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 2qmd_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 0.000 174.864 174.900 -0.059 0.000 0.946 58 G CA 0.000 44.996 45.100 -0.174 0.000 0.502 59 S N -0.206 115.363 115.700 -0.217 0.000 2.614 59 S HA 0.756 5.225 4.470 -0.000 0.000 0.288 59 S C -1.299 173.094 174.600 -0.344 0.000 1.137 59 S CA -0.759 57.375 58.200 -0.110 0.000 0.992 59 S CB 1.416 64.549 63.200 -0.111 0.000 1.026 59 S HN 0.192 nan 8.310 nan 0.000 0.486 60 F N 2.338 122.318 119.950 0.049 0.000 2.523 60 F HA 0.355 4.882 4.527 -0.000 0.000 0.322 60 F C 1.137 176.968 175.800 0.052 0.000 1.361 60 F CA -1.020 57.016 58.000 0.060 0.000 1.151 60 F CB 0.747 39.801 39.000 0.091 0.000 1.391 60 F HN 0.479 nan 8.300 nan 0.000 0.566 61 V N 0.649 120.634 119.914 0.118 0.000 2.453 61 V HA -0.276 3.844 4.120 -0.000 0.000 0.252 61 V C 2.450 178.612 176.094 0.112 0.000 1.068 61 V CA 2.204 64.558 62.300 0.091 0.000 1.070 61 V CB -0.354 31.494 31.823 0.041 0.000 0.664 61 V HN 0.613 nan 8.190 nan 0.000 0.461 62 E N 0.103 120.384 120.200 0.136 0.000 2.338 62 E HA -0.180 4.170 4.350 -0.000 0.000 0.197 62 E C 1.774 178.481 176.600 0.178 0.000 1.007 62 E CA 1.304 57.793 56.400 0.150 0.000 0.849 62 E CB -0.296 29.486 29.700 0.136 0.000 0.774 62 E HN 0.616 nan 8.360 nan 0.000 0.506 63 M N 0.519 120.230 119.600 0.185 0.000 2.331 63 M HA 0.159 4.639 4.480 -0.000 0.000 0.266 63 M C 0.270 176.638 176.300 0.113 0.000 1.055 63 M CA -0.147 55.248 55.300 0.159 0.000 1.048 63 M CB 1.324 34.018 32.600 0.157 0.000 1.460 63 M HN -0.220 nan 8.290 nan 0.000 0.519 64 V N 3.024 123.004 119.914 0.110 0.000 2.673 64 V HA -0.087 4.033 4.120 -0.000 0.000 0.303 64 V C 0.161 176.266 176.094 0.019 0.000 1.046 64 V CA 0.715 63.053 62.300 0.063 0.000 1.126 64 V CB 0.128 31.986 31.823 0.058 0.000 0.934 64 V HN 0.556 nan 8.190 nan 0.000 0.487 65 D N 2.726 123.124 120.400 -0.003 0.000 2.981 65 D HA -0.166 4.473 4.640 -0.000 0.000 0.223 65 D C 0.849 177.112 176.300 -0.063 0.000 1.151 65 D CA 1.216 55.197 54.000 -0.033 0.000 0.827 65 D CB -1.192 39.585 40.800 -0.037 0.000 1.101 65 D HN 0.925 nan 8.370 nan 0.000 0.426 66 N N 0.079 118.756 118.700 -0.038 0.000 2.398 66 N HA -0.005 4.735 4.740 -0.000 0.000 0.188 66 N C 0.412 175.891 175.510 -0.051 0.000 1.122 66 N CA 0.174 53.194 53.050 -0.049 0.000 0.866 66 N CB 0.179 38.695 38.487 0.047 0.000 0.970 66 N HN 0.347 nan 8.380 nan 0.000 0.462 67 L N 0.123 121.308 121.223 -0.064 0.000 2.334 67 L HA 0.548 4.888 4.340 -0.000 0.000 0.272 67 L C 0.343 177.116 176.870 -0.160 0.000 1.020 67 L CA -0.871 53.910 54.840 -0.098 0.000 0.812 67 L CB 1.552 43.592 42.059 -0.033 0.000 1.264 67 L HN -0.068 nan 8.230 nan 0.000 0.439 68 R N 0.255 120.514 120.500 -0.403 0.000 2.836 68 R HA 0.844 5.183 4.340 -0.000 0.000 0.269 68 R C -0.478 175.473 176.300 -0.582 0.000 1.010 68 R CA -0.519 55.289 56.100 -0.486 0.000 0.930 68 R CB 2.287 32.272 30.300 -0.525 0.000 1.218 68 R HN 0.860 nan 8.270 nan 0.000 0.473 69 G N 0.858 109.466 108.800 -0.320 0.000 2.331 69 G HA2 0.019 3.979 3.960 -0.000 0.000 0.479 69 G HA3 0.019 3.979 3.960 -0.000 0.000 0.479 69 G C -1.796 172.751 174.900 -0.589 0.000 1.262 69 G CA -0.541 44.356 45.100 -0.337 0.000 1.029 69 G HN 0.693 nan 8.290 nan 0.000 0.487 70 K N -2.315 117.600 120.400 -0.809 0.000 2.579 70 K HA 0.692 5.012 4.320 -0.000 0.000 0.284 70 K C 1.212 177.517 176.600 -0.491 0.000 0.990 70 K CA 0.085 56.012 56.287 -0.600 0.000 0.880 70 K CB 1.246 33.616 32.500 -0.217 0.000 1.488 70 K HN 1.325 nan 8.250 nan 0.000 0.425 71 S N 0.131 115.766 115.700 -0.108 0.000 2.383 71 S HA -0.157 4.313 4.470 -0.000 0.000 0.229 71 S C 1.871 176.481 174.600 0.016 0.000 1.030 71 S CA 1.422 59.663 58.200 0.069 0.000 1.002 71 S CB -0.927 62.359 63.200 0.142 0.000 0.829 71 S HN 0.828 nan 8.310 nan 0.000 0.467 72 G N 0.444 109.238 108.800 -0.011 0.000 2.471 72 G HA2 0.007 3.966 3.960 -0.000 0.000 0.219 72 G HA3 0.007 3.966 3.960 -0.000 0.000 0.219 72 G C 1.359 176.262 174.900 0.006 0.000 1.125 72 G CA 0.493 45.594 45.100 0.001 0.000 0.775 72 G HN 0.661 nan 8.290 nan 0.000 0.548 73 Q N -0.981 118.818 119.800 -0.002 0.000 2.164 73 Q HA 0.385 4.725 4.340 -0.000 0.000 0.226 73 Q C 0.666 176.806 176.000 0.233 0.000 0.813 73 Q CA 0.133 55.984 55.803 0.079 0.000 0.978 73 Q CB 1.825 30.579 28.738 0.027 0.000 1.149 73 Q HN 0.432 nan 8.270 nan 0.000 0.489 74 G N 0.815 109.651 108.800 0.061 0.000 2.690 74 G HA2 -0.228 3.731 3.960 -0.000 0.000 0.686 74 G HA3 -0.228 3.731 3.960 -0.000 0.000 0.686 74 G C -1.324 173.519 174.900 -0.095 0.000 1.277 74 G CA -0.968 44.154 45.100 0.036 0.000 0.799 74 G HN 0.128 nan 8.290 nan 0.000 0.613 75 Y N 0.380 120.693 120.300 0.023 0.000 2.330 75 Y HA 0.660 5.210 4.550 -0.000 0.000 0.336 75 Y C 0.762 176.645 175.900 -0.029 0.000 1.036 75 Y CA -0.123 57.959 58.100 -0.029 0.000 1.125 75 Y CB 1.617 40.035 38.460 -0.071 0.000 1.194 75 Y HN 0.789 nan 8.280 nan 0.000 0.469 76 Y N 0.304 120.647 120.300 0.071 0.000 2.570 76 Y HA 0.836 5.386 4.550 -0.000 0.000 0.345 76 Y C -1.689 174.233 175.900 0.038 0.000 1.014 76 Y CA -1.713 56.387 58.100 -0.000 0.000 1.063 76 Y CB 1.040 39.524 38.460 0.039 0.000 1.272 76 Y HN 0.405 nan 8.280 nan 0.000 0.477 77 V N 1.704 121.729 119.914 0.184 0.000 2.823 77 V HA 0.388 4.508 4.120 -0.000 0.000 0.312 77 V C -0.770 175.432 176.094 0.180 0.000 1.072 77 V CA -0.853 61.513 62.300 0.110 0.000 0.937 77 V CB 1.801 33.633 31.823 0.016 0.000 1.013 77 V HN 0.987 nan 8.190 nan 0.000 0.430 78 E N 5.256 125.564 120.200 0.180 0.000 2.338 78 E HA 0.479 4.829 4.350 -0.000 0.000 0.272 78 E C -0.829 175.820 176.600 0.080 0.000 1.029 78 E CA -0.209 56.291 56.400 0.167 0.000 0.872 78 E CB 0.879 30.702 29.700 0.205 0.000 1.015 78 E HN 0.676 nan 8.360 nan 0.000 0.417 79 M N 1.959 121.590 119.600 0.051 0.000 2.631 79 M HA 0.336 4.816 4.480 -0.000 0.000 0.288 79 M C -0.734 175.576 176.300 0.016 0.000 1.260 79 M CA -0.955 54.345 55.300 -0.000 0.000 0.842 79 M CB 2.509 35.077 32.600 -0.053 0.000 1.743 79 M HN 0.553 nan 8.290 nan 0.000 0.461 80 T N -0.364 114.195 114.554 0.007 0.000 2.876 80 T HA 0.809 5.158 4.350 -0.000 0.000 0.289 80 T C -0.707 174.004 174.700 0.018 0.000 1.014 80 T CA -0.808 61.301 62.100 0.014 0.000 0.986 80 T CB 1.525 70.402 68.868 0.015 0.000 1.021 80 T HN 0.686 nan 8.240 nan 0.000 0.458 81 V N -0.797 119.113 119.914 -0.005 0.000 2.735 81 V HA 0.991 5.111 4.120 -0.000 0.000 0.310 81 V C 0.462 176.578 176.094 0.037 0.000 1.061 81 V CA 0.164 62.440 62.300 -0.040 0.000 0.913 81 V CB 0.620 32.265 31.823 -0.296 0.000 1.005 81 V HN 2.014 nan 8.190 nan 0.000 0.428 82 G N 3.126 111.986 108.800 0.100 0.000 2.796 82 G HA2 0.121 4.081 3.960 -0.000 0.000 0.571 82 G HA3 0.121 4.081 3.960 -0.000 0.000 0.571 82 G C -0.379 174.589 174.900 0.113 0.000 1.370 82 G CA -0.281 44.921 45.100 0.170 0.000 0.856 82 G HN 1.833 nan 8.290 nan 0.000 0.538 83 S N 2.370 118.137 115.700 0.111 0.000 2.733 83 S HA 0.686 5.155 4.470 -0.000 0.000 0.294 83 S C -2.102 172.536 174.600 0.063 0.000 1.149 83 S CA -0.410 57.835 58.200 0.075 0.000 1.034 83 S CB 2.803 66.044 63.200 0.069 0.000 1.015 83 S HN 0.833 nan 8.310 nan 0.000 0.486 84 P HA 0.271 nan 4.420 nan 0.000 0.272 84 P C -2.902 174.425 177.300 0.046 0.000 1.230 84 P CA -1.530 61.593 63.100 0.039 0.000 0.788 84 P CB -0.566 31.149 31.700 0.026 0.000 0.949 85 P HA 0.059 nan 4.420 nan 0.000 0.261 85 P C -0.479 176.842 177.300 0.034 0.000 1.183 85 P CA 0.846 63.968 63.100 0.038 0.000 0.761 85 P CB 0.093 31.808 31.700 0.026 0.000 0.785 86 Q N 1.789 121.614 119.800 0.041 0.000 2.347 86 Q HA 0.289 4.629 4.340 -0.000 0.000 0.262 86 Q C -0.321 175.689 176.000 0.016 0.000 0.980 86 Q CA -0.453 55.369 55.803 0.032 0.000 0.867 86 Q CB 1.095 29.875 28.738 0.070 0.000 1.242 86 Q HN 0.344 nan 8.270 nan 0.000 0.453 87 T N 3.906 118.468 114.554 0.013 0.000 2.832 87 T HA 0.472 4.822 4.350 -0.000 0.000 0.296 87 T C -0.212 174.493 174.700 0.009 0.000 0.968 87 T CA -0.103 62.008 62.100 0.019 0.000 1.107 87 T CB 0.243 69.130 68.868 0.033 0.000 0.916 87 T HN 0.336 nan 8.240 nan 0.000 0.517 88 L N 3.387 124.621 121.223 0.019 0.000 2.434 88 L HA 0.448 4.788 4.340 -0.000 0.000 0.260 88 L C -0.191 176.709 176.870 0.051 0.000 0.983 88 L CA -1.033 53.814 54.840 0.011 0.000 0.820 88 L CB 2.285 44.345 42.059 0.000 0.000 1.361 88 L HN 0.566 nan 8.230 nan 0.000 0.410 89 N N 2.800 121.522 118.700 0.037 0.000 2.455 89 N HA 0.524 5.264 4.740 -0.000 0.000 0.280 89 N C -1.141 174.438 175.510 0.116 0.000 1.055 89 N CA -0.531 52.568 53.050 0.081 0.000 0.961 89 N CB 1.334 39.737 38.487 -0.139 0.000 1.121 89 N HN 0.251 nan 8.380 nan 0.000 0.476 90 I N 2.980 123.642 120.570 0.153 0.000 2.418 90 I HA 0.183 4.353 4.170 -0.000 0.000 0.287 90 I C -0.239 175.857 176.117 -0.036 0.000 1.008 90 I CA -0.850 60.498 61.300 0.080 0.000 1.104 90 I CB 1.331 39.381 38.000 0.083 0.000 1.264 90 I HN 0.439 nan 8.210 nan 0.000 0.438 91 L N 7.952 128.970 121.223 -0.341 0.000 2.584 91 L HA 0.065 4.404 4.340 -0.000 0.000 0.272 91 L C -0.094 176.597 176.870 -0.299 0.000 1.195 91 L CA 0.536 55.017 54.840 -0.598 0.000 0.920 91 L CB 0.486 41.749 42.059 -1.328 0.000 1.173 91 L HN 0.334 nan 8.230 nan 0.000 0.489 92 V N 5.394 125.193 119.914 -0.191 0.000 2.405 92 V HA 0.190 4.310 4.120 -0.000 0.000 0.264 92 V C -0.145 175.853 176.094 -0.160 0.000 1.048 92 V CA -0.234 61.964 62.300 -0.170 0.000 0.966 92 V CB 0.760 32.503 31.823 -0.134 0.000 1.015 92 V HN 0.790 nan 8.190 nan 0.000 0.477 93 D N 3.366 123.674 120.400 -0.153 0.000 2.440 93 D HA 0.231 4.871 4.640 -0.000 0.000 0.252 93 D C 1.103 177.373 176.300 -0.050 0.000 1.180 93 D CA -0.216 53.731 54.000 -0.087 0.000 0.894 93 D CB 1.727 42.490 40.800 -0.062 0.000 1.111 93 D HN 0.578 nan 8.370 nan 0.000 0.544 94 T N -0.156 114.373 114.554 -0.043 0.000 3.160 94 T HA 0.136 4.486 4.350 -0.000 0.000 0.257 94 T C 1.504 176.343 174.700 0.232 0.000 1.147 94 T CA 0.296 62.422 62.100 0.044 0.000 1.064 94 T CB 0.183 68.966 68.868 -0.141 0.000 0.949 94 T HN 0.295 nan 8.240 nan 0.000 0.526 95 G N 0.843 109.744 108.800 0.168 0.000 3.284 95 G HA2 0.451 4.410 3.960 -0.000 0.000 0.236 95 G HA3 0.451 4.410 3.960 -0.000 0.000 0.236 95 G C 0.276 175.321 174.900 0.241 0.000 1.158 95 G CA 0.105 45.345 45.100 0.234 0.000 0.774 95 G HN 0.776 nan 8.290 nan 0.000 0.545 96 S N -2.113 113.684 115.700 0.162 0.000 2.688 96 S HA 0.630 5.100 4.470 -0.000 0.000 0.275 96 S C -0.106 174.544 174.600 0.082 0.000 1.175 96 S CA -0.292 57.995 58.200 0.146 0.000 0.818 96 S CB 1.693 65.096 63.200 0.339 0.000 1.157 96 S HN -0.063 nan 8.310 nan 0.000 0.482 97 S N 0.157 115.902 115.700 0.075 0.000 2.900 97 S HA 0.388 4.857 4.470 -0.000 0.000 0.253 97 S C -0.636 174.048 174.600 0.140 0.000 1.029 97 S CA -0.442 57.802 58.200 0.072 0.000 1.096 97 S CB -0.349 62.862 63.200 0.018 0.000 1.067 97 S HN 0.667 nan 8.310 nan 0.000 0.610 98 N N 1.325 120.148 118.700 0.205 0.000 2.430 98 N HA 0.455 5.195 4.740 -0.000 0.000 0.292 98 N C -1.255 174.467 175.510 0.353 0.000 1.051 98 N CA -0.414 52.807 53.050 0.285 0.000 0.917 98 N CB 1.016 39.716 38.487 0.355 0.000 1.164 98 N HN 0.287 nan 8.380 nan 0.000 0.484 99 F N 2.012 122.044 119.950 0.136 0.000 2.391 99 F HA 0.670 5.197 4.527 -0.000 0.000 0.359 99 F C -0.381 175.425 175.800 0.010 0.000 1.122 99 F CA -0.625 57.406 58.000 0.052 0.000 1.120 99 F CB 0.363 39.388 39.000 0.041 0.000 1.142 99 F HN 0.469 nan 8.300 nan 0.000 0.483 100 A N 5.694 128.358 122.820 -0.259 0.000 2.515 100 A HA 0.739 5.059 4.320 -0.000 0.000 0.298 100 A C -1.520 175.780 177.584 -0.473 0.000 1.059 100 A CA -0.525 51.191 52.037 -0.536 0.000 0.698 100 A CB 1.742 20.229 19.000 -0.855 0.000 1.289 100 A HN 1.027 nan 8.150 nan 0.000 0.404 101 V N -0.507 119.145 119.914 -0.436 0.000 2.841 101 V HA 0.905 5.025 4.120 -0.000 0.000 0.310 101 V C 0.371 176.456 176.094 -0.016 0.000 1.090 101 V CA -0.202 61.993 62.300 -0.176 0.000 0.930 101 V CB 1.195 32.862 31.823 -0.260 0.000 1.014 101 V HN 1.830 nan 8.190 nan 0.000 0.425 102 G N 2.052 110.951 108.800 0.164 0.000 2.321 102 G HA2 0.503 4.463 3.960 -0.000 0.000 0.237 102 G HA3 0.503 4.463 3.960 -0.000 0.000 0.237 102 G C 0.559 175.521 174.900 0.104 0.000 1.282 102 G CA 0.203 45.384 45.100 0.136 0.000 0.886 102 G HN 2.055 nan 8.290 nan 0.000 0.528 103 A N 1.194 124.030 122.820 0.027 0.000 2.624 103 A HA 0.783 5.103 4.320 -0.000 0.000 0.287 103 A C 0.603 178.080 177.584 -0.179 0.000 1.087 103 A CA 0.792 52.863 52.037 0.057 0.000 0.964 103 A CB 0.121 19.132 19.000 0.019 0.000 1.231 103 A HN 2.016 nan 8.150 nan 0.000 0.551 104 A N -0.200 122.291 122.820 -0.549 0.000 2.605 104 A HA 0.713 5.032 4.320 -0.000 0.000 0.294 104 A C -3.289 173.716 177.584 -0.966 0.000 1.062 104 A CA -1.224 50.328 52.037 -0.809 0.000 0.682 104 A CB 0.351 19.160 19.000 -0.318 0.000 1.278 104 A HN 0.005 nan 8.150 nan 0.000 0.410 105 P HA 0.155 nan 4.420 nan 0.000 0.263 105 P C -0.841 176.331 177.300 -0.213 0.000 1.175 105 P CA 0.913 63.754 63.100 -0.430 0.000 0.761 105 P CB 0.117 31.691 31.700 -0.210 0.000 0.794 106 H N 4.524 123.447 119.070 -0.245 0.000 3.029 106 H HA 0.167 4.723 4.556 -0.000 0.000 0.358 106 H C -2.090 173.127 175.328 -0.186 0.000 1.129 106 H CA -1.883 54.028 56.048 -0.228 0.000 1.230 106 H CB 2.305 31.891 29.762 -0.293 0.000 1.827 106 H HN 0.250 nan 8.280 nan 0.000 0.530 107 P HA -0.094 nan 4.420 nan 0.000 0.223 107 P C 0.806 178.246 177.300 0.234 0.000 1.144 107 P CA 1.097 64.115 63.100 -0.136 0.000 0.783 107 P CB -0.049 31.482 31.700 -0.281 0.000 0.771 108 F N -0.942 119.175 119.950 0.279 0.000 2.727 108 F HA 0.239 4.766 4.527 -0.000 0.000 0.302 108 F C 1.240 176.982 175.800 -0.098 0.000 1.097 108 F CA -0.661 57.383 58.000 0.073 0.000 1.330 108 F CB 0.350 39.377 39.000 0.045 0.000 1.084 108 F HN -0.250 nan 8.300 nan 0.000 0.578 109 L N 1.330 122.584 121.223 0.052 0.000 2.317 109 L HA 0.243 4.583 4.340 -0.000 0.000 0.281 109 L C 1.072 177.947 176.870 0.008 0.000 1.024 109 L CA -0.593 54.172 54.840 -0.126 0.000 0.810 109 L CB 1.120 43.006 42.059 -0.288 0.000 1.240 109 L HN 0.183 nan 8.230 nan 0.000 0.427 110 H N 2.565 121.618 119.070 -0.028 0.000 2.652 110 H HA 0.283 4.839 4.556 -0.000 0.000 0.274 110 H C -0.149 175.177 175.328 -0.003 0.000 1.021 110 H CA -0.525 55.520 56.048 -0.004 0.000 1.187 110 H CB 0.654 30.403 29.762 -0.022 0.000 1.505 110 H HN 0.675 nan 8.280 nan 0.000 0.530 111 R N -0.151 120.211 120.500 -0.230 0.000 2.690 111 R HA 0.438 4.778 4.340 -0.000 0.000 0.269 111 R C -2.079 174.185 176.300 -0.060 0.000 1.037 111 R CA -0.989 55.001 56.100 -0.184 0.000 0.877 111 R CB 1.393 31.556 30.300 -0.228 0.000 1.255 111 R HN 0.105 nan 8.270 nan 0.000 0.467 112 Y N -1.582 118.654 120.300 -0.106 0.000 2.656 112 Y HA 0.471 5.021 4.550 -0.000 0.000 0.334 112 Y C -1.711 174.202 175.900 0.022 0.000 1.179 112 Y CA -1.705 56.354 58.100 -0.068 0.000 1.050 112 Y CB 0.656 39.062 38.460 -0.090 0.000 1.308 112 Y HN 0.603 nan 8.280 nan 0.000 0.456 113 Y N 2.987 123.336 120.300 0.082 0.000 2.496 113 Y HA 0.302 4.852 4.550 -0.000 0.000 0.334 113 Y C -0.489 175.425 175.900 0.022 0.000 1.080 113 Y CA -0.554 57.542 58.100 -0.007 0.000 1.355 113 Y CB 0.745 39.182 38.460 -0.038 0.000 1.193 113 Y HN 0.687 nan 8.280 nan 0.000 0.523 114 Q N 7.387 127.103 119.800 -0.139 0.000 2.509 114 Q HA 0.275 4.614 4.340 -0.000 0.000 0.236 114 Q C 0.970 176.673 176.000 -0.495 0.000 1.073 114 Q CA -0.457 55.181 55.803 -0.275 0.000 0.867 114 Q CB 1.001 29.621 28.738 -0.197 0.000 1.181 114 Q HN 0.805 nan 8.270 nan 0.000 0.526 115 R N 1.173 121.170 120.500 -0.838 0.000 2.105 115 R HA -0.204 4.136 4.340 -0.000 0.000 0.239 115 R C 2.044 178.021 176.300 -0.539 0.000 1.135 115 R CA 1.523 57.019 56.100 -1.006 0.000 0.967 115 R CB 0.075 29.535 30.300 -1.401 0.000 0.861 115 R HN 0.583 nan 8.270 nan 0.000 0.442 116 Q N 1.041 120.633 119.800 -0.347 0.000 2.437 116 Q HA -0.114 4.226 4.340 -0.000 0.000 0.210 116 Q C 1.456 177.400 176.000 -0.094 0.000 0.972 116 Q CA 1.384 57.087 55.803 -0.167 0.000 0.903 116 Q CB -0.116 28.554 28.738 -0.114 0.000 0.967 116 Q HN 0.437 nan 8.270 nan 0.000 0.486 117 L N 0.586 121.745 121.223 -0.108 0.000 2.607 117 L HA 0.263 4.603 4.340 -0.000 0.000 0.228 117 L C 0.769 177.638 176.870 -0.001 0.000 1.123 117 L CA -0.175 54.636 54.840 -0.048 0.000 0.890 117 L CB 0.397 42.423 42.059 -0.055 0.000 1.103 117 L HN -0.017 nan 8.230 nan 0.000 0.468 118 S N -0.349 115.360 115.700 0.015 0.000 2.422 118 S HA 0.174 4.644 4.470 -0.000 0.000 0.308 118 S C 1.229 175.903 174.600 0.124 0.000 1.097 118 S CA -0.468 57.792 58.200 0.100 0.000 1.099 118 S CB 1.210 64.528 63.200 0.196 0.000 0.976 118 S HN 0.315 nan 8.310 nan 0.000 0.471 119 S N 2.996 118.754 115.700 0.097 0.000 2.481 119 S HA -0.084 4.386 4.470 -0.000 0.000 0.231 119 S C 1.414 176.074 174.600 0.100 0.000 0.996 119 S CA 1.080 59.332 58.200 0.086 0.000 0.942 119 S CB -0.670 62.565 63.200 0.058 0.000 0.768 119 S HN 0.848 nan 8.310 nan 0.000 0.520 120 T N -2.433 112.195 114.554 0.124 0.000 3.069 120 T HA 0.225 4.574 4.350 -0.000 0.000 0.252 120 T C 0.213 175.001 174.700 0.147 0.000 1.053 120 T CA -0.639 61.529 62.100 0.112 0.000 0.964 120 T CB -0.713 68.213 68.868 0.096 0.000 1.005 120 T HN 0.399 nan 8.240 nan 0.000 0.532 121 Y N 3.373 123.721 120.300 0.081 0.000 2.620 121 Y HA 0.351 4.901 4.550 -0.000 0.000 0.330 121 Y C 0.121 176.058 175.900 0.062 0.000 1.186 121 Y CA -0.979 57.175 58.100 0.091 0.000 1.467 121 Y CB 0.310 38.803 38.460 0.055 0.000 1.262 121 Y HN 0.083 nan 8.280 nan 0.000 0.550 122 R N 4.889 124.966 120.500 -0.706 0.000 2.476 122 R HA 0.177 4.517 4.340 -0.000 0.000 0.305 122 R C -1.509 174.288 176.300 -0.838 0.000 0.965 122 R CA -1.035 54.691 56.100 -0.623 0.000 0.867 122 R CB 1.198 31.354 30.300 -0.240 0.000 1.176 122 R HN 0.630 nan 8.270 nan 0.000 0.447 123 D N 3.490 123.474 120.400 -0.694 0.000 2.295 123 D HA 0.086 4.726 4.640 -0.000 0.000 0.248 123 D C 0.694 176.924 176.300 -0.116 0.000 1.154 123 D CA -0.214 53.596 54.000 -0.315 0.000 0.857 123 D CB 1.131 41.884 40.800 -0.078 0.000 1.117 123 D HN 0.481 nan 8.370 nan 0.000 0.468 124 L N 3.603 124.805 121.223 -0.036 0.000 2.599 124 L HA 0.164 4.504 4.340 -0.000 0.000 0.230 124 L C 1.003 177.885 176.870 0.021 0.000 1.141 124 L CA -0.076 54.764 54.840 -0.001 0.000 0.877 124 L CB -0.237 41.838 42.059 0.026 0.000 1.009 124 L HN 0.499 nan 8.230 nan 0.000 0.447 125 R N 0.488 121.009 120.500 0.034 0.000 3.416 125 R HA -0.198 4.142 4.340 -0.000 0.000 0.263 125 R C 0.011 176.337 176.300 0.043 0.000 1.053 125 R CA 0.701 56.825 56.100 0.040 0.000 0.705 125 R CB -1.684 28.630 30.300 0.024 0.000 1.124 125 R HN 0.302 nan 8.270 nan 0.000 0.444 126 K N -0.144 120.290 120.400 0.057 0.000 2.523 126 K HA 0.484 4.804 4.320 -0.000 0.000 0.257 126 K C -0.064 176.583 176.600 0.077 0.000 0.932 126 K CA -0.134 56.188 56.287 0.058 0.000 0.812 126 K CB 1.913 34.444 32.500 0.052 0.000 1.326 126 K HN 0.123 nan 8.250 nan 0.000 0.433 127 G N 0.979 109.824 108.800 0.074 0.000 2.528 127 G HA2 0.528 4.488 3.960 -0.000 0.000 0.289 127 G HA3 0.528 4.488 3.960 -0.000 0.000 0.289 127 G C -1.254 173.715 174.900 0.116 0.000 1.192 127 G CA -0.510 44.648 45.100 0.096 0.000 0.921 127 G HN 0.405 nan 8.290 nan 0.000 0.512 128 V N 0.467 120.480 119.914 0.165 0.000 2.817 128 V HA 0.625 4.744 4.120 -0.000 0.000 0.303 128 V C -2.119 174.087 176.094 0.188 0.000 1.151 128 V CA -0.949 61.454 62.300 0.172 0.000 0.929 128 V CB 1.735 33.696 31.823 0.229 0.000 1.030 128 V HN 0.820 nan 8.190 nan 0.000 0.427 129 Y N 5.834 126.059 120.300 -0.124 0.000 2.350 129 Y HA 0.794 5.344 4.550 -0.000 0.000 0.338 129 Y C -1.094 174.479 175.900 -0.546 0.000 0.961 129 Y CA -0.859 57.076 58.100 -0.274 0.000 1.100 129 Y CB 2.116 40.477 38.460 -0.165 0.000 1.179 129 Y HN 0.468 nan 8.280 nan 0.000 0.454 130 V N 9.297 128.297 119.914 -1.523 0.000 2.409 130 V HA 0.431 4.551 4.120 -0.000 0.000 0.290 130 V C -2.585 172.549 176.094 -1.600 0.000 1.017 130 V CA -1.519 59.798 62.300 -1.638 0.000 0.841 130 V CB 1.833 32.479 31.823 -1.962 0.000 1.003 130 V HN 0.686 nan 8.190 nan 0.000 0.426 131 P HA 0.428 nan 4.420 nan 0.000 0.295 131 P C -1.102 175.902 177.300 -0.494 0.000 1.397 131 P CA -0.372 62.288 63.100 -0.732 0.000 0.903 131 P CB 0.913 32.297 31.700 -0.527 0.000 1.028 132 Y N 0.944 121.106 120.300 -0.231 0.000 2.370 132 Y HA 0.172 4.721 4.550 -0.000 0.000 0.377 132 Y C 2.520 178.392 175.900 -0.046 0.000 1.371 132 Y CA 0.032 58.074 58.100 -0.097 0.000 1.756 132 Y CB -0.474 37.981 38.460 -0.008 0.000 1.693 132 Y HN 0.184 nan 8.280 nan 0.000 0.595 133 T N -0.728 113.937 114.554 0.186 0.000 2.851 133 T HA -0.156 4.194 4.350 -0.000 0.000 0.262 133 T C 1.681 176.436 174.700 0.092 0.000 1.043 133 T CA 1.527 63.682 62.100 0.090 0.000 1.140 133 T CB -0.165 68.736 68.868 0.055 0.000 0.872 133 T HN 0.459 nan 8.240 nan 0.000 0.446 134 Q N 1.099 120.971 119.800 0.120 0.000 2.033 134 Q HA 0.227 4.567 4.340 -0.000 0.000 0.196 134 Q C 0.967 177.051 176.000 0.140 0.000 0.970 134 Q CA 1.271 57.139 55.803 0.107 0.000 0.828 134 Q CB -0.354 28.433 28.738 0.082 0.000 0.895 134 Q HN 0.484 nan 8.270 nan 0.000 0.440 135 G N -0.877 108.050 108.800 0.212 0.000 2.870 135 G HA2 0.628 4.588 3.960 -0.000 0.000 0.299 135 G HA3 0.628 4.588 3.960 -0.000 0.000 0.299 135 G C -1.643 173.415 174.900 0.264 0.000 1.324 135 G CA -0.429 44.815 45.100 0.240 0.000 0.808 135 G HN 0.234 nan 8.290 nan 0.000 0.535 136 K N -1.317 119.205 120.400 0.202 0.000 2.579 136 K HA 0.610 4.930 4.320 -0.000 0.000 0.284 136 K C -1.523 175.070 176.600 -0.011 0.000 0.990 136 K CA -1.081 55.179 56.287 -0.044 0.000 0.880 136 K CB 2.230 34.657 32.500 -0.121 0.000 1.488 136 K HN 0.926 nan 8.250 nan 0.000 0.425 137 W N 0.565 121.733 121.300 -0.221 0.000 3.107 137 W HA 0.604 5.264 4.660 -0.000 0.000 0.331 137 W C -1.533 174.949 176.519 -0.061 0.000 1.204 137 W CA -0.722 56.505 57.345 -0.195 0.000 1.184 137 W CB 1.386 30.563 29.460 -0.472 0.000 1.421 137 W HN 0.707 nan 8.180 nan 0.000 0.544 138 E N 1.121 121.615 120.200 0.490 0.000 2.199 138 E HA 0.694 5.044 4.350 -0.000 0.000 0.269 138 E C -0.468 176.393 176.600 0.435 0.000 0.899 138 E CA -0.331 56.323 56.400 0.423 0.000 0.772 138 E CB 1.852 31.709 29.700 0.261 0.000 1.155 138 E HN 0.801 nan 8.360 nan 0.000 0.408 139 G N 2.452 111.501 108.800 0.414 0.000 2.721 139 G HA2 0.525 4.485 3.960 -0.000 0.000 0.296 139 G HA3 0.525 4.485 3.960 -0.000 0.000 0.296 139 G C -1.256 173.754 174.900 0.183 0.000 1.383 139 G CA -0.762 44.486 45.100 0.246 0.000 0.788 139 G HN 0.467 nan 8.290 nan 0.000 0.500 140 E N 0.105 120.376 120.200 0.119 0.000 2.199 140 E HA 0.398 4.748 4.350 -0.000 0.000 0.265 140 E C -0.558 176.121 176.600 0.132 0.000 0.882 140 E CA -0.518 55.952 56.400 0.117 0.000 0.759 140 E CB 2.561 32.317 29.700 0.093 0.000 1.148 140 E HN 0.247 nan 8.360 nan 0.000 0.412 141 L N 2.328 123.631 121.223 0.134 0.000 2.397 141 L HA 0.574 4.913 4.340 -0.000 0.000 0.271 141 L C 0.722 177.678 176.870 0.143 0.000 1.148 141 L CA 0.049 54.969 54.840 0.133 0.000 0.825 141 L CB 0.756 42.882 42.059 0.112 0.000 1.117 141 L HN 0.694 nan 8.230 nan 0.000 0.456 142 G N 0.715 109.608 108.800 0.156 0.000 2.606 142 G HA2 0.621 4.581 3.960 -0.000 0.000 0.300 142 G HA3 0.621 4.581 3.960 -0.000 0.000 0.300 142 G C -1.232 173.738 174.900 0.117 0.000 1.360 142 G CA -0.105 45.068 45.100 0.122 0.000 0.783 142 G HN 0.573 nan 8.290 nan 0.000 0.484 143 T N -2.135 112.456 114.554 0.061 0.000 2.906 143 T HA 0.776 5.126 4.350 -0.000 0.000 0.295 143 T C -1.486 173.299 174.700 0.141 0.000 1.075 143 T CA -0.603 61.558 62.100 0.101 0.000 1.005 143 T CB 2.932 71.832 68.868 0.053 0.000 1.136 143 T HN 0.721 nan 8.240 nan 0.000 0.498 144 D N -0.323 120.175 120.400 0.164 0.000 2.725 144 D HA 0.317 4.957 4.640 -0.000 0.000 0.292 144 D C -1.140 175.246 176.300 0.144 0.000 1.288 144 D CA -0.671 53.439 54.000 0.182 0.000 0.784 144 D CB 1.565 42.538 40.800 0.289 0.000 1.308 144 D HN 0.702 nan 8.370 nan 0.000 0.429 145 L N 0.991 122.290 121.223 0.125 0.000 2.331 145 L HA 0.517 4.857 4.340 -0.000 0.000 0.278 145 L C -0.155 176.783 176.870 0.112 0.000 1.106 145 L CA -0.606 54.295 54.840 0.102 0.000 0.824 145 L CB 1.171 43.275 42.059 0.076 0.000 1.142 145 L HN 0.087 nan 8.230 nan 0.000 0.443 146 V N 2.184 122.177 119.914 0.131 0.000 2.656 146 V HA 0.563 4.682 4.120 -0.000 0.000 0.307 146 V C -0.238 175.924 176.094 0.114 0.000 1.051 146 V CA -0.416 61.970 62.300 0.142 0.000 0.893 146 V CB 2.069 34.036 31.823 0.241 0.000 0.999 146 V HN 0.843 nan 8.190 nan 0.000 0.426 147 S N 3.800 119.536 115.700 0.060 0.000 2.595 147 S HA 0.739 5.209 4.470 -0.000 0.000 0.281 147 S C -0.815 173.787 174.600 0.003 0.000 1.117 147 S CA -0.587 57.637 58.200 0.041 0.000 0.873 147 S CB 2.017 65.231 63.200 0.023 0.000 1.108 147 S HN 0.555 nan 8.310 nan 0.000 0.477 148 I N 2.502 123.075 120.570 0.005 0.000 2.437 148 I HA 0.275 4.444 4.170 -0.000 0.000 0.279 148 I C -2.081 174.018 176.117 -0.031 0.000 1.028 148 I CA -2.175 59.117 61.300 -0.014 0.000 1.142 148 I CB 1.831 39.832 38.000 0.001 0.000 1.266 148 I HN 0.378 nan 8.210 nan 0.000 0.461 149 P HA -0.203 nan 4.420 nan 0.000 0.217 149 P C 0.506 177.569 177.300 -0.395 0.000 1.158 149 P CA 1.623 64.577 63.100 -0.242 0.000 0.887 149 P CB 0.052 31.588 31.700 -0.273 0.000 0.792 150 H N -1.443 117.650 119.070 0.039 0.000 2.499 150 H HA 0.509 5.065 4.556 -0.000 0.000 0.262 150 H C 0.921 176.279 175.328 0.051 0.000 1.363 150 H CA 0.056 56.131 56.048 0.045 0.000 1.072 150 H CB -0.090 29.697 29.762 0.041 0.000 1.602 150 H HN 0.126 nan 8.280 nan 0.000 0.526 151 G N 0.656 109.505 108.800 0.082 0.000 3.085 151 G HA2 0.330 4.290 3.960 -0.000 0.000 0.264 151 G HA3 0.330 4.290 3.960 -0.000 0.000 0.264 151 G C -2.722 172.228 174.900 0.083 0.000 1.206 151 G CA -1.305 43.849 45.100 0.089 0.000 0.809 151 G HN -0.046 nan 8.290 nan 0.000 0.592 152 P HA 0.154 nan 4.420 nan 0.000 0.268 152 P C -0.506 176.823 177.300 0.049 0.000 1.205 152 P CA -0.028 63.117 63.100 0.075 0.000 0.771 152 P CB 0.583 32.315 31.700 0.054 0.000 0.858 153 N N 2.973 121.701 118.700 0.048 0.000 3.103 153 N HA 0.194 4.934 4.740 -0.000 0.000 0.305 153 N C -0.814 174.710 175.510 0.024 0.000 1.232 153 N CA -0.107 52.961 53.050 0.030 0.000 1.190 153 N CB -0.684 37.821 38.487 0.030 0.000 1.461 153 N HN 0.089 nan 8.380 nan 0.000 0.538 154 V N -1.636 118.288 119.914 0.017 0.000 3.159 154 V HA 0.723 4.843 4.120 -0.000 0.000 0.308 154 V C -0.249 175.849 176.094 0.007 0.000 1.190 154 V CA -0.818 61.485 62.300 0.005 0.000 1.037 154 V CB 1.847 33.661 31.823 -0.016 0.000 1.060 154 V HN 0.112 nan 8.190 nan 0.000 0.437 155 T N 1.840 116.394 114.554 -0.000 0.000 2.848 155 T HA 0.744 5.093 4.350 -0.000 0.000 0.285 155 T C -0.747 173.949 174.700 -0.007 0.000 0.995 155 T CA -0.403 61.705 62.100 0.013 0.000 0.970 155 T CB 1.570 70.450 68.868 0.019 0.000 0.976 155 T HN 0.822 nan 8.240 nan 0.000 0.441 156 V N 3.015 122.934 119.914 0.008 0.000 2.680 156 V HA 0.560 4.680 4.120 -0.000 0.000 0.309 156 V C 0.118 176.223 176.094 0.018 0.000 1.052 156 V CA -1.172 61.105 62.300 -0.037 0.000 0.908 156 V CB 2.059 33.785 31.823 -0.161 0.000 1.001 156 V HN 0.745 nan 8.190 nan 0.000 0.431 157 R N 2.675 123.174 120.500 -0.003 0.000 2.234 157 R HA 0.716 5.056 4.340 -0.000 0.000 0.324 157 R C -0.425 175.901 176.300 0.044 0.000 1.054 157 R CA 0.034 56.157 56.100 0.037 0.000 0.912 157 R CB 0.828 31.143 30.300 0.025 0.000 1.030 157 R HN 0.934 nan 8.270 nan 0.000 0.455 158 A N 4.111 127.007 122.820 0.126 0.000 2.469 158 A HA 0.426 4.746 4.320 -0.000 0.000 0.299 158 A C -1.079 176.638 177.584 0.222 0.000 1.098 158 A CA -1.082 51.062 52.037 0.178 0.000 0.737 158 A CB 1.340 20.541 19.000 0.335 0.000 1.312 158 A HN 0.787 nan 8.150 nan 0.000 0.414 159 N N 0.482 119.314 118.700 0.220 0.000 2.492 159 N HA 0.373 5.113 4.740 -0.000 0.000 0.262 159 N C -0.902 174.763 175.510 0.259 0.000 1.202 159 N CA 0.655 53.827 53.050 0.203 0.000 0.926 159 N CB 0.612 39.201 38.487 0.170 0.000 1.078 159 N HN 0.512 nan 8.380 nan 0.000 0.454 160 I N 0.852 121.511 120.570 0.148 0.000 2.534 160 I HA 0.309 4.479 4.170 -0.000 0.000 0.288 160 I C -0.356 175.758 176.117 -0.005 0.000 1.077 160 I CA -1.004 60.282 61.300 -0.024 0.000 1.051 160 I CB 1.932 39.865 38.000 -0.112 0.000 1.234 160 I HN 0.363 nan 8.210 nan 0.000 0.425 161 A N 5.035 127.788 122.820 -0.111 0.000 2.269 161 A HA 0.766 5.085 4.320 -0.000 0.000 0.302 161 A C 0.233 177.690 177.584 -0.212 0.000 1.266 161 A CA -0.424 51.556 52.037 -0.095 0.000 0.894 161 A CB 0.547 19.486 19.000 -0.102 0.000 1.147 161 A HN 0.805 nan 8.150 nan 0.000 0.537 162 A N 4.060 126.854 122.820 -0.044 0.000 2.343 162 A HA 0.533 4.853 4.320 -0.000 0.000 0.305 162 A C 0.117 177.649 177.584 -0.085 0.000 1.308 162 A CA -0.328 51.702 52.037 -0.012 0.000 0.949 162 A CB -0.432 18.601 19.000 0.056 0.000 1.148 162 A HN 0.772 nan 8.150 nan 0.000 0.545 163 I N 3.457 123.924 120.570 -0.173 0.000 2.517 163 I HA 0.045 4.215 4.170 -0.000 0.000 0.285 163 I C 1.553 177.676 176.117 0.010 0.000 1.106 163 I CA 0.407 61.626 61.300 -0.136 0.000 1.402 163 I CB 0.969 38.836 38.000 -0.222 0.000 1.399 163 I HN 0.846 nan 8.210 nan 0.000 0.535 164 T N 1.173 115.762 114.554 0.057 0.000 2.969 164 T HA 0.289 4.638 4.350 -0.000 0.000 0.250 164 T C 0.465 175.218 174.700 0.087 0.000 1.021 164 T CA -0.115 62.013 62.100 0.045 0.000 1.003 164 T CB 0.297 69.185 68.868 0.033 0.000 1.040 164 T HN 0.572 nan 8.240 nan 0.000 0.492 165 E N 0.999 121.289 120.200 0.150 0.000 2.343 165 E HA 0.600 4.950 4.350 -0.000 0.000 0.278 165 E C -1.431 175.311 176.600 0.237 0.000 0.910 165 E CA -0.861 55.641 56.400 0.171 0.000 0.757 165 E CB 2.442 32.221 29.700 0.133 0.000 1.218 165 E HN 0.385 nan 8.360 nan 0.000 0.435 166 S N 1.222 117.074 115.700 0.254 0.000 2.570 166 S HA 0.590 5.060 4.470 -0.000 0.000 0.270 166 S C -1.663 173.085 174.600 0.246 0.000 1.149 166 S CA -0.991 57.368 58.200 0.266 0.000 0.837 166 S CB 2.271 65.630 63.200 0.265 0.000 1.124 166 S HN 0.450 nan 8.310 nan 0.000 0.465 167 D N 0.555 121.093 120.400 0.230 0.000 2.602 167 D HA 0.353 4.993 4.640 -0.000 0.000 0.245 167 D C -0.665 175.763 176.300 0.214 0.000 1.325 167 D CA -0.361 53.757 54.000 0.197 0.000 0.952 167 D CB 0.739 41.632 40.800 0.156 0.000 1.317 167 D HN 0.755 nan 8.370 nan 0.000 0.577 168 K N 2.000 122.530 120.400 0.217 0.000 3.088 168 K HA -0.254 4.066 4.320 -0.000 0.000 0.273 168 K C 0.335 177.071 176.600 0.226 0.000 1.111 168 K CA 0.614 57.026 56.287 0.208 0.000 0.803 168 K CB -1.427 31.170 32.500 0.162 0.000 1.226 168 K HN 0.402 nan 8.250 nan 0.000 0.485 169 F N 0.405 120.383 119.950 0.047 0.000 2.289 169 F HA 0.241 4.768 4.527 -0.000 0.000 0.280 169 F C 0.767 176.511 175.800 -0.094 0.000 1.045 169 F CA 0.147 58.114 58.000 -0.055 0.000 1.236 169 F CB 0.180 39.077 39.000 -0.171 0.000 1.116 169 F HN -0.055 nan 8.300 nan 0.000 0.550 170 F N 1.973 121.859 119.950 -0.107 0.000 2.506 170 F HA 0.212 4.738 4.527 -0.000 0.000 0.351 170 F C 0.132 175.819 175.800 -0.190 0.000 1.136 170 F CA 0.003 57.765 58.000 -0.397 0.000 1.298 170 F CB 0.117 38.871 39.000 -0.411 0.000 1.145 170 F HN -0.225 nan 8.300 nan 0.000 0.593 171 I N 2.604 122.964 120.570 -0.350 0.000 2.362 171 I HA 0.122 4.291 4.170 -0.000 0.000 0.289 171 I C 0.035 175.827 176.117 -0.541 0.000 0.994 171 I CA -0.607 60.480 61.300 -0.355 0.000 1.158 171 I CB 1.286 39.064 38.000 -0.371 0.000 1.315 171 I HN 0.607 nan 8.210 nan 0.000 0.451 172 N N 5.022 123.175 118.700 -0.912 0.000 2.440 172 N HA 0.020 4.760 4.740 -0.000 0.000 0.265 172 N C 1.016 176.212 175.510 -0.523 0.000 1.239 172 N CA 1.025 53.413 53.050 -1.103 0.000 0.909 172 N CB 0.496 38.108 38.487 -1.459 0.000 1.066 172 N HN 1.006 nan 8.380 nan 0.000 0.474 173 G N 1.964 110.541 108.800 -0.372 0.000 2.159 173 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.256 173 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.256 173 G C 0.847 175.614 174.900 -0.222 0.000 0.977 173 G CA 0.563 45.520 45.100 -0.238 0.000 0.652 173 G HN 0.762 nan 8.290 nan 0.000 0.531 174 S N -0.148 115.343 115.700 -0.348 0.000 2.461 174 S HA 0.051 4.521 4.470 -0.000 0.000 0.228 174 S C 1.364 175.797 174.600 -0.279 0.000 1.005 174 S CA 1.264 59.260 58.200 -0.341 0.000 0.942 174 S CB -0.156 62.587 63.200 -0.763 0.000 0.776 174 S HN 1.647 nan 8.310 nan 0.000 0.514 175 N N 0.500 119.006 118.700 -0.322 0.000 2.909 175 N HA -0.125 4.615 4.740 -0.000 0.000 0.242 175 N C -0.361 174.866 175.510 -0.471 0.000 0.975 175 N CA 1.461 54.346 53.050 -0.274 0.000 0.921 175 N CB -1.901 36.504 38.487 -0.136 0.000 1.112 175 N HN 0.891 nan 8.380 nan 0.000 0.581 176 W N -0.501 120.522 121.300 -0.462 0.000 2.627 176 W HA 0.708 5.368 4.660 0.000 0.000 0.339 176 W C 0.044 176.450 176.519 -0.188 0.000 1.058 176 W CA -0.616 56.486 57.345 -0.404 0.000 1.223 176 W CB 0.677 29.936 29.460 -0.335 0.000 1.389 176 W HN -0.099 nan 8.180 nan 0.000 0.541 177 E N 1.719 122.059 120.200 0.233 0.000 2.562 177 E HA 0.332 4.682 4.350 -0.000 0.000 0.214 177 E C 0.598 177.443 176.600 0.408 0.000 0.979 177 E CA 0.050 56.543 56.400 0.155 0.000 1.002 177 E CB 1.352 31.018 29.700 -0.056 0.000 1.048 177 E HN 0.649 nan 8.360 nan 0.000 0.488 178 G N -0.076 109.016 108.800 0.487 0.000 2.663 178 G HA2 0.643 4.603 3.960 -0.000 0.000 0.299 178 G HA3 0.643 4.603 3.960 -0.000 0.000 0.299 178 G C -1.690 173.322 174.900 0.186 0.000 1.372 178 G CA -0.694 44.606 45.100 0.334 0.000 0.781 178 G HN 0.063 nan 8.290 nan 0.000 0.491 179 I N -0.358 120.297 120.570 0.143 0.000 2.619 179 I HA 0.640 4.810 4.170 -0.000 0.000 0.292 179 I C -1.635 174.595 176.117 0.189 0.000 1.100 179 I CA -1.197 60.140 61.300 0.061 0.000 1.043 179 I CB 2.147 40.264 38.000 0.195 0.000 1.239 179 I HN 0.438 nan 8.210 nan 0.000 0.420 180 L N 7.784 129.043 121.223 0.061 0.000 2.313 180 L HA 0.617 4.956 4.340 -0.000 0.000 0.273 180 L C -0.016 176.851 176.870 -0.005 0.000 1.028 180 L CA -0.082 54.770 54.840 0.021 0.000 0.871 180 L CB 0.922 42.851 42.059 -0.217 0.000 1.242 180 L HN 0.623 nan 8.230 nan 0.000 0.434 181 G N 5.051 113.914 108.800 0.105 0.000 2.372 181 G HA2 0.353 4.312 3.960 -0.000 0.000 0.286 181 G HA3 0.353 4.312 3.960 -0.000 0.000 0.286 181 G C 0.515 175.434 174.900 0.033 0.000 1.153 181 G CA -0.383 44.771 45.100 0.089 0.000 0.985 181 G HN 0.732 nan 8.290 nan 0.000 0.429 182 L N 1.947 123.144 121.223 -0.043 0.000 2.592 182 L HA 0.228 4.568 4.340 -0.000 0.000 0.227 182 L C 1.945 178.824 176.870 0.014 0.000 1.127 182 L CA -0.092 54.685 54.840 -0.105 0.000 0.884 182 L CB -0.143 41.652 42.059 -0.440 0.000 1.065 182 L HN 0.582 nan 8.230 nan 0.000 0.457 183 A N -0.883 121.927 122.820 -0.018 0.000 2.336 183 A HA 0.387 4.707 4.320 -0.000 0.000 0.278 183 A C -0.605 176.778 177.584 -0.335 0.000 1.371 183 A CA -0.198 51.655 52.037 -0.306 0.000 0.842 183 A CB -0.011 18.860 19.000 -0.215 0.000 1.363 183 A HN 0.087 nan 8.150 nan 0.000 0.517 184 Y N -1.627 118.569 120.300 -0.174 0.000 2.300 184 Y HA 0.406 4.956 4.550 -0.000 0.000 0.328 184 Y C 1.652 177.539 175.900 -0.022 0.000 1.270 184 Y CA 0.242 58.306 58.100 -0.060 0.000 1.352 184 Y CB 0.800 39.229 38.460 -0.052 0.000 1.286 184 Y HN 0.652 nan 8.280 nan 0.000 0.536 185 A N 0.699 123.636 122.820 0.195 0.000 2.024 185 A HA -0.241 4.079 4.320 -0.000 0.000 0.220 185 A C 1.999 179.632 177.584 0.083 0.000 1.164 185 A CA 1.871 53.976 52.037 0.113 0.000 0.643 185 A CB -0.782 18.281 19.000 0.104 0.000 0.806 185 A HN 0.961 nan 8.150 nan 0.000 0.451 186 E N 0.211 120.472 120.200 0.101 0.000 2.171 186 E HA -0.195 4.155 4.350 -0.000 0.000 0.197 186 E C 1.517 178.153 176.600 0.060 0.000 0.997 186 E CA 1.555 58.001 56.400 0.077 0.000 0.810 186 E CB -0.249 29.511 29.700 0.100 0.000 0.738 186 E HN 0.854 nan 8.360 nan 0.000 0.467 187 I N -2.706 117.873 120.570 0.015 0.000 3.941 187 I HA 0.403 4.573 4.170 -0.000 0.000 0.335 187 I C 0.493 176.571 176.117 -0.065 0.000 1.402 187 I CA -0.588 60.671 61.300 -0.069 0.000 1.112 187 I CB 0.433 38.258 38.000 -0.292 0.000 1.043 187 I HN -0.102 nan 8.210 nan 0.000 0.395 188 A N 2.077 124.889 122.820 -0.013 0.000 2.407 188 A HA 0.560 4.880 4.320 -0.000 0.000 0.248 188 A C 0.096 177.670 177.584 -0.017 0.000 1.082 188 A CA -0.272 51.767 52.037 0.004 0.000 0.785 188 A CB 0.376 19.405 19.000 0.048 0.000 1.020 188 A HN 0.342 nan 8.150 nan 0.000 0.489 189 R N 2.388 122.866 120.500 -0.036 0.000 2.604 189 R HA 0.366 4.705 4.340 -0.000 0.000 0.287 189 R C -2.053 174.252 176.300 0.009 0.000 0.970 189 R CA -2.309 53.756 56.100 -0.058 0.000 0.946 189 R CB 1.015 31.208 30.300 -0.177 0.000 1.127 189 R HN 0.594 nan 8.270 nan 0.000 0.473 190 P HA -0.075 nan 4.420 nan 0.000 0.229 190 P C -0.661 176.641 177.300 0.004 0.000 1.160 190 P CA 0.954 64.057 63.100 0.005 0.000 0.777 190 P CB 0.561 32.276 31.700 0.026 0.000 0.814 191 D N -1.986 118.422 120.400 0.014 0.000 2.713 191 D HA 0.041 4.681 4.640 -0.000 0.000 0.306 191 D C -0.067 176.248 176.300 0.025 0.000 1.299 191 D CA -0.608 53.401 54.000 0.015 0.000 0.823 191 D CB -0.427 40.383 40.800 0.016 0.000 1.353 191 D HN -0.305 nan 8.370 nan 0.000 0.447 192 D N -0.791 119.625 120.400 0.025 0.000 2.392 192 D HA -0.108 4.532 4.640 -0.000 0.000 0.228 192 D C 1.205 177.528 176.300 0.038 0.000 1.003 192 D CA 0.986 55.006 54.000 0.034 0.000 0.917 192 D CB -0.452 40.367 40.800 0.032 0.000 0.890 192 D HN 0.300 nan 8.370 nan 0.000 0.532 193 S N -0.767 114.953 115.700 0.033 0.000 2.527 193 S HA 0.010 4.480 4.470 -0.000 0.000 0.222 193 S C 0.779 175.405 174.600 0.043 0.000 0.985 193 S CA -0.590 57.630 58.200 0.033 0.000 0.921 193 S CB -0.385 62.831 63.200 0.027 0.000 0.772 193 S HN 0.224 nan 8.310 nan 0.000 0.529 194 L N 3.320 124.575 121.223 0.052 0.000 2.302 194 L HA 0.388 4.728 4.340 -0.000 0.000 0.285 194 L C 0.136 177.053 176.870 0.078 0.000 1.090 194 L CA -0.359 54.522 54.840 0.069 0.000 0.866 194 L CB 0.222 42.329 42.059 0.080 0.000 1.244 194 L HN 0.262 nan 8.230 nan 0.000 0.435 195 E N 6.346 126.589 120.200 0.071 0.000 2.493 195 E HA 0.068 4.418 4.350 -0.000 0.000 0.255 195 E C -2.143 174.515 176.600 0.096 0.000 0.999 195 E CA -1.328 55.114 56.400 0.070 0.000 0.934 195 E CB 0.573 30.298 29.700 0.042 0.000 0.940 195 E HN 0.448 nan 8.360 nan 0.000 0.473 196 P HA -0.039 nan 4.420 nan 0.000 0.272 196 P C -0.072 177.308 177.300 0.134 0.000 1.230 196 P CA -0.148 63.038 63.100 0.142 0.000 0.788 196 P CB 0.377 32.151 31.700 0.122 0.000 0.949 197 F N 2.093 122.065 119.950 0.036 0.000 2.091 197 F HA -0.237 4.290 4.527 -0.000 0.000 0.299 197 F C 1.892 177.659 175.800 -0.055 0.000 1.103 197 F CA 1.586 59.553 58.000 -0.056 0.000 1.228 197 F CB -0.632 38.225 39.000 -0.237 0.000 0.984 197 F HN 0.248 nan 8.300 nan 0.000 0.477 198 F N 1.164 121.050 119.950 -0.108 0.000 2.293 198 F HA -0.112 4.415 4.527 -0.000 0.000 0.300 198 F C 1.876 177.563 175.800 -0.189 0.000 1.086 198 F CA 1.859 59.745 58.000 -0.190 0.000 1.375 198 F CB -0.543 38.433 39.000 -0.040 0.000 1.045 198 F HN -0.006 nan 8.300 nan 0.000 0.516 199 D N -0.871 119.543 120.400 0.022 0.000 2.117 199 D HA -0.159 4.481 4.640 -0.000 0.000 0.198 199 D C 2.357 178.567 176.300 -0.151 0.000 0.982 199 D CA 1.587 55.586 54.000 -0.003 0.000 0.828 199 D CB -0.203 40.635 40.800 0.062 0.000 0.967 199 D HN 0.143 nan 8.370 nan 0.000 0.464 200 S N 0.231 115.790 115.700 -0.234 0.000 2.368 200 S HA -0.107 4.363 4.470 -0.000 0.000 0.224 200 S C 1.759 176.119 174.600 -0.400 0.000 1.029 200 S CA 0.300 58.336 58.200 -0.273 0.000 0.988 200 S CB -0.263 62.779 63.200 -0.264 0.000 0.838 200 S HN 0.173 nan 8.310 nan 0.000 0.462 201 L N 2.097 122.922 121.223 -0.663 0.000 1.989 201 L HA -0.070 4.270 4.340 -0.000 0.000 0.211 201 L C 2.181 178.763 176.870 -0.479 0.000 1.071 201 L CA 1.765 56.189 54.840 -0.694 0.000 0.749 201 L CB -0.802 40.649 42.059 -1.014 0.000 0.890 201 L HN 0.148 nan 8.230 nan 0.000 0.431 202 V N -0.228 119.409 119.914 -0.462 0.000 2.427 202 V HA -0.262 3.858 4.120 -0.000 0.000 0.248 202 V C 2.620 178.604 176.094 -0.184 0.000 1.051 202 V CA 1.999 64.135 62.300 -0.273 0.000 1.048 202 V CB -0.754 30.978 31.823 -0.151 0.000 0.666 202 V HN 0.533 nan 8.190 nan 0.000 0.456 203 K N -0.118 120.180 120.400 -0.170 0.000 2.148 203 K HA -0.162 4.158 4.320 -0.000 0.000 0.204 203 K C 2.061 178.569 176.600 -0.153 0.000 1.050 203 K CA 1.370 57.581 56.287 -0.126 0.000 0.942 203 K CB -0.000 32.444 32.500 -0.093 0.000 0.724 203 K HN 0.523 nan 8.250 nan 0.000 0.446 204 Q N 0.011 119.700 119.800 -0.186 0.000 2.408 204 Q HA 0.010 4.350 4.340 -0.000 0.000 0.205 204 Q C 0.423 176.296 176.000 -0.212 0.000 0.919 204 Q CA 0.758 56.455 55.803 -0.177 0.000 0.932 204 Q CB 0.981 29.623 28.738 -0.160 0.000 1.058 204 Q HN 0.377 nan 8.270 nan 0.000 0.517 205 T N -4.162 110.243 114.554 -0.248 0.000 2.693 205 T HA 0.280 4.630 4.350 -0.000 0.000 0.278 205 T C -0.047 174.451 174.700 -0.337 0.000 0.994 205 T CA -0.750 61.192 62.100 -0.263 0.000 1.033 205 T CB 0.801 69.576 68.868 -0.154 0.000 1.342 205 T HN 0.041 nan 8.240 nan 0.000 0.538 206 H N -1.030 118.018 119.070 -0.037 0.000 2.529 206 H HA 0.479 5.035 4.556 -0.000 0.000 0.277 206 H C 0.275 175.600 175.328 -0.006 0.000 1.004 206 H CA -0.276 55.763 56.048 -0.015 0.000 1.167 206 H CB 0.050 29.813 29.762 0.001 0.000 1.445 206 H HN 0.262 nan 8.280 nan 0.000 0.554 207 V N 3.136 123.070 119.914 0.033 0.000 2.557 207 V HA -0.017 4.103 4.120 -0.000 0.000 0.301 207 V C -1.775 174.347 176.094 0.047 0.000 1.026 207 V CA -1.201 61.116 62.300 0.028 0.000 1.137 207 V CB 0.440 32.225 31.823 -0.062 0.000 0.917 207 V HN 0.184 nan 8.190 nan 0.000 0.484 208 P HA 0.009 nan 4.420 nan 0.000 0.266 208 P C -0.000 177.411 177.300 0.186 0.000 1.195 208 P CA -0.022 63.157 63.100 0.130 0.000 0.768 208 P CB 0.256 32.040 31.700 0.140 0.000 0.838 209 N N 3.621 122.439 118.700 0.197 0.000 2.971 209 N HA 0.190 4.930 4.740 -0.000 0.000 0.294 209 N C -1.000 174.698 175.510 0.313 0.000 1.210 209 N CA 0.339 53.584 53.050 0.326 0.000 1.157 209 N CB -1.091 37.542 38.487 0.243 0.000 1.450 209 N HN 0.308 nan 8.380 nan 0.000 0.527 210 L N 1.898 123.345 121.223 0.374 0.000 2.643 210 L HA 0.551 4.891 4.340 -0.000 0.000 0.256 210 L C -1.859 175.127 176.870 0.193 0.000 0.931 210 L CA -0.908 54.011 54.840 0.133 0.000 0.895 210 L CB 0.980 43.071 42.059 0.053 0.000 1.430 210 L HN 0.173 nan 8.230 nan 0.000 0.419 211 F N 1.372 121.262 119.950 -0.101 0.000 2.626 211 F HA 0.902 5.429 4.527 -0.000 0.000 0.311 211 F C -1.007 174.731 175.800 -0.103 0.000 1.088 211 F CA -0.552 57.381 58.000 -0.112 0.000 0.949 211 F CB 1.800 40.669 39.000 -0.219 0.000 1.322 211 F HN 0.447 nan 8.300 nan 0.000 0.461 212 S N 2.117 117.852 115.700 0.059 0.000 2.536 212 S HA 0.848 5.318 4.470 -0.000 0.000 0.287 212 S C -1.536 173.139 174.600 0.124 0.000 1.101 212 S CA -0.812 57.334 58.200 -0.090 0.000 0.950 212 S CB 1.780 64.769 63.200 -0.351 0.000 1.056 212 S HN 0.858 nan 8.310 nan 0.000 0.481 213 L N 2.118 123.395 121.223 0.090 0.000 2.356 213 L HA 0.572 4.911 4.340 -0.000 0.000 0.277 213 L C -0.313 176.686 176.870 0.214 0.000 0.996 213 L CA -0.442 54.491 54.840 0.156 0.000 0.822 213 L CB 1.988 44.127 42.059 0.134 0.000 1.256 213 L HN 0.792 nan 8.230 nan 0.000 0.413 214 Q N 4.729 124.647 119.800 0.197 0.000 2.413 214 Q HA 0.497 4.836 4.340 -0.000 0.000 0.258 214 Q C -1.630 174.323 176.000 -0.077 0.000 1.037 214 Q CA -0.530 55.357 55.803 0.140 0.000 0.764 214 Q CB 1.217 29.995 28.738 0.067 0.000 1.217 214 Q HN 0.622 nan 8.270 nan 0.000 0.490 215 L N 3.375 124.491 121.223 -0.179 0.000 2.275 215 L HA 0.489 4.829 4.340 -0.000 0.000 0.288 215 L C -0.680 175.999 176.870 -0.318 0.000 1.046 215 L CA -0.882 53.645 54.840 -0.522 0.000 0.805 215 L CB 1.354 42.993 42.059 -0.700 0.000 1.193 215 L HN 0.681 nan 8.230 nan 0.000 0.426 216 c N 3.183 121.628 118.600 -0.258 0.000 2.225 216 c HA 0.496 5.066 4.570 -0.000 0.000 0.323 216 c C 1.050 175.168 174.090 0.046 0.000 1.164 216 c CA -0.973 55.318 56.329 -0.063 0.000 1.565 216 c CB 0.117 42.603 42.510 -0.040 0.000 2.124 216 c HN 0.925 nan 8.230 nan 0.000 0.461 217 G N 1.829 110.646 108.800 0.028 0.000 2.432 217 G HA2 0.449 4.409 3.960 -0.000 0.000 0.257 217 G HA3 0.449 4.409 3.960 -0.000 0.000 0.257 217 G C 0.803 175.635 174.900 -0.112 0.000 1.238 217 G CA 0.224 45.337 45.100 0.021 0.000 0.838 217 G HN 0.967 nan 8.290 nan 0.000 0.547 218 A N 1.081 123.753 122.820 -0.248 0.000 2.067 218 A HA 0.412 4.731 4.320 -0.000 0.000 0.217 218 A C 2.179 179.375 177.584 -0.647 0.000 1.156 218 A CA 1.568 53.269 52.037 -0.561 0.000 0.683 218 A CB -0.436 18.006 19.000 -0.930 0.000 0.808 218 A HN 2.291 nan 8.150 nan 0.000 0.455 219 G N -2.241 106.356 108.800 -0.339 0.000 2.176 219 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.253 219 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.253 219 G C 0.130 175.108 174.900 0.129 0.000 0.979 219 G CA 0.526 45.585 45.100 -0.068 0.000 0.641 219 G HN 1.488 nan 8.290 nan 0.000 0.530 220 F N -2.301 117.694 119.950 0.074 0.000 2.711 220 F HA 0.795 5.322 4.527 -0.000 0.000 0.313 220 F C -2.982 172.824 175.800 0.011 0.000 1.141 220 F CA -2.982 55.044 58.000 0.045 0.000 0.941 220 F CB 0.274 39.296 39.000 0.038 0.000 1.349 220 F HN -0.070 nan 8.300 nan 0.000 0.464 221 P HA 0.319 nan 4.420 nan 0.000 0.268 221 P C -1.099 176.293 177.300 0.153 0.000 1.204 221 P CA 0.123 63.282 63.100 0.099 0.000 0.768 221 P CB 0.674 32.414 31.700 0.066 0.000 0.842 222 L N 3.548 124.802 121.223 0.051 0.000 2.305 222 L HA 0.376 4.716 4.340 -0.000 0.000 0.284 222 L C 0.839 177.730 176.870 0.036 0.000 1.013 222 L CA -0.949 53.928 54.840 0.062 0.000 0.819 222 L CB 1.253 43.314 42.059 0.003 0.000 1.227 222 L HN 0.419 nan 8.230 nan 0.000 0.417 223 N N 1.600 120.326 118.700 0.043 0.000 2.322 223 N HA -0.017 4.722 4.740 -0.000 0.000 0.270 223 N C 0.690 176.203 175.510 0.006 0.000 1.286 223 N CA -0.386 52.674 53.050 0.017 0.000 0.948 223 N CB 0.352 38.847 38.487 0.014 0.000 1.164 223 N HN 0.624 nan 8.380 nan 0.000 0.551 224 Q N -0.817 118.979 119.800 -0.007 0.000 2.112 224 Q HA -0.235 4.105 4.340 -0.000 0.000 0.206 224 Q C 1.454 177.452 176.000 -0.003 0.000 0.987 224 Q CA 2.615 58.409 55.803 -0.014 0.000 0.858 224 Q CB -0.238 28.483 28.738 -0.028 0.000 0.905 224 Q HN 0.819 nan 8.270 nan 0.000 0.420 225 S N -0.827 114.874 115.700 0.001 0.000 2.425 225 S HA -0.057 4.413 4.470 -0.000 0.000 0.225 225 S C 1.536 176.148 174.600 0.020 0.000 1.024 225 S CA 0.729 58.933 58.200 0.007 0.000 0.951 225 S CB -0.115 63.087 63.200 0.003 0.000 0.796 225 S HN 0.420 nan 8.310 nan 0.000 0.498 226 E N 0.872 121.089 120.200 0.027 0.000 2.072 226 E HA -0.044 4.305 4.350 -0.000 0.000 0.191 226 E C 2.057 178.679 176.600 0.037 0.000 0.985 226 E CA 1.106 57.531 56.400 0.041 0.000 0.801 226 E CB -0.314 29.425 29.700 0.066 0.000 0.750 226 E HN 0.386 nan 8.360 nan 0.000 0.452 227 V N 1.194 121.125 119.914 0.028 0.000 2.970 227 V HA -0.133 3.986 4.120 -0.000 0.000 0.260 227 V C 1.752 177.875 176.094 0.047 0.000 1.100 227 V CA 1.079 63.393 62.300 0.023 0.000 1.122 227 V CB -0.152 31.678 31.823 0.011 0.000 0.721 227 V HN 0.228 nan 8.190 nan 0.000 0.483 228 L N -0.170 121.085 121.223 0.053 0.000 2.270 228 L HA 0.144 4.484 4.340 -0.000 0.000 0.210 228 L C 2.393 179.297 176.870 0.056 0.000 1.104 228 L CA 1.179 56.066 54.840 0.077 0.000 0.804 228 L CB -0.485 41.608 42.059 0.058 0.000 0.937 228 L HN 0.377 nan 8.230 nan 0.000 0.450 229 A N -1.511 121.331 122.820 0.037 0.000 2.303 229 A HA 0.102 4.422 4.320 -0.000 0.000 0.217 229 A C 1.177 178.773 177.584 0.020 0.000 1.205 229 A CA 0.019 52.072 52.037 0.027 0.000 0.875 229 A CB 0.100 19.115 19.000 0.025 0.000 0.910 229 A HN 0.205 nan 8.150 nan 0.000 0.501 230 S N 0.145 115.856 115.700 0.018 0.000 2.562 230 S HA 0.446 4.915 4.470 -0.000 0.000 0.275 230 S C -0.125 174.469 174.600 -0.009 0.000 1.281 230 S CA -0.386 57.820 58.200 0.011 0.000 1.045 230 S CB 0.809 64.018 63.200 0.015 0.000 0.962 230 S HN 0.203 nan 8.310 nan 0.000 0.503 231 V N 5.288 125.196 119.914 -0.010 0.000 2.470 231 V HA 0.298 4.418 4.120 -0.000 0.000 0.276 231 V C 1.501 177.593 176.094 -0.003 0.000 1.040 231 V CA 0.529 62.816 62.300 -0.022 0.000 1.008 231 V CB 0.762 32.571 31.823 -0.023 0.000 0.990 231 V HN 1.106 nan 8.190 nan 0.000 0.477 232 G N 2.923 111.728 108.800 0.008 0.000 2.986 232 G HA2 0.553 4.513 3.960 -0.000 0.000 0.213 232 G HA3 0.553 4.513 3.960 -0.000 0.000 0.213 232 G C 0.549 175.494 174.900 0.075 0.000 1.156 232 G CA 0.598 45.774 45.100 0.128 0.000 0.763 232 G HN 1.251 nan 8.290 nan 0.000 0.547 233 G N -1.129 107.663 108.800 -0.013 0.000 2.339 233 G HA2 0.384 4.343 3.960 -0.000 0.000 0.275 233 G HA3 0.384 4.343 3.960 -0.000 0.000 0.275 233 G C -1.371 173.504 174.900 -0.042 0.000 1.323 233 G CA -0.138 44.923 45.100 -0.066 0.000 0.927 233 G HN 0.609 nan 8.290 nan 0.000 0.486 234 S N -0.281 115.402 115.700 -0.027 0.000 2.547 234 S HA 0.700 5.170 4.470 -0.000 0.000 0.281 234 S C -0.486 174.146 174.600 0.052 0.000 1.118 234 S CA -0.450 57.761 58.200 0.018 0.000 0.947 234 S CB 1.680 64.902 63.200 0.036 0.000 1.053 234 S HN 0.845 nan 8.310 nan 0.000 0.482 235 M N 4.746 124.376 119.600 0.051 0.000 2.043 235 M HA 0.489 4.969 4.480 -0.000 0.000 0.322 235 M C -1.773 174.577 176.300 0.084 0.000 0.962 235 M CA -0.675 54.664 55.300 0.065 0.000 0.927 235 M CB 0.247 32.849 32.600 0.003 0.000 1.466 235 M HN 0.447 nan 8.290 nan 0.000 0.412 236 I N 6.831 127.465 120.570 0.106 0.000 2.297 236 I HA 0.302 4.472 4.170 -0.000 0.000 0.291 236 I C -0.158 175.973 176.117 0.023 0.000 1.033 236 I CA -0.404 60.905 61.300 0.016 0.000 1.253 236 I CB 0.554 38.523 38.000 -0.051 0.000 1.396 236 I HN 0.729 nan 8.210 nan 0.000 0.476 237 I N 5.505 126.100 120.570 0.041 0.000 2.312 237 I HA 0.360 4.530 4.170 -0.000 0.000 0.291 237 I C 1.152 177.316 176.117 0.078 0.000 1.031 237 I CA 0.029 61.424 61.300 0.157 0.000 1.293 237 I CB 1.077 39.181 38.000 0.174 0.000 1.403 237 I HN 0.877 nan 8.210 nan 0.000 0.484 238 G N 4.035 112.927 108.800 0.154 0.000 2.157 238 G HA2 -0.090 3.870 3.960 -0.000 0.000 0.239 238 G HA3 -0.090 3.870 3.960 -0.000 0.000 0.239 238 G C 0.191 175.074 174.900 -0.028 0.000 0.982 238 G CA -0.215 44.949 45.100 0.107 0.000 0.650 238 G HN 1.137 nan 8.290 nan 0.000 0.527 239 G N -1.257 107.398 108.800 -0.241 0.000 2.489 239 G HA2 0.621 4.581 3.960 -0.000 0.000 0.305 239 G HA3 0.621 4.581 3.960 -0.000 0.000 0.305 239 G C -1.532 173.222 174.900 -0.244 0.000 1.311 239 G CA -0.464 44.444 45.100 -0.321 0.000 0.813 239 G HN 0.764 nan 8.290 nan 0.000 0.480 240 I N 1.140 121.733 120.570 0.037 0.000 2.447 240 I HA 0.313 4.483 4.170 -0.000 0.000 0.287 240 I C -1.320 175.147 176.117 0.583 0.000 1.023 240 I CA -0.657 60.831 61.300 0.314 0.000 1.083 240 I CB 2.187 40.389 38.000 0.335 0.000 1.245 240 I HN 0.356 nan 8.210 nan 0.000 0.434 241 D N 5.614 126.361 120.400 0.578 0.000 2.329 241 D HA 0.202 4.841 4.640 -0.000 0.000 0.232 241 D C 0.875 177.450 176.300 0.458 0.000 1.088 241 D CA -0.215 54.091 54.000 0.511 0.000 0.835 241 D CB 0.874 41.882 40.800 0.346 0.000 1.078 241 D HN 0.592 nan 8.370 nan 0.000 0.495 242 H N 1.421 120.602 119.070 0.185 0.000 2.545 242 H HA -0.085 4.471 4.556 -0.000 0.000 0.282 242 H C 1.809 176.964 175.328 -0.289 0.000 1.020 242 H CA 0.774 56.787 56.048 -0.059 0.000 1.243 242 H CB 0.563 30.281 29.762 -0.073 0.000 1.377 242 H HN 0.348 nan 8.280 nan 0.000 0.581 243 S N 0.696 116.378 115.700 -0.030 0.000 2.522 243 S HA -0.004 4.466 4.470 -0.000 0.000 0.227 243 S C 1.748 176.257 174.600 -0.153 0.000 0.986 243 S CA 0.180 58.321 58.200 -0.098 0.000 0.929 243 S CB -0.279 62.894 63.200 -0.044 0.000 0.769 243 S HN 0.327 nan 8.310 nan 0.000 0.529 244 L N 0.445 121.538 121.223 -0.217 0.000 2.591 244 L HA 0.299 4.639 4.340 -0.000 0.000 0.228 244 L C 0.371 177.124 176.870 -0.194 0.000 1.133 244 L CA -0.155 54.490 54.840 -0.324 0.000 0.880 244 L CB -0.448 41.168 42.059 -0.738 0.000 1.033 244 L HN 0.572 nan 8.230 nan 0.000 0.450 245 Y N -2.518 117.651 120.300 -0.218 0.000 2.655 245 Y HA 0.681 5.231 4.550 -0.000 0.000 0.336 245 Y C -0.375 175.515 175.900 -0.018 0.000 1.154 245 Y CA -1.627 56.434 58.100 -0.066 0.000 1.055 245 Y CB 0.894 39.384 38.460 0.050 0.000 1.295 245 Y HN -0.105 nan 8.280 nan 0.000 0.465 246 T N -0.845 113.792 114.554 0.137 0.000 2.908 246 T HA 0.787 5.137 4.350 -0.000 0.000 0.290 246 T C 0.359 175.161 174.700 0.170 0.000 1.034 246 T CA -0.219 61.905 62.100 0.039 0.000 1.010 246 T CB 1.095 69.986 68.868 0.038 0.000 1.068 246 T HN 2.309 nan 8.240 nan 0.000 0.481 247 G N 1.672 110.533 108.800 0.102 0.000 2.593 247 G HA2 -0.058 3.902 3.960 -0.000 0.000 0.237 247 G HA3 -0.058 3.902 3.960 -0.000 0.000 0.237 247 G C -0.240 174.786 174.900 0.210 0.000 1.312 247 G CA -0.292 44.894 45.100 0.143 0.000 0.896 247 G HN 1.254 nan 8.290 nan 0.000 0.574 248 S N -0.456 115.348 115.700 0.173 0.000 2.578 248 S HA 0.660 5.130 4.470 -0.000 0.000 0.283 248 S C 0.450 175.043 174.600 -0.012 0.000 1.195 248 S CA -0.588 57.655 58.200 0.072 0.000 1.050 248 S CB 1.412 64.579 63.200 -0.055 0.000 1.012 248 S HN 0.640 nan 8.310 nan 0.000 0.511 249 L N 2.192 123.280 121.223 -0.224 0.000 2.331 249 L HA 0.350 4.690 4.340 -0.000 0.000 0.278 249 L C -1.050 175.459 176.870 -0.602 0.000 1.106 249 L CA -0.198 54.374 54.840 -0.447 0.000 0.824 249 L CB 0.427 42.121 42.059 -0.608 0.000 1.142 249 L HN 0.637 nan 8.230 nan 0.000 0.443 250 W N 2.699 123.592 121.300 -0.679 0.000 2.587 250 W HA 0.460 5.120 4.660 -0.000 0.000 0.324 250 W C -0.708 175.202 176.519 -1.014 0.000 1.040 250 W CA -0.289 56.505 57.345 -0.919 0.000 1.222 250 W CB 1.032 29.599 29.460 -1.488 0.000 1.381 250 W HN 0.194 nan 8.180 nan 0.000 0.483 251 Y N 1.456 121.560 120.300 -0.326 0.000 2.360 251 Y HA 0.540 5.089 4.550 -0.000 0.000 0.337 251 Y C 0.561 176.624 175.900 0.273 0.000 1.039 251 Y CA -0.847 57.225 58.100 -0.047 0.000 1.109 251 Y CB 2.081 40.495 38.460 -0.077 0.000 1.201 251 Y HN 0.168 nan 8.280 nan 0.000 0.458 252 T N 4.535 119.408 114.554 0.531 0.000 2.856 252 T HA 0.500 4.850 4.350 -0.000 0.000 0.283 252 T C -2.858 172.019 174.700 0.295 0.000 1.008 252 T CA -2.620 59.767 62.100 0.477 0.000 0.997 252 T CB 1.115 70.233 68.868 0.416 0.000 0.992 252 T HN 0.252 nan 8.240 nan 0.000 0.454 253 P HA 0.247 nan 4.420 nan 0.000 0.268 253 P C -0.544 176.860 177.300 0.174 0.000 1.205 253 P CA -0.120 63.081 63.100 0.168 0.000 0.771 253 P CB 0.322 32.104 31.700 0.136 0.000 0.858 254 I N 3.867 124.539 120.570 0.171 0.000 2.379 254 I HA 0.123 4.293 4.170 -0.000 0.000 0.290 254 I C 1.950 178.164 176.117 0.162 0.000 1.063 254 I CA 0.050 61.475 61.300 0.208 0.000 1.351 254 I CB 0.533 38.685 38.000 0.253 0.000 1.410 254 I HN 0.454 nan 8.210 nan 0.000 0.505 255 R N 5.861 126.470 120.500 0.182 0.000 2.081 255 R HA -0.009 4.330 4.340 -0.000 0.000 0.235 255 R C 0.770 177.139 176.300 0.115 0.000 1.131 255 R CA 1.293 57.482 56.100 0.149 0.000 0.960 255 R CB 0.286 30.694 30.300 0.180 0.000 0.856 255 R HN 0.618 nan 8.270 nan 0.000 0.436 256 R N 0.055 120.656 120.500 0.168 0.000 2.566 256 R HA 0.101 4.440 4.340 -0.000 0.000 0.271 256 R C -1.631 174.764 176.300 0.159 0.000 1.071 256 R CA -0.483 55.670 56.100 0.089 0.000 0.915 256 R CB 1.570 31.863 30.300 -0.012 0.000 1.228 256 R HN 0.077 nan 8.270 nan 0.000 0.449 257 E N 5.194 125.318 120.200 -0.127 0.000 1.861 257 E HA 0.090 4.440 4.350 -0.000 0.000 0.263 257 E C -0.234 176.272 176.600 -0.157 0.000 1.137 257 E CA -0.058 55.999 56.400 -0.572 0.000 0.944 257 E CB 0.283 29.382 29.700 -1.002 0.000 1.092 257 E HN 0.504 nan 8.360 nan 0.000 0.420 258 W N 1.824 123.052 121.300 -0.120 0.000 4.502 258 W HA 0.167 4.827 4.660 -0.000 0.000 0.167 258 W C -0.363 176.123 176.519 -0.055 0.000 3.449 258 W CA -0.263 57.047 57.345 -0.059 0.000 1.214 258 W CB -0.456 28.959 29.460 -0.074 0.000 2.088 258 W HN 0.053 nan 8.180 nan 0.000 0.386 259 Y N 0.692 120.750 120.300 -0.403 0.000 2.282 259 Y HA 0.318 4.868 4.550 -0.000 0.000 0.335 259 Y C -0.099 175.708 175.900 -0.155 0.000 1.335 259 Y CA -0.347 57.533 58.100 -0.367 0.000 1.529 259 Y CB 0.039 38.152 38.460 -0.578 0.000 1.429 259 Y HN -0.155 nan 8.280 nan 0.000 0.563 260 Y N 0.918 121.412 120.300 0.323 0.000 2.594 260 Y HA 0.115 4.664 4.550 -0.000 0.000 0.344 260 Y C 0.356 176.401 175.900 0.242 0.000 1.185 260 Y CA -0.328 57.977 58.100 0.342 0.000 1.565 260 Y CB -0.252 38.439 38.460 0.385 0.000 1.415 260 Y HN 0.404 nan 8.280 nan 0.000 0.488 261 E N 3.147 123.542 120.200 0.325 0.000 2.259 261 E HA 0.483 4.833 4.350 -0.000 0.000 0.281 261 E C -0.815 175.937 176.600 0.253 0.000 1.027 261 E CA -0.607 55.957 56.400 0.273 0.000 0.838 261 E CB 0.870 30.816 29.700 0.410 0.000 1.066 261 E HN 0.435 nan 8.360 nan 0.000 0.401 262 V N 1.582 121.613 119.914 0.194 0.000 3.158 262 V HA 0.640 4.760 4.120 -0.000 0.000 0.311 262 V C -0.528 175.641 176.094 0.125 0.000 1.181 262 V CA -1.002 61.393 62.300 0.160 0.000 1.054 262 V CB 1.696 33.605 31.823 0.144 0.000 1.085 262 V HN 0.626 nan 8.190 nan 0.000 0.446 263 I N 1.810 122.436 120.570 0.093 0.000 2.410 263 I HA 0.481 4.651 4.170 -0.000 0.000 0.286 263 I C -0.729 175.404 176.117 0.026 0.000 1.009 263 I CA -0.414 60.935 61.300 0.081 0.000 1.111 263 I CB 1.820 39.876 38.000 0.094 0.000 1.262 263 I HN 0.500 nan 8.210 nan 0.000 0.443 264 I N 6.743 127.336 120.570 0.038 0.000 2.342 264 I HA 0.113 4.283 4.170 -0.000 0.000 0.291 264 I C 1.145 177.313 176.117 0.084 0.000 1.010 264 I CA -0.249 61.046 61.300 -0.008 0.000 1.308 264 I CB 1.611 39.590 38.000 -0.036 0.000 1.400 264 I HN 0.498 nan 8.210 nan 0.000 0.488 265 V N 2.928 122.863 119.914 0.034 0.000 3.661 265 V HA 0.392 4.512 4.120 -0.000 0.000 0.271 265 V C 0.519 176.652 176.094 0.064 0.000 1.315 265 V CA 0.080 62.423 62.300 0.072 0.000 1.072 265 V CB -0.094 31.741 31.823 0.020 0.000 0.830 265 V HN 0.877 nan 8.190 nan 0.000 0.443 266 R N -0.335 120.144 120.500 -0.034 0.000 2.604 266 R HA 0.661 5.001 4.340 -0.000 0.000 0.261 266 R C -2.483 173.653 176.300 -0.274 0.000 1.080 266 R CA -0.376 55.621 56.100 -0.170 0.000 0.917 266 R CB 2.586 32.545 30.300 -0.568 0.000 1.252 266 R HN 0.053 nan 8.270 nan 0.000 0.456 267 V N 2.900 122.598 119.914 -0.360 0.000 2.588 267 V HA 0.489 4.609 4.120 -0.000 0.000 0.304 267 V C -0.759 175.245 176.094 -0.150 0.000 1.042 267 V CA -0.710 61.386 62.300 -0.341 0.000 0.877 267 V CB 1.973 33.409 31.823 -0.644 0.000 0.996 267 V HN 0.786 nan 8.190 nan 0.000 0.425 268 E N 4.407 124.569 120.200 -0.062 0.000 2.266 268 E HA 0.603 4.953 4.350 -0.000 0.000 0.268 268 E C -1.502 175.092 176.600 -0.010 0.000 0.879 268 E CA -0.870 55.518 56.400 -0.021 0.000 0.762 268 E CB 2.785 32.506 29.700 0.035 0.000 1.199 268 E HN 0.363 nan 8.360 nan 0.000 0.422 269 I N 3.073 123.644 120.570 0.003 0.000 2.382 269 I HA 0.193 4.363 4.170 -0.000 0.000 0.285 269 I C -0.159 175.987 176.117 0.049 0.000 1.007 269 I CA -0.715 60.602 61.300 0.030 0.000 1.142 269 I CB 0.690 38.703 38.000 0.020 0.000 1.289 269 I HN 0.582 nan 8.210 nan 0.000 0.453 270 N N 5.186 123.931 118.700 0.075 0.000 2.727 270 N HA -0.211 4.529 4.740 -0.000 0.000 0.249 270 N C 1.233 176.771 175.510 0.046 0.000 1.048 270 N CA 1.346 54.439 53.050 0.071 0.000 0.714 270 N CB -0.839 37.694 38.487 0.076 0.000 0.959 270 N HN 1.115 nan 8.380 nan 0.000 0.544 271 G N -1.051 107.772 108.800 0.038 0.000 2.245 271 G HA2 -0.388 3.572 3.960 -0.000 0.000 0.264 271 G HA3 -0.388 3.572 3.960 -0.000 0.000 0.264 271 G C -0.057 174.847 174.900 0.006 0.000 0.985 271 G CA 0.707 45.822 45.100 0.026 0.000 0.625 271 G HN 0.690 nan 8.290 nan 0.000 0.536 272 Q N 1.028 120.830 119.800 0.005 0.000 2.294 272 Q HA 0.427 4.767 4.340 -0.000 0.000 0.257 272 Q C -0.432 175.555 176.000 -0.023 0.000 0.955 272 Q CA -0.635 55.162 55.803 -0.009 0.000 0.936 272 Q CB 0.592 29.327 28.738 -0.004 0.000 1.188 272 Q HN 0.235 nan 8.270 nan 0.000 0.420 273 D N 3.667 124.043 120.400 -0.040 0.000 2.450 273 D HA -0.097 4.543 4.640 -0.000 0.000 0.247 273 D C 0.632 176.921 176.300 -0.018 0.000 1.162 273 D CA 0.042 54.011 54.000 -0.052 0.000 0.879 273 D CB 0.907 41.665 40.800 -0.071 0.000 1.163 273 D HN 0.621 nan 8.370 nan 0.000 0.472 274 L N 4.378 125.603 121.223 0.003 0.000 2.362 274 L HA -0.007 4.333 4.340 -0.000 0.000 0.219 274 L C 1.504 178.411 176.870 0.062 0.000 1.134 274 L CA 1.089 55.953 54.840 0.039 0.000 0.807 274 L CB -0.742 41.357 42.059 0.066 0.000 0.927 274 L HN 0.802 nan 8.230 nan 0.000 0.447 275 K N -0.318 120.118 120.400 0.059 0.000 3.035 275 K HA -0.246 4.074 4.320 -0.000 0.000 0.262 275 K C -0.302 176.298 176.600 -0.001 0.000 1.024 275 K CA 0.619 56.919 56.287 0.022 0.000 0.748 275 K CB -1.070 31.423 32.500 -0.011 0.000 1.247 275 K HN 0.417 nan 8.250 nan 0.000 0.482 276 M N 0.569 120.175 119.600 0.009 0.000 2.444 276 M HA 0.151 4.631 4.480 -0.000 0.000 0.319 276 M C 0.327 176.455 176.300 -0.286 0.000 1.183 276 M CA -0.752 54.457 55.300 -0.151 0.000 1.032 276 M CB 0.734 33.207 32.600 -0.212 0.000 1.569 276 M HN 0.080 nan 8.290 nan 0.000 0.468 277 D N 1.240 121.481 120.400 -0.265 0.000 2.487 277 D HA -0.023 4.617 4.640 -0.000 0.000 0.243 277 D C 1.047 177.094 176.300 -0.422 0.000 1.154 277 D CA -0.156 53.700 54.000 -0.240 0.000 0.876 277 D CB 0.955 41.652 40.800 -0.171 0.000 1.161 277 D HN 0.844 nan 8.370 nan 0.000 0.478 278 c N 3.591 121.997 118.600 -0.324 0.000 2.413 278 c HA -0.024 4.546 4.570 -0.000 0.000 0.292 278 c C 2.183 176.144 174.090 -0.216 0.000 1.435 278 c CA 0.062 56.187 56.329 -0.340 0.000 1.791 278 c CB -0.847 41.662 42.510 -0.002 0.000 1.784 278 c HN 0.705 nan 8.230 nan 0.000 0.548 279 K N 0.904 121.217 120.400 -0.146 0.000 2.211 279 K HA -0.097 4.223 4.320 -0.000 0.000 0.203 279 K C 2.038 178.613 176.600 -0.043 0.000 1.050 279 K CA 1.183 57.459 56.287 -0.019 0.000 0.945 279 K CB -0.141 32.377 32.500 0.029 0.000 0.732 279 K HN 0.464 nan 8.250 nan 0.000 0.451 280 E N 0.003 120.081 120.200 -0.203 0.000 2.153 280 E HA -0.192 4.158 4.350 -0.000 0.000 0.194 280 E C 1.665 178.266 176.600 0.002 0.000 0.988 280 E CA 1.213 57.527 56.400 -0.144 0.000 0.811 280 E CB -0.239 29.320 29.700 -0.234 0.000 0.746 280 E HN 0.567 nan 8.360 nan 0.000 0.466 281 Y N 0.592 120.917 120.300 0.043 0.000 2.497 281 Y HA -0.023 4.526 4.550 -0.000 0.000 0.292 281 Y C 1.352 177.275 175.900 0.039 0.000 1.137 281 Y CA 0.261 58.379 58.100 0.031 0.000 1.285 281 Y CB 0.212 38.675 38.460 0.006 0.000 0.991 281 Y HN 0.008 nan 8.280 nan 0.000 0.556 282 N N -1.014 117.803 118.700 0.196 0.000 2.351 282 N HA -0.012 4.728 4.740 -0.000 0.000 0.254 282 N C -1.179 174.413 175.510 0.138 0.000 1.241 282 N CA -0.083 53.062 53.050 0.158 0.000 0.883 282 N CB 0.310 38.904 38.487 0.178 0.000 1.202 282 N HN 0.184 nan 8.380 nan 0.000 0.512 283 Y N 3.039 123.296 120.300 -0.071 0.000 2.404 283 Y HA 0.164 4.713 4.550 -0.000 0.000 0.344 283 Y C 0.639 176.414 175.900 -0.208 0.000 0.970 283 Y CA -1.156 56.770 58.100 -0.290 0.000 1.180 283 Y CB 0.510 38.766 38.460 -0.341 0.000 1.138 283 Y HN 0.002 nan 8.280 nan 0.000 0.510 284 D N 3.712 123.694 120.400 -0.696 0.000 2.349 284 D HA 0.101 4.741 4.640 -0.000 0.000 0.214 284 D C -0.554 175.802 176.300 0.093 0.000 1.063 284 D CA 0.111 53.873 54.000 -0.396 0.000 0.847 284 D CB 0.058 40.672 40.800 -0.310 0.000 0.933 284 D HN 0.618 nan 8.370 nan 0.000 0.513 285 K N -2.364 118.046 120.400 0.018 0.000 2.685 285 K HA 0.544 4.864 4.320 -0.000 0.000 0.290 285 K C -1.627 174.977 176.600 0.006 0.000 1.018 285 K CA -0.852 55.493 56.287 0.096 0.000 0.860 285 K CB 0.912 33.476 32.500 0.106 0.000 1.498 285 K HN -0.181 nan 8.250 nan 0.000 0.390 286 S N 1.093 116.816 115.700 0.039 0.000 2.561 286 S HA 0.673 5.142 4.470 -0.000 0.000 0.303 286 S C -0.542 174.064 174.600 0.009 0.000 1.110 286 S CA -0.861 57.347 58.200 0.013 0.000 1.034 286 S CB 0.590 63.820 63.200 0.050 0.000 1.010 286 S HN 0.578 nan 8.310 nan 0.000 0.482 287 I N -0.712 119.840 120.570 -0.028 0.000 2.934 287 I HA 0.782 4.952 4.170 -0.000 0.000 0.306 287 I C -1.245 174.933 176.117 0.102 0.000 1.110 287 I CA -1.296 60.017 61.300 0.022 0.000 1.019 287 I CB 1.855 39.780 38.000 -0.126 0.000 1.227 287 I HN 0.248 nan 8.210 nan 0.000 0.434 288 V N 2.849 122.892 119.914 0.216 0.000 2.350 288 V HA 0.379 4.499 4.120 -0.000 0.000 0.276 288 V C -0.867 175.397 176.094 0.284 0.000 1.028 288 V CA 0.106 62.555 62.300 0.247 0.000 0.860 288 V CB 0.848 32.821 31.823 0.250 0.000 0.990 288 V HN 0.751 nan 8.190 nan 0.000 0.453 289 D N 2.968 123.486 120.400 0.196 0.000 2.402 289 D HA 0.220 4.860 4.640 -0.000 0.000 0.252 289 D C 1.055 177.426 176.300 0.119 0.000 1.294 289 D CA -0.124 53.970 54.000 0.156 0.000 0.948 289 D CB 1.848 42.709 40.800 0.101 0.000 1.202 289 D HN 0.468 nan 8.370 nan 0.000 0.561 290 S N 1.315 117.075 115.700 0.099 0.000 2.507 290 S HA 0.013 4.483 4.470 -0.000 0.000 0.235 290 S C 1.730 176.362 174.600 0.053 0.000 0.988 290 S CA 0.526 58.770 58.200 0.073 0.000 0.944 290 S CB 0.080 63.293 63.200 0.023 0.000 0.762 290 S HN 0.399 nan 8.310 nan 0.000 0.526 291 G N 0.311 109.128 108.800 0.028 0.000 3.233 291 G HA2 0.358 4.318 3.960 -0.000 0.000 0.227 291 G HA3 0.358 4.318 3.960 -0.000 0.000 0.227 291 G C -0.067 174.833 174.900 0.000 0.000 1.175 291 G CA -0.124 44.966 45.100 -0.016 0.000 0.781 291 G HN 0.464 nan 8.290 nan 0.000 0.542 292 T N -0.437 114.138 114.554 0.034 0.000 2.881 292 T HA 0.348 4.698 4.350 -0.000 0.000 0.290 292 T C 1.158 175.888 174.700 0.049 0.000 1.000 292 T CA -0.412 61.707 62.100 0.031 0.000 0.978 292 T CB 2.076 70.957 68.868 0.023 0.000 0.997 292 T HN -0.048 nan 8.240 nan 0.000 0.443 293 T N 2.926 117.506 114.554 0.042 0.000 2.668 293 T HA -0.032 4.318 4.350 -0.000 0.000 0.262 293 T C 1.115 175.843 174.700 0.046 0.000 1.045 293 T CA 1.076 63.209 62.100 0.054 0.000 1.152 293 T CB -0.147 68.745 68.868 0.040 0.000 0.864 293 T HN 0.437 nan 8.240 nan 0.000 0.419 294 N N 1.310 120.020 118.700 0.017 0.000 2.381 294 N HA 0.312 5.052 4.740 -0.000 0.000 0.254 294 N C -0.657 174.852 175.510 -0.002 0.000 1.264 294 N CA -0.642 52.405 53.050 -0.006 0.000 0.942 294 N CB 0.169 38.629 38.487 -0.045 0.000 1.190 294 N HN 0.098 nan 8.380 nan 0.000 0.495 295 L N 1.262 122.474 121.223 -0.019 0.000 2.325 295 L HA 0.261 4.601 4.340 -0.000 0.000 0.284 295 L C -0.198 176.656 176.870 -0.027 0.000 1.089 295 L CA 0.103 54.937 54.840 -0.011 0.000 0.836 295 L CB -0.221 41.826 42.059 -0.020 0.000 1.184 295 L HN 0.348 nan 8.230 nan 0.000 0.444 296 R N 6.010 126.497 120.500 -0.022 0.000 2.393 296 R HA 0.677 5.017 4.340 -0.000 0.000 0.310 296 R C -1.210 175.086 176.300 -0.008 0.000 0.968 296 R CA -0.741 55.336 56.100 -0.039 0.000 0.867 296 R CB 1.403 31.665 30.300 -0.064 0.000 1.124 296 R HN 0.605 nan 8.270 nan 0.000 0.450 297 L N 3.752 124.994 121.223 0.032 0.000 2.362 297 L HA 0.501 4.840 4.340 -0.000 0.000 0.271 297 L C -2.315 174.607 176.870 0.087 0.000 1.002 297 L CA -2.681 52.215 54.840 0.093 0.000 0.818 297 L CB 2.234 44.413 42.059 0.199 0.000 1.298 297 L HN 0.250 nan 8.230 nan 0.000 0.420 298 P HA -0.058 nan 4.420 nan 0.000 0.265 298 P C 0.343 177.727 177.300 0.140 0.000 1.187 298 P CA 0.176 63.323 63.100 0.078 0.000 0.766 298 P CB 0.634 32.407 31.700 0.120 0.000 0.820 299 K N 4.390 124.858 120.400 0.113 0.000 2.049 299 K HA -0.314 4.006 4.320 -0.000 0.000 0.219 299 K C 1.748 178.465 176.600 0.193 0.000 1.056 299 K CA 2.263 58.639 56.287 0.150 0.000 0.946 299 K CB -0.204 32.359 32.500 0.106 0.000 0.723 299 K HN 0.269 nan 8.250 nan 0.000 0.453 300 K N 0.090 120.575 120.400 0.142 0.000 2.097 300 K HA -0.101 4.218 4.320 -0.000 0.000 0.206 300 K C 1.861 178.530 176.600 0.114 0.000 1.049 300 K CA 1.372 57.721 56.287 0.103 0.000 0.933 300 K CB 0.144 32.674 32.500 0.050 0.000 0.717 300 K HN 0.092 nan 8.250 nan 0.000 0.442 301 V N 0.946 120.954 119.914 0.157 0.000 2.379 301 V HA -0.184 3.936 4.120 -0.000 0.000 0.245 301 V C 1.985 178.178 176.094 0.167 0.000 1.044 301 V CA 1.527 63.937 62.300 0.182 0.000 1.036 301 V CB -0.619 31.354 31.823 0.251 0.000 0.664 301 V HN 0.313 nan 8.190 nan 0.000 0.453 302 F N 1.650 121.640 119.950 0.066 0.000 2.095 302 F HA -0.200 4.327 4.527 -0.000 0.000 0.298 302 F C 2.371 178.209 175.800 0.064 0.000 1.104 302 F CA 2.155 60.194 58.000 0.065 0.000 1.232 302 F CB -0.266 38.773 39.000 0.064 0.000 0.987 302 F HN 0.219 nan 8.300 nan 0.000 0.475 303 E N 0.231 120.457 120.200 0.043 0.000 2.077 303 E HA -0.209 4.141 4.350 -0.000 0.000 0.193 303 E C 2.373 178.892 176.600 -0.135 0.000 0.989 303 E CA 1.122 57.477 56.400 -0.075 0.000 0.800 303 E CB -0.482 29.253 29.700 0.058 0.000 0.746 303 E HN 0.516 nan 8.360 nan 0.000 0.452 304 A N 1.444 124.228 122.820 -0.060 0.000 1.898 304 A HA -0.028 4.292 4.320 -0.000 0.000 0.216 304 A C 2.385 179.914 177.584 -0.092 0.000 1.181 304 A CA 1.488 53.492 52.037 -0.056 0.000 0.620 304 A CB -0.542 18.461 19.000 0.005 0.000 0.819 304 A HN 0.280 nan 8.150 nan 0.000 0.442 305 A N -0.493 122.267 122.820 -0.099 0.000 1.902 305 A HA 0.008 4.328 4.320 -0.000 0.000 0.217 305 A C 2.195 179.678 177.584 -0.169 0.000 1.181 305 A CA 1.752 53.726 52.037 -0.105 0.000 0.623 305 A CB -0.893 18.064 19.000 -0.070 0.000 0.818 305 A HN 0.382 nan 8.150 nan 0.000 0.443 306 V N 0.265 119.984 119.914 -0.326 0.000 2.407 306 V HA -0.268 3.852 4.120 -0.000 0.000 0.248 306 V C 2.395 178.242 176.094 -0.411 0.000 1.055 306 V CA 2.289 64.350 62.300 -0.399 0.000 1.049 306 V CB -0.696 30.768 31.823 -0.597 0.000 0.662 306 V HN 0.551 nan 8.190 nan 0.000 0.455 307 K N -0.013 120.206 120.400 -0.302 0.000 2.057 307 K HA -0.162 4.158 4.320 -0.000 0.000 0.207 307 K C 2.497 178.979 176.600 -0.197 0.000 1.049 307 K CA 1.673 57.811 56.287 -0.248 0.000 0.931 307 K CB -0.365 32.038 32.500 -0.162 0.000 0.714 307 K HN 0.398 nan 8.250 nan 0.000 0.440 308 S N 0.973 116.588 115.700 -0.142 0.000 2.387 308 S HA -0.037 4.433 4.470 -0.000 0.000 0.226 308 S C 1.920 176.485 174.600 -0.059 0.000 1.026 308 S CA 0.701 58.852 58.200 -0.083 0.000 0.972 308 S CB -0.133 63.038 63.200 -0.048 0.000 0.814 308 S HN 0.183 nan 8.310 nan 0.000 0.477 309 I N 1.041 121.573 120.570 -0.062 0.000 2.394 309 I HA -0.138 4.032 4.170 -0.000 0.000 0.251 309 I C 2.451 178.570 176.117 0.004 0.000 1.136 309 I CA 1.046 62.384 61.300 0.063 0.000 1.425 309 I CB -0.244 37.875 38.000 0.199 0.000 1.079 309 I HN 0.252 nan 8.210 nan 0.000 0.425 310 K N 1.065 121.284 120.400 -0.303 0.000 2.057 310 K HA -0.101 4.219 4.320 -0.000 0.000 0.206 310 K C 2.310 178.844 176.600 -0.110 0.000 1.050 310 K CA 1.442 57.529 56.287 -0.332 0.000 0.935 310 K CB -0.239 31.901 32.500 -0.599 0.000 0.715 310 K HN 0.285 nan 8.250 nan 0.000 0.439 311 A N 1.550 124.305 122.820 -0.109 0.000 1.902 311 A HA -0.101 4.219 4.320 -0.000 0.000 0.217 311 A C 2.362 179.931 177.584 -0.025 0.000 1.181 311 A CA 1.818 53.817 52.037 -0.063 0.000 0.623 311 A CB -0.631 18.332 19.000 -0.062 0.000 0.818 311 A HN 0.327 nan 8.150 nan 0.000 0.443 312 A N 0.034 122.855 122.820 0.003 0.000 1.969 312 A HA 0.009 4.329 4.320 -0.000 0.000 0.218 312 A C 2.177 179.768 177.584 0.011 0.000 1.169 312 A CA 1.900 53.953 52.037 0.027 0.000 0.635 312 A CB -0.612 18.434 19.000 0.076 0.000 0.810 312 A HN 1.010 nan 8.150 nan 0.000 0.445 313 S N -0.102 115.607 115.700 0.016 0.000 2.614 313 S HA 0.067 4.537 4.470 -0.000 0.000 0.230 313 S C 1.393 175.974 174.600 -0.032 0.000 0.952 313 S CA 0.628 58.786 58.200 -0.070 0.000 0.949 313 S CB -0.473 62.637 63.200 -0.150 0.000 0.786 313 S HN 0.755 nan 8.310 nan 0.000 0.478 314 S N 1.950 117.635 115.700 -0.024 0.000 2.493 314 S HA -0.173 4.297 4.470 -0.000 0.000 0.243 314 S C 1.862 176.420 174.600 -0.071 0.000 0.991 314 S CA 1.361 59.538 58.200 -0.040 0.000 0.957 314 S CB -1.535 61.640 63.200 -0.042 0.000 0.756 314 S HN 0.791 nan 8.310 nan 0.000 0.521 315 T N -1.037 113.470 114.554 -0.078 0.000 3.007 315 T HA 0.089 4.438 4.350 -0.000 0.000 0.270 315 T C 0.350 174.980 174.700 -0.117 0.000 1.107 315 T CA 0.498 62.548 62.100 -0.082 0.000 1.118 315 T CB -0.400 68.428 68.868 -0.067 0.000 0.889 315 T HN 0.623 nan 8.240 nan 0.000 0.506 316 E N 0.662 120.752 120.200 -0.183 0.000 2.256 316 E HA 0.431 4.781 4.350 -0.000 0.000 0.268 316 E C -0.988 175.237 176.600 -0.624 0.000 0.877 316 E CA -1.062 55.123 56.400 -0.359 0.000 0.757 316 E CB 1.482 30.991 29.700 -0.319 0.000 1.183 316 E HN 0.004 nan 8.360 nan 0.000 0.418 317 K N 2.492 122.546 120.400 -0.576 0.000 2.156 317 K HA 0.485 4.805 4.320 -0.000 0.000 0.271 317 K C -0.790 175.426 176.600 -0.639 0.000 0.995 317 K CA -0.327 55.697 56.287 -0.437 0.000 0.890 317 K CB 0.727 33.127 32.500 -0.167 0.000 1.073 317 K HN 0.378 nan 8.250 nan 0.000 0.454 318 F N 3.022 123.064 119.950 0.153 0.000 2.532 318 F HA 0.345 4.872 4.527 -0.000 0.000 0.321 318 F C -1.517 174.379 175.800 0.160 0.000 1.089 318 F CA -2.088 55.918 58.000 0.010 0.000 0.926 318 F CB 1.489 40.307 39.000 -0.304 0.000 1.168 318 F HN 0.381 nan 8.300 nan 0.000 0.459 319 P HA -0.002 nan 4.420 nan 0.000 0.268 319 P C -0.125 177.375 177.300 0.334 0.000 1.208 319 P CA -0.050 63.186 63.100 0.227 0.000 0.777 319 P CB 1.138 32.921 31.700 0.138 0.000 0.875 320 D N 2.152 122.734 120.400 0.302 0.000 2.190 320 D HA -0.133 4.507 4.640 -0.000 0.000 0.200 320 D C 2.148 178.624 176.300 0.293 0.000 0.992 320 D CA 1.907 56.113 54.000 0.343 0.000 0.854 320 D CB -0.816 40.121 40.800 0.228 0.000 0.936 320 D HN 0.664 nan 8.370 nan 0.000 0.462 321 G N 0.305 109.232 108.800 0.211 0.000 2.450 321 G HA2 -0.291 3.668 3.960 -0.000 0.000 0.220 321 G HA3 -0.291 3.668 3.960 -0.000 0.000 0.220 321 G C 1.440 176.435 174.900 0.158 0.000 1.130 321 G CA 0.398 45.597 45.100 0.165 0.000 0.760 321 G HN 0.257 nan 8.290 nan 0.000 0.557 322 F N 0.483 120.424 119.950 -0.015 0.000 2.102 322 F HA -0.031 4.495 4.527 -0.000 0.000 0.298 322 F C 2.250 177.940 175.800 -0.183 0.000 1.105 322 F CA 1.246 59.133 58.000 -0.189 0.000 1.239 322 F CB -0.410 38.323 39.000 -0.444 0.000 0.991 322 F HN 0.232 nan 8.300 nan 0.000 0.474 323 W N 0.482 121.740 121.300 -0.069 0.000 2.525 323 W HA -0.014 4.645 4.660 -0.000 0.000 0.259 323 W C 1.760 178.356 176.519 0.128 0.000 1.253 323 W CA 0.397 57.615 57.345 -0.212 0.000 1.262 323 W CB -0.464 28.952 29.460 -0.074 0.000 1.122 323 W HN 0.003 nan 8.180 nan 0.000 0.607 324 L N 0.344 121.744 121.223 0.294 0.000 2.591 324 L HA 0.264 4.604 4.340 -0.000 0.000 0.228 324 L C 1.918 178.899 176.870 0.185 0.000 1.133 324 L CA 0.624 55.626 54.840 0.269 0.000 0.880 324 L CB -0.917 41.258 42.059 0.192 0.000 1.033 324 L HN 0.237 nan 8.230 nan 0.000 0.450 325 G N 0.436 109.326 108.800 0.149 0.000 2.155 325 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.257 325 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.257 325 G C 0.735 175.665 174.900 0.051 0.000 0.983 325 G CA 0.743 45.893 45.100 0.083 0.000 0.676 325 G HN 0.529 nan 8.290 nan 0.000 0.528 326 E N -0.530 119.707 120.200 0.062 0.000 2.251 326 E HA 0.082 4.432 4.350 -0.000 0.000 0.194 326 E C 1.333 177.971 176.600 0.064 0.000 0.964 326 E CA 0.818 57.254 56.400 0.060 0.000 0.868 326 E CB 0.131 29.871 29.700 0.066 0.000 0.828 326 E HN 0.849 nan 8.360 nan 0.000 0.481 327 Q N 1.338 121.188 119.800 0.084 0.000 2.345 327 Q HA 0.458 4.798 4.340 -0.000 0.000 0.268 327 Q C -0.508 175.575 176.000 0.138 0.000 1.054 327 Q CA -1.181 54.678 55.803 0.093 0.000 0.835 327 Q CB 1.582 30.372 28.738 0.087 0.000 1.339 327 Q HN -0.058 nan 8.270 nan 0.000 0.447 328 L N -0.005 121.272 121.223 0.090 0.000 2.439 328 L HA 0.694 5.033 4.340 -0.000 0.000 0.261 328 L C -0.571 176.301 176.870 0.003 0.000 1.153 328 L CA -0.601 54.292 54.840 0.088 0.000 0.808 328 L CB 0.650 42.727 42.059 0.029 0.000 1.126 328 L HN 0.487 nan 8.230 nan 0.000 0.460 329 V N 0.256 120.115 119.914 -0.092 0.000 2.604 329 V HA 0.594 4.714 4.120 -0.000 0.000 0.305 329 V C -0.436 175.390 176.094 -0.447 0.000 1.043 329 V CA -0.309 61.736 62.300 -0.425 0.000 0.888 329 V CB 1.721 33.005 31.823 -0.897 0.000 0.995 329 V HN 1.075 nan 8.190 nan 0.000 0.429 330 c N 3.761 122.026 118.600 -0.557 0.000 2.634 330 c HA 0.711 5.281 4.570 -0.000 0.000 0.313 330 c C -0.821 172.969 174.090 -0.500 0.000 1.198 330 c CA -0.935 55.179 56.329 -0.358 0.000 1.605 330 c CB 1.640 44.044 42.510 -0.177 0.000 2.196 330 c HN 0.871 nan 8.230 nan 0.000 0.486 331 W N 1.062 122.376 121.300 0.023 0.000 2.864 331 W HA 0.422 5.082 4.660 -0.000 0.000 0.343 331 W C -0.112 176.413 176.519 0.008 0.000 1.109 331 W CA -0.471 56.883 57.345 0.014 0.000 1.192 331 W CB 1.155 30.616 29.460 0.002 0.000 1.426 331 W HN 0.720 nan 8.180 nan 0.000 0.529 332 Q N 1.613 121.554 119.800 0.235 0.000 2.333 332 Q HA 0.244 4.584 4.340 -0.000 0.000 0.299 332 Q C 0.438 176.519 176.000 0.134 0.000 1.067 332 Q CA 0.180 56.063 55.803 0.134 0.000 0.943 332 Q CB 0.831 29.630 28.738 0.102 0.000 1.233 332 Q HN 0.476 nan 8.270 nan 0.000 0.401 333 A N 3.238 126.112 122.820 0.090 0.000 2.592 333 A HA 0.228 4.548 4.320 -0.000 0.000 0.250 333 A C 1.269 178.901 177.584 0.081 0.000 1.017 333 A CA 0.915 52.999 52.037 0.078 0.000 0.794 333 A CB -1.061 17.965 19.000 0.043 0.000 0.917 333 A HN 1.454 nan 8.150 nan 0.000 0.515 334 G N 1.809 110.669 108.800 0.100 0.000 2.184 334 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.264 334 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.264 334 G C 0.907 175.850 174.900 0.071 0.000 0.975 334 G CA 1.351 46.509 45.100 0.096 0.000 0.642 334 G HN 2.222 nan 8.290 nan 0.000 0.536 335 T N -1.492 113.092 114.554 0.051 0.000 3.105 335 T HA 0.390 4.740 4.350 -0.000 0.000 0.253 335 T C 0.943 175.495 174.700 -0.248 0.000 1.047 335 T CA 0.921 63.007 62.100 -0.023 0.000 0.944 335 T CB 0.151 69.045 68.868 0.042 0.000 1.016 335 T HN 0.403 nan 8.240 nan 0.000 0.544 336 T N 6.010 120.343 114.554 -0.368 0.000 2.800 336 T HA 0.118 4.468 4.350 -0.000 0.000 0.283 336 T C -2.017 172.005 174.700 -1.130 0.000 0.999 336 T CA -0.459 61.001 62.100 -1.067 0.000 1.176 336 T CB 0.599 68.701 68.868 -1.276 0.000 0.973 336 T HN 0.286 nan 8.240 nan 0.000 0.519 337 P HA 0.100 nan 4.420 nan 0.000 0.220 337 P C 0.302 177.412 177.300 -0.318 0.000 1.806 337 P CA -0.390 62.368 63.100 -0.570 0.000 0.976 337 P CB -0.311 31.128 31.700 -0.436 0.000 1.952 338 W N 2.293 123.515 121.300 -0.130 0.000 2.305 338 W HA -0.287 4.372 4.660 -0.000 0.000 0.308 338 W C 2.108 178.682 176.519 0.092 0.000 1.226 338 W CA 1.631 58.963 57.345 -0.022 0.000 1.253 338 W CB -1.537 27.898 29.460 -0.043 0.000 1.146 338 W HN 0.310 nan 8.180 nan 0.000 0.507 339 N N 1.506 120.353 118.700 0.246 0.000 2.443 339 N HA -0.178 4.561 4.740 -0.000 0.000 0.184 339 N C 1.433 177.003 175.510 0.099 0.000 1.037 339 N CA 1.845 54.985 53.050 0.150 0.000 0.896 339 N CB -1.000 37.508 38.487 0.036 0.000 0.959 339 N HN 0.429 nan 8.380 nan 0.000 0.442 340 I N -4.010 116.591 120.570 0.052 0.000 3.059 340 I HA 0.223 4.392 4.170 -0.000 0.000 0.270 340 I C -0.408 175.664 176.117 -0.075 0.000 1.238 340 I CA -0.145 61.120 61.300 -0.059 0.000 1.478 340 I CB -0.242 37.656 38.000 -0.171 0.000 1.097 340 I HN -0.163 nan 8.210 nan 0.000 0.455 341 F N 4.095 124.144 119.950 0.165 0.000 2.396 341 F HA 0.499 5.026 4.527 -0.000 0.000 0.343 341 F C -1.927 174.036 175.800 0.271 0.000 1.104 341 F CA -2.560 55.602 58.000 0.270 0.000 1.161 341 F CB 0.445 39.617 39.000 0.286 0.000 1.146 341 F HN -0.107 nan 8.300 nan 0.000 0.522 342 P HA 0.211 nan 4.420 nan 0.000 0.279 342 P C -0.804 176.744 177.300 0.413 0.000 1.252 342 P CA -0.293 63.019 63.100 0.354 0.000 0.811 342 P CB 1.783 33.638 31.700 0.257 0.000 1.035 343 V N 0.169 120.248 119.914 0.275 0.000 2.953 343 V HA 0.491 4.611 4.120 -0.000 0.000 0.304 343 V C 0.123 176.340 176.094 0.205 0.000 1.073 343 V CA -0.549 61.905 62.300 0.256 0.000 1.064 343 V CB 0.354 32.273 31.823 0.160 0.000 1.047 343 V HN 0.319 nan 8.190 nan 0.000 0.478 344 I N 2.503 123.183 120.570 0.183 0.000 2.436 344 I HA 0.473 4.643 4.170 -0.000 0.000 0.289 344 I C -0.155 175.976 176.117 0.023 0.000 1.010 344 I CA -0.194 61.150 61.300 0.075 0.000 1.098 344 I CB 2.056 40.073 38.000 0.028 0.000 1.266 344 I HN 0.702 nan 8.210 nan 0.000 0.434 345 S N 7.021 122.704 115.700 -0.029 0.000 2.478 345 S HA 0.637 5.107 4.470 -0.000 0.000 0.312 345 S C -0.477 174.038 174.600 -0.142 0.000 1.094 345 S CA -0.618 57.515 58.200 -0.110 0.000 1.081 345 S CB 1.361 64.484 63.200 -0.128 0.000 1.007 345 S HN 0.352 nan 8.310 nan 0.000 0.475 346 L N 3.726 124.795 121.223 -0.257 0.000 2.298 346 L HA 0.488 4.827 4.340 -0.000 0.000 0.284 346 L C -1.310 175.322 176.870 -0.397 0.000 1.013 346 L CA -0.798 53.876 54.840 -0.277 0.000 0.824 346 L CB 0.673 42.544 42.059 -0.312 0.000 1.221 346 L HN 0.605 nan 8.230 nan 0.000 0.418 347 Y N 3.945 123.995 120.300 -0.417 0.000 2.327 347 Y HA 0.486 5.035 4.550 -0.000 0.000 0.336 347 Y C 0.139 175.757 175.900 -0.471 0.000 1.035 347 Y CA -0.370 57.455 58.100 -0.457 0.000 1.165 347 Y CB 1.038 39.275 38.460 -0.373 0.000 1.181 347 Y HN 0.365 nan 8.280 nan 0.000 0.494 348 L N 4.199 125.062 121.223 -0.600 0.000 2.334 348 L HA 0.480 4.820 4.340 -0.000 0.000 0.273 348 L C 0.076 176.729 176.870 -0.362 0.000 1.013 348 L CA -1.084 53.415 54.840 -0.568 0.000 0.816 348 L CB 1.752 43.272 42.059 -0.899 0.000 1.278 348 L HN 0.615 nan 8.230 nan 0.000 0.431 349 M N 1.599 121.138 119.600 -0.102 0.000 2.260 349 M HA 0.178 4.658 4.480 -0.000 0.000 0.348 349 M C 0.476 176.884 176.300 0.180 0.000 1.342 349 M CA 0.365 55.694 55.300 0.049 0.000 1.040 349 M CB 0.617 33.265 32.600 0.081 0.000 1.810 349 M HN 0.721 nan 8.290 nan 0.000 0.453 350 G N 3.376 112.338 108.800 0.270 0.000 2.537 350 G HA2 0.248 4.208 3.960 -0.000 0.000 0.297 350 G HA3 0.248 4.208 3.960 -0.000 0.000 0.297 350 G C -0.060 175.014 174.900 0.290 0.000 1.310 350 G CA -0.461 44.898 45.100 0.433 0.000 1.027 350 G HN 0.897 nan 8.290 nan 0.000 0.505 351 E N -1.474 118.883 120.200 0.262 0.000 2.442 351 E HA 0.053 4.402 4.350 -0.000 0.000 0.195 351 E C 0.347 177.018 176.600 0.119 0.000 1.030 351 E CA -0.017 56.478 56.400 0.159 0.000 0.869 351 E CB 0.515 30.277 29.700 0.103 0.000 0.857 351 E HN 0.080 nan 8.360 nan 0.000 0.505 352 V N 2.225 122.224 119.914 0.141 0.000 2.509 352 V HA 0.050 4.170 4.120 -0.000 0.000 0.284 352 V C 0.475 176.633 176.094 0.107 0.000 1.047 352 V CA -0.462 61.903 62.300 0.108 0.000 0.952 352 V CB 1.515 33.404 31.823 0.111 0.000 0.988 352 V HN 0.080 nan 8.190 nan 0.000 0.469 353 T N 5.663 120.264 114.554 0.079 0.000 2.891 353 T HA -0.030 4.320 4.350 -0.000 0.000 0.296 353 T C 0.981 175.728 174.700 0.079 0.000 1.025 353 T CA 0.508 62.650 62.100 0.071 0.000 1.149 353 T CB -0.322 68.577 68.868 0.052 0.000 1.007 353 T HN 0.869 nan 8.240 nan 0.000 0.528 354 N N 0.879 119.627 118.700 0.079 0.000 2.741 354 N HA -0.174 4.565 4.740 -0.000 0.000 0.251 354 N C -0.119 175.455 175.510 0.106 0.000 1.112 354 N CA 0.972 54.070 53.050 0.080 0.000 0.750 354 N CB -0.741 37.784 38.487 0.063 0.000 1.119 354 N HN 0.840 nan 8.380 nan 0.000 0.561 355 Q N 0.457 120.338 119.800 0.135 0.000 2.365 355 Q HA 0.588 4.928 4.340 -0.000 0.000 0.269 355 Q C -0.613 175.519 176.000 0.221 0.000 1.061 355 Q CA -0.514 55.396 55.803 0.180 0.000 0.816 355 Q CB 1.590 30.445 28.738 0.195 0.000 1.325 355 Q HN 0.294 nan 8.270 nan 0.000 0.446 356 S N 2.144 117.997 115.700 0.255 0.000 2.704 356 S HA 0.870 5.339 4.470 -0.000 0.000 0.296 356 S C -0.862 173.926 174.600 0.314 0.000 1.138 356 S CA -0.727 57.619 58.200 0.243 0.000 0.875 356 S CB 1.173 64.479 63.200 0.176 0.000 1.151 356 S HN 0.598 nan 8.310 nan 0.000 0.500 357 F N -1.327 118.650 119.950 0.044 0.000 2.664 357 F HA 0.885 5.412 4.527 -0.000 0.000 0.317 357 F C -0.688 174.923 175.800 -0.314 0.000 1.108 357 F CA -1.337 56.530 58.000 -0.221 0.000 0.957 357 F CB 1.394 40.005 39.000 -0.649 0.000 1.365 357 F HN 0.935 nan 8.300 nan 0.000 0.475 358 R N 1.941 122.197 120.500 -0.406 0.000 2.750 358 R HA 0.835 5.174 4.340 -0.000 0.000 0.281 358 R C -1.484 174.527 176.300 -0.480 0.000 0.972 358 R CA -0.952 54.667 56.100 -0.801 0.000 0.912 358 R CB 2.474 31.931 30.300 -1.406 0.000 1.187 358 R HN 0.985 nan 8.270 nan 0.000 0.464 359 I N -0.719 119.520 120.570 -0.552 0.000 2.404 359 I HA 0.522 4.692 4.170 -0.000 0.000 0.293 359 I C -1.054 174.922 176.117 -0.234 0.000 0.992 359 I CA -0.716 60.309 61.300 -0.459 0.000 1.149 359 I CB 2.481 39.910 38.000 -0.951 0.000 1.315 359 I HN 0.514 nan 8.210 nan 0.000 0.446 360 T N 7.174 121.736 114.554 0.014 0.000 2.792 360 T HA 0.605 4.955 4.350 -0.000 0.000 0.280 360 T C -0.129 174.690 174.700 0.199 0.000 0.990 360 T CA -0.315 61.823 62.100 0.063 0.000 0.960 360 T CB 1.389 70.266 68.868 0.016 0.000 0.939 360 T HN 0.424 nan 8.240 nan 0.000 0.439 361 I N 3.532 124.208 120.570 0.176 0.000 2.460 361 I HA 0.471 4.641 4.170 -0.000 0.000 0.298 361 I C -0.226 176.003 176.117 0.186 0.000 0.989 361 I CA -0.965 60.448 61.300 0.189 0.000 1.173 361 I CB 1.403 39.546 38.000 0.238 0.000 1.338 361 I HN 0.326 nan 8.210 nan 0.000 0.456 362 L N 6.422 127.707 121.223 0.102 0.000 2.358 362 L HA 0.432 4.772 4.340 -0.000 0.000 0.268 362 L C -1.404 175.371 176.870 -0.158 0.000 1.032 362 L CA -1.568 53.297 54.840 0.043 0.000 0.805 362 L CB 1.307 43.343 42.059 -0.039 0.000 1.253 362 L HN 0.378 nan 8.230 nan 0.000 0.452 363 P HA -0.158 nan 4.420 nan 0.000 0.222 363 P C 0.704 177.705 177.300 -0.500 0.000 1.147 363 P CA 1.059 63.596 63.100 -0.937 0.000 0.790 363 P CB 0.341 31.795 31.700 -0.409 0.000 0.780 364 Q N -0.357 119.162 119.800 -0.467 0.000 2.439 364 Q HA -0.136 4.204 4.340 -0.000 0.000 0.211 364 Q C 2.056 177.920 176.000 -0.227 0.000 0.978 364 Q CA 1.426 56.898 55.803 -0.551 0.000 0.897 364 Q CB -0.551 27.755 28.738 -0.720 0.000 0.956 364 Q HN 0.342 nan 8.270 nan 0.000 0.483 365 Q N -1.749 117.950 119.800 -0.169 0.000 2.287 365 Q HA 0.010 4.350 4.340 -0.000 0.000 0.201 365 Q C 1.285 177.306 176.000 0.035 0.000 0.946 365 Q CA 0.926 56.708 55.803 -0.034 0.000 0.868 365 Q CB -0.145 28.608 28.738 0.024 0.000 0.967 365 Q HN 0.687 nan 8.270 nan 0.000 0.516 366 Y N -1.178 119.139 120.300 0.029 0.000 2.529 366 Y HA 0.388 4.938 4.550 -0.000 0.000 0.290 366 Y C -0.151 175.752 175.900 0.004 0.000 1.177 366 Y CA -0.257 57.840 58.100 -0.005 0.000 1.305 366 Y CB -0.120 38.328 38.460 -0.021 0.000 1.047 366 Y HN -0.166 nan 8.280 nan 0.000 0.522 367 L N 3.065 124.264 121.223 -0.039 0.000 2.276 367 L HA 0.440 4.780 4.340 -0.000 0.000 0.286 367 L C 0.008 177.015 176.870 0.229 0.000 1.024 367 L CA -0.689 54.196 54.840 0.075 0.000 0.826 367 L CB 1.403 43.354 42.059 -0.179 0.000 1.211 367 L HN 0.097 nan 8.230 nan 0.000 0.422 368 R N 5.105 125.759 120.500 0.257 0.000 2.221 368 R HA 0.361 4.700 4.340 -0.000 0.000 0.327 368 R C -2.463 174.004 176.300 0.278 0.000 1.033 368 R CA -1.547 54.692 56.100 0.231 0.000 0.887 368 R CB 1.104 31.481 30.300 0.127 0.000 1.057 368 R HN 0.229 nan 8.270 nan 0.000 0.455 369 P HA -0.070 nan 4.420 nan 0.000 0.263 369 P C -1.172 176.113 177.300 -0.025 0.000 1.195 369 P CA 0.038 63.154 63.100 0.026 0.000 0.762 369 P CB 0.875 32.612 31.700 0.062 0.000 0.799 370 V N 0.454 120.309 119.914 -0.099 0.000 3.007 370 V HA 0.627 4.747 4.120 -0.000 0.000 0.311 370 V C -0.525 175.525 176.094 -0.074 0.000 1.120 370 V CA -1.366 60.903 62.300 -0.053 0.000 0.980 370 V CB 2.264 34.077 31.823 -0.016 0.000 1.033 370 V HN 0.191 nan 8.190 nan 0.000 0.429 371 E N 1.922 122.098 120.200 -0.042 0.000 2.289 371 E HA 0.304 4.654 4.350 -0.000 0.000 0.278 371 E C -0.420 176.157 176.600 -0.038 0.000 1.032 371 E CA 0.075 56.453 56.400 -0.036 0.000 0.854 371 E CB 1.097 30.785 29.700 -0.020 0.000 1.046 371 E HN 0.929 nan 8.360 nan 0.000 0.409 372 D N 2.637 123.012 120.400 -0.042 0.000 2.455 372 D HA -0.055 4.585 4.640 -0.000 0.000 0.241 372 D C 0.675 176.959 176.300 -0.027 0.000 1.138 372 D CA -0.029 53.947 54.000 -0.039 0.000 0.877 372 D CB 1.005 41.781 40.800 -0.041 0.000 1.187 372 D HN 0.292 nan 8.370 nan 0.000 0.451 373 V N 3.128 123.028 119.914 -0.024 0.000 3.099 373 V HA -0.156 3.964 4.120 -0.000 0.000 0.269 373 V C 1.700 177.784 176.094 -0.017 0.000 1.150 373 V CA 1.960 64.249 62.300 -0.018 0.000 1.165 373 V CB -1.068 30.746 31.823 -0.014 0.000 0.756 373 V HN 0.684 nan 8.190 nan 0.000 0.527 374 A N -1.963 120.846 122.820 -0.019 0.000 2.431 374 A HA 0.280 4.600 4.320 -0.000 0.000 0.239 374 A C 1.372 178.947 177.584 -0.015 0.000 1.230 374 A CA 0.824 52.851 52.037 -0.016 0.000 0.928 374 A CB 0.179 19.169 19.000 -0.017 0.000 1.006 374 A HN 0.431 nan 8.150 nan 0.000 0.520 375 T N 0.739 115.282 114.554 -0.017 0.000 6.387 375 T HA -0.249 4.101 4.350 -0.000 0.000 0.290 375 T C 0.967 175.658 174.700 -0.014 0.000 1.901 375 T CA 1.051 63.142 62.100 -0.015 0.000 3.035 375 T CB -2.551 66.310 68.868 -0.013 0.000 1.917 375 T HN 1.386 nan 8.240 nan 0.000 1.121 376 S N 0.802 116.493 115.700 -0.015 0.000 2.775 376 S HA 0.036 4.506 4.470 -0.000 0.000 0.250 376 S C 1.081 175.675 174.600 -0.010 0.000 1.391 376 S CA 0.194 58.387 58.200 -0.012 0.000 0.972 376 S CB 0.347 63.539 63.200 -0.013 0.000 0.963 376 S HN 0.594 nan 8.310 nan 0.000 0.570 377 Q N 0.056 119.853 119.800 -0.005 0.000 2.282 377 Q HA 0.194 4.534 4.340 -0.000 0.000 0.206 377 Q C -0.690 175.317 176.000 0.011 0.000 0.878 377 Q CA -0.226 55.577 55.803 -0.001 0.000 0.944 377 Q CB 0.053 28.791 28.738 0.000 0.000 1.100 377 Q HN 0.583 nan 8.270 nan 0.000 0.509 378 D N 1.626 122.032 120.400 0.009 0.000 2.368 378 D HA 0.039 4.679 4.640 -0.000 0.000 0.240 378 D C -0.425 175.887 176.300 0.021 0.000 1.169 378 D CA 0.408 54.425 54.000 0.028 0.000 0.906 378 D CB 0.624 41.430 40.800 0.010 0.000 1.187 378 D HN -0.067 nan 8.370 nan 0.000 0.435 379 D N 0.625 121.069 120.400 0.073 0.000 2.317 379 D HA 0.255 4.894 4.640 -0.000 0.000 0.234 379 D C -0.409 175.861 176.300 -0.050 0.000 1.112 379 D CA -0.182 53.834 54.000 0.026 0.000 0.840 379 D CB 0.627 41.538 40.800 0.185 0.000 1.078 379 D HN 0.172 nan 8.370 nan 0.000 0.486 380 c N 2.584 120.977 118.600 -0.344 0.000 2.614 380 c HA 0.705 5.275 4.570 -0.000 0.000 0.320 380 c C -0.686 173.027 174.090 -0.630 0.000 1.200 380 c CA -0.750 55.400 56.329 -0.297 0.000 1.700 380 c CB 0.398 42.816 42.510 -0.153 0.000 2.275 380 c HN 0.557 nan 8.230 nan 0.000 0.492 381 Y N -0.333 120.019 120.300 0.086 0.000 2.609 381 Y HA 0.533 5.083 4.550 -0.000 0.000 0.336 381 Y C -0.148 175.843 175.900 0.151 0.000 1.129 381 Y CA -0.980 57.197 58.100 0.129 0.000 1.040 381 Y CB 1.265 39.827 38.460 0.170 0.000 1.310 381 Y HN 0.455 nan 8.280 nan 0.000 0.460 382 K N 1.072 121.653 120.400 0.303 0.000 2.203 382 K HA 0.417 4.737 4.320 -0.000 0.000 0.251 382 K C -1.485 175.232 176.600 0.195 0.000 0.944 382 K CA -0.945 55.474 56.287 0.219 0.000 0.829 382 K CB 1.885 34.452 32.500 0.112 0.000 1.125 382 K HN 0.521 nan 8.250 nan 0.000 0.430 383 F N 2.028 121.830 119.950 -0.246 0.000 2.494 383 F HA 0.171 4.698 4.527 -0.000 0.000 0.369 383 F C 0.429 176.179 175.800 -0.083 0.000 1.098 383 F CA -0.561 57.231 58.000 -0.347 0.000 1.154 383 F CB 0.422 38.810 39.000 -1.020 0.000 1.103 383 F HN 0.619 nan 8.300 nan 0.000 0.549 384 A N 8.039 130.714 122.820 -0.242 0.000 2.640 384 A HA 0.398 4.718 4.320 -0.000 0.000 0.282 384 A C 0.052 177.445 177.584 -0.319 0.000 1.357 384 A CA -0.211 51.711 52.037 -0.192 0.000 0.946 384 A CB -1.154 17.830 19.000 -0.026 0.000 1.065 384 A HN 0.632 nan 8.150 nan 0.000 0.541 385 I N 1.069 121.230 120.570 -0.682 0.000 2.436 385 I HA 0.402 4.572 4.170 -0.000 0.000 0.289 385 I C -0.063 175.991 176.117 -0.105 0.000 1.010 385 I CA -0.364 60.668 61.300 -0.447 0.000 1.098 385 I CB 2.286 39.904 38.000 -0.638 0.000 1.266 385 I HN 0.311 nan 8.210 nan 0.000 0.434 386 S N 4.293 119.969 115.700 -0.040 0.000 2.651 386 S HA 0.453 4.923 4.470 -0.000 0.000 0.279 386 S C -0.941 173.327 174.600 -0.554 0.000 1.148 386 S CA -0.914 57.133 58.200 -0.256 0.000 0.837 386 S CB 2.024 65.115 63.200 -0.181 0.000 1.138 386 S HN 0.646 nan 8.310 nan 0.000 0.478 387 Q N 0.557 119.751 119.800 -1.010 0.000 2.327 387 Q HA 0.536 4.876 4.340 -0.000 0.000 0.254 387 Q C -0.654 175.166 176.000 -0.301 0.000 0.952 387 Q CA -0.188 55.168 55.803 -0.745 0.000 0.884 387 Q CB 0.974 29.242 28.738 -0.784 0.000 1.224 387 Q HN 0.744 nan 8.270 nan 0.000 0.422 388 S N 0.952 116.551 115.700 -0.169 0.000 2.542 388 S HA 0.417 4.887 4.470 -0.000 0.000 0.293 388 S C -0.089 174.457 174.600 -0.091 0.000 1.089 388 S CA -0.236 57.896 58.200 -0.113 0.000 0.961 388 S CB 1.537 64.680 63.200 -0.096 0.000 1.062 388 S HN 0.716 nan 8.310 nan 0.000 0.483 389 S N 0.895 116.539 115.700 -0.094 0.000 2.603 389 S HA 0.136 4.606 4.470 -0.000 0.000 0.232 389 S C 0.712 175.222 174.600 -0.150 0.000 1.016 389 S CA 0.363 58.506 58.200 -0.095 0.000 0.976 389 S CB -0.065 63.101 63.200 -0.056 0.000 0.921 389 S HN 0.855 nan 8.310 nan 0.000 0.516 390 T N -1.750 112.709 114.554 -0.157 0.000 3.288 390 T HA 0.625 4.975 4.350 -0.000 0.000 0.293 390 T C 0.853 175.419 174.700 -0.223 0.000 1.008 390 T CA 0.085 62.074 62.100 -0.185 0.000 0.929 390 T CB 0.063 68.845 68.868 -0.142 0.000 1.152 390 T HN 1.277 nan 8.240 nan 0.000 0.517 391 G N 1.117 109.780 108.800 -0.228 0.000 2.631 391 G HA2 -0.033 3.926 3.960 -0.000 0.000 0.504 391 G HA3 -0.033 3.926 3.960 -0.000 0.000 0.504 391 G C -0.467 174.367 174.900 -0.111 0.000 1.306 391 G CA -0.656 44.333 45.100 -0.184 0.000 0.897 391 G HN 0.479 nan 8.290 nan 0.000 0.520 392 T N 0.137 114.653 114.554 -0.062 0.000 2.901 392 T HA 0.475 4.825 4.350 -0.000 0.000 0.301 392 T C 0.391 175.056 174.700 -0.058 0.000 1.012 392 T CA 0.180 62.261 62.100 -0.033 0.000 1.135 392 T CB 1.281 70.153 68.868 0.005 0.000 0.936 392 T HN 1.123 nan 8.240 nan 0.000 0.539 393 V N 5.317 125.205 119.914 -0.044 0.000 2.376 393 V HA 0.309 4.428 4.120 -0.000 0.000 0.287 393 V C 0.052 176.149 176.094 0.005 0.000 1.015 393 V CA -0.681 61.598 62.300 -0.035 0.000 0.834 393 V CB 1.294 33.089 31.823 -0.047 0.000 1.001 393 V HN 0.900 nan 8.190 nan 0.000 0.428 394 M N 4.653 124.275 119.600 0.036 0.000 2.497 394 M HA 0.364 4.844 4.480 -0.000 0.000 0.336 394 M C 1.001 177.359 176.300 0.097 0.000 1.378 394 M CA 0.114 55.455 55.300 0.067 0.000 1.375 394 M CB 0.509 33.163 32.600 0.090 0.000 1.337 394 M HN 0.778 nan 8.290 nan 0.000 0.461 395 G N 1.081 109.928 108.800 0.078 0.000 2.535 395 G HA2 0.445 4.404 3.960 -0.000 0.000 0.282 395 G HA3 0.445 4.404 3.960 -0.000 0.000 0.282 395 G C 0.881 175.849 174.900 0.114 0.000 1.350 395 G CA -0.029 45.122 45.100 0.086 0.000 1.039 395 G HN 0.733 nan 8.290 nan 0.000 0.509 396 A N -1.111 121.780 122.820 0.118 0.000 1.940 396 A HA -0.040 4.279 4.320 -0.000 0.000 0.219 396 A C 2.558 180.225 177.584 0.137 0.000 1.176 396 A CA 2.823 54.948 52.037 0.146 0.000 0.631 396 A CB -0.899 18.229 19.000 0.213 0.000 0.814 396 A HN 1.340 nan 8.150 nan 0.000 0.446 397 V N -2.329 117.656 119.914 0.119 0.000 2.626 397 V HA -0.147 3.973 4.120 -0.000 0.000 0.252 397 V C 2.000 178.164 176.094 0.117 0.000 1.067 397 V CA 1.566 63.931 62.300 0.108 0.000 1.081 397 V CB -0.814 31.064 31.823 0.092 0.000 0.686 397 V HN 0.408 nan 8.190 nan 0.000 0.468 398 I N -0.083 120.574 120.570 0.145 0.000 2.400 398 I HA -0.024 4.146 4.170 -0.000 0.000 0.248 398 I C 2.650 178.943 176.117 0.293 0.000 1.109 398 I CA 1.623 63.051 61.300 0.213 0.000 1.425 398 I CB -0.965 37.151 38.000 0.195 0.000 1.094 398 I HN 0.314 nan 8.210 nan 0.000 0.425 399 M N 0.320 120.063 119.600 0.238 0.000 2.267 399 M HA -0.191 4.289 4.480 -0.000 0.000 0.263 399 M C 1.847 178.226 176.300 0.131 0.000 1.063 399 M CA 1.467 56.911 55.300 0.239 0.000 1.090 399 M CB -0.520 32.174 32.600 0.157 0.000 1.392 399 M HN 0.222 nan 8.290 nan 0.000 0.422 400 E N 0.039 120.273 120.200 0.056 0.000 2.333 400 E HA -0.114 4.236 4.350 -0.000 0.000 0.198 400 E C 1.966 178.504 176.600 -0.103 0.000 1.007 400 E CA 0.851 57.238 56.400 -0.021 0.000 0.845 400 E CB -0.204 29.502 29.700 0.010 0.000 0.766 400 E HN 0.637 nan 8.360 nan 0.000 0.507 401 G N -0.170 108.471 108.800 -0.265 0.000 2.880 401 G HA2 0.081 4.041 3.960 -0.000 0.000 0.209 401 G HA3 0.081 4.041 3.960 -0.000 0.000 0.209 401 G C 0.141 174.335 174.900 -1.177 0.000 1.157 401 G CA -0.060 44.586 45.100 -0.756 0.000 0.779 401 G HN -0.005 nan 8.290 nan 0.000 0.539 402 F N -2.254 117.732 119.950 0.060 0.000 2.613 402 F HA 0.480 5.007 4.527 -0.000 0.000 0.314 402 F C -0.946 174.920 175.800 0.109 0.000 1.075 402 F CA -1.740 56.312 58.000 0.086 0.000 0.945 402 F CB 1.493 40.593 39.000 0.167 0.000 1.310 402 F HN -0.106 nan 8.300 nan 0.000 0.467 403 Y N 2.219 122.590 120.300 0.119 0.000 2.350 403 Y HA 0.644 5.194 4.550 -0.000 0.000 0.340 403 Y C -0.978 174.823 175.900 -0.165 0.000 1.006 403 Y CA -1.489 56.600 58.100 -0.019 0.000 1.166 403 Y CB 0.777 39.225 38.460 -0.020 0.000 1.168 403 Y HN 0.293 nan 8.280 nan 0.000 0.502 404 V N 7.432 127.102 119.914 -0.407 0.000 2.384 404 V HA 0.359 4.479 4.120 -0.000 0.000 0.287 404 V C -0.643 174.924 176.094 -0.879 0.000 1.020 404 V CA -1.028 60.818 62.300 -0.757 0.000 0.850 404 V CB 1.345 32.784 31.823 -0.639 0.000 0.987 404 V HN 0.550 nan 8.190 nan 0.000 0.436 405 V N 5.615 124.920 119.914 -1.014 0.000 2.350 405 V HA 0.406 4.525 4.120 -0.000 0.000 0.276 405 V C -0.372 175.228 176.094 -0.823 0.000 1.028 405 V CA -0.280 61.548 62.300 -0.786 0.000 0.860 405 V CB 0.903 32.365 31.823 -0.603 0.000 0.990 405 V HN 0.713 nan 8.190 nan 0.000 0.453 406 F N 2.939 122.378 119.950 -0.852 0.000 2.451 406 F HA 0.275 4.802 4.527 -0.000 0.000 0.356 406 F C 0.795 176.223 175.800 -0.619 0.000 1.178 406 F CA -0.424 57.007 58.000 -0.948 0.000 1.210 406 F CB 0.454 38.350 39.000 -1.839 0.000 1.504 406 F HN 0.431 nan 8.300 nan 0.000 0.598 407 D N 3.139 123.411 120.400 -0.212 0.000 2.517 407 D HA 0.107 4.747 4.640 -0.000 0.000 0.220 407 D C 1.412 177.728 176.300 0.027 0.000 1.158 407 D CA 0.063 54.014 54.000 -0.080 0.000 0.992 407 D CB 0.268 41.033 40.800 -0.058 0.000 1.058 407 D HN 0.437 nan 8.370 nan 0.000 0.516 408 R N 1.705 122.251 120.500 0.077 0.000 2.091 408 R HA -0.133 4.207 4.340 -0.000 0.000 0.238 408 R C 2.049 178.457 176.300 0.180 0.000 1.136 408 R CA 1.485 57.724 56.100 0.230 0.000 0.959 408 R CB -0.094 30.360 30.300 0.258 0.000 0.856 408 R HN 0.380 nan 8.270 nan 0.000 0.437 409 A N 1.161 124.055 122.820 0.123 0.000 1.940 409 A HA -0.153 4.167 4.320 -0.000 0.000 0.219 409 A C 1.753 179.366 177.584 0.049 0.000 1.176 409 A CA 1.291 53.382 52.037 0.090 0.000 0.631 409 A CB -0.185 18.858 19.000 0.072 0.000 0.814 409 A HN 0.240 nan 8.150 nan 0.000 0.446 410 R N -1.559 118.951 120.500 0.017 0.000 2.468 410 R HA 0.201 4.541 4.340 -0.000 0.000 0.280 410 R C 0.023 176.324 176.300 0.002 0.000 0.963 410 R CA 0.213 56.300 56.100 -0.023 0.000 1.083 410 R CB 0.105 30.341 30.300 -0.106 0.000 1.200 410 R HN 0.481 nan 8.270 nan 0.000 0.541 411 K N 2.137 122.573 120.400 0.060 0.000 3.278 411 K HA -0.239 4.081 4.320 -0.000 0.000 0.270 411 K C -1.094 175.563 176.600 0.096 0.000 0.955 411 K CA 0.843 57.188 56.287 0.096 0.000 0.723 411 K CB -0.667 31.869 32.500 0.060 0.000 1.382 411 K HN 0.459 nan 8.250 nan 0.000 0.461 412 R N -0.023 120.531 120.500 0.091 0.000 2.710 412 R HA 0.622 4.961 4.340 -0.000 0.000 0.270 412 R C -0.890 175.464 176.300 0.090 0.000 1.021 412 R CA -1.168 55.000 56.100 0.113 0.000 0.889 412 R CB 1.112 31.454 30.300 0.071 0.000 1.243 412 R HN 0.080 nan 8.270 nan 0.000 0.464 413 I N 1.200 121.823 120.570 0.088 0.000 2.436 413 I HA 0.452 4.622 4.170 -0.000 0.000 0.289 413 I C 0.093 176.075 176.117 -0.226 0.000 1.010 413 I CA -0.949 60.221 61.300 -0.217 0.000 1.098 413 I CB 2.246 40.039 38.000 -0.345 0.000 1.266 413 I HN 0.872 nan 8.210 nan 0.000 0.434 414 G N 5.302 113.732 108.800 -0.617 0.000 2.389 414 G HA2 0.719 4.679 3.960 -0.000 0.000 0.328 414 G HA3 0.719 4.679 3.960 -0.000 0.000 0.328 414 G C -1.288 173.040 174.900 -0.954 0.000 1.133 414 G CA -0.222 44.247 45.100 -1.051 0.000 0.891 414 G HN 0.336 nan 8.290 nan 0.000 0.485 415 F N 0.463 120.061 119.950 -0.587 0.000 2.529 415 F HA 0.728 5.255 4.527 -0.000 0.000 0.320 415 F C 0.384 176.019 175.800 -0.275 0.000 1.118 415 F CA -0.641 57.138 58.000 -0.368 0.000 0.915 415 F CB 2.704 41.520 39.000 -0.307 0.000 1.161 415 F HN 0.710 nan 8.300 nan 0.000 0.445 416 A N 1.587 124.442 122.820 0.057 0.000 2.539 416 A HA 0.750 5.070 4.320 -0.000 0.000 0.296 416 A C -1.307 176.484 177.584 0.345 0.000 1.073 416 A CA -0.871 51.242 52.037 0.127 0.000 0.700 416 A CB 1.168 20.095 19.000 -0.122 0.000 1.296 416 A HN 0.471 nan 8.150 nan 0.000 0.405 417 V N 1.763 121.856 119.914 0.299 0.000 2.557 417 V HA 0.161 4.281 4.120 -0.000 0.000 0.301 417 V C 1.233 177.415 176.094 0.147 0.000 1.026 417 V CA 0.541 62.931 62.300 0.150 0.000 1.137 417 V CB 1.004 32.853 31.823 0.044 0.000 0.917 417 V HN 0.921 nan 8.190 nan 0.000 0.484 418 S N 4.164 119.882 115.700 0.031 0.000 2.549 418 S HA 0.359 4.829 4.470 -0.000 0.000 0.279 418 S C 1.284 175.986 174.600 0.169 0.000 1.321 418 S CA -0.168 58.100 58.200 0.113 0.000 1.054 418 S CB 1.169 64.398 63.200 0.049 0.000 0.899 418 S HN 1.008 nan 8.310 nan 0.000 0.497 419 A N 3.319 126.193 122.820 0.091 0.000 2.216 419 A HA -0.008 4.312 4.320 -0.000 0.000 0.214 419 A C 1.727 179.333 177.584 0.036 0.000 1.160 419 A CA 1.100 53.169 52.037 0.053 0.000 0.725 419 A CB -1.062 17.928 19.000 -0.017 0.000 0.784 419 A HN 1.225 nan 8.150 nan 0.000 0.472 420 c N -0.973 117.651 118.600 0.040 0.000 2.994 420 c HA 0.386 4.956 4.570 -0.000 0.000 0.284 420 c C 0.718 174.808 174.090 0.000 0.000 1.404 420 c CA -0.409 55.917 56.329 -0.004 0.000 1.775 420 c CB -1.856 40.640 42.510 -0.024 0.000 2.458 420 c HN 0.654 nan 8.230 nan 0.000 0.593 421 H N 0.457 119.495 119.070 -0.053 0.000 2.707 421 H HA 0.527 5.082 4.556 -0.000 0.000 0.359 421 H C -0.666 174.643 175.328 -0.031 0.000 1.113 421 H CA -0.167 55.831 56.048 -0.085 0.000 1.422 421 H CB 0.826 30.488 29.762 -0.167 0.000 1.443 421 H HN 0.161 nan 8.280 nan 0.000 0.591 422 V N 5.823 125.658 119.914 -0.133 0.000 2.530 422 V HA 0.181 4.301 4.120 -0.000 0.000 0.282 422 V C 0.699 176.633 176.094 -0.266 0.000 1.048 422 V CA -0.024 62.118 62.300 -0.263 0.000 0.997 422 V CB 0.337 32.031 31.823 -0.214 0.000 0.987 422 V HN 1.057 nan 8.190 nan 0.000 0.477 423 H N 2.640 121.473 119.070 -0.395 0.000 3.110 423 H HA 0.691 5.247 4.556 -0.000 0.000 0.277 423 H C -1.463 173.657 175.328 -0.347 0.000 1.571 423 H CA -0.763 55.077 56.048 -0.346 0.000 1.206 423 H CB 1.644 31.253 29.762 -0.256 0.000 1.852 423 H HN 0.628 nan 8.280 nan 0.000 0.629 424 D N -1.252 119.083 120.400 -0.109 0.000 2.758 424 D HA 0.088 4.728 4.640 -0.000 0.000 0.279 424 D C 0.929 177.216 176.300 -0.022 0.000 1.111 424 D CA -0.565 53.345 54.000 -0.151 0.000 1.109 424 D CB 0.879 41.611 40.800 -0.114 0.000 1.428 424 D HN 0.564 nan 8.370 nan 0.000 0.586 425 E N -0.221 119.829 120.200 -0.251 0.000 2.427 425 E HA -0.048 4.302 4.350 -0.000 0.000 0.196 425 E C 0.889 177.218 176.600 -0.452 0.000 1.028 425 E CA 0.771 56.935 56.400 -0.393 0.000 0.864 425 E CB -0.522 28.828 29.700 -0.582 0.000 0.813 425 E HN 0.582 nan 8.360 nan 0.000 0.514 426 F N 0.644 120.630 119.950 0.059 0.000 2.622 426 F HA 0.335 4.862 4.527 -0.000 0.000 0.288 426 F C 1.268 177.095 175.800 0.045 0.000 1.120 426 F CA -0.218 57.812 58.000 0.050 0.000 1.423 426 F CB 0.519 39.552 39.000 0.054 0.000 1.127 426 F HN -0.224 nan 8.300 nan 0.000 0.588 427 R N -0.732 119.885 120.500 0.195 0.000 2.771 427 R HA 0.582 4.922 4.340 -0.000 0.000 0.274 427 R C -0.983 175.359 176.300 0.070 0.000 0.987 427 R CA -0.610 55.566 56.100 0.126 0.000 0.908 427 R CB 2.238 32.620 30.300 0.136 0.000 1.213 427 R HN -0.192 nan 8.270 nan 0.000 0.468 428 T N -0.091 114.485 114.554 0.037 0.000 2.903 428 T HA 0.643 4.993 4.350 -0.000 0.000 0.299 428 T C -0.816 173.904 174.700 0.033 0.000 1.093 428 T CA -0.421 61.700 62.100 0.035 0.000 1.002 428 T CB 1.579 70.392 68.868 -0.091 0.000 1.127 428 T HN 0.675 nan 8.240 nan 0.000 0.488 429 A N 1.806 124.595 122.820 -0.052 0.000 2.406 429 A HA 0.771 5.090 4.320 -0.000 0.000 0.243 429 A C 0.394 177.898 177.584 -0.133 0.000 1.082 429 A CA 0.159 52.053 52.037 -0.239 0.000 0.786 429 A CB -0.322 18.223 19.000 -0.759 0.000 1.029 429 A HN 1.493 nan 8.150 nan 0.000 0.495 430 A N -0.108 122.735 122.820 0.038 0.000 2.587 430 A HA 0.657 4.977 4.320 -0.000 0.000 0.293 430 A C -1.297 176.371 177.584 0.139 0.000 1.087 430 A CA -0.409 51.671 52.037 0.072 0.000 0.692 430 A CB 1.515 20.531 19.000 0.028 0.000 1.291 430 A HN 1.415 nan 8.150 nan 0.000 0.407 431 V N 1.670 121.638 119.914 0.090 0.000 2.488 431 V HA 0.528 4.648 4.120 -0.000 0.000 0.293 431 V C -0.645 175.393 176.094 -0.093 0.000 1.027 431 V CA -0.294 62.015 62.300 0.015 0.000 0.862 431 V CB 1.235 33.129 31.823 0.118 0.000 1.008 431 V HN 0.943 nan 8.190 nan 0.000 0.428 432 E N 2.482 122.523 120.200 -0.265 0.000 2.340 432 E HA 0.844 5.193 4.350 -0.000 0.000 0.273 432 E C -0.119 176.068 176.600 -0.690 0.000 0.891 432 E CA -0.727 55.471 56.400 -0.337 0.000 0.757 432 E CB 3.019 32.664 29.700 -0.091 0.000 1.231 432 E HN 0.863 nan 8.360 nan 0.000 0.439 433 G N 1.709 109.949 108.800 -0.932 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 -2.981 171.563 174.900 -0.593 0.000 1.397 433 G CA -0.740 43.621 45.100 -1.232 0.000 0.790 433 G HN 0.376 nan 8.290 nan 0.000 0.486 434 P HA 0.790 nan 4.420 nan 0.000 0.285 434 P C -1.643 175.282 177.300 -0.626 0.000 1.285 434 P CA -0.664 62.214 63.100 -0.369 0.000 0.854 434 P CB 1.859 33.631 31.700 0.121 0.000 1.180 435 F N -1.077 118.898 119.950 0.040 0.000 2.540 435 F HA 0.283 4.810 4.527 -0.000 0.000 0.317 435 F C 0.209 176.049 175.800 0.066 0.000 1.104 435 F CA -1.144 56.894 58.000 0.064 0.000 0.913 435 F CB 1.988 41.057 39.000 0.115 0.000 1.170 435 F HN -0.081 nan 8.300 nan 0.000 0.450 436 V N 2.397 122.438 119.914 0.213 0.000 2.439 436 V HA 0.284 4.404 4.120 -0.000 0.000 0.271 436 V C -0.127 176.039 176.094 0.121 0.000 1.040 436 V CA 0.214 62.596 62.300 0.137 0.000 1.002 436 V CB 0.493 32.372 31.823 0.093 0.000 1.000 436 V HN 0.817 nan 8.190 nan 0.000 0.477 437 T N 6.804 121.419 114.554 0.102 0.000 2.881 437 T HA 0.557 4.907 4.350 -0.000 0.000 0.291 437 T C -0.390 174.339 174.700 0.048 0.000 0.990 437 T CA -0.438 61.698 62.100 0.060 0.000 0.976 437 T CB 1.089 69.992 68.868 0.058 0.000 0.970 437 T HN 0.323 nan 8.240 nan 0.000 0.438 438 L N 2.446 123.686 121.223 0.027 0.000 2.379 438 L HA 0.425 4.765 4.340 -0.000 0.000 0.269 438 L C 0.283 177.164 176.870 0.019 0.000 1.084 438 L CA -0.693 54.162 54.840 0.025 0.000 0.802 438 L CB 0.503 42.572 42.059 0.017 0.000 1.175 438 L HN 0.682 nan 8.230 nan 0.000 0.448 439 D N 1.564 121.977 120.400 0.022 0.000 2.811 439 D HA -0.230 4.410 4.640 -0.000 0.000 0.231 439 D C 1.136 177.450 176.300 0.024 0.000 1.157 439 D CA 0.855 54.866 54.000 0.019 0.000 0.716 439 D CB -0.613 40.192 40.800 0.009 0.000 1.077 439 D HN 0.605 nan 8.370 nan 0.000 0.428 440 M N -0.421 119.199 119.600 0.034 0.000 2.435 440 M HA -0.151 4.329 4.480 -0.000 0.000 0.262 440 M C 1.862 178.189 176.300 0.046 0.000 1.065 440 M CA 1.332 56.657 55.300 0.041 0.000 1.076 440 M CB -0.147 32.484 32.600 0.052 0.000 1.403 440 M HN 0.083 nan 8.290 nan 0.000 0.454 441 E N 0.346 120.570 120.200 0.041 0.000 2.285 441 E HA -0.127 4.223 4.350 -0.000 0.000 0.194 441 E C 1.058 177.681 176.600 0.038 0.000 0.997 441 E CA 0.554 56.979 56.400 0.041 0.000 0.845 441 E CB -0.012 29.707 29.700 0.032 0.000 0.782 441 E HN 0.514 nan 8.360 nan 0.000 0.491 442 D N 0.130 120.548 120.400 0.029 0.000 2.363 442 D HA -0.059 4.580 4.640 -0.000 0.000 0.220 442 D C 1.377 177.699 176.300 0.037 0.000 0.994 442 D CA 0.471 54.486 54.000 0.024 0.000 0.890 442 D CB 0.041 40.846 40.800 0.010 0.000 0.906 442 D HN 0.241 nan 8.370 nan 0.000 0.530 443 c N 0.838 119.467 118.600 0.049 0.000 2.514 443 c HA 0.178 4.748 4.570 -0.000 0.000 0.271 443 c C 1.651 175.806 174.090 0.108 0.000 1.399 443 c CA -0.385 55.983 56.329 0.066 0.000 1.765 443 c CB -0.866 41.688 42.510 0.074 0.000 1.893 443 c HN 0.197 nan 8.230 nan 0.000 0.531 444 G N -0.843 108.022 108.800 0.107 0.000 2.432 444 G HA2 0.389 4.349 3.960 -0.000 0.000 0.257 444 G HA3 0.389 4.349 3.960 -0.000 0.000 0.257 444 G C -0.991 174.016 174.900 0.178 0.000 1.238 444 G CA 0.039 45.225 45.100 0.143 0.000 0.838 444 G HN 0.398 nan 8.290 nan 0.000 0.547 445 Y N 2.716 123.078 120.300 0.102 0.000 2.308 445 Y HA 0.361 4.911 4.550 -0.000 0.000 0.329 445 Y C 0.310 176.268 175.900 0.097 0.000 1.111 445 Y CA -0.882 57.287 58.100 0.116 0.000 1.179 445 Y CB 0.794 39.368 38.460 0.189 0.000 1.201 445 Y HN 0.479 nan 8.280 nan 0.000 0.483 446 N N 0.000 118.330 118.700 -0.616 0.000 1.763 446 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 446 N CA 0.000 52.770 53.050 -0.466 0.000 0.885 446 N CB 0.000 38.333 38.487 -0.258 0.000 1.341 446 N HN 0.000 nan 8.380 nan 0.000 0.667