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 3mjf_1_A DATA FIRST_RESID 0 DATA SEQUENCE AXNILIIGNG GREHALGWKA AQSPLADKIY VAPGNAGTAL EPTLENVDIA DATA SEQUENCE ATDIAGLLAF AQSHDIGLTI VGPEAPLVIG VVDAFRAAGL AIFGPTQAAA DATA SEQUENCE QLEGSKAFTK DFLARHNIPS AEYQNFTDVE AALAYVRQKG APIVIKADGL DATA SEQUENCE AAGKGVIVAX TQEEAETAVN DXLAGNAFGD AGHRIVVEEF LDGEEASFIV DATA SEQUENCE XVDGENVLPX ATSQDHKRVG DGDTGPNTGG XGAYSPAPVV TDDVHQRVXD DATA SEQUENCE QVIWPTVRGX AAEGNIYTGF LYAGLXISAD GQPKVIEFNC RFGDPETQPI DATA SEQUENCE XLRXRSDLVE LCLAGTQGKL NEKTSDWDER PSLGVVLAAG GYPADYRQGD DATA SEQUENCE VIHGLPQQEV KDGKVFHAGT KLNGNHEVVT NGGRVLCVTA LGETVAQAQQ DATA SEQUENCE YAYQLAEGIQ WEGVFCRKDI GYRAIARGK 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 0 A HA 0.000 nan 4.320 nan 0.000 0.244 0 A C 0.000 177.589 177.584 0.009 0.000 1.274 0 A CA 0.000 52.035 52.037 -0.002 0.000 0.836 0 A CB 0.000 18.996 19.000 -0.007 0.000 0.831 3 I N 1.515 122.203 120.570 0.197 0.000 2.509 3 I HA 0.458 4.592 4.170 -0.059 0.000 0.293 3 I C -0.417 175.877 176.117 0.294 0.000 1.020 3 I CA -0.688 60.727 61.300 0.192 0.000 1.088 3 I CB 1.709 39.778 38.000 0.115 0.000 1.267 3 I HN 0.447 nan 8.210 nan 0.000 0.430 4 L N 7.115 128.502 121.223 0.273 0.000 2.333 4 L HA 0.578 4.882 4.340 -0.059 0.000 0.280 4 L C -0.882 176.087 176.870 0.165 0.000 1.004 4 L CA -0.227 54.777 54.840 0.273 0.000 0.820 4 L CB 1.179 43.428 42.059 0.316 0.000 1.247 4 L HN 0.238 nan 8.230 nan 0.000 0.416 5 I N 6.483 127.131 120.570 0.131 0.000 2.336 5 I HA 0.345 4.479 4.170 -0.059 0.000 0.292 5 I C -0.015 176.127 176.117 0.042 0.000 0.991 5 I CA -0.367 60.987 61.300 0.090 0.000 1.227 5 I CB 1.309 39.366 38.000 0.094 0.000 1.366 5 I HN 0.544 nan 8.210 nan 0.000 0.466 6 I N 5.371 125.951 120.570 0.016 0.000 2.331 6 I HA 0.694 4.828 4.170 -0.059 0.000 0.292 6 I C 0.725 176.834 176.117 -0.014 0.000 0.998 6 I CA 0.080 61.366 61.300 -0.022 0.000 1.267 6 I CB 1.419 39.380 38.000 -0.066 0.000 1.386 6 I HN 0.831 nan 8.210 nan 0.000 0.476 7 G N 5.039 113.824 108.800 -0.025 0.000 2.334 7 G HA2 -0.093 3.831 3.960 -0.059 0.000 0.315 7 G HA3 -0.093 3.831 3.960 -0.059 0.000 0.315 7 G C -0.615 174.268 174.900 -0.028 0.000 1.284 7 G CA -0.157 44.927 45.100 -0.025 0.000 0.985 7 G HN 0.880 nan 8.290 nan 0.000 0.504 8 N N -1.260 117.422 118.700 -0.030 0.000 2.073 8 N HA 0.369 5.074 4.740 -0.059 0.000 0.227 8 N C 0.699 176.192 175.510 -0.029 0.000 1.367 8 N CA 0.196 53.226 53.050 -0.033 0.000 0.775 8 N CB 1.045 39.507 38.487 -0.042 0.000 1.234 8 N HN 1.011 nan 8.380 nan 0.000 0.512 9 G N -0.232 108.550 108.800 -0.030 0.000 2.537 9 G HA2 0.471 4.395 3.960 -0.059 0.000 0.297 9 G HA3 0.471 4.395 3.960 -0.059 0.000 0.297 9 G C 0.875 175.768 174.900 -0.012 0.000 1.310 9 G CA -0.274 44.802 45.100 -0.039 0.000 1.027 9 G HN 0.102 nan 8.290 nan 0.000 0.505 10 G N -0.990 107.788 108.800 -0.038 0.000 2.422 10 G HA2 -0.159 3.765 3.960 -0.059 0.000 0.218 10 G HA3 -0.159 3.765 3.960 -0.059 0.000 0.218 10 G C 1.680 176.492 174.900 -0.147 0.000 1.140 10 G CA 0.982 46.062 45.100 -0.032 0.000 0.775 10 G HN 0.606 nan 8.290 nan 0.000 0.545 11 R N 0.510 120.914 120.500 -0.161 0.000 2.091 11 R HA -0.114 4.191 4.340 -0.059 0.000 0.238 11 R C 2.237 178.462 176.300 -0.124 0.000 1.136 11 R CA 1.890 57.874 56.100 -0.192 0.000 0.959 11 R CB -0.179 30.009 30.300 -0.187 0.000 0.856 11 R HN 0.290 nan 8.270 nan 0.000 0.437 12 E N -0.830 119.342 120.200 -0.045 0.000 2.107 12 E HA -0.144 4.171 4.350 -0.059 0.000 0.191 12 E C 1.713 178.371 176.600 0.097 0.000 0.982 12 E CA 1.350 57.763 56.400 0.022 0.000 0.809 12 E CB -0.354 29.358 29.700 0.020 0.000 0.756 12 E HN 0.568 nan 8.360 nan 0.000 0.459 13 H N -0.172 118.886 119.070 -0.021 0.000 2.319 13 H HA -0.117 4.417 4.556 -0.036 0.000 0.299 13 H C 1.936 177.301 175.328 0.062 0.000 1.092 13 H CA 1.160 57.246 56.048 0.063 0.000 1.302 13 H CB 0.131 29.972 29.762 0.132 0.000 1.373 13 H HN 0.239 nan 8.280 nan 0.000 0.497 14 A N 0.993 123.651 122.820 -0.270 0.000 1.902 14 A HA -0.137 4.147 4.320 -0.059 0.000 0.217 14 A C 2.551 180.160 177.584 0.043 0.000 1.181 14 A CA 1.386 53.105 52.037 -0.531 0.000 0.623 14 A CB -0.826 17.482 19.000 -1.153 0.000 0.818 14 A HN 0.442 nan 8.150 nan 0.000 0.443 15 L N -0.723 120.518 121.223 0.031 0.000 2.012 15 L HA -0.149 4.155 4.340 -0.059 0.000 0.210 15 L C 2.864 179.835 176.870 0.168 0.000 1.073 15 L CA 1.247 56.154 54.840 0.111 0.000 0.748 15 L CB -0.881 41.240 42.059 0.103 0.000 0.891 15 L HN 0.494 nan 8.230 nan 0.000 0.431 16 G N -0.857 108.060 108.800 0.195 0.000 2.418 16 G HA2 -0.323 3.601 3.960 -0.059 0.000 0.217 16 G HA3 -0.323 3.601 3.960 -0.059 0.000 0.217 16 G C 1.287 176.336 174.900 0.249 0.000 1.158 16 G CA 0.586 45.804 45.100 0.197 0.000 0.771 16 G HN 0.532 nan 8.290 nan 0.000 0.545 17 W N 1.600 122.998 121.300 0.163 0.000 2.338 17 W HA -0.102 4.517 4.660 -0.068 0.000 0.304 17 W C 2.528 179.112 176.519 0.109 0.000 1.212 17 W CA 2.002 59.451 57.345 0.173 0.000 1.264 17 W CB 0.048 29.676 29.460 0.280 0.000 1.142 17 W HN 0.157 nan 8.180 nan 0.000 0.512 18 K N 0.833 121.316 120.400 0.138 0.000 2.057 18 K HA -0.046 4.239 4.320 -0.059 0.000 0.206 18 K C 2.159 178.673 176.600 -0.143 0.000 1.050 18 K CA 2.058 58.255 56.287 -0.149 0.000 0.935 18 K CB -1.056 31.498 32.500 0.091 0.000 0.715 18 K HN 0.104 nan 8.250 nan 0.000 0.439 19 A N 0.662 123.468 122.820 -0.024 0.000 1.940 19 A HA -0.105 4.179 4.320 -0.059 0.000 0.219 19 A C 2.322 179.864 177.584 -0.069 0.000 1.176 19 A CA 2.082 54.103 52.037 -0.026 0.000 0.631 19 A CB -1.065 17.954 19.000 0.032 0.000 0.814 19 A HN 0.420 nan 8.150 nan 0.000 0.446 20 A N -0.774 121.994 122.820 -0.086 0.000 2.125 20 A HA -0.161 4.123 4.320 -0.059 0.000 0.219 20 A C 1.952 179.442 177.584 -0.156 0.000 1.156 20 A CA 1.451 53.426 52.037 -0.104 0.000 0.671 20 A CB -0.459 18.492 19.000 -0.082 0.000 0.794 20 A HN 0.709 nan 8.150 nan 0.000 0.459 21 Q N -0.311 119.353 119.800 -0.227 0.000 2.432 21 Q HA 0.066 4.370 4.340 -0.059 0.000 0.205 21 Q C 0.783 176.695 176.000 -0.147 0.000 0.945 21 Q CA 0.353 56.021 55.803 -0.224 0.000 0.924 21 Q CB 0.038 28.583 28.738 -0.322 0.000 1.016 21 Q HN 0.491 nan 8.270 nan 0.000 0.503 22 S N 1.804 117.434 115.700 -0.117 0.000 2.528 22 S HA 0.101 4.536 4.470 -0.059 0.000 0.277 22 S C -1.536 173.022 174.600 -0.069 0.000 1.297 22 S CA -1.589 56.558 58.200 -0.088 0.000 1.052 22 S CB 0.786 63.943 63.200 -0.071 0.000 0.917 22 S HN 0.053 nan 8.310 nan 0.000 0.492 23 P HA -0.029 nan 4.420 nan 0.000 0.230 23 P C 0.974 178.252 177.300 -0.038 0.000 1.158 23 P CA 0.770 63.841 63.100 -0.047 0.000 0.769 23 P CB 0.019 31.692 31.700 -0.044 0.000 0.807 24 L N -1.401 119.799 121.223 -0.039 0.000 2.554 24 L HA 0.175 4.479 4.340 -0.059 0.000 0.226 24 L C 1.261 178.119 176.870 -0.020 0.000 1.137 24 L CA -0.127 54.696 54.840 -0.029 0.000 0.863 24 L CB -0.408 41.632 42.059 -0.031 0.000 0.985 24 L HN -0.088 nan 8.230 nan 0.000 0.451 25 A N -0.500 122.305 122.820 -0.025 0.000 2.317 25 A HA 0.356 4.640 4.320 -0.059 0.000 0.327 25 A C -0.082 177.490 177.584 -0.020 0.000 1.178 25 A CA -0.566 51.462 52.037 -0.016 0.000 0.817 25 A CB 1.550 20.535 19.000 -0.024 0.000 1.189 25 A HN 0.056 nan 8.150 nan 0.000 0.489 26 D N 1.270 121.664 120.400 -0.009 0.000 2.541 26 D HA 0.136 4.740 4.640 -0.059 0.000 0.261 26 D C 0.108 176.383 176.300 -0.043 0.000 1.415 26 D CA 0.835 54.826 54.000 -0.015 0.000 1.059 26 D CB 0.109 40.912 40.800 0.005 0.000 0.971 26 D HN 0.513 nan 8.370 nan 0.000 0.308 27 K N -0.145 120.224 120.400 -0.053 0.000 2.118 27 K HA 0.488 4.772 4.320 -0.059 0.000 0.267 27 K C -0.749 175.728 176.600 -0.206 0.000 0.991 27 K CA -0.527 55.647 56.287 -0.189 0.000 0.916 27 K CB 1.815 34.150 32.500 -0.276 0.000 1.041 27 K HN 0.181 nan 8.250 nan 0.000 0.455 28 I N 2.959 123.355 120.570 -0.290 0.000 2.439 28 I HA 0.241 4.376 4.170 -0.059 0.000 0.285 28 I C -1.060 174.932 176.117 -0.208 0.000 1.021 28 I CA -0.522 60.695 61.300 -0.138 0.000 1.091 28 I CB 0.774 38.750 38.000 -0.039 0.000 1.242 28 I HN 0.409 nan 8.210 nan 0.000 0.439 29 Y N 4.694 125.052 120.300 0.096 0.000 2.420 29 Y HA 0.781 5.283 4.550 -0.081 0.000 0.334 29 Y C -0.049 175.849 175.900 -0.003 0.000 1.094 29 Y CA -1.158 56.971 58.100 0.049 0.000 1.126 29 Y CB 1.778 40.293 38.460 0.092 0.000 1.217 29 Y HN 0.174 nan 8.280 nan 0.000 0.462 30 V N 1.938 121.912 119.914 0.099 0.000 2.483 30 V HA 0.764 4.848 4.120 -0.059 0.000 0.297 30 V C -0.667 175.390 176.094 -0.061 0.000 1.027 30 V CA -1.028 61.284 62.300 0.020 0.000 0.855 30 V CB 1.400 33.228 31.823 0.009 0.000 0.995 30 V HN 0.856 nan 8.190 nan 0.000 0.424 31 A N 6.907 129.673 122.820 -0.091 0.000 2.293 31 A HA 0.808 5.092 4.320 -0.059 0.000 0.312 31 A C -1.921 175.608 177.584 -0.092 0.000 1.309 31 A CA -1.473 50.476 52.037 -0.146 0.000 0.839 31 A CB 1.434 20.305 19.000 -0.214 0.000 1.155 31 A HN 0.602 nan 8.150 nan 0.000 0.501 32 P HA 0.188 nan 4.420 nan 0.000 0.252 32 P C 0.919 178.170 177.300 -0.082 0.000 1.218 32 P CA 1.181 64.226 63.100 -0.092 0.000 0.807 32 P CB 0.377 32.032 31.700 -0.075 0.000 1.072 33 G N 1.418 110.177 108.800 -0.068 0.000 2.750 33 G HA2 -0.165 3.759 3.960 -0.059 0.000 0.228 33 G HA3 -0.165 3.759 3.960 -0.059 0.000 0.228 33 G C -0.604 174.247 174.900 -0.082 0.000 1.367 33 G CA 0.006 45.062 45.100 -0.072 0.000 0.871 33 G HN 0.690 nan 8.290 nan 0.000 0.560 34 N N -2.534 116.099 118.700 -0.111 0.000 3.418 34 N HA 0.778 5.482 4.740 -0.059 0.000 0.316 34 N C 1.255 176.668 175.510 -0.163 0.000 1.601 34 N CA 0.777 53.764 53.050 -0.106 0.000 0.805 34 N CB 0.549 38.999 38.487 -0.063 0.000 1.873 34 N HN 1.657 nan 8.380 nan 0.000 0.615 35 A N -0.749 121.990 122.820 -0.136 0.000 2.015 35 A HA 0.148 4.432 4.320 -0.059 0.000 0.219 35 A C 1.849 179.150 177.584 -0.471 0.000 1.163 35 A CA 1.890 53.803 52.037 -0.208 0.000 0.646 35 A CB -1.617 17.331 19.000 -0.085 0.000 0.806 35 A HN 0.769 nan 8.150 nan 0.000 0.448 36 G N -0.331 108.023 108.800 -0.744 0.000 2.402 36 G HA2 -0.163 3.762 3.960 -0.059 0.000 0.216 36 G HA3 -0.163 3.762 3.960 -0.059 0.000 0.216 36 G C 1.744 176.130 174.900 -0.857 0.000 1.162 36 G CA 1.905 46.296 45.100 -1.180 0.000 0.777 36 G HN 0.659 nan 8.290 nan 0.000 0.539 37 T N -0.781 113.359 114.554 -0.690 0.000 2.904 37 T HA 0.264 4.578 4.350 -0.059 0.000 0.267 37 T C 2.557 177.120 174.700 -0.229 0.000 1.059 37 T CA 1.500 63.355 62.100 -0.408 0.000 1.137 37 T CB -0.253 68.470 68.868 -0.241 0.000 0.879 37 T HN 0.299 nan 8.240 nan 0.000 0.467 38 A N 1.995 124.679 122.820 -0.227 0.000 1.883 38 A HA 0.116 4.401 4.320 -0.059 0.000 0.217 38 A C 2.419 179.925 177.584 -0.131 0.000 1.186 38 A CA 1.493 53.438 52.037 -0.154 0.000 0.624 38 A CB -0.982 17.919 19.000 -0.165 0.000 0.822 38 A HN 0.541 nan 8.150 nan 0.000 0.444 39 L N -0.656 120.457 121.223 -0.184 0.000 2.141 39 L HA -0.058 4.246 4.340 -0.059 0.000 0.209 39 L C 1.045 177.886 176.870 -0.049 0.000 1.094 39 L CA 0.347 55.123 54.840 -0.107 0.000 0.763 39 L CB -0.443 41.530 42.059 -0.143 0.000 0.908 39 L HN 0.341 nan 8.230 nan 0.000 0.437 40 E N 0.989 121.149 120.200 -0.066 0.000 2.415 40 E HA -0.033 4.281 4.350 -0.059 0.000 0.260 40 E C -1.577 175.040 176.600 0.030 0.000 1.016 40 E CA -1.303 55.118 56.400 0.034 0.000 0.924 40 E CB 0.765 30.516 29.700 0.086 0.000 0.961 40 E HN -0.024 nan 8.360 nan 0.000 0.459 41 P HA -0.097 nan 4.420 nan 0.000 0.223 41 P C 0.657 177.964 177.300 0.012 0.000 1.151 41 P CA 1.075 64.190 63.100 0.026 0.000 0.787 41 P CB 0.153 31.871 31.700 0.030 0.000 0.788 42 T N -3.956 110.612 114.554 0.022 0.000 3.081 42 T HA 0.211 4.525 4.350 -0.059 0.000 0.250 42 T C 0.623 175.311 174.700 -0.021 0.000 1.100 42 T CA 0.069 62.167 62.100 -0.003 0.000 1.038 42 T CB -0.369 68.499 68.868 0.000 0.000 0.962 42 T HN -0.038 nan 8.240 nan 0.000 0.516 43 L N 1.066 122.284 121.223 -0.008 0.000 2.346 43 L HA 0.617 4.921 4.340 -0.059 0.000 0.274 43 L C -0.390 176.455 176.870 -0.042 0.000 1.007 43 L CA -0.951 53.875 54.840 -0.024 0.000 0.818 43 L CB 2.409 44.478 42.059 0.017 0.000 1.284 43 L HN 0.147 nan 8.230 nan 0.000 0.424 44 E N 2.318 122.485 120.200 -0.054 0.000 2.155 44 E HA 0.271 4.585 4.350 -0.059 0.000 0.264 44 E C -0.986 175.651 176.600 0.063 0.000 0.886 44 E CA -0.800 55.604 56.400 0.006 0.000 0.752 44 E CB 1.142 30.851 29.700 0.014 0.000 1.133 44 E HN 0.479 nan 8.360 nan 0.000 0.414 45 N N 2.123 120.831 118.700 0.013 0.000 2.518 45 N HA 0.184 4.888 4.740 -0.059 0.000 0.266 45 N C -0.802 174.689 175.510 -0.031 0.000 1.196 45 N CA -0.113 52.923 53.050 -0.022 0.000 0.947 45 N CB 1.539 39.992 38.487 -0.057 0.000 1.098 45 N HN 0.345 nan 8.380 nan 0.000 0.450 46 V N -1.334 118.504 119.914 -0.126 0.000 2.531 46 V HA 0.391 4.475 4.120 -0.059 0.000 0.301 46 V C -0.264 175.705 176.094 -0.208 0.000 1.034 46 V CA -1.080 61.078 62.300 -0.236 0.000 0.865 46 V CB 1.898 33.359 31.823 -0.603 0.000 0.995 46 V HN 0.452 nan 8.190 nan 0.000 0.424 47 D N 4.489 124.801 120.400 -0.146 0.000 2.671 47 D HA 0.382 4.987 4.640 -0.059 0.000 0.228 47 D C -0.332 175.906 176.300 -0.103 0.000 1.102 47 D CA 0.322 54.262 54.000 -0.101 0.000 1.044 47 D CB -0.543 40.221 40.800 -0.061 0.000 1.113 47 D HN 0.663 nan 8.370 nan 0.000 0.480 48 I N 1.319 121.811 120.570 -0.129 0.000 2.569 48 I HA 0.412 4.546 4.170 -0.059 0.000 0.290 48 I C 0.218 176.286 176.117 -0.080 0.000 1.088 48 I CA -1.310 59.929 61.300 -0.101 0.000 1.047 48 I CB 1.994 39.911 38.000 -0.138 0.000 1.237 48 I HN 0.115 nan 8.210 nan 0.000 0.421 49 A N 3.823 126.614 122.820 -0.049 0.000 2.445 49 A HA 0.511 4.795 4.320 -0.059 0.000 0.242 49 A C 1.300 178.862 177.584 -0.036 0.000 1.075 49 A CA 0.448 52.462 52.037 -0.039 0.000 0.777 49 A CB 0.547 19.532 19.000 -0.024 0.000 1.013 49 A HN 0.981 nan 8.150 nan 0.000 0.493 50 A N 1.192 123.990 122.820 -0.036 0.000 2.067 50 A HA 0.013 4.297 4.320 -0.059 0.000 0.219 50 A C 1.779 179.348 177.584 -0.025 0.000 1.158 50 A CA 2.028 54.044 52.037 -0.035 0.000 0.661 50 A CB -0.751 18.227 19.000 -0.036 0.000 0.801 50 A HN 1.391 nan 8.150 nan 0.000 0.452 51 T N -3.120 111.424 114.554 -0.017 0.000 3.145 51 T HA 0.178 4.493 4.350 -0.059 0.000 0.255 51 T C 0.040 174.742 174.700 0.003 0.000 1.039 51 T CA 0.273 62.368 62.100 -0.008 0.000 0.928 51 T CB -0.047 68.816 68.868 -0.009 0.000 1.029 51 T HN 0.203 nan 8.240 nan 0.000 0.554 52 D N 1.135 121.539 120.400 0.007 0.000 2.522 52 D HA 0.314 4.918 4.640 -0.059 0.000 0.218 52 D C 1.034 177.364 176.300 0.049 0.000 1.149 52 D CA -0.805 53.207 54.000 0.019 0.000 0.981 52 D CB -0.334 40.472 40.800 0.009 0.000 1.041 52 D HN 0.281 nan 8.370 nan 0.000 0.518 53 I N 1.944 122.549 120.570 0.059 0.000 2.163 53 I HA -0.290 3.844 4.170 -0.059 0.000 0.243 53 I C 2.292 178.478 176.117 0.115 0.000 1.085 53 I CA 1.219 62.583 61.300 0.107 0.000 1.347 53 I CB -0.056 37.998 38.000 0.090 0.000 1.044 53 I HN 0.405 nan 8.210 nan 0.000 0.408 54 A N 0.719 123.578 122.820 0.065 0.000 1.902 54 A HA -0.126 4.158 4.320 -0.059 0.000 0.217 54 A C 2.420 180.035 177.584 0.051 0.000 1.181 54 A CA 1.879 53.943 52.037 0.045 0.000 0.623 54 A CB -1.404 17.612 19.000 0.026 0.000 0.818 54 A HN 0.477 nan 8.150 nan 0.000 0.443 55 G N -0.252 108.582 108.800 0.056 0.000 2.418 55 G HA2 -0.128 3.797 3.960 -0.059 0.000 0.217 55 G HA3 -0.128 3.797 3.960 -0.059 0.000 0.217 55 G C 1.558 176.520 174.900 0.104 0.000 1.158 55 G CA 1.017 46.154 45.100 0.060 0.000 0.771 55 G HN 0.430 nan 8.290 nan 0.000 0.545 56 L N -0.203 121.103 121.223 0.138 0.000 2.027 56 L HA 0.023 4.328 4.340 -0.059 0.000 0.206 56 L C 2.907 179.945 176.870 0.281 0.000 1.074 56 L CA 0.508 55.499 54.840 0.251 0.000 0.745 56 L CB -0.431 41.808 42.059 0.299 0.000 0.898 56 L HN 0.162 nan 8.230 nan 0.000 0.433 57 L N -0.330 120.968 121.223 0.125 0.000 2.012 57 L HA -0.260 4.044 4.340 -0.059 0.000 0.210 57 L C 2.889 179.677 176.870 -0.137 0.000 1.073 57 L CA 1.411 56.113 54.840 -0.230 0.000 0.748 57 L CB -0.677 41.281 42.059 -0.168 0.000 0.891 57 L HN 0.280 nan 8.230 nan 0.000 0.431 58 A N -0.475 122.334 122.820 -0.019 0.000 1.908 58 A HA -0.293 3.991 4.320 -0.059 0.000 0.218 58 A C 2.156 179.754 177.584 0.024 0.000 1.181 58 A CA 1.774 53.809 52.037 -0.003 0.000 0.627 58 A CB -0.890 18.127 19.000 0.028 0.000 0.818 58 A HN 0.433 nan 8.150 nan 0.000 0.445 59 F N 0.917 120.839 119.950 -0.046 0.000 2.102 59 F HA -0.069 4.435 4.527 -0.038 0.000 0.298 59 F C 2.528 178.306 175.800 -0.037 0.000 1.105 59 F CA 1.411 59.366 58.000 -0.074 0.000 1.239 59 F CB -0.454 38.440 39.000 -0.178 0.000 0.991 59 F HN 0.242 nan 8.300 nan 0.000 0.474 60 A N -0.153 122.657 122.820 -0.016 0.000 1.933 60 A HA -0.224 4.061 4.320 -0.059 0.000 0.218 60 A C 2.092 179.573 177.584 -0.172 0.000 1.175 60 A CA 1.774 53.762 52.037 -0.082 0.000 0.628 60 A CB -0.834 18.126 19.000 -0.066 0.000 0.814 60 A HN 0.628 nan 8.150 nan 0.000 0.444 61 Q N -0.147 119.546 119.800 -0.178 0.000 2.369 61 Q HA -0.067 4.237 4.340 -0.059 0.000 0.206 61 Q C 1.989 177.905 176.000 -0.140 0.000 0.963 61 Q CA 1.375 57.088 55.803 -0.150 0.000 0.894 61 Q CB -0.052 28.604 28.738 -0.137 0.000 0.965 61 Q HN 0.834 nan 8.270 nan 0.000 0.475 62 S N -1.867 113.737 115.700 -0.159 0.000 2.512 62 S HA 0.052 4.486 4.470 -0.059 0.000 0.216 62 S C 0.722 175.100 174.600 -0.370 0.000 1.006 62 S CA -0.187 57.901 58.200 -0.186 0.000 0.915 62 S CB 0.174 63.311 63.200 -0.105 0.000 0.824 62 S HN 0.321 nan 8.310 nan 0.000 0.497 63 H N 1.353 120.131 119.070 -0.487 0.000 2.512 63 H HA 0.386 4.911 4.556 -0.052 0.000 0.276 63 H C -0.612 174.574 175.328 -0.237 0.000 1.126 63 H CA -0.224 55.537 56.048 -0.479 0.000 1.060 63 H CB 0.123 29.221 29.762 -1.106 0.000 1.646 63 H HN 0.305 nan 8.280 nan 0.000 0.571 64 D N 1.127 121.464 120.400 -0.105 0.000 2.697 64 D HA -0.169 4.436 4.640 -0.059 0.000 0.238 64 D C -0.669 175.645 176.300 0.025 0.000 1.152 64 D CA 0.142 54.119 54.000 -0.039 0.000 0.666 64 D CB -0.955 39.828 40.800 -0.028 0.000 1.037 64 D HN 0.277 nan 8.370 nan 0.000 0.423 65 I N 0.646 121.232 120.570 0.026 0.000 2.363 65 I HA 0.256 4.391 4.170 -0.059 0.000 0.292 65 I C 2.041 178.219 176.117 0.101 0.000 1.075 65 I CA 0.482 61.848 61.300 0.110 0.000 1.333 65 I CB 0.361 38.460 38.000 0.166 0.000 1.415 65 I HN 0.321 nan 8.210 nan 0.000 0.502 66 G N 6.762 115.621 108.800 0.099 0.000 2.551 66 G HA2 0.137 4.061 3.960 -0.059 0.000 0.216 66 G HA3 0.137 4.061 3.960 -0.059 0.000 0.216 66 G C 0.256 175.210 174.900 0.091 0.000 1.137 66 G CA 0.351 45.497 45.100 0.077 0.000 0.798 66 G HN 0.425 nan 8.290 nan 0.000 0.536 67 L N 0.339 121.634 121.223 0.119 0.000 2.526 67 L HA 0.577 4.882 4.340 -0.059 0.000 0.263 67 L C -1.200 175.765 176.870 0.157 0.000 0.943 67 L CA -0.305 54.607 54.840 0.120 0.000 0.859 67 L CB 2.236 44.340 42.059 0.075 0.000 1.313 67 L HN -0.112 nan 8.230 nan 0.000 0.406 68 T N 5.854 120.506 114.554 0.163 0.000 2.823 68 T HA 0.717 5.032 4.350 -0.059 0.000 0.279 68 T C -0.415 174.344 174.700 0.099 0.000 0.998 68 T CA -0.153 62.026 62.100 0.130 0.000 0.994 68 T CB 1.094 70.019 68.868 0.094 0.000 0.960 68 T HN 0.434 nan 8.240 nan 0.000 0.448 69 I N 2.691 123.327 120.570 0.110 0.000 2.436 69 I HA 0.440 4.574 4.170 -0.059 0.000 0.289 69 I C -0.632 175.558 176.117 0.121 0.000 1.010 69 I CA -1.124 60.281 61.300 0.175 0.000 1.098 69 I CB 2.004 40.145 38.000 0.235 0.000 1.266 69 I HN 0.271 nan 8.210 nan 0.000 0.434 70 V N 5.387 125.366 119.914 0.108 0.000 2.370 70 V HA 0.395 4.480 4.120 -0.059 0.000 0.283 70 V C 0.924 177.100 176.094 0.137 0.000 1.023 70 V CA -0.220 62.108 62.300 0.047 0.000 0.857 70 V CB 1.136 32.926 31.823 -0.054 0.000 0.985 70 V HN 1.008 nan 8.190 nan 0.000 0.443 71 G N 5.848 114.706 108.800 0.096 0.000 2.471 71 G HA2 0.160 4.084 3.960 -0.059 0.000 0.211 71 G HA3 0.160 4.084 3.960 -0.059 0.000 0.211 71 G C -1.660 173.282 174.900 0.069 0.000 1.194 71 G CA 0.367 45.527 45.100 0.101 0.000 0.816 71 G HN 0.612 nan 8.290 nan 0.000 0.545 72 P HA 0.259 nan 4.420 nan 0.000 0.283 72 P C 0.162 177.467 177.300 0.009 0.000 1.278 72 P CA -0.427 62.670 63.100 -0.006 0.000 0.834 72 P CB 2.591 34.276 31.700 -0.026 0.000 1.150 73 E N 0.656 120.859 120.200 0.004 0.000 2.047 73 E HA -0.178 4.137 4.350 -0.059 0.000 0.191 73 E C 1.864 178.458 176.600 -0.010 0.000 0.987 73 E CA 1.400 57.805 56.400 0.008 0.000 0.799 73 E CB -0.499 29.207 29.700 0.010 0.000 0.752 73 E HN 0.451 nan 8.360 nan 0.000 0.449 74 A N 1.766 124.578 122.820 -0.014 0.000 1.892 74 A HA -0.150 4.134 4.320 -0.059 0.000 0.218 74 A C -0.184 177.385 177.584 -0.025 0.000 1.188 74 A CA 1.915 53.942 52.037 -0.017 0.000 0.631 74 A CB -1.664 17.327 19.000 -0.015 0.000 0.822 74 A HN 0.400 nan 8.150 nan 0.000 0.447 75 P HA -0.077 nan 4.420 nan 0.000 0.221 75 P C 1.510 178.776 177.300 -0.057 0.000 1.150 75 P CA 0.816 63.889 63.100 -0.045 0.000 0.800 75 P CB -0.173 31.490 31.700 -0.061 0.000 0.787 76 L N 0.042 121.231 121.223 -0.058 0.000 2.056 76 L HA -0.094 4.210 4.340 -0.059 0.000 0.207 76 L C 2.609 179.436 176.870 -0.072 0.000 1.078 76 L CA 1.400 56.194 54.840 -0.077 0.000 0.749 76 L CB -1.215 40.802 42.059 -0.070 0.000 0.901 76 L HN -0.111 nan 8.230 nan 0.000 0.433 77 V N -1.548 118.334 119.914 -0.054 0.000 3.141 77 V HA -0.106 3.979 4.120 -0.059 0.000 0.265 77 V C 1.803 177.871 176.094 -0.043 0.000 1.126 77 V CA 1.258 63.526 62.300 -0.054 0.000 1.141 77 V CB -0.814 30.984 31.823 -0.042 0.000 0.743 77 V HN 0.558 nan 8.190 nan 0.000 0.492 78 I N -2.045 118.503 120.570 -0.035 0.000 3.928 78 I HA 0.709 4.844 4.170 -0.059 0.000 0.335 78 I C 1.254 177.359 176.117 -0.020 0.000 1.325 78 I CA 0.350 61.636 61.300 -0.023 0.000 1.107 78 I CB -0.066 37.927 38.000 -0.012 0.000 1.014 78 I HN 0.323 nan 8.210 nan 0.000 0.400 79 G N 1.823 110.601 108.800 -0.036 0.000 2.204 79 G HA2 -0.250 3.674 3.960 -0.059 0.000 0.244 79 G HA3 -0.250 3.674 3.960 -0.059 0.000 0.244 79 G C 0.502 175.396 174.900 -0.010 0.000 1.062 79 G CA 0.302 45.383 45.100 -0.031 0.000 0.798 79 G HN 0.335 nan 8.290 nan 0.000 0.496 80 V N -0.389 119.506 119.914 -0.032 0.000 2.392 80 V HA -0.205 3.879 4.120 -0.059 0.000 0.249 80 V C 2.726 178.799 176.094 -0.035 0.000 1.059 80 V CA 2.991 65.273 62.300 -0.030 0.000 1.051 80 V CB -0.150 31.589 31.823 -0.139 0.000 0.658 80 V HN 0.524 nan 8.190 nan 0.000 0.455 81 V N 0.488 120.348 119.914 -0.089 0.000 2.358 81 V HA -0.231 3.853 4.120 -0.059 0.000 0.246 81 V C 2.194 178.300 176.094 0.019 0.000 1.047 81 V CA 2.439 64.695 62.300 -0.072 0.000 1.035 81 V CB -0.868 30.874 31.823 -0.135 0.000 0.658 81 V HN 0.624 nan 8.190 nan 0.000 0.452 82 D N 0.830 121.233 120.400 0.004 0.000 2.123 82 D HA -0.144 4.460 4.640 -0.059 0.000 0.196 82 D C 2.181 178.521 176.300 0.067 0.000 0.992 82 D CA 1.617 55.628 54.000 0.020 0.000 0.833 82 D CB -0.392 40.409 40.800 0.001 0.000 0.954 82 D HN 0.445 nan 8.370 nan 0.000 0.455 83 A N 0.010 122.894 122.820 0.107 0.000 1.877 83 A HA -0.135 4.149 4.320 -0.059 0.000 0.216 83 A C 1.921 179.609 177.584 0.174 0.000 1.186 83 A CA 0.960 53.077 52.037 0.133 0.000 0.620 83 A CB -0.935 18.162 19.000 0.162 0.000 0.822 83 A HN 0.131 nan 8.150 nan 0.000 0.443 84 F N 0.101 120.048 119.950 -0.005 0.000 2.134 84 F HA -0.099 4.390 4.527 -0.064 0.000 0.299 84 F C 2.581 178.380 175.800 -0.001 0.000 1.097 84 F CA 1.599 59.601 58.000 0.003 0.000 1.264 84 F CB -0.387 38.619 39.000 0.010 0.000 1.001 84 F HN 0.127 nan 8.300 nan 0.000 0.479 85 R N -0.317 120.286 120.500 0.171 0.000 2.115 85 R HA -0.066 4.238 4.340 -0.059 0.000 0.230 85 R C 2.344 178.670 176.300 0.043 0.000 1.111 85 R CA 1.026 57.177 56.100 0.085 0.000 0.976 85 R CB -0.723 29.609 30.300 0.053 0.000 0.870 85 R HN 0.250 nan 8.270 nan 0.000 0.445 86 A N 1.146 123.988 122.820 0.037 0.000 2.019 86 A HA -0.056 4.228 4.320 -0.059 0.000 0.219 86 A C 2.101 179.682 177.584 -0.006 0.000 1.164 86 A CA 1.623 53.668 52.037 0.013 0.000 0.644 86 A CB -0.276 18.732 19.000 0.013 0.000 0.805 86 A HN 0.366 nan 8.150 nan 0.000 0.449 87 A N -1.934 120.873 122.820 -0.021 0.000 2.275 87 A HA 0.441 4.725 4.320 -0.059 0.000 0.212 87 A C 1.651 179.206 177.584 -0.048 0.000 1.201 87 A CA 1.047 53.048 52.037 -0.059 0.000 0.843 87 A CB -0.825 18.098 19.000 -0.129 0.000 0.873 87 A HN 1.830 nan 8.150 nan 0.000 0.492 88 G N -1.094 107.698 108.800 -0.013 0.000 2.136 88 G HA2 -0.206 3.718 3.960 -0.059 0.000 0.242 88 G HA3 -0.206 3.718 3.960 -0.059 0.000 0.242 88 G C -0.019 174.888 174.900 0.012 0.000 0.989 88 G CA 0.352 45.451 45.100 -0.001 0.000 0.682 88 G HN 0.441 nan 8.290 nan 0.000 0.522 89 L N 0.615 121.855 121.223 0.029 0.000 2.325 89 L HA 0.736 5.040 4.340 -0.059 0.000 0.279 89 L C 0.962 177.918 176.870 0.143 0.000 1.054 89 L CA -0.503 54.380 54.840 0.073 0.000 0.804 89 L CB 1.742 43.831 42.059 0.050 0.000 1.200 89 L HN 0.277 nan 8.230 nan 0.000 0.436 90 A N 4.920 127.818 122.820 0.131 0.000 2.409 90 A HA 0.595 4.880 4.320 -0.059 0.000 0.267 90 A C -0.555 177.126 177.584 0.161 0.000 1.127 90 A CA -0.039 52.071 52.037 0.121 0.000 0.795 90 A CB 0.172 19.224 19.000 0.086 0.000 1.061 90 A HN 0.695 nan 8.150 nan 0.000 0.502 91 I N 2.267 122.915 120.570 0.131 0.000 2.610 91 I HA 0.484 4.618 4.170 -0.059 0.000 0.289 91 I C -1.775 174.390 176.117 0.080 0.000 1.163 91 I CA -0.780 60.573 61.300 0.088 0.000 1.044 91 I CB 1.433 39.441 38.000 0.014 0.000 1.251 91 I HN 0.607 nan 8.210 nan 0.000 0.424 92 F N 7.738 127.643 119.950 -0.076 0.000 2.313 92 F HA 0.824 5.314 4.527 -0.062 0.000 0.369 92 F C 0.161 175.885 175.800 -0.126 0.000 1.109 92 F CA -0.123 57.804 58.000 -0.121 0.000 1.132 92 F CB 0.686 39.600 39.000 -0.143 0.000 1.291 92 F HN 0.512 nan 8.300 nan 0.000 0.496 93 G N 5.896 114.338 108.800 -0.597 0.000 2.338 93 G HA2 0.320 4.244 3.960 -0.059 0.000 0.295 93 G HA3 0.320 4.244 3.960 -0.059 0.000 0.295 93 G C -3.528 171.068 174.900 -0.507 0.000 1.461 93 G CA -1.050 43.747 45.100 -0.506 0.000 0.817 93 G HN 0.246 nan 8.290 nan 0.000 0.556 94 P HA 0.316 nan 4.420 nan 0.000 0.282 94 P C 0.778 177.872 177.300 -0.344 0.000 1.249 94 P CA -0.016 62.730 63.100 -0.591 0.000 0.806 94 P CB 1.055 32.305 31.700 -0.751 0.000 0.984 95 T N -1.289 113.091 114.554 -0.291 0.000 2.791 95 T HA -0.058 4.256 4.350 -0.059 0.000 0.323 95 T C 1.435 176.032 174.700 -0.171 0.000 1.082 95 T CA 0.012 62.002 62.100 -0.183 0.000 1.084 95 T CB 0.227 69.012 68.868 -0.139 0.000 0.992 95 T HN 0.523 nan 8.240 nan 0.000 0.547 96 Q N 0.930 120.658 119.800 -0.120 0.000 2.112 96 Q HA -0.202 4.102 4.340 -0.059 0.000 0.206 96 Q C 2.436 178.354 176.000 -0.137 0.000 0.987 96 Q CA 1.917 57.654 55.803 -0.111 0.000 0.858 96 Q CB -0.820 27.874 28.738 -0.072 0.000 0.905 96 Q HN 0.926 nan 8.270 nan 0.000 0.420 97 A N 0.505 123.253 122.820 -0.120 0.000 1.902 97 A HA -0.093 4.192 4.320 -0.059 0.000 0.217 97 A C 2.266 179.739 177.584 -0.186 0.000 1.181 97 A CA 1.683 53.645 52.037 -0.125 0.000 0.623 97 A CB -0.988 17.978 19.000 -0.057 0.000 0.818 97 A HN 0.572 nan 8.150 nan 0.000 0.443 98 A N -0.300 122.417 122.820 -0.173 0.000 1.969 98 A HA 0.249 4.533 4.320 -0.059 0.000 0.218 98 A C 2.356 179.836 177.584 -0.174 0.000 1.169 98 A CA 1.678 53.615 52.037 -0.166 0.000 0.635 98 A CB -0.819 18.015 19.000 -0.277 0.000 0.810 98 A HN 1.072 nan 8.150 nan 0.000 0.445 99 A N -0.561 122.131 122.820 -0.213 0.000 2.172 99 A HA -0.135 4.149 4.320 -0.059 0.000 0.216 99 A C 1.921 179.380 177.584 -0.209 0.000 1.154 99 A CA 1.266 53.210 52.037 -0.155 0.000 0.701 99 A CB -0.504 18.413 19.000 -0.138 0.000 0.789 99 A HN 0.680 nan 8.150 nan 0.000 0.465 100 Q N -1.130 118.425 119.800 -0.408 0.000 2.234 100 Q HA -0.179 4.125 4.340 -0.059 0.000 0.206 100 Q C 1.887 177.517 176.000 -0.616 0.000 0.980 100 Q CA 1.317 56.720 55.803 -0.666 0.000 0.869 100 Q CB -0.338 27.603 28.738 -1.328 0.000 0.912 100 Q HN 0.616 nan 8.270 nan 0.000 0.436 101 L N 0.843 121.793 121.223 -0.455 0.000 2.141 101 L HA -0.159 4.146 4.340 -0.059 0.000 0.209 101 L C 1.139 178.034 176.870 0.042 0.000 1.094 101 L CA 1.826 56.601 54.840 -0.107 0.000 0.763 101 L CB 0.097 42.003 42.059 -0.255 0.000 0.908 101 L HN 0.053 nan 8.230 nan 0.000 0.437 102 E N -1.602 118.623 120.200 0.041 0.000 2.431 102 E HA 0.190 4.505 4.350 -0.059 0.000 0.200 102 E C 1.911 178.569 176.600 0.096 0.000 0.995 102 E CA 0.697 57.179 56.400 0.137 0.000 0.915 102 E CB -0.275 29.538 29.700 0.188 0.000 0.930 102 E HN 0.397 nan 8.360 nan 0.000 0.496 103 G N -0.080 108.734 108.800 0.022 0.000 2.719 103 G HA2 -0.016 3.909 3.960 -0.059 0.000 0.211 103 G HA3 -0.016 3.909 3.960 -0.059 0.000 0.211 103 G C 0.457 175.372 174.900 0.025 0.000 1.140 103 G CA 0.093 45.199 45.100 0.011 0.000 0.790 103 G HN 0.182 nan 8.290 nan 0.000 0.529 104 S N -0.301 115.422 115.700 0.039 0.000 2.596 104 S HA 0.374 4.808 4.470 -0.059 0.000 0.318 104 S C 0.931 175.622 174.600 0.153 0.000 1.097 104 S CA -0.596 57.658 58.200 0.090 0.000 1.080 104 S CB 1.676 64.940 63.200 0.107 0.000 0.991 104 S HN 0.251 nan 8.310 nan 0.000 0.471 105 K N 4.176 124.643 120.400 0.112 0.000 2.057 105 K HA -0.037 4.247 4.320 -0.059 0.000 0.207 105 K C 1.965 178.626 176.600 0.103 0.000 1.049 105 K CA 1.567 57.912 56.287 0.097 0.000 0.931 105 K CB -0.404 32.123 32.500 0.044 0.000 0.714 105 K HN 0.711 nan 8.250 nan 0.000 0.440 106 A N 0.807 123.690 122.820 0.104 0.000 1.877 106 A HA -0.169 4.115 4.320 -0.059 0.000 0.216 106 A C 2.023 179.706 177.584 0.166 0.000 1.186 106 A CA 1.448 53.548 52.037 0.104 0.000 0.620 106 A CB -0.894 18.165 19.000 0.098 0.000 0.822 106 A HN 0.549 nan 8.150 nan 0.000 0.443 107 F N 1.323 121.319 119.950 0.075 0.000 2.095 107 F HA -0.197 4.295 4.527 -0.058 0.000 0.298 107 F C 2.416 178.308 175.800 0.152 0.000 1.104 107 F CA 2.407 60.467 58.000 0.101 0.000 1.232 107 F CB -0.472 38.570 39.000 0.069 0.000 0.987 107 F HN 0.207 nan 8.300 nan 0.000 0.475 108 T N 0.543 115.322 114.554 0.376 0.000 2.857 108 T HA -0.135 4.180 4.350 -0.059 0.000 0.266 108 T C 1.906 176.741 174.700 0.225 0.000 1.048 108 T CA 1.288 63.583 62.100 0.326 0.000 1.139 108 T CB -0.201 68.884 68.868 0.363 0.000 0.874 108 T HN 0.231 nan 8.240 nan 0.000 0.455 109 K N 0.965 121.449 120.400 0.140 0.000 2.032 109 K HA -0.150 4.134 4.320 -0.059 0.000 0.209 109 K C 2.004 178.692 176.600 0.146 0.000 1.048 109 K CA 1.593 57.950 56.287 0.115 0.000 0.927 109 K CB -0.202 32.305 32.500 0.012 0.000 0.712 109 K HN 0.279 nan 8.250 nan 0.000 0.441 110 D N 0.215 120.671 120.400 0.092 0.000 2.117 110 D HA -0.148 4.456 4.640 -0.059 0.000 0.198 110 D C 1.652 177.953 176.300 0.001 0.000 0.982 110 D CA 0.814 54.831 54.000 0.029 0.000 0.828 110 D CB -0.304 40.478 40.800 -0.029 0.000 0.967 110 D HN 0.103 nan 8.370 nan 0.000 0.464 111 F N 1.351 121.203 119.950 -0.164 0.000 2.102 111 F HA -0.138 4.354 4.527 -0.058 0.000 0.298 111 F C 2.127 177.987 175.800 0.099 0.000 1.105 111 F CA 1.152 59.105 58.000 -0.079 0.000 1.239 111 F CB -0.217 38.673 39.000 -0.183 0.000 0.991 111 F HN -0.131 nan 8.300 nan 0.000 0.474 112 L N -0.014 121.367 121.223 0.263 0.000 2.079 112 L HA -0.227 4.077 4.340 -0.059 0.000 0.210 112 L C 2.796 179.685 176.870 0.032 0.000 1.081 112 L CA 1.187 56.132 54.840 0.175 0.000 0.752 112 L CB -1.226 40.953 42.059 0.200 0.000 0.896 112 L HN 0.277 nan 8.230 nan 0.000 0.433 113 A N 1.096 123.927 122.820 0.018 0.000 1.873 113 A HA -0.203 4.081 4.320 -0.059 0.000 0.215 113 A C 2.366 179.876 177.584 -0.123 0.000 1.186 113 A CA 1.699 53.721 52.037 -0.026 0.000 0.616 113 A CB -0.543 18.456 19.000 -0.002 0.000 0.823 113 A HN 0.530 nan 8.150 nan 0.000 0.442 114 R N -1.671 118.697 120.500 -0.220 0.000 2.235 114 R HA -0.048 4.257 4.340 -0.059 0.000 0.213 114 R C 0.983 176.935 176.300 -0.580 0.000 1.059 114 R CA 1.489 57.364 56.100 -0.375 0.000 0.997 114 R CB -0.497 29.560 30.300 -0.404 0.000 0.884 114 R HN 0.598 nan 8.270 nan 0.000 0.462 115 H N 0.448 119.337 119.070 -0.301 0.000 2.586 115 H HA 0.097 4.618 4.556 -0.059 0.000 0.273 115 H C -0.033 175.209 175.328 -0.143 0.000 0.997 115 H CA 0.109 55.992 56.048 -0.275 0.000 1.177 115 H CB 0.213 29.691 29.762 -0.473 0.000 1.471 115 H HN 0.267 nan 8.280 nan 0.000 0.538 116 N N 0.919 119.586 118.700 -0.054 0.000 2.721 116 N HA -0.190 4.515 4.740 -0.059 0.000 0.249 116 N C -0.903 174.614 175.510 0.011 0.000 1.072 116 N CA 0.145 53.183 53.050 -0.020 0.000 0.710 116 N CB -1.721 36.752 38.487 -0.023 0.000 0.993 116 N HN 0.336 nan 8.380 nan 0.000 0.547 117 I N 0.945 121.534 120.570 0.032 0.000 2.395 117 I HA 0.286 4.420 4.170 -0.059 0.000 0.289 117 I C -1.601 174.530 176.117 0.025 0.000 1.023 117 I CA -1.965 59.364 61.300 0.049 0.000 1.350 117 I CB 0.982 39.050 38.000 0.112 0.000 1.409 117 I HN 0.058 nan 8.210 nan 0.000 0.507 118 P HA 0.083 nan 4.420 nan 0.000 0.267 118 P C -0.764 176.515 177.300 -0.035 0.000 1.205 118 P CA 0.157 63.245 63.100 -0.020 0.000 0.765 118 P CB 0.780 32.456 31.700 -0.039 0.000 0.828 119 S N 1.065 116.753 115.700 -0.019 0.000 2.656 119 S HA 0.614 5.048 4.470 -0.059 0.000 0.265 119 S C -1.071 173.539 174.600 0.016 0.000 1.132 119 S CA -1.017 57.170 58.200 -0.021 0.000 0.819 119 S CB 0.464 63.663 63.200 -0.001 0.000 1.119 119 S HN 0.504 nan 8.310 nan 0.000 0.476 120 A N 0.648 123.487 122.820 0.030 0.000 2.450 120 A HA 0.525 4.809 4.320 -0.059 0.000 0.255 120 A C 0.348 178.033 177.584 0.168 0.000 1.096 120 A CA -0.292 51.792 52.037 0.078 0.000 0.778 120 A CB -0.464 18.578 19.000 0.071 0.000 1.031 120 A HN 0.680 nan 8.150 nan 0.000 0.494 121 E N 0.533 120.832 120.200 0.166 0.000 2.398 121 E HA 0.396 4.711 4.350 -0.059 0.000 0.263 121 E C -0.830 175.961 176.600 0.317 0.000 1.046 121 E CA 0.525 57.046 56.400 0.202 0.000 0.908 121 E CB 0.561 30.350 29.700 0.149 0.000 0.963 121 E HN 0.691 nan 8.360 nan 0.000 0.431 122 Y N -1.218 119.151 120.300 0.114 0.000 2.609 122 Y HA 0.489 5.003 4.550 -0.059 0.000 0.336 122 Y C -1.409 174.481 175.900 -0.015 0.000 1.129 122 Y CA -1.223 56.936 58.100 0.098 0.000 1.040 122 Y CB 1.470 39.961 38.460 0.052 0.000 1.310 122 Y HN 0.208 nan 8.280 nan 0.000 0.460 123 Q N 1.903 121.600 119.800 -0.171 0.000 2.353 123 Q HA 0.363 4.667 4.340 -0.059 0.000 0.275 123 Q C -1.795 173.909 176.000 -0.494 0.000 1.029 123 Q CA -0.886 54.574 55.803 -0.572 0.000 0.848 123 Q CB 2.677 30.807 28.738 -1.013 0.000 1.390 123 Q HN 0.841 nan 8.270 nan 0.000 0.401 124 N N 1.339 119.696 118.700 -0.572 0.000 2.487 124 N HA 0.671 5.376 4.740 -0.059 0.000 0.292 124 N C -0.870 174.184 175.510 -0.761 0.000 1.108 124 N CA 0.050 52.871 53.050 -0.381 0.000 0.956 124 N CB 0.920 39.319 38.487 -0.148 0.000 1.176 124 N HN 0.314 nan 8.380 nan 0.000 0.484 125 F N -1.251 118.682 119.950 -0.028 0.000 2.591 125 F HA 0.273 4.764 4.527 -0.059 0.000 0.309 125 F C 1.192 176.999 175.800 0.011 0.000 1.098 125 F CA -0.803 57.182 58.000 -0.025 0.000 0.937 125 F CB 1.989 40.972 39.000 -0.030 0.000 1.250 125 F HN 0.454 nan 8.300 nan 0.000 0.447 126 T N -3.795 110.879 114.554 0.201 0.000 2.971 126 T HA 0.100 4.414 4.350 -0.059 0.000 0.252 126 T C -0.020 174.760 174.700 0.134 0.000 1.022 126 T CA 0.025 62.211 62.100 0.143 0.000 0.980 126 T CB 0.187 69.105 68.868 0.083 0.000 1.044 126 T HN 0.521 nan 8.240 nan 0.000 0.501 127 D N 1.508 122.002 120.400 0.156 0.000 2.317 127 D HA 0.208 4.812 4.640 -0.059 0.000 0.234 127 D C 1.062 177.397 176.300 0.058 0.000 1.112 127 D CA -0.258 53.803 54.000 0.101 0.000 0.840 127 D CB 2.305 43.162 40.800 0.095 0.000 1.078 127 D HN -0.031 nan 8.370 nan 0.000 0.486 128 V N 4.838 124.773 119.914 0.035 0.000 2.515 128 V HA -0.164 3.920 4.120 -0.059 0.000 0.250 128 V C 1.916 177.984 176.094 -0.043 0.000 1.058 128 V CA 1.596 63.893 62.300 -0.004 0.000 1.064 128 V CB -0.127 31.713 31.823 0.028 0.000 0.675 128 V HN 0.525 nan 8.190 nan 0.000 0.461 129 E N 0.302 120.492 120.200 -0.017 0.000 2.107 129 E HA -0.077 4.237 4.350 -0.059 0.000 0.191 129 E C 2.286 178.857 176.600 -0.048 0.000 0.982 129 E CA 1.331 57.717 56.400 -0.024 0.000 0.809 129 E CB -0.531 29.168 29.700 -0.001 0.000 0.756 129 E HN 0.652 nan 8.360 nan 0.000 0.459 130 A N 1.615 124.416 122.820 -0.031 0.000 1.933 130 A HA -0.074 4.210 4.320 -0.059 0.000 0.218 130 A C 2.412 179.790 177.584 -0.344 0.000 1.175 130 A CA 1.955 53.983 52.037 -0.016 0.000 0.628 130 A CB -0.496 18.619 19.000 0.191 0.000 0.814 130 A HN 0.258 nan 8.150 nan 0.000 0.444 131 A N -0.318 122.117 122.820 -0.643 0.000 1.898 131 A HA 0.009 4.294 4.320 -0.059 0.000 0.216 131 A C 2.162 179.473 177.584 -0.454 0.000 1.181 131 A CA 1.409 52.767 52.037 -1.131 0.000 0.620 131 A CB -0.572 17.983 19.000 -0.741 0.000 0.819 131 A HN 0.457 nan 8.150 nan 0.000 0.442 132 L N -0.742 120.343 121.223 -0.230 0.000 2.046 132 L HA -0.184 4.121 4.340 -0.059 0.000 0.208 132 L C 3.084 179.912 176.870 -0.071 0.000 1.077 132 L CA 1.015 55.788 54.840 -0.111 0.000 0.747 132 L CB -0.501 41.519 42.059 -0.065 0.000 0.896 132 L HN 0.437 nan 8.230 nan 0.000 0.432 133 A N -0.845 121.939 122.820 -0.059 0.000 1.933 133 A HA -0.284 4.001 4.320 -0.059 0.000 0.218 133 A C 2.176 179.783 177.584 0.040 0.000 1.175 133 A CA 1.550 53.585 52.037 -0.004 0.000 0.628 133 A CB -0.815 18.197 19.000 0.020 0.000 0.814 133 A HN 0.466 nan 8.150 nan 0.000 0.444 134 Y N 0.865 121.096 120.300 -0.114 0.000 2.163 134 Y HA -0.162 4.352 4.550 -0.060 0.000 0.288 134 Y C 2.494 178.373 175.900 -0.035 0.000 1.136 134 Y CA 2.157 60.235 58.100 -0.037 0.000 1.147 134 Y CB -0.199 38.270 38.460 0.015 0.000 0.987 134 Y HN 0.200 nan 8.280 nan 0.000 0.509 135 V N -1.202 118.725 119.914 0.022 0.000 2.626 135 V HA -0.150 3.934 4.120 -0.059 0.000 0.252 135 V C 2.103 178.156 176.094 -0.068 0.000 1.067 135 V CA 1.751 64.027 62.300 -0.040 0.000 1.081 135 V CB -0.683 31.140 31.823 0.001 0.000 0.686 135 V HN 0.281 nan 8.190 nan 0.000 0.468 136 R N -0.048 120.419 120.500 -0.054 0.000 2.092 136 R HA -0.086 4.218 4.340 -0.059 0.000 0.231 136 R C 2.575 178.837 176.300 -0.064 0.000 1.119 136 R CA 1.662 57.733 56.100 -0.048 0.000 0.970 136 R CB -0.458 29.823 30.300 -0.032 0.000 0.864 136 R HN 0.642 nan 8.270 nan 0.000 0.440 137 Q N 0.865 120.615 119.800 -0.084 0.000 2.046 137 Q HA -0.155 4.149 4.340 -0.059 0.000 0.200 137 Q C 1.460 177.377 176.000 -0.139 0.000 0.975 137 Q CA 1.359 57.102 55.803 -0.099 0.000 0.836 137 Q CB 0.241 28.920 28.738 -0.099 0.000 0.896 137 Q HN 0.091 nan 8.270 nan 0.000 0.428 138 K N -0.168 120.097 120.400 -0.226 0.000 2.103 138 K HA 0.056 4.340 4.320 -0.059 0.000 0.204 138 K C 1.021 177.558 176.600 -0.105 0.000 1.052 138 K CA 0.943 57.107 56.287 -0.205 0.000 0.945 138 K CB -0.609 31.700 32.500 -0.318 0.000 0.722 138 K HN 0.407 nan 8.250 nan 0.000 0.443 139 G N 0.628 109.377 108.800 -0.086 0.000 2.814 139 G HA2 -0.109 3.815 3.960 -0.059 0.000 0.677 139 G HA3 -0.109 3.815 3.960 -0.059 0.000 0.677 139 G C -0.329 174.551 174.900 -0.033 0.000 1.429 139 G CA -0.332 44.739 45.100 -0.049 0.000 0.868 139 G HN 0.479 nan 8.290 nan 0.000 0.553 140 A N 0.951 123.756 122.820 -0.026 0.000 2.287 140 A HA 0.859 5.144 4.320 -0.059 0.000 0.273 140 A C -1.297 176.283 177.584 -0.007 0.000 1.091 140 A CA -0.509 51.513 52.037 -0.025 0.000 0.817 140 A CB 0.032 19.007 19.000 -0.042 0.000 1.069 140 A HN 0.821 nan 8.150 nan 0.000 0.492 141 P HA 0.657 nan 4.420 nan 0.000 0.276 141 P C -0.820 176.489 177.300 0.015 0.000 1.244 141 P CA -0.066 62.994 63.100 -0.067 0.000 0.801 141 P CB 0.777 32.360 31.700 -0.195 0.000 1.006 142 I N -0.435 120.122 120.570 -0.022 0.000 2.947 142 I HA 0.289 4.423 4.170 -0.059 0.000 0.301 142 I C -1.638 174.515 176.117 0.061 0.000 1.453 142 I CA -0.961 60.386 61.300 0.078 0.000 0.984 142 I CB 2.044 40.085 38.000 0.069 0.000 1.333 142 I HN -0.063 nan 8.210 nan 0.000 0.475 143 V N 6.164 126.158 119.914 0.134 0.000 2.513 143 V HA 0.570 4.654 4.120 -0.059 0.000 0.299 143 V C -0.508 175.660 176.094 0.123 0.000 1.035 143 V CA -0.598 61.773 62.300 0.119 0.000 0.889 143 V CB 1.635 33.560 31.823 0.169 0.000 0.988 143 V HN 0.301 nan 8.190 nan 0.000 0.440 144 I N 3.945 124.569 120.570 0.089 0.000 2.466 144 I HA 0.593 4.727 4.170 -0.059 0.000 0.289 144 I C -0.323 175.838 176.117 0.074 0.000 1.026 144 I CA -0.794 60.562 61.300 0.094 0.000 1.078 144 I CB 1.746 39.787 38.000 0.068 0.000 1.249 144 I HN 0.600 nan 8.210 nan 0.000 0.429 145 K N 4.161 124.611 120.400 0.083 0.000 2.371 145 K HA 0.920 5.205 4.320 -0.059 0.000 0.251 145 K C -1.000 175.636 176.600 0.059 0.000 0.934 145 K CA -0.682 55.643 56.287 0.063 0.000 0.798 145 K CB 3.330 35.867 32.500 0.063 0.000 1.204 145 K HN 0.792 nan 8.250 nan 0.000 0.427 146 A N 2.060 124.904 122.820 0.040 0.000 2.587 146 A HA 0.535 4.819 4.320 -0.059 0.000 0.293 146 A C -1.586 176.014 177.584 0.027 0.000 1.087 146 A CA -0.866 51.193 52.037 0.036 0.000 0.692 146 A CB 1.255 20.263 19.000 0.015 0.000 1.291 146 A HN 0.630 nan 8.150 nan 0.000 0.407 147 D N -0.352 120.069 120.400 0.035 0.000 2.217 147 D HA 0.590 5.195 4.640 -0.059 0.000 0.248 147 D C 1.010 177.329 176.300 0.031 0.000 1.008 147 D CA 1.073 55.092 54.000 0.032 0.000 0.914 147 D CB 1.649 42.472 40.800 0.039 0.000 1.182 147 D HN 1.442 nan 8.370 nan 0.000 0.451 148 G N 0.038 108.853 108.800 0.024 0.000 2.201 148 G HA2 -0.192 3.733 3.960 -0.059 0.000 0.212 148 G HA3 -0.192 3.733 3.960 -0.059 0.000 0.212 148 G C 0.252 175.157 174.900 0.007 0.000 0.994 148 G CA -0.210 44.905 45.100 0.025 0.000 0.644 148 G HN 0.381 nan 8.290 nan 0.000 0.508 149 L N 0.774 121.995 121.223 -0.003 0.000 2.472 149 L HA 0.786 5.090 4.340 -0.059 0.000 0.256 149 L C 1.396 178.263 176.870 -0.005 0.000 1.111 149 L CA -0.611 54.222 54.840 -0.011 0.000 0.800 149 L CB 0.694 42.740 42.059 -0.020 0.000 1.286 149 L HN 0.284 nan 8.230 nan 0.000 0.479 150 A N 0.400 123.216 122.820 -0.008 0.000 2.386 150 A HA 0.525 4.810 4.320 -0.059 0.000 0.246 150 A C 0.232 177.813 177.584 -0.005 0.000 1.089 150 A CA -0.059 51.974 52.037 -0.006 0.000 0.790 150 A CB 0.093 19.088 19.000 -0.008 0.000 1.042 150 A HN 0.760 nan 8.150 nan 0.000 0.497 151 A N -0.248 122.569 122.820 -0.005 0.000 2.548 151 A HA 0.469 4.754 4.320 -0.059 0.000 0.247 151 A C 1.571 179.151 177.584 -0.007 0.000 1.067 151 A CA 0.852 52.885 52.037 -0.006 0.000 0.757 151 A CB -1.049 17.946 19.000 -0.009 0.000 0.996 151 A HN 2.743 nan 8.150 nan 0.000 0.504 152 G N 1.985 110.782 108.800 -0.005 0.000 2.176 152 G HA2 -0.206 3.719 3.960 -0.059 0.000 0.253 152 G HA3 -0.206 3.719 3.960 -0.059 0.000 0.253 152 G C 0.681 175.580 174.900 -0.002 0.000 0.979 152 G CA 0.577 45.675 45.100 -0.003 0.000 0.641 152 G HN 0.686 nan 8.290 nan 0.000 0.530 153 K N 0.185 120.583 120.400 -0.003 0.000 2.402 153 K HA 0.291 4.575 4.320 -0.059 0.000 0.204 153 K C 2.047 178.645 176.600 -0.003 0.000 1.056 153 K CA 0.651 56.935 56.287 -0.006 0.000 1.069 153 K CB 0.803 33.296 32.500 -0.011 0.000 0.888 153 K HN 0.361 nan 8.250 nan 0.000 0.546 154 G N 0.655 109.456 108.800 0.002 0.000 2.880 154 G HA2 0.083 4.007 3.960 -0.059 0.000 0.209 154 G HA3 0.083 4.007 3.960 -0.059 0.000 0.209 154 G C 0.235 175.145 174.900 0.017 0.000 1.157 154 G CA 0.222 45.327 45.100 0.008 0.000 0.779 154 G HN 0.011 nan 8.290 nan 0.000 0.539 155 V N 1.279 121.204 119.914 0.019 0.000 2.525 155 V HA 0.449 4.533 4.120 -0.059 0.000 0.299 155 V C -0.801 175.306 176.094 0.021 0.000 1.034 155 V CA -0.730 61.587 62.300 0.030 0.000 0.863 155 V CB 1.979 33.825 31.823 0.039 0.000 0.999 155 V HN 0.093 nan 8.190 nan 0.000 0.423 156 I N 4.841 125.423 120.570 0.020 0.000 2.355 156 I HA 0.391 4.525 4.170 -0.059 0.000 0.288 156 I C -0.355 175.759 176.117 -0.005 0.000 0.999 156 I CA -0.810 60.491 61.300 0.002 0.000 1.163 156 I CB 2.068 40.066 38.000 -0.004 0.000 1.316 156 I HN 0.291 nan 8.210 nan 0.000 0.454 157 V N 6.885 126.777 119.914 -0.036 0.000 2.322 157 V HA 0.395 4.480 4.120 -0.059 0.000 0.258 157 V C 0.825 176.823 176.094 -0.160 0.000 1.074 157 V CA -0.297 61.938 62.300 -0.110 0.000 0.909 157 V CB 0.501 32.231 31.823 -0.155 0.000 1.090 157 V HN 0.844 nan 8.190 nan 0.000 0.486 161 Q N 0.366 120.147 119.800 -0.031 0.000 2.084 161 Q HA -0.148 4.157 4.340 -0.059 0.000 0.202 161 Q C 1.880 177.864 176.000 -0.026 0.000 0.978 161 Q CA 2.234 58.020 55.803 -0.028 0.000 0.844 161 Q CB -0.158 28.566 28.738 -0.024 0.000 0.898 161 Q HN 0.810 nan 8.270 nan 0.000 0.426 162 E N 0.064 120.249 120.200 -0.024 0.000 2.077 162 E HA -0.232 4.082 4.350 -0.059 0.000 0.193 162 E C 1.736 178.322 176.600 -0.024 0.000 0.989 162 E CA 1.297 57.683 56.400 -0.022 0.000 0.800 162 E CB 0.060 29.748 29.700 -0.020 0.000 0.746 162 E HN 0.456 nan 8.360 nan 0.000 0.452 163 E N -0.089 120.093 120.200 -0.030 0.000 2.110 163 E HA -0.203 4.112 4.350 -0.059 0.000 0.193 163 E C 1.971 178.554 176.600 -0.028 0.000 0.988 163 E CA 0.877 57.258 56.400 -0.032 0.000 0.804 163 E CB -0.095 29.578 29.700 -0.044 0.000 0.745 163 E HN 0.333 nan 8.360 nan 0.000 0.458 164 A N 1.389 124.193 122.820 -0.028 0.000 1.898 164 A HA -0.215 4.069 4.320 -0.059 0.000 0.216 164 A C 1.916 179.490 177.584 -0.016 0.000 1.181 164 A CA 1.303 53.329 52.037 -0.018 0.000 0.620 164 A CB -0.321 18.669 19.000 -0.017 0.000 0.819 164 A HN 0.148 nan 8.150 nan 0.000 0.442 165 E N -0.806 119.382 120.200 -0.020 0.000 2.072 165 E HA -0.124 4.190 4.350 -0.059 0.000 0.191 165 E C 2.049 178.639 176.600 -0.017 0.000 0.985 165 E CA 1.537 57.925 56.400 -0.021 0.000 0.801 165 E CB -0.331 29.357 29.700 -0.020 0.000 0.750 165 E HN 0.569 nan 8.360 nan 0.000 0.452 166 T N 1.012 115.556 114.554 -0.017 0.000 2.746 166 T HA -0.160 4.154 4.350 -0.059 0.000 0.267 166 T C 2.003 176.694 174.700 -0.014 0.000 1.039 166 T CA 1.252 63.343 62.100 -0.015 0.000 1.142 166 T CB -0.220 68.638 68.868 -0.017 0.000 0.866 166 T HN 0.253 nan 8.240 nan 0.000 0.444 167 A N 0.931 123.743 122.820 -0.013 0.000 1.877 167 A HA -0.069 4.216 4.320 -0.059 0.000 0.216 167 A C 2.592 180.174 177.584 -0.004 0.000 1.186 167 A CA 1.497 53.529 52.037 -0.008 0.000 0.620 167 A CB -1.087 17.912 19.000 -0.002 0.000 0.822 167 A HN 0.346 nan 8.150 nan 0.000 0.443 168 V N 0.554 120.465 119.914 -0.005 0.000 2.295 168 V HA -0.317 3.767 4.120 -0.059 0.000 0.246 168 V C 2.236 178.327 176.094 -0.005 0.000 1.049 168 V CA 2.447 64.742 62.300 -0.008 0.000 1.024 168 V CB -1.160 30.641 31.823 -0.037 0.000 0.648 168 V HN 0.666 nan 8.190 nan 0.000 0.447 169 N N -0.588 118.108 118.700 -0.007 0.000 2.120 169 N HA -0.107 4.597 4.740 -0.059 0.000 0.188 169 N C 0.620 176.132 175.510 0.002 0.000 1.024 169 N CA 0.956 54.008 53.050 0.002 0.000 0.852 169 N CB -0.053 38.434 38.487 0.000 0.000 1.003 169 N HN 0.481 nan 8.380 nan 0.000 0.424 173 A N 0.508 123.388 122.820 0.101 0.000 2.546 173 A HA 0.434 4.719 4.320 -0.059 0.000 0.243 173 A C 1.493 179.207 177.584 0.216 0.000 1.063 173 A CA 1.477 53.583 52.037 0.115 0.000 0.757 173 A CB -0.091 18.937 19.000 0.047 0.000 0.991 173 A HN 0.884 nan 8.150 nan 0.000 0.503 174 G N 2.343 111.249 108.800 0.177 0.000 2.232 174 G HA2 -0.264 3.661 3.960 -0.059 0.000 0.226 174 G HA3 -0.264 3.661 3.960 -0.059 0.000 0.226 174 G C 0.861 175.836 174.900 0.125 0.000 0.996 174 G CA 0.665 45.862 45.100 0.162 0.000 0.626 174 G HN 0.683 nan 8.290 nan 0.000 0.509 175 N N 1.134 119.915 118.700 0.136 0.000 2.216 175 N HA 0.211 4.916 4.740 -0.059 0.000 0.183 175 N C 2.518 178.074 175.510 0.076 0.000 1.017 175 N CA 2.021 55.114 53.050 0.072 0.000 0.861 175 N CB -0.510 38.029 38.487 0.087 0.000 0.986 175 N HN 0.758 nan 8.380 nan 0.000 0.428 176 A N 0.100 122.993 122.820 0.121 0.000 1.835 176 A HA -0.067 4.218 4.320 -0.059 0.000 0.215 176 A C 1.852 179.456 177.584 0.033 0.000 1.199 176 A CA 1.214 53.297 52.037 0.078 0.000 0.615 176 A CB -0.912 18.180 19.000 0.154 0.000 0.838 176 A HN 0.221 nan 8.150 nan 0.000 0.444 177 F N -0.628 119.329 119.950 0.012 0.000 2.387 177 F HA 0.204 4.695 4.527 -0.060 0.000 0.294 177 F C 2.386 178.187 175.800 0.002 0.000 1.093 177 F CA 1.025 59.029 58.000 0.007 0.000 1.420 177 F CB -0.141 38.864 39.000 0.010 0.000 1.086 177 F HN 0.306 nan 8.300 nan 0.000 0.531 178 G N -1.866 107.037 108.800 0.172 0.000 3.192 178 G HA2 0.061 3.985 3.960 -0.059 0.000 0.239 178 G HA3 0.061 3.985 3.960 -0.059 0.000 0.239 178 G C -0.302 174.614 174.900 0.026 0.000 1.084 178 G CA -0.128 45.025 45.100 0.087 0.000 0.784 178 G HN 0.102 nan 8.290 nan 0.000 0.540 179 D N -0.047 120.360 120.400 0.012 0.000 2.697 179 D HA -0.207 4.397 4.640 -0.059 0.000 0.235 179 D C 1.620 177.875 176.300 -0.075 0.000 1.167 179 D CA 0.769 54.755 54.000 -0.025 0.000 0.656 179 D CB -1.213 39.575 40.800 -0.018 0.000 1.025 179 D HN 0.452 nan 8.370 nan 0.000 0.419 180 A N -0.021 122.720 122.820 -0.133 0.000 2.121 180 A HA 0.294 4.579 4.320 -0.059 0.000 0.218 180 A C 2.182 179.503 177.584 -0.438 0.000 1.154 180 A CA 1.763 53.623 52.037 -0.295 0.000 0.679 180 A CB -0.003 18.760 19.000 -0.394 0.000 0.795 180 A HN 1.305 nan 8.150 nan 0.000 0.458 181 G N -1.856 106.758 108.800 -0.310 0.000 2.141 181 G HA2 -0.196 3.728 3.960 -0.059 0.000 0.231 181 G HA3 -0.196 3.728 3.960 -0.059 0.000 0.231 181 G C 0.025 174.847 174.900 -0.129 0.000 0.984 181 G CA 0.198 45.184 45.100 -0.190 0.000 0.660 181 G HN 0.697 nan 8.290 nan 0.000 0.525 182 H N -0.314 118.779 119.070 0.038 0.000 2.546 182 H HA 0.728 5.248 4.556 -0.060 0.000 0.365 182 H C 0.703 176.060 175.328 0.049 0.000 1.220 182 H CA 0.222 56.295 56.048 0.041 0.000 1.386 182 H CB 1.185 30.973 29.762 0.042 0.000 1.510 182 H HN 0.539 nan 8.280 nan 0.000 0.591 183 R N 1.162 121.779 120.500 0.195 0.000 2.604 183 R HA 0.468 4.772 4.340 -0.059 0.000 0.270 183 R C -1.254 175.121 176.300 0.125 0.000 1.052 183 R CA -0.537 55.644 56.100 0.135 0.000 0.902 183 R CB 1.438 31.794 30.300 0.094 0.000 1.233 183 R HN 0.728 nan 8.270 nan 0.000 0.455 184 I N 0.112 120.767 120.570 0.142 0.000 2.892 184 I HA 0.721 4.855 4.170 -0.059 0.000 0.306 184 I C -1.188 175.025 176.117 0.159 0.000 1.078 184 I CA -1.242 60.143 61.300 0.142 0.000 1.032 184 I CB 2.473 40.564 38.000 0.152 0.000 1.229 184 I HN 0.234 nan 8.210 nan 0.000 0.435 185 V N 4.174 124.175 119.914 0.146 0.000 2.495 185 V HA 0.439 4.523 4.120 -0.059 0.000 0.298 185 V C -0.078 176.141 176.094 0.209 0.000 1.031 185 V CA -0.674 61.723 62.300 0.163 0.000 0.871 185 V CB 1.688 33.585 31.823 0.123 0.000 0.988 185 V HN 0.554 nan 8.190 nan 0.000 0.432 186 V N 4.340 124.421 119.914 0.278 0.000 2.370 186 V HA 0.517 4.601 4.120 -0.059 0.000 0.283 186 V C -0.072 176.227 176.094 0.342 0.000 1.023 186 V CA -0.375 62.120 62.300 0.326 0.000 0.857 186 V CB 1.445 33.554 31.823 0.476 0.000 0.985 186 V HN 0.980 nan 8.190 nan 0.000 0.443 187 E N 3.022 123.394 120.200 0.286 0.000 2.293 187 E HA 0.366 4.680 4.350 -0.059 0.000 0.270 187 E C -0.573 176.172 176.600 0.242 0.000 0.879 187 E CA -0.737 55.826 56.400 0.271 0.000 0.756 187 E CB 2.039 31.857 29.700 0.196 0.000 1.208 187 E HN 0.793 nan 8.360 nan 0.000 0.428 188 E N 3.283 123.616 120.200 0.222 0.000 2.452 188 E HA -0.055 4.259 4.350 -0.059 0.000 0.261 188 E C -0.943 175.779 176.600 0.202 0.000 0.987 188 E CA -0.187 56.322 56.400 0.181 0.000 0.926 188 E CB 0.426 30.203 29.700 0.128 0.000 0.934 188 E HN 0.298 nan 8.360 nan 0.000 0.452 189 F N 5.975 125.955 119.950 0.050 0.000 2.472 189 F HA 0.210 4.702 4.527 -0.060 0.000 0.364 189 F C -0.751 175.064 175.800 0.025 0.000 1.090 189 F CA -0.555 57.467 58.000 0.036 0.000 1.188 189 F CB 0.289 39.307 39.000 0.030 0.000 1.105 189 F HN 0.332 nan 8.300 nan 0.000 0.536 190 L N 6.586 127.492 121.223 -0.527 0.000 2.255 190 L HA 0.282 4.586 4.340 -0.059 0.000 0.289 190 L C -0.299 176.076 176.870 -0.825 0.000 1.046 190 L CA -0.556 53.991 54.840 -0.488 0.000 0.816 190 L CB 0.696 42.602 42.059 -0.256 0.000 1.197 190 L HN 0.534 nan 8.230 nan 0.000 0.427 191 D N 1.647 121.633 120.400 -0.690 0.000 2.268 191 D HA 0.784 5.388 4.640 -0.059 0.000 0.249 191 D C 0.353 176.516 176.300 -0.228 0.000 1.008 191 D CA 0.559 54.254 54.000 -0.509 0.000 0.939 191 D CB 2.230 42.867 40.800 -0.271 0.000 1.170 191 D HN 0.647 nan 8.370 nan 0.000 0.468 192 G N 1.250 109.972 108.800 -0.130 0.000 2.250 192 G HA2 0.022 3.946 3.960 -0.059 0.000 0.196 192 G HA3 0.022 3.946 3.960 -0.059 0.000 0.196 192 G C -1.172 173.692 174.900 -0.059 0.000 1.308 192 G CA -0.260 44.794 45.100 -0.077 0.000 1.207 192 G HN 0.610 nan 8.290 nan 0.000 0.505 193 E N 0.304 120.468 120.200 -0.060 0.000 2.272 193 E HA 0.547 4.862 4.350 -0.059 0.000 0.269 193 E C -0.536 176.022 176.600 -0.069 0.000 0.877 193 E CA -0.529 55.837 56.400 -0.056 0.000 0.755 193 E CB 1.650 31.323 29.700 -0.045 0.000 1.192 193 E HN 0.476 nan 8.360 nan 0.000 0.422 194 E N 1.170 121.328 120.200 -0.071 0.000 2.366 194 E HA 0.528 4.843 4.350 -0.059 0.000 0.266 194 E C -0.908 175.646 176.600 -0.078 0.000 1.051 194 E CA -0.360 55.998 56.400 -0.069 0.000 0.884 194 E CB 1.524 31.203 29.700 -0.035 0.000 1.006 194 E HN 0.468 nan 8.360 nan 0.000 0.417 195 A N 1.643 124.419 122.820 -0.072 0.000 2.572 195 A HA 0.520 4.805 4.320 -0.059 0.000 0.295 195 A C -0.996 176.564 177.584 -0.039 0.000 1.072 195 A CA -0.770 51.230 52.037 -0.061 0.000 0.691 195 A CB 1.902 20.882 19.000 -0.033 0.000 1.291 195 A HN 0.434 nan 8.150 nan 0.000 0.404 196 S N 0.647 116.345 115.700 -0.004 0.000 2.429 196 S HA 0.608 5.042 4.470 -0.059 0.000 0.302 196 S C -1.127 173.505 174.600 0.054 0.000 1.115 196 S CA -0.083 58.149 58.200 0.054 0.000 1.095 196 S CB 0.289 63.566 63.200 0.128 0.000 0.987 196 S HN 0.531 nan 8.310 nan 0.000 0.474 197 F N 4.298 124.208 119.950 -0.067 0.000 2.445 197 F HA 0.593 5.085 4.527 -0.059 0.000 0.348 197 F C -0.838 174.955 175.800 -0.010 0.000 1.125 197 F CA -0.729 57.229 58.000 -0.069 0.000 0.983 197 F CB 0.458 39.382 39.000 -0.127 0.000 1.198 197 F HN 0.415 nan 8.300 nan 0.000 0.436 198 I N 7.278 127.763 120.570 -0.142 0.000 2.433 198 I HA 0.575 4.709 4.170 -0.059 0.000 0.292 198 I C -0.648 175.436 176.117 -0.056 0.000 1.001 198 I CA -1.026 60.274 61.300 0.000 0.000 1.119 198 I CB 1.769 39.811 38.000 0.069 0.000 1.289 198 I HN 0.415 nan 8.210 nan 0.000 0.438 202 D N 1.085 121.556 120.400 0.117 0.000 2.395 202 D HA 0.471 5.075 4.640 -0.059 0.000 0.213 202 D C 1.236 177.580 176.300 0.072 0.000 1.110 202 D CA 0.976 55.042 54.000 0.111 0.000 0.835 202 D CB 1.249 42.112 40.800 0.106 0.000 0.965 202 D HN 1.332 nan 8.370 nan 0.000 0.505 203 G N 0.655 109.500 108.800 0.075 0.000 2.561 203 G HA2 -0.280 3.644 3.960 -0.059 0.000 0.203 203 G HA3 -0.280 3.644 3.960 -0.059 0.000 0.203 203 G C 1.027 175.993 174.900 0.109 0.000 1.101 203 G CA 0.181 45.325 45.100 0.073 0.000 0.711 203 G HN 0.364 nan 8.290 nan 0.000 0.511 204 E N 0.145 120.422 120.200 0.128 0.000 2.391 204 E HA 0.191 4.505 4.350 -0.059 0.000 0.206 204 E C 0.245 177.013 176.600 0.281 0.000 0.851 204 E CA -0.205 56.300 56.400 0.175 0.000 1.059 204 E CB 0.466 30.240 29.700 0.123 0.000 1.065 204 E HN 0.391 nan 8.360 nan 0.000 0.512 205 N N 0.705 119.545 118.700 0.233 0.000 2.404 205 N HA 0.387 5.091 4.740 -0.059 0.000 0.297 205 N C -0.962 174.654 175.510 0.176 0.000 1.163 205 N CA -0.334 52.893 53.050 0.295 0.000 0.864 205 N CB 2.625 41.230 38.487 0.198 0.000 1.247 205 N HN -0.201 nan 8.380 nan 0.000 0.510 206 V N 1.487 121.493 119.914 0.154 0.000 2.709 206 V HA 0.419 4.504 4.120 -0.059 0.000 0.308 206 V C -0.817 175.316 176.094 0.066 0.000 1.062 206 V CA -0.794 61.484 62.300 -0.037 0.000 0.901 206 V CB 2.156 33.702 31.823 -0.462 0.000 1.003 206 V HN 0.439 nan 8.190 nan 0.000 0.425 207 L N 7.763 129.022 121.223 0.060 0.000 2.345 207 L HA 0.742 5.046 4.340 -0.059 0.000 0.274 207 L C -2.365 174.569 176.870 0.106 0.000 0.999 207 L CA -1.315 53.585 54.840 0.101 0.000 0.849 207 L CB 1.500 43.610 42.059 0.086 0.000 1.220 207 L HN 0.448 nan 8.230 nan 0.000 0.422 211 T N 0.001 114.307 114.554 -0.412 0.000 2.813 211 T HA 0.723 5.038 4.350 -0.059 0.000 0.297 211 T C 0.463 175.015 174.700 -0.247 0.000 1.036 211 T CA 0.443 62.363 62.100 -0.300 0.000 1.044 211 T CB 0.823 69.591 68.868 -0.166 0.000 0.993 211 T HN 2.253 nan 8.240 nan 0.000 0.535 212 S N 0.196 115.765 115.700 -0.218 0.000 2.596 212 S HA 0.527 4.961 4.470 -0.059 0.000 0.270 212 S C -1.473 172.938 174.600 -0.315 0.000 1.155 212 S CA -1.125 56.907 58.200 -0.280 0.000 0.827 212 S CB 1.919 65.002 63.200 -0.195 0.000 1.130 212 S HN 1.034 nan 8.310 nan 0.000 0.467 213 Q N 0.709 120.195 119.800 -0.524 0.000 2.292 213 Q HA 0.445 4.749 4.340 -0.059 0.000 0.270 213 Q C -1.864 173.978 176.000 -0.263 0.000 1.024 213 Q CA -0.435 55.116 55.803 -0.421 0.000 0.768 213 Q CB 1.646 30.067 28.738 -0.529 0.000 1.250 213 Q HN 0.745 nan 8.270 nan 0.000 0.447 214 D N 1.034 121.358 120.400 -0.128 0.000 2.388 214 D HA 0.273 4.877 4.640 -0.059 0.000 0.254 214 D C -1.204 175.004 176.300 -0.153 0.000 1.111 214 D CA -0.128 53.875 54.000 0.006 0.000 0.993 214 D CB 0.848 41.654 40.800 0.010 0.000 1.118 214 D HN 0.571 nan 8.370 nan 0.000 0.502 215 H N 1.234 120.341 119.070 0.060 0.000 2.736 215 H HA 0.273 4.794 4.556 -0.060 0.000 0.271 215 H C 0.566 175.939 175.328 0.075 0.000 1.184 215 H CA -0.554 55.556 56.048 0.103 0.000 1.378 215 H CB 1.363 31.215 29.762 0.151 0.000 1.428 215 H HN 0.111 nan 8.280 nan 0.000 0.500 216 K N 1.146 121.605 120.400 0.099 0.000 2.167 216 K HA 0.087 4.371 4.320 -0.059 0.000 0.203 216 K C 0.747 177.393 176.600 0.078 0.000 1.052 216 K CA 0.440 56.761 56.287 0.057 0.000 0.956 216 K CB 0.358 32.865 32.500 0.013 0.000 0.735 216 K HN 0.390 nan 8.250 nan 0.000 0.451 217 R N 1.141 121.703 120.500 0.104 0.000 2.594 217 R HA 0.020 4.325 4.340 -0.059 0.000 0.272 217 R C 1.297 177.671 176.300 0.124 0.000 1.074 217 R CA -0.020 56.137 56.100 0.095 0.000 1.105 217 R CB 1.071 31.428 30.300 0.096 0.000 1.008 217 R HN -0.113 nan 8.270 nan 0.000 0.472 218 V N 2.240 122.219 119.914 0.107 0.000 2.626 218 V HA -0.027 4.057 4.120 -0.059 0.000 0.252 218 V C 0.806 177.020 176.094 0.199 0.000 1.067 218 V CA 1.936 64.340 62.300 0.173 0.000 1.081 218 V CB -0.034 31.882 31.823 0.155 0.000 0.686 218 V HN 0.842 nan 8.190 nan 0.000 0.468 219 G N -0.724 108.154 108.800 0.131 0.000 2.417 219 G HA2 0.438 4.362 3.960 -0.059 0.000 0.334 219 G HA3 0.438 4.362 3.960 -0.059 0.000 0.334 219 G C -1.206 173.748 174.900 0.089 0.000 1.150 219 G CA -0.538 44.625 45.100 0.105 0.000 0.923 219 G HN 0.240 nan 8.290 nan 0.000 0.485 220 D N -0.120 120.316 120.400 0.061 0.000 2.478 220 D HA 0.327 4.932 4.640 -0.059 0.000 0.234 220 D C 1.500 177.781 176.300 -0.031 0.000 1.154 220 D CA 1.747 55.753 54.000 0.009 0.000 0.874 220 D CB 0.733 41.520 40.800 -0.021 0.000 1.198 220 D HN 0.961 nan 8.370 nan 0.000 0.455 221 G N 1.976 110.705 108.800 -0.118 0.000 2.198 221 G HA2 -0.331 3.593 3.960 -0.059 0.000 0.260 221 G HA3 -0.331 3.593 3.960 -0.059 0.000 0.260 221 G C -0.106 174.795 174.900 0.000 0.000 1.025 221 G CA 0.291 45.309 45.100 -0.137 0.000 0.769 221 G HN 0.695 nan 8.290 nan 0.000 0.507 222 D N -0.658 119.790 120.400 0.079 0.000 2.746 222 D HA -0.137 4.468 4.640 -0.059 0.000 0.241 222 D C 0.911 177.260 176.300 0.082 0.000 1.140 222 D CA 2.092 56.168 54.000 0.125 0.000 0.707 222 D CB -1.674 39.225 40.800 0.165 0.000 1.034 222 D HN 1.463 nan 8.370 nan 0.000 0.423 223 T N -3.023 111.570 114.554 0.065 0.000 2.930 223 T HA 0.788 5.102 4.350 -0.059 0.000 0.290 223 T C 0.821 175.547 174.700 0.044 0.000 1.052 223 T CA -0.027 62.099 62.100 0.044 0.000 1.017 223 T CB 2.623 71.505 68.868 0.023 0.000 1.137 223 T HN 1.046 nan 8.240 nan 0.000 0.511 224 G N 1.582 110.398 108.800 0.027 0.000 2.741 224 G HA2 -0.012 3.912 3.960 -0.059 0.000 0.222 224 G HA3 -0.012 3.912 3.960 -0.059 0.000 0.222 224 G C -2.946 171.964 174.900 0.017 0.000 1.364 224 G CA -0.538 44.572 45.100 0.017 0.000 0.866 224 G HN 0.854 nan 8.290 nan 0.000 0.555 225 P HA 0.199 nan 4.420 nan 0.000 0.272 225 P C -0.143 177.149 177.300 -0.014 0.000 1.230 225 P CA -0.472 62.620 63.100 -0.013 0.000 0.788 225 P CB 0.492 32.168 31.700 -0.040 0.000 0.949 226 N N 0.125 118.815 118.700 -0.017 0.000 2.482 226 N HA 0.215 4.919 4.740 -0.059 0.000 0.260 226 N C 0.611 176.078 175.510 -0.072 0.000 1.236 226 N CA 0.464 53.502 53.050 -0.020 0.000 0.938 226 N CB 0.341 38.822 38.487 -0.010 0.000 1.128 226 N HN 0.540 nan 8.380 nan 0.000 0.448 227 T N -3.857 110.664 114.554 -0.054 0.000 2.716 227 T HA 0.499 4.813 4.350 -0.059 0.000 0.286 227 T C 1.119 175.811 174.700 -0.014 0.000 1.052 227 T CA -0.524 61.534 62.100 -0.070 0.000 1.024 227 T CB 0.999 69.877 68.868 0.017 0.000 1.349 227 T HN 0.298 nan 8.240 nan 0.000 0.525 228 G N -0.886 107.958 108.800 0.073 0.000 2.509 228 G HA2 0.456 4.381 3.960 -0.059 0.000 0.218 228 G HA3 0.456 4.381 3.960 -0.059 0.000 0.218 228 G C 0.925 175.780 174.900 -0.075 0.000 1.124 228 G CA 0.374 45.462 45.100 -0.020 0.000 0.776 228 G HN 1.648 nan 8.290 nan 0.000 0.547 232 A N 0.024 122.915 122.820 0.119 0.000 2.556 232 A HA 0.993 5.277 4.320 -0.059 0.000 0.294 232 A C -1.193 176.489 177.584 0.164 0.000 1.091 232 A CA -0.736 51.390 52.037 0.147 0.000 0.704 232 A CB 1.556 20.567 19.000 0.018 0.000 1.300 232 A HN 2.162 nan 8.150 nan 0.000 0.406 233 Y N -0.914 119.442 120.300 0.094 0.000 2.609 233 Y HA 0.875 5.389 4.550 -0.060 0.000 0.342 233 Y C -0.325 175.592 175.900 0.028 0.000 1.058 233 Y CA -0.931 57.202 58.100 0.056 0.000 1.055 233 Y CB 1.578 40.079 38.460 0.069 0.000 1.292 233 Y HN 0.862 nan 8.280 nan 0.000 0.476 234 S N 2.970 118.726 115.700 0.094 0.000 2.548 234 S HA 0.693 5.127 4.470 -0.059 0.000 0.276 234 S C -3.169 171.487 174.600 0.093 0.000 1.129 234 S CA -1.555 56.636 58.200 -0.016 0.000 0.931 234 S CB 1.874 65.037 63.200 -0.062 0.000 1.068 234 S HN 0.614 nan 8.310 nan 0.000 0.480 235 P HA 0.456 nan 4.420 nan 0.000 0.280 235 P C -1.428 175.896 177.300 0.039 0.000 1.272 235 P CA -0.684 62.392 63.100 -0.040 0.000 0.819 235 P CB 0.801 32.464 31.700 -0.063 0.000 1.122 236 A N 2.119 124.907 122.820 -0.052 0.000 2.260 236 A HA 0.455 4.739 4.320 -0.059 0.000 0.312 236 A C -1.535 176.086 177.584 0.062 0.000 1.321 236 A CA -1.546 50.480 52.037 -0.018 0.000 0.928 236 A CB -0.142 18.769 19.000 -0.147 0.000 1.158 236 A HN 0.352 nan 8.150 nan 0.000 0.542 237 P HA -0.133 nan 4.420 nan 0.000 0.222 237 P C 1.502 178.833 177.300 0.053 0.000 1.147 237 P CA 0.829 63.976 63.100 0.077 0.000 0.790 237 P CB 0.124 31.872 31.700 0.079 0.000 0.780 238 V N 0.075 120.016 119.914 0.045 0.000 2.594 238 V HA -0.108 3.977 4.120 -0.059 0.000 0.253 238 V C 1.035 177.148 176.094 0.031 0.000 1.069 238 V CA 1.272 63.587 62.300 0.025 0.000 1.082 238 V CB -0.441 31.384 31.823 0.004 0.000 0.680 238 V HN -0.142 nan 8.190 nan 0.000 0.469 239 V N 2.996 122.938 119.914 0.048 0.000 2.223 239 V HA 0.191 4.276 4.120 -0.059 0.000 0.249 239 V C 0.827 176.976 176.094 0.093 0.000 1.233 239 V CA 0.283 62.635 62.300 0.087 0.000 1.131 239 V CB -0.502 31.408 31.823 0.144 0.000 1.298 239 V HN 0.673 nan 8.190 nan 0.000 0.498 240 T N -0.330 114.268 114.554 0.073 0.000 2.726 240 T HA 0.088 4.402 4.350 -0.059 0.000 0.294 240 T C 0.994 175.748 174.700 0.089 0.000 1.013 240 T CA -0.400 61.737 62.100 0.063 0.000 0.996 240 T CB 0.853 69.748 68.868 0.045 0.000 1.016 240 T HN 0.436 nan 8.240 nan 0.000 0.529 241 D N 0.444 120.879 120.400 0.059 0.000 2.123 241 D HA -0.097 4.507 4.640 -0.059 0.000 0.196 241 D C 1.723 178.082 176.300 0.099 0.000 0.992 241 D CA 1.280 55.317 54.000 0.061 0.000 0.833 241 D CB -0.365 40.449 40.800 0.022 0.000 0.954 241 D HN 0.592 nan 8.370 nan 0.000 0.455 242 D N -0.058 120.384 120.400 0.070 0.000 2.117 242 D HA -0.089 4.515 4.640 -0.059 0.000 0.197 242 D C 2.285 178.624 176.300 0.065 0.000 0.987 242 D CA 0.387 54.424 54.000 0.062 0.000 0.829 242 D CB -0.228 40.595 40.800 0.038 0.000 0.961 242 D HN 0.070 nan 8.370 nan 0.000 0.460 243 V N 0.308 120.261 119.914 0.065 0.000 2.427 243 V HA -0.244 3.840 4.120 -0.059 0.000 0.248 243 V C 2.259 178.383 176.094 0.049 0.000 1.051 243 V CA 1.717 64.039 62.300 0.037 0.000 1.048 243 V CB -0.598 31.243 31.823 0.029 0.000 0.666 243 V HN 0.286 nan 8.190 nan 0.000 0.456 244 H N 0.052 119.146 119.070 0.040 0.000 2.319 244 H HA -0.251 4.269 4.556 -0.060 0.000 0.299 244 H C 2.377 177.723 175.328 0.029 0.000 1.092 244 H CA 2.316 58.417 56.048 0.088 0.000 1.302 244 H CB 0.097 29.952 29.762 0.155 0.000 1.373 244 H HN 0.382 nan 8.280 nan 0.000 0.497 245 Q N 0.705 120.640 119.800 0.225 0.000 2.061 245 Q HA -0.148 4.156 4.340 -0.059 0.000 0.204 245 Q C 2.344 178.369 176.000 0.042 0.000 0.984 245 Q CA 1.912 57.806 55.803 0.152 0.000 0.846 245 Q CB -0.078 28.735 28.738 0.126 0.000 0.902 245 Q HN 0.478 nan 8.270 nan 0.000 0.421 246 R N -0.654 119.846 120.500 -0.000 0.000 2.096 246 R HA -0.024 4.280 4.340 -0.059 0.000 0.235 246 R C 0.940 177.167 176.300 -0.122 0.000 1.127 246 R CA 0.797 56.873 56.100 -0.042 0.000 0.968 246 R CB -0.492 29.784 30.300 -0.041 0.000 0.861 246 R HN 0.102 nan 8.270 nan 0.000 0.440 250 Q N 0.485 120.291 119.800 0.010 0.000 2.376 250 Q HA 0.160 4.464 4.340 -0.059 0.000 0.206 250 Q C 1.639 177.637 176.000 -0.004 0.000 0.921 250 Q CA 0.855 56.658 55.803 -0.001 0.000 0.911 250 Q CB 1.648 30.367 28.738 -0.031 0.000 1.032 250 Q HN 0.107 nan 8.270 nan 0.000 0.510 251 V N -0.406 119.479 119.914 -0.047 0.000 2.870 251 V HA -0.039 4.045 4.120 -0.059 0.000 0.232 251 V C 1.818 177.905 176.094 -0.012 0.000 1.161 251 V CA 0.271 62.555 62.300 -0.027 0.000 1.204 251 V CB -0.039 31.714 31.823 -0.117 0.000 1.003 251 V HN 0.179 nan 8.190 nan 0.000 0.499 252 I N -0.486 119.999 120.570 -0.141 0.000 2.193 252 I HA -0.154 3.980 4.170 -0.059 0.000 0.240 252 I C 2.409 178.382 176.117 -0.238 0.000 1.084 252 I CA 1.830 62.983 61.300 -0.246 0.000 1.365 252 I CB -1.109 36.646 38.000 -0.409 0.000 1.064 252 I HN 0.421 nan 8.210 nan 0.000 0.410 253 W N 1.461 122.748 121.300 -0.021 0.000 2.358 253 W HA -0.133 4.492 4.660 -0.058 0.000 0.303 253 W C -0.242 176.269 176.519 -0.014 0.000 1.208 253 W CA 0.712 58.051 57.345 -0.010 0.000 1.274 253 W CB -2.102 27.357 29.460 -0.002 0.000 1.138 253 W HN 0.146 nan 8.180 nan 0.000 0.515 254 P HA -0.142 nan 4.420 nan 0.000 0.217 254 P C 1.453 178.779 177.300 0.044 0.000 1.150 254 P CA 2.335 65.495 63.100 0.099 0.000 0.832 254 P CB -0.229 31.520 31.700 0.081 0.000 0.787 255 T N -0.833 113.767 114.554 0.077 0.000 2.701 255 T HA -0.089 4.225 4.350 -0.059 0.000 0.263 255 T C 1.850 176.543 174.700 -0.012 0.000 1.040 255 T CA 1.278 63.436 62.100 0.096 0.000 1.147 255 T CB -1.030 67.782 68.868 -0.093 0.000 0.865 255 T HN -0.125 nan 8.240 nan 0.000 0.426 256 V N 1.502 121.377 119.914 -0.065 0.000 2.295 256 V HA -0.178 3.906 4.120 -0.059 0.000 0.246 256 V C 2.601 178.746 176.094 0.085 0.000 1.049 256 V CA 1.694 63.978 62.300 -0.028 0.000 1.024 256 V CB -0.572 31.226 31.823 -0.042 0.000 0.648 256 V HN 0.365 nan 8.190 nan 0.000 0.447 257 R N 0.207 120.788 120.500 0.134 0.000 2.092 257 R HA 0.026 4.330 4.340 -0.059 0.000 0.231 257 R C 1.535 177.870 176.300 0.058 0.000 1.119 257 R CA 0.906 57.077 56.100 0.118 0.000 0.970 257 R CB -0.617 29.762 30.300 0.131 0.000 0.864 257 R HN 0.586 nan 8.270 nan 0.000 0.440 261 A N 0.581 123.468 122.820 0.111 0.000 2.019 261 A HA -0.023 4.261 4.320 -0.059 0.000 0.219 261 A C 1.439 179.097 177.584 0.123 0.000 1.164 261 A CA 1.802 53.904 52.037 0.109 0.000 0.644 261 A CB -0.475 18.595 19.000 0.116 0.000 0.805 261 A HN 0.605 nan 8.150 nan 0.000 0.449 262 E N -1.492 118.805 120.200 0.162 0.000 2.489 262 E HA 0.275 4.590 4.350 -0.059 0.000 0.193 262 E C 0.983 177.665 176.600 0.137 0.000 1.057 262 E CA 0.219 56.721 56.400 0.170 0.000 0.866 262 E CB -0.050 29.802 29.700 0.253 0.000 0.916 262 E HN 0.711 nan 8.360 nan 0.000 0.500 263 G N 2.182 111.049 108.800 0.111 0.000 2.136 263 G HA2 -0.219 3.706 3.960 -0.059 0.000 0.242 263 G HA3 -0.219 3.706 3.960 -0.059 0.000 0.242 263 G C -0.043 174.904 174.900 0.079 0.000 0.989 263 G CA -0.169 44.981 45.100 0.084 0.000 0.682 263 G HN 0.176 nan 8.290 nan 0.000 0.522 264 N N 0.475 119.233 118.700 0.098 0.000 2.818 264 N HA 0.324 5.028 4.740 -0.059 0.000 0.301 264 N C 0.529 176.075 175.510 0.060 0.000 1.821 264 N CA -0.316 52.778 53.050 0.073 0.000 0.930 264 N CB 0.407 38.959 38.487 0.108 0.000 1.263 264 N HN 0.437 nan 8.380 nan 0.000 0.487 265 I N 1.113 121.708 120.570 0.041 0.000 2.752 265 I HA -0.139 3.995 4.170 -0.059 0.000 0.289 265 I C 0.278 176.400 176.117 0.008 0.000 1.197 265 I CA 0.419 61.744 61.300 0.043 0.000 1.432 265 I CB 0.146 38.163 38.000 0.028 0.000 1.359 265 I HN 0.248 nan 8.210 nan 0.000 0.571 266 Y N 6.420 126.672 120.300 -0.079 0.000 2.330 266 Y HA 0.427 4.941 4.550 -0.059 0.000 0.336 266 Y C 0.318 176.133 175.900 -0.141 0.000 1.036 266 Y CA -0.457 57.561 58.100 -0.138 0.000 1.125 266 Y CB 1.228 39.579 38.460 -0.182 0.000 1.194 266 Y HN 0.641 nan 8.280 nan 0.000 0.469 267 T N 2.143 116.351 114.554 -0.576 0.000 2.906 267 T HA 0.887 5.201 4.350 -0.059 0.000 0.295 267 T C -0.074 174.167 174.700 -0.765 0.000 1.061 267 T CA -0.186 61.656 62.100 -0.430 0.000 1.000 267 T CB 1.509 70.193 68.868 -0.307 0.000 1.103 267 T HN 1.423 nan 8.240 nan 0.000 0.486 268 G N 0.957 109.224 108.800 -0.889 0.000 2.422 268 G HA2 0.164 4.088 3.960 -0.059 0.000 0.607 268 G HA3 0.164 4.088 3.960 -0.059 0.000 0.607 268 G C -1.071 173.361 174.900 -0.780 0.000 1.270 268 G CA -1.081 43.124 45.100 -1.490 0.000 0.992 268 G HN 0.784 nan 8.290 nan 0.000 0.499 269 F N -0.247 119.445 119.950 -0.430 0.000 2.471 269 F HA 0.579 5.069 4.527 -0.061 0.000 0.353 269 F C 0.784 176.385 175.800 -0.331 0.000 1.113 269 F CA -0.074 57.746 58.000 -0.300 0.000 1.262 269 F CB 1.366 40.055 39.000 -0.517 0.000 1.146 269 F HN 0.457 nan 8.300 nan 0.000 0.578 270 L N 5.220 126.360 121.223 -0.138 0.000 2.343 270 L HA 0.447 4.752 4.340 -0.059 0.000 0.278 270 L C -1.697 175.090 176.870 -0.138 0.000 0.996 270 L CA -0.770 53.955 54.840 -0.192 0.000 0.831 270 L CB 0.495 42.331 42.059 -0.372 0.000 1.232 270 L HN 0.389 nan 8.230 nan 0.000 0.413 271 Y N 4.678 125.099 120.300 0.202 0.000 2.491 271 Y HA 0.698 5.212 4.550 -0.060 0.000 0.334 271 Y C 0.545 176.586 175.900 0.234 0.000 0.969 271 Y CA -0.697 57.532 58.100 0.215 0.000 1.241 271 Y CB 1.123 39.713 38.460 0.218 0.000 1.105 271 Y HN 0.722 nan 8.280 nan 0.000 0.503 272 A N 2.510 125.478 122.820 0.247 0.000 2.260 272 A HA 0.678 4.962 4.320 -0.059 0.000 0.308 272 A C 0.582 177.909 177.584 -0.429 0.000 1.254 272 A CA -0.387 51.608 52.037 -0.070 0.000 0.874 272 A CB 0.092 19.081 19.000 -0.019 0.000 1.153 272 A HN 0.859 nan 8.150 nan 0.000 0.527 273 G N 2.201 110.346 108.800 -1.091 0.000 2.320 273 G HA2 0.533 4.457 3.960 -0.059 0.000 0.300 273 G HA3 0.533 4.457 3.960 -0.059 0.000 0.300 273 G C -0.311 174.117 174.900 -0.786 0.000 1.126 273 G CA -0.290 43.825 45.100 -1.642 0.000 0.896 273 G HN 0.669 nan 8.290 nan 0.000 0.436 277 S N 3.722 119.382 115.700 -0.067 0.000 2.596 277 S HA 0.532 4.966 4.470 -0.059 0.000 0.260 277 S C 1.453 176.032 174.600 -0.034 0.000 1.336 277 S CA 0.280 58.446 58.200 -0.056 0.000 0.993 277 S CB 1.464 64.634 63.200 -0.051 0.000 0.923 277 S HN 0.866 nan 8.310 nan 0.000 0.567 278 A N 0.525 123.331 122.820 -0.023 0.000 2.024 278 A HA -0.063 4.221 4.320 -0.059 0.000 0.220 278 A C 1.424 179.004 177.584 -0.007 0.000 1.164 278 A CA 1.558 53.589 52.037 -0.009 0.000 0.643 278 A CB -0.772 18.228 19.000 0.000 0.000 0.806 278 A HN 0.848 nan 8.150 nan 0.000 0.451 279 D N -1.108 119.286 120.400 -0.010 0.000 2.325 279 D HA 0.299 4.903 4.640 -0.059 0.000 0.225 279 D C 1.159 177.453 176.300 -0.010 0.000 1.096 279 D CA 0.926 54.922 54.000 -0.007 0.000 0.844 279 D CB -0.070 40.726 40.800 -0.006 0.000 0.925 279 D HN 0.573 nan 8.370 nan 0.000 0.513 280 G N 1.198 109.989 108.800 -0.015 0.000 2.137 280 G HA2 -0.241 3.683 3.960 -0.059 0.000 0.237 280 G HA3 -0.241 3.683 3.960 -0.059 0.000 0.237 280 G C 0.106 174.990 174.900 -0.027 0.000 1.002 280 G CA -0.296 44.795 45.100 -0.016 0.000 0.702 280 G HN 0.175 nan 8.290 nan 0.000 0.515 281 Q N 0.343 120.120 119.800 -0.037 0.000 2.271 281 Q HA 0.469 4.773 4.340 -0.059 0.000 0.258 281 Q C -2.379 173.578 176.000 -0.071 0.000 0.936 281 Q CA -1.732 54.043 55.803 -0.048 0.000 0.909 281 Q CB 2.674 31.388 28.738 -0.040 0.000 1.253 281 Q HN 0.372 nan 8.270 nan 0.000 0.440 282 P HA 0.361 nan 4.420 nan 0.000 0.288 282 P C -0.948 176.280 177.300 -0.121 0.000 1.267 282 P CA -0.538 62.488 63.100 -0.123 0.000 0.815 282 P CB 1.571 33.171 31.700 -0.167 0.000 0.989 283 K N 1.228 121.545 120.400 -0.137 0.000 2.378 283 K HA 0.426 4.710 4.320 -0.059 0.000 0.252 283 K C -0.790 175.695 176.600 -0.192 0.000 0.931 283 K CA -1.092 55.113 56.287 -0.137 0.000 0.794 283 K CB 2.337 34.770 32.500 -0.111 0.000 1.181 283 K HN 0.154 nan 8.250 nan 0.000 0.425 284 V N 5.099 124.885 119.914 -0.212 0.000 2.508 284 V HA 0.044 4.129 4.120 -0.059 0.000 0.281 284 V C 1.426 177.359 176.094 -0.268 0.000 1.041 284 V CA 0.233 62.336 62.300 -0.328 0.000 1.016 284 V CB 0.415 31.989 31.823 -0.416 0.000 0.984 284 V HN 0.739 nan 8.190 nan 0.000 0.478 285 I N 3.184 123.566 120.570 -0.313 0.000 2.188 285 I HA 0.055 4.189 4.170 -0.059 0.000 0.237 285 I C 1.014 177.018 176.117 -0.189 0.000 1.073 285 I CA 1.009 62.184 61.300 -0.208 0.000 1.359 285 I CB 0.164 38.059 38.000 -0.173 0.000 1.083 285 I HN 0.869 nan 8.210 nan 0.000 0.412 286 E N -0.358 119.660 120.200 -0.303 0.000 2.416 286 E HA 0.322 4.636 4.350 -0.059 0.000 0.280 286 E C -1.573 174.815 176.600 -0.353 0.000 1.055 286 E CA -0.768 55.516 56.400 -0.195 0.000 0.825 286 E CB 1.117 30.863 29.700 0.076 0.000 1.312 286 E HN -0.140 nan 8.360 nan 0.000 0.452 287 F N 1.606 121.568 119.950 0.019 0.000 2.385 287 F HA 0.524 5.015 4.527 -0.060 0.000 0.360 287 F C 0.369 176.263 175.800 0.157 0.000 1.122 287 F CA -0.339 57.688 58.000 0.045 0.000 1.090 287 F CB 1.303 40.293 39.000 -0.016 0.000 1.150 287 F HN 0.431 nan 8.300 nan 0.000 0.472 288 N N 1.774 120.744 118.700 0.449 0.000 2.555 288 N HA 0.088 4.792 4.740 -0.059 0.000 0.265 288 N C -0.104 175.593 175.510 0.312 0.000 1.135 288 N CA -0.460 52.799 53.050 0.348 0.000 0.925 288 N CB 1.711 40.379 38.487 0.302 0.000 1.662 288 N HN 0.574 nan 8.380 nan 0.000 0.489 289 C N 1.552 120.943 119.300 0.151 0.000 2.430 289 C HA -0.071 4.354 4.460 -0.059 0.000 0.288 289 C C 2.343 177.166 174.990 -0.278 0.000 1.448 289 C CA 0.682 59.645 59.018 -0.090 0.000 1.784 289 C CB -1.600 26.104 27.740 -0.060 0.000 1.776 289 C HN 0.677 nan 8.230 nan 0.000 0.547 290 R N -0.053 120.324 120.500 -0.204 0.000 2.285 290 R HA -0.047 4.258 4.340 -0.059 0.000 0.213 290 R C 1.027 176.998 176.300 -0.549 0.000 1.068 290 R CA 1.471 57.346 56.100 -0.374 0.000 1.004 290 R CB -0.661 29.395 30.300 -0.408 0.000 0.873 290 R HN 0.406 nan 8.270 nan 0.000 0.467 291 F N 0.422 120.296 119.950 -0.127 0.000 2.731 291 F HA 0.347 4.839 4.527 -0.058 0.000 0.304 291 F C 1.843 177.551 175.800 -0.154 0.000 1.133 291 F CA 0.324 58.277 58.000 -0.078 0.000 1.380 291 F CB 0.941 39.961 39.000 0.033 0.000 1.079 291 F HN 0.203 nan 8.300 nan 0.000 0.550 292 G N -1.823 106.736 108.800 -0.401 0.000 3.079 292 G HA2 0.037 3.961 3.960 -0.059 0.000 0.233 292 G HA3 0.037 3.961 3.960 -0.059 0.000 0.233 292 G C -0.555 174.114 174.900 -0.384 0.000 1.062 292 G CA 0.074 44.813 45.100 -0.600 0.000 0.809 292 G HN 0.126 nan 8.290 nan 0.000 0.535 293 D N -0.034 120.181 120.400 -0.310 0.000 2.736 293 D HA 0.295 4.899 4.640 -0.059 0.000 0.243 293 D C -2.425 173.769 176.300 -0.177 0.000 1.304 293 D CA -1.522 52.342 54.000 -0.227 0.000 0.934 293 D CB 3.087 43.753 40.800 -0.225 0.000 1.382 293 D HN -0.054 nan 8.370 nan 0.000 0.571 294 P HA 0.210 nan 4.420 nan 0.000 0.254 294 P C 0.326 177.563 177.300 -0.105 0.000 1.494 294 P CA -0.004 63.023 63.100 -0.122 0.000 0.961 294 P CB 0.717 32.362 31.700 -0.091 0.000 1.493 295 E N -0.271 119.866 120.200 -0.105 0.000 2.150 295 E HA -0.096 4.218 4.350 -0.059 0.000 0.193 295 E C 1.830 178.379 176.600 -0.085 0.000 0.985 295 E CA 1.613 57.967 56.400 -0.077 0.000 0.814 295 E CB -0.945 28.727 29.700 -0.046 0.000 0.752 295 E HN 0.177 nan 8.360 nan 0.000 0.466 296 T N 0.824 115.302 114.554 -0.127 0.000 2.759 296 T HA -0.192 4.122 4.350 -0.059 0.000 0.269 296 T C 1.630 176.231 174.700 -0.164 0.000 1.042 296 T CA 1.372 63.390 62.100 -0.136 0.000 1.140 296 T CB -0.187 68.566 68.868 -0.191 0.000 0.864 296 T HN 0.111 nan 8.240 nan 0.000 0.455 297 Q N 0.726 120.384 119.800 -0.236 0.000 2.002 297 Q HA -0.056 4.249 4.340 -0.059 0.000 0.204 297 Q C -0.267 175.695 176.000 -0.063 0.000 0.988 297 Q CA 1.812 57.413 55.803 -0.336 0.000 0.843 297 Q CB -1.251 27.337 28.738 -0.250 0.000 0.908 297 Q HN 0.437 nan 8.270 nan 0.000 0.420 298 P HA -0.118 nan 4.420 nan 0.000 0.217 298 P C 0.358 177.725 177.300 0.112 0.000 1.151 298 P CA 0.982 64.127 63.100 0.075 0.000 0.828 298 P CB 0.067 31.805 31.700 0.062 0.000 0.788 305 S N 1.761 117.255 115.700 -0.343 0.000 2.589 305 S HA 0.032 4.466 4.470 -0.059 0.000 0.265 305 S C -0.115 174.367 174.600 -0.196 0.000 1.342 305 S CA -0.081 57.962 58.200 -0.261 0.000 1.005 305 S CB 0.794 63.810 63.200 -0.307 0.000 0.909 305 S HN 0.096 nan 8.310 nan 0.000 0.555 306 D N 0.933 121.244 120.400 -0.148 0.000 2.339 306 D HA 0.098 4.703 4.640 -0.059 0.000 0.241 306 D C 0.735 176.969 176.300 -0.110 0.000 1.183 306 D CA -0.475 53.453 54.000 -0.119 0.000 0.859 306 D CB 0.846 41.587 40.800 -0.099 0.000 1.067 306 D HN 0.332 nan 8.370 nan 0.000 0.484 307 L N 5.230 126.398 121.223 -0.091 0.000 2.083 307 L HA -0.161 4.143 4.340 -0.059 0.000 0.209 307 L C 1.947 178.770 176.870 -0.079 0.000 1.083 307 L CA 1.525 56.329 54.840 -0.060 0.000 0.752 307 L CB -0.216 41.843 42.059 -0.001 0.000 0.899 307 L HN 0.371 nan 8.230 nan 0.000 0.433 308 V N -0.112 119.761 119.914 -0.068 0.000 2.295 308 V HA -0.311 3.774 4.120 -0.059 0.000 0.246 308 V C 2.566 178.605 176.094 -0.092 0.000 1.049 308 V CA 2.014 64.275 62.300 -0.066 0.000 1.024 308 V CB -0.759 31.040 31.823 -0.041 0.000 0.648 308 V HN 0.627 nan 8.190 nan 0.000 0.447 309 E N 0.171 120.318 120.200 -0.089 0.000 2.070 309 E HA -0.254 4.061 4.350 -0.059 0.000 0.197 309 E C 2.208 178.734 176.600 -0.123 0.000 1.004 309 E CA 1.834 58.179 56.400 -0.091 0.000 0.805 309 E CB -0.157 29.494 29.700 -0.080 0.000 0.744 309 E HN 0.581 nan 8.360 nan 0.000 0.451 310 L N 0.107 121.241 121.223 -0.149 0.000 2.056 310 L HA -0.184 4.120 4.340 -0.059 0.000 0.207 310 L C 2.852 179.513 176.870 -0.348 0.000 1.078 310 L CA 0.881 55.603 54.840 -0.196 0.000 0.749 310 L CB -0.374 41.584 42.059 -0.167 0.000 0.901 310 L HN 0.373 nan 8.230 nan 0.000 0.433 311 C N -0.407 118.638 119.300 -0.425 0.000 2.440 311 C HA -0.137 4.287 4.460 -0.059 0.000 0.278 311 C C 2.731 177.461 174.990 -0.432 0.000 1.295 311 C CA 0.256 58.830 59.018 -0.740 0.000 1.738 311 C CB -0.659 26.763 27.740 -0.530 0.000 1.987 311 C HN 0.440 nan 8.230 nan 0.000 0.492 312 L N 1.872 122.965 121.223 -0.216 0.000 2.046 312 L HA -0.077 4.228 4.340 -0.059 0.000 0.208 312 L C 2.609 179.423 176.870 -0.093 0.000 1.077 312 L CA 2.339 57.115 54.840 -0.106 0.000 0.747 312 L CB -0.819 41.201 42.059 -0.065 0.000 0.896 312 L HN 0.274 nan 8.230 nan 0.000 0.432 313 A N -0.659 122.091 122.820 -0.117 0.000 1.933 313 A HA -0.105 4.180 4.320 -0.059 0.000 0.218 313 A C 2.307 179.852 177.584 -0.065 0.000 1.175 313 A CA 1.502 53.493 52.037 -0.077 0.000 0.628 313 A CB -1.560 17.395 19.000 -0.075 0.000 0.814 313 A HN 0.533 nan 8.150 nan 0.000 0.444 314 G N -0.788 107.920 108.800 -0.153 0.000 2.470 314 G HA2 -0.114 3.810 3.960 -0.059 0.000 0.220 314 G HA3 -0.114 3.810 3.960 -0.059 0.000 0.220 314 G C 1.512 176.504 174.900 0.154 0.000 1.121 314 G CA 1.784 46.865 45.100 -0.033 0.000 0.766 314 G HN 0.738 nan 8.290 nan 0.000 0.553 315 T N -3.048 111.557 114.554 0.084 0.000 3.081 315 T HA 0.186 4.500 4.350 -0.059 0.000 0.250 315 T C 1.752 176.483 174.700 0.052 0.000 1.100 315 T CA 0.376 62.537 62.100 0.101 0.000 1.038 315 T CB 0.200 69.124 68.868 0.094 0.000 0.962 315 T HN 0.343 nan 8.240 nan 0.000 0.516 316 Q N 0.345 120.164 119.800 0.032 0.000 2.194 316 Q HA 0.398 4.703 4.340 -0.059 0.000 0.214 316 Q C 1.220 177.236 176.000 0.026 0.000 0.838 316 Q CA 0.002 55.818 55.803 0.022 0.000 0.972 316 Q CB 0.854 29.597 28.738 0.009 0.000 1.131 316 Q HN 0.636 nan 8.270 nan 0.000 0.498 317 G N 2.057 110.879 108.800 0.038 0.000 2.160 317 G HA2 -0.310 3.614 3.960 -0.059 0.000 0.251 317 G HA3 -0.310 3.614 3.960 -0.059 0.000 0.251 317 G C 0.431 175.355 174.900 0.040 0.000 1.008 317 G CA 0.495 45.621 45.100 0.044 0.000 0.724 317 G HN 0.277 nan 8.290 nan 0.000 0.514 318 K N -0.635 119.782 120.400 0.029 0.000 2.537 318 K HA 0.429 4.713 4.320 -0.059 0.000 0.206 318 K C 2.040 178.654 176.600 0.023 0.000 1.041 318 K CA -0.424 55.877 56.287 0.022 0.000 1.090 318 K CB 0.263 32.767 32.500 0.007 0.000 0.833 318 K HN 0.367 nan 8.250 nan 0.000 0.493 319 L N 1.707 122.952 121.223 0.038 0.000 2.201 319 L HA -0.191 4.114 4.340 -0.059 0.000 0.212 319 L C 2.011 178.920 176.870 0.065 0.000 1.105 319 L CA 0.908 55.772 54.840 0.040 0.000 0.775 319 L CB -0.465 41.627 42.059 0.055 0.000 0.913 319 L HN 0.401 nan 8.230 nan 0.000 0.440 320 N N 0.291 119.039 118.700 0.079 0.000 2.520 320 N HA -0.216 4.489 4.740 -0.059 0.000 0.185 320 N C 1.065 176.611 175.510 0.060 0.000 1.068 320 N CA 1.001 54.103 53.050 0.087 0.000 0.911 320 N CB -0.199 38.340 38.487 0.087 0.000 0.961 320 N HN 0.492 nan 8.380 nan 0.000 0.446 321 E N -0.556 119.669 120.200 0.041 0.000 2.479 321 E HA 0.110 4.424 4.350 -0.059 0.000 0.193 321 E C -0.164 176.448 176.600 0.020 0.000 1.049 321 E CA 0.130 56.546 56.400 0.026 0.000 0.870 321 E CB 0.384 30.092 29.700 0.015 0.000 0.944 321 E HN 0.217 nan 8.360 nan 0.000 0.492 322 K N 1.166 121.581 120.400 0.025 0.000 2.267 322 K HA 0.355 4.640 4.320 -0.059 0.000 0.246 322 K C 0.107 176.726 176.600 0.032 0.000 0.954 322 K CA -0.398 55.897 56.287 0.013 0.000 0.824 322 K CB 1.896 34.392 32.500 -0.006 0.000 1.167 322 K HN -0.009 nan 8.250 nan 0.000 0.431 323 T N -2.706 111.860 114.554 0.019 0.000 2.930 323 T HA 0.607 4.921 4.350 -0.059 0.000 0.290 323 T C -0.131 174.575 174.700 0.011 0.000 1.052 323 T CA -0.823 61.301 62.100 0.040 0.000 1.017 323 T CB 1.409 70.300 68.868 0.039 0.000 1.137 323 T HN 0.450 nan 8.240 nan 0.000 0.511 324 S N 0.471 116.202 115.700 0.052 0.000 2.503 324 S HA 0.684 5.119 4.470 -0.059 0.000 0.301 324 S C -1.468 173.037 174.600 -0.157 0.000 1.087 324 S CA -0.882 57.281 58.200 -0.062 0.000 1.042 324 S CB 1.331 64.626 63.200 0.158 0.000 1.043 324 S HN 0.750 nan 8.310 nan 0.000 0.489 325 D N 0.996 121.102 120.400 -0.490 0.000 2.481 325 D HA 0.465 5.069 4.640 -0.059 0.000 0.244 325 D C -1.431 174.408 176.300 -0.768 0.000 1.057 325 D CA -0.087 53.686 54.000 -0.377 0.000 0.848 325 D CB 1.537 42.227 40.800 -0.185 0.000 1.388 325 D HN 0.652 nan 8.370 nan 0.000 0.475 326 W N 0.435 121.750 121.300 0.026 0.000 3.022 326 W HA 0.177 4.801 4.660 -0.061 0.000 0.335 326 W C 0.090 176.632 176.519 0.038 0.000 1.133 326 W CA -0.819 56.547 57.345 0.035 0.000 1.219 326 W CB 1.043 30.522 29.460 0.032 0.000 1.409 326 W HN 0.113 nan 8.180 nan 0.000 0.507 327 D N 2.567 123.120 120.400 0.255 0.000 2.493 327 D HA -0.084 4.521 4.640 -0.059 0.000 0.240 327 D C 1.318 177.733 176.300 0.193 0.000 1.142 327 D CA 0.528 54.638 54.000 0.183 0.000 0.872 327 D CB 1.062 41.965 40.800 0.171 0.000 1.173 327 D HN 0.751 nan 8.370 nan 0.000 0.467 328 E N 3.516 123.798 120.200 0.136 0.000 2.338 328 E HA -0.143 4.171 4.350 -0.059 0.000 0.197 328 E C 0.105 176.765 176.600 0.100 0.000 1.007 328 E CA 0.516 56.983 56.400 0.113 0.000 0.849 328 E CB 0.200 29.950 29.700 0.082 0.000 0.774 328 E HN 0.321 nan 8.360 nan 0.000 0.506 329 R N 2.181 122.744 120.500 0.105 0.000 2.490 329 R HA 0.236 4.540 4.340 -0.059 0.000 0.280 329 R C -2.170 174.197 176.300 0.111 0.000 1.077 329 R CA -1.912 54.246 56.100 0.096 0.000 1.065 329 R CB 0.414 30.770 30.300 0.094 0.000 1.003 329 R HN 0.170 nan 8.270 nan 0.000 0.470 330 P HA 0.052 nan 4.420 nan 0.000 0.274 330 P C -0.806 176.572 177.300 0.129 0.000 1.246 330 P CA -0.290 62.881 63.100 0.118 0.000 0.795 330 P CB 1.324 33.092 31.700 0.113 0.000 1.006 331 S N 0.548 116.335 115.700 0.146 0.000 2.599 331 S HA 0.766 5.200 4.470 -0.059 0.000 0.287 331 S C -1.480 173.214 174.600 0.156 0.000 1.105 331 S CA -0.811 57.472 58.200 0.138 0.000 0.899 331 S CB 0.614 63.895 63.200 0.136 0.000 1.100 331 S HN 0.463 nan 8.310 nan 0.000 0.482 332 L N 2.380 123.672 121.223 0.115 0.000 2.482 332 L HA 0.855 5.159 4.340 -0.059 0.000 0.263 332 L C -0.458 176.423 176.870 0.020 0.000 0.957 332 L CA -0.238 54.669 54.840 0.113 0.000 0.836 332 L CB 1.839 43.961 42.059 0.105 0.000 1.324 332 L HN 0.834 nan 8.230 nan 0.000 0.406 333 G N 3.287 112.090 108.800 0.004 0.000 2.513 333 G HA2 0.616 4.540 3.960 -0.059 0.000 0.317 333 G HA3 0.616 4.540 3.960 -0.059 0.000 0.317 333 G C -1.662 173.162 174.900 -0.127 0.000 1.277 333 G CA -0.470 44.589 45.100 -0.068 0.000 0.955 333 G HN 0.403 nan 8.290 nan 0.000 0.484 334 V N 2.438 122.213 119.914 -0.232 0.000 2.384 334 V HA 0.307 4.391 4.120 -0.059 0.000 0.287 334 V C 0.312 176.270 176.094 -0.226 0.000 1.020 334 V CA -0.763 61.361 62.300 -0.293 0.000 0.850 334 V CB 1.456 32.921 31.823 -0.596 0.000 0.987 334 V HN 0.562 nan 8.190 nan 0.000 0.436 335 V N 6.384 126.190 119.914 -0.180 0.000 2.555 335 V HA 0.209 4.293 4.120 -0.059 0.000 0.286 335 V C -0.046 175.908 176.094 -0.233 0.000 1.044 335 V CA -0.248 61.939 62.300 -0.188 0.000 1.026 335 V CB 1.167 32.883 31.823 -0.179 0.000 0.981 335 V HN 0.531 nan 8.190 nan 0.000 0.480 336 L N 5.306 126.410 121.223 -0.200 0.000 2.265 336 L HA 0.723 5.028 4.340 -0.059 0.000 0.289 336 L C 0.376 177.156 176.870 -0.150 0.000 1.033 336 L CA 0.264 54.989 54.840 -0.191 0.000 0.814 336 L CB 0.990 43.011 42.059 -0.063 0.000 1.203 336 L HN 0.791 nan 8.230 nan 0.000 0.423 337 A N 2.600 125.197 122.820 -0.371 0.000 2.350 337 A HA 0.946 5.230 4.320 -0.059 0.000 0.318 337 A C -0.483 177.118 177.584 0.028 0.000 1.132 337 A CA -0.490 51.321 52.037 -0.376 0.000 0.811 337 A CB 1.277 19.827 19.000 -0.750 0.000 1.313 337 A HN 0.719 nan 8.150 nan 0.000 0.454 338 A N 0.501 123.417 122.820 0.159 0.000 2.320 338 A HA 0.576 4.860 4.320 -0.059 0.000 0.287 338 A C 0.816 178.736 177.584 0.559 0.000 1.181 338 A CA 0.164 52.457 52.037 0.427 0.000 0.831 338 A CB -0.305 18.842 19.000 0.246 0.000 1.102 338 A HN 1.883 nan 8.150 nan 0.000 0.513 339 G N 0.709 109.831 108.800 0.537 0.000 2.265 339 G HA2 0.473 4.397 3.960 -0.059 0.000 0.240 339 G HA3 0.473 4.397 3.960 -0.059 0.000 0.240 339 G C 1.177 176.242 174.900 0.273 0.000 1.270 339 G CA 0.530 45.819 45.100 0.315 0.000 0.901 339 G HN 2.247 nan 8.290 nan 0.000 0.507 340 G N 1.513 110.399 108.800 0.144 0.000 2.313 340 G HA2 -0.253 3.672 3.960 -0.059 0.000 0.215 340 G HA3 -0.253 3.672 3.960 -0.059 0.000 0.215 340 G C 0.516 175.589 174.900 0.288 0.000 1.023 340 G CA 0.348 45.560 45.100 0.187 0.000 0.626 340 G HN 1.300 nan 8.290 nan 0.000 0.503 341 Y N 4.554 125.039 120.300 0.310 0.000 2.712 341 Y HA 0.405 4.921 4.550 -0.056 0.000 0.333 341 Y C -0.896 175.143 175.900 0.231 0.000 1.225 341 Y CA -0.302 57.953 58.100 0.258 0.000 1.499 341 Y CB 1.110 39.634 38.460 0.106 0.000 1.288 341 Y HN 0.104 nan 8.280 nan 0.000 0.575 342 P HA 0.190 nan 4.420 nan 0.000 0.262 342 P C -0.282 176.949 177.300 -0.115 0.000 1.304 342 P CA 0.513 63.202 63.100 -0.685 0.000 0.859 342 P CB 0.173 31.451 31.700 -0.704 0.000 1.310 343 A N 1.366 124.195 122.820 0.016 0.000 2.896 343 A HA 0.295 4.580 4.320 -0.059 0.000 0.232 343 A C 0.291 177.979 177.584 0.173 0.000 1.809 343 A CA -0.349 51.728 52.037 0.068 0.000 0.855 343 A CB -0.608 18.410 19.000 0.030 0.000 1.773 343 A HN 0.167 nan 8.150 nan 0.000 0.644 344 D N -0.884 119.566 120.400 0.085 0.000 2.372 344 D HA 0.403 5.008 4.640 -0.059 0.000 0.243 344 D C -0.788 175.574 176.300 0.103 0.000 1.121 344 D CA 0.409 54.406 54.000 -0.006 0.000 0.898 344 D CB 0.540 41.308 40.800 -0.054 0.000 1.202 344 D HN 0.566 nan 8.370 nan 0.000 0.428 345 Y N -2.004 118.358 120.300 0.103 0.000 2.609 345 Y HA 0.491 5.004 4.550 -0.063 0.000 0.336 345 Y C -0.564 175.392 175.900 0.094 0.000 1.129 345 Y CA -1.592 56.586 58.100 0.129 0.000 1.040 345 Y CB 0.998 39.581 38.460 0.204 0.000 1.310 345 Y HN 0.395 nan 8.280 nan 0.000 0.460 346 R N 1.760 122.406 120.500 0.244 0.000 2.441 346 R HA 0.420 4.725 4.340 -0.059 0.000 0.284 346 R C -0.993 175.427 176.300 0.199 0.000 1.070 346 R CA -0.275 55.910 56.100 0.142 0.000 1.047 346 R CB 0.882 31.264 30.300 0.136 0.000 1.016 346 R HN 0.916 nan 8.270 nan 0.000 0.477 347 Q N 1.173 121.021 119.800 0.080 0.000 2.301 347 Q HA 0.411 4.715 4.340 -0.059 0.000 0.267 347 Q C 0.142 176.138 176.000 -0.007 0.000 1.035 347 Q CA -0.173 55.659 55.803 0.048 0.000 0.856 347 Q CB 2.144 30.903 28.738 0.036 0.000 1.337 347 Q HN 0.977 nan 8.270 nan 0.000 0.450 348 G N 1.349 110.115 108.800 -0.056 0.000 2.179 348 G HA2 -0.169 3.756 3.960 -0.059 0.000 0.220 348 G HA3 -0.169 3.756 3.960 -0.059 0.000 0.220 348 G C -0.391 174.466 174.900 -0.072 0.000 0.990 348 G CA -0.438 44.626 45.100 -0.061 0.000 0.646 348 G HN 0.617 nan 8.290 nan 0.000 0.517 349 D N 0.807 121.145 120.400 -0.102 0.000 2.389 349 D HA 0.356 4.960 4.640 -0.059 0.000 0.247 349 D C 0.846 177.045 176.300 -0.168 0.000 1.128 349 D CA 0.053 54.006 54.000 -0.078 0.000 0.884 349 D CB 2.059 42.857 40.800 -0.002 0.000 1.194 349 D HN 0.077 nan 8.370 nan 0.000 0.441 350 V N 4.133 123.980 119.914 -0.111 0.000 2.572 350 V HA 0.071 4.155 4.120 -0.059 0.000 0.291 350 V C 0.781 176.675 176.094 -0.333 0.000 1.039 350 V CA -0.175 61.986 62.300 -0.230 0.000 1.055 350 V CB 0.625 32.317 31.823 -0.218 0.000 0.969 350 V HN 0.323 nan 8.190 nan 0.000 0.482 351 I N 5.744 126.118 120.570 -0.326 0.000 2.325 351 I HA 0.345 4.479 4.170 -0.059 0.000 0.291 351 I C 0.131 176.109 176.117 -0.231 0.000 1.019 351 I CA -0.352 60.849 61.300 -0.165 0.000 1.302 351 I CB 0.416 38.317 38.000 -0.166 0.000 1.401 351 I HN 0.603 nan 8.210 nan 0.000 0.485 352 H N 4.126 123.290 119.070 0.156 0.000 2.533 352 H HA 0.341 4.864 4.556 -0.055 0.000 0.343 352 H C 0.949 176.333 175.328 0.093 0.000 1.160 352 H CA -0.113 55.998 56.048 0.105 0.000 1.218 352 H CB 1.974 31.790 29.762 0.090 0.000 1.566 352 H HN 0.873 nan 8.280 nan 0.000 0.522 353 G N 1.612 110.528 108.800 0.194 0.000 2.143 353 G HA2 -0.247 3.678 3.960 -0.059 0.000 0.249 353 G HA3 -0.247 3.678 3.960 -0.059 0.000 0.249 353 G C 0.195 175.142 174.900 0.079 0.000 0.981 353 G CA -0.075 45.093 45.100 0.115 0.000 0.665 353 G HN 0.459 nan 8.290 nan 0.000 0.528 354 L N 1.832 123.105 121.223 0.082 0.000 2.461 354 L HA 0.320 4.624 4.340 -0.059 0.000 0.272 354 L C -0.990 175.912 176.870 0.053 0.000 1.197 354 L CA -1.592 53.285 54.840 0.062 0.000 0.836 354 L CB 0.265 42.374 42.059 0.084 0.000 1.105 354 L HN 0.029 nan 8.230 nan 0.000 0.477 355 P HA 0.040 nan 4.420 nan 0.000 0.271 355 P C -0.560 176.762 177.300 0.037 0.000 1.216 355 P CA -0.193 62.920 63.100 0.021 0.000 0.771 355 P CB 0.826 32.520 31.700 -0.009 0.000 0.864 356 Q N 0.845 120.666 119.800 0.034 0.000 2.269 356 Q HA -0.042 4.262 4.340 -0.059 0.000 0.201 356 Q C 0.467 176.486 176.000 0.032 0.000 0.946 356 Q CA 1.058 56.882 55.803 0.036 0.000 0.877 356 Q CB 0.229 28.985 28.738 0.029 0.000 0.963 356 Q HN 0.606 nan 8.270 nan 0.000 0.472 357 Q N -0.364 119.451 119.800 0.026 0.000 2.421 357 Q HA 0.303 4.607 4.340 -0.059 0.000 0.280 357 Q C -1.212 174.801 176.000 0.020 0.000 1.085 357 Q CA -0.562 55.257 55.803 0.027 0.000 0.807 357 Q CB 2.142 30.897 28.738 0.028 0.000 1.405 357 Q HN 0.018 nan 8.270 nan 0.000 0.419 358 E N 0.958 121.175 120.200 0.030 0.000 2.398 358 E HA 0.217 4.532 4.350 -0.059 0.000 0.263 358 E C -0.564 176.054 176.600 0.030 0.000 1.046 358 E CA -0.132 56.282 56.400 0.024 0.000 0.908 358 E CB 1.023 30.763 29.700 0.066 0.000 0.963 358 E HN 0.375 nan 8.360 nan 0.000 0.431 359 V N -0.067 119.858 119.914 0.018 0.000 3.019 359 V HA 0.420 4.505 4.120 -0.059 0.000 0.317 359 V C -0.206 175.942 176.094 0.090 0.000 1.094 359 V CA -1.175 61.159 62.300 0.056 0.000 1.000 359 V CB 1.612 33.474 31.823 0.064 0.000 1.060 359 V HN 0.612 nan 8.190 nan 0.000 0.443 360 K N 1.453 121.927 120.400 0.124 0.000 2.447 360 K HA 0.054 4.338 4.320 -0.059 0.000 0.281 360 K C 0.036 176.765 176.600 0.216 0.000 1.031 360 K CA 0.844 57.211 56.287 0.134 0.000 1.019 360 K CB -0.192 32.363 32.500 0.091 0.000 0.918 360 K HN 0.924 nan 8.250 nan 0.000 0.476 361 D N 1.382 121.889 120.400 0.178 0.000 3.012 361 D HA -0.156 4.448 4.640 -0.059 0.000 0.222 361 D C -0.222 176.204 176.300 0.209 0.000 1.167 361 D CA 1.678 55.807 54.000 0.215 0.000 0.854 361 D CB -1.154 39.782 40.800 0.227 0.000 1.107 361 D HN 0.776 nan 8.370 nan 0.000 0.421 362 G N -0.870 107.962 108.800 0.053 0.000 2.690 362 G HA2 0.623 4.548 3.960 -0.059 0.000 0.291 362 G HA3 0.623 4.548 3.960 -0.059 0.000 0.291 362 G C -1.406 173.330 174.900 -0.273 0.000 1.403 362 G CA -0.631 44.367 45.100 -0.169 0.000 0.864 362 G HN 0.095 nan 8.290 nan 0.000 0.480 363 K N 0.033 120.162 120.400 -0.452 0.000 2.557 363 K HA 0.512 4.796 4.320 -0.059 0.000 0.257 363 K C -1.342 174.806 176.600 -0.754 0.000 0.933 363 K CA -0.555 55.294 56.287 -0.731 0.000 0.820 363 K CB 2.114 33.817 32.500 -1.329 0.000 1.330 363 K HN 0.436 nan 8.250 nan 0.000 0.432 364 V N 5.532 125.089 119.914 -0.595 0.000 2.334 364 V HA 0.440 4.525 4.120 -0.059 0.000 0.267 364 V C -0.566 175.295 176.094 -0.388 0.000 1.040 364 V CA -0.418 61.651 62.300 -0.386 0.000 0.866 364 V CB -0.269 31.451 31.823 -0.171 0.000 1.019 364 V HN 0.539 nan 8.190 nan 0.000 0.468 365 F N 3.570 123.397 119.950 -0.205 0.000 2.404 365 F HA 0.454 4.941 4.527 -0.067 0.000 0.345 365 F C 0.974 176.843 175.800 0.114 0.000 1.110 365 F CA -0.440 57.442 58.000 -0.197 0.000 1.130 365 F CB 0.545 39.343 39.000 -0.336 0.000 1.129 365 F HN 0.452 nan 8.300 nan 0.000 0.500 366 H N 1.576 120.916 119.070 0.449 0.000 2.487 366 H HA 0.608 5.135 4.556 -0.049 0.000 0.333 366 H C 0.087 175.473 175.328 0.096 0.000 1.114 366 H CA -0.342 55.809 56.048 0.173 0.000 1.310 366 H CB 1.786 31.589 29.762 0.068 0.000 1.462 366 H HN 0.813 nan 8.280 nan 0.000 0.516 367 A N 2.448 125.308 122.820 0.067 0.000 2.336 367 A HA 0.315 4.599 4.320 -0.059 0.000 0.212 367 A C 1.287 178.838 177.584 -0.056 0.000 2.317 367 A CA 0.397 52.423 52.037 -0.018 0.000 1.564 367 A CB -0.671 18.273 19.000 -0.092 0.000 1.096 367 A HN 0.694 nan 8.150 nan 0.000 0.441 368 G N 1.529 110.252 108.800 -0.128 0.000 2.985 368 G HA2 0.453 4.377 3.960 -0.059 0.000 0.282 368 G HA3 0.453 4.377 3.960 -0.059 0.000 0.282 368 G C 0.070 174.874 174.900 -0.161 0.000 0.791 368 G CA 0.774 45.792 45.100 -0.137 0.000 1.934 368 G HN 0.942 nan 8.290 nan 0.000 0.563 369 T N -1.908 112.585 114.554 -0.101 0.000 2.903 369 T HA 0.727 5.041 4.350 -0.059 0.000 0.299 369 T C -0.812 173.846 174.700 -0.070 0.000 1.093 369 T CA -1.073 60.967 62.100 -0.100 0.000 1.002 369 T CB 2.914 71.784 68.868 0.002 0.000 1.127 369 T HN 0.387 nan 8.240 nan 0.000 0.488 370 K N 1.555 121.899 120.400 -0.093 0.000 2.468 370 K HA 0.657 4.941 4.320 -0.059 0.000 0.252 370 K C -1.812 174.722 176.600 -0.109 0.000 0.932 370 K CA -1.142 55.089 56.287 -0.093 0.000 0.794 370 K CB 2.113 34.563 32.500 -0.084 0.000 1.241 370 K HN 0.529 nan 8.250 nan 0.000 0.428 371 L N 4.744 125.891 121.223 -0.127 0.000 2.262 371 L HA 0.372 4.676 4.340 -0.059 0.000 0.288 371 L C -0.735 176.055 176.870 -0.134 0.000 1.035 371 L CA -0.142 54.595 54.840 -0.172 0.000 0.820 371 L CB 0.504 42.420 42.059 -0.238 0.000 1.204 371 L HN 0.855 nan 8.230 nan 0.000 0.424 372 N N 2.982 121.616 118.700 -0.110 0.000 2.405 372 N HA 0.318 5.022 4.740 -0.059 0.000 0.269 372 N C 1.024 176.506 175.510 -0.048 0.000 1.249 372 N CA -0.092 52.918 53.050 -0.068 0.000 0.974 372 N CB 0.213 38.670 38.487 -0.049 0.000 1.204 372 N HN 0.482 nan 8.380 nan 0.000 0.565 373 G N -0.890 107.897 108.800 -0.022 0.000 2.470 373 G HA2 -0.238 3.686 3.960 -0.059 0.000 0.220 373 G HA3 -0.238 3.686 3.960 -0.059 0.000 0.220 373 G C 0.631 175.547 174.900 0.027 0.000 1.121 373 G CA 0.365 45.465 45.100 0.001 0.000 0.766 373 G HN 0.661 nan 8.290 nan 0.000 0.553 374 N N 0.454 119.171 118.700 0.029 0.000 2.313 374 N HA 0.025 4.729 4.740 -0.059 0.000 0.207 374 N C 0.515 176.095 175.510 0.116 0.000 1.141 374 N CA -0.099 52.985 53.050 0.056 0.000 0.830 374 N CB -0.271 38.239 38.487 0.038 0.000 1.008 374 N HN 0.411 nan 8.380 nan 0.000 0.481 375 H N 0.028 119.092 119.070 -0.009 0.000 2.822 375 H HA -0.173 4.358 4.556 -0.041 0.000 0.295 375 H C -0.744 174.576 175.328 -0.013 0.000 1.151 375 H CA 0.778 56.819 56.048 -0.011 0.000 1.151 375 H CB -1.212 28.547 29.762 -0.005 0.000 1.343 375 H HN 0.454 nan 8.280 nan 0.000 0.382 376 E N -0.078 120.137 120.200 0.026 0.000 2.301 376 E HA 0.384 4.699 4.350 -0.059 0.000 0.275 376 E C 0.043 176.591 176.600 -0.085 0.000 1.030 376 E CA -0.527 55.867 56.400 -0.010 0.000 0.852 376 E CB 1.849 31.538 29.700 -0.018 0.000 1.060 376 E HN 0.028 nan 8.360 nan 0.000 0.401 377 V N 3.955 123.815 119.914 -0.092 0.000 2.383 377 V HA 0.231 4.315 4.120 -0.059 0.000 0.275 377 V C 0.037 176.033 176.094 -0.162 0.000 1.036 377 V CA -0.535 61.697 62.300 -0.114 0.000 0.889 377 V CB 0.936 32.725 31.823 -0.057 0.000 0.985 377 V HN 0.469 nan 8.190 nan 0.000 0.459 378 V N 1.928 121.739 119.914 -0.171 0.000 2.815 378 V HA 0.771 4.856 4.120 -0.059 0.000 0.314 378 V C 0.269 176.197 176.094 -0.278 0.000 1.064 378 V CA -0.607 61.564 62.300 -0.216 0.000 0.952 378 V CB 1.806 33.541 31.823 -0.147 0.000 1.020 378 V HN 0.895 nan 8.190 nan 0.000 0.439 379 T N 0.553 114.872 114.554 -0.392 0.000 2.916 379 T HA 0.320 4.634 4.350 -0.059 0.000 0.303 379 T C 0.171 174.744 174.700 -0.212 0.000 1.025 379 T CA 0.438 62.275 62.100 -0.439 0.000 1.142 379 T CB 0.349 68.844 68.868 -0.621 0.000 0.947 379 T HN 1.063 nan 8.240 nan 0.000 0.544 380 N N 0.944 119.544 118.700 -0.167 0.000 2.527 380 N HA 0.395 5.100 4.740 -0.059 0.000 0.279 380 N C -0.314 175.183 175.510 -0.022 0.000 1.571 380 N CA 0.190 53.199 53.050 -0.068 0.000 0.858 380 N CB 0.654 39.093 38.487 -0.079 0.000 1.422 380 N HN 1.225 nan 8.380 nan 0.000 0.491 381 G N -2.305 106.495 108.800 -0.000 0.000 2.316 381 G HA2 0.346 4.271 3.960 -0.059 0.000 0.296 381 G HA3 0.346 4.271 3.960 -0.059 0.000 0.296 381 G C 0.479 175.088 174.900 -0.485 0.000 1.399 381 G CA -0.194 44.878 45.100 -0.047 0.000 0.833 381 G HN 0.085 nan 8.290 nan 0.000 0.565 382 G N -0.771 107.521 108.800 -0.847 0.000 2.394 382 G HA2 0.124 4.048 3.960 -0.059 0.000 0.214 382 G HA3 0.124 4.048 3.960 -0.059 0.000 0.214 382 G C 0.747 174.980 174.900 -1.112 0.000 1.176 382 G CA 0.408 44.661 45.100 -1.413 0.000 0.786 382 G HN 0.592 nan 8.290 nan 0.000 0.533 383 R N 0.037 119.990 120.500 -0.911 0.000 2.229 383 R HA 0.453 4.757 4.340 -0.059 0.000 0.328 383 R C 0.274 176.347 176.300 -0.377 0.000 1.009 383 R CA -0.485 55.237 56.100 -0.631 0.000 0.864 383 R CB 2.195 32.172 30.300 -0.538 0.000 1.085 383 R HN 0.072 nan 8.270 nan 0.000 0.453 384 V N 3.718 123.467 119.914 -0.275 0.000 2.690 384 V HA 0.178 4.262 4.120 -0.059 0.000 0.240 384 V C 0.565 176.531 176.094 -0.213 0.000 1.078 384 V CA 0.751 62.899 62.300 -0.254 0.000 1.102 384 V CB 0.127 31.755 31.823 -0.324 0.000 0.800 384 V HN 0.522 nan 8.190 nan 0.000 0.479 385 L N -0.978 120.157 121.223 -0.147 0.000 2.359 385 L HA 0.600 4.904 4.340 -0.059 0.000 0.256 385 L C -1.360 175.442 176.870 -0.112 0.000 1.026 385 L CA -0.479 54.274 54.840 -0.145 0.000 0.828 385 L CB 2.509 44.475 42.059 -0.156 0.000 1.406 385 L HN 0.055 nan 8.230 nan 0.000 0.413 386 C N 1.968 121.223 119.300 -0.075 0.000 2.407 386 C HA 0.619 5.044 4.460 -0.059 0.000 0.328 386 C C -0.314 174.621 174.990 -0.092 0.000 1.137 386 C CA -0.425 58.548 59.018 -0.074 0.000 1.390 386 C CB 0.483 28.207 27.740 -0.027 0.000 1.989 386 C HN 0.489 nan 8.230 nan 0.000 0.432 387 V N 6.984 126.798 119.914 -0.167 0.000 2.389 387 V HA 0.402 4.486 4.120 -0.059 0.000 0.264 387 V C 0.570 176.530 176.094 -0.223 0.000 1.049 387 V CA 0.414 62.581 62.300 -0.222 0.000 0.932 387 V CB 1.185 32.861 31.823 -0.244 0.000 1.011 387 V HN 0.948 nan 8.190 nan 0.000 0.475 388 T N 4.232 118.648 114.554 -0.230 0.000 2.841 388 T HA 0.827 5.141 4.350 -0.059 0.000 0.283 388 T C -0.164 174.427 174.700 -0.183 0.000 1.000 388 T CA -0.423 61.589 62.100 -0.147 0.000 0.977 388 T CB 1.899 70.753 68.868 -0.024 0.000 0.979 388 T HN 0.909 nan 8.240 nan 0.000 0.446 389 A N 2.670 125.435 122.820 -0.092 0.000 2.539 389 A HA 0.835 5.120 4.320 -0.059 0.000 0.296 389 A C -1.230 176.411 177.584 0.094 0.000 1.073 389 A CA -0.773 51.245 52.037 -0.031 0.000 0.700 389 A CB 1.096 20.053 19.000 -0.071 0.000 1.296 389 A HN 0.759 nan 8.150 nan 0.000 0.405 390 L N 0.892 122.214 121.223 0.166 0.000 2.360 390 L HA 0.801 5.105 4.340 -0.059 0.000 0.271 390 L C 0.833 177.807 176.870 0.173 0.000 1.057 390 L CA 0.062 54.998 54.840 0.161 0.000 0.803 390 L CB 1.927 44.077 42.059 0.152 0.000 1.207 390 L HN 0.974 nan 8.230 nan 0.000 0.445 391 G N -0.247 108.624 108.800 0.119 0.000 2.660 391 G HA2 0.224 4.148 3.960 -0.059 0.000 0.290 391 G HA3 0.224 4.148 3.960 -0.059 0.000 0.290 391 G C -0.109 174.826 174.900 0.058 0.000 1.432 391 G CA -0.338 44.810 45.100 0.080 0.000 0.807 391 G HN 0.628 nan 8.290 nan 0.000 0.485 392 E N -1.088 119.132 120.200 0.034 0.000 2.153 392 E HA -0.026 4.288 4.350 -0.059 0.000 0.194 392 E C 1.118 177.737 176.600 0.033 0.000 0.988 392 E CA 1.714 58.132 56.400 0.030 0.000 0.811 392 E CB 0.107 29.816 29.700 0.015 0.000 0.746 392 E HN 0.614 nan 8.360 nan 0.000 0.466 393 T N -4.246 110.325 114.554 0.030 0.000 2.865 393 T HA 0.289 4.603 4.350 -0.059 0.000 0.294 393 T C 0.987 175.698 174.700 0.018 0.000 1.119 393 T CA -0.477 61.636 62.100 0.022 0.000 1.007 393 T CB 1.560 70.434 68.868 0.010 0.000 1.225 393 T HN -0.176 nan 8.240 nan 0.000 0.515 394 V N 1.237 121.145 119.914 -0.010 0.000 2.392 394 V HA -0.106 3.978 4.120 -0.059 0.000 0.249 394 V C 3.136 179.208 176.094 -0.037 0.000 1.059 394 V CA 2.445 64.711 62.300 -0.056 0.000 1.051 394 V CB -1.596 30.107 31.823 -0.200 0.000 0.658 394 V HN 1.074 nan 8.190 nan 0.000 0.455 395 A N -0.728 122.077 122.820 -0.025 0.000 1.908 395 A HA -0.307 3.977 4.320 -0.059 0.000 0.218 395 A C 2.208 179.809 177.584 0.029 0.000 1.181 395 A CA 2.114 54.150 52.037 -0.001 0.000 0.627 395 A CB -0.462 18.536 19.000 -0.003 0.000 0.818 395 A HN 0.628 nan 8.150 nan 0.000 0.445 396 Q N -0.977 118.843 119.800 0.032 0.000 2.123 396 Q HA 0.015 4.319 4.340 -0.059 0.000 0.199 396 Q C 2.429 178.486 176.000 0.094 0.000 0.966 396 Q CA 1.054 56.887 55.803 0.049 0.000 0.845 396 Q CB -0.324 28.429 28.738 0.026 0.000 0.907 396 Q HN 0.682 nan 8.270 nan 0.000 0.439 397 A N 1.033 123.907 122.820 0.091 0.000 1.902 397 A HA -0.268 4.017 4.320 -0.059 0.000 0.217 397 A C 2.012 179.670 177.584 0.122 0.000 1.181 397 A CA 1.542 53.653 52.037 0.123 0.000 0.623 397 A CB -0.555 18.503 19.000 0.097 0.000 0.818 397 A HN 0.373 nan 8.150 nan 0.000 0.443 398 Q N -0.968 118.896 119.800 0.106 0.000 2.050 398 Q HA -0.258 4.046 4.340 -0.059 0.000 0.202 398 Q C 2.376 178.525 176.000 0.248 0.000 0.980 398 Q CA 1.752 57.655 55.803 0.168 0.000 0.840 398 Q CB -0.247 28.577 28.738 0.144 0.000 0.898 398 Q HN 0.722 nan 8.270 nan 0.000 0.424 399 Q N -0.246 119.660 119.800 0.176 0.000 2.077 399 Q HA -0.231 4.073 4.340 -0.059 0.000 0.206 399 Q C 1.891 178.031 176.000 0.233 0.000 0.989 399 Q CA 1.756 57.664 55.803 0.175 0.000 0.853 399 Q CB -0.511 28.294 28.738 0.111 0.000 0.907 399 Q HN 0.510 nan 8.270 nan 0.000 0.418 400 Y N 0.522 120.854 120.300 0.053 0.000 2.200 400 Y HA -0.080 4.435 4.550 -0.058 0.000 0.290 400 Y C 2.215 178.118 175.900 0.005 0.000 1.137 400 Y CA 1.310 59.425 58.100 0.026 0.000 1.163 400 Y CB -0.816 37.651 38.460 0.012 0.000 0.988 400 Y HN 0.195 nan 8.280 nan 0.000 0.518 401 A N -0.667 122.136 122.820 -0.030 0.000 1.883 401 A HA -0.241 4.044 4.320 -0.059 0.000 0.217 401 A C 2.092 179.539 177.584 -0.229 0.000 1.186 401 A CA 1.913 53.818 52.037 -0.220 0.000 0.624 401 A CB -1.488 17.374 19.000 -0.230 0.000 0.822 401 A HN 0.580 nan 8.150 nan 0.000 0.444 402 Y N -0.347 119.920 120.300 -0.055 0.000 2.293 402 Y HA -0.191 4.325 4.550 -0.057 0.000 0.291 402 Y C 2.704 178.578 175.900 -0.044 0.000 1.137 402 Y CA 1.655 59.724 58.100 -0.051 0.000 1.202 402 Y CB -0.193 38.248 38.460 -0.032 0.000 0.990 402 Y HN 0.477 nan 8.280 nan 0.000 0.537 403 Q N 0.524 120.392 119.800 0.114 0.000 2.084 403 Q HA -0.189 4.115 4.340 -0.059 0.000 0.202 403 Q C 2.013 178.009 176.000 -0.005 0.000 0.978 403 Q CA 1.534 57.385 55.803 0.081 0.000 0.844 403 Q CB -0.263 28.571 28.738 0.161 0.000 0.898 403 Q HN 0.535 nan 8.270 nan 0.000 0.426 404 L N 0.165 121.314 121.223 -0.123 0.000 2.201 404 L HA -0.111 4.193 4.340 -0.059 0.000 0.212 404 L C 2.414 179.205 176.870 -0.132 0.000 1.105 404 L CA 0.818 55.548 54.840 -0.184 0.000 0.775 404 L CB -0.434 41.403 42.059 -0.370 0.000 0.913 404 L HN 0.253 nan 8.230 nan 0.000 0.440 405 A N -0.521 122.225 122.820 -0.125 0.000 2.119 405 A HA -0.165 4.119 4.320 -0.059 0.000 0.216 405 A C 2.101 179.653 177.584 -0.053 0.000 1.152 405 A CA 0.973 52.946 52.037 -0.107 0.000 0.708 405 A CB -0.246 18.666 19.000 -0.147 0.000 0.805 405 A HN 0.366 nan 8.150 nan 0.000 0.460 406 E N -0.112 120.076 120.200 -0.020 0.000 2.065 406 E HA -0.189 4.126 4.350 -0.059 0.000 0.201 406 E C 1.791 178.384 176.600 -0.011 0.000 1.016 406 E CA 1.693 58.092 56.400 -0.001 0.000 0.818 406 E CB -0.382 29.327 29.700 0.016 0.000 0.749 406 E HN 0.503 nan 8.360 nan 0.000 0.453 407 G N -0.523 108.274 108.800 -0.006 0.000 2.985 407 G HA2 0.113 4.037 3.960 -0.059 0.000 0.209 407 G HA3 0.113 4.037 3.960 -0.059 0.000 0.209 407 G C 0.289 175.202 174.900 0.021 0.000 1.165 407 G CA -0.319 44.785 45.100 0.007 0.000 0.776 407 G HN 0.104 nan 8.290 nan 0.000 0.541 408 I N 0.739 121.311 120.570 0.004 0.000 2.352 408 I HA 0.396 4.530 4.170 -0.059 0.000 0.290 408 I C -0.024 176.097 176.117 0.008 0.000 1.036 408 I CA -0.353 60.972 61.300 0.042 0.000 1.336 408 I CB 1.560 39.581 38.000 0.034 0.000 1.407 408 I HN 0.020 nan 8.210 nan 0.000 0.497 409 Q N 6.934 126.801 119.800 0.113 0.000 2.418 409 Q HA 0.613 4.918 4.340 -0.059 0.000 0.282 409 Q C -2.006 174.165 176.000 0.285 0.000 1.044 409 Q CA -0.673 55.148 55.803 0.029 0.000 0.813 409 Q CB 2.217 30.962 28.738 0.013 0.000 1.428 409 Q HN 0.562 nan 8.270 nan 0.000 0.402 410 W N 0.426 121.759 121.300 0.056 0.000 3.059 410 W HA 0.499 5.131 4.660 -0.047 0.000 0.329 410 W C -1.392 175.166 176.519 0.064 0.000 1.246 410 W CA -0.878 56.504 57.345 0.062 0.000 1.190 410 W CB 0.616 30.078 29.460 0.003 0.000 1.423 410 W HN 0.720 nan 8.180 nan 0.000 0.571 411 E N 1.164 121.540 120.200 0.293 0.000 2.328 411 E HA 0.388 4.702 4.350 -0.059 0.000 0.265 411 E C 1.109 177.809 176.600 0.165 0.000 1.057 411 E CA 1.515 58.010 56.400 0.158 0.000 0.916 411 E CB 0.003 29.804 29.700 0.168 0.000 0.993 411 E HN 1.227 nan 8.360 nan 0.000 0.446 412 G N 2.987 111.796 108.800 0.014 0.000 2.176 412 G HA2 -0.277 3.647 3.960 -0.059 0.000 0.232 412 G HA3 -0.277 3.647 3.960 -0.059 0.000 0.232 412 G C 0.287 175.172 174.900 -0.025 0.000 0.986 412 G CA -0.026 45.108 45.100 0.056 0.000 0.643 412 G HN 0.661 nan 8.290 nan 0.000 0.522 413 V N 1.489 121.095 119.914 -0.514 0.000 2.720 413 V HA 0.526 4.610 4.120 -0.059 0.000 0.307 413 V C 0.337 176.325 176.094 -0.177 0.000 1.071 413 V CA 1.179 63.002 62.300 -0.795 0.000 1.199 413 V CB 0.152 31.040 31.823 -1.559 0.000 0.900 413 V HN 1.335 nan 8.190 nan 0.000 0.494 414 F N 5.712 125.509 119.950 -0.254 0.000 2.686 414 F HA 0.841 5.333 4.527 -0.058 0.000 0.311 414 F C -0.595 175.161 175.800 -0.072 0.000 1.128 414 F CA -0.680 57.245 58.000 -0.126 0.000 0.946 414 F CB 0.902 39.872 39.000 -0.050 0.000 1.336 414 F HN 0.767 nan 8.300 nan 0.000 0.457 415 C N 0.302 119.579 119.300 -0.037 0.000 3.239 415 C HA 0.738 5.162 4.460 -0.059 0.000 0.317 415 C C -0.718 174.343 174.990 0.118 0.000 1.310 415 C CA -1.198 57.758 59.018 -0.104 0.000 1.371 415 C CB 1.851 29.550 27.740 -0.069 0.000 1.714 415 C HN 1.230 nan 8.230 nan 0.000 0.473 416 R N 0.919 121.479 120.500 0.101 0.000 2.594 416 R HA 0.284 4.589 4.340 -0.059 0.000 0.272 416 R C 0.562 176.969 176.300 0.179 0.000 1.074 416 R CA -0.280 55.901 56.100 0.135 0.000 1.105 416 R CB 0.615 30.985 30.300 0.116 0.000 1.008 416 R HN 0.628 nan 8.270 nan 0.000 0.472 417 K N 1.301 121.752 120.400 0.085 0.000 2.367 417 K HA -0.007 4.277 4.320 -0.059 0.000 0.194 417 K C 0.251 176.777 176.600 -0.124 0.000 1.027 417 K CA 0.584 56.827 56.287 -0.073 0.000 1.075 417 K CB 0.311 32.736 32.500 -0.125 0.000 0.845 417 K HN 0.603 nan 8.250 nan 0.000 0.529 418 D N 0.027 120.438 120.400 0.019 0.000 2.538 418 D HA 0.024 4.629 4.640 -0.059 0.000 0.231 418 D C 0.228 176.612 176.300 0.139 0.000 1.229 418 D CA -0.421 53.602 54.000 0.039 0.000 0.828 418 D CB 0.040 40.806 40.800 -0.056 0.000 1.035 418 D HN -0.179 nan 8.370 nan 0.000 0.495 419 I N 1.545 122.149 120.570 0.057 0.000 2.741 419 I HA 0.259 4.393 4.170 -0.059 0.000 0.288 419 I C 1.878 177.976 176.117 -0.031 0.000 1.192 419 I CA 1.358 62.508 61.300 -0.250 0.000 1.426 419 I CB -0.050 37.830 38.000 -0.200 0.000 1.367 419 I HN 0.479 nan 8.210 nan 0.000 0.563 420 G N 6.137 114.963 108.800 0.043 0.000 2.176 420 G HA2 -0.361 3.563 3.960 -0.059 0.000 0.232 420 G HA3 -0.361 3.563 3.960 -0.059 0.000 0.232 420 G C 0.748 175.605 174.900 -0.071 0.000 0.986 420 G CA 0.441 45.468 45.100 -0.122 0.000 0.643 420 G HN 0.769 nan 8.290 nan 0.000 0.522 421 Y N 0.984 121.334 120.300 0.083 0.000 2.207 421 Y HA 0.020 4.534 4.550 -0.060 0.000 0.287 421 Y C 2.549 178.475 175.900 0.043 0.000 1.156 421 Y CA 1.794 59.922 58.100 0.046 0.000 1.182 421 Y CB -0.369 38.134 38.460 0.071 0.000 0.979 421 Y HN 0.260 nan 8.280 nan 0.000 0.521 422 R N 0.877 121.073 120.500 -0.506 0.000 2.148 422 R HA 0.028 4.333 4.340 -0.059 0.000 0.223 422 R C 2.435 178.664 176.300 -0.119 0.000 1.088 422 R CA 1.039 56.942 56.100 -0.329 0.000 0.985 422 R CB -0.568 29.514 30.300 -0.363 0.000 0.880 422 R HN 0.588 nan 8.270 nan 0.000 0.451 423 A N 1.081 123.807 122.820 -0.157 0.000 1.935 423 A HA 0.008 4.292 4.320 -0.059 0.000 0.214 423 A C 2.151 179.669 177.584 -0.111 0.000 1.178 423 A CA 0.547 52.498 52.037 -0.143 0.000 0.640 423 A CB -0.224 18.570 19.000 -0.344 0.000 0.825 423 A HN 0.109 nan 8.150 nan 0.000 0.447 424 I N 0.047 120.547 120.570 -0.117 0.000 2.394 424 I HA -0.235 3.900 4.170 -0.059 0.000 0.251 424 I C 2.788 178.900 176.117 -0.007 0.000 1.136 424 I CA 0.945 62.215 61.300 -0.050 0.000 1.425 424 I CB -0.195 37.786 38.000 -0.030 0.000 1.079 424 I HN 0.333 nan 8.210 nan 0.000 0.425 425 A N 0.689 123.518 122.820 0.015 0.000 2.067 425 A HA -0.128 4.157 4.320 -0.059 0.000 0.219 425 A C 2.240 179.836 177.584 0.020 0.000 1.158 425 A CA 1.184 53.243 52.037 0.037 0.000 0.661 425 A CB -0.464 18.578 19.000 0.071 0.000 0.801 425 A HN 0.361 nan 8.150 nan 0.000 0.452 426 R N -1.533 118.971 120.500 0.006 0.000 2.317 426 R HA 0.224 4.529 4.340 -0.059 0.000 0.208 426 R C 1.175 177.479 176.300 0.006 0.000 0.914 426 R CA 0.513 56.617 56.100 0.008 0.000 1.060 426 R CB 0.040 30.345 30.300 0.008 0.000 1.015 426 R HN 0.621 nan 8.270 nan 0.000 0.498 427 G N 1.553 110.353 108.800 0.001 0.000 2.147 427 G HA2 -0.320 3.604 3.960 -0.059 0.000 0.244 427 G HA3 -0.320 3.604 3.960 -0.059 0.000 0.244 427 G C -0.043 174.856 174.900 -0.002 0.000 1.005 427 G CA 0.291 45.392 45.100 0.001 0.000 0.713 427 G HN 0.261 nan 8.290 nan 0.000 0.515 428 K N 0.000 120.393 120.400 -0.011 0.000 2.780 428 K HA 0.000 4.284 4.320 -0.059 0.000 0.191 428 K CA 0.000 56.282 56.287 -0.009 0.000 0.838 428 K CB 0.000 32.501 32.500 0.002 0.000 1.064 428 K HN 0.000 nan 8.250 nan 0.000 0.543