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 1uij_1_F DATA FIRST_RESID 6 DATA SEQUENCE DENNPFYFRS SNSFQTLFEN QNGRIRLLQR FNKRSPQLEN LRDYRIVQFQ DATA SEQUENCE SKPNTILLPH HADADFLLFV LSGRAILTLV NNDDRDSYNL HPGDAQRIPA DATA SEQUENCE GTTYYLVNPH DHQNLKMIWL AIPVNKPGRY DDFFLSSTQA QQSYLQGFSH DATA SEQUENCE NILETSFHSE FEEINRVLFG XXXXXXXQEG VIVELDEPFN LRSRNPIYSN DATA SEQUENCE NFGKFFEITP EKNPQLRDLD IFLSSVDINE GALLLPHFNS KAIVILVINE DATA SEQUENCE GDANIELVGI KXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXPLEVQ DATA SEQUENCE RYRAELSEDD VFVIPAAYPF VVNATSNLNF LAFGINAENN QRNFLAGEKD DATA SEQUENCE NVVRQIERQV QELAFPGSAQ DVERLLKKQR ESYFVDA 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 6 D HA 0.000 nan 4.640 nan 0.000 0.175 6 D C 0.000 176.389 176.300 0.148 0.000 2.045 6 D CA 0.000 54.046 54.000 0.076 0.000 0.868 6 D CB 0.000 40.821 40.800 0.035 0.000 0.688 7 E N 0.569 120.917 120.200 0.247 0.000 2.449 7 E HA -0.280 4.070 4.350 0.000 0.000 0.244 7 E C 0.142 176.788 176.600 0.077 0.000 1.306 7 E CA 1.192 57.681 56.400 0.149 0.000 0.712 7 E CB -1.242 28.527 29.700 0.115 0.000 1.239 7 E HN 0.643 nan 8.360 nan 0.000 0.400 8 N N -0.730 118.024 118.700 0.092 0.000 1.997 8 N HA -0.001 4.739 4.740 0.000 0.000 0.225 8 N C -0.434 175.143 175.510 0.111 0.000 1.383 8 N CA -0.053 53.039 53.050 0.069 0.000 0.770 8 N CB 0.479 39.008 38.487 0.070 0.000 1.178 8 N HN 0.123 nan 8.380 nan 0.000 0.515 9 N N 1.756 120.539 118.700 0.138 0.000 2.621 9 N HA 0.234 4.974 4.740 0.000 0.000 0.237 9 N C -1.936 173.539 175.510 -0.058 0.000 0.997 9 N CA -2.026 51.155 53.050 0.218 0.000 0.918 9 N CB 1.186 39.899 38.487 0.377 0.000 1.122 9 N HN -0.025 nan 8.380 nan 0.000 0.510 10 P HA -0.179 nan 4.420 nan 0.000 0.222 10 P C 0.228 176.993 177.300 -0.892 0.000 1.139 10 P CA 1.145 63.863 63.100 -0.637 0.000 0.790 10 P CB -0.039 31.220 31.700 -0.735 0.000 0.757 11 F N -2.627 117.053 119.950 -0.450 0.000 2.749 11 F HA 0.183 4.710 4.527 0.000 0.000 0.300 11 F C 1.384 176.759 175.800 -0.708 0.000 1.103 11 F CA -0.468 57.143 58.000 -0.648 0.000 1.342 11 F CB -0.570 37.855 39.000 -0.960 0.000 1.098 11 F HN -0.137 nan 8.300 nan 0.000 0.586 12 Y N 0.172 120.210 120.300 -0.437 0.000 2.320 12 Y HA 0.458 5.008 4.550 0.000 0.000 0.334 12 Y C -1.189 174.480 175.900 -0.386 0.000 1.055 12 Y CA -1.075 56.965 58.100 -0.098 0.000 1.143 12 Y CB 0.478 39.036 38.460 0.163 0.000 1.193 12 Y HN -0.128 nan 8.280 nan 0.000 0.477 13 F N 6.462 126.185 119.950 -0.378 0.000 2.564 13 F HA 0.362 4.889 4.527 0.000 0.000 0.368 13 F C -0.053 175.452 175.800 -0.491 0.000 1.127 13 F CA -0.796 56.975 58.000 -0.381 0.000 1.170 13 F CB 0.838 39.734 39.000 -0.173 0.000 1.397 13 F HN 0.448 nan 8.300 nan 0.000 0.493 14 R N 1.270 121.377 120.500 -0.655 0.000 2.421 14 R HA 0.134 4.474 4.340 0.000 0.000 0.305 14 R C 0.936 177.266 176.300 0.051 0.000 1.039 14 R CA 0.267 56.168 56.100 -0.331 0.000 1.003 14 R CB 0.738 30.911 30.300 -0.212 0.000 0.959 14 R HN 0.598 nan 8.270 nan 0.000 0.427 15 S N 2.100 117.899 115.700 0.166 0.000 3.110 15 S HA -0.055 4.415 4.470 0.000 0.000 0.253 15 S C 0.969 175.627 174.600 0.097 0.000 1.074 15 S CA 0.413 58.744 58.200 0.218 0.000 1.201 15 S CB 0.137 63.350 63.200 0.022 0.000 0.889 15 S HN 0.678 nan 8.310 nan 0.000 0.490 16 S N 1.807 117.570 115.700 0.105 0.000 2.665 16 S HA 0.115 4.585 4.470 0.000 0.000 0.240 16 S C 0.875 175.517 174.600 0.071 0.000 1.081 16 S CA 0.409 58.649 58.200 0.066 0.000 0.887 16 S CB -0.233 63.004 63.200 0.062 0.000 0.805 16 S HN 0.780 nan 8.310 nan 0.000 0.486 17 N N 0.023 118.767 118.700 0.075 0.000 2.305 17 N HA 0.377 5.117 4.740 0.000 0.000 0.248 17 N C 0.348 175.890 175.510 0.053 0.000 1.290 17 N CA -0.049 53.033 53.050 0.053 0.000 0.873 17 N CB 0.594 39.096 38.487 0.026 0.000 1.261 17 N HN 0.116 nan 8.380 nan 0.000 0.504 18 S N -0.729 115.039 115.700 0.113 0.000 2.514 18 S HA 0.354 4.824 4.470 0.000 0.000 0.223 18 S C -0.068 174.508 174.600 -0.040 0.000 1.046 18 S CA -0.249 57.985 58.200 0.056 0.000 0.914 18 S CB 0.174 63.430 63.200 0.093 0.000 0.807 18 S HN 0.179 nan 8.310 nan 0.000 0.497 19 F N 2.010 121.943 119.950 -0.029 0.000 2.368 19 F HA 0.652 5.179 4.527 0.000 0.000 0.315 19 F C 0.463 176.228 175.800 -0.057 0.000 1.145 19 F CA -0.627 57.343 58.000 -0.050 0.000 1.095 19 F CB 0.550 39.525 39.000 -0.043 0.000 1.286 19 F HN -0.094 nan 8.300 nan 0.000 0.530 20 Q N -0.067 119.818 119.800 0.142 0.000 2.347 20 Q HA 0.413 4.753 4.340 0.000 0.000 0.271 20 Q C -1.174 174.846 176.000 0.033 0.000 1.064 20 Q CA -0.593 55.230 55.803 0.033 0.000 0.800 20 Q CB 2.201 30.915 28.738 -0.040 0.000 1.304 20 Q HN 0.569 nan 8.270 nan 0.000 0.438 21 T N 3.904 118.445 114.554 -0.022 0.000 2.767 21 T HA 0.239 4.589 4.350 0.000 0.000 0.288 21 T C 0.446 175.054 174.700 -0.154 0.000 0.963 21 T CA -0.355 61.711 62.100 -0.056 0.000 1.019 21 T CB 0.650 69.484 68.868 -0.057 0.000 0.923 21 T HN 0.366 nan 8.240 nan 0.000 0.468 22 L N 2.311 123.411 121.223 -0.204 0.000 2.168 22 L HA 0.434 4.774 4.340 0.000 0.000 0.203 22 L C -0.156 176.124 176.870 -0.984 0.000 1.078 22 L CA 1.303 55.813 54.840 -0.551 0.000 0.780 22 L CB -0.371 41.443 42.059 -0.409 0.000 0.939 22 L HN 0.580 nan 8.230 nan 0.000 0.451 23 F N -1.567 118.376 119.950 -0.012 0.000 2.615 23 F HA 0.503 5.030 4.527 0.000 0.000 0.312 23 F C -0.280 175.485 175.800 -0.060 0.000 1.119 23 F CA -1.135 56.837 58.000 -0.047 0.000 0.979 23 F CB 1.615 40.585 39.000 -0.050 0.000 1.266 23 F HN -0.220 nan 8.300 nan 0.000 0.444 24 E N 2.832 123.093 120.200 0.101 0.000 2.367 24 E HA 0.345 4.695 4.350 0.000 0.000 0.292 24 E C -1.622 174.980 176.600 0.004 0.000 0.900 24 E CA -0.519 55.893 56.400 0.021 0.000 0.807 24 E CB 1.308 30.996 29.700 -0.019 0.000 1.337 24 E HN 0.742 nan 8.360 nan 0.000 0.394 25 N N 1.809 120.502 118.700 -0.011 0.000 3.455 25 N HA 0.090 4.830 4.740 0.000 0.000 0.358 25 N C 0.738 176.230 175.510 -0.030 0.000 1.580 25 N CA -0.284 52.754 53.050 -0.019 0.000 0.692 25 N CB -0.024 38.451 38.487 -0.021 0.000 1.978 25 N HN 0.454 nan 8.380 nan 0.000 0.651 26 Q N -1.044 118.739 119.800 -0.028 0.000 2.297 26 Q HA 0.140 4.480 4.340 0.000 0.000 0.204 26 Q C 0.406 176.385 176.000 -0.034 0.000 0.962 26 Q CA 1.378 57.164 55.803 -0.029 0.000 0.879 26 Q CB -0.565 28.159 28.738 -0.022 0.000 0.947 26 Q HN 0.618 nan 8.270 nan 0.000 0.462 27 N N 0.157 118.836 118.700 -0.035 0.000 2.353 27 N HA 0.203 4.943 4.740 0.000 0.000 0.185 27 N C 0.066 175.536 175.510 -0.066 0.000 1.098 27 N CA 0.140 53.169 53.050 -0.036 0.000 0.872 27 N CB 0.837 39.313 38.487 -0.018 0.000 0.970 27 N HN 0.323 nan 8.380 nan 0.000 0.467 28 G N 0.298 109.044 108.800 -0.090 0.000 2.316 28 G HA2 0.314 4.274 3.960 0.000 0.000 0.296 28 G HA3 0.314 4.274 3.960 0.000 0.000 0.296 28 G C -1.963 172.842 174.900 -0.159 0.000 1.399 28 G CA -0.836 44.160 45.100 -0.172 0.000 0.833 28 G HN 0.032 nan 8.290 nan 0.000 0.565 29 R N -0.857 119.492 120.500 -0.252 0.000 2.740 29 R HA 0.785 5.125 4.340 0.000 0.000 0.273 29 R C -1.581 174.602 176.300 -0.194 0.000 0.998 29 R CA -0.913 55.091 56.100 -0.161 0.000 0.900 29 R CB 1.799 32.012 30.300 -0.145 0.000 1.223 29 R HN 0.492 nan 8.270 nan 0.000 0.466 30 I N 3.488 124.041 120.570 -0.028 0.000 2.534 30 I HA 0.408 4.578 4.170 0.000 0.000 0.286 30 I C -0.606 175.538 176.117 0.046 0.000 1.094 30 I CA -0.695 60.631 61.300 0.044 0.000 1.055 30 I CB 2.054 40.220 38.000 0.277 0.000 1.225 30 I HN 0.503 nan 8.210 nan 0.000 0.435 31 R N 5.694 126.218 120.500 0.041 0.000 2.787 31 R HA 0.746 5.086 4.340 0.000 0.000 0.271 31 R C -1.157 175.301 176.300 0.264 0.000 0.993 31 R CA -0.974 55.211 56.100 0.142 0.000 0.993 31 R CB 2.772 33.148 30.300 0.126 0.000 1.155 31 R HN 0.448 nan 8.270 nan 0.000 0.486 32 L N 3.110 124.470 121.223 0.229 0.000 2.376 32 L HA 0.347 4.687 4.340 0.000 0.000 0.275 32 L C -1.067 175.718 176.870 -0.142 0.000 0.987 32 L CA -1.247 53.653 54.840 0.100 0.000 0.828 32 L CB 1.729 43.814 42.059 0.044 0.000 1.249 32 L HN 0.466 nan 8.230 nan 0.000 0.409 33 L N 4.829 125.787 121.223 -0.442 0.000 2.485 33 L HA 0.118 4.458 4.340 0.000 0.000 0.275 33 L C 0.427 176.938 176.870 -0.598 0.000 1.207 33 L CA 0.424 54.730 54.840 -0.890 0.000 0.855 33 L CB 0.964 42.417 42.059 -1.010 0.000 1.114 33 L HN 0.733 nan 8.230 nan 0.000 0.485 34 Q N 4.796 124.282 119.800 -0.522 0.000 2.540 34 Q HA 0.108 4.448 4.340 0.000 0.000 0.256 34 Q C -0.626 175.092 176.000 -0.471 0.000 1.084 34 Q CA -0.267 55.329 55.803 -0.345 0.000 0.956 34 Q CB 0.229 28.858 28.738 -0.181 0.000 1.303 34 Q HN 0.555 nan 8.270 nan 0.000 0.509 35 R N 1.069 121.392 120.500 -0.294 0.000 2.522 35 R HA 0.005 4.345 4.340 0.000 0.000 0.284 35 R C 0.501 176.666 176.300 -0.226 0.000 1.032 35 R CA 0.007 55.949 56.100 -0.264 0.000 1.049 35 R CB 0.051 30.285 30.300 -0.109 0.000 0.956 35 R HN 0.652 nan 8.270 nan 0.000 0.422 36 F N 2.176 122.067 119.950 -0.098 0.000 2.095 36 F HA -0.266 4.261 4.527 0.000 0.000 0.298 36 F C 2.220 178.022 175.800 0.004 0.000 1.104 36 F CA 2.217 60.186 58.000 -0.050 0.000 1.232 36 F CB -0.562 38.386 39.000 -0.087 0.000 0.987 36 F HN 0.689 nan 8.300 nan 0.000 0.475 37 N N -0.175 118.628 118.700 0.172 0.000 2.106 37 N HA -0.159 4.581 4.740 0.000 0.000 0.188 37 N C 1.682 177.211 175.510 0.031 0.000 1.029 37 N CA 0.826 53.923 53.050 0.079 0.000 0.848 37 N CB -0.328 38.192 38.487 0.056 0.000 1.007 37 N HN -0.008 nan 8.380 nan 0.000 0.423 38 K N 0.591 121.000 120.400 0.014 0.000 2.211 38 K HA -0.056 4.264 4.320 0.000 0.000 0.204 38 K C 2.013 178.605 176.600 -0.013 0.000 1.047 38 K CA 0.536 56.817 56.287 -0.010 0.000 0.935 38 K CB -0.257 32.227 32.500 -0.026 0.000 0.728 38 K HN 0.266 nan 8.250 nan 0.000 0.452 39 R N 0.928 121.436 120.500 0.013 0.000 2.075 39 R HA -0.024 4.316 4.340 0.000 0.000 0.232 39 R C 0.337 176.595 176.300 -0.069 0.000 1.126 39 R CA 0.678 56.777 56.100 -0.001 0.000 0.963 39 R CB -0.035 30.348 30.300 0.137 0.000 0.858 39 R HN 0.119 nan 8.270 nan 0.000 0.435 40 S N -1.977 113.687 115.700 -0.060 0.000 2.602 40 S HA 0.268 4.738 4.470 0.000 0.000 0.301 40 S C -2.519 172.036 174.600 -0.075 0.000 1.091 40 S CA -0.997 57.137 58.200 -0.110 0.000 0.895 40 S CB 1.649 64.704 63.200 -0.242 0.000 1.090 40 S HN -0.113 nan 8.310 nan 0.000 0.449 41 P HA -0.147 nan 4.420 nan 0.000 0.217 41 P C 1.177 178.464 177.300 -0.022 0.000 1.151 41 P CA 1.287 64.373 63.100 -0.024 0.000 0.849 41 P CB 0.075 31.768 31.700 -0.012 0.000 0.787 42 Q N -1.274 118.500 119.800 -0.043 0.000 2.522 42 Q HA -0.097 4.243 4.340 0.000 0.000 0.216 42 Q C 0.814 176.804 176.000 -0.017 0.000 0.986 42 Q CA 0.709 56.506 55.803 -0.011 0.000 0.901 42 Q CB -0.419 28.323 28.738 0.006 0.000 0.954 42 Q HN 0.372 nan 8.270 nan 0.000 0.502 43 L N -0.532 120.671 121.223 -0.033 0.000 3.141 43 L HA 0.150 4.490 4.340 0.000 0.000 0.267 43 L C 1.325 178.201 176.870 0.011 0.000 1.281 43 L CA -0.164 54.666 54.840 -0.017 0.000 1.037 43 L CB 0.279 42.346 42.059 0.013 0.000 1.407 43 L HN 0.123 nan 8.230 nan 0.000 0.566 44 E N 0.823 121.027 120.200 0.008 0.000 2.118 44 E HA -0.192 4.158 4.350 0.000 0.000 0.195 44 E C 1.197 177.811 176.600 0.024 0.000 0.992 44 E CA 1.059 57.470 56.400 0.019 0.000 0.804 44 E CB 0.310 30.017 29.700 0.012 0.000 0.741 44 E HN 0.502 nan 8.360 nan 0.000 0.458 45 N N 0.094 118.801 118.700 0.012 0.000 2.515 45 N HA -0.046 4.694 4.740 0.000 0.000 0.191 45 N C 0.766 176.318 175.510 0.071 0.000 1.182 45 N CA 0.521 53.588 53.050 0.028 0.000 0.879 45 N CB 0.313 38.807 38.487 0.011 0.000 0.984 45 N HN 0.265 nan 8.380 nan 0.000 0.453 46 L N 0.439 121.698 121.223 0.060 0.000 2.808 46 L HA 0.190 4.530 4.340 0.000 0.000 0.246 46 L C 1.961 178.971 176.870 0.235 0.000 1.153 46 L CA -0.054 54.865 54.840 0.131 0.000 0.956 46 L CB 0.221 42.142 42.059 -0.230 0.000 1.270 46 L HN 0.093 nan 8.230 nan 0.000 0.528 47 R N -0.676 119.902 120.500 0.130 0.000 2.200 47 R HA -0.159 4.181 4.340 0.000 0.000 0.234 47 R C 0.548 176.865 176.300 0.028 0.000 1.127 47 R CA 1.595 57.748 56.100 0.089 0.000 0.989 47 R CB -0.343 29.977 30.300 0.034 0.000 0.869 47 R HN 0.231 nan 8.270 nan 0.000 0.459 48 D N -0.593 119.762 120.400 -0.075 0.000 2.339 48 D HA 0.041 4.681 4.640 0.000 0.000 0.217 48 D C -0.348 175.710 176.300 -0.403 0.000 1.050 48 D CA 0.524 54.359 54.000 -0.274 0.000 0.856 48 D CB 0.114 40.650 40.800 -0.441 0.000 0.922 48 D HN 0.196 nan 8.370 nan 0.000 0.518 49 Y N 0.140 120.485 120.300 0.076 0.000 2.496 49 Y HA 0.541 5.091 4.550 0.000 0.000 0.331 49 Y C 0.854 176.872 175.900 0.197 0.000 1.140 49 Y CA -0.683 57.478 58.100 0.102 0.000 1.166 49 Y CB 1.436 39.921 38.460 0.042 0.000 1.249 49 Y HN -0.447 nan 8.280 nan 0.000 0.479 50 R N 1.597 122.287 120.500 0.317 0.000 2.594 50 R HA 0.402 4.742 4.340 0.000 0.000 0.265 50 R C -1.866 174.507 176.300 0.122 0.000 1.070 50 R CA -0.733 55.447 56.100 0.135 0.000 0.909 50 R CB 2.324 32.715 30.300 0.151 0.000 1.243 50 R HN 0.549 nan 8.270 nan 0.000 0.455 51 I N 2.834 123.392 120.570 -0.021 0.000 2.353 51 I HA 0.358 4.528 4.170 0.000 0.000 0.293 51 I C 0.025 176.215 176.117 0.123 0.000 0.992 51 I CA -0.698 60.626 61.300 0.040 0.000 1.268 51 I CB 1.811 39.809 38.000 -0.004 0.000 1.387 51 I HN 0.192 nan 8.210 nan 0.000 0.478 52 V N 6.379 126.430 119.914 0.228 0.000 2.444 52 V HA 0.306 4.426 4.120 0.000 0.000 0.294 52 V C 0.032 176.185 176.094 0.098 0.000 1.022 52 V CA -0.768 61.661 62.300 0.215 0.000 0.850 52 V CB 1.839 33.825 31.823 0.272 0.000 0.992 52 V HN 0.633 nan 8.190 nan 0.000 0.426 53 Q N 4.107 123.992 119.800 0.141 0.000 2.331 53 Q HA 0.429 4.769 4.340 0.000 0.000 0.257 53 Q C -1.586 174.337 176.000 -0.129 0.000 0.957 53 Q CA -0.300 55.505 55.803 0.003 0.000 0.923 53 Q CB 1.506 30.189 28.738 -0.093 0.000 1.212 53 Q HN 0.685 nan 8.270 nan 0.000 0.443 54 F N 3.501 123.211 119.950 -0.400 0.000 2.507 54 F HA 0.460 4.987 4.527 0.000 0.000 0.327 54 F C -1.019 174.658 175.800 -0.207 0.000 1.068 54 F CA -0.324 57.423 58.000 -0.423 0.000 0.965 54 F CB 1.415 39.927 39.000 -0.813 0.000 1.192 54 F HN 0.525 nan 8.300 nan 0.000 0.476 55 Q N 2.736 121.827 119.800 -1.182 0.000 2.541 55 Q HA 0.526 4.866 4.340 0.000 0.000 0.259 55 Q C -2.153 173.355 176.000 -0.821 0.000 0.974 55 Q CA -0.976 54.390 55.803 -0.729 0.000 0.955 55 Q CB 1.426 29.964 28.738 -0.334 0.000 1.517 55 Q HN 0.754 nan 8.270 nan 0.000 0.412 56 S N 1.046 116.479 115.700 -0.446 0.000 2.546 56 S HA 0.612 5.082 4.470 0.000 0.000 0.274 56 S C -0.720 173.833 174.600 -0.079 0.000 1.121 56 S CA -1.053 57.004 58.200 -0.238 0.000 0.887 56 S CB 2.089 65.236 63.200 -0.089 0.000 1.094 56 S HN 0.612 nan 8.310 nan 0.000 0.474 57 K N 1.731 122.100 120.400 -0.052 0.000 2.187 57 K HA 0.355 4.675 4.320 0.000 0.000 0.247 57 K C -2.272 174.343 176.600 0.025 0.000 1.019 57 K CA -1.731 54.548 56.287 -0.014 0.000 0.893 57 K CB -0.012 32.478 32.500 -0.016 0.000 1.025 57 K HN 0.488 nan 8.250 nan 0.000 0.500 58 P HA -0.106 nan 4.420 nan 0.000 0.270 58 P C -0.960 176.366 177.300 0.044 0.000 1.221 58 P CA 0.179 63.319 63.100 0.067 0.000 0.788 58 P CB 0.125 31.867 31.700 0.071 0.000 0.904 59 N N -1.908 116.824 118.700 0.053 0.000 2.688 59 N HA -0.152 4.588 4.740 0.000 0.000 0.258 59 N C -0.052 175.484 175.510 0.043 0.000 1.016 59 N CA 1.575 54.646 53.050 0.036 0.000 0.747 59 N CB -1.740 36.748 38.487 0.002 0.000 0.895 59 N HN 0.701 nan 8.380 nan 0.000 0.543 60 T N -2.728 111.869 114.554 0.072 0.000 2.831 60 T HA 0.838 5.188 4.350 0.000 0.000 0.287 60 T C -0.328 174.443 174.700 0.117 0.000 1.070 60 T CA -0.960 61.187 62.100 0.078 0.000 1.010 60 T CB 2.667 71.579 68.868 0.073 0.000 1.264 60 T HN 0.254 nan 8.240 nan 0.000 0.532 61 I N -0.037 120.608 120.570 0.126 0.000 2.753 61 I HA 0.432 4.602 4.170 0.000 0.000 0.291 61 I C -1.906 174.315 176.117 0.172 0.000 1.425 61 I CA -1.198 60.200 61.300 0.162 0.000 1.039 61 I CB 1.833 39.902 38.000 0.116 0.000 1.349 61 I HN 0.741 nan 8.210 nan 0.000 0.430 62 L N 7.570 128.936 121.223 0.239 0.000 2.265 62 L HA 0.469 4.809 4.340 0.000 0.000 0.288 62 L C -0.442 176.546 176.870 0.197 0.000 1.058 62 L CA -0.652 54.328 54.840 0.232 0.000 0.809 62 L CB 1.175 43.416 42.059 0.303 0.000 1.179 62 L HN 0.601 nan 8.230 nan 0.000 0.429 63 L N 6.052 127.369 121.223 0.158 0.000 2.473 63 L HA 0.190 4.530 4.340 0.000 0.000 0.268 63 L C -1.918 175.103 176.870 0.252 0.000 1.215 63 L CA -1.716 53.214 54.840 0.150 0.000 0.823 63 L CB -0.112 42.010 42.059 0.105 0.000 1.099 63 L HN 0.441 nan 8.230 nan 0.000 0.483 64 P HA -0.044 nan 4.420 nan 0.000 0.260 64 P C -1.038 176.399 177.300 0.229 0.000 1.172 64 P CA 0.865 64.090 63.100 0.208 0.000 0.760 64 P CB 0.179 31.979 31.700 0.167 0.000 0.773 65 H N 0.916 119.926 119.070 -0.100 0.000 2.917 65 H HA 0.453 5.009 4.556 0.000 0.000 0.299 65 H C -1.455 173.878 175.328 0.008 0.000 1.418 65 H CA -0.714 55.219 56.048 -0.192 0.000 1.138 65 H CB 1.237 30.411 29.762 -0.980 0.000 1.830 65 H HN 0.611 nan 8.280 nan 0.000 0.514 66 H N 0.232 119.258 119.070 -0.073 0.000 3.017 66 H HA 0.836 5.392 4.556 0.000 0.000 0.346 66 H C -1.792 173.693 175.328 0.263 0.000 1.286 66 H CA -0.550 55.508 56.048 0.018 0.000 1.120 66 H CB 1.863 31.632 29.762 0.012 0.000 1.860 66 H HN 0.934 nan 8.280 nan 0.000 0.542 67 A N 1.094 124.115 122.820 0.336 0.000 2.498 67 A HA 0.302 4.622 4.320 0.000 0.000 0.298 67 A C -0.707 176.984 177.584 0.178 0.000 1.075 67 A CA -0.412 51.834 52.037 0.348 0.000 0.714 67 A CB 1.376 20.627 19.000 0.418 0.000 1.299 67 A HN 0.784 nan 8.150 nan 0.000 0.407 68 D N 0.637 121.167 120.400 0.216 0.000 3.032 68 D HA 0.455 5.095 4.640 0.000 0.000 0.241 68 D C -0.011 176.240 176.300 -0.082 0.000 1.196 68 D CA 0.600 54.646 54.000 0.076 0.000 0.927 68 D CB -0.095 40.793 40.800 0.147 0.000 1.129 68 D HN 0.865 nan 8.370 nan 0.000 0.458 69 A N 0.333 122.962 122.820 -0.318 0.000 2.540 69 A HA 0.387 4.707 4.320 0.000 0.000 0.297 69 A C -1.393 175.705 177.584 -0.809 0.000 1.056 69 A CA -0.973 50.690 52.037 -0.623 0.000 0.700 69 A CB 1.593 19.973 19.000 -1.033 0.000 1.280 69 A HN 0.045 nan 8.150 nan 0.000 0.398 70 D N 0.954 121.018 120.400 -0.560 0.000 2.348 70 D HA 0.542 5.182 4.640 0.000 0.000 0.253 70 D C -0.969 175.053 176.300 -0.463 0.000 1.161 70 D CA 0.847 54.608 54.000 -0.399 0.000 0.876 70 D CB 0.074 40.745 40.800 -0.215 0.000 1.160 70 D HN 0.279 nan 8.370 nan 0.000 0.459 71 F N 2.722 122.543 119.950 -0.216 0.000 2.508 71 F HA 0.417 4.944 4.527 0.000 0.000 0.325 71 F C -0.189 175.495 175.800 -0.194 0.000 1.090 71 F CA -1.360 56.492 58.000 -0.247 0.000 0.945 71 F CB 1.607 40.335 39.000 -0.452 0.000 1.156 71 F HN 0.110 nan 8.300 nan 0.000 0.463 72 L N 4.755 126.064 121.223 0.144 0.000 2.342 72 L HA 0.538 4.878 4.340 0.000 0.000 0.276 72 L C -1.484 175.492 176.870 0.176 0.000 0.997 72 L CA -0.536 54.390 54.840 0.144 0.000 0.838 72 L CB 0.841 43.044 42.059 0.240 0.000 1.224 72 L HN 0.396 nan 8.230 nan 0.000 0.416 73 L N 5.605 126.853 121.223 0.041 0.000 2.292 73 L HA 0.500 4.840 4.340 0.000 0.000 0.284 73 L C -0.757 176.268 176.870 0.258 0.000 1.065 73 L CA 0.251 55.154 54.840 0.105 0.000 0.806 73 L CB 1.140 43.082 42.059 -0.195 0.000 1.175 73 L HN 0.526 nan 8.230 nan 0.000 0.431 74 F N 3.129 123.231 119.950 0.253 0.000 2.547 74 F HA 0.580 5.107 4.527 0.000 0.000 0.316 74 F C -0.611 175.276 175.800 0.145 0.000 1.121 74 F CA -0.881 57.201 58.000 0.137 0.000 0.911 74 F CB 1.578 40.667 39.000 0.149 0.000 1.179 74 F HN 0.069 nan 8.300 nan 0.000 0.443 75 V N 8.192 127.775 119.914 -0.553 0.000 2.372 75 V HA 0.094 4.214 4.120 0.000 0.000 0.261 75 V C 1.083 177.042 176.094 -0.225 0.000 1.055 75 V CA -0.006 62.131 62.300 -0.271 0.000 0.930 75 V CB 0.725 32.389 31.823 -0.266 0.000 1.031 75 V HN 0.903 nan 8.190 nan 0.000 0.479 76 L N 3.451 124.750 121.223 0.126 0.000 2.109 76 L HA 0.063 4.403 4.340 0.000 0.000 0.207 76 L C 0.844 177.765 176.870 0.085 0.000 1.086 76 L CA 1.060 56.027 54.840 0.212 0.000 0.760 76 L CB 0.045 42.235 42.059 0.219 0.000 0.910 76 L HN 0.876 nan 8.230 nan 0.000 0.437 77 S N -2.331 113.395 115.700 0.043 0.000 2.586 77 S HA 0.632 5.102 4.470 0.000 0.000 0.277 77 S C -0.409 174.193 174.600 0.003 0.000 1.131 77 S CA -0.392 57.815 58.200 0.010 0.000 0.848 77 S CB 1.664 64.871 63.200 0.012 0.000 1.091 77 S HN 0.472 nan 8.310 nan 0.000 0.453 78 G N 1.388 110.174 108.800 -0.022 0.000 2.451 78 G HA2 0.213 4.173 3.960 0.000 0.000 0.208 78 G HA3 0.213 4.173 3.960 0.000 0.000 0.208 78 G C -0.917 173.999 174.900 0.026 0.000 1.248 78 G CA -0.248 44.828 45.100 -0.040 0.000 0.989 78 G HN 1.100 nan 8.290 nan 0.000 0.559 79 R N -0.295 120.247 120.500 0.071 0.000 2.707 79 R HA 0.732 5.072 4.340 0.000 0.000 0.272 79 R C -0.942 175.424 176.300 0.110 0.000 1.011 79 R CA 0.041 56.216 56.100 0.125 0.000 0.893 79 R CB 1.588 32.025 30.300 0.227 0.000 1.233 79 R HN 2.296 nan 8.270 nan 0.000 0.464 80 A N 3.409 126.265 122.820 0.060 0.000 2.604 80 A HA 0.574 4.894 4.320 0.000 0.000 0.295 80 A C -1.496 176.105 177.584 0.029 0.000 1.067 80 A CA -0.707 51.375 52.037 0.075 0.000 0.683 80 A CB 1.462 20.525 19.000 0.105 0.000 1.281 80 A HN 0.581 nan 8.150 nan 0.000 0.407 81 I N 1.942 122.550 120.570 0.064 0.000 2.390 81 I HA 0.301 4.471 4.170 0.000 0.000 0.283 81 I C -0.917 175.236 176.117 0.059 0.000 1.016 81 I CA -0.565 60.762 61.300 0.045 0.000 1.151 81 I CB 1.433 39.464 38.000 0.053 0.000 1.293 81 I HN 0.563 nan 8.210 nan 0.000 0.458 82 L N 6.788 128.041 121.223 0.050 0.000 2.275 82 L HA 0.503 4.843 4.340 0.000 0.000 0.288 82 L C -0.214 176.643 176.870 -0.021 0.000 1.046 82 L CA 0.543 55.414 54.840 0.052 0.000 0.805 82 L CB 1.404 43.501 42.059 0.063 0.000 1.193 82 L HN 0.422 nan 8.230 nan 0.000 0.426 83 T N 6.614 121.072 114.554 -0.159 0.000 2.786 83 T HA 0.516 4.866 4.350 0.000 0.000 0.283 83 T C -0.402 174.097 174.700 -0.335 0.000 0.992 83 T CA -0.321 61.561 62.100 -0.364 0.000 0.954 83 T CB 0.611 69.071 68.868 -0.680 0.000 0.934 83 T HN 0.409 nan 8.240 nan 0.000 0.440 84 L N 3.710 124.825 121.223 -0.180 0.000 2.272 84 L HA 0.637 4.977 4.340 0.000 0.000 0.289 84 L C 0.063 176.877 176.870 -0.094 0.000 1.032 84 L CA -1.065 53.731 54.840 -0.074 0.000 0.810 84 L CB 1.457 43.523 42.059 0.012 0.000 1.205 84 L HN 0.326 nan 8.230 nan 0.000 0.422 85 V N 4.972 124.858 119.914 -0.047 0.000 2.328 85 V HA 0.378 4.498 4.120 0.000 0.000 0.278 85 V C 0.116 176.220 176.094 0.017 0.000 1.021 85 V CA -0.466 61.835 62.300 0.002 0.000 0.838 85 V CB 0.988 32.863 31.823 0.087 0.000 0.999 85 V HN 0.772 nan 8.190 nan 0.000 0.447 86 N N 4.803 123.504 118.700 0.002 0.000 2.383 86 N HA 0.157 4.897 4.740 0.000 0.000 0.288 86 N C 0.867 176.380 175.510 0.004 0.000 1.320 86 N CA 0.501 53.548 53.050 -0.004 0.000 0.941 86 N CB 0.073 38.554 38.487 -0.010 0.000 1.078 86 N HN 0.884 nan 8.380 nan 0.000 0.509 87 N N -1.014 117.683 118.700 -0.005 0.000 2.184 87 N HA 0.030 4.770 4.740 0.000 0.000 0.206 87 N C -0.785 174.725 175.510 0.001 0.000 1.151 87 N CA -0.043 53.006 53.050 -0.001 0.000 0.878 87 N CB 0.287 38.766 38.487 -0.014 0.000 1.014 87 N HN 0.378 nan 8.380 nan 0.000 0.512 88 D N -1.002 119.398 120.400 -0.000 0.000 2.640 88 D HA 0.141 4.781 4.640 0.000 0.000 0.282 88 D C -0.661 175.639 176.300 -0.000 0.000 1.558 88 D CA -0.202 53.798 54.000 -0.000 0.000 0.820 88 D CB -0.054 40.742 40.800 -0.005 0.000 1.243 88 D HN 0.255 nan 8.370 nan 0.000 0.456 89 D N -0.736 119.665 120.400 0.001 0.000 2.808 89 D HA 0.374 5.014 4.640 0.000 0.000 0.294 89 D C -1.661 174.633 176.300 -0.010 0.000 1.278 89 D CA -0.567 53.430 54.000 -0.005 0.000 0.756 89 D CB 1.222 42.016 40.800 -0.011 0.000 1.271 89 D HN 0.021 nan 8.370 nan 0.000 0.425 90 R N 0.491 120.975 120.500 -0.026 0.000 2.837 90 R HA 0.616 4.956 4.340 0.000 0.000 0.271 90 R C -1.622 174.615 176.300 -0.106 0.000 0.993 90 R CA -0.675 55.394 56.100 -0.052 0.000 0.931 90 R CB 1.609 31.891 30.300 -0.030 0.000 1.206 90 R HN 0.467 nan 8.270 nan 0.000 0.474 91 D N 0.792 121.088 120.400 -0.174 0.000 2.855 91 D HA 0.263 4.903 4.640 0.000 0.000 0.241 91 D C -1.370 174.618 176.300 -0.518 0.000 1.277 91 D CA -0.227 53.573 54.000 -0.333 0.000 0.918 91 D CB 2.387 43.035 40.800 -0.254 0.000 1.462 91 D HN 0.308 nan 8.370 nan 0.000 0.559 92 S N 1.567 116.908 115.700 -0.598 0.000 2.472 92 S HA 0.596 5.066 4.470 0.000 0.000 0.303 92 S C -1.035 173.163 174.600 -0.669 0.000 1.099 92 S CA -0.554 57.351 58.200 -0.492 0.000 1.077 92 S CB 0.870 63.929 63.200 -0.234 0.000 1.031 92 S HN 0.229 nan 8.310 nan 0.000 0.487 93 Y N 1.394 121.652 120.300 -0.070 0.000 2.462 93 Y HA 0.385 4.935 4.550 0.000 0.000 0.346 93 Y C 0.346 176.186 175.900 -0.100 0.000 0.976 93 Y CA -1.081 56.972 58.100 -0.078 0.000 1.044 93 Y CB 1.281 39.689 38.460 -0.087 0.000 1.230 93 Y HN 0.622 nan 8.280 nan 0.000 0.455 94 N N 3.755 122.466 118.700 0.019 0.000 2.678 94 N HA 0.348 5.088 4.740 0.000 0.000 0.231 94 N C -1.476 173.820 175.510 -0.356 0.000 1.038 94 N CA -0.237 52.723 53.050 -0.150 0.000 0.932 94 N CB 0.369 38.767 38.487 -0.148 0.000 1.176 94 N HN 0.550 nan 8.380 nan 0.000 0.511 95 L N 4.474 125.550 121.223 -0.245 0.000 2.325 95 L HA 0.253 4.593 4.340 0.000 0.000 0.284 95 L C 0.463 177.160 176.870 -0.288 0.000 1.089 95 L CA -0.345 54.343 54.840 -0.254 0.000 0.836 95 L CB 0.022 42.006 42.059 -0.125 0.000 1.184 95 L HN 0.455 nan 8.230 nan 0.000 0.444 96 H N 2.858 121.891 119.070 -0.062 0.000 2.570 96 H HA 0.421 4.977 4.556 0.000 0.000 0.342 96 H C -2.181 173.066 175.328 -0.135 0.000 1.245 96 H CA -2.505 53.504 56.048 -0.064 0.000 1.318 96 H CB 0.825 30.558 29.762 -0.049 0.000 1.694 96 H HN 0.287 nan 8.280 nan 0.000 0.592 97 P HA 0.004 nan 4.420 nan 0.000 0.267 97 P C 0.949 178.115 177.300 -0.222 0.000 1.200 97 P CA 1.617 64.648 63.100 -0.116 0.000 0.772 97 P CB 0.360 32.022 31.700 -0.064 0.000 0.855 98 G N 1.687 110.225 108.800 -0.437 0.000 2.396 98 G HA2 -0.237 3.723 3.960 0.000 0.000 0.242 98 G HA3 -0.237 3.723 3.960 0.000 0.000 0.242 98 G C 0.206 174.709 174.900 -0.662 0.000 1.069 98 G CA -0.043 44.759 45.100 -0.497 0.000 0.633 98 G HN 0.537 nan 8.290 nan 0.000 0.517 99 D N 1.870 121.976 120.400 -0.490 0.000 2.478 99 D HA 0.509 5.149 4.640 0.000 0.000 0.234 99 D C 0.648 176.587 176.300 -0.603 0.000 1.154 99 D CA 1.456 55.193 54.000 -0.438 0.000 0.874 99 D CB 1.161 41.788 40.800 -0.288 0.000 1.198 99 D HN 0.955 nan 8.370 nan 0.000 0.455 100 A N 1.947 124.384 122.820 -0.639 0.000 2.479 100 A HA 0.689 5.009 4.320 0.000 0.000 0.296 100 A C -0.758 176.470 177.584 -0.593 0.000 1.121 100 A CA -0.509 51.171 52.037 -0.595 0.000 0.743 100 A CB 2.435 21.019 19.000 -0.693 0.000 1.323 100 A HN 0.528 nan 8.150 nan 0.000 0.415 101 Q N -0.155 119.494 119.800 -0.253 0.000 2.736 101 Q HA 0.326 4.666 4.340 0.000 0.000 0.273 101 Q C -1.737 174.241 176.000 -0.038 0.000 0.948 101 Q CA -0.635 55.106 55.803 -0.103 0.000 0.854 101 Q CB 1.363 29.955 28.738 -0.243 0.000 1.569 101 Q HN 0.876 nan 8.270 nan 0.000 0.405 102 R N 3.215 123.709 120.500 -0.010 0.000 2.393 102 R HA 0.548 4.888 4.340 0.000 0.000 0.310 102 R C -1.032 175.195 176.300 -0.122 0.000 0.968 102 R CA -0.373 55.706 56.100 -0.033 0.000 0.867 102 R CB 0.809 31.125 30.300 0.027 0.000 1.124 102 R HN 0.617 nan 8.270 nan 0.000 0.450 103 I N 7.179 127.646 120.570 -0.173 0.000 2.306 103 I HA 0.276 4.446 4.170 0.000 0.000 0.288 103 I C -2.065 173.952 176.117 -0.166 0.000 1.036 103 I CA -2.500 58.657 61.300 -0.239 0.000 1.221 103 I CB 1.765 39.491 38.000 -0.456 0.000 1.385 103 I HN 0.397 nan 8.210 nan 0.000 0.472 104 P HA -0.030 nan 4.420 nan 0.000 0.265 104 P C -0.133 177.085 177.300 -0.138 0.000 1.187 104 P CA -0.041 62.990 63.100 -0.114 0.000 0.766 104 P CB 0.569 32.219 31.700 -0.084 0.000 0.820 105 A N 3.532 126.257 122.820 -0.159 0.000 2.586 105 A HA 0.350 4.670 4.320 0.000 0.000 0.231 105 A C 1.540 179.055 177.584 -0.114 0.000 1.055 105 A CA 0.703 52.634 52.037 -0.177 0.000 0.756 105 A CB -1.314 17.582 19.000 -0.173 0.000 0.988 105 A HN 0.912 nan 8.150 nan 0.000 0.509 106 G N 1.683 110.445 108.800 -0.064 0.000 2.258 106 G HA2 -0.184 3.776 3.960 0.000 0.000 0.274 106 G HA3 -0.184 3.776 3.960 0.000 0.000 0.274 106 G C 0.308 175.135 174.900 -0.123 0.000 1.021 106 G CA 0.731 45.797 45.100 -0.057 0.000 0.798 106 G HN 1.256 nan 8.290 nan 0.000 0.507 107 T N 1.010 115.547 114.554 -0.029 0.000 2.795 107 T HA 0.539 4.889 4.350 0.000 0.000 0.282 107 T C 0.564 175.328 174.700 0.108 0.000 0.980 107 T CA 0.025 62.115 62.100 -0.016 0.000 1.012 107 T CB 1.502 70.347 68.868 -0.039 0.000 0.936 107 T HN 0.188 nan 8.240 nan 0.000 0.457 108 T N 4.465 119.066 114.554 0.078 0.000 2.851 108 T HA 0.469 4.819 4.350 0.000 0.000 0.298 108 T C -0.716 174.083 174.700 0.166 0.000 0.977 108 T CA -0.057 62.126 62.100 0.139 0.000 1.126 108 T CB -0.201 68.747 68.868 0.133 0.000 0.916 108 T HN 0.625 nan 8.240 nan 0.000 0.529 109 Y N 1.167 121.419 120.300 -0.080 0.000 2.624 109 Y HA 0.640 5.191 4.550 0.000 0.000 0.334 109 Y C -1.875 174.048 175.900 0.040 0.000 1.155 109 Y CA -2.230 55.794 58.100 -0.128 0.000 1.046 109 Y CB 0.773 39.115 38.460 -0.197 0.000 1.316 109 Y HN 0.657 nan 8.280 nan 0.000 0.457 110 Y N 1.534 121.796 120.300 -0.064 0.000 2.570 110 Y HA 0.856 5.406 4.550 0.000 0.000 0.345 110 Y C -1.854 174.105 175.900 0.098 0.000 1.014 110 Y CA -1.917 56.148 58.100 -0.058 0.000 1.063 110 Y CB 1.683 40.151 38.460 0.015 0.000 1.272 110 Y HN 0.761 nan 8.280 nan 0.000 0.477 111 L N 2.367 123.755 121.223 0.275 0.000 2.409 111 L HA 0.806 5.146 4.340 0.000 0.000 0.272 111 L C -1.484 175.537 176.870 0.252 0.000 0.980 111 L CA -0.760 54.222 54.840 0.237 0.000 0.826 111 L CB 1.859 44.042 42.059 0.208 0.000 1.268 111 L HN 0.675 nan 8.230 nan 0.000 0.407 112 V N 3.764 123.809 119.914 0.217 0.000 2.715 112 V HA 0.545 4.665 4.120 0.000 0.000 0.310 112 V C -0.396 175.805 176.094 0.178 0.000 1.054 112 V CA -0.848 61.569 62.300 0.196 0.000 0.928 112 V CB 2.067 33.992 31.823 0.170 0.000 1.007 112 V HN 0.748 nan 8.190 nan 0.000 0.437 113 N N 4.758 123.559 118.700 0.169 0.000 2.817 113 N HA 0.306 5.046 4.740 0.000 0.000 0.234 113 N C -1.731 173.862 175.510 0.137 0.000 1.066 113 N CA -1.985 51.163 53.050 0.163 0.000 0.926 113 N CB 1.542 40.124 38.487 0.158 0.000 1.176 113 N HN 0.378 nan 8.380 nan 0.000 0.506 114 P HA -0.064 nan 4.420 nan 0.000 0.247 114 P C -0.092 177.261 177.300 0.089 0.000 1.225 114 P CA 0.442 63.599 63.100 0.094 0.000 0.768 114 P CB -0.037 31.714 31.700 0.085 0.000 1.020 115 H N 1.296 120.397 119.070 0.052 0.000 2.487 115 H HA 0.135 4.691 4.556 0.000 0.000 0.333 115 H C 0.429 175.757 175.328 -0.001 0.000 1.114 115 H CA 0.043 56.118 56.048 0.045 0.000 1.310 115 H CB 1.067 30.870 29.762 0.068 0.000 1.462 115 H HN -0.113 nan 8.280 nan 0.000 0.516 116 D N 2.621 122.898 120.400 -0.205 0.000 2.339 116 D HA 0.020 4.660 4.640 0.000 0.000 0.217 116 D C 0.562 176.654 176.300 -0.346 0.000 1.050 116 D CA 0.596 54.453 54.000 -0.240 0.000 0.856 116 D CB 0.740 41.327 40.800 -0.355 0.000 0.922 116 D HN 0.680 nan 8.370 nan 0.000 0.518 117 H N -1.081 118.253 119.070 0.440 0.000 2.612 117 H HA 0.137 4.693 4.556 0.000 0.000 0.193 117 H C 0.349 175.770 175.328 0.155 0.000 0.875 117 H CA -0.285 55.933 56.048 0.284 0.000 0.923 117 H CB 1.088 31.003 29.762 0.255 0.000 1.170 117 H HN -0.131 nan 8.280 nan 0.000 0.459 118 Q N 2.102 121.944 119.800 0.070 0.000 2.274 118 Q HA 0.217 4.558 4.340 0.000 0.000 0.256 118 Q C -0.702 175.215 176.000 -0.139 0.000 0.927 118 Q CA -0.424 55.243 55.803 -0.226 0.000 0.939 118 Q CB 0.838 29.243 28.738 -0.555 0.000 1.201 118 Q HN 0.404 nan 8.270 nan 0.000 0.426 119 N N 2.074 120.742 118.700 -0.055 0.000 2.340 119 N HA 0.046 4.786 4.740 0.000 0.000 0.236 119 N C -0.786 174.717 175.510 -0.012 0.000 1.296 119 N CA -0.317 52.719 53.050 -0.022 0.000 0.896 119 N CB 0.485 38.953 38.487 -0.032 0.000 1.127 119 N HN 0.349 nan 8.380 nan 0.000 0.442 120 L N 1.533 122.777 121.223 0.034 0.000 2.272 120 L HA 0.327 4.667 4.340 0.000 0.000 0.289 120 L C -0.659 176.265 176.870 0.090 0.000 1.032 120 L CA -0.215 54.685 54.840 0.101 0.000 0.810 120 L CB 0.652 42.845 42.059 0.223 0.000 1.205 120 L HN 0.364 nan 8.230 nan 0.000 0.422 121 K N 5.513 125.967 120.400 0.091 0.000 2.394 121 K HA 0.743 5.063 4.320 0.000 0.000 0.260 121 K C -1.234 175.461 176.600 0.158 0.000 0.967 121 K CA -0.113 56.225 56.287 0.084 0.000 0.855 121 K CB 0.953 33.482 32.500 0.048 0.000 1.101 121 K HN 0.670 nan 8.250 nan 0.000 0.433 122 M N 3.825 123.544 119.600 0.199 0.000 2.593 122 M HA 0.528 5.008 4.480 0.000 0.000 0.290 122 M C -1.051 175.352 176.300 0.173 0.000 1.244 122 M CA -1.084 54.362 55.300 0.244 0.000 0.857 122 M CB 1.921 34.722 32.600 0.335 0.000 1.738 122 M HN 0.263 nan 8.290 nan 0.000 0.461 123 I N 1.077 121.843 120.570 0.326 0.000 2.545 123 I HA 0.475 4.645 4.170 0.000 0.000 0.292 123 I C -1.590 174.866 176.117 0.564 0.000 1.040 123 I CA -0.336 61.169 61.300 0.340 0.000 1.068 123 I CB 2.026 40.293 38.000 0.445 0.000 1.251 123 I HN 0.661 nan 8.210 nan 0.000 0.424 124 W N 6.041 127.462 121.300 0.203 0.000 2.656 124 W HA 0.434 5.094 4.660 0.000 0.000 0.327 124 W C -0.675 175.870 176.519 0.043 0.000 1.041 124 W CA -1.184 56.223 57.345 0.104 0.000 1.229 124 W CB 1.391 30.804 29.460 -0.077 0.000 1.397 124 W HN 0.127 nan 8.180 nan 0.000 0.479 125 L N 3.665 124.987 121.223 0.164 0.000 2.257 125 L HA 0.751 5.091 4.340 0.000 0.000 0.290 125 L C -0.024 176.961 176.870 0.192 0.000 1.044 125 L CA -0.397 54.376 54.840 -0.111 0.000 0.810 125 L CB 0.355 42.083 42.059 -0.552 0.000 1.193 125 L HN 0.423 nan 8.230 nan 0.000 0.425 126 A N 6.417 129.384 122.820 0.247 0.000 2.312 126 A HA 0.799 5.119 4.320 0.000 0.000 0.326 126 A C -0.537 177.045 177.584 -0.003 0.000 1.172 126 A CA -0.466 51.677 52.037 0.176 0.000 0.821 126 A CB 0.537 19.717 19.000 0.301 0.000 1.166 126 A HN 0.690 nan 8.150 nan 0.000 0.493 127 I N 3.102 123.544 120.570 -0.212 0.000 2.641 127 I HA 0.233 4.403 4.170 0.000 0.000 0.275 127 I C -2.646 173.308 176.117 -0.272 0.000 1.129 127 I CA -1.766 59.392 61.300 -0.237 0.000 1.094 127 I CB 1.773 39.643 38.000 -0.216 0.000 1.232 127 I HN 0.360 nan 8.210 nan 0.000 0.503 128 P HA 0.016 nan 4.420 nan 0.000 0.267 128 P C 0.781 178.015 177.300 -0.109 0.000 1.200 128 P CA 0.076 63.115 63.100 -0.103 0.000 0.772 128 P CB 1.313 33.040 31.700 0.046 0.000 0.855 129 V N 2.004 121.869 119.914 -0.081 0.000 3.263 129 V HA -0.008 4.112 4.120 0.000 0.000 0.248 129 V C 1.578 177.649 176.094 -0.039 0.000 1.145 129 V CA 1.276 63.532 62.300 -0.073 0.000 1.107 129 V CB -0.525 31.251 31.823 -0.078 0.000 0.797 129 V HN 0.536 nan 8.190 nan 0.000 0.467 130 N N 1.164 119.860 118.700 -0.008 0.000 2.402 130 N HA 0.073 4.814 4.740 0.000 0.000 0.174 130 N C 0.405 175.914 175.510 -0.001 0.000 1.027 130 N CA 0.462 53.513 53.050 0.002 0.000 0.891 130 N CB 0.483 38.986 38.487 0.028 0.000 1.016 130 N HN 0.576 nan 8.380 nan 0.000 0.439 131 K N 1.047 121.448 120.400 0.001 0.000 2.553 131 K HA 0.374 4.694 4.320 0.000 0.000 0.250 131 K C -3.142 173.450 176.600 -0.012 0.000 0.953 131 K CA -1.614 54.669 56.287 -0.005 0.000 0.800 131 K CB 2.481 34.983 32.500 0.003 0.000 1.243 131 K HN -0.232 nan 8.250 nan 0.000 0.435 132 P HA -0.102 nan 4.420 nan 0.000 0.262 132 P C 0.742 178.029 177.300 -0.022 0.000 1.182 132 P CA 1.473 64.546 63.100 -0.045 0.000 0.761 132 P CB 0.633 32.304 31.700 -0.049 0.000 0.795 133 G N 3.285 112.074 108.800 -0.017 0.000 2.245 133 G HA2 -0.266 3.694 3.960 0.000 0.000 0.264 133 G HA3 -0.266 3.694 3.960 0.000 0.000 0.264 133 G C 0.157 175.085 174.900 0.047 0.000 0.985 133 G CA -0.079 45.031 45.100 0.016 0.000 0.625 133 G HN 0.667 nan 8.290 nan 0.000 0.536 134 R N -0.257 120.275 120.500 0.053 0.000 2.532 134 R HA 0.619 4.959 4.340 0.000 0.000 0.297 134 R C -0.259 176.109 176.300 0.114 0.000 0.984 134 R CA -0.695 55.426 56.100 0.035 0.000 0.884 134 R CB 1.439 31.725 30.300 -0.024 0.000 1.182 134 R HN 0.498 nan 8.270 nan 0.000 0.442 135 Y N -1.095 119.222 120.300 0.028 0.000 2.833 135 Y HA 0.667 5.217 4.550 0.000 0.000 0.319 135 Y C -1.041 174.905 175.900 0.078 0.000 1.254 135 Y CA -1.244 56.888 58.100 0.053 0.000 1.138 135 Y CB 1.452 39.942 38.460 0.050 0.000 1.352 135 Y HN 0.270 nan 8.280 nan 0.000 0.546 136 D N 0.187 120.758 120.400 0.286 0.000 2.859 136 D HA 0.190 4.831 4.640 0.000 0.000 0.223 136 D C -1.772 174.666 176.300 0.230 0.000 1.218 136 D CA -0.496 53.550 54.000 0.076 0.000 0.850 136 D CB 2.560 43.296 40.800 -0.106 0.000 1.656 136 D HN 0.563 nan 8.370 nan 0.000 0.484 137 D N 0.834 121.325 120.400 0.152 0.000 2.177 137 D HA 0.315 4.955 4.640 0.000 0.000 0.247 137 D C -0.572 175.659 176.300 -0.115 0.000 1.063 137 D CA -0.045 54.093 54.000 0.230 0.000 0.867 137 D CB 1.300 42.380 40.800 0.466 0.000 1.168 137 D HN 0.144 nan 8.370 nan 0.000 0.445 138 F N 2.232 122.070 119.950 -0.187 0.000 2.366 138 F HA 0.308 4.835 4.527 0.000 0.000 0.366 138 F C -0.117 175.725 175.800 0.069 0.000 1.096 138 F CA -0.799 57.108 58.000 -0.156 0.000 1.060 138 F CB 0.518 39.000 39.000 -0.863 0.000 1.282 138 F HN 0.131 nan 8.300 nan 0.000 0.450 139 F N 3.838 124.060 119.950 0.453 0.000 2.411 139 F HA 0.280 4.807 4.527 0.000 0.000 0.355 139 F C 1.213 177.158 175.800 0.241 0.000 1.117 139 F CA -0.400 57.797 58.000 0.329 0.000 1.139 139 F CB 1.109 40.167 39.000 0.096 0.000 1.120 139 F HN 0.457 nan 8.300 nan 0.000 0.493 140 L N 1.670 123.066 121.223 0.288 0.000 2.109 140 L HA -0.071 4.269 4.340 0.000 0.000 0.207 140 L C 1.479 178.370 176.870 0.034 0.000 1.086 140 L CA 0.461 55.277 54.840 -0.040 0.000 0.760 140 L CB -0.182 41.921 42.059 0.074 0.000 0.910 140 L HN 0.731 nan 8.230 nan 0.000 0.437 141 S N -1.307 114.475 115.700 0.137 0.000 2.580 141 S HA 0.024 4.494 4.470 0.000 0.000 0.261 141 S C 0.162 174.804 174.600 0.069 0.000 1.366 141 S CA -0.479 57.776 58.200 0.092 0.000 0.996 141 S CB 1.370 64.624 63.200 0.090 0.000 0.902 141 S HN 0.149 nan 8.310 nan 0.000 0.566 142 S N 0.729 116.456 115.700 0.046 0.000 2.707 142 S HA 0.673 5.143 4.470 0.000 0.000 0.303 142 S C -0.393 174.205 174.600 -0.003 0.000 1.132 142 S CA -0.282 57.936 58.200 0.030 0.000 1.046 142 S CB 0.652 63.914 63.200 0.102 0.000 1.004 142 S HN 1.180 nan 8.310 nan 0.000 0.483 143 T N 1.786 116.318 114.554 -0.037 0.000 2.804 143 T HA 0.435 4.785 4.350 0.000 0.000 0.290 143 T C 0.647 175.319 174.700 -0.046 0.000 1.099 143 T CA -0.651 61.419 62.100 -0.050 0.000 1.011 143 T CB 1.059 69.873 68.868 -0.089 0.000 1.291 143 T HN 0.436 nan 8.240 nan 0.000 0.523 144 Q N -0.323 119.452 119.800 -0.042 0.000 2.297 144 Q HA 0.104 4.444 4.340 0.000 0.000 0.204 144 Q C 2.341 178.318 176.000 -0.037 0.000 0.962 144 Q CA 1.158 56.942 55.803 -0.032 0.000 0.879 144 Q CB -0.307 28.416 28.738 -0.026 0.000 0.947 144 Q HN 0.782 nan 8.270 nan 0.000 0.462 145 A N 0.910 123.697 122.820 -0.055 0.000 1.874 145 A HA -0.089 4.231 4.320 0.000 0.000 0.214 145 A C 0.803 178.359 177.584 -0.046 0.000 1.189 145 A CA 0.962 52.970 52.037 -0.049 0.000 0.615 145 A CB 0.135 19.091 19.000 -0.074 0.000 0.830 145 A HN 0.358 nan 8.150 nan 0.000 0.443 146 Q N -1.583 118.168 119.800 -0.082 0.000 2.416 146 Q HA 0.611 4.951 4.340 0.000 0.000 0.281 146 Q C -1.062 174.910 176.000 -0.048 0.000 1.067 146 Q CA -0.650 55.118 55.803 -0.058 0.000 0.809 146 Q CB 0.931 29.620 28.738 -0.082 0.000 1.418 146 Q HN 0.313 nan 8.270 nan 0.000 0.411 147 Q N 0.732 120.514 119.800 -0.030 0.000 2.261 147 Q HA 0.401 4.741 4.340 0.000 0.000 0.252 147 Q C -0.471 175.515 176.000 -0.025 0.000 0.915 147 Q CA -0.453 55.314 55.803 -0.061 0.000 0.915 147 Q CB 1.550 30.239 28.738 -0.082 0.000 1.204 147 Q HN 0.787 nan 8.270 nan 0.000 0.421 148 S N 1.851 117.510 115.700 -0.070 0.000 2.560 148 S HA -0.071 4.399 4.470 0.000 0.000 0.284 148 S C 0.866 175.464 174.600 -0.003 0.000 1.327 148 S CA -0.159 58.026 58.200 -0.024 0.000 1.055 148 S CB 0.309 63.495 63.200 -0.023 0.000 0.868 148 S HN 0.622 nan 8.310 nan 0.000 0.506 149 Y N 3.604 124.008 120.300 0.173 0.000 2.497 149 Y HA 0.092 4.642 4.550 0.000 0.000 0.292 149 Y C 1.556 177.566 175.900 0.182 0.000 1.137 149 Y CA 0.664 58.866 58.100 0.169 0.000 1.285 149 Y CB -0.623 38.023 38.460 0.310 0.000 0.991 149 Y HN 0.573 nan 8.280 nan 0.000 0.556 150 L N 0.471 121.757 121.223 0.106 0.000 2.265 150 L HA -0.209 4.131 4.340 0.000 0.000 0.215 150 L C 2.026 179.169 176.870 0.455 0.000 1.117 150 L CA 1.324 56.437 54.840 0.455 0.000 0.782 150 L CB -0.436 41.899 42.059 0.460 0.000 0.914 150 L HN 0.419 nan 8.230 nan 0.000 0.441 151 Q N -0.845 118.998 119.800 0.071 0.000 2.482 151 Q HA -0.041 4.299 4.340 0.000 0.000 0.209 151 Q C 2.010 178.035 176.000 0.041 0.000 0.961 151 Q CA 0.602 56.360 55.803 -0.075 0.000 0.945 151 Q CB 0.054 28.506 28.738 -0.477 0.000 1.012 151 Q HN 0.541 nan 8.270 nan 0.000 0.515 152 G N 0.199 108.996 108.800 -0.005 0.000 2.511 152 G HA2 -0.067 3.893 3.960 0.000 0.000 0.217 152 G HA3 -0.067 3.893 3.960 0.000 0.000 0.217 152 G C 0.186 174.961 174.900 -0.208 0.000 1.133 152 G CA -0.058 44.945 45.100 -0.162 0.000 0.792 152 G HN 0.109 nan 8.290 nan 0.000 0.539 153 F N 1.596 121.677 119.950 0.219 0.000 2.385 153 F HA 0.413 4.941 4.527 0.000 0.000 0.336 153 F C 1.325 177.258 175.800 0.223 0.000 1.100 153 F CA -0.939 57.188 58.000 0.212 0.000 1.116 153 F CB 1.307 40.456 39.000 0.248 0.000 1.166 153 F HN 0.003 nan 8.300 nan 0.000 0.511 154 S N 0.972 116.879 115.700 0.345 0.000 2.592 154 S HA -0.041 4.429 4.470 0.000 0.000 0.256 154 S C 1.029 175.845 174.600 0.360 0.000 1.369 154 S CA -0.200 58.144 58.200 0.238 0.000 0.984 154 S CB 0.154 63.443 63.200 0.149 0.000 0.919 154 S HN 0.784 nan 8.310 nan 0.000 0.576 155 H N 0.690 119.827 119.070 0.112 0.000 2.389 155 H HA -0.061 4.495 4.556 0.000 0.000 0.299 155 H C 1.968 177.387 175.328 0.152 0.000 1.081 155 H CA 1.267 57.363 56.048 0.081 0.000 1.345 155 H CB -0.076 29.567 29.762 -0.199 0.000 1.393 155 H HN 0.562 nan 8.280 nan 0.000 0.520 156 N N 0.790 119.634 118.700 0.239 0.000 2.080 156 N HA -0.121 4.620 4.740 0.000 0.000 0.189 156 N C 1.951 177.566 175.510 0.176 0.000 1.036 156 N CA 0.782 53.936 53.050 0.173 0.000 0.846 156 N CB -0.196 38.362 38.487 0.118 0.000 1.015 156 N HN 0.165 nan 8.380 nan 0.000 0.423 157 I N 1.868 122.549 120.570 0.185 0.000 2.151 157 I HA -0.220 3.950 4.170 0.000 0.000 0.243 157 I C 2.332 178.549 176.117 0.166 0.000 1.080 157 I CA 0.871 62.261 61.300 0.151 0.000 1.339 157 I CB -0.589 37.521 38.000 0.184 0.000 1.039 157 I HN 0.096 nan 8.210 nan 0.000 0.409 158 L N -0.390 121.010 121.223 0.294 0.000 2.042 158 L HA -0.255 4.085 4.340 0.000 0.000 0.210 158 L C 2.465 179.556 176.870 0.367 0.000 1.076 158 L CA 1.486 56.564 54.840 0.397 0.000 0.749 158 L CB -0.618 41.750 42.059 0.514 0.000 0.893 158 L HN 0.309 nan 8.230 nan 0.000 0.432 159 E N -0.616 119.756 120.200 0.286 0.000 2.051 159 E HA -0.194 4.156 4.350 0.000 0.000 0.192 159 E C 2.084 178.800 176.600 0.193 0.000 0.991 159 E CA 1.918 58.457 56.400 0.232 0.000 0.799 159 E CB -0.122 29.694 29.700 0.193 0.000 0.748 159 E HN 0.496 nan 8.360 nan 0.000 0.449 160 T N 0.524 115.158 114.554 0.134 0.000 2.708 160 T HA -0.122 4.228 4.350 0.000 0.000 0.266 160 T C 2.165 176.874 174.700 0.015 0.000 1.037 160 T CA 1.319 63.458 62.100 0.065 0.000 1.146 160 T CB -0.245 68.638 68.868 0.026 0.000 0.865 160 T HN 0.031 nan 8.240 nan 0.000 0.435 161 S N 1.294 116.978 115.700 -0.027 0.000 2.359 161 S HA -0.033 4.437 4.470 0.000 0.000 0.224 161 S C 1.574 176.001 174.600 -0.289 0.000 1.035 161 S CA 1.199 59.273 58.200 -0.211 0.000 1.018 161 S CB -0.480 62.512 63.200 -0.347 0.000 0.876 161 S HN 0.452 nan 8.310 nan 0.000 0.448 162 F N 0.143 120.111 119.950 0.029 0.000 2.754 162 F HA 0.242 4.769 4.527 0.000 0.000 0.297 162 F C 1.029 176.892 175.800 0.104 0.000 1.122 162 F CA 0.207 58.227 58.000 0.035 0.000 1.400 162 F CB -0.572 38.424 39.000 -0.008 0.000 1.117 162 F HN 0.340 nan 8.300 nan 0.000 0.587 163 H N 0.334 119.469 119.070 0.108 0.000 2.750 163 H HA -0.191 4.365 4.556 0.000 0.000 0.327 163 H C -0.425 174.947 175.328 0.073 0.000 1.199 163 H CA 0.308 56.396 56.048 0.066 0.000 1.149 163 H CB -0.954 28.826 29.762 0.031 0.000 1.543 163 H HN 0.252 nan 8.280 nan 0.000 0.427 164 S N 1.095 116.884 115.700 0.149 0.000 2.552 164 S HA 0.271 4.741 4.470 0.000 0.000 0.272 164 S C -1.020 173.613 174.600 0.054 0.000 1.150 164 S CA -0.843 57.375 58.200 0.029 0.000 0.849 164 S CB 1.795 64.990 63.200 -0.008 0.000 1.113 164 S HN 0.452 nan 8.310 nan 0.000 0.458 165 E N 2.237 122.447 120.200 0.017 0.000 2.344 165 E HA 0.157 4.507 4.350 0.000 0.000 0.270 165 E C 0.363 176.983 176.600 0.033 0.000 1.021 165 E CA -0.187 56.243 56.400 0.049 0.000 0.887 165 E CB 0.414 30.132 29.700 0.030 0.000 0.997 165 E HN 0.613 nan 8.360 nan 0.000 0.429 166 F N 3.563 123.471 119.950 -0.070 0.000 2.176 166 F HA -0.326 4.201 4.527 0.000 0.000 0.301 166 F C 2.137 177.841 175.800 -0.159 0.000 1.071 166 F CA 2.193 60.109 58.000 -0.140 0.000 1.289 166 F CB 0.062 38.930 39.000 -0.220 0.000 1.028 166 F HN 0.638 nan 8.300 nan 0.000 0.494 167 E N 0.108 120.287 120.200 -0.036 0.000 2.097 167 E HA -0.347 4.003 4.350 0.000 0.000 0.196 167 E C 2.212 178.653 176.600 -0.265 0.000 1.000 167 E CA 1.781 58.113 56.400 -0.114 0.000 0.804 167 E CB -0.384 29.305 29.700 -0.017 0.000 0.740 167 E HN 0.749 nan 8.360 nan 0.000 0.454 168 E N 0.487 120.538 120.200 -0.250 0.000 2.112 168 E HA -0.134 4.216 4.350 0.000 0.000 0.190 168 E C 2.405 178.756 176.600 -0.416 0.000 0.979 168 E CA 0.999 57.237 56.400 -0.270 0.000 0.814 168 E CB -0.306 29.279 29.700 -0.192 0.000 0.762 168 E HN 0.550 nan 8.360 nan 0.000 0.460 169 I N -0.992 119.245 120.570 -0.554 0.000 2.315 169 I HA -0.183 3.987 4.170 0.000 0.000 0.248 169 I C 2.268 177.766 176.117 -1.031 0.000 1.117 169 I CA 1.689 62.518 61.300 -0.785 0.000 1.404 169 I CB -0.552 36.957 38.000 -0.818 0.000 1.071 169 I HN 0.091 nan 8.210 nan 0.000 0.419 170 N N 1.313 119.378 118.700 -1.058 0.000 2.080 170 N HA -0.243 4.497 4.740 0.000 0.000 0.189 170 N C 2.320 177.565 175.510 -0.441 0.000 1.036 170 N CA 0.993 53.542 53.050 -0.835 0.000 0.846 170 N CB -0.102 37.907 38.487 -0.795 0.000 1.015 170 N HN 0.304 nan 8.380 nan 0.000 0.423 171 R N 0.440 120.724 120.500 -0.361 0.000 2.094 171 R HA -0.123 4.217 4.340 0.000 0.000 0.239 171 R C 2.014 178.185 176.300 -0.216 0.000 1.137 171 R CA 1.772 57.742 56.100 -0.217 0.000 0.943 171 R CB -0.246 29.946 30.300 -0.180 0.000 0.850 171 R HN 0.148 nan 8.270 nan 0.000 0.433 172 V N 0.606 120.348 119.914 -0.286 0.000 2.488 172 V HA -0.148 3.972 4.120 0.000 0.000 0.246 172 V C 2.117 178.051 176.094 -0.268 0.000 1.046 172 V CA 1.417 63.566 62.300 -0.252 0.000 1.053 172 V CB -0.173 31.494 31.823 -0.261 0.000 0.679 172 V HN 0.323 nan 8.190 nan 0.000 0.458 173 L N -2.409 118.556 121.223 -0.429 0.000 2.388 173 L HA 0.197 4.537 4.340 0.000 0.000 0.209 173 L C 2.095 178.934 176.870 -0.052 0.000 1.061 173 L CA 0.901 55.522 54.840 -0.365 0.000 0.834 173 L CB -0.236 41.424 42.059 -0.666 0.000 1.029 173 L HN 0.244 nan 8.230 nan 0.000 0.473 174 F N -0.033 119.823 119.950 -0.157 0.000 2.293 174 F HA 0.455 4.982 4.527 0.000 0.000 0.272 174 F C 1.548 177.301 175.800 -0.078 0.000 1.053 174 F CA 0.234 58.174 58.000 -0.100 0.000 1.152 174 F CB -0.411 38.536 39.000 -0.088 0.000 1.119 174 F HN 0.106 nan 8.300 nan 0.000 0.564 184 E N 0.230 120.408 120.200 -0.038 0.000 2.015 184 E HA 0.075 4.425 4.350 0.000 0.000 0.191 184 E C 0.831 177.398 176.600 -0.054 0.000 0.991 184 E CA 1.381 57.758 56.400 -0.039 0.000 0.802 184 E CB 0.068 29.749 29.700 -0.032 0.000 0.759 184 E HN 0.466 nan 8.360 nan 0.000 0.447 185 G N 0.361 109.116 108.800 -0.075 0.000 3.111 185 G HA2 0.277 4.237 3.960 0.000 0.000 0.158 185 G HA3 0.277 4.237 3.960 0.000 0.000 0.158 185 G C 0.586 175.368 174.900 -0.196 0.000 1.161 185 G CA 0.040 45.067 45.100 -0.120 0.000 1.025 185 G HN 0.278 nan 8.290 nan 0.000 0.619 186 V N -1.466 118.275 119.914 -0.289 0.000 3.644 186 V HA 0.522 4.642 4.120 0.000 0.000 0.267 186 V C 0.614 176.620 176.094 -0.146 0.000 1.277 186 V CA 0.185 62.251 62.300 -0.391 0.000 1.096 186 V CB -0.327 30.933 31.823 -0.938 0.000 0.828 186 V HN 0.343 nan 8.190 nan 0.000 0.446 187 I N 2.735 123.256 120.570 -0.083 0.000 2.439 187 I HA 0.575 4.745 4.170 0.000 0.000 0.283 187 I C -0.396 175.717 176.117 -0.007 0.000 1.023 187 I CA -0.789 60.514 61.300 0.005 0.000 1.100 187 I CB 1.886 39.900 38.000 0.024 0.000 1.238 187 I HN 0.142 nan 8.210 nan 0.000 0.445 188 V N 1.976 121.894 119.914 0.008 0.000 3.204 188 V HA 0.513 4.633 4.120 0.000 0.000 0.316 188 V C 0.493 176.593 176.094 0.011 0.000 1.160 188 V CA -0.564 61.735 62.300 -0.002 0.000 1.044 188 V CB 1.752 33.568 31.823 -0.013 0.000 1.136 188 V HN 0.704 nan 8.190 nan 0.000 0.455 189 E N 1.241 121.442 120.200 0.002 0.000 2.465 189 E HA 0.193 4.543 4.350 0.000 0.000 0.191 189 E C 1.379 177.983 176.600 0.006 0.000 1.053 189 E CA 0.634 57.037 56.400 0.005 0.000 0.869 189 E CB 0.183 29.881 29.700 -0.003 0.000 0.977 189 E HN 0.697 nan 8.360 nan 0.000 0.483 190 L N 0.743 121.968 121.223 0.005 0.000 4.804 190 L HA -0.502 3.838 4.340 0.000 0.000 0.053 190 L C 1.503 178.373 176.870 -0.001 0.000 2.750 190 L CA 2.131 56.972 54.840 0.001 0.000 1.763 190 L CB -1.530 40.538 42.059 0.013 0.000 2.680 190 L HN 0.240 nan 8.230 nan 0.000 0.806 191 D N -0.045 120.342 120.400 -0.022 0.000 6.734 191 D HA -0.305 4.335 4.640 0.000 0.000 0.249 191 D C 0.562 176.795 176.300 -0.112 0.000 1.914 191 D CA 2.209 56.187 54.000 -0.037 0.000 0.743 191 D CB -1.532 39.275 40.800 0.013 0.000 0.703 191 D HN 0.792 nan 8.370 nan 0.000 0.928 192 E N 2.566 122.729 120.200 -0.062 0.000 2.765 192 E HA 0.011 4.361 4.350 0.000 0.000 0.256 192 E C -1.834 174.705 176.600 -0.102 0.000 0.935 192 E CA -0.388 55.952 56.400 -0.100 0.000 0.954 192 E CB -0.314 29.404 29.700 0.030 0.000 0.908 192 E HN 0.455 nan 8.360 nan 0.000 0.500 193 P HA -0.011 nan 4.420 nan 0.000 0.267 193 P C -0.586 176.715 177.300 0.002 0.000 1.205 193 P CA 0.140 63.133 63.100 -0.177 0.000 0.765 193 P CB 0.067 31.578 31.700 -0.314 0.000 0.828 194 F N 1.019 120.923 119.950 -0.076 0.000 2.470 194 F HA 0.650 5.177 4.527 0.000 0.000 0.329 194 F C -0.134 175.660 175.800 -0.011 0.000 1.072 194 F CA -1.874 56.111 58.000 -0.025 0.000 0.989 194 F CB 0.608 39.608 39.000 0.001 0.000 1.193 194 F HN 0.167 nan 8.300 nan 0.000 0.481 195 N N 1.903 120.618 118.700 0.025 0.000 2.405 195 N HA 0.371 5.111 4.740 0.000 0.000 0.299 195 N C 0.252 175.805 175.510 0.071 0.000 1.075 195 N CA -0.688 52.332 53.050 -0.050 0.000 0.884 195 N CB 1.565 40.035 38.487 -0.027 0.000 1.194 195 N HN 0.795 nan 8.380 nan 0.000 0.491 196 L N 3.526 124.773 121.223 0.041 0.000 2.049 196 L HA 0.256 4.596 4.340 0.000 0.000 0.203 196 L C 1.294 178.202 176.870 0.063 0.000 1.074 196 L CA 1.652 56.568 54.840 0.127 0.000 0.749 196 L CB -0.325 41.834 42.059 0.166 0.000 0.907 196 L HN 0.616 nan 8.230 nan 0.000 0.439 197 R N -1.011 119.388 120.500 -0.169 0.000 2.346 197 R HA 0.056 4.396 4.340 0.000 0.000 0.225 197 R C 1.944 178.224 176.300 -0.034 0.000 0.987 197 R CA 0.559 56.422 56.100 -0.394 0.000 1.106 197 R CB -0.241 29.659 30.300 -0.667 0.000 1.090 197 R HN 0.355 nan 8.270 nan 0.000 0.502 198 S N 0.706 116.442 115.700 0.060 0.000 2.478 198 S HA 0.013 4.483 4.470 0.000 0.000 0.222 198 S C 0.757 175.434 174.600 0.127 0.000 1.008 198 S CA -0.106 58.142 58.200 0.080 0.000 0.928 198 S CB 0.291 63.534 63.200 0.072 0.000 0.781 198 S HN 0.341 nan 8.310 nan 0.000 0.518 199 R N 0.455 121.067 120.500 0.187 0.000 2.856 199 R HA 0.515 4.855 4.340 0.000 0.000 0.258 199 R C -1.051 175.373 176.300 0.208 0.000 1.066 199 R CA -0.843 55.355 56.100 0.163 0.000 1.045 199 R CB 0.026 30.404 30.300 0.130 0.000 1.178 199 R HN -0.048 nan 8.270 nan 0.000 0.499 200 N N 2.033 120.781 118.700 0.080 0.000 2.454 200 N HA 0.129 4.869 4.740 0.000 0.000 0.254 200 N C -2.154 173.229 175.510 -0.212 0.000 1.228 200 N CA -0.756 52.272 53.050 -0.036 0.000 0.900 200 N CB 0.487 38.945 38.487 -0.049 0.000 1.089 200 N HN 0.431 nan 8.380 nan 0.000 0.449 201 P HA 0.042 nan 4.420 nan 0.000 0.272 201 P C 0.691 177.748 177.300 -0.406 0.000 1.230 201 P CA -0.121 62.475 63.100 -0.840 0.000 0.788 201 P CB 0.668 31.571 31.700 -1.328 0.000 0.949 202 I N -1.893 118.430 120.570 -0.411 0.000 2.500 202 I HA -0.000 4.170 4.170 0.000 0.000 0.252 202 I C 0.091 175.937 176.117 -0.452 0.000 1.142 202 I CA 0.976 61.976 61.300 -0.500 0.000 1.451 202 I CB -0.581 36.946 38.000 -0.788 0.000 1.093 202 I HN 0.050 nan 8.210 nan 0.000 0.430 203 Y N 0.974 121.104 120.300 -0.284 0.000 2.376 203 Y HA 0.698 5.248 4.550 0.000 0.000 0.340 203 Y C -0.117 175.794 175.900 0.017 0.000 0.965 203 Y CA -2.134 55.761 58.100 -0.342 0.000 1.078 203 Y CB 1.757 39.773 38.460 -0.740 0.000 1.193 203 Y HN -0.041 nan 8.280 nan 0.000 0.452 204 S N 3.350 119.191 115.700 0.235 0.000 2.614 204 S HA 0.538 5.008 4.470 0.000 0.000 0.259 204 S C -1.512 173.177 174.600 0.148 0.000 1.118 204 S CA -0.661 57.630 58.200 0.152 0.000 1.065 204 S CB -0.133 63.059 63.200 -0.014 0.000 1.121 204 S HN 0.888 nan 8.310 nan 0.000 0.458 205 N N 2.530 121.331 118.700 0.168 0.000 2.761 205 N HA 0.413 5.153 4.740 0.000 0.000 0.283 205 N C 0.250 175.735 175.510 -0.042 0.000 1.377 205 N CA -0.986 52.120 53.050 0.094 0.000 0.791 205 N CB 0.095 38.701 38.487 0.198 0.000 1.540 205 N HN 0.351 nan 8.380 nan 0.000 0.539 206 N N -0.629 117.958 118.700 -0.190 0.000 2.617 206 N HA -0.050 4.690 4.740 0.000 0.000 0.198 206 N C -0.540 174.607 175.510 -0.605 0.000 1.317 206 N CA 0.538 53.350 53.050 -0.397 0.000 0.892 206 N CB -0.512 37.675 38.487 -0.500 0.000 1.041 206 N HN 0.468 nan 8.380 nan 0.000 0.450 207 F N -0.386 119.535 119.950 -0.048 0.000 2.831 207 F HA 0.435 4.962 4.527 -0.000 0.000 0.334 207 F C 1.289 176.903 175.800 -0.310 0.000 1.071 207 F CA -0.190 57.761 58.000 -0.082 0.000 1.172 207 F CB 0.934 39.954 39.000 0.034 0.000 1.054 207 F HN 0.152 nan 8.300 nan 0.000 0.572 208 G N 0.306 108.861 108.800 -0.408 0.000 2.411 208 G HA2 0.449 4.409 3.960 0.000 0.000 0.295 208 G HA3 0.449 4.409 3.960 0.000 0.000 0.295 208 G C -1.751 172.600 174.900 -0.914 0.000 1.542 208 G CA -1.000 43.451 45.100 -1.082 0.000 0.814 208 G HN -0.120 nan 8.290 nan 0.000 0.557 209 K N -0.179 119.892 120.400 -0.547 0.000 2.324 209 K HA 0.598 4.918 4.320 0.000 0.000 0.253 209 K C -1.827 174.877 176.600 0.172 0.000 0.932 209 K CA -0.777 55.461 56.287 -0.083 0.000 0.799 209 K CB 2.726 35.236 32.500 0.017 0.000 1.154 209 K HN 0.288 nan 8.250 nan 0.000 0.425 210 F N 3.898 123.896 119.950 0.081 0.000 2.430 210 F HA 0.412 4.939 4.527 0.000 0.000 0.362 210 F C -1.365 174.313 175.800 -0.202 0.000 1.103 210 F CA -1.024 57.027 58.000 0.084 0.000 1.045 210 F CB 0.388 39.467 39.000 0.133 0.000 1.276 210 F HN 0.351 nan 8.300 nan 0.000 0.444 211 F N 3.274 123.222 119.950 -0.004 0.000 2.397 211 F HA 0.571 5.098 4.527 0.000 0.000 0.331 211 F C -0.011 175.810 175.800 0.036 0.000 1.090 211 F CA -0.686 57.323 58.000 0.016 0.000 1.065 211 F CB 1.583 40.577 39.000 -0.011 0.000 1.184 211 F HN 0.429 nan 8.300 nan 0.000 0.499 212 E N 2.702 123.033 120.200 0.220 0.000 2.451 212 E HA 0.404 4.754 4.350 0.000 0.000 0.295 212 E C -2.160 174.507 176.600 0.112 0.000 0.966 212 E CA -0.597 55.888 56.400 0.141 0.000 0.808 212 E CB 1.337 31.066 29.700 0.049 0.000 1.242 212 E HN 0.407 nan 8.360 nan 0.000 0.412 213 I N 3.471 124.143 120.570 0.170 0.000 2.404 213 I HA 0.376 4.546 4.170 0.000 0.000 0.293 213 I C 0.557 176.766 176.117 0.154 0.000 0.992 213 I CA -0.551 60.846 61.300 0.162 0.000 1.149 213 I CB 0.959 39.119 38.000 0.266 0.000 1.315 213 I HN 0.722 nan 8.210 nan 0.000 0.446 214 T N 2.235 116.841 114.554 0.087 0.000 2.949 214 T HA 0.501 4.851 4.350 0.000 0.000 0.287 214 T C -2.192 172.554 174.700 0.078 0.000 1.034 214 T CA -1.967 60.204 62.100 0.119 0.000 1.018 214 T CB 2.130 71.033 68.868 0.059 0.000 1.135 214 T HN 0.225 nan 8.240 nan 0.000 0.532 215 P HA -0.136 nan 4.420 nan 0.000 0.217 215 P C 1.420 178.728 177.300 0.013 0.000 1.148 215 P CA 1.008 64.137 63.100 0.048 0.000 0.828 215 P CB 0.039 31.782 31.700 0.071 0.000 0.783 216 E N 0.151 120.364 120.200 0.022 0.000 2.268 216 E HA -0.153 4.197 4.350 0.000 0.000 0.195 216 E C 1.432 178.025 176.600 -0.012 0.000 0.995 216 E CA 1.225 57.629 56.400 0.006 0.000 0.836 216 E CB -0.522 29.184 29.700 0.011 0.000 0.763 216 E HN 0.411 nan 8.360 nan 0.000 0.491 217 K N 0.233 120.621 120.400 -0.021 0.000 2.287 217 K HA 0.095 4.415 4.320 0.000 0.000 0.199 217 K C 1.004 177.552 176.600 -0.087 0.000 1.061 217 K CA -0.024 56.241 56.287 -0.038 0.000 0.976 217 K CB 0.428 32.916 32.500 -0.020 0.000 0.898 217 K HN -0.036 nan 8.250 nan 0.000 0.492 218 N N 2.076 120.691 118.700 -0.141 0.000 2.437 218 N HA 0.109 4.849 4.740 0.000 0.000 0.259 218 N C -2.120 173.261 175.510 -0.215 0.000 0.983 218 N CA -1.892 50.986 53.050 -0.285 0.000 0.937 218 N CB 1.446 39.577 38.487 -0.594 0.000 1.122 218 N HN -0.154 nan 8.380 nan 0.000 0.499 219 P HA -0.170 nan 4.420 nan 0.000 0.219 219 P C 0.835 178.071 177.300 -0.107 0.000 1.146 219 P CA 1.247 64.282 63.100 -0.109 0.000 0.808 219 P CB 0.489 32.139 31.700 -0.083 0.000 0.779 220 Q N -1.129 118.571 119.800 -0.166 0.000 2.123 220 Q HA -0.063 4.277 4.340 0.000 0.000 0.199 220 Q C 2.129 178.098 176.000 -0.051 0.000 0.966 220 Q CA 0.805 56.551 55.803 -0.096 0.000 0.845 220 Q CB -0.367 28.327 28.738 -0.073 0.000 0.907 220 Q HN 0.130 nan 8.270 nan 0.000 0.439 221 L N 0.305 121.462 121.223 -0.111 0.000 2.109 221 L HA -0.098 4.242 4.340 0.000 0.000 0.207 221 L C 2.291 179.168 176.870 0.012 0.000 1.086 221 L CA 1.537 56.374 54.840 -0.004 0.000 0.760 221 L CB -0.562 41.489 42.059 -0.014 0.000 0.910 221 L HN 0.099 nan 8.230 nan 0.000 0.437 222 R N -0.300 120.186 120.500 -0.023 0.000 2.091 222 R HA -0.194 4.146 4.340 0.000 0.000 0.238 222 R C 1.818 178.122 176.300 0.006 0.000 1.136 222 R CA 1.848 57.946 56.100 -0.003 0.000 0.959 222 R CB -0.200 30.088 30.300 -0.020 0.000 0.856 222 R HN 0.273 nan 8.270 nan 0.000 0.437 223 D N 0.377 120.776 120.400 -0.003 0.000 2.149 223 D HA -0.156 4.484 4.640 0.000 0.000 0.198 223 D C 1.627 177.940 176.300 0.021 0.000 0.990 223 D CA 1.332 55.334 54.000 0.003 0.000 0.839 223 D CB 0.003 40.799 40.800 -0.006 0.000 0.948 223 D HN 0.338 nan 8.370 nan 0.000 0.460 224 L N -0.374 120.873 121.223 0.039 0.000 2.592 224 L HA 0.097 4.437 4.340 0.000 0.000 0.227 224 L C 0.116 177.029 176.870 0.071 0.000 1.127 224 L CA -0.157 54.723 54.840 0.067 0.000 0.884 224 L CB -0.039 42.077 42.059 0.095 0.000 1.065 224 L HN -0.118 nan 8.230 nan 0.000 0.457 225 D N 1.453 121.885 120.400 0.053 0.000 2.737 225 D HA -0.216 4.424 4.640 0.000 0.000 0.238 225 D C -0.550 175.768 176.300 0.029 0.000 1.157 225 D CA 0.709 54.737 54.000 0.047 0.000 0.694 225 D CB -0.793 40.034 40.800 0.045 0.000 1.021 225 D HN 0.243 nan 8.370 nan 0.000 0.420 226 I N 1.265 121.863 120.570 0.047 0.000 2.656 226 I HA 0.452 4.622 4.170 0.000 0.000 0.292 226 I C 0.091 176.277 176.117 0.116 0.000 1.144 226 I CA -1.273 60.033 61.300 0.010 0.000 1.038 226 I CB 1.638 39.669 38.000 0.053 0.000 1.244 226 I HN 0.076 nan 8.210 nan 0.000 0.420 227 F N 5.316 125.324 119.950 0.097 0.000 2.492 227 F HA 0.836 5.363 4.527 0.000 0.000 0.327 227 F C -1.618 174.238 175.800 0.093 0.000 1.079 227 F CA -0.940 57.120 58.000 0.100 0.000 0.967 227 F CB 1.257 40.310 39.000 0.089 0.000 1.169 227 F HN 0.128 nan 8.300 nan 0.000 0.472 228 L N 3.161 124.684 121.223 0.501 0.000 2.346 228 L HA 0.656 4.996 4.340 0.000 0.000 0.276 228 L C -0.699 176.322 176.870 0.253 0.000 1.006 228 L CA -0.743 54.254 54.840 0.261 0.000 0.817 228 L CB 2.294 44.463 42.059 0.184 0.000 1.272 228 L HN 0.947 nan 8.230 nan 0.000 0.421 229 S N 0.651 116.418 115.700 0.112 0.000 2.546 229 S HA 0.611 5.081 4.470 0.000 0.000 0.272 229 S C -0.986 173.531 174.600 -0.139 0.000 1.140 229 S CA -0.717 57.513 58.200 0.049 0.000 0.920 229 S CB 2.010 65.297 63.200 0.144 0.000 1.083 229 S HN 0.450 nan 8.310 nan 0.000 0.476 230 S N 1.666 117.273 115.700 -0.156 0.000 2.605 230 S HA 0.743 5.213 4.470 0.000 0.000 0.308 230 S C -0.579 173.851 174.600 -0.283 0.000 1.113 230 S CA -0.382 57.684 58.200 -0.223 0.000 1.049 230 S CB 0.668 63.794 63.200 -0.122 0.000 1.001 230 S HN 1.807 nan 8.310 nan 0.000 0.480 231 V N 1.847 121.426 119.914 -0.559 0.000 2.823 231 V HA 0.765 4.885 4.120 0.000 0.000 0.312 231 V C -1.457 174.394 176.094 -0.405 0.000 1.072 231 V CA -0.825 61.161 62.300 -0.524 0.000 0.937 231 V CB 2.184 33.495 31.823 -0.853 0.000 1.013 231 V HN 0.723 nan 8.190 nan 0.000 0.430 232 D N 4.053 124.325 120.400 -0.214 0.000 2.308 232 D HA 0.624 5.264 4.640 0.000 0.000 0.242 232 D C -0.611 175.529 176.300 -0.267 0.000 1.059 232 D CA 0.142 54.027 54.000 -0.192 0.000 0.830 232 D CB 2.123 42.858 40.800 -0.108 0.000 1.161 232 D HN 0.672 nan 8.370 nan 0.000 0.494 233 I N 2.060 122.553 120.570 -0.128 0.000 2.411 233 I HA 0.192 4.362 4.170 0.000 0.000 0.284 233 I C 0.309 176.424 176.117 -0.003 0.000 1.012 233 I CA -0.691 60.576 61.300 -0.056 0.000 1.119 233 I CB 1.252 39.324 38.000 0.121 0.000 1.261 233 I HN 0.012 nan 8.210 nan 0.000 0.448 234 N N 5.319 124.021 118.700 0.002 0.000 2.479 234 N HA 0.035 4.775 4.740 0.000 0.000 0.257 234 N C 0.062 175.617 175.510 0.074 0.000 1.232 234 N CA -0.315 52.764 53.050 0.047 0.000 0.920 234 N CB 0.909 39.449 38.487 0.088 0.000 1.105 234 N HN 0.614 nan 8.380 nan 0.000 0.444 235 E N 0.786 121.024 120.200 0.064 0.000 2.508 235 E HA -0.059 4.291 4.350 0.000 0.000 0.266 235 E C 0.469 177.107 176.600 0.063 0.000 1.010 235 E CA 0.347 56.784 56.400 0.062 0.000 0.955 235 E CB 0.162 29.892 29.700 0.051 0.000 0.946 235 E HN 0.741 nan 8.360 nan 0.000 0.454 236 G N 2.116 110.945 108.800 0.049 0.000 2.351 236 G HA2 -0.008 3.952 3.960 0.000 0.000 0.297 236 G HA3 -0.008 3.952 3.960 0.000 0.000 0.297 236 G C -0.161 174.741 174.900 0.004 0.000 1.054 236 G CA 0.330 45.448 45.100 0.029 0.000 1.123 236 G HN 0.869 nan 8.290 nan 0.000 0.512 237 A N -0.275 122.554 122.820 0.015 0.000 2.599 237 A HA 1.014 5.334 4.320 0.000 0.000 0.290 237 A C -0.384 177.233 177.584 0.055 0.000 1.101 237 A CA -0.209 51.819 52.037 -0.015 0.000 0.674 237 A CB 1.274 20.287 19.000 0.021 0.000 1.277 237 A HN 1.971 nan 8.150 nan 0.000 0.419 238 L N -1.519 119.745 121.223 0.068 0.000 2.409 238 L HA 0.938 5.278 4.340 0.000 0.000 0.255 238 L C -1.472 175.516 176.870 0.195 0.000 1.027 238 L CA -1.074 53.840 54.840 0.123 0.000 0.834 238 L CB 1.795 43.885 42.059 0.051 0.000 1.426 238 L HN 0.674 nan 8.230 nan 0.000 0.411 239 L N 2.422 123.759 121.223 0.191 0.000 2.259 239 L HA 0.476 4.816 4.340 0.000 0.000 0.288 239 L C -0.226 176.665 176.870 0.034 0.000 1.051 239 L CA -0.211 54.697 54.840 0.113 0.000 0.824 239 L CB 0.666 42.850 42.059 0.208 0.000 1.206 239 L HN 0.596 nan 8.230 nan 0.000 0.429 240 L N 7.502 128.711 121.223 -0.023 0.000 2.693 240 L HA -0.057 4.283 4.340 0.000 0.000 0.292 240 L C -1.690 175.292 176.870 0.186 0.000 1.243 240 L CA -0.934 53.926 54.840 0.033 0.000 0.903 240 L CB -0.216 41.791 42.059 -0.087 0.000 1.160 240 L HN 0.529 nan 8.230 nan 0.000 0.496 241 P HA -0.063 nan 4.420 nan 0.000 0.263 241 P C -0.874 176.551 177.300 0.207 0.000 1.168 241 P CA 0.823 64.000 63.100 0.129 0.000 0.759 241 P CB 0.348 32.100 31.700 0.086 0.000 0.782 242 H N 0.712 119.695 119.070 -0.145 0.000 2.876 242 H HA 0.563 5.119 4.556 0.000 0.000 0.284 242 H C -1.626 173.698 175.328 -0.007 0.000 1.445 242 H CA -0.971 54.901 56.048 -0.295 0.000 1.141 242 H CB 0.309 29.463 29.762 -1.014 0.000 1.816 242 H HN 0.341 nan 8.280 nan 0.000 0.511 243 F N -0.258 119.511 119.950 -0.303 0.000 2.641 243 F HA 0.516 5.043 4.527 0.000 0.000 0.308 243 F C -1.455 174.321 175.800 -0.039 0.000 1.105 243 F CA -1.071 56.841 58.000 -0.146 0.000 0.964 243 F CB 1.448 40.441 39.000 -0.013 0.000 1.294 243 F HN 0.394 nan 8.300 nan 0.000 0.442 244 N N 1.825 120.645 118.700 0.200 0.000 2.472 244 N HA 0.125 4.865 4.740 0.000 0.000 0.277 244 N C 0.842 176.524 175.510 0.287 0.000 1.081 244 N CA 0.470 53.625 53.050 0.175 0.000 0.973 244 N CB 1.996 40.633 38.487 0.250 0.000 1.105 244 N HN 0.919 nan 8.380 nan 0.000 0.470 245 S N 3.072 118.900 115.700 0.212 0.000 2.353 245 S HA -0.212 4.258 4.470 0.000 0.000 0.222 245 S C 1.233 175.954 174.600 0.202 0.000 1.035 245 S CA 1.197 59.559 58.200 0.269 0.000 1.025 245 S CB -0.117 63.187 63.200 0.174 0.000 0.902 245 S HN 0.790 nan 8.310 nan 0.000 0.440 246 K N 0.391 120.883 120.400 0.155 0.000 2.481 246 K HA 0.592 4.912 4.320 0.000 0.000 0.210 246 K C 0.346 176.996 176.600 0.083 0.000 1.161 246 K CA 0.187 56.541 56.287 0.111 0.000 1.023 246 K CB 0.550 33.105 32.500 0.092 0.000 0.971 246 K HN 0.346 nan 8.250 nan 0.000 0.577 247 A N 2.103 124.993 122.820 0.116 0.000 2.331 247 A HA 0.505 4.825 4.320 0.000 0.000 0.283 247 A C -0.256 177.311 177.584 -0.027 0.000 1.142 247 A CA -0.679 51.388 52.037 0.049 0.000 0.812 247 A CB 0.060 19.158 19.000 0.164 0.000 1.074 247 A HN 0.331 nan 8.150 nan 0.000 0.497 248 I N 3.144 123.633 120.570 -0.134 0.000 2.304 248 I HA 0.217 4.387 4.170 0.000 0.000 0.291 248 I C -0.538 175.433 176.117 -0.243 0.000 1.018 248 I CA -0.401 60.782 61.300 -0.196 0.000 1.260 248 I CB 1.265 39.127 38.000 -0.230 0.000 1.390 248 I HN 0.263 nan 8.210 nan 0.000 0.475 249 V N 7.947 127.740 119.914 -0.203 0.000 2.439 249 V HA 0.373 4.493 4.120 0.000 0.000 0.282 249 V C 0.212 176.209 176.094 -0.161 0.000 1.039 249 V CA -0.427 61.775 62.300 -0.164 0.000 0.913 249 V CB 1.770 33.569 31.823 -0.040 0.000 0.983 249 V HN 0.485 nan 8.190 nan 0.000 0.460 250 I N 6.601 127.112 120.570 -0.097 0.000 2.359 250 I HA 0.339 4.509 4.170 0.000 0.000 0.284 250 I C -0.615 175.575 176.117 0.122 0.000 1.018 250 I CA -0.550 60.736 61.300 -0.023 0.000 1.173 250 I CB 1.321 39.296 38.000 -0.041 0.000 1.326 250 I HN 0.491 nan 8.210 nan 0.000 0.462 251 L N 7.841 129.125 121.223 0.101 0.000 2.325 251 L HA 0.871 5.211 4.340 0.000 0.000 0.278 251 L C -0.533 176.442 176.870 0.175 0.000 1.023 251 L CA -0.770 54.122 54.840 0.087 0.000 0.811 251 L CB 1.650 43.606 42.059 -0.172 0.000 1.249 251 L HN 0.323 nan 8.230 nan 0.000 0.431 252 V N 2.756 122.794 119.914 0.207 0.000 2.656 252 V HA 0.604 4.724 4.120 0.000 0.000 0.307 252 V C -0.338 175.908 176.094 0.255 0.000 1.051 252 V CA -0.692 61.759 62.300 0.251 0.000 0.893 252 V CB 1.802 33.795 31.823 0.284 0.000 0.999 252 V HN 0.756 nan 8.190 nan 0.000 0.426 253 I N 5.129 125.851 120.570 0.252 0.000 2.436 253 I HA 0.189 4.359 4.170 0.000 0.000 0.289 253 I C 1.285 177.525 176.117 0.204 0.000 1.083 253 I CA 0.573 62.024 61.300 0.253 0.000 1.372 253 I CB 0.000 38.137 38.000 0.228 0.000 1.408 253 I HN 1.013 nan 8.210 nan 0.000 0.516 254 N N 5.152 123.969 118.700 0.196 0.000 2.187 254 N HA -0.015 4.725 4.740 0.000 0.000 0.190 254 N C 0.060 175.639 175.510 0.114 0.000 1.052 254 N CA 0.557 53.695 53.050 0.146 0.000 0.863 254 N CB 0.605 39.172 38.487 0.135 0.000 1.041 254 N HN 0.544 nan 8.380 nan 0.000 0.447 255 E N -0.635 119.629 120.200 0.106 0.000 2.312 255 E HA 0.449 4.799 4.350 0.000 0.000 0.267 255 E C -0.044 176.612 176.600 0.094 0.000 0.894 255 E CA -0.365 56.085 56.400 0.083 0.000 0.773 255 E CB 1.846 31.580 29.700 0.056 0.000 1.241 255 E HN 0.591 nan 8.360 nan 0.000 0.432 256 G N 2.028 110.878 108.800 0.082 0.000 2.698 256 G HA2 -0.136 3.824 3.960 0.000 0.000 0.225 256 G HA3 -0.136 3.824 3.960 0.000 0.000 0.225 256 G C -1.092 173.871 174.900 0.105 0.000 1.345 256 G CA -0.230 44.922 45.100 0.086 0.000 0.871 256 G HN 0.501 nan 8.290 nan 0.000 0.540 257 D N -0.529 119.932 120.400 0.103 0.000 2.614 257 D HA 0.973 5.613 4.640 0.000 0.000 0.264 257 D C 0.381 176.750 176.300 0.115 0.000 1.092 257 D CA 0.627 54.692 54.000 0.108 0.000 1.071 257 D CB 1.744 42.595 40.800 0.085 0.000 1.443 257 D HN 1.808 nan 8.370 nan 0.000 0.528 258 A N 0.141 123.022 122.820 0.102 0.000 2.517 258 A HA 0.474 4.794 4.320 0.000 0.000 0.296 258 A C -1.968 175.648 177.584 0.054 0.000 0.983 258 A CA -0.893 51.202 52.037 0.096 0.000 0.634 258 A CB 0.747 19.836 19.000 0.149 0.000 1.341 258 A HN 0.396 nan 8.150 nan 0.000 0.438 259 N N 0.434 119.154 118.700 0.034 0.000 2.362 259 N HA 0.676 5.416 4.740 0.000 0.000 0.298 259 N C -1.119 174.373 175.510 -0.030 0.000 1.048 259 N CA -0.192 52.851 53.050 -0.012 0.000 0.858 259 N CB 1.754 40.238 38.487 -0.004 0.000 1.218 259 N HN 0.598 nan 8.380 nan 0.000 0.488 260 I N 1.054 121.553 120.570 -0.118 0.000 2.530 260 I HA 0.294 4.464 4.170 0.000 0.000 0.297 260 I C -0.142 175.905 176.117 -0.117 0.000 1.011 260 I CA -0.563 60.640 61.300 -0.162 0.000 1.107 260 I CB 1.882 39.590 38.000 -0.488 0.000 1.285 260 I HN 0.245 nan 8.210 nan 0.000 0.436 261 E N 6.191 126.393 120.200 0.004 0.000 2.216 261 E HA 0.405 4.755 4.350 0.000 0.000 0.260 261 E C -1.396 175.311 176.600 0.178 0.000 0.880 261 E CA -0.610 55.835 56.400 0.076 0.000 0.765 261 E CB 2.770 32.507 29.700 0.061 0.000 1.174 261 E HN 0.254 nan 8.360 nan 0.000 0.417 262 L N 4.628 126.005 121.223 0.256 0.000 2.349 262 L HA 0.573 4.913 4.340 0.000 0.000 0.278 262 L C -1.323 175.754 176.870 0.344 0.000 0.996 262 L CA -0.703 54.337 54.840 0.335 0.000 0.825 262 L CB 1.602 43.900 42.059 0.399 0.000 1.243 262 L HN 0.428 nan 8.230 nan 0.000 0.412 263 V N 5.427 125.489 119.914 0.246 0.000 2.581 263 V HA 0.976 5.096 4.120 0.000 0.000 0.303 263 V C 0.079 176.223 176.094 0.084 0.000 1.041 263 V CA 0.256 62.658 62.300 0.170 0.000 0.907 263 V CB 1.697 33.557 31.823 0.062 0.000 0.994 263 V HN 0.982 nan 8.190 nan 0.000 0.442 264 G N 5.537 114.382 108.800 0.074 0.000 3.015 264 G HA2 0.681 4.641 3.960 0.000 0.000 0.281 264 G HA3 0.681 4.641 3.960 0.000 0.000 0.281 264 G C -1.464 173.343 174.900 -0.155 0.000 1.386 264 G CA -0.820 44.143 45.100 -0.229 0.000 0.959 264 G HN 0.621 nan 8.290 nan 0.000 0.522 265 I N 0.352 120.796 120.570 -0.210 0.000 2.474 265 I HA 0.432 4.602 4.170 0.000 0.000 0.294 265 I C 0.206 176.316 176.117 -0.013 0.000 1.005 265 I CA -1.024 60.214 61.300 -0.103 0.000 1.113 265 I CB 1.620 39.538 38.000 -0.136 0.000 1.289 265 I HN 0.531 nan 8.210 nan 0.000 0.436 302 L N 2.015 123.230 121.223 -0.014 0.000 2.848 302 L HA -0.075 4.265 4.340 0.000 0.000 0.286 302 L C 0.829 177.686 176.870 -0.021 0.000 1.150 302 L CA 1.417 56.245 54.840 -0.020 0.000 0.958 302 L CB -1.088 40.953 42.059 -0.029 0.000 1.322 302 L HN 0.463 nan 8.230 nan 0.000 0.469 303 E N 2.193 122.381 120.200 -0.020 0.000 2.166 303 E HA 0.442 4.792 4.350 0.000 0.000 0.275 303 E C -0.262 176.319 176.600 -0.031 0.000 0.941 303 E CA -0.825 55.562 56.400 -0.021 0.000 0.784 303 E CB 2.492 32.183 29.700 -0.015 0.000 1.115 303 E HN 0.464 nan 8.360 nan 0.000 0.399 304 V N 0.969 120.861 119.914 -0.037 0.000 2.583 304 V HA 0.280 4.400 4.120 0.000 0.000 0.287 304 V C -0.287 175.769 176.094 -0.064 0.000 1.051 304 V CA -0.487 61.784 62.300 -0.049 0.000 1.010 304 V CB 1.217 33.015 31.823 -0.041 0.000 0.988 304 V HN 0.747 nan 8.190 nan 0.000 0.478 305 Q N 3.627 123.378 119.800 -0.082 0.000 2.330 305 Q HA 0.548 4.888 4.340 0.000 0.000 0.269 305 Q C -0.644 175.176 176.000 -0.300 0.000 1.022 305 Q CA -0.734 54.952 55.803 -0.195 0.000 0.796 305 Q CB 1.789 30.412 28.738 -0.191 0.000 1.271 305 Q HN 0.903 nan 8.270 nan 0.000 0.450 306 R N 2.426 122.731 120.500 -0.324 0.000 2.404 306 R HA 0.438 4.778 4.340 0.000 0.000 0.291 306 R C -1.225 174.857 176.300 -0.364 0.000 1.025 306 R CA -0.334 55.639 56.100 -0.212 0.000 0.991 306 R CB 0.979 31.229 30.300 -0.084 0.000 1.053 306 R HN 0.500 nan 8.270 nan 0.000 0.479 307 Y N 2.302 122.695 120.300 0.154 0.000 2.354 307 Y HA 0.433 4.983 4.550 0.000 0.000 0.330 307 Y C -0.037 175.991 175.900 0.214 0.000 1.011 307 Y CA -0.908 57.330 58.100 0.231 0.000 1.099 307 Y CB 1.547 40.212 38.460 0.343 0.000 1.179 307 Y HN 0.525 nan 8.280 nan 0.000 0.442 308 R N 1.584 122.262 120.500 0.296 0.000 2.716 308 R HA 1.015 5.355 4.340 0.000 0.000 0.271 308 R C -1.821 174.498 176.300 0.032 0.000 1.028 308 R CA -1.214 54.962 56.100 0.127 0.000 0.883 308 R CB 1.977 32.311 30.300 0.057 0.000 1.250 308 R HN 0.759 nan 8.270 nan 0.000 0.465 309 A N 0.902 123.652 122.820 -0.116 0.000 2.540 309 A HA 0.545 4.865 4.320 0.000 0.000 0.291 309 A C -1.846 175.593 177.584 -0.241 0.000 1.083 309 A CA -0.890 50.984 52.037 -0.272 0.000 0.650 309 A CB 1.617 20.214 19.000 -0.672 0.000 1.292 309 A HN 0.667 nan 8.150 nan 0.000 0.435 310 E N 0.832 120.890 120.200 -0.238 0.000 2.113 310 E HA 0.596 4.946 4.350 0.000 0.000 0.273 310 E C -0.897 175.691 176.600 -0.020 0.000 0.924 310 E CA -0.098 56.252 56.400 -0.084 0.000 0.764 310 E CB 1.203 30.890 29.700 -0.022 0.000 1.104 310 E HN 0.501 nan 8.360 nan 0.000 0.406 311 L N 1.471 122.735 121.223 0.068 0.000 2.360 311 L HA 0.643 4.983 4.340 0.000 0.000 0.271 311 L C 0.243 177.230 176.870 0.194 0.000 1.057 311 L CA -0.658 54.319 54.840 0.227 0.000 0.803 311 L CB 1.373 43.571 42.059 0.231 0.000 1.207 311 L HN 0.440 nan 8.230 nan 0.000 0.445 312 S N -0.691 115.143 115.700 0.223 0.000 2.811 312 S HA 0.244 4.714 4.470 0.000 0.000 0.311 312 S C -0.869 173.826 174.600 0.158 0.000 1.152 312 S CA -0.802 57.496 58.200 0.163 0.000 0.864 312 S CB 1.764 65.049 63.200 0.142 0.000 1.226 312 S HN 0.606 nan 8.310 nan 0.000 0.541 313 E N 0.535 120.805 120.200 0.117 0.000 2.465 313 E HA 0.017 4.367 4.350 0.000 0.000 0.260 313 E C -0.714 175.937 176.600 0.085 0.000 0.980 313 E CA 0.596 57.055 56.400 0.098 0.000 0.927 313 E CB 0.066 29.804 29.700 0.063 0.000 0.934 313 E HN 0.540 nan 8.360 nan 0.000 0.459 314 D N 2.027 122.484 120.400 0.095 0.000 2.876 314 D HA -0.151 4.489 4.640 0.000 0.000 0.196 314 D C -0.948 175.454 176.300 0.171 0.000 1.014 314 D CA 1.016 55.054 54.000 0.063 0.000 1.012 314 D CB -0.849 39.904 40.800 -0.079 0.000 1.080 314 D HN 0.491 nan 8.370 nan 0.000 0.438 315 D N -0.375 120.157 120.400 0.220 0.000 2.339 315 D HA 0.441 5.081 4.640 0.000 0.000 0.245 315 D C 0.204 176.702 176.300 0.331 0.000 1.115 315 D CA 0.004 54.176 54.000 0.286 0.000 0.917 315 D CB 1.365 42.371 40.800 0.344 0.000 1.192 315 D HN -0.137 nan 8.370 nan 0.000 0.428 316 V N 2.589 122.718 119.914 0.359 0.000 2.588 316 V HA 0.480 4.600 4.120 0.000 0.000 0.304 316 V C -0.886 175.519 176.094 0.518 0.000 1.042 316 V CA -0.860 61.663 62.300 0.371 0.000 0.877 316 V CB 1.732 33.705 31.823 0.250 0.000 0.996 316 V HN 0.393 nan 8.190 nan 0.000 0.425 317 F N 4.097 124.227 119.950 0.299 0.000 2.565 317 F HA 0.795 5.322 4.527 0.000 0.000 0.313 317 F C -0.765 175.145 175.800 0.184 0.000 1.091 317 F CA -0.604 57.587 58.000 0.318 0.000 0.915 317 F CB 2.061 41.201 39.000 0.233 0.000 1.208 317 F HN 0.257 nan 8.300 nan 0.000 0.453 318 V N 6.378 126.143 119.914 -0.249 0.000 2.417 318 V HA 0.429 4.549 4.120 0.000 0.000 0.291 318 V C -0.624 175.270 176.094 -0.333 0.000 1.024 318 V CA -0.587 61.610 62.300 -0.171 0.000 0.861 318 V CB 1.504 33.301 31.823 -0.043 0.000 0.985 318 V HN 0.490 nan 8.190 nan 0.000 0.436 319 I N 7.392 127.780 120.570 -0.304 0.000 2.359 319 I HA 0.416 4.586 4.170 0.000 0.000 0.284 319 I C -2.466 173.395 176.117 -0.427 0.000 1.018 319 I CA -2.021 59.014 61.300 -0.442 0.000 1.173 319 I CB 1.418 38.992 38.000 -0.710 0.000 1.326 319 I HN 0.405 nan 8.210 nan 0.000 0.462 320 P HA 0.145 nan 4.420 nan 0.000 0.268 320 P C -0.239 176.865 177.300 -0.328 0.000 1.204 320 P CA -0.255 62.472 63.100 -0.621 0.000 0.768 320 P CB 0.654 31.566 31.700 -1.314 0.000 0.842 321 A N 3.866 126.597 122.820 -0.148 0.000 2.587 321 A HA 0.291 4.611 4.320 0.000 0.000 0.235 321 A C 1.483 179.166 177.584 0.164 0.000 1.044 321 A CA 0.880 52.936 52.037 0.033 0.000 0.754 321 A CB -1.333 17.691 19.000 0.039 0.000 0.968 321 A HN 0.809 nan 8.150 nan 0.000 0.509 322 A N 1.112 124.071 122.820 0.231 0.000 4.030 322 A HA -0.202 4.118 4.320 0.000 0.000 0.261 322 A C 0.276 177.895 177.584 0.058 0.000 0.920 322 A CA 1.466 53.587 52.037 0.139 0.000 1.304 322 A CB -2.580 16.453 19.000 0.055 0.000 1.035 322 A HN 1.412 nan 8.150 nan 0.000 0.829 323 Y N 0.896 121.157 120.300 -0.065 0.000 2.531 323 Y HA 0.434 4.984 4.550 0.000 0.000 0.347 323 Y C -2.077 173.855 175.900 0.053 0.000 1.024 323 Y CA -1.709 56.350 58.100 -0.069 0.000 1.306 323 Y CB -0.043 38.331 38.460 -0.142 0.000 1.149 323 Y HN 0.203 nan 8.280 nan 0.000 0.527 324 P HA 0.128 nan 4.420 nan 0.000 0.271 324 P C -0.855 176.636 177.300 0.318 0.000 1.216 324 P CA 0.151 63.395 63.100 0.240 0.000 0.776 324 P CB 0.438 32.217 31.700 0.132 0.000 0.881 325 F N 1.680 121.633 119.950 0.004 0.000 2.745 325 F HA 0.806 5.333 4.527 0.000 0.000 0.316 325 F C -2.054 173.797 175.800 0.086 0.000 1.155 325 F CA -1.473 56.547 58.000 0.033 0.000 0.937 325 F CB 0.812 39.829 39.000 0.029 0.000 1.361 325 F HN 0.240 nan 8.300 nan 0.000 0.472 326 V N 1.558 121.438 119.914 -0.056 0.000 2.932 326 V HA 0.788 4.908 4.120 0.000 0.000 0.307 326 V C -1.996 174.114 176.094 0.026 0.000 1.147 326 V CA -0.696 61.541 62.300 -0.105 0.000 0.951 326 V CB 2.263 34.086 31.823 0.000 0.000 1.031 326 V HN 0.904 nan 8.190 nan 0.000 0.426 327 V N 6.007 125.963 119.914 0.070 0.000 2.378 327 V HA 0.486 4.606 4.120 0.000 0.000 0.288 327 V C -0.099 176.090 176.094 0.159 0.000 1.016 327 V CA -0.483 61.916 62.300 0.164 0.000 0.840 327 V CB 1.451 33.476 31.823 0.336 0.000 0.994 327 V HN 0.897 nan 8.190 nan 0.000 0.431 328 N N 3.368 122.134 118.700 0.110 0.000 2.476 328 N HA 0.609 5.349 4.740 0.000 0.000 0.257 328 N C -0.014 175.556 175.510 0.099 0.000 0.970 328 N CA -0.450 52.655 53.050 0.092 0.000 0.938 328 N CB 1.191 39.708 38.487 0.050 0.000 1.144 328 N HN 0.836 nan 8.380 nan 0.000 0.500 329 A N 2.345 125.235 122.820 0.116 0.000 2.450 329 A HA 0.164 4.484 4.320 0.000 0.000 0.255 329 A C 0.919 178.547 177.584 0.074 0.000 1.096 329 A CA -0.044 52.059 52.037 0.109 0.000 0.778 329 A CB 0.138 19.207 19.000 0.114 0.000 1.031 329 A HN 0.730 nan 8.150 nan 0.000 0.494 330 T N -1.100 113.497 114.554 0.071 0.000 3.293 330 T HA 0.526 4.876 4.350 0.000 0.000 0.276 330 T C -0.131 174.601 174.700 0.054 0.000 1.003 330 T CA 0.292 62.425 62.100 0.054 0.000 0.916 330 T CB -1.224 67.673 68.868 0.048 0.000 1.134 330 T HN 2.195 nan 8.240 nan 0.000 0.530 331 S N -0.151 115.584 115.700 0.059 0.000 2.843 331 S HA 0.081 4.551 4.470 0.000 0.000 0.275 331 S C -1.183 173.453 174.600 0.059 0.000 0.814 331 S CA -1.198 57.034 58.200 0.053 0.000 0.912 331 S CB -1.055 62.176 63.200 0.051 0.000 1.150 331 S HN 0.471 nan 8.310 nan 0.000 0.502 332 N N 0.565 119.293 118.700 0.048 0.000 2.036 332 N HA 0.133 4.873 4.740 0.000 0.000 0.288 332 N C -0.505 175.036 175.510 0.053 0.000 1.293 332 N CA 0.655 53.730 53.050 0.042 0.000 0.808 332 N CB 0.004 38.508 38.487 0.028 0.000 1.040 332 N HN 0.616 nan 8.380 nan 0.000 0.489 333 L N 2.824 124.080 121.223 0.055 0.000 2.370 333 L HA 0.574 4.914 4.340 0.000 0.000 0.266 333 L C -1.048 175.843 176.870 0.035 0.000 1.002 333 L CA -0.677 54.212 54.840 0.081 0.000 0.818 333 L CB 2.167 44.312 42.059 0.144 0.000 1.325 333 L HN 0.548 nan 8.230 nan 0.000 0.418 334 N N 3.040 121.774 118.700 0.058 0.000 2.519 334 N HA 0.561 5.301 4.740 0.000 0.000 0.291 334 N C -1.710 173.850 175.510 0.084 0.000 1.107 334 N CA -0.499 52.540 53.050 -0.018 0.000 0.904 334 N CB 0.986 39.466 38.487 -0.013 0.000 1.500 334 N HN 0.520 nan 8.380 nan 0.000 0.510 335 F N 1.765 121.740 119.950 0.042 0.000 2.579 335 F HA 0.765 5.292 4.527 0.000 0.000 0.324 335 F C -1.333 174.436 175.800 -0.053 0.000 1.058 335 F CA -1.387 56.635 58.000 0.037 0.000 0.944 335 F CB 1.114 40.171 39.000 0.094 0.000 1.245 335 F HN 0.254 nan 8.300 nan 0.000 0.477 336 L N 3.003 124.364 121.223 0.230 0.000 2.307 336 L HA 0.881 5.221 4.340 0.000 0.000 0.284 336 L C -0.913 175.950 176.870 -0.011 0.000 1.023 336 L CA -0.601 54.168 54.840 -0.119 0.000 0.810 336 L CB 1.258 43.093 42.059 -0.374 0.000 1.231 336 L HN 0.959 nan 8.230 nan 0.000 0.423 337 A N 4.690 127.443 122.820 -0.112 0.000 2.343 337 A HA 0.699 5.019 4.320 0.000 0.000 0.316 337 A C -1.371 176.062 177.584 -0.252 0.000 1.104 337 A CA -0.352 51.681 52.037 -0.006 0.000 0.768 337 A CB 0.460 19.652 19.000 0.319 0.000 1.213 337 A HN 0.603 nan 8.150 nan 0.000 0.456 338 F N 1.874 121.797 119.950 -0.045 0.000 2.361 338 F HA 0.474 5.001 4.527 0.000 0.000 0.364 338 F C 1.221 176.749 175.800 -0.454 0.000 1.120 338 F CA -0.084 57.804 58.000 -0.187 0.000 1.102 338 F CB 1.962 40.858 39.000 -0.174 0.000 1.183 338 F HN 0.666 nan 8.300 nan 0.000 0.476 339 G N 6.032 114.338 108.800 -0.824 0.000 2.448 339 G HA2 0.407 4.367 3.960 0.000 0.000 0.309 339 G HA3 0.407 4.367 3.960 0.000 0.000 0.309 339 G C -0.141 174.278 174.900 -0.803 0.000 1.027 339 G CA -0.424 43.692 45.100 -1.640 0.000 1.104 339 G HN 0.381 nan 8.290 nan 0.000 0.428 340 I N 1.891 122.153 120.570 -0.513 0.000 2.519 340 I HA 0.135 4.305 4.170 0.000 0.000 0.287 340 I C 1.194 177.168 176.117 -0.239 0.000 1.047 340 I CA -0.138 60.920 61.300 -0.403 0.000 1.381 340 I CB 0.680 38.373 38.000 -0.513 0.000 1.417 340 I HN 0.810 nan 8.210 nan 0.000 0.540 341 N N 3.343 121.966 118.700 -0.129 0.000 2.738 341 N HA -0.216 4.524 4.740 0.000 0.000 0.249 341 N C 0.854 176.363 175.510 -0.002 0.000 1.047 341 N CA 0.492 53.520 53.050 -0.036 0.000 0.707 341 N CB -0.050 38.420 38.487 -0.029 0.000 0.937 341 N HN 0.803 nan 8.380 nan 0.000 0.545 342 A N 0.066 122.890 122.820 0.007 0.000 2.066 342 A HA -0.056 4.264 4.320 0.000 0.000 0.218 342 A C 0.936 178.627 177.584 0.179 0.000 1.157 342 A CA 0.625 52.752 52.037 0.151 0.000 0.670 342 A CB -0.019 19.119 19.000 0.230 0.000 0.804 342 A HN 0.562 nan 8.150 nan 0.000 0.453 343 E N 0.955 121.220 120.200 0.109 0.000 2.966 343 E HA -0.142 4.208 4.350 0.000 0.000 0.254 343 E C -0.233 176.419 176.600 0.087 0.000 0.923 343 E CA 0.513 56.966 56.400 0.087 0.000 0.960 343 E CB -0.295 29.440 29.700 0.059 0.000 0.901 343 E HN 0.436 nan 8.360 nan 0.000 0.525 344 N N 2.033 120.780 118.700 0.077 0.000 2.708 344 N HA -0.269 4.471 4.740 0.000 0.000 0.249 344 N C -0.201 175.354 175.510 0.075 0.000 1.097 344 N CA 1.018 54.106 53.050 0.063 0.000 0.710 344 N CB -0.917 37.599 38.487 0.049 0.000 1.032 344 N HN 0.533 nan 8.380 nan 0.000 0.551 345 N N 0.779 119.544 118.700 0.108 0.000 2.518 345 N HA 0.092 4.832 4.740 0.000 0.000 0.266 345 N C -0.382 175.169 175.510 0.069 0.000 1.196 345 N CA 0.331 53.456 53.050 0.125 0.000 0.947 345 N CB 0.619 39.247 38.487 0.234 0.000 1.098 345 N HN 0.156 nan 8.380 nan 0.000 0.450 346 Q N 1.617 121.450 119.800 0.056 0.000 2.342 346 Q HA 0.366 4.706 4.340 0.000 0.000 0.267 346 Q C -1.140 174.833 176.000 -0.045 0.000 1.038 346 Q CA -0.605 55.201 55.803 0.006 0.000 0.832 346 Q CB 1.511 30.255 28.738 0.010 0.000 1.323 346 Q HN 0.573 nan 8.270 nan 0.000 0.448 347 R N 2.166 122.611 120.500 -0.091 0.000 2.295 347 R HA 0.512 4.852 4.340 0.000 0.000 0.324 347 R C -1.193 174.898 176.300 -0.347 0.000 0.968 347 R CA -0.316 55.664 56.100 -0.200 0.000 0.837 347 R CB 0.476 30.693 30.300 -0.137 0.000 1.133 347 R HN 0.556 nan 8.270 nan 0.000 0.450 348 N N 3.918 122.216 118.700 -0.671 0.000 2.446 348 N HA 0.280 5.020 4.740 0.000 0.000 0.265 348 N C -1.435 173.691 175.510 -0.640 0.000 0.975 348 N CA -0.271 52.368 53.050 -0.685 0.000 0.928 348 N CB 0.897 38.745 38.487 -1.066 0.000 1.160 348 N HN 0.308 nan 8.380 nan 0.000 0.495 349 F N 0.922 120.759 119.950 -0.187 0.000 2.377 349 F HA 0.339 4.866 4.527 0.000 0.000 0.328 349 F C 1.300 177.070 175.800 -0.050 0.000 1.094 349 F CA -0.667 57.271 58.000 -0.103 0.000 1.093 349 F CB 1.049 39.936 39.000 -0.189 0.000 1.214 349 F HN 0.354 nan 8.300 nan 0.000 0.518 350 L N 2.231 123.564 121.223 0.184 0.000 2.728 350 L HA 0.532 4.872 4.340 0.000 0.000 0.238 350 L C 0.050 176.960 176.870 0.067 0.000 1.143 350 L CA -0.083 54.835 54.840 0.130 0.000 0.937 350 L CB -0.184 41.961 42.059 0.143 0.000 1.225 350 L HN 0.616 nan 8.230 nan 0.000 0.507 351 A N -0.240 122.606 122.820 0.044 0.000 2.582 351 A HA 0.722 5.042 4.320 0.000 0.000 0.297 351 A C -0.257 177.254 177.584 -0.123 0.000 1.059 351 A CA 0.047 52.062 52.037 -0.037 0.000 0.705 351 A CB 1.050 20.028 19.000 -0.037 0.000 1.279 351 A HN 0.205 nan 8.150 nan 0.000 0.404 352 G N 0.764 109.468 108.800 -0.159 0.000 2.440 352 G HA2 0.302 4.262 3.960 0.000 0.000 0.684 352 G HA3 0.302 4.262 3.960 0.000 0.000 0.684 352 G C 0.075 174.822 174.900 -0.255 0.000 1.309 352 G CA 0.473 45.418 45.100 -0.258 0.000 0.931 352 G HN 1.050 nan 8.290 nan 0.000 0.612 353 E N 0.260 120.286 120.200 -0.289 0.000 1.998 353 E HA 0.064 4.414 4.350 0.000 0.000 0.195 353 E C 1.420 177.865 176.600 -0.258 0.000 0.994 353 E CA 1.418 57.679 56.400 -0.231 0.000 0.835 353 E CB -0.111 29.466 29.700 -0.206 0.000 0.786 353 E HN 0.585 nan 8.360 nan 0.000 0.467 354 K N 1.234 121.404 120.400 -0.383 0.000 2.380 354 K HA -0.031 4.289 4.320 0.000 0.000 0.267 354 K C -0.314 176.113 176.600 -0.289 0.000 0.990 354 K CA 0.458 56.548 56.287 -0.329 0.000 0.946 354 K CB 0.286 32.572 32.500 -0.356 0.000 0.937 354 K HN 0.179 nan 8.250 nan 0.000 0.491 355 D N 0.814 121.171 120.400 -0.070 0.000 2.931 355 D HA -0.222 4.418 4.640 0.000 0.000 0.228 355 D C -0.330 176.005 176.300 0.058 0.000 1.180 355 D CA 0.963 54.994 54.000 0.053 0.000 0.784 355 D CB -0.912 40.025 40.800 0.228 0.000 1.093 355 D HN 0.508 nan 8.370 nan 0.000 0.421 356 N N 0.785 119.474 118.700 -0.019 0.000 2.405 356 N HA 0.076 4.816 4.740 0.000 0.000 0.260 356 N C 1.098 176.626 175.510 0.030 0.000 1.152 356 N CA 0.067 53.122 53.050 0.008 0.000 0.948 356 N CB 1.456 39.918 38.487 -0.042 0.000 1.111 356 N HN -0.008 nan 8.380 nan 0.000 0.485 357 V N 4.917 124.861 119.914 0.049 0.000 2.548 357 V HA -0.154 3.966 4.120 0.000 0.000 0.249 357 V C 1.934 178.080 176.094 0.085 0.000 1.055 357 V CA 1.366 63.702 62.300 0.059 0.000 1.065 357 V CB 0.084 31.946 31.823 0.065 0.000 0.681 357 V HN 0.547 nan 8.190 nan 0.000 0.462 358 V N 0.658 120.634 119.914 0.103 0.000 2.343 358 V HA -0.211 3.909 4.120 0.000 0.000 0.247 358 V C 2.540 178.695 176.094 0.102 0.000 1.051 358 V CA 2.205 64.584 62.300 0.131 0.000 1.036 358 V CB -0.902 31.005 31.823 0.139 0.000 0.654 358 V HN 0.491 nan 8.190 nan 0.000 0.451 359 R N -0.043 120.493 120.500 0.059 0.000 2.357 359 R HA -0.073 4.267 4.340 0.000 0.000 0.202 359 R C 1.918 178.240 176.300 0.036 0.000 1.047 359 R CA 0.528 56.651 56.100 0.038 0.000 1.034 359 R CB -0.123 30.180 30.300 0.004 0.000 0.875 359 R HN 0.543 nan 8.270 nan 0.000 0.473 360 Q N 0.157 119.984 119.800 0.045 0.000 2.396 360 Q HA 0.179 4.519 4.340 0.000 0.000 0.209 360 Q C 0.718 176.742 176.000 0.039 0.000 0.906 360 Q CA 0.217 56.041 55.803 0.036 0.000 0.927 360 Q CB 0.503 29.262 28.738 0.036 0.000 1.069 360 Q HN 0.318 nan 8.270 nan 0.000 0.523 361 I N 2.818 123.418 120.570 0.051 0.000 2.598 361 I HA -0.049 4.121 4.170 0.000 0.000 0.284 361 I C 0.502 176.637 176.117 0.030 0.000 1.140 361 I CA 0.036 61.359 61.300 0.038 0.000 1.420 361 I CB 0.353 38.379 38.000 0.042 0.000 1.387 361 I HN -0.027 nan 8.210 nan 0.000 0.553 362 E N 5.980 126.189 120.200 0.015 0.000 2.534 362 E HA -0.115 4.235 4.350 0.000 0.000 0.264 362 E C 0.904 177.513 176.600 0.015 0.000 0.981 362 E CA 0.112 56.519 56.400 0.012 0.000 0.948 362 E CB 0.541 30.242 29.700 0.003 0.000 0.934 362 E HN 0.497 nan 8.360 nan 0.000 0.459 363 R N 2.203 122.714 120.500 0.019 0.000 2.112 363 R HA -0.277 4.063 4.340 0.000 0.000 0.242 363 R C 2.216 178.526 176.300 0.017 0.000 1.137 363 R CA 2.003 58.117 56.100 0.025 0.000 0.944 363 R CB -0.240 30.072 30.300 0.020 0.000 0.857 363 R HN 0.495 nan 8.270 nan 0.000 0.435 364 Q N 0.036 119.839 119.800 0.005 0.000 2.045 364 Q HA -0.147 4.193 4.340 0.000 0.000 0.206 364 Q C 2.173 178.162 176.000 -0.018 0.000 0.991 364 Q CA 1.725 57.525 55.803 -0.003 0.000 0.851 364 Q CB -0.568 28.166 28.738 -0.006 0.000 0.911 364 Q HN 0.174 nan 8.270 nan 0.000 0.418 365 V N 0.913 120.810 119.914 -0.028 0.000 2.490 365 V HA -0.276 3.844 4.120 0.000 0.000 0.250 365 V C 2.186 178.217 176.094 -0.106 0.000 1.061 365 V CA 1.876 64.139 62.300 -0.062 0.000 1.064 365 V CB -0.688 31.101 31.823 -0.056 0.000 0.670 365 V HN 0.415 nan 8.190 nan 0.000 0.461 366 Q N -0.248 119.520 119.800 -0.053 0.000 2.050 366 Q HA -0.230 4.110 4.340 0.000 0.000 0.202 366 Q C 2.434 178.431 176.000 -0.004 0.000 0.980 366 Q CA 1.528 57.313 55.803 -0.030 0.000 0.840 366 Q CB -0.332 28.485 28.738 0.132 0.000 0.898 366 Q HN 0.606 nan 8.270 nan 0.000 0.424 367 E N 1.178 121.395 120.200 0.029 0.000 2.160 367 E HA -0.183 4.167 4.350 0.000 0.000 0.195 367 E C 1.868 178.467 176.600 -0.002 0.000 0.991 367 E CA 0.894 57.319 56.400 0.041 0.000 0.810 367 E CB 0.015 29.732 29.700 0.028 0.000 0.742 367 E HN 0.362 nan 8.360 nan 0.000 0.466 368 L N -0.209 120.980 121.223 -0.057 0.000 2.127 368 L HA -0.013 4.327 4.340 0.000 0.000 0.203 368 L C 2.651 179.436 176.870 -0.141 0.000 1.080 368 L CA 0.876 55.670 54.840 -0.077 0.000 0.768 368 L CB -0.358 41.657 42.059 -0.074 0.000 0.924 368 L HN 0.070 nan 8.230 nan 0.000 0.444 369 A N -0.267 122.377 122.820 -0.293 0.000 1.968 369 A HA -0.003 4.317 4.320 0.000 0.000 0.217 369 A C 0.685 177.956 177.584 -0.521 0.000 1.169 369 A CA 0.834 52.565 52.037 -0.510 0.000 0.638 369 A CB -0.304 18.186 19.000 -0.851 0.000 0.812 369 A HN 0.265 nan 8.150 nan 0.000 0.446 370 F N -1.328 118.622 119.950 -0.001 0.000 2.532 370 F HA 0.387 4.914 4.527 0.000 0.000 0.321 370 F C -1.245 174.553 175.800 -0.003 0.000 1.089 370 F CA -2.454 55.544 58.000 -0.002 0.000 0.926 370 F CB 1.538 40.538 39.000 -0.001 0.000 1.168 370 F HN -0.116 nan 8.300 nan 0.000 0.459 371 P HA -0.141 nan 4.420 nan 0.000 0.214 371 P C 0.794 178.145 177.300 0.085 0.000 1.169 371 P CA 1.117 64.276 63.100 0.098 0.000 0.908 371 P CB -0.294 31.450 31.700 0.074 0.000 0.791 372 G N 0.580 109.432 108.800 0.086 0.000 2.568 372 G HA2 0.153 4.113 3.960 0.000 0.000 0.231 372 G HA3 0.153 4.113 3.960 0.000 0.000 0.231 372 G C 0.547 175.488 174.900 0.068 0.000 1.261 372 G CA 0.358 45.494 45.100 0.060 0.000 0.855 372 G HN 0.481 nan 8.290 nan 0.000 0.576 373 S N 0.733 116.459 115.700 0.044 0.000 2.641 373 S HA 0.318 4.789 4.470 0.000 0.000 0.251 373 S C 1.878 176.507 174.600 0.050 0.000 1.332 373 S CA 0.305 58.528 58.200 0.039 0.000 0.968 373 S CB 0.763 63.978 63.200 0.024 0.000 0.987 373 S HN 1.524 nan 8.310 nan 0.000 0.587 374 A N -0.382 122.463 122.820 0.040 0.000 2.172 374 A HA -0.009 4.311 4.320 0.000 0.000 0.216 374 A C 2.253 179.858 177.584 0.035 0.000 1.154 374 A CA 0.936 52.999 52.037 0.044 0.000 0.701 374 A CB -0.680 18.339 19.000 0.031 0.000 0.789 374 A HN 0.820 nan 8.150 nan 0.000 0.465 375 Q N -0.624 119.191 119.800 0.025 0.000 2.226 375 Q HA -0.084 4.256 4.340 0.000 0.000 0.199 375 Q C 0.889 176.896 176.000 0.012 0.000 0.945 375 Q CA 0.999 56.811 55.803 0.015 0.000 0.861 375 Q CB -0.099 28.645 28.738 0.010 0.000 0.953 375 Q HN 0.549 nan 8.270 nan 0.000 0.490 376 D N 0.384 120.793 120.400 0.015 0.000 2.309 376 D HA -0.105 4.535 4.640 0.000 0.000 0.212 376 D C 1.737 178.035 176.300 -0.003 0.000 0.968 376 D CA 0.651 54.654 54.000 0.005 0.000 0.882 376 D CB 0.120 40.927 40.800 0.011 0.000 0.918 376 D HN 0.033 nan 8.370 nan 0.000 0.503 377 V N 0.388 120.313 119.914 0.019 0.000 2.365 377 V HA -0.104 4.016 4.120 0.000 0.000 0.232 377 V C 2.317 178.412 176.094 0.002 0.000 1.065 377 V CA 0.905 63.215 62.300 0.017 0.000 1.054 377 V CB -0.527 31.361 31.823 0.108 0.000 0.685 377 V HN 0.075 nan 8.190 nan 0.000 0.480 378 E N 0.157 120.370 120.200 0.021 0.000 2.284 378 E HA -0.314 4.036 4.350 0.000 0.000 0.200 378 E C 2.299 178.893 176.600 -0.008 0.000 1.008 378 E CA 1.562 57.967 56.400 0.009 0.000 0.829 378 E CB -0.042 29.667 29.700 0.014 0.000 0.744 378 E HN 0.372 nan 8.360 nan 0.000 0.491 379 R N 0.149 120.642 120.500 -0.011 0.000 2.075 379 R HA -0.040 4.300 4.340 0.000 0.000 0.226 379 R C 2.575 178.856 176.300 -0.031 0.000 1.114 379 R CA 0.852 56.940 56.100 -0.019 0.000 0.972 379 R CB -0.172 30.119 30.300 -0.015 0.000 0.869 379 R HN 0.306 nan 8.270 nan 0.000 0.437 380 L N 0.962 122.160 121.223 -0.041 0.000 2.044 380 L HA -0.030 4.310 4.340 0.000 0.000 0.205 380 L C 1.351 178.183 176.870 -0.064 0.000 1.075 380 L CA 1.106 55.910 54.840 -0.059 0.000 0.747 380 L CB -0.042 41.967 42.059 -0.083 0.000 0.903 380 L HN 0.219 nan 8.230 nan 0.000 0.435 381 L N 0.755 121.941 121.223 -0.061 0.000 2.949 381 L HA -0.079 4.261 4.340 0.000 0.000 0.263 381 L C 1.190 178.031 176.870 -0.048 0.000 1.190 381 L CA 0.248 55.055 54.840 -0.056 0.000 1.022 381 L CB -0.469 41.570 42.059 -0.034 0.000 1.313 381 L HN 0.234 nan 8.230 nan 0.000 0.413 382 K N -0.953 119.418 120.400 -0.049 0.000 2.589 382 K HA 0.081 4.401 4.320 0.000 0.000 0.218 382 K C 1.618 178.188 176.600 -0.049 0.000 1.468 382 K CA 0.071 56.330 56.287 -0.047 0.000 1.002 382 K CB 0.333 32.812 32.500 -0.035 0.000 1.200 382 K HN -0.220 nan 8.250 nan 0.000 0.614 383 K N 0.617 120.987 120.400 -0.050 0.000 2.001 383 K HA -0.142 4.178 4.320 0.000 0.000 0.214 383 K C 0.531 177.099 176.600 -0.053 0.000 1.050 383 K CA 1.217 57.476 56.287 -0.047 0.000 0.934 383 K CB -0.473 31.998 32.500 -0.048 0.000 0.718 383 K HN 0.150 nan 8.250 nan 0.000 0.443 384 Q N 1.686 121.447 119.800 -0.066 0.000 2.262 384 Q HA -0.044 4.296 4.340 0.000 0.000 0.272 384 Q C 0.288 176.236 176.000 -0.086 0.000 1.076 384 Q CA 0.555 56.311 55.803 -0.079 0.000 0.905 384 Q CB 0.567 29.246 28.738 -0.098 0.000 1.182 384 Q HN -0.004 nan 8.270 nan 0.000 0.390 385 R N 2.549 123.006 120.500 -0.072 0.000 2.362 385 R HA 0.164 4.504 4.340 0.000 0.000 0.227 385 R C -0.188 176.061 176.300 -0.085 0.000 0.905 385 R CA 0.008 56.066 56.100 -0.071 0.000 1.067 385 R CB 0.497 30.772 30.300 -0.043 0.000 1.078 385 R HN 0.563 nan 8.270 nan 0.000 0.516 386 E N 0.155 120.297 120.200 -0.098 0.000 2.302 386 E HA 0.340 4.690 4.350 0.000 0.000 0.255 386 E C -0.832 175.616 176.600 -0.252 0.000 1.099 386 E CA -0.285 56.051 56.400 -0.105 0.000 0.929 386 E CB 1.256 30.938 29.700 -0.030 0.000 1.203 386 E HN -0.189 nan 8.360 nan 0.000 0.459 387 S N 0.174 115.679 115.700 -0.325 0.000 2.548 387 S HA 0.355 4.825 4.470 0.000 0.000 0.276 387 S C -0.942 173.182 174.600 -0.794 0.000 1.129 387 S CA -0.460 57.274 58.200 -0.776 0.000 0.931 387 S CB 0.613 63.186 63.200 -1.044 0.000 1.068 387 S HN 0.774 nan 8.310 nan 0.000 0.480 388 Y N -0.080 119.693 120.300 -0.879 0.000 2.729 388 Y HA -0.363 4.187 4.550 0.000 0.000 0.483 388 Y C -0.023 175.395 175.900 -0.804 0.000 1.111 388 Y CA 1.496 58.873 58.100 -1.205 0.000 2.927 388 Y CB -1.024 36.698 38.460 -1.230 0.000 0.984 388 Y HN 0.601 nan 8.280 nan 0.000 0.571 389 F N 0.980 120.934 119.950 0.007 0.000 2.449 389 F HA 0.593 5.120 4.527 0.000 0.000 0.342 389 F C 0.085 175.883 175.800 -0.002 0.000 1.127 389 F CA -0.940 57.095 58.000 0.058 0.000 0.975 389 F CB 1.753 40.866 39.000 0.188 0.000 1.146 389 F HN -0.019 nan 8.300 nan 0.000 0.444 390 V N -0.848 119.072 119.914 0.009 0.000 2.914 390 V HA 0.603 4.723 4.120 0.000 0.000 0.314 390 V C -0.749 174.979 176.094 -0.610 0.000 1.084 390 V CA -0.901 61.249 62.300 -0.249 0.000 0.963 390 V CB 2.011 33.731 31.823 -0.171 0.000 1.025 390 V HN 0.554 nan 8.190 nan 0.000 0.432 391 D N 2.398 122.170 120.400 -1.047 0.000 2.401 391 D HA 0.567 5.207 4.640 0.000 0.000 0.254 391 D C 0.365 176.439 176.300 -0.376 0.000 1.192 391 D CA 0.937 54.357 54.000 -0.967 0.000 0.885 391 D CB 1.351 41.679 40.800 -0.787 0.000 1.147 391 D HN 1.118 nan 8.370 nan 0.000 0.478 392 A N 0.000 122.673 122.820 -0.245 0.000 2.254 392 A HA 0.000 4.320 4.320 0.000 0.000 0.244 392 A CA 0.000 51.966 52.037 -0.118 0.000 0.836 392 A CB 0.000 18.961 19.000 -0.066 0.000 0.831 392 A HN 0.000 nan 8.150 nan 0.000 0.486