0.289 68.610 68.868 0.052 0.000 1.003 353 T HN 0.845 nan 8.240 nan 0.000 0.540 354 N N 1.058 119.804 118.700 0.077 0.000 2.714 354 N HA -0.178 4.562 4.740 -0.000 0.000 0.250 354 N C -0.157 175.415 175.510 0.103 0.000 1.117 354 N CA 0.923 54.020 53.050 0.078 0.000 0.719 354 N CB -0.712 37.812 38.487 0.061 0.000 1.081 354 N HN 0.798 nan 8.380 nan 0.000 0.557 355 Q N 0.243 120.122 119.800 0.132 0.000 2.353 355 Q HA 0.577 4.916 4.340 -0.000 0.000 0.268 355 Q C -0.583 175.546 176.000 0.215 0.000 1.045 355 Q CA -0.532 55.377 55.803 0.176 0.000 0.811 355 Q CB 1.572 30.427 28.738 0.195 0.000 1.305 355 Q HN 0.318 nan 8.270 nan 0.000 0.447 356 S N 1.980 117.829 115.700 0.247 0.000 2.704 356 S HA 0.877 5.346 4.470 -0.000 0.000 0.296 356 S C -0.901 173.885 174.600 0.310 0.000 1.138 356 S CA -0.706 57.634 58.200 0.234 0.000 0.875 356 S CB 1.228 64.527 63.200 0.165 0.000 1.151 356 S HN 0.579 nan 8.310 nan 0.000 0.500 357 F N -1.391 118.581 119.950 0.038 0.000 2.664 357 F HA 0.880 5.407 4.527 -0.000 0.000 0.317 357 F C -0.748 174.859 175.800 -0.322 0.000 1.108 357 F CA -1.293 56.580 58.000 -0.212 0.000 0.957 357 F CB 1.351 39.969 39.000 -0.636 0.000 1.365 357 F HN 0.960 nan 8.300 nan 0.000 0.475 358 R N 1.859 122.134 120.500 -0.376 0.000 2.795 358 R HA 0.842 5.182 4.340 -0.000 0.000 0.275 358 R C -1.583 174.451 176.300 -0.444 0.000 0.981 358 R CA -0.952 54.691 56.100 -0.762 0.000 0.917 358 R CB 2.545 32.005 30.300 -1.399 0.000 1.202 358 R HN 1.004 nan 8.270 nan 0.000 0.469 359 I N -0.777 119.481 120.570 -0.519 0.000 2.433 359 I HA 0.521 4.690 4.170 -0.000 0.000 0.292 359 I C -1.060 174.934 176.117 -0.205 0.000 1.001 359 I CA -0.720 60.327 61.300 -0.422 0.000 1.119 359 I CB 2.529 39.976 38.000 -0.921 0.000 1.289 359 I HN 0.503 nan 8.210 nan 0.000 0.438 360 T N 7.068 121.645 114.554 0.038 0.000 2.792 360 T HA 0.650 5.000 4.350 -0.000 0.000 0.280 360 T C -0.226 174.594 174.700 0.201 0.000 0.990 360 T CA -0.274 61.869 62.100 0.072 0.000 0.960 360 T CB 1.443 70.323 68.868 0.021 0.000 0.939 360 T HN 0.432 nan 8.240 nan 0.000 0.439 361 I N 3.158 123.836 120.570 0.180 0.000 2.460 361 I HA 0.489 4.659 4.170 -0.000 0.000 0.298 361 I C -0.207 176.015 176.117 0.175 0.000 0.989 361 I CA -0.872 60.539 61.300 0.184 0.000 1.173 361 I CB 1.352 39.501 38.000 0.247 0.000 1.338 361 I HN 0.337 nan 8.210 nan 0.000 0.456 362 L N 5.955 127.225 121.223 0.079 0.000 2.365 362 L HA 0.471 4.811 4.340 -0.000 0.000 0.267 362 L C -1.454 175.278 176.870 -0.230 0.000 1.033 362 L CA -1.587 53.258 54.840 0.008 0.000 0.802 362 L CB 1.037 43.062 42.059 -0.057 0.000 1.267 362 L HN 0.381 nan 8.230 nan 0.000 0.457 363 P HA -0.130 nan 4.420 nan 0.000 0.226 363 P C 0.839 177.826 177.300 -0.521 0.000 1.153 363 P CA 0.971 63.453 63.100 -1.030 0.000 0.777 363 P CB 0.324 31.760 31.700 -0.441 0.000 0.794 364 Q N -0.530 118.985 119.800 -0.475 0.000 2.364 364 Q HA -0.141 4.199 4.340 -0.000 0.000 0.207 364 Q C 2.094 177.958 176.000 -0.227 0.000 0.970 364 Q CA 1.397 56.866 55.803 -0.556 0.000 0.888 364 Q CB -0.349 27.959 28.738 -0.717 0.000 0.951 364 Q HN 0.295 nan 8.270 nan 0.000 0.469 365 Q N -1.874 117.818 119.800 -0.180 0.000 2.287 365 Q HA -0.006 4.334 4.340 -0.000 0.000 0.201 365 Q C 1.203 177.226 176.000 0.038 0.000 0.946 365 Q CA 0.853 56.634 55.803 -0.037 0.000 0.868 365 Q CB 0.005 28.754 28.738 0.017 0.000 0.967 365 Q HN 0.649 nan 8.270 nan 0.000 0.516 366 Y N -1.132 119.192 120.300 0.040 0.000 2.529 366 Y HA 0.369 4.919 4.550 -0.000 0.000 0.290 366 Y C -0.184 175.730 175.900 0.024 0.000 1.177 366 Y CA -0.172 57.935 58.100 0.012 0.000 1.305 366 Y CB -0.126 38.337 38.460 0.004 0.000 1.047 366 Y HN -0.155 nan 8.280 nan 0.000 0.522 367 L N 3.076 124.306 121.223 0.011 0.000 2.276 367 L HA 0.432 4.772 4.340 -0.000 0.000 0.286 367 L C -0.033 176.981 176.870 0.239 0.000 1.024 367 L CA -0.657 54.244 54.840 0.102 0.000 0.826 367 L CB 1.376 43.330 42.059 -0.175 0.000 1.211 367 L HN 0.102 nan 8.230 nan 0.000 0.422 368 R N 5.303 125.964 120.500 0.269 0.000 2.234 368 R HA 0.345 4.685 4.340 -0.000 0.000 0.324 368 R C -2.426 174.053 176.300 0.299 0.000 1.054 368 R CA -1.502 54.745 56.100 0.246 0.000 0.912 368 R CB 1.040 31.424 30.300 0.141 0.000 1.030 368 R HN 0.224 nan 8.270 nan 0.000 0.455 369 P HA -0.047 nan 4.420 nan 0.000 0.267 369 P C -1.123 176.173 177.300 -0.008 0.000 1.205 369 P CA -0.084 63.047 63.100 0.052 0.000 0.765 369 P CB 0.900 32.650 31.700 0.082 0.000 0.828 370 V N 0.084 119.949 119.914 -0.081 0.000 3.007 370 V HA 0.622 4.742 4.120 -0.000 0.000 0.311 370 V C -0.441 175.615 176.094 -0.065 0.000 1.120 370 V CA -1.413 60.863 62.300 -0.041 0.000 0.980 370 V CB 2.183 34.002 31.823 -0.006 0.000 1.033 370 V HN 0.221 nan 8.190 nan 0.000 0.429 371 E N 1.915 122.094 120.200 -0.036 0.000 2.316 371 E HA 0.297 4.646 4.350 -0.000 0.000 0.275 371 E C -0.334 176.245 176.600 -0.035 0.000 1.029 371 E CA 0.101 56.481 56.400 -0.033 0.000 0.871 371 E CB 1.089 30.779 29.700 -0.017 0.000 1.022 371 E HN 0.944 nan 8.360 nan 0.000 0.418 372 D N 2.393 122.769 120.400 -0.039 0.000 2.423 372 D HA -0.062 4.577 4.640 -0.000 0.000 0.238 372 D C 0.821 177.106 176.300 -0.025 0.000 1.142 372 D CA 0.009 53.988 54.000 -0.036 0.000 0.884 372 D CB 1.003 41.780 40.800 -0.038 0.000 1.199 372 D HN 0.274 nan 8.370 nan 0.000 0.438 373 V N 2.765 122.666 119.914 -0.022 0.000 2.688 373 V HA -0.177 3.943 4.120 -0.000 0.000 0.256 373 V C 1.897 177.982 176.094 -0.016 0.000 1.084 373 V CA 2.122 64.412 62.300 -0.016 0.000 1.103 373 V CB -0.927 30.888 31.823 -0.013 0.000 0.688 373 V HN 0.690 nan 8.190 nan 0.000 0.480 374 A N -1.647 121.162 122.820 -0.018 0.000 2.308 374 A HA 0.233 4.553 4.320 -0.000 0.000 0.217 374 A C 1.354 178.929 177.584 -0.015 0.000 1.216 374 A CA 0.830 52.858 52.037 -0.015 0.000 0.864 374 A CB -0.246 18.744 19.000 -0.016 0.000 0.902 374 A HN 0.486 nan 8.150 nan 0.000 0.499 375 T N 0.737 115.281 114.554 -0.016 0.000 4.386 375 T HA -0.236 4.114 4.350 -0.000 0.000 0.320 375 T C 0.853 175.546 174.700 -0.013 0.000 0.916 375 T CA 0.928 63.019 62.100 -0.014 0.000 2.028 375 T CB -2.632 66.229 68.868 -0.012 0.000 1.935 375 T HN 1.350 nan 8.240 nan 0.000 0.894 376 S N 0.650 116.341 115.700 -0.015 0.000 2.680 376 S HA 0.100 4.570 4.470 -0.000 0.000 0.249 376 S C 1.082 175.677 174.600 -0.010 0.000 1.358 376 S CA -0.158 58.035 58.200 -0.012 0.000 0.963 376 S CB 0.474 63.666 63.200 -0.013 0.000 0.984 376 S HN 0.559 nan 8.310 nan 0.000 0.584 377 Q N -0.089 119.708 119.800 -0.005 0.000 2.280 377 Q HA 0.198 4.538 4.340 -0.000 0.000 0.201 377 Q C -0.725 175.281 176.000 0.010 0.000 0.890 377 Q CA -0.194 55.609 55.803 -0.001 0.000 0.947 377 Q CB -0.028 28.710 28.738 0.000 0.000 1.081 377 Q HN 0.584 nan 8.270 nan 0.000 0.502 378 D N 1.543 121.948 120.400 0.008 0.000 2.362 378 D HA 0.062 4.702 4.640 -0.000 0.000 0.242 378 D C -0.511 175.800 176.300 0.018 0.000 1.132 378 D CA 0.327 54.342 54.000 0.026 0.000 0.907 378 D CB 0.705 41.509 40.800 0.006 0.000 1.195 378 D HN -0.095 nan 8.370 nan 0.000 0.429 379 D N 0.744 121.184 120.400 0.067 0.000 2.329 379 D HA 0.263 4.903 4.640 -0.000 0.000 0.232 379 D C -0.478 175.782 176.300 -0.067 0.000 1.088 379 D CA -0.205 53.801 54.000 0.011 0.000 0.835 379 D CB 0.562 41.461 40.800 0.165 0.000 1.078 379 D HN 0.183 nan 8.370 nan 0.000 0.495 380 c N 2.629 121.022 118.600 -0.345 0.000 2.562 380 c HA 0.733 5.303 4.570 -0.000 0.000 0.332 380 c C -0.672 173.033 174.090 -0.642 0.000 1.201 380 c CA -0.770 55.377 56.329 -0.304 0.000 1.803 380 c CB 0.409 42.832 42.510 -0.144 0.000 2.328 380 c HN 0.558 nan 8.230 nan 0.000 0.500 381 Y N -0.640 119.719 120.300 0.097 0.000 2.638 381 Y HA 0.565 5.115 4.550 -0.000 0.000 0.335 381 Y C -0.201 175.798 175.900 0.164 0.000 1.155 381 Y CA -1.050 57.133 58.100 0.138 0.000 1.046 381 Y CB 1.166 39.731 38.460 0.176 0.000 1.303 381 Y HN 0.436 nan 8.280 nan 0.000 0.460 382 K N 0.852 121.451 120.400 0.332 0.000 2.259 382 K HA 0.423 4.742 4.320 -0.000 0.000 0.249 382 K C -1.607 175.129 176.600 0.226 0.000 0.942 382 K CA -0.973 55.460 56.287 0.244 0.000 0.816 382 K CB 2.161 34.741 32.500 0.134 0.000 1.155 382 K HN 0.535 nan 8.250 nan 0.000 0.428 383 F N 1.996 121.824 119.950 -0.203 0.000 2.471 383 F HA 0.174 4.700 4.527 -0.000 0.000 0.365 383 F C 0.418 176.178 175.800 -0.068 0.000 1.095 383 F CA -0.600 57.215 58.000 -0.309 0.000 1.174 383 F CB 0.479 38.916 39.000 -0.939 0.000 1.105 383 F HN 0.610 nan 8.300 nan 0.000 0.535 384 A N 8.032 130.722 122.820 -0.216 0.000 2.797 384 A HA 0.410 4.729 4.320 -0.000 0.000 0.287 384 A C 0.033 177.425 177.584 -0.320 0.000 1.369 384 A CA -0.206 51.721 52.037 -0.182 0.000 0.968 384 A CB -1.149 17.844 19.000 -0.013 0.000 1.069 384 A HN 0.626 nan 8.150 nan 0.000 0.571 385 I N 1.036 121.189 120.570 -0.696 0.000 2.466 385 I HA 0.403 4.573 4.170 -0.000 0.000 0.289 385 I C -0.095 175.920 176.117 -0.170 0.000 1.026 385 I CA -0.340 60.677 61.300 -0.473 0.000 1.078 385 I CB 2.315 39.913 38.000 -0.670 0.000 1.249 385 I HN 0.318 nan 8.210 nan 0.000 0.429 386 S N 4.155 119.798 115.700 -0.095 0.000 2.685 386 S HA 0.452 4.922 4.470 -0.000 0.000 0.282 386 S C -0.938 173.312 174.600 -0.584 0.000 1.159 386 S CA -0.940 57.068 58.200 -0.320 0.000 0.833 386 S CB 1.955 65.022 63.200 -0.222 0.000 1.151 386 S HN 0.632 nan 8.310 nan 0.000 0.485 387 Q N 0.484 119.691 119.800 -0.988 0.000 2.327 387 Q HA 0.529 4.868 4.340 -0.000 0.000 0.254 387 Q C -0.621 175.206 176.000 -0.288 0.000 0.952 387 Q CA -0.139 55.248 55.803 -0.693 0.000 0.884 387 Q CB 0.971 29.295 28.738 -0.690 0.000 1.224 387 Q HN 0.745 nan 8.270 nan 0.000 0.422 388 S N 0.811 116.413 115.700 -0.163 0.000 2.568 388 S HA 0.446 4.916 4.470 -0.000 0.000 0.293 388 S C -0.176 174.368 174.600 -0.093 0.000 1.089 388 S CA -0.225 57.906 58.200 -0.115 0.000 0.945 388 S CB 1.576 64.716 63.200 -0.100 0.000 1.077 388 S HN 0.693 nan 8.310 nan 0.000 0.485 389 S N 0.599 116.240 115.700 -0.098 0.000 2.701 389 S HA 0.164 4.634 4.470 -0.000 0.000 0.242 389 S C 0.558 175.064 174.600 -0.156 0.000 1.025 389 S CA 0.338 58.478 58.200 -0.101 0.000 1.016 389 S CB -0.070 63.094 63.200 -0.061 0.000 0.977 389 S HN 0.897 nan 8.310 nan 0.000 0.546 390 T N -1.680 112.775 114.554 -0.166 0.000 3.380 390 T HA 0.633 4.982 4.350 -0.000 0.000 0.289 390 T C 0.808 175.368 174.700 -0.233 0.000 1.012 390 T CA 0.052 62.035 62.100 -0.195 0.000 0.944 390 T CB 0.042 68.820 68.868 -0.150 0.000 1.172 390 T HN 1.316 nan 8.240 nan 0.000 0.502 391 G N 1.123 109.777 108.800 -0.243 0.000 2.685 391 G HA2 -0.045 3.915 3.960 -0.000 0.000 0.387 391 G HA3 -0.045 3.915 3.960 -0.000 0.000 0.387 391 G C -0.445 174.382 174.900 -0.121 0.000 1.324 391 G CA -0.646 44.336 45.100 -0.197 0.000 0.878 391 G HN 0.513 nan 8.290 nan 0.000 0.527 392 T N 0.065 114.576 114.554 -0.073 0.000 2.884 392 T HA 0.483 4.833 4.350 -0.000 0.000 0.298 392 T C 0.357 175.017 174.700 -0.067 0.000 0.998 392 T CA 0.161 62.236 62.100 -0.041 0.000 1.124 392 T CB 1.323 70.189 68.868 -0.003 0.000 0.931 392 T HN 1.123 nan 8.240 nan 0.000 0.531 393 V N 5.233 125.117 119.914 -0.050 0.000 2.349 393 V HA 0.298 4.417 4.120 -0.000 0.000 0.284 393 V C 0.018 176.112 176.094 0.001 0.000 1.014 393 V CA -0.648 61.627 62.300 -0.041 0.000 0.826 393 V CB 1.250 33.042 31.823 -0.051 0.000 1.009 393 V HN 0.905 nan 8.190 nan 0.000 0.431 394 M N 4.621 124.239 119.600 0.031 0.000 2.497 394 M HA 0.346 4.826 4.480 -0.000 0.000 0.336 394 M C 1.051 177.407 176.300 0.094 0.000 1.378 394 M CA 0.157 55.495 55.300 0.063 0.000 1.375 394 M CB 0.418 33.068 32.600 0.083 0.000 1.337 394 M HN 0.774 nan 8.290 nan 0.000 0.461 395 G N 1.017 109.863 108.800 0.076 0.000 2.553 395 G HA2 0.422 4.382 3.960 -0.000 0.000 0.278 395 G HA3 0.422 4.382 3.960 -0.000 0.000 0.278 395 G C 0.910 175.881 174.900 0.118 0.000 1.349 395 G CA 0.001 45.153 45.100 0.087 0.000 1.037 395 G HN 0.733 nan 8.290 nan 0.000 0.508 396 A N -1.093 121.800 122.820 0.122 0.000 1.940 396 A HA -0.073 4.247 4.320 -0.000 0.000 0.219 396 A C 2.590 180.261 177.584 0.146 0.000 1.176 396 A CA 3.060 55.189 52.037 0.153 0.000 0.631 396 A CB -0.982 18.146 19.000 0.214 0.000 0.814 396 A HN 1.354 nan 8.150 nan 0.000 0.446 397 V N -2.292 117.697 119.914 0.126 0.000 2.594 397 V HA -0.166 3.954 4.120 -0.000 0.000 0.253 397 V C 2.050 178.220 176.094 0.127 0.000 1.069 397 V CA 1.633 64.002 62.300 0.116 0.000 1.082 397 V CB -0.850 31.033 31.823 0.100 0.000 0.680 397 V HN 0.410 nan 8.190 nan 0.000 0.469 398 I N -0.036 120.626 120.570 0.154 0.000 2.277 398 I HA -0.040 4.130 4.170 -0.000 0.000 0.243 398 I C 2.658 178.962 176.117 0.312 0.000 1.094 398 I CA 1.695 63.130 61.300 0.225 0.000 1.393 398 I CB -0.969 37.151 38.000 0.200 0.000 1.078 398 I HN 0.316 nan 8.210 nan 0.000 0.417 399 M N 0.159 119.911 119.600 0.253 0.000 2.279 399 M HA -0.190 4.290 4.480 -0.000 0.000 0.264 399 M C 1.891 178.284 176.300 0.155 0.000 1.062 399 M CA 1.413 56.868 55.300 0.259 0.000 1.099 399 M CB -0.495 32.205 32.600 0.166 0.000 1.394 399 M HN 0.218 nan 8.290 nan 0.000 0.426 400 E N 0.067 120.312 120.200 0.076 0.000 2.265 400 E HA -0.123 4.227 4.350 -0.000 0.000 0.196 400 E C 1.984 178.536 176.600 -0.080 0.000 0.996 400 E CA 0.904 57.303 56.400 -0.003 0.000 0.832 400 E CB -0.169 29.546 29.700 0.025 0.000 0.756 400 E HN 0.630 nan 8.360 nan 0.000 0.491 401 G N -0.246 108.416 108.800 -0.229 0.000 2.880 401 G HA2 0.061 4.021 3.960 -0.000 0.000 0.209 401 G HA3 0.061 4.021 3.960 -0.000 0.000 0.209 401 G C 0.136 174.367 174.900 -1.114 0.000 1.157 401 G CA -0.000 44.677 45.100 -0.705 0.000 0.779 401 G HN -0.008 nan 8.290 nan 0.000 0.539 402 F N -2.407 117.582 119.950 0.065 0.000 2.629 402 F HA 0.493 5.020 4.527 -0.000 0.000 0.316 402 F C -0.961 174.904 175.800 0.108 0.000 1.081 402 F CA -1.864 56.188 58.000 0.088 0.000 0.954 402 F CB 1.325 40.424 39.000 0.165 0.000 1.337 402 F HN -0.119 nan 8.300 nan 0.000 0.474 403 Y N 2.077 122.453 120.300 0.125 0.000 2.341 403 Y HA 0.658 5.208 4.550 -0.000 0.000 0.340 403 Y C -0.993 174.804 175.900 -0.171 0.000 0.997 403 Y CA -1.571 56.519 58.100 -0.017 0.000 1.149 403 Y CB 0.793 39.242 38.460 -0.020 0.000 1.171 403 Y HN 0.309 nan 8.280 nan 0.000 0.494 404 V N 7.376 127.040 119.914 -0.416 0.000 2.384 404 V HA 0.375 4.495 4.120 -0.000 0.000 0.287 404 V C -0.641 174.927 176.094 -0.876 0.000 1.020 404 V CA -1.023 60.812 62.300 -0.774 0.000 0.850 404 V CB 1.389 32.816 31.823 -0.661 0.000 0.987 404 V HN 0.544 nan 8.190 nan 0.000 0.436 405 V N 5.585 124.900 119.914 -0.999 0.000 2.350 405 V HA 0.412 4.532 4.120 -0.000 0.000 0.276 405 V C -0.410 175.197 176.094 -0.813 0.000 1.028 405 V CA -0.279 61.560 62.300 -0.769 0.000 0.860 405 V CB 1.011 32.487 31.823 -0.579 0.000 0.990 405 V HN 0.720 nan 8.190 nan 0.000 0.453 406 F N 2.881 122.317 119.950 -0.856 0.000 2.425 406 F HA 0.276 4.802 4.527 -0.000 0.000 0.354 406 F C 0.855 176.280 175.800 -0.625 0.000 1.162 406 F CA -0.434 56.993 58.000 -0.954 0.000 1.250 406 F CB 0.456 38.337 39.000 -1.866 0.000 1.579 406 F HN 0.430 nan 8.300 nan 0.000 0.589 407 D N 2.900 123.173 120.400 -0.212 0.000 2.551 407 D HA 0.081 4.721 4.640 -0.000 0.000 0.223 407 D C 1.444 177.760 176.300 0.025 0.000 1.144 407 D CA 0.133 54.085 54.000 -0.080 0.000 1.025 407 D CB 0.225 40.988 40.800 -0.062 0.000 1.085 407 D HN 0.436 nan 8.370 nan 0.000 0.506 408 R N 1.490 122.039 120.500 0.082 0.000 2.096 408 R HA -0.121 4.219 4.340 -0.000 0.000 0.235 408 R C 2.128 178.536 176.300 0.181 0.000 1.127 408 R CA 1.460 57.702 56.100 0.236 0.000 0.968 408 R CB -0.050 30.425 30.300 0.290 0.000 0.861 408 R HN 0.356 nan 8.270 nan 0.000 0.440 409 A N 1.093 123.987 122.820 0.124 0.000 1.940 409 A HA -0.155 4.165 4.320 -0.000 0.000 0.219 409 A C 1.710 179.323 177.584 0.048 0.000 1.176 409 A CA 1.333 53.424 52.037 0.089 0.000 0.631 409 A CB -0.181 18.861 19.000 0.070 0.000 0.814 409 A HN 0.229 nan 8.150 nan 0.000 0.446 410 R N -1.599 118.910 120.500 0.015 0.000 2.507 410 R HA 0.217 4.557 4.340 -0.000 0.000 0.298 410 R C -0.036 176.263 176.300 -0.001 0.000 0.999 410 R CA 0.103 56.189 56.100 -0.024 0.000 1.082 410 R CB 0.093 30.330 30.300 -0.105 0.000 1.246 410 R HN 0.467 nan 8.270 nan 0.000 0.553 411 K N 2.149 122.583 120.400 0.057 0.000 3.278 411 K HA -0.242 4.078 4.320 -0.000 0.000 0.270 411 K C -1.002 175.654 176.600 0.094 0.000 0.955 411 K CA 0.859 57.203 56.287 0.094 0.000 0.723 411 K CB -0.623 31.912 32.500 0.059 0.000 1.382 411 K HN 0.454 nan 8.250 nan 0.000 0.461 412 R N -0.155 120.397 120.500 0.087 0.000 2.734 412 R HA 0.622 4.962 4.340 -0.000 0.000 0.271 412 R C -0.920 175.435 176.300 0.092 0.000 1.021 412 R CA -1.150 55.016 56.100 0.110 0.000 0.893 412 R CB 1.137 31.475 30.300 0.062 0.000 1.244 412 R HN 0.076 nan 8.270 nan 0.000 0.464 413 I N 1.054 121.686 120.570 0.104 0.000 2.436 413 I HA 0.452 4.621 4.170 -0.000 0.000 0.289 413 I C 0.062 176.083 176.117 -0.161 0.000 1.010 413 I CA -0.942 60.246 61.300 -0.186 0.000 1.098 413 I CB 2.280 40.095 38.000 -0.308 0.000 1.266 413 I HN 0.869 nan 8.210 nan 0.000 0.434 414 G N 5.151 113.623 108.800 -0.547 0.000 2.389 414 G HA2 0.737 4.697 3.960 -0.000 0.000 0.328 414 G HA3 0.737 4.697 3.960 -0.000 0.000 0.328 414 G C -1.334 173.017 174.900 -0.915 0.000 1.133 414 G CA -0.236 44.288 45.100 -0.960 0.000 0.891 414 G HN 0.336 nan 8.290 nan 0.000 0.485 415 F N 0.313 119.923 119.950 -0.566 0.000 2.556 415 F HA 0.728 5.255 4.527 -0.000 0.000 0.314 415 F C 0.371 176.005 175.800 -0.276 0.000 1.106 415 F CA -0.570 57.212 58.000 -0.364 0.000 0.911 415 F CB 2.755 41.574 39.000 -0.301 0.000 1.190 415 F HN 0.722 nan 8.300 nan 0.000 0.448 416 A N 1.573 124.424 122.820 0.051 0.000 2.539 416 A HA 0.755 5.075 4.320 -0.000 0.000 0.296 416 A C -1.376 176.406 177.584 0.331 0.000 1.073 416 A CA -0.854 51.249 52.037 0.111 0.000 0.700 416 A CB 1.170 20.073 19.000 -0.162 0.000 1.296 416 A HN 0.465 nan 8.150 nan 0.000 0.405 417 V N 1.710 121.795 119.914 0.284 0.000 2.599 417 V HA 0.210 4.330 4.120 -0.000 0.000 0.300 417 V C 1.220 177.399 176.094 0.141 0.000 1.034 417 V CA 0.503 62.887 62.300 0.139 0.000 1.115 417 V CB 1.098 32.937 31.823 0.027 0.000 0.934 417 V HN 0.932 nan 8.190 nan 0.000 0.485 418 S N 4.042 119.762 115.700 0.034 0.000 2.548 418 S HA 0.390 4.860 4.470 -0.000 0.000 0.277 418 S C 1.270 175.962 174.600 0.153 0.000 1.315 418 S CA -0.144 58.123 58.200 0.112 0.000 1.050 418 S CB 1.289 64.524 63.200 0.059 0.000 0.918 418 S HN 0.994 nan 8.310 nan 0.000 0.497 419 A N 3.109 125.979 122.820 0.083 0.000 2.172 419 A HA -0.008 4.312 4.320 -0.000 0.000 0.216 419 A C 1.782 179.390 177.584 0.041 0.000 1.154 419 A CA 1.139 53.206 52.037 0.050 0.000 0.701 419 A CB -1.058 17.930 19.000 -0.020 0.000 0.789 419 A HN 1.243 nan 8.150 nan 0.000 0.465 420 c N -0.704 117.921 118.600 0.041 0.000 2.760 420 c HA 0.394 4.964 4.570 -0.000 0.000 0.293 420 c C 0.742 174.836 174.090 0.006 0.000 1.383 420 c CA -0.430 55.901 56.329 0.003 0.000 1.771 420 c CB -1.970 40.529 42.510 -0.018 0.000 2.353 420 c HN 0.645 nan 8.230 nan 0.000 0.578 421 H N 0.345 119.386 119.070 -0.047 0.000 2.629 421 H HA 0.530 5.086 4.556 -0.000 0.000 0.357 421 H C -0.783 174.536 175.328 -0.016 0.000 1.121 421 H CA -0.184 55.817 56.048 -0.078 0.000 1.406 421 H CB 0.986 30.648 29.762 -0.167 0.000 1.456 421 H HN 0.162 nan 8.280 nan 0.000 0.579 422 V N 6.086 125.911 119.914 -0.148 0.000 2.530 422 V HA 0.181 4.301 4.120 -0.000 0.000 0.282 422 V C 0.643 176.580 176.094 -0.262 0.000 1.048 422 V CA -0.018 62.128 62.300 -0.256 0.000 0.997 422 V CB 0.324 32.025 31.823 -0.203 0.000 0.987 422 V HN 1.041 nan 8.190 nan 0.000 0.477 423 H N 2.640 121.463 119.070 -0.412 0.000 2.984 423 H HA 0.686 5.242 4.556 -0.000 0.000 0.277 423 H C -1.497 173.623 175.328 -0.346 0.000 1.502 423 H CA -0.844 54.990 56.048 -0.356 0.000 1.195 423 H CB 1.740 31.345 29.762 -0.262 0.000 1.866 423 H HN 0.630 nan 8.280 nan 0.000 0.594 424 D N -1.343 118.967 120.400 -0.150 0.000 2.687 424 D HA 0.090 4.729 4.640 -0.000 0.000 0.264 424 D C 1.080 177.342 176.300 -0.063 0.000 1.091 424 D CA -0.561 53.325 54.000 -0.191 0.000 1.123 424 D CB 0.959 41.676 40.800 -0.137 0.000 1.407 424 D HN 0.591 nan 8.370 nan 0.000 0.591 425 E N -0.148 119.886 120.200 -0.276 0.000 2.338 425 E HA -0.113 4.237 4.350 -0.000 0.000 0.197 425 E C 1.056 177.388 176.600 -0.448 0.000 1.007 425 E CA 1.010 57.157 56.400 -0.421 0.000 0.849 425 E CB -0.457 28.832 29.700 -0.686 0.000 0.774 425 E HN 0.581 nan 8.360 nan 0.000 0.506 426 F N 0.684 120.668 119.950 0.057 0.000 2.559 426 F HA 0.308 4.835 4.527 -0.000 0.000 0.286 426 F C 1.497 177.326 175.800 0.048 0.000 1.108 426 F CA -0.150 57.880 58.000 0.050 0.000 1.436 426 F CB 0.434 39.466 39.000 0.052 0.000 1.130 426 F HN -0.235 nan 8.300 nan 0.000 0.584 427 R N -0.722 119.899 120.500 0.202 0.000 2.837 427 R HA 0.608 4.948 4.340 -0.000 0.000 0.271 427 R C -0.917 175.432 176.300 0.082 0.000 0.993 427 R CA -0.616 55.563 56.100 0.131 0.000 0.931 427 R CB 2.187 32.568 30.300 0.134 0.000 1.206 427 R HN -0.169 nan 8.270 nan 0.000 0.474 428 T N -0.391 114.191 114.554 0.046 0.000 2.883 428 T HA 0.636 4.986 4.350 -0.000 0.000 0.301 428 T C -0.992 173.721 174.700 0.023 0.000 1.158 428 T CA -0.426 61.699 62.100 0.040 0.000 1.007 428 T CB 1.615 70.428 68.868 -0.091 0.000 1.186 428 T HN 0.671 nan 8.240 nan 0.000 0.499 429 A N 1.547 124.321 122.820 -0.077 0.000 2.346 429 A HA 0.831 5.151 4.320 -0.000 0.000 0.252 429 A C 0.356 177.847 177.584 -0.155 0.000 1.089 429 A CA 0.146 52.027 52.037 -0.259 0.000 0.797 429 A CB -0.251 18.290 19.000 -0.765 0.000 1.047 429 A HN 1.557 nan 8.150 nan 0.000 0.494 430 A N -0.380 122.454 122.820 0.024 0.000 2.606 430 A HA 0.649 4.969 4.320 -0.000 0.000 0.293 430 A C -1.383 176.291 177.584 0.150 0.000 1.082 430 A CA -0.390 51.688 52.037 0.067 0.000 0.685 430 A CB 1.403 20.419 19.000 0.028 0.000 1.284 430 A HN 1.431 nan 8.150 nan 0.000 0.408 431 V N 1.691 121.664 119.914 0.099 0.000 2.488 431 V HA 0.537 4.657 4.120 -0.000 0.000 0.293 431 V C -0.673 175.375 176.094 -0.076 0.000 1.027 431 V CA -0.281 62.037 62.300 0.030 0.000 0.862 431 V CB 1.196 33.096 31.823 0.129 0.000 1.008 431 V HN 0.959 nan 8.190 nan 0.000 0.428 432 E N 2.494 122.549 120.200 -0.243 0.000 2.367 432 E HA 0.880 5.230 4.350 -0.000 0.000 0.273 432 E C -0.109 176.082 176.600 -0.682 0.000 0.903 432 E CA -0.819 55.379 56.400 -0.338 0.000 0.764 432 E CB 3.038 32.683 29.700 -0.092 0.000 1.252 432 E HN 0.847 nan 8.360 nan 0.000 0.446 433 G N 1.139 109.390 108.800 -0.914 0.000 2.495 433 G HA2 0.497 4.457 3.960 -0.000 0.000 0.294 433 G HA3 0.497 4.457 3.960 -0.000 0.000 0.294 433 G C -2.978 171.558 174.900 -0.606 0.000 1.397 433 G CA -0.748 43.640 45.100 -1.187 0.000 0.790 433 G HN 0.383 nan 8.290 nan 0.000 0.486 434 P HA 0.797 nan 4.420 nan 0.000 0.285 434 P C -1.610 175.335 177.300 -0.591 0.000 1.285 434 P CA -0.643 62.239 63.100 -0.362 0.000 0.854 434 P CB 1.755 33.520 31.700 0.108 0.000 1.180 435 F N -1.285 118.687 119.950 0.037 0.000 2.551 435 F HA 0.307 4.834 4.527 -0.000 0.000 0.316 435 F C 0.124 175.961 175.800 0.061 0.000 1.089 435 F CA -1.140 56.896 58.000 0.061 0.000 0.915 435 F CB 2.006 41.074 39.000 0.114 0.000 1.186 435 F HN -0.094 nan 8.300 nan 0.000 0.456 436 V N 2.204 122.249 119.914 0.219 0.000 2.455 436 V HA 0.378 4.498 4.120 -0.000 0.000 0.273 436 V C -0.263 175.899 176.094 0.112 0.000 1.045 436 V CA 0.107 62.488 62.300 0.135 0.000 0.976 436 V CB 0.725 32.604 31.823 0.092 0.000 0.993 436 V HN 0.825 nan 8.190 nan 0.000 0.475 437 T N 6.577 121.187 114.554 0.092 0.000 2.928 437 T HA 0.602 4.952 4.350 -0.000 0.000 0.296 437 T C -0.480 174.245 174.700 0.042 0.000 1.000 437 T CA -0.486 61.644 62.100 0.049 0.000 0.989 437 T CB 1.315 70.210 68.868 0.044 0.000 1.005 437 T HN 0.305 nan 8.240 nan 0.000 0.442 438 L N 1.786 123.022 121.223 0.023 0.000 2.358 438 L HA 0.501 4.841 4.340 -0.000 0.000 0.268 438 L C 0.116 176.997 176.870 0.017 0.000 1.032 438 L CA -0.979 53.874 54.840 0.022 0.000 0.805 438 L CB 0.565 42.633 42.059 0.015 0.000 1.253 438 L HN 0.656 nan 8.230 nan 0.000 0.452 439 D N 1.199 121.611 120.400 0.019 0.000 2.701 439 D HA -0.226 4.414 4.640 -0.000 0.000 0.235 439 D C 1.096 177.409 176.300 0.021 0.000 1.155 439 D CA 0.817 54.827 54.000 0.017 0.000 0.649 439 D CB -0.478 40.327 40.800 0.007 0.000 1.050 439 D HN 0.584 nan 8.370 nan 0.000 0.425 440 M N -0.480 119.138 119.600 0.031 0.000 2.229 440 M HA -0.145 4.335 4.480 -0.000 0.000 0.264 440 M C 2.009 178.336 176.300 0.044 0.000 1.063 440 M CA 1.338 56.661 55.300 0.039 0.000 1.114 440 M CB -0.118 32.511 32.600 0.049 0.000 1.387 440 M HN 0.069 nan 8.290 nan 0.000 0.420 441 E N 0.457 120.681 120.200 0.041 0.000 2.204 441 E HA -0.181 4.169 4.350 -0.000 0.000 0.195 441 E C 1.221 177.844 176.600 0.038 0.000 0.990 441 E CA 0.752 57.177 56.400 0.042 0.000 0.821 441 E CB -0.125 29.595 29.700 0.032 0.000 0.750 441 E HN 0.484 nan 8.360 nan 0.000 0.477 442 D N -0.045 120.373 120.400 0.029 0.000 2.348 442 D HA -0.080 4.560 4.640 -0.000 0.000 0.216 442 D C 1.475 177.797 176.300 0.036 0.000 0.970 442 D CA 0.530 54.545 54.000 0.024 0.000 0.889 442 D CB -0.023 40.782 40.800 0.010 0.000 0.912 442 D HN 0.253 nan 8.370 nan 0.000 0.524 443 c N 0.792 119.421 118.600 0.047 0.000 2.481 443 c HA 0.158 4.728 4.570 -0.000 0.000 0.275 443 c C 1.649 175.802 174.090 0.104 0.000 1.419 443 c CA -0.318 56.049 56.329 0.062 0.000 1.773 443 c CB -0.954 41.599 42.510 0.071 0.000 1.862 443 c HN 0.192 nan 8.230 nan 0.000 0.530 444 G N -0.964 107.899 108.800 0.106 0.000 2.432 444 G HA2 0.385 4.345 3.960 -0.000 0.000 0.257 444 G HA3 0.385 4.345 3.960 -0.000 0.000 0.257 444 G C -0.977 174.033 174.900 0.184 0.000 1.238 444 G CA 0.049 45.235 45.100 0.144 0.000 0.838 444 G HN 0.395 nan 8.290 nan 0.000 0.547 445 Y N 2.231 122.593 120.300 0.102 0.000 2.352 445 Y HA 0.412 4.962 4.550 -0.000 0.000 0.326 445 Y C 0.306 176.265 175.900 0.099 0.000 1.166 445 Y CA -0.940 57.229 58.100 0.115 0.000 1.182 445 Y CB 1.074 39.647 38.460 0.188 0.000 1.216 445 Y HN 0.496 nan 8.280 nan 0.000 0.474 446 N N 0.000 118.336 118.700 -0.607 0.000 1.763 446 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 446 N CA 0.000 52.792 53.050 -0.429 0.000 0.885 446 N CB 0.000 38.330 38.487 -0.263 0.000 1.341 446 N HN 0.000 nan 8.380 nan 0.000 0.667