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 3hvy_1_B DATA FIRST_RESID 0 DATA SEQUENCE GXLEFTKRSL XNKYNINERV LELYERALND VEKEFKYYDE IREYNQLKVL DATA SEQUENCE KAFQEERISE SHFTNSSGYG YNDIGRDSLD RVYANIFNTE SAFVRPHFVN DATA SEQUENCE GTHAIGAALF GNLRPNDTXX SICGXPYDTL HDIIGXDDSK KVGSLREYGV DATA SEQUENCE KYKXVDLKDG KVDINTVKEE LKKDDSIKLI HIQRSTGYGW RKSLRIAEIA DATA SEQUENCE EIIKSIREVN ENVIVFVDNC YGEFVEEKEP TDVGADIIAG SLIKNIGGGI DATA SEQUENCE ATTGGYIAGK EEYVTQATFR VTVPGIGGEC GSTFGVXRSL YEGLFXAPHV DATA SEQUENCE TIEAVKGAVF CARIXELAGF DVLPKYNDKR TDIIQAIKFN DEKKLIDFIK DATA SEQUENCE GIQTASPVDS FVQCXXXXXX XXXXKVIXAA GTFVQGASIE LSADAPIREP DATA SEQUENCE YIGYLQGGLT FDHAKLGVLI ALSKLI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 0 G C 0.000 174.951 174.900 0.085 0.000 0.946 0 G CA 0.000 45.137 45.100 0.062 0.000 0.502 3 E N 1.427 121.651 120.200 0.040 0.000 2.110 3 E HA -0.152 4.196 4.350 -0.002 0.000 0.193 3 E C 1.977 178.596 176.600 0.032 0.000 0.988 3 E CA 2.594 59.016 56.400 0.036 0.000 0.804 3 E CB 0.018 29.736 29.700 0.030 0.000 0.745 3 E HN 0.570 nan 8.360 nan 0.000 0.458 4 F N -0.193 119.773 119.950 0.028 0.000 2.234 4 F HA -0.106 4.419 4.527 -0.002 0.000 0.299 4 F C 2.562 178.378 175.800 0.027 0.000 1.087 4 F CA 1.802 59.816 58.000 0.024 0.000 1.340 4 F CB -1.337 37.675 39.000 0.021 0.000 1.031 4 F HN 0.133 nan 8.300 nan 0.000 0.500 5 T N -1.219 113.354 114.554 0.032 0.000 2.737 5 T HA -0.147 4.201 4.350 -0.002 0.000 0.265 5 T C 2.063 176.783 174.700 0.033 0.000 1.038 5 T CA 1.563 63.682 62.100 0.033 0.000 1.144 5 T CB -0.464 68.424 68.868 0.033 0.000 0.866 5 T HN 0.582 nan 8.240 nan 0.000 0.434 6 K N 0.982 121.405 120.400 0.038 0.000 2.020 6 K HA -0.153 4.165 4.320 -0.002 0.000 0.212 6 K C 2.531 179.153 176.600 0.035 0.000 1.050 6 K CA 1.374 57.685 56.287 0.040 0.000 0.929 6 K CB -0.077 32.453 32.500 0.050 0.000 0.714 6 K HN 0.208 nan 8.250 nan 0.000 0.443 7 R N -0.102 120.415 120.500 0.029 0.000 2.081 7 R HA -0.101 4.238 4.340 -0.002 0.000 0.235 7 R C 2.661 178.969 176.300 0.014 0.000 1.131 7 R CA 1.543 57.655 56.100 0.020 0.000 0.960 7 R CB -0.401 29.908 30.300 0.015 0.000 0.856 7 R HN 0.202 nan 8.270 nan 0.000 0.436 8 S N 0.589 116.299 115.700 0.017 0.000 2.368 8 S HA -0.025 4.443 4.470 -0.002 0.000 0.224 8 S C 1.136 175.750 174.600 0.023 0.000 1.029 8 S CA 0.523 58.727 58.200 0.007 0.000 0.988 8 S CB -0.137 63.075 63.200 0.020 0.000 0.838 8 S HN 0.085 nan 8.310 nan 0.000 0.462 12 K N 0.385 120.674 120.400 -0.185 0.000 2.098 12 K HA 0.212 4.530 4.320 -0.002 0.000 0.203 12 K C 0.566 176.886 176.600 -0.467 0.000 1.051 12 K CA 1.490 57.523 56.287 -0.423 0.000 0.957 12 K CB -0.043 32.027 32.500 -0.718 0.000 0.738 12 K HN 0.208 nan 8.250 nan 0.000 0.447 13 Y N 0.582 120.877 120.300 -0.009 0.000 2.557 13 Y HA 0.341 4.890 4.550 -0.002 0.000 0.247 13 Y C -0.277 175.617 175.900 -0.009 0.000 1.164 13 Y CA -0.607 57.486 58.100 -0.013 0.000 1.218 13 Y CB 0.192 38.639 38.460 -0.021 0.000 1.210 13 Y HN 0.034 nan 8.280 nan 0.000 0.529 14 N N 0.882 119.636 118.700 0.090 0.000 2.721 14 N HA -0.225 4.513 4.740 -0.002 0.000 0.249 14 N C -0.406 175.149 175.510 0.075 0.000 1.072 14 N CA 0.733 53.822 53.050 0.064 0.000 0.710 14 N CB -1.432 37.084 38.487 0.048 0.000 0.993 14 N HN 0.421 nan 8.380 nan 0.000 0.547 15 I N 1.115 121.740 120.570 0.091 0.000 2.618 15 I HA -0.086 4.083 4.170 -0.002 0.000 0.284 15 I C 1.089 177.241 176.117 0.058 0.000 1.146 15 I CA -0.108 61.234 61.300 0.070 0.000 1.425 15 I CB 0.368 38.406 38.000 0.063 0.000 1.383 15 I HN 0.253 nan 8.210 nan 0.000 0.562 16 N N 4.555 123.290 118.700 0.058 0.000 2.502 16 N HA 0.195 4.933 4.740 -0.002 0.000 0.280 16 N C 0.399 175.945 175.510 0.060 0.000 1.223 16 N CA -0.685 52.398 53.050 0.054 0.000 0.966 16 N CB 0.698 39.215 38.487 0.051 0.000 1.203 16 N HN 0.346 nan 8.380 nan 0.000 0.565 17 E N -0.100 120.133 120.200 0.054 0.000 2.106 17 E HA -0.159 4.189 4.350 -0.002 0.000 0.192 17 E C 1.592 178.231 176.600 0.065 0.000 0.984 17 E CA 0.728 57.163 56.400 0.058 0.000 0.806 17 E CB -0.169 29.559 29.700 0.046 0.000 0.750 17 E HN 0.660 nan 8.360 nan 0.000 0.458 18 R N 0.597 121.133 120.500 0.060 0.000 2.080 18 R HA -0.134 4.205 4.340 -0.002 0.000 0.236 18 R C 2.337 178.686 176.300 0.082 0.000 1.137 18 R CA 1.613 57.750 56.100 0.062 0.000 0.943 18 R CB -0.255 30.078 30.300 0.055 0.000 0.846 18 R HN -0.007 nan 8.270 nan 0.000 0.431 19 V N 1.471 121.440 119.914 0.090 0.000 2.332 19 V HA -0.264 3.854 4.120 -0.002 0.000 0.248 19 V C 2.387 178.571 176.094 0.150 0.000 1.055 19 V CA 1.769 64.136 62.300 0.113 0.000 1.038 19 V CB -0.402 31.480 31.823 0.098 0.000 0.651 19 V HN 0.370 nan 8.190 nan 0.000 0.450 20 L N -0.021 121.284 121.223 0.137 0.000 2.141 20 L HA -0.151 4.187 4.340 -0.002 0.000 0.209 20 L C 2.972 179.967 176.870 0.207 0.000 1.094 20 L CA 1.772 56.727 54.840 0.191 0.000 0.763 20 L CB -0.888 41.254 42.059 0.138 0.000 0.908 20 L HN 0.550 nan 8.230 nan 0.000 0.437 21 E N 0.629 120.908 120.200 0.132 0.000 2.072 21 E HA -0.168 4.181 4.350 -0.002 0.000 0.191 21 E C 2.045 178.699 176.600 0.092 0.000 0.985 21 E CA 1.209 57.665 56.400 0.093 0.000 0.801 21 E CB -0.791 28.945 29.700 0.060 0.000 0.750 21 E HN 0.497 nan 8.360 nan 0.000 0.452 22 L N -0.945 120.341 121.223 0.106 0.000 2.083 22 L HA -0.115 4.224 4.340 -0.002 0.000 0.209 22 L C 2.780 179.734 176.870 0.141 0.000 1.083 22 L CA 1.744 56.636 54.840 0.086 0.000 0.752 22 L CB -0.441 41.665 42.059 0.079 0.000 0.899 22 L HN 0.545 nan 8.230 nan 0.000 0.433 23 Y N 1.576 121.942 120.300 0.111 0.000 2.097 23 Y HA -0.339 4.210 4.550 -0.002 0.000 0.282 23 Y C 2.647 178.665 175.900 0.197 0.000 1.152 23 Y CA 2.208 60.442 58.100 0.224 0.000 1.136 23 Y CB -0.773 37.815 38.460 0.214 0.000 0.975 23 Y HN 0.253 nan 8.280 nan 0.000 0.498 24 E N 0.857 120.983 120.200 -0.124 0.000 2.077 24 E HA -0.232 4.116 4.350 -0.002 0.000 0.193 24 E C 2.200 178.712 176.600 -0.145 0.000 0.989 24 E CA 1.698 57.958 56.400 -0.233 0.000 0.800 24 E CB -0.872 28.785 29.700 -0.072 0.000 0.746 24 E HN 0.437 nan 8.360 nan 0.000 0.452 25 R N 0.445 120.904 120.500 -0.069 0.000 2.075 25 R HA 0.171 4.509 4.340 -0.002 0.000 0.232 25 R C 2.441 178.682 176.300 -0.098 0.000 1.126 25 R CA 1.955 58.012 56.100 -0.072 0.000 0.963 25 R CB -0.887 29.381 30.300 -0.052 0.000 0.858 25 R HN 0.404 nan 8.270 nan 0.000 0.435 26 A N 0.414 123.188 122.820 -0.075 0.000 1.898 26 A HA -0.079 4.239 4.320 -0.002 0.000 0.216 26 A C 2.072 179.646 177.584 -0.016 0.000 1.181 26 A CA 1.371 53.347 52.037 -0.102 0.000 0.620 26 A CB -0.701 18.185 19.000 -0.191 0.000 0.819 26 A HN 0.349 nan 8.150 nan 0.000 0.442 27 L N 0.429 121.677 121.223 0.042 0.000 2.046 27 L HA -0.166 4.173 4.340 -0.002 0.000 0.208 27 L C 1.934 178.716 176.870 -0.147 0.000 1.077 27 L CA 2.056 56.881 54.840 -0.026 0.000 0.747 27 L CB -0.699 41.236 42.059 -0.208 0.000 0.896 27 L HN 0.328 nan 8.230 nan 0.000 0.432 28 N N -0.075 118.545 118.700 -0.134 0.000 2.120 28 N HA -0.180 4.559 4.740 -0.002 0.000 0.188 28 N C 1.460 176.902 175.510 -0.114 0.000 1.024 28 N CA 1.558 54.540 53.050 -0.113 0.000 0.852 28 N CB -0.415 38.020 38.487 -0.087 0.000 1.003 28 N HN 0.396 nan 8.380 nan 0.000 0.424 29 D N -0.062 120.259 120.400 -0.133 0.000 2.178 29 D HA -0.083 4.556 4.640 -0.002 0.000 0.202 29 D C 1.748 177.998 176.300 -0.084 0.000 0.974 29 D CA 0.599 54.517 54.000 -0.137 0.000 0.841 29 D CB 0.006 40.636 40.800 -0.282 0.000 0.953 29 D HN 0.276 nan 8.370 nan 0.000 0.478 30 V N -1.649 118.166 119.914 -0.165 0.000 3.647 30 V HA 0.150 4.268 4.120 -0.002 0.000 0.279 30 V C 1.769 177.664 176.094 -0.331 0.000 1.314 30 V CA 0.295 62.498 62.300 -0.163 0.000 1.125 30 V CB -0.013 31.623 31.823 -0.311 0.000 0.907 30 V HN -0.024 nan 8.190 nan 0.000 0.434 31 E N 1.567 121.618 120.200 -0.248 0.000 2.077 31 E HA -0.251 4.097 4.350 -0.002 0.000 0.193 31 E C 2.071 178.672 176.600 0.001 0.000 0.989 31 E CA 1.666 57.965 56.400 -0.167 0.000 0.800 31 E CB -0.042 29.604 29.700 -0.091 0.000 0.746 31 E HN 0.697 nan 8.360 nan 0.000 0.452 32 K N 0.110 120.521 120.400 0.019 0.000 2.097 32 K HA -0.128 4.191 4.320 -0.002 0.000 0.205 32 K C 2.130 178.781 176.600 0.085 0.000 1.050 32 K CA 1.214 57.530 56.287 0.048 0.000 0.938 32 K CB 0.040 32.552 32.500 0.020 0.000 0.718 32 K HN 0.107 nan 8.250 nan 0.000 0.442 33 E N 0.369 120.635 120.200 0.110 0.000 2.077 33 E HA -0.155 4.193 4.350 -0.002 0.000 0.193 33 E C 1.959 178.788 176.600 0.382 0.000 0.989 33 E CA 1.102 57.596 56.400 0.155 0.000 0.800 33 E CB -0.220 29.649 29.700 0.282 0.000 0.746 33 E HN 0.211 nan 8.360 nan 0.000 0.452 34 F N 1.428 121.474 119.950 0.160 0.000 2.134 34 F HA -0.179 4.346 4.527 -0.002 0.000 0.299 34 F C 2.795 178.657 175.800 0.103 0.000 1.097 34 F CA 1.464 59.560 58.000 0.161 0.000 1.264 34 F CB -1.364 37.652 39.000 0.027 0.000 1.001 34 F HN 0.075 nan 8.300 nan 0.000 0.479 35 K N -0.245 120.308 120.400 0.255 0.000 2.103 35 K HA -0.238 4.081 4.320 -0.002 0.000 0.207 35 K C 2.018 178.668 176.600 0.084 0.000 1.048 35 K CA 1.766 58.130 56.287 0.130 0.000 0.930 35 K CB -2.117 30.438 32.500 0.091 0.000 0.716 35 K HN 0.508 nan 8.250 nan 0.000 0.444 36 Y N -0.084 120.170 120.300 -0.077 0.000 2.145 36 Y HA -0.208 4.340 4.550 -0.002 0.000 0.286 36 Y C 2.272 178.034 175.900 -0.230 0.000 1.145 36 Y CA 1.886 59.862 58.100 -0.208 0.000 1.148 36 Y CB -0.213 38.033 38.460 -0.357 0.000 0.981 36 Y HN 0.340 nan 8.280 nan 0.000 0.507 37 Y N 0.619 120.996 120.300 0.128 0.000 2.274 37 Y HA -0.193 4.356 4.550 -0.002 0.000 0.290 37 Y C 2.191 178.025 175.900 -0.110 0.000 1.145 37 Y CA 1.441 59.525 58.100 -0.027 0.000 1.203 37 Y CB -0.739 37.724 38.460 0.004 0.000 0.984 37 Y HN 0.197 nan 8.280 nan 0.000 0.533 38 D N 0.060 120.482 120.400 0.037 0.000 2.178 38 D HA -0.141 4.498 4.640 -0.002 0.000 0.201 38 D C 1.795 178.067 176.300 -0.047 0.000 0.980 38 D CA 1.195 55.188 54.000 -0.012 0.000 0.842 38 D CB -0.172 40.631 40.800 0.005 0.000 0.948 38 D HN 0.499 nan 8.370 nan 0.000 0.472 39 E N 0.071 120.209 120.200 -0.103 0.000 2.072 39 E HA -0.081 4.267 4.350 -0.002 0.000 0.191 39 E C 2.282 178.820 176.600 -0.104 0.000 0.985 39 E CA 0.444 56.771 56.400 -0.121 0.000 0.801 39 E CB 0.031 29.613 29.700 -0.198 0.000 0.750 39 E HN 0.306 nan 8.360 nan 0.000 0.452 40 I N 0.843 121.319 120.570 -0.157 0.000 2.226 40 I HA -0.260 3.908 4.170 -0.002 0.000 0.245 40 I C 2.739 178.872 176.117 0.027 0.000 1.100 40 I CA 0.960 62.223 61.300 -0.061 0.000 1.374 40 I CB -0.227 37.733 38.000 -0.068 0.000 1.057 40 I HN 0.035 nan 8.210 nan 0.000 0.413 41 R N 1.188 121.681 120.500 -0.011 0.000 2.073 41 R HA -0.244 4.094 4.340 -0.002 0.000 0.234 41 R C 2.263 178.526 176.300 -0.062 0.000 1.134 41 R CA 1.986 58.058 56.100 -0.046 0.000 0.952 41 R CB -0.242 30.017 30.300 -0.069 0.000 0.850 41 R HN 0.385 nan 8.270 nan 0.000 0.433 42 E N -0.629 119.551 120.200 -0.033 0.000 2.058 42 E HA -0.276 4.072 4.350 -0.002 0.000 0.194 42 E C 1.811 178.398 176.600 -0.021 0.000 0.997 42 E CA 1.507 57.887 56.400 -0.034 0.000 0.801 42 E CB -0.328 29.366 29.700 -0.010 0.000 0.746 42 E HN 0.463 nan 8.360 nan 0.000 0.450 43 Y N 1.737 121.984 120.300 -0.088 0.000 2.128 43 Y HA -0.223 4.325 4.550 -0.002 0.000 0.284 43 Y C 1.960 177.811 175.900 -0.082 0.000 1.154 43 Y CA 2.150 60.206 58.100 -0.073 0.000 1.149 43 Y CB -0.326 38.097 38.460 -0.062 0.000 0.976 43 Y HN 0.101 nan 8.280 nan 0.000 0.505 44 N N 0.207 118.838 118.700 -0.114 0.000 2.188 44 N HA -0.180 4.559 4.740 -0.002 0.000 0.184 44 N C 1.823 177.102 175.510 -0.386 0.000 1.018 44 N CA 1.407 54.316 53.050 -0.234 0.000 0.858 44 N CB -0.533 37.896 38.487 -0.097 0.000 0.989 44 N HN 0.471 nan 8.380 nan 0.000 0.426 45 Q N 0.760 120.353 119.800 -0.344 0.000 2.084 45 Q HA -0.047 4.292 4.340 -0.002 0.000 0.202 45 Q C 1.928 177.735 176.000 -0.321 0.000 0.978 45 Q CA 0.992 56.557 55.803 -0.396 0.000 0.844 45 Q CB -0.411 28.131 28.738 -0.327 0.000 0.898 45 Q HN 0.286 nan 8.270 nan 0.000 0.426 46 L N 0.893 121.957 121.223 -0.264 0.000 2.056 46 L HA -0.140 4.198 4.340 -0.002 0.000 0.207 46 L C 2.119 178.854 176.870 -0.225 0.000 1.078 46 L CA 2.419 57.135 54.840 -0.207 0.000 0.749 46 L CB -0.693 41.257 42.059 -0.183 0.000 0.901 46 L HN 0.395 nan 8.230 nan 0.000 0.433 47 K N -1.498 118.685 120.400 -0.361 0.000 2.148 47 K HA -0.084 4.234 4.320 -0.002 0.000 0.204 47 K C 1.669 178.189 176.600 -0.133 0.000 1.050 47 K CA 1.729 57.837 56.287 -0.297 0.000 0.942 47 K CB -0.636 31.600 32.500 -0.440 0.000 0.724 47 K HN 0.238 nan 8.250 nan 0.000 0.446 48 V N 1.726 121.553 119.914 -0.144 0.000 2.307 48 V HA -0.221 3.898 4.120 -0.002 0.000 0.245 48 V C 2.378 178.590 176.094 0.197 0.000 1.045 48 V CA 1.518 63.824 62.300 0.010 0.000 1.024 48 V CB -0.546 31.192 31.823 -0.141 0.000 0.651 48 V HN 0.339 nan 8.190 nan 0.000 0.449 49 L N 1.128 122.402 121.223 0.085 0.000 2.012 49 L HA -0.192 4.147 4.340 -0.002 0.000 0.210 49 L C 2.629 179.599 176.870 0.167 0.000 1.073 49 L CA 2.669 57.618 54.840 0.181 0.000 0.748 49 L CB -0.875 41.249 42.059 0.108 0.000 0.891 49 L HN 0.272 nan 8.230 nan 0.000 0.431 50 K N -0.438 120.006 120.400 0.075 0.000 2.103 50 K HA -0.085 4.234 4.320 -0.002 0.000 0.207 50 K C 2.156 178.811 176.600 0.091 0.000 1.048 50 K CA 1.228 57.549 56.287 0.057 0.000 0.930 50 K CB -0.936 31.564 32.500 -0.000 0.000 0.716 50 K HN 0.684 nan 8.250 nan 0.000 0.444 51 A N -0.646 122.244 122.820 0.117 0.000 1.930 51 A HA 0.079 4.397 4.320 -0.002 0.000 0.217 51 A C 2.071 179.718 177.584 0.106 0.000 1.175 51 A CA 1.567 53.659 52.037 0.092 0.000 0.627 51 A CB -0.688 18.352 19.000 0.065 0.000 0.815 51 A HN 0.527 nan 8.150 nan 0.000 0.443 52 F N 0.278 120.254 119.950 0.044 0.000 2.102 52 F HA -0.198 4.328 4.527 -0.003 0.000 0.298 52 F C 2.794 178.580 175.800 -0.024 0.000 1.105 52 F CA 2.073 60.088 58.000 0.026 0.000 1.239 52 F CB -0.445 38.575 39.000 0.034 0.000 0.991 52 F HN 0.288 nan 8.300 nan 0.000 0.474 53 Q N -0.307 119.604 119.800 0.185 0.000 2.119 53 Q HA -0.197 4.141 4.340 -0.002 0.000 0.201 53 Q C 2.034 178.059 176.000 0.041 0.000 0.972 53 Q CA 1.547 57.400 55.803 0.083 0.000 0.847 53 Q CB -0.303 28.473 28.738 0.064 0.000 0.903 53 Q HN 0.510 nan 8.270 nan 0.000 0.433 54 E N 0.467 120.691 120.200 0.041 0.000 2.204 54 E HA -0.187 4.162 4.350 -0.002 0.000 0.194 54 E C 1.407 178.008 176.600 0.003 0.000 0.989 54 E CA 0.758 57.170 56.400 0.021 0.000 0.824 54 E CB 0.159 29.873 29.700 0.024 0.000 0.756 54 E HN 0.157 nan 8.360 nan 0.000 0.477 55 E N 0.376 120.563 120.200 -0.022 0.000 2.479 55 E HA -0.032 4.316 4.350 -0.002 0.000 0.193 55 E C -0.407 176.145 176.600 -0.079 0.000 1.049 55 E CA 0.040 56.405 56.400 -0.058 0.000 0.870 55 E CB 0.153 29.786 29.700 -0.111 0.000 0.944 55 E HN -0.046 nan 8.360 nan 0.000 0.492 56 R N 0.399 120.871 120.500 -0.047 0.000 3.336 56 R HA -0.176 4.162 4.340 -0.002 0.000 0.260 56 R C -0.491 175.760 176.300 -0.081 0.000 1.032 56 R CA 0.387 56.470 56.100 -0.029 0.000 0.693 56 R CB -2.886 27.421 30.300 0.011 0.000 1.134 56 R HN 0.218 nan 8.270 nan 0.000 0.433 57 I N 0.307 120.756 120.570 -0.202 0.000 2.710 57 I HA 0.051 4.219 4.170 -0.002 0.000 0.286 57 I C 1.345 177.361 176.117 -0.167 0.000 1.181 57 I CA 0.463 61.518 61.300 -0.408 0.000 1.430 57 I CB 0.920 38.675 38.000 -0.408 0.000 1.367 57 I HN 0.302 nan 8.210 nan 0.000 0.577 58 S N 4.214 119.869 115.700 -0.076 0.000 2.685 58 S HA 0.319 4.788 4.470 -0.002 0.000 0.282 58 S C 0.805 175.104 174.600 -0.500 0.000 1.159 58 S CA -0.592 57.509 58.200 -0.165 0.000 0.833 58 S CB 1.517 64.675 63.200 -0.070 0.000 1.151 58 S HN 0.635 nan 8.310 nan 0.000 0.485 59 E N 0.801 120.760 120.200 -0.401 0.000 2.209 59 E HA -0.114 4.235 4.350 -0.002 0.000 0.196 59 E C 1.788 178.130 176.600 -0.431 0.000 0.993 59 E CA 1.456 57.584 56.400 -0.453 0.000 0.819 59 E CB -0.136 29.537 29.700 -0.045 0.000 0.745 59 E HN 0.666 nan 8.360 nan 0.000 0.477 60 S N -0.596 114.895 115.700 -0.348 0.000 2.507 60 S HA -0.137 4.331 4.470 -0.002 0.000 0.235 60 S C 1.354 175.712 174.600 -0.403 0.000 0.988 60 S CA 0.817 58.831 58.200 -0.312 0.000 0.944 60 S CB -0.394 62.625 63.200 -0.301 0.000 0.762 60 S HN 0.355 nan 8.310 nan 0.000 0.526 61 H N -0.087 118.711 119.070 -0.453 0.000 2.551 61 H HA 0.277 4.832 4.556 -0.002 0.000 0.266 61 H C -0.330 174.955 175.328 -0.070 0.000 0.977 61 H CA 0.360 56.215 56.048 -0.322 0.000 1.163 61 H CB -0.099 29.337 29.762 -0.545 0.000 1.381 61 H HN 0.401 nan 8.280 nan 0.000 0.581 62 F N 2.290 122.276 119.950 0.060 0.000 2.626 62 F HA 0.132 4.657 4.527 -0.003 0.000 0.353 62 F C 0.908 176.748 175.800 0.067 0.000 1.230 62 F CA -1.073 56.980 58.000 0.087 0.000 1.298 62 F CB -1.331 37.699 39.000 0.050 0.000 1.670 62 F HN -0.051 nan 8.300 nan 0.000 0.633 63 T N -2.193 112.507 114.554 0.243 0.000 2.828 63 T HA 0.239 4.587 4.350 -0.002 0.000 0.290 63 T C 0.318 175.085 174.700 0.111 0.000 1.019 63 T CA -0.661 61.515 62.100 0.127 0.000 1.031 63 T CB 1.415 70.338 68.868 0.091 0.000 1.001 63 T HN 0.278 nan 8.240 nan 0.000 0.531 64 N N 0.694 119.430 118.700 0.060 0.000 2.703 64 N HA 0.209 4.948 4.740 -0.002 0.000 0.283 64 N C -0.471 175.039 175.510 0.000 0.000 1.851 64 N CA -0.491 52.582 53.050 0.038 0.000 0.826 64 N CB 0.406 38.918 38.487 0.041 0.000 1.239 64 N HN 0.811 nan 8.380 nan 0.000 0.495 65 S N -0.402 115.284 115.700 -0.023 0.000 2.614 65 S HA 0.723 5.192 4.470 -0.002 0.000 0.265 65 S C 0.383 174.929 174.600 -0.090 0.000 1.303 65 S CA -0.448 57.724 58.200 -0.046 0.000 1.000 65 S CB 1.267 64.442 63.200 -0.042 0.000 0.935 65 S HN 0.412 nan 8.310 nan 0.000 0.551 66 S N 0.286 115.939 115.700 -0.078 0.000 2.697 66 S HA 0.878 5.346 4.470 -0.002 0.000 0.289 66 S C 0.771 175.313 174.600 -0.097 0.000 1.149 66 S CA -0.312 57.832 58.200 -0.094 0.000 0.850 66 S CB 0.606 63.766 63.200 -0.065 0.000 1.151 66 S HN 2.235 nan 8.310 nan 0.000 0.491 67 G N 1.091 109.821 108.800 -0.115 0.000 2.651 67 G HA2 -0.356 3.603 3.960 -0.002 0.000 0.315 67 G HA3 -0.356 3.603 3.960 -0.002 0.000 0.315 67 G C 0.484 175.336 174.900 -0.080 0.000 1.258 67 G CA 1.019 46.014 45.100 -0.174 0.000 1.002 67 G HN 0.986 nan 8.290 nan 0.000 0.551 68 Y N 1.956 122.241 120.300 -0.024 0.000 2.333 68 Y HA 0.186 4.735 4.550 -0.002 0.000 0.290 68 Y C 2.823 178.702 175.900 -0.035 0.000 1.144 68 Y CA 1.667 59.753 58.100 -0.022 0.000 1.228 68 Y CB -0.903 37.549 38.460 -0.014 0.000 0.985 68 Y HN 1.904 nan 8.280 nan 0.000 0.542 69 G N -1.443 107.417 108.800 0.100 0.000 2.221 69 G HA2 -0.319 3.640 3.960 -0.002 0.000 0.265 69 G HA3 -0.319 3.640 3.960 -0.002 0.000 0.265 69 G C -0.122 174.809 174.900 0.051 0.000 1.041 69 G CA 0.195 45.316 45.100 0.036 0.000 0.807 69 G HN 0.243 nan 8.290 nan 0.000 0.502 70 Y N -0.607 119.743 120.300 0.084 0.000 2.620 70 Y HA 0.256 4.804 4.550 -0.002 0.000 0.330 70 Y C 1.590 177.511 175.900 0.034 0.000 1.186 70 Y CA -0.076 58.058 58.100 0.056 0.000 1.467 70 Y CB 0.684 39.184 38.460 0.067 0.000 1.262 70 Y HN 0.839 nan 8.280 nan 0.000 0.550 71 N N 1.198 119.912 118.700 0.024 0.000 2.738 71 N HA -0.205 4.534 4.740 -0.002 0.000 0.249 71 N C -0.931 174.588 175.510 0.015 0.000 1.047 71 N CA 0.898 53.958 53.050 0.018 0.000 0.707 71 N CB -1.138 37.356 38.487 0.011 0.000 0.937 71 N HN 0.682 nan 8.380 nan 0.000 0.545 72 D N 0.816 121.229 120.400 0.021 0.000 2.374 72 D HA 0.109 4.748 4.640 -0.002 0.000 0.240 72 D C 1.830 178.159 176.300 0.048 0.000 1.229 72 D CA -0.257 53.759 54.000 0.027 0.000 0.895 72 D CB -0.110 40.703 40.800 0.022 0.000 1.046 72 D HN 0.552 nan 8.370 nan 0.000 0.498 73 I N 1.266 121.859 120.570 0.037 0.000 2.546 73 I HA 0.081 4.250 4.170 -0.002 0.000 0.255 73 I C 1.821 178.060 176.117 0.203 0.000 1.163 73 I CA 0.686 62.024 61.300 0.064 0.000 1.457 73 I CB -0.192 37.779 38.000 -0.049 0.000 1.092 73 I HN 0.295 nan 8.210 nan 0.000 0.434 74 G N 1.384 110.311 108.800 0.211 0.000 2.421 74 G HA2 -0.240 3.719 3.960 -0.002 0.000 0.216 74 G HA3 -0.240 3.719 3.960 -0.002 0.000 0.216 74 G C 1.863 176.943 174.900 0.299 0.000 1.171 74 G CA 0.818 46.160 45.100 0.404 0.000 0.775 74 G HN 0.408 nan 8.290 nan 0.000 0.543 75 R N 0.335 120.923 120.500 0.147 0.000 2.070 75 R HA -0.100 4.238 4.340 -0.002 0.000 0.233 75 R C 1.995 178.310 176.300 0.026 0.000 1.137 75 R CA 1.894 58.020 56.100 0.043 0.000 0.945 75 R CB -0.311 30.000 30.300 0.019 0.000 0.845 75 R HN 0.199 nan 8.270 nan 0.000 0.430 76 D N -0.294 120.145 120.400 0.066 0.000 2.183 76 D HA -0.056 4.583 4.640 -0.002 0.000 0.203 76 D C 1.921 178.264 176.300 0.071 0.000 0.969 76 D CA 1.108 55.143 54.000 0.058 0.000 0.842 76 D CB -0.075 40.763 40.800 0.062 0.000 0.957 76 D HN 0.164 nan 8.370 nan 0.000 0.484 77 S N 0.582 116.360 115.700 0.130 0.000 2.406 77 S HA -0.083 4.386 4.470 -0.002 0.000 0.228 77 S C 1.822 176.456 174.600 0.057 0.000 1.020 77 S CA 0.135 58.397 58.200 0.103 0.000 0.965 77 S CB -0.067 63.194 63.200 0.102 0.000 0.798 77 S HN 0.138 nan 8.310 nan 0.000 0.488 78 L N 2.374 123.607 121.223 0.016 0.000 2.046 78 L HA -0.113 4.225 4.340 -0.002 0.000 0.208 78 L C 1.494 178.320 176.870 -0.074 0.000 1.077 78 L CA 1.809 56.542 54.840 -0.179 0.000 0.747 78 L CB -0.756 41.016 42.059 -0.477 0.000 0.896 78 L HN 0.089 nan 8.230 nan 0.000 0.432 79 D N -0.484 119.873 120.400 -0.072 0.000 2.123 79 D HA -0.189 4.450 4.640 -0.002 0.000 0.196 79 D C 2.317 178.658 176.300 0.069 0.000 0.992 79 D CA 1.264 55.250 54.000 -0.023 0.000 0.833 79 D CB -0.129 40.675 40.800 0.008 0.000 0.954 79 D HN 0.368 nan 8.370 nan 0.000 0.455 80 R N 0.304 120.837 120.500 0.055 0.000 2.081 80 R HA -0.071 4.268 4.340 -0.002 0.000 0.235 80 R C 2.422 178.764 176.300 0.070 0.000 1.131 80 R CA 0.684 56.820 56.100 0.061 0.000 0.960 80 R CB -0.449 29.873 30.300 0.038 0.000 0.856 80 R HN 0.100 nan 8.270 nan 0.000 0.436 81 V N 0.116 120.060 119.914 0.050 0.000 2.295 81 V HA -0.263 3.855 4.120 -0.002 0.000 0.246 81 V C 1.890 178.053 176.094 0.114 0.000 1.049 81 V CA 1.680 63.993 62.300 0.022 0.000 1.024 81 V CB -0.588 31.168 31.823 -0.112 0.000 0.648 81 V HN 0.233 nan 8.190 nan 0.000 0.447 82 Y N 0.684 120.979 120.300 -0.007 0.000 2.165 82 Y HA -0.207 4.342 4.550 -0.002 0.000 0.286 82 Y C 2.525 178.528 175.900 0.173 0.000 1.155 82 Y CA 1.360 59.507 58.100 0.077 0.000 1.164 82 Y CB -0.979 37.548 38.460 0.112 0.000 0.978 82 Y HN 0.196 nan 8.280 nan 0.000 0.513 83 A N -0.093 122.906 122.820 0.298 0.000 1.933 83 A HA -0.237 4.081 4.320 -0.002 0.000 0.218 83 A C 2.214 179.898 177.584 0.168 0.000 1.175 83 A CA 1.880 54.056 52.037 0.231 0.000 0.628 83 A CB -0.766 18.326 19.000 0.153 0.000 0.814 83 A HN 0.477 nan 8.150 nan 0.000 0.444 84 N N 0.378 119.145 118.700 0.113 0.000 2.084 84 N HA -0.099 4.640 4.740 -0.002 0.000 0.190 84 N C 1.579 177.111 175.510 0.036 0.000 1.030 84 N CA 1.756 54.846 53.050 0.066 0.000 0.849 84 N CB -0.409 38.102 38.487 0.041 0.000 1.012 84 N HN 0.512 nan 8.380 nan 0.000 0.423 85 I N -0.458 120.100 120.570 -0.020 0.000 2.163 85 I HA -0.260 3.908 4.170 -0.002 0.000 0.243 85 I C 1.252 177.252 176.117 -0.195 0.000 1.085 85 I CA 1.097 62.303 61.300 -0.157 0.000 1.347 85 I CB -0.246 37.559 38.000 -0.326 0.000 1.044 85 I HN 0.033 nan 8.210 nan 0.000 0.408 86 F N 0.786 120.728 119.950 -0.014 0.000 2.797 86 F HA 0.109 4.635 4.527 -0.003 0.000 0.302 86 F C 0.825 176.642 175.800 0.029 0.000 1.130 86 F CA 0.098 58.094 58.000 -0.008 0.000 1.387 86 F CB -0.411 38.590 39.000 0.002 0.000 1.107 86 F HN 0.086 nan 8.300 nan 0.000 0.577 87 N N 1.185 119.990 118.700 0.174 0.000 2.727 87 N HA -0.163 4.576 4.740 -0.002 0.000 0.251 87 N C -0.100 175.490 175.510 0.134 0.000 1.040 87 N CA 1.189 54.316 53.050 0.128 0.000 0.712 87 N CB -1.654 36.896 38.487 0.105 0.000 0.912 87 N HN 0.413 nan 8.380 nan 0.000 0.545 88 T N -4.205 110.438 114.554 0.149 0.000 2.930 88 T HA 0.478 4.827 4.350 -0.002 0.000 0.290 88 T C 1.217 175.972 174.700 0.093 0.000 1.052 88 T CA -0.837 61.336 62.100 0.122 0.000 1.017 88 T CB 2.151 71.102 68.868 0.138 0.000 1.137 88 T HN 0.035 nan 8.240 nan 0.000 0.511 89 E N 0.505 120.744 120.200 0.065 0.000 2.106 89 E HA 0.070 4.418 4.350 -0.002 0.000 0.192 89 E C 0.323 176.954 176.600 0.052 0.000 0.984 89 E CA 0.723 57.148 56.400 0.043 0.000 0.806 89 E CB 0.130 29.836 29.700 0.010 0.000 0.750 89 E HN 0.569 nan 8.360 nan 0.000 0.458 90 S N -1.228 114.511 115.700 0.066 0.000 2.651 90 S HA 0.752 5.220 4.470 -0.002 0.000 0.279 90 S C -1.174 173.496 174.600 0.117 0.000 1.148 90 S CA -0.670 57.575 58.200 0.075 0.000 0.837 90 S CB 2.235 65.459 63.200 0.040 0.000 1.138 90 S HN 0.242 nan 8.310 nan 0.000 0.478 91 A N 0.890 123.791 122.820 0.135 0.000 2.606 91 A HA 0.853 5.171 4.320 -0.002 0.000 0.293 91 A C -2.196 175.512 177.584 0.205 0.000 1.082 91 A CA -0.560 51.582 52.037 0.175 0.000 0.685 91 A CB 1.299 20.422 19.000 0.205 0.000 1.284 91 A HN 0.856 nan 8.150 nan 0.000 0.408 92 F N 1.635 121.601 119.950 0.025 0.000 2.745 92 F HA 0.584 5.109 4.527 -0.003 0.000 0.343 92 F C -1.476 174.357 175.800 0.054 0.000 1.196 92 F CA -0.542 57.471 58.000 0.022 0.000 1.021 92 F CB 1.698 40.726 39.000 0.047 0.000 1.297 92 F HN 0.372 nan 8.300 nan 0.000 0.486 93 V N 6.826 126.504 119.914 -0.393 0.000 2.409 93 V HA 0.719 4.837 4.120 -0.002 0.000 0.291 93 V C -0.520 175.335 176.094 -0.398 0.000 1.020 93 V CA -0.633 61.438 62.300 -0.381 0.000 0.848 93 V CB 1.574 33.001 31.823 -0.659 0.000 0.990 93 V HN 0.603 nan 8.190 nan 0.000 0.430 94 R N 5.200 125.585 120.500 -0.192 0.000 2.668 94 R HA 0.425 4.764 4.340 -0.002 0.000 0.272 94 R C -2.422 173.933 176.300 0.092 0.000 1.019 94 R CA -1.854 54.172 56.100 -0.123 0.000 0.894 94 R CB 2.428 32.508 30.300 -0.367 0.000 1.228 94 R HN 0.299 nan 8.270 nan 0.000 0.460 95 P HA -0.057 nan 4.420 nan 0.000 0.233 95 P C 0.531 177.819 177.300 -0.020 0.000 1.167 95 P CA 1.000 64.127 63.100 0.044 0.000 0.770 95 P CB 0.173 31.892 31.700 0.033 0.000 0.837 96 H N -1.205 117.854 119.070 -0.019 0.000 2.524 96 H HA 0.045 4.599 4.556 -0.002 0.000 0.282 96 H C 0.431 175.686 175.328 -0.122 0.000 1.016 96 H CA 0.153 56.163 56.048 -0.062 0.000 1.270 96 H CB -0.400 29.296 29.762 -0.110 0.000 1.394 96 H HN 0.158 nan 8.280 nan 0.000 0.568 97 F N 1.547 121.491 119.950 -0.009 0.000 2.495 97 F HA -0.048 4.477 4.527 -0.002 0.000 0.365 97 F C 1.687 177.529 175.800 0.070 0.000 1.090 97 F CA -0.288 57.610 58.000 -0.170 0.000 1.235 97 F CB 0.934 39.799 39.000 -0.224 0.000 1.119 97 F HN -0.149 nan 8.300 nan 0.000 0.562 98 V N -0.202 120.004 119.914 0.487 0.000 2.951 98 V HA 0.124 4.243 4.120 -0.002 0.000 0.255 98 V C 0.111 176.317 176.094 0.187 0.000 1.088 98 V CA 1.152 63.614 62.300 0.270 0.000 1.109 98 V CB -1.123 30.829 31.823 0.214 0.000 0.724 98 V HN 0.888 nan 8.190 nan 0.000 0.471 99 N N -1.697 117.132 118.700 0.215 0.000 3.339 99 N HA 0.377 5.115 4.740 -0.002 0.000 0.275 99 N C 0.704 176.247 175.510 0.056 0.000 1.514 99 N CA -0.045 53.069 53.050 0.106 0.000 0.879 99 N CB 0.572 39.104 38.487 0.075 0.000 1.557 99 N HN 0.022 nan 8.380 nan 0.000 0.524 100 G N -0.793 107.992 108.800 -0.024 0.000 2.422 100 G HA2 -0.194 3.765 3.960 -0.002 0.000 0.218 100 G HA3 -0.194 3.765 3.960 -0.002 0.000 0.218 100 G C 0.801 175.663 174.900 -0.062 0.000 1.146 100 G CA 1.651 46.686 45.100 -0.108 0.000 0.769 100 G HN 0.638 nan 8.290 nan 0.000 0.547 101 T N -0.419 114.142 114.554 0.010 0.000 2.788 101 T HA -0.135 4.213 4.350 -0.002 0.000 0.268 101 T C 1.904 176.672 174.700 0.114 0.000 1.044 101 T CA 1.428 63.553 62.100 0.041 0.000 1.139 101 T CB -0.383 68.509 68.868 0.039 0.000 0.867 101 T HN 0.623 nan 8.240 nan 0.000 0.454 102 H N 0.654 119.749 119.070 0.042 0.000 2.319 102 H HA -0.045 4.509 4.556 -0.002 0.000 0.299 102 H C 2.445 177.846 175.328 0.121 0.000 1.092 102 H CA 1.056 57.187 56.048 0.139 0.000 1.302 102 H CB -0.109 29.804 29.762 0.252 0.000 1.373 102 H HN 0.368 nan 8.280 nan 0.000 0.497 103 A N 0.885 123.638 122.820 -0.111 0.000 1.877 103 A HA -0.134 4.185 4.320 -0.002 0.000 0.216 103 A C 2.479 179.952 177.584 -0.185 0.000 1.186 103 A CA 1.539 53.226 52.037 -0.584 0.000 0.620 103 A CB -0.725 17.646 19.000 -1.049 0.000 0.822 103 A HN 0.486 nan 8.150 nan 0.000 0.443 104 I N -0.290 120.225 120.570 -0.091 0.000 2.142 104 I HA -0.222 3.947 4.170 -0.002 0.000 0.240 104 I C 2.763 178.827 176.117 -0.089 0.000 1.078 104 I CA 1.240 62.536 61.300 -0.006 0.000 1.343 104 I CB -0.728 37.319 38.000 0.079 0.000 1.046 104 I HN 0.395 nan 8.210 nan 0.000 0.405 105 G N 0.458 109.274 108.800 0.027 0.000 2.469 105 G HA2 -0.306 3.653 3.960 -0.002 0.000 0.219 105 G HA3 -0.306 3.653 3.960 -0.002 0.000 0.219 105 G C 1.839 176.849 174.900 0.185 0.000 1.150 105 G CA 0.976 46.144 45.100 0.113 0.000 0.763 105 G HN 0.516 nan 8.290 nan 0.000 0.561 106 A N 1.097 124.039 122.820 0.205 0.000 1.902 106 A HA 0.252 4.571 4.320 -0.002 0.000 0.217 106 A C 2.832 180.444 177.584 0.048 0.000 1.181 106 A CA 2.317 54.471 52.037 0.195 0.000 0.623 106 A CB -0.789 18.400 19.000 0.314 0.000 0.818 106 A HN 0.860 nan 8.150 nan 0.000 0.443 107 A N -0.358 122.413 122.820 -0.082 0.000 1.933 107 A HA -0.013 4.305 4.320 -0.002 0.000 0.218 107 A C 2.182 179.561 177.584 -0.342 0.000 1.175 107 A CA 1.508 53.408 52.037 -0.228 0.000 0.628 107 A CB -0.527 18.248 19.000 -0.374 0.000 0.814 107 A HN 0.478 nan 8.150 nan 0.000 0.444 108 L N -2.434 118.544 121.223 -0.409 0.000 2.007 108 L HA -0.089 4.249 4.340 -0.002 0.000 0.205 108 L C 2.487 179.212 176.870 -0.242 0.000 1.073 108 L CA 1.258 55.857 54.840 -0.401 0.000 0.744 108 L CB -0.696 41.094 42.059 -0.448 0.000 0.898 108 L HN 0.338 nan 8.230 nan 0.000 0.435 109 F N 0.707 120.560 119.950 -0.162 0.000 2.095 109 F HA -0.189 4.336 4.527 -0.002 0.000 0.298 109 F C 2.526 178.260 175.800 -0.109 0.000 1.104 109 F CA 1.752 59.675 58.000 -0.127 0.000 1.232 109 F CB -1.146 37.781 39.000 -0.121 0.000 0.987 109 F HN 0.054 nan 8.300 nan 0.000 0.475 110 G N -0.844 108.013 108.800 0.096 0.000 2.462 110 G HA2 -0.255 3.703 3.960 -0.002 0.000 0.220 110 G HA3 -0.255 3.703 3.960 -0.002 0.000 0.220 110 G C 1.287 176.203 174.900 0.028 0.000 1.121 110 G CA 1.040 46.171 45.100 0.051 0.000 0.758 110 G HN 0.324 nan 8.290 nan 0.000 0.559 111 N N -0.286 118.395 118.700 -0.031 0.000 2.238 111 N HA 0.275 5.013 4.740 -0.002 0.000 0.222 111 N C -0.434 175.035 175.510 -0.069 0.000 1.133 111 N CA 0.078 53.099 53.050 -0.048 0.000 0.854 111 N CB 0.973 39.384 38.487 -0.126 0.000 1.041 111 N HN 0.223 nan 8.380 nan 0.000 0.510 112 L N 0.455 121.644 121.223 -0.057 0.000 2.371 112 L HA 0.567 4.906 4.340 -0.002 0.000 0.262 112 L C -0.214 176.648 176.870 -0.014 0.000 1.006 112 L CA -0.822 53.983 54.840 -0.058 0.000 0.818 112 L CB 2.093 44.081 42.059 -0.118 0.000 1.354 112 L HN -0.209 nan 8.230 nan 0.000 0.415 113 R N 0.761 121.261 120.500 0.000 0.000 2.836 113 R HA 0.528 4.867 4.340 -0.002 0.000 0.269 113 R C -2.754 173.569 176.300 0.038 0.000 1.010 113 R CA -2.423 53.694 56.100 0.028 0.000 0.930 113 R CB 1.343 31.660 30.300 0.027 0.000 1.218 113 R HN 0.189 nan 8.270 nan 0.000 0.473 114 P HA 0.072 nan 4.420 nan 0.000 0.265 114 P C -0.194 177.127 177.300 0.036 0.000 1.187 114 P CA 0.438 63.575 63.100 0.063 0.000 0.766 114 P CB 0.358 32.102 31.700 0.074 0.000 0.820 115 N N -1.120 117.597 118.700 0.029 0.000 2.965 115 N HA -0.139 4.599 4.740 -0.002 0.000 0.232 115 N C -0.328 175.188 175.510 0.011 0.000 0.913 115 N CA 1.168 54.228 53.050 0.018 0.000 0.981 115 N CB -1.709 36.788 38.487 0.016 0.000 1.077 115 N HN 0.474 nan 8.380 nan 0.000 0.589 116 D N 0.740 121.145 120.400 0.008 0.000 2.344 116 D HA 0.426 5.065 4.640 -0.002 0.000 0.244 116 D C 0.854 177.152 176.300 -0.004 0.000 1.134 116 D CA 0.560 54.559 54.000 -0.003 0.000 0.930 116 D CB 0.836 41.628 40.800 -0.013 0.000 1.175 116 D HN 0.016 nan 8.370 nan 0.000 0.437 121 I N -2.327 118.203 120.570 -0.066 0.000 4.018 121 I HA 0.369 4.538 4.170 -0.002 0.000 0.337 121 I C 0.340 176.418 176.117 -0.065 0.000 1.327 121 I CA -0.026 61.234 61.300 -0.066 0.000 1.100 121 I CB 0.273 38.236 38.000 -0.061 0.000 1.025 121 I HN 0.454 nan 8.210 nan 0.000 0.396 122 C N 2.980 122.233 119.300 -0.079 0.000 2.395 122 C HA 0.718 5.177 4.460 -0.002 0.000 0.315 122 C C 1.344 176.328 174.990 -0.010 0.000 1.399 122 C CA -0.084 58.900 59.018 -0.056 0.000 1.788 122 C CB -1.784 25.902 27.740 -0.090 0.000 2.564 122 C HN 0.849 nan 8.230 nan 0.000 0.552 126 Y N -1.344 119.047 120.300 0.152 0.000 2.904 126 Y HA 0.002 4.550 4.550 -0.002 0.000 0.336 126 Y C 1.254 177.134 175.900 -0.034 0.000 1.263 126 Y CA 0.093 58.205 58.100 0.020 0.000 1.547 126 Y CB -0.682 37.766 38.460 -0.020 0.000 1.272 126 Y HN 0.427 nan 8.280 nan 0.000 0.596 127 D N 1.494 121.751 120.400 -0.238 0.000 2.190 127 D HA -0.174 4.465 4.640 -0.002 0.000 0.200 127 D C 2.194 178.267 176.300 -0.378 0.000 0.992 127 D CA 2.410 56.050 54.000 -0.599 0.000 0.854 127 D CB -0.486 40.086 40.800 -0.380 0.000 0.936 127 D HN 0.883 nan 8.370 nan 0.000 0.462 128 T N -0.869 113.591 114.554 -0.158 0.000 2.977 128 T HA -0.058 4.290 4.350 -0.002 0.000 0.271 128 T C 2.108 176.807 174.700 -0.002 0.000 1.105 128 T CA 0.404 62.465 62.100 -0.065 0.000 1.116 128 T CB -0.350 68.493 68.868 -0.042 0.000 0.878 128 T HN 0.162 nan 8.240 nan 0.000 0.509 129 L N -0.225 121.025 121.223 0.045 0.000 2.492 129 L HA 0.133 4.471 4.340 -0.002 0.000 0.223 129 L C 2.605 179.531 176.870 0.092 0.000 1.132 129 L CA 0.553 55.427 54.840 0.056 0.000 0.850 129 L CB -0.655 41.423 42.059 0.032 0.000 0.966 129 L HN 0.447 nan 8.230 nan 0.000 0.454 130 H N -0.077 118.950 119.070 -0.072 0.000 2.353 130 H HA -0.171 4.383 4.556 -0.003 0.000 0.300 130 H C 1.457 176.732 175.328 -0.089 0.000 1.090 130 H CA 1.175 57.168 56.048 -0.092 0.000 1.327 130 H CB 0.347 30.080 29.762 -0.049 0.000 1.383 130 H HN 0.355 nan 8.280 nan 0.000 0.508 131 D N 0.641 121.092 120.400 0.086 0.000 2.144 131 D HA -0.083 4.555 4.640 -0.002 0.000 0.200 131 D C 2.238 178.564 176.300 0.043 0.000 0.978 131 D CA 0.475 54.504 54.000 0.049 0.000 0.833 131 D CB -0.138 40.693 40.800 0.051 0.000 0.961 131 D HN 0.358 nan 8.370 nan 0.000 0.470 132 I N 0.644 121.236 120.570 0.037 0.000 2.208 132 I HA -0.253 3.916 4.170 -0.002 0.000 0.245 132 I C 2.293 178.339 176.117 -0.119 0.000 1.097 132 I CA 0.863 62.190 61.300 0.045 0.000 1.363 132 I CB -0.070 37.939 38.000 0.015 0.000 1.051 132 I HN -0.033 nan 8.210 nan 0.000 0.413 133 I N -0.174 120.273 120.570 -0.205 0.000 2.233 133 I HA -0.031 4.138 4.170 -0.002 0.000 0.243 133 I C 1.288 177.267 176.117 -0.231 0.000 1.093 133 I CA 0.910 62.000 61.300 -0.350 0.000 1.380 133 I CB -0.681 36.934 38.000 -0.643 0.000 1.067 133 I HN 0.451 nan 8.210 nan 0.000 0.413 137 D N 0.978 121.380 120.400 0.004 0.000 2.378 137 D HA -0.047 4.592 4.640 -0.002 0.000 0.227 137 D C 1.433 177.733 176.300 0.001 0.000 1.012 137 D CA 1.129 55.129 54.000 0.000 0.000 0.905 137 D CB 0.017 40.817 40.800 -0.000 0.000 0.895 137 D HN 0.291 nan 8.370 nan 0.000 0.532 138 S N -1.807 113.896 115.700 0.005 0.000 2.575 138 S HA 0.180 4.649 4.470 -0.002 0.000 0.215 138 S C 0.652 175.255 174.600 0.005 0.000 0.966 138 S CA -0.218 57.985 58.200 0.005 0.000 0.911 138 S CB 0.040 63.245 63.200 0.008 0.000 0.780 138 S HN 0.402 nan 8.310 nan 0.000 0.514 139 K N 1.443 121.846 120.400 0.006 0.000 2.207 139 K HA 0.411 4.730 4.320 -0.002 0.000 0.255 139 K C -0.814 175.789 176.600 0.005 0.000 0.941 139 K CA -0.517 55.775 56.287 0.008 0.000 0.825 139 K CB 1.605 34.114 32.500 0.015 0.000 1.119 139 K HN 0.037 nan 8.250 nan 0.000 0.430 140 K N 2.845 123.247 120.400 0.003 0.000 2.347 140 K HA 0.164 4.483 4.320 -0.002 0.000 0.262 140 K C -0.022 176.584 176.600 0.010 0.000 1.052 140 K CA -0.285 56.001 56.287 -0.002 0.000 0.946 140 K CB 0.592 33.085 32.500 -0.012 0.000 1.220 140 K HN 0.507 nan 8.250 nan 0.000 0.450 141 V N 0.330 120.260 119.914 0.026 0.000 3.337 141 V HA 0.372 4.491 4.120 -0.002 0.000 0.307 141 V C 0.625 176.767 176.094 0.080 0.000 1.505 141 V CA 0.118 62.444 62.300 0.042 0.000 1.072 141 V CB 0.298 32.147 31.823 0.044 0.000 0.929 141 V HN 0.817 nan 8.190 nan 0.000 0.455 142 G N 1.924 110.785 108.800 0.102 0.000 2.198 142 G HA2 -0.251 3.708 3.960 -0.002 0.000 0.257 142 G HA3 -0.251 3.708 3.960 -0.002 0.000 0.257 142 G C 0.265 175.412 174.900 0.413 0.000 1.042 142 G CA 0.765 46.006 45.100 0.235 0.000 0.791 142 G HN 1.545 nan 8.290 nan 0.000 0.502 143 S N -1.200 114.682 115.700 0.304 0.000 2.608 143 S HA 0.558 5.027 4.470 -0.002 0.000 0.261 143 S C 1.767 176.588 174.600 0.368 0.000 1.314 143 S CA -0.077 58.317 58.200 0.325 0.000 0.992 143 S CB 1.154 64.422 63.200 0.114 0.000 0.935 143 S HN 0.442 nan 8.310 nan 0.000 0.564 144 L N 0.603 121.855 121.223 0.048 0.000 2.042 144 L HA -0.129 4.210 4.340 -0.002 0.000 0.210 144 L C 3.096 179.988 176.870 0.038 0.000 1.076 144 L CA 1.852 56.620 54.840 -0.121 0.000 0.749 144 L CB -0.523 41.287 42.059 -0.415 0.000 0.893 144 L HN 0.811 nan 8.230 nan 0.000 0.432 145 R N 0.503 121.007 120.500 0.007 0.000 2.081 145 R HA -0.203 4.136 4.340 -0.002 0.000 0.235 145 R C 2.032 178.348 176.300 0.028 0.000 1.131 145 R CA 1.733 57.842 56.100 0.014 0.000 0.960 145 R CB -0.120 30.174 30.300 -0.010 0.000 0.856 145 R HN 0.424 nan 8.270 nan 0.000 0.436 146 E N -0.866 119.354 120.200 0.033 0.000 2.265 146 E HA -0.189 4.160 4.350 -0.002 0.000 0.196 146 E C 0.670 177.162 176.600 -0.180 0.000 0.996 146 E CA 0.959 57.313 56.400 -0.076 0.000 0.832 146 E CB 0.055 29.686 29.700 -0.115 0.000 0.756 146 E HN 0.470 nan 8.360 nan 0.000 0.491 147 Y N -0.335 120.003 120.300 0.064 0.000 2.532 147 Y HA 0.222 4.771 4.550 -0.002 0.000 0.283 147 Y C 1.382 177.303 175.900 0.034 0.000 1.181 147 Y CA 0.270 58.410 58.100 0.068 0.000 1.256 147 Y CB 0.791 39.333 38.460 0.135 0.000 1.112 147 Y HN 0.063 nan 8.280 nan 0.000 0.521 148 G N 0.023 108.878 108.800 0.091 0.000 2.148 148 G HA2 -0.272 3.686 3.960 -0.002 0.000 0.254 148 G HA3 -0.272 3.686 3.960 -0.002 0.000 0.254 148 G C -0.179 174.753 174.900 0.052 0.000 0.981 148 G CA 0.244 45.379 45.100 0.058 0.000 0.670 148 G HN 0.133 nan 8.290 nan 0.000 0.528 149 V N 0.980 120.925 119.914 0.052 0.000 2.432 149 V HA 0.363 4.481 4.120 -0.002 0.000 0.271 149 V C 0.890 176.999 176.094 0.025 0.000 1.046 149 V CA -0.301 62.010 62.300 0.019 0.000 0.945 149 V CB 1.266 33.072 31.823 -0.029 0.000 0.992 149 V HN 0.365 nan 8.190 nan 0.000 0.471 150 K N 3.662 124.081 120.400 0.032 0.000 2.168 150 K HA 0.455 4.773 4.320 -0.002 0.000 0.258 150 K C -1.030 175.634 176.600 0.107 0.000 1.010 150 K CA -0.374 55.944 56.287 0.053 0.000 0.929 150 K CB 0.857 33.373 32.500 0.026 0.000 0.998 150 K HN 0.633 nan 8.250 nan 0.000 0.479 151 Y N 0.881 121.157 120.300 -0.040 0.000 2.442 151 Y HA 0.366 4.915 4.550 -0.002 0.000 0.344 151 Y C -0.991 174.891 175.900 -0.030 0.000 0.976 151 Y CA -0.706 57.368 58.100 -0.043 0.000 1.040 151 Y CB 1.385 39.812 38.460 -0.056 0.000 1.228 151 Y HN 0.450 nan 8.280 nan 0.000 0.451 155 D N 3.078 123.468 120.400 -0.017 0.000 2.400 155 D HA 0.361 4.999 4.640 -0.002 0.000 0.238 155 D C 0.327 176.626 176.300 -0.003 0.000 1.157 155 D CA 0.159 54.159 54.000 -0.000 0.000 0.889 155 D CB 1.235 42.038 40.800 0.005 0.000 1.199 155 D HN 0.401 nan 8.370 nan 0.000 0.436 156 L N 1.255 122.482 121.223 0.005 0.000 2.467 156 L HA 0.122 4.460 4.340 -0.002 0.000 0.270 156 L C 0.911 177.785 176.870 0.005 0.000 1.205 156 L CA 0.384 55.226 54.840 0.003 0.000 0.828 156 L CB 0.257 42.322 42.059 0.010 0.000 1.101 156 L HN 0.148 nan 8.230 nan 0.000 0.479 157 K N 1.991 122.392 120.400 0.002 0.000 2.426 157 K HA 0.161 4.479 4.320 -0.002 0.000 0.254 157 K C -0.971 175.632 176.600 0.004 0.000 0.936 157 K CA -0.593 55.696 56.287 0.003 0.000 0.801 157 K CB 1.082 33.581 32.500 -0.002 0.000 1.139 157 K HN 0.618 nan 8.250 nan 0.000 0.424 158 D N 3.548 123.953 120.400 0.009 0.000 2.686 158 D HA -0.203 4.435 4.640 -0.002 0.000 0.235 158 D C 0.700 177.006 176.300 0.011 0.000 1.160 158 D CA 1.712 55.718 54.000 0.011 0.000 0.645 158 D CB -1.229 39.575 40.800 0.006 0.000 1.039 158 D HN 1.102 nan 8.370 nan 0.000 0.423 159 G N -1.793 107.017 108.800 0.016 0.000 2.212 159 G HA2 -0.219 3.740 3.960 -0.002 0.000 0.266 159 G HA3 -0.219 3.740 3.960 -0.002 0.000 0.266 159 G C 0.471 175.373 174.900 0.003 0.000 0.978 159 G CA 1.615 46.723 45.100 0.015 0.000 0.632 159 G HN 1.051 nan 8.290 nan 0.000 0.537 160 K N 0.008 120.407 120.400 -0.002 0.000 2.350 160 K HA 0.892 5.211 4.320 -0.002 0.000 0.241 160 K C 0.332 176.925 176.600 -0.011 0.000 0.994 160 K CA -0.039 56.243 56.287 -0.009 0.000 0.839 160 K CB 1.545 34.038 32.500 -0.011 0.000 1.244 160 K HN 1.071 nan 8.250 nan 0.000 0.443 161 V N 2.273 122.177 119.914 -0.018 0.000 2.557 161 V HA -0.001 4.117 4.120 -0.002 0.000 0.301 161 V C 0.310 176.392 176.094 -0.019 0.000 1.026 161 V CA 0.135 62.422 62.300 -0.022 0.000 1.137 161 V CB 1.091 32.896 31.823 -0.030 0.000 0.917 161 V HN 0.916 nan 8.190 nan 0.000 0.484 162 D N 4.500 124.889 120.400 -0.019 0.000 2.558 162 D HA 0.076 4.715 4.640 -0.002 0.000 0.221 162 D C 0.812 177.101 176.300 -0.019 0.000 1.143 162 D CA -0.256 53.734 54.000 -0.017 0.000 1.010 162 D CB 0.326 41.117 40.800 -0.016 0.000 1.068 162 D HN 0.440 nan 8.370 nan 0.000 0.511 163 I N 2.655 123.214 120.570 -0.018 0.000 2.361 163 I HA -0.204 3.965 4.170 -0.002 0.000 0.251 163 I C 1.570 177.677 176.117 -0.016 0.000 1.133 163 I CA 0.944 62.233 61.300 -0.018 0.000 1.413 163 I CB -0.105 37.885 38.000 -0.016 0.000 1.073 163 I HN 0.244 nan 8.210 nan 0.000 0.424 164 N N -0.288 118.404 118.700 -0.014 0.000 2.188 164 N HA -0.117 4.622 4.740 -0.002 0.000 0.184 164 N C 1.789 177.290 175.510 -0.015 0.000 1.018 164 N CA 1.795 54.838 53.050 -0.013 0.000 0.858 164 N CB -0.592 37.889 38.487 -0.010 0.000 0.989 164 N HN 0.346 nan 8.380 nan 0.000 0.426 165 T N 1.039 115.582 114.554 -0.018 0.000 2.777 165 T HA -0.022 4.326 4.350 -0.002 0.000 0.266 165 T C 2.191 176.875 174.700 -0.026 0.000 1.040 165 T CA 0.634 62.721 62.100 -0.021 0.000 1.141 165 T CB -0.231 68.623 68.868 -0.023 0.000 0.868 165 T HN -0.047 nan 8.240 nan 0.000 0.444 166 V N 1.642 121.540 119.914 -0.027 0.000 2.252 166 V HA -0.249 3.870 4.120 -0.002 0.000 0.249 166 V C 2.436 178.516 176.094 -0.024 0.000 1.056 166 V CA 1.759 64.041 62.300 -0.029 0.000 1.022 166 V CB -0.508 31.298 31.823 -0.028 0.000 0.641 166 V HN 0.476 nan 8.190 nan 0.000 0.445 167 K N -0.354 120.035 120.400 -0.019 0.000 2.097 167 K HA -0.193 4.126 4.320 -0.002 0.000 0.206 167 K C 2.178 178.770 176.600 -0.015 0.000 1.049 167 K CA 1.649 57.927 56.287 -0.015 0.000 0.933 167 K CB -0.212 32.281 32.500 -0.011 0.000 0.717 167 K HN 0.558 nan 8.250 nan 0.000 0.442 168 E N 0.609 120.800 120.200 -0.016 0.000 2.077 168 E HA -0.182 4.166 4.350 -0.002 0.000 0.193 168 E C 1.991 178.580 176.600 -0.018 0.000 0.989 168 E CA 0.920 57.310 56.400 -0.015 0.000 0.800 168 E CB 0.115 29.806 29.700 -0.016 0.000 0.746 168 E HN 0.225 nan 8.360 nan 0.000 0.452 169 E N 0.664 120.850 120.200 -0.024 0.000 2.077 169 E HA -0.171 4.178 4.350 -0.002 0.000 0.193 169 E C 2.273 178.858 176.600 -0.024 0.000 0.989 169 E CA 0.771 57.154 56.400 -0.029 0.000 0.800 169 E CB -0.214 29.462 29.700 -0.040 0.000 0.746 169 E HN 0.318 nan 8.360 nan 0.000 0.452 170 L N 0.684 121.894 121.223 -0.021 0.000 2.083 170 L HA -0.177 4.161 4.340 -0.002 0.000 0.209 170 L C 2.493 179.356 176.870 -0.012 0.000 1.083 170 L CA 1.149 55.980 54.840 -0.016 0.000 0.752 170 L CB -0.252 41.799 42.059 -0.013 0.000 0.899 170 L HN 0.056 nan 8.230 nan 0.000 0.433 171 K N -0.155 120.238 120.400 -0.011 0.000 2.097 171 K HA -0.199 4.120 4.320 -0.002 0.000 0.205 171 K C 2.176 178.771 176.600 -0.008 0.000 1.050 171 K CA 1.112 57.394 56.287 -0.008 0.000 0.938 171 K CB 0.003 32.499 32.500 -0.008 0.000 0.718 171 K HN 0.179 nan 8.250 nan 0.000 0.442 172 K N 0.556 120.949 120.400 -0.011 0.000 2.166 172 K HA -0.079 4.239 4.320 -0.002 0.000 0.201 172 K C -0.031 176.563 176.600 -0.011 0.000 1.052 172 K CA 0.812 57.093 56.287 -0.011 0.000 0.969 172 K CB 0.389 32.881 32.500 -0.014 0.000 0.761 172 K HN -0.080 nan 8.250 nan 0.000 0.459 173 D N 1.524 121.915 120.400 -0.014 0.000 2.464 173 D HA 0.012 4.650 4.640 -0.002 0.000 0.243 173 D C -0.242 176.051 176.300 -0.012 0.000 1.104 173 D CA -0.437 53.554 54.000 -0.015 0.000 0.883 173 D CB 1.220 42.007 40.800 -0.022 0.000 1.050 173 D HN 0.174 nan 8.370 nan 0.000 0.524 174 D N 1.112 121.508 120.400 -0.008 0.000 2.363 174 D HA -0.139 4.500 4.640 -0.002 0.000 0.226 174 D C 1.227 177.523 176.300 -0.005 0.000 1.020 174 D CA 0.303 54.300 54.000 -0.005 0.000 0.892 174 D CB -0.129 40.670 40.800 -0.001 0.000 0.900 174 D HN 0.217 nan 8.370 nan 0.000 0.531 175 S N -0.062 115.634 115.700 -0.008 0.000 2.527 175 S HA 0.032 4.501 4.470 -0.002 0.000 0.222 175 S C 1.069 175.662 174.600 -0.013 0.000 0.985 175 S CA -0.511 57.685 58.200 -0.007 0.000 0.921 175 S CB -0.735 62.461 63.200 -0.006 0.000 0.772 175 S HN 0.243 nan 8.310 nan 0.000 0.529 176 I N 2.696 123.255 120.570 -0.017 0.000 2.483 176 I HA 0.132 4.301 4.170 -0.002 0.000 0.291 176 I C 0.973 177.077 176.117 -0.023 0.000 1.112 176 I CA -0.340 60.946 61.300 -0.023 0.000 1.350 176 I CB 0.629 38.612 38.000 -0.028 0.000 1.419 176 I HN 0.081 nan 8.210 nan 0.000 0.523 177 K N 5.836 126.218 120.400 -0.029 0.000 2.348 177 K HA 0.358 4.676 4.320 -0.002 0.000 0.194 177 K C -0.057 176.505 176.600 -0.064 0.000 1.052 177 K CA 0.331 56.593 56.287 -0.040 0.000 1.004 177 K CB 0.672 33.147 32.500 -0.042 0.000 0.873 177 K HN 0.485 nan 8.250 nan 0.000 0.523 178 L N 0.716 121.908 121.223 -0.052 0.000 2.464 178 L HA 0.491 4.830 4.340 -0.002 0.000 0.266 178 L C -1.491 175.383 176.870 0.008 0.000 0.965 178 L CA -0.636 54.175 54.840 -0.047 0.000 0.833 178 L CB 1.738 43.749 42.059 -0.080 0.000 1.296 178 L HN -0.134 nan 8.230 nan 0.000 0.405 179 I N 4.236 124.827 120.570 0.035 0.000 2.377 179 I HA 0.320 4.489 4.170 -0.002 0.000 0.293 179 I C -0.576 175.638 176.117 0.162 0.000 0.987 179 I CA -0.503 60.835 61.300 0.063 0.000 1.185 179 I CB 1.312 39.323 38.000 0.019 0.000 1.341 179 I HN 0.605 nan 8.210 nan 0.000 0.455 180 H N 7.861 126.985 119.070 0.091 0.000 2.504 180 H HA 0.509 5.064 4.556 -0.002 0.000 0.322 180 H C -1.327 174.043 175.328 0.070 0.000 1.055 180 H CA -0.629 55.520 56.048 0.168 0.000 1.231 180 H CB 1.150 31.044 29.762 0.220 0.000 1.417 180 H HN 0.475 nan 8.280 nan 0.000 0.472 181 I N 4.688 125.081 120.570 -0.294 0.000 2.404 181 I HA 0.130 4.298 4.170 -0.002 0.000 0.293 181 I C -0.177 175.693 176.117 -0.410 0.000 0.992 181 I CA -0.626 60.460 61.300 -0.357 0.000 1.149 181 I CB 2.187 40.074 38.000 -0.188 0.000 1.315 181 I HN 0.527 nan 8.210 nan 0.000 0.446 182 Q N 5.942 125.530 119.800 -0.353 0.000 2.347 182 Q HA 0.294 4.633 4.340 -0.002 0.000 0.262 182 Q C 0.765 176.707 176.000 -0.095 0.000 0.980 182 Q CA -0.474 55.231 55.803 -0.163 0.000 0.867 182 Q CB 1.502 30.189 28.738 -0.086 0.000 1.242 182 Q HN 0.595 nan 8.270 nan 0.000 0.453 183 R N 2.095 122.554 120.500 -0.068 0.000 2.062 183 R HA 0.003 4.342 4.340 -0.002 0.000 0.231 183 R C 0.433 176.731 176.300 -0.003 0.000 1.136 183 R CA 1.075 57.154 56.100 -0.035 0.000 0.948 183 R CB 0.098 30.387 30.300 -0.019 0.000 0.845 183 R HN 0.489 nan 8.270 nan 0.000 0.430 184 S N 0.475 116.193 115.700 0.029 0.000 2.489 184 S HA 0.158 4.626 4.470 -0.002 0.000 0.277 184 S C -0.587 174.020 174.600 0.011 0.000 1.230 184 S CA -0.679 57.544 58.200 0.038 0.000 1.053 184 S CB 1.288 64.559 63.200 0.119 0.000 0.955 184 S HN 0.298 nan 8.310 nan 0.000 0.488 185 T N 4.705 119.254 114.554 -0.008 0.000 2.932 185 T HA 0.357 4.706 4.350 -0.002 0.000 0.312 185 T C 1.232 175.912 174.700 -0.033 0.000 1.071 185 T CA 0.062 62.160 62.100 -0.004 0.000 1.128 185 T CB 0.814 69.689 68.868 0.011 0.000 0.984 185 T HN 0.782 nan 8.240 nan 0.000 0.549 186 G N 0.573 109.348 108.800 -0.042 0.000 3.229 186 G HA2 0.192 4.151 3.960 -0.002 0.000 0.165 186 G HA3 0.192 4.151 3.960 -0.002 0.000 0.165 186 G C -0.665 174.130 174.900 -0.174 0.000 1.753 186 G CA -0.377 44.623 45.100 -0.166 0.000 1.054 186 G HN 0.666 nan 8.290 nan 0.000 0.544 187 Y N 1.824 121.979 120.300 -0.242 0.000 2.530 187 Y HA 0.479 5.027 4.550 -0.003 0.000 0.340 187 Y C 1.018 176.963 175.900 0.076 0.000 1.247 187 Y CA -0.543 57.400 58.100 -0.261 0.000 1.727 187 Y CB -0.187 38.179 38.460 -0.156 0.000 1.613 187 Y HN 0.481 nan 8.280 nan 0.000 0.464 188 G N 0.008 109.017 108.800 0.349 0.000 3.058 188 G HA2 0.319 4.277 3.960 -0.002 0.000 0.282 188 G HA3 0.319 4.277 3.960 -0.002 0.000 0.282 188 G C -1.650 173.526 174.900 0.460 0.000 1.248 188 G CA -0.738 44.563 45.100 0.334 0.000 0.822 188 G HN 0.411 nan 8.290 nan 0.000 0.579 189 W N 1.377 122.748 121.300 0.118 0.000 2.036 189 W HA 0.667 5.325 4.660 -0.003 0.000 0.294 189 W C -0.660 175.890 176.519 0.050 0.000 0.948 189 W CA -0.601 56.788 57.345 0.073 0.000 1.774 189 W CB 0.541 30.021 29.460 0.034 0.000 1.950 189 W HN 0.524 nan 8.180 nan 0.000 0.384 190 R N 3.004 123.444 120.500 -0.099 0.000 2.536 190 R HA 0.237 4.575 4.340 -0.002 0.000 0.269 190 R C -1.049 175.176 176.300 -0.125 0.000 1.113 190 R CA -0.588 55.452 56.100 -0.100 0.000 0.948 190 R CB 1.692 31.999 30.300 0.012 0.000 1.237 190 R HN 0.137 nan 8.270 nan 0.000 0.441 191 K N 1.760 122.073 120.400 -0.144 0.000 2.382 191 K HA 0.166 4.485 4.320 -0.002 0.000 0.275 191 K C -0.244 176.317 176.600 -0.064 0.000 1.009 191 K CA 0.064 56.280 56.287 -0.120 0.000 0.970 191 K CB 1.002 33.433 32.500 -0.114 0.000 0.934 191 K HN 0.500 nan 8.250 nan 0.000 0.479 192 S N 2.047 117.718 115.700 -0.049 0.000 2.573 192 S HA 0.061 4.530 4.470 -0.002 0.000 0.277 192 S C 0.369 174.956 174.600 -0.021 0.000 1.346 192 S CA -0.534 57.651 58.200 -0.026 0.000 1.034 192 S CB 0.342 63.534 63.200 -0.014 0.000 0.879 192 S HN 0.355 nan 8.310 nan 0.000 0.528 193 L N 3.410 124.622 121.223 -0.019 0.000 2.369 193 L HA 0.201 4.540 4.340 -0.002 0.000 0.279 193 L C 1.003 177.869 176.870 -0.006 0.000 1.108 193 L CA -0.284 54.545 54.840 -0.019 0.000 0.852 193 L CB 0.250 42.291 42.059 -0.031 0.000 1.169 193 L HN 0.497 nan 8.230 nan 0.000 0.452 194 R N 2.891 123.391 120.500 -0.001 0.000 2.679 194 R HA 0.129 4.467 4.340 -0.002 0.000 0.269 194 R C 1.187 177.494 176.300 0.013 0.000 1.076 194 R CA -0.555 55.553 56.100 0.014 0.000 1.160 194 R CB 0.886 31.195 30.300 0.014 0.000 1.054 194 R HN 0.561 nan 8.270 nan 0.000 0.507 195 I N 1.486 122.071 120.570 0.026 0.000 2.208 195 I HA -0.264 3.905 4.170 -0.002 0.000 0.245 195 I C 2.229 178.355 176.117 0.014 0.000 1.097 195 I CA 1.699 63.013 61.300 0.023 0.000 1.363 195 I CB -1.395 36.627 38.000 0.037 0.000 1.051 195 I HN 0.672 nan 8.210 nan 0.000 0.413 196 A N 0.270 123.098 122.820 0.013 0.000 1.969 196 A HA -0.181 4.138 4.320 -0.002 0.000 0.218 196 A C 2.227 179.811 177.584 -0.000 0.000 1.169 196 A CA 1.276 53.317 52.037 0.007 0.000 0.635 196 A CB -0.470 18.533 19.000 0.006 0.000 0.810 196 A HN 0.482 nan 8.150 nan 0.000 0.445 197 E N -0.229 119.969 120.200 -0.003 0.000 2.072 197 E HA -0.108 4.240 4.350 -0.002 0.000 0.191 197 E C 1.836 178.428 176.600 -0.013 0.000 0.985 197 E CA 1.091 57.485 56.400 -0.010 0.000 0.801 197 E CB -0.265 29.427 29.700 -0.014 0.000 0.750 197 E HN 0.692 nan 8.360 nan 0.000 0.452 198 I N 1.350 121.912 120.570 -0.013 0.000 2.226 198 I HA -0.286 3.882 4.170 -0.002 0.000 0.245 198 I C 2.608 178.719 176.117 -0.010 0.000 1.100 198 I CA 0.945 62.234 61.300 -0.019 0.000 1.374 198 I CB -0.398 37.589 38.000 -0.021 0.000 1.057 198 I HN 0.084 nan 8.210 nan 0.000 0.413 199 A N 0.453 123.272 122.820 -0.002 0.000 1.917 199 A HA -0.235 4.083 4.320 -0.002 0.000 0.219 199 A C 2.246 179.830 177.584 -0.000 0.000 1.182 199 A CA 1.776 53.814 52.037 0.003 0.000 0.633 199 A CB -0.448 18.556 19.000 0.007 0.000 0.819 199 A HN 0.360 nan 8.150 nan 0.000 0.448 200 E N -0.293 119.905 120.200 -0.004 0.000 2.107 200 E HA -0.076 4.273 4.350 -0.002 0.000 0.191 200 E C 1.991 178.587 176.600 -0.008 0.000 0.982 200 E CA 0.803 57.200 56.400 -0.005 0.000 0.809 200 E CB -0.394 29.302 29.700 -0.007 0.000 0.756 200 E HN 0.732 nan 8.360 nan 0.000 0.459 201 I N 0.904 121.467 120.570 -0.012 0.000 2.163 201 I HA -0.276 3.893 4.170 -0.002 0.000 0.243 201 I C 2.372 178.482 176.117 -0.011 0.000 1.085 201 I CA 1.053 62.343 61.300 -0.015 0.000 1.347 201 I CB -0.228 37.757 38.000 -0.024 0.000 1.044 201 I HN 0.040 nan 8.210 nan 0.000 0.408 202 I N 0.879 121.444 120.570 -0.008 0.000 2.315 202 I HA -0.289 3.879 4.170 -0.002 0.000 0.248 202 I C 3.079 179.198 176.117 0.003 0.000 1.117 202 I CA 1.515 62.815 61.300 -0.001 0.000 1.404 202 I CB -0.721 37.281 38.000 0.004 0.000 1.071 202 I HN 0.189 nan 8.210 nan 0.000 0.419 203 K N 0.573 120.975 120.400 0.003 0.000 2.063 203 K HA -0.188 4.130 4.320 -0.002 0.000 0.208 203 K C 2.120 178.722 176.600 0.002 0.000 1.048 203 K CA 2.184 58.474 56.287 0.004 0.000 0.928 203 K CB -1.332 31.170 32.500 0.003 0.000 0.713 203 K HN 0.306 nan 8.250 nan 0.000 0.442 204 S N 0.454 116.153 115.700 -0.002 0.000 2.368 204 S HA -0.050 4.419 4.470 -0.002 0.000 0.225 204 S C 2.093 176.691 174.600 -0.003 0.000 1.030 204 S CA 1.318 59.516 58.200 -0.003 0.000 0.999 204 S CB -0.341 62.855 63.200 -0.007 0.000 0.844 204 S HN 0.493 nan 8.310 nan 0.000 0.459 205 I N 1.307 121.876 120.570 -0.003 0.000 2.163 205 I HA -0.203 3.966 4.170 -0.002 0.000 0.243 205 I C 2.394 178.513 176.117 0.003 0.000 1.085 205 I CA 1.099 62.398 61.300 -0.002 0.000 1.347 205 I CB -0.215 37.784 38.000 -0.002 0.000 1.044 205 I HN 0.106 nan 8.210 nan 0.000 0.408 206 R N 0.916 121.420 120.500 0.007 0.000 2.237 206 R HA -0.114 4.224 4.340 -0.002 0.000 0.219 206 R C 1.803 178.108 176.300 0.009 0.000 1.080 206 R CA 0.788 56.895 56.100 0.011 0.000 0.995 206 R CB -0.732 29.577 30.300 0.015 0.000 0.875 206 R HN 0.549 nan 8.270 nan 0.000 0.462 207 E N -0.129 120.074 120.200 0.005 0.000 2.204 207 E HA -0.078 4.271 4.350 -0.002 0.000 0.194 207 E C 1.466 178.068 176.600 0.004 0.000 0.989 207 E CA 0.941 57.343 56.400 0.004 0.000 0.824 207 E CB 0.254 29.955 29.700 0.002 0.000 0.756 207 E HN 0.044 nan 8.360 nan 0.000 0.477 208 V N 0.362 120.278 119.914 0.003 0.000 3.212 208 V HA 0.070 4.189 4.120 -0.002 0.000 0.244 208 V C 0.345 176.442 176.094 0.005 0.000 1.151 208 V CA 0.202 62.504 62.300 0.002 0.000 1.119 208 V CB 0.430 32.252 31.823 -0.001 0.000 0.838 208 V HN 0.159 nan 8.190 nan 0.000 0.470 209 N N 0.246 118.951 118.700 0.007 0.000 2.542 209 N HA 0.179 4.917 4.740 -0.002 0.000 0.288 209 N C -0.134 175.386 175.510 0.017 0.000 1.115 209 N CA -0.130 52.926 53.050 0.010 0.000 0.924 209 N CB 2.092 40.582 38.487 0.006 0.000 1.526 209 N HN 0.201 nan 8.380 nan 0.000 0.515 210 E N 1.329 121.543 120.200 0.022 0.000 2.479 210 E HA 0.198 4.546 4.350 -0.002 0.000 0.193 210 E C 0.398 177.025 176.600 0.044 0.000 1.049 210 E CA 0.031 56.450 56.400 0.031 0.000 0.870 210 E CB 0.545 30.263 29.700 0.030 0.000 0.944 210 E HN 0.481 nan 8.360 nan 0.000 0.492 211 N N 0.329 119.053 118.700 0.040 0.000 2.454 211 N HA -0.012 4.727 4.740 -0.002 0.000 0.177 211 N C 0.596 176.132 175.510 0.044 0.000 1.049 211 N CA 0.100 53.183 53.050 0.055 0.000 0.887 211 N CB 0.703 39.218 38.487 0.046 0.000 1.095 211 N HN -0.004 nan 8.380 nan 0.000 0.446 212 V N 3.000 122.925 119.914 0.017 0.000 2.720 212 V HA -0.015 4.103 4.120 -0.002 0.000 0.307 212 V C 0.234 176.312 176.094 -0.027 0.000 1.071 212 V CA -0.001 62.293 62.300 -0.010 0.000 1.199 212 V CB 0.012 31.829 31.823 -0.010 0.000 0.900 212 V HN 0.043 nan 8.190 nan 0.000 0.494 213 I N 7.154 127.662 120.570 -0.103 0.000 2.452 213 I HA 0.153 4.322 4.170 -0.002 0.000 0.287 213 I C -0.067 176.015 176.117 -0.059 0.000 1.079 213 I CA -0.036 61.152 61.300 -0.187 0.000 1.387 213 I CB 0.945 38.682 38.000 -0.437 0.000 1.404 213 I HN 0.282 nan 8.210 nan 0.000 0.522 214 V N 7.936 127.849 119.914 -0.002 0.000 2.318 214 V HA 0.224 4.342 4.120 -0.002 0.000 0.271 214 V C -0.296 175.851 176.094 0.088 0.000 1.030 214 V CA -0.476 61.849 62.300 0.040 0.000 0.844 214 V CB 0.873 32.711 31.823 0.024 0.000 1.015 214 V HN 0.412 nan 8.190 nan 0.000 0.460 215 F N 6.350 126.287 119.950 -0.022 0.000 2.420 215 F HA 0.735 5.261 4.527 -0.002 0.000 0.342 215 F C -0.351 175.465 175.800 0.027 0.000 1.113 215 F CA -0.699 57.300 58.000 -0.002 0.000 1.059 215 F CB 1.589 40.592 39.000 0.005 0.000 1.128 215 F HN 0.236 nan 8.300 nan 0.000 0.475 216 V N 5.466 124.849 119.914 -0.886 0.000 2.444 216 V HA 0.186 4.305 4.120 -0.002 0.000 0.294 216 V C -0.720 174.753 176.094 -1.035 0.000 1.022 216 V CA -0.969 60.875 62.300 -0.759 0.000 0.850 216 V CB 1.377 32.999 31.823 -0.335 0.000 0.992 216 V HN 0.681 nan 8.190 nan 0.000 0.426 217 D N 3.834 123.804 120.400 -0.717 0.000 2.363 217 D HA 0.009 4.648 4.640 -0.002 0.000 0.263 217 D C 0.703 176.883 176.300 -0.200 0.000 1.258 217 D CA 0.445 54.251 54.000 -0.322 0.000 0.907 217 D CB 0.685 41.493 40.800 0.014 0.000 1.107 217 D HN 0.525 nan 8.370 nan 0.000 0.495 218 N N 2.614 121.205 118.700 -0.183 0.000 2.280 218 N HA 0.008 4.746 4.740 -0.002 0.000 0.192 218 N C -0.405 175.105 175.510 0.001 0.000 1.109 218 N CA -0.334 52.675 53.050 -0.068 0.000 0.855 218 N CB -0.053 38.425 38.487 -0.015 0.000 0.974 218 N HN 0.358 nan 8.380 nan 0.000 0.482 219 C N 1.128 120.399 119.300 -0.047 0.000 2.502 219 C HA -0.122 4.336 4.460 -0.002 0.000 0.404 219 C C 0.695 175.715 174.990 0.051 0.000 1.409 219 C CA 0.564 59.526 59.018 -0.093 0.000 1.648 219 C CB -1.868 25.758 27.740 -0.190 0.000 2.571 219 C HN 0.727 nan 8.230 nan 0.000 0.601 220 Y N -0.190 120.142 120.300 0.053 0.000 4.936 220 Y HA -0.267 4.281 4.550 -0.002 0.000 0.260 220 Y C 1.762 177.690 175.900 0.048 0.000 0.928 220 Y CA 1.382 59.513 58.100 0.051 0.000 1.869 220 Y CB -1.883 36.598 38.460 0.036 0.000 1.344 220 Y HN 0.839 nan 8.280 nan 0.000 0.521 221 G N -0.597 108.302 108.800 0.166 0.000 2.796 221 G HA2 0.176 4.135 3.960 -0.002 0.000 0.210 221 G HA3 0.176 4.135 3.960 -0.002 0.000 0.210 221 G C 0.202 175.146 174.900 0.073 0.000 1.146 221 G CA 0.033 45.201 45.100 0.113 0.000 0.779 221 G HN 0.328 nan 8.290 nan 0.000 0.535 222 E N 0.127 120.355 120.200 0.047 0.000 2.415 222 E HA 0.322 4.670 4.350 -0.002 0.000 0.263 222 E C 0.054 176.602 176.600 -0.086 0.000 0.995 222 E CA -0.356 55.963 56.400 -0.134 0.000 0.915 222 E CB 0.038 29.605 29.700 -0.223 0.000 0.951 222 E HN 0.210 nan 8.360 nan 0.000 0.449 223 F N 0.263 120.213 119.950 -0.000 0.000 2.973 223 F HA -0.300 4.225 4.527 -0.003 0.000 0.299 223 F C 1.069 176.874 175.800 0.008 0.000 0.737 223 F CA 0.542 58.526 58.000 -0.026 0.000 1.151 223 F CB -2.076 36.882 39.000 -0.070 0.000 1.440 223 F HN 0.385 nan 8.300 nan 0.000 0.367 224 V N -1.264 118.746 119.914 0.159 0.000 2.488 224 V HA -0.098 4.021 4.120 -0.002 0.000 0.246 224 V C 1.350 177.540 176.094 0.160 0.000 1.046 224 V CA 1.827 64.202 62.300 0.126 0.000 1.053 224 V CB -0.108 31.770 31.823 0.092 0.000 0.679 224 V HN 0.352 nan 8.190 nan 0.000 0.458 225 E N 0.333 120.618 120.200 0.142 0.000 2.259 225 E HA 0.206 4.555 4.350 -0.002 0.000 0.257 225 E C 0.635 177.314 176.600 0.132 0.000 0.998 225 E CA -0.396 56.083 56.400 0.132 0.000 0.866 225 E CB 0.661 30.424 29.700 0.105 0.000 1.220 225 E HN 0.196 nan 8.360 nan 0.000 0.415 226 E N 0.945 121.200 120.200 0.091 0.000 2.435 226 E HA 0.011 4.360 4.350 -0.002 0.000 0.195 226 E C -0.156 176.538 176.600 0.157 0.000 1.029 226 E CA 0.878 57.358 56.400 0.133 0.000 0.865 226 E CB 0.186 29.828 29.700 -0.095 0.000 0.833 226 E HN 0.222 nan 8.360 nan 0.000 0.510 227 K N 0.193 120.650 120.400 0.095 0.000 2.350 227 K HA 0.395 4.714 4.320 -0.002 0.000 0.241 227 K C -0.139 176.510 176.600 0.082 0.000 0.994 227 K CA -0.849 55.493 56.287 0.091 0.000 0.839 227 K CB 1.756 34.292 32.500 0.060 0.000 1.244 227 K HN -0.117 nan 8.250 nan 0.000 0.443 228 E N 0.440 120.698 120.200 0.097 0.000 2.299 228 E HA 0.242 4.591 4.350 -0.002 0.000 0.260 228 E C -2.102 174.566 176.600 0.113 0.000 0.944 228 E CA -2.154 54.324 56.400 0.131 0.000 0.815 228 E CB 1.138 31.004 29.700 0.277 0.000 1.252 228 E HN 0.201 nan 8.360 nan 0.000 0.418 229 P HA -0.118 nan 4.420 nan 0.000 0.220 229 P C 1.131 178.462 177.300 0.051 0.000 1.148 229 P CA 1.698 64.821 63.100 0.039 0.000 0.803 229 P CB 0.033 31.725 31.700 -0.015 0.000 0.782 230 T N -3.962 110.644 114.554 0.087 0.000 2.977 230 T HA -0.119 4.230 4.350 -0.002 0.000 0.271 230 T C 1.262 176.023 174.700 0.102 0.000 1.105 230 T CA 1.116 63.275 62.100 0.098 0.000 1.116 230 T CB -0.814 68.133 68.868 0.131 0.000 0.878 230 T HN 0.100 nan 8.240 nan 0.000 0.509 231 D N 1.442 121.904 120.400 0.104 0.000 2.347 231 D HA 0.046 4.684 4.640 -0.002 0.000 0.213 231 D C 1.553 177.888 176.300 0.060 0.000 0.985 231 D CA 0.696 54.747 54.000 0.084 0.000 0.879 231 D CB 0.504 41.356 40.800 0.086 0.000 0.919 231 D HN 0.588 nan 8.370 nan 0.000 0.526 232 V N -3.934 116.011 119.914 0.051 0.000 2.991 232 V HA 0.654 4.772 4.120 -0.002 0.000 0.355 232 V C 0.992 177.105 176.094 0.032 0.000 1.384 232 V CA 0.126 62.447 62.300 0.036 0.000 1.171 232 V CB 0.462 32.301 31.823 0.027 0.000 1.190 232 V HN 0.116 nan 8.190 nan 0.000 0.540 233 G N -0.123 108.701 108.800 0.040 0.000 2.184 233 G HA2 0.024 3.982 3.960 -0.002 0.000 0.206 233 G HA3 0.024 3.982 3.960 -0.002 0.000 0.206 233 G C 0.449 175.376 174.900 0.045 0.000 0.995 233 G CA 0.006 45.131 45.100 0.041 0.000 0.651 233 G HN 1.769 nan 8.290 nan 0.000 0.511 234 A N 0.432 123.276 122.820 0.038 0.000 2.488 234 A HA 0.523 4.842 4.320 -0.002 0.000 0.249 234 A C 1.155 178.785 177.584 0.076 0.000 1.083 234 A CA 0.885 52.943 52.037 0.034 0.000 0.768 234 A CB 0.292 19.291 19.000 -0.002 0.000 1.017 234 A HN 0.198 nan 8.150 nan 0.000 0.496 235 D N 0.681 121.146 120.400 0.109 0.000 2.249 235 D HA 0.128 4.766 4.640 -0.002 0.000 0.205 235 D C 0.292 176.729 176.300 0.229 0.000 0.962 235 D CA 1.237 55.356 54.000 0.199 0.000 0.860 235 D CB 0.315 41.272 40.800 0.261 0.000 0.955 235 D HN 0.570 nan 8.370 nan 0.000 0.505 236 I N 0.398 121.076 120.570 0.180 0.000 2.787 236 I HA 0.257 4.425 4.170 -0.002 0.000 0.294 236 I C -1.753 174.456 176.117 0.153 0.000 1.365 236 I CA -0.833 60.591 61.300 0.207 0.000 1.029 236 I CB 2.072 40.237 38.000 0.275 0.000 1.313 236 I HN -0.212 nan 8.210 nan 0.000 0.431 237 I N 4.118 124.724 120.570 0.061 0.000 3.042 237 I HA 1.027 5.195 4.170 -0.002 0.000 0.310 237 I C -1.103 174.980 176.117 -0.057 0.000 1.117 237 I CA -0.658 60.571 61.300 -0.119 0.000 1.003 237 I CB 2.125 40.003 38.000 -0.204 0.000 1.228 237 I HN 0.641 nan 8.210 nan 0.000 0.443 238 A N 1.679 124.371 122.820 -0.214 0.000 2.606 238 A HA 1.003 5.322 4.320 -0.002 0.000 0.293 238 A C -0.605 176.533 177.584 -0.744 0.000 1.082 238 A CA -0.099 51.665 52.037 -0.456 0.000 0.685 238 A CB 1.510 20.441 19.000 -0.116 0.000 1.284 238 A HN 1.465 nan 8.150 nan 0.000 0.408 239 G N -0.827 107.219 108.800 -1.256 0.000 2.548 239 G HA2 0.613 4.571 3.960 -0.002 0.000 0.301 239 G HA3 0.613 4.571 3.960 -0.002 0.000 0.301 239 G C -1.016 173.579 174.900 -0.510 0.000 1.349 239 G CA 0.365 44.992 45.100 -0.787 0.000 0.792 239 G HN 1.514 nan 8.290 nan 0.000 0.481 240 S N -0.963 114.635 115.700 -0.170 0.000 2.475 240 S HA 0.471 4.940 4.470 -0.002 0.000 0.298 240 S C 1.160 175.824 174.600 0.106 0.000 1.119 240 S CA -0.777 57.389 58.200 -0.057 0.000 1.085 240 S CB 1.012 64.157 63.200 -0.091 0.000 1.028 240 S HN 0.472 nan 8.310 nan 0.000 0.489 241 L N 4.731 126.036 121.223 0.136 0.000 2.478 241 L HA 0.132 4.471 4.340 -0.002 0.000 0.223 241 L C 1.641 178.586 176.870 0.126 0.000 1.140 241 L CA 0.651 55.600 54.840 0.181 0.000 0.842 241 L CB -0.418 41.742 42.059 0.169 0.000 0.953 241 L HN 0.785 nan 8.230 nan 0.000 0.452 242 I N -3.914 116.705 120.570 0.082 0.000 3.812 242 I HA 0.106 4.274 4.170 -0.002 0.000 0.320 242 I C 0.949 177.100 176.117 0.056 0.000 1.276 242 I CA -0.039 61.304 61.300 0.072 0.000 1.164 242 I CB -0.073 37.965 38.000 0.064 0.000 1.009 242 I HN 0.048 nan 8.210 nan 0.000 0.431 243 K N 0.834 121.254 120.400 0.033 0.000 2.264 243 K HA 0.393 4.711 4.320 -0.002 0.000 0.272 243 K C 0.648 177.301 176.600 0.088 0.000 1.003 243 K CA -0.637 55.656 56.287 0.010 0.000 1.266 243 K CB 0.037 32.429 32.500 -0.179 0.000 1.820 243 K HN -0.124 nan 8.250 nan 0.000 0.818 244 N N 1.353 120.113 118.700 0.101 0.000 2.049 244 N HA -0.229 4.510 4.740 -0.002 0.000 0.198 244 N C 1.652 177.272 175.510 0.183 0.000 1.030 244 N CA 1.434 54.574 53.050 0.150 0.000 0.870 244 N CB -0.395 38.186 38.487 0.156 0.000 1.045 244 N HN 0.382 nan 8.380 nan 0.000 0.434 245 I N -0.160 120.517 120.570 0.179 0.000 2.928 245 I HA -0.007 4.162 4.170 -0.002 0.000 0.266 245 I C 1.603 177.846 176.117 0.210 0.000 1.234 245 I CA 0.540 61.957 61.300 0.195 0.000 1.483 245 I CB -0.107 37.935 38.000 0.070 0.000 1.097 245 I HN 0.153 nan 8.210 nan 0.000 0.455 246 G N -0.272 108.641 108.800 0.188 0.000 2.920 246 G HA2 0.086 4.044 3.960 -0.002 0.000 0.208 246 G HA3 0.086 4.044 3.960 -0.002 0.000 0.208 246 G C 1.318 176.303 174.900 0.142 0.000 1.159 246 G CA 0.394 45.596 45.100 0.170 0.000 0.784 246 G HN 0.576 nan 8.290 nan 0.000 0.535 247 G N -0.724 108.158 108.800 0.137 0.000 2.168 247 G HA2 0.128 4.087 3.960 -0.002 0.000 0.257 247 G HA3 0.128 4.087 3.960 -0.002 0.000 0.257 247 G C 1.335 176.292 174.900 0.095 0.000 0.997 247 G CA 1.038 46.202 45.100 0.107 0.000 0.708 247 G HN 1.841 nan 8.290 nan 0.000 0.520 248 G N -1.523 107.340 108.800 0.105 0.000 2.179 248 G HA2 -0.272 3.687 3.960 -0.002 0.000 0.260 248 G HA3 -0.272 3.687 3.960 -0.002 0.000 0.260 248 G C 1.013 175.958 174.900 0.075 0.000 0.977 248 G CA 0.906 46.066 45.100 0.100 0.000 0.641 248 G HN 0.976 nan 8.290 nan 0.000 0.533 249 I N 0.978 121.590 120.570 0.070 0.000 3.172 249 I HA 0.387 4.556 4.170 -0.002 0.000 0.278 249 I C 2.078 178.232 176.117 0.062 0.000 1.174 249 I CA 0.583 61.912 61.300 0.048 0.000 1.445 249 I CB -1.408 36.620 38.000 0.046 0.000 1.175 249 I HN 0.432 nan 8.210 nan 0.000 0.447 250 A N 1.647 124.518 122.820 0.085 0.000 2.540 250 A HA 0.211 4.530 4.320 -0.002 0.000 0.239 250 A C 1.437 179.065 177.584 0.074 0.000 1.061 250 A CA 0.892 52.980 52.037 0.085 0.000 0.758 250 A CB -0.173 18.893 19.000 0.109 0.000 0.991 250 A HN 0.527 nan 8.150 nan 0.000 0.502 251 T N -0.882 113.707 114.554 0.059 0.000 3.037 251 T HA 0.380 4.728 4.350 -0.002 0.000 0.251 251 T C 0.660 175.384 174.700 0.039 0.000 1.079 251 T CA 0.855 62.984 62.100 0.048 0.000 1.067 251 T CB -0.001 68.886 68.868 0.031 0.000 0.948 251 T HN 1.033 nan 8.240 nan 0.000 0.496 252 T N -1.219 113.361 114.554 0.042 0.000 2.663 252 T HA 0.550 4.898 4.350 -0.002 0.000 0.305 252 T C -0.876 173.866 174.700 0.070 0.000 1.660 252 T CA 0.542 62.670 62.100 0.046 0.000 0.976 252 T CB 1.052 69.928 68.868 0.014 0.000 1.705 252 T HN 1.244 nan 8.240 nan 0.000 0.494 253 G N -0.762 108.097 108.800 0.097 0.000 2.384 253 G HA2 0.490 4.448 3.960 -0.002 0.000 0.668 253 G HA3 0.490 4.448 3.960 -0.002 0.000 0.668 253 G C -0.224 174.765 174.900 0.148 0.000 1.280 253 G CA -0.030 45.162 45.100 0.154 0.000 0.992 253 G HN 1.781 nan 8.290 nan 0.000 0.512 254 G N -1.728 107.182 108.800 0.184 0.000 2.600 254 G HA2 0.985 4.943 3.960 -0.002 0.000 0.293 254 G HA3 0.985 4.943 3.960 -0.002 0.000 0.293 254 G C -1.228 173.623 174.900 -0.081 0.000 1.408 254 G CA 0.408 45.441 45.100 -0.111 0.000 0.782 254 G HN 2.184 nan 8.290 nan 0.000 0.482 255 Y N -1.520 118.591 120.300 -0.315 0.000 2.562 255 Y HA 0.851 5.400 4.550 -0.003 0.000 0.345 255 Y C -1.142 174.655 175.900 -0.171 0.000 1.045 255 Y CA -1.750 56.243 58.100 -0.178 0.000 1.028 255 Y CB 1.660 40.092 38.460 -0.046 0.000 1.297 255 Y HN 0.510 nan 8.280 nan 0.000 0.463 256 I N 2.754 123.405 120.570 0.135 0.000 2.533 256 I HA 0.818 4.986 4.170 -0.002 0.000 0.290 256 I C -0.855 175.388 176.117 0.210 0.000 1.056 256 I CA -1.136 60.231 61.300 0.112 0.000 1.057 256 I CB 2.105 40.200 38.000 0.157 0.000 1.240 256 I HN 0.943 nan 8.210 nan 0.000 0.423 257 A N 4.117 127.017 122.820 0.132 0.000 2.449 257 A HA 1.019 5.338 4.320 -0.002 0.000 0.302 257 A C -0.250 177.373 177.584 0.064 0.000 1.048 257 A CA -0.041 52.048 52.037 0.087 0.000 0.708 257 A CB 1.922 20.891 19.000 -0.052 0.000 1.274 257 A HN 1.030 nan 8.150 nan 0.000 0.410 258 G N 0.955 109.809 108.800 0.089 0.000 2.398 258 G HA2 0.319 4.277 3.960 -0.002 0.000 0.251 258 G HA3 0.319 4.277 3.960 -0.002 0.000 0.251 258 G C -1.453 173.495 174.900 0.080 0.000 1.277 258 G CA -0.984 44.177 45.100 0.102 0.000 0.927 258 G HN 0.673 nan 8.290 nan 0.000 0.477 259 K N 1.028 121.474 120.400 0.078 0.000 2.485 259 K HA 0.107 4.425 4.320 -0.002 0.000 0.277 259 K C 1.378 177.919 176.600 -0.099 0.000 0.990 259 K CA -0.220 56.036 56.287 -0.052 0.000 0.994 259 K CB 1.460 33.823 32.500 -0.227 0.000 0.906 259 K HN 0.684 nan 8.250 nan 0.000 0.488 260 E N 3.209 123.345 120.200 -0.107 0.000 2.097 260 E HA -0.277 4.072 4.350 -0.002 0.000 0.196 260 E C 1.461 177.970 176.600 -0.151 0.000 1.000 260 E CA 1.671 58.012 56.400 -0.097 0.000 0.804 260 E CB 0.216 29.871 29.700 -0.075 0.000 0.740 260 E HN 0.684 nan 8.360 nan 0.000 0.454 261 E N -0.957 119.087 120.200 -0.261 0.000 2.058 261 E HA -0.217 4.132 4.350 -0.002 0.000 0.194 261 E C 1.977 178.472 176.600 -0.175 0.000 0.997 261 E CA 1.476 57.709 56.400 -0.278 0.000 0.801 261 E CB -0.208 29.215 29.700 -0.462 0.000 0.746 261 E HN 0.317 nan 8.360 nan 0.000 0.450 262 Y N -0.256 120.032 120.300 -0.020 0.000 2.337 262 Y HA -0.030 4.518 4.550 -0.003 0.000 0.293 262 Y C 2.335 178.196 175.900 -0.065 0.000 1.123 262 Y CA 0.327 58.410 58.100 -0.028 0.000 1.201 262 Y CB -0.621 37.839 38.460 0.001 0.000 1.011 262 Y HN -0.046 nan 8.280 nan 0.000 0.545 263 V N -0.636 119.309 119.914 0.051 0.000 2.358 263 V HA -0.254 3.865 4.120 -0.002 0.000 0.246 263 V C 2.179 178.155 176.094 -0.198 0.000 1.047 263 V CA 2.356 64.637 62.300 -0.032 0.000 1.035 263 V CB -1.080 30.745 31.823 0.002 0.000 0.658 263 V HN 0.392 nan 8.190 nan 0.000 0.452 264 T N -0.823 113.598 114.554 -0.222 0.000 2.746 264 T HA -0.207 4.141 4.350 -0.002 0.000 0.267 264 T C 2.009 176.347 174.700 -0.603 0.000 1.039 264 T CA 1.239 63.079 62.100 -0.433 0.000 1.142 264 T CB -0.258 68.425 68.868 -0.307 0.000 0.866 264 T HN 0.362 nan 8.240 nan 0.000 0.444 265 Q N 0.853 120.508 119.800 -0.242 0.000 2.096 265 Q HA -0.013 4.326 4.340 -0.002 0.000 0.204 265 Q C 2.715 178.639 176.000 -0.125 0.000 0.982 265 Q CA 1.597 57.359 55.803 -0.069 0.000 0.850 265 Q CB -0.838 27.954 28.738 0.090 0.000 0.901 265 Q HN 0.588 nan 8.270 nan 0.000 0.422 266 A N 1.016 123.740 122.820 -0.160 0.000 1.883 266 A HA -0.212 4.107 4.320 -0.002 0.000 0.217 266 A C 2.375 179.784 177.584 -0.292 0.000 1.186 266 A CA 2.609 54.555 52.037 -0.151 0.000 0.624 266 A CB -1.141 17.799 19.000 -0.100 0.000 0.822 266 A HN 0.583 nan 8.150 nan 0.000 0.444 267 T N -2.951 111.248 114.554 -0.591 0.000 2.803 267 T HA -0.160 4.188 4.350 -0.002 0.000 0.269 267 T C 1.488 175.928 174.700 -0.434 0.000 1.052 267 T CA 1.603 63.215 62.100 -0.813 0.000 1.136 267 T CB -0.638 67.590 68.868 -1.067 0.000 0.864 267 T HN 0.238 nan 8.240 nan 0.000 0.467 268 F N 1.957 121.792 119.950 -0.193 0.000 2.293 268 F HA 0.264 4.790 4.527 -0.002 0.000 0.300 268 F C 2.634 178.368 175.800 -0.110 0.000 1.086 268 F CA 0.282 58.204 58.000 -0.130 0.000 1.375 268 F CB -0.754 38.189 39.000 -0.096 0.000 1.045 268 F HN 0.181 nan 8.300 nan 0.000 0.516 269 R N 0.662 121.194 120.500 0.053 0.000 2.093 269 R HA -0.013 4.325 4.340 -0.002 0.000 0.224 269 R C 1.833 178.132 176.300 -0.001 0.000 1.101 269 R CA 1.163 57.265 56.100 0.004 0.000 0.979 269 R CB -0.957 29.355 30.300 0.019 0.000 0.877 269 R HN 0.137 nan 8.270 nan 0.000 0.441 270 V N 0.298 120.199 119.914 -0.021 0.000 2.358 270 V HA -0.161 3.957 4.120 -0.002 0.000 0.246 270 V C 1.849 177.933 176.094 -0.017 0.000 1.047 270 V CA 2.082 64.375 62.300 -0.012 0.000 1.035 270 V CB -0.533 31.227 31.823 -0.106 0.000 0.658 270 V HN 0.722 nan 8.190 nan 0.000 0.452 271 T N -1.422 113.114 114.554 -0.031 0.000 2.589 271 T HA 0.509 4.858 4.350 -0.002 0.000 0.178 271 T C 0.107 174.816 174.700 0.016 0.000 0.708 271 T CA 0.630 62.726 62.100 -0.006 0.000 1.734 271 T CB 0.758 69.619 68.868 -0.013 0.000 2.792 271 T HN 0.500 nan 8.240 nan 0.000 0.406 272 V N -2.378 117.564 119.914 0.046 0.000 3.147 272 V HA 0.700 4.818 4.120 -0.002 0.000 0.306 272 V C -3.325 172.806 176.094 0.062 0.000 1.209 272 V CA -3.053 59.266 62.300 0.032 0.000 1.023 272 V CB 1.226 33.043 31.823 -0.009 0.000 1.059 272 V HN 0.424 nan 8.190 nan 0.000 0.435 273 P HA 0.243 nan 4.420 nan 0.000 0.264 273 P C 1.119 178.238 177.300 -0.302 0.000 1.179 273 P CA 2.371 65.253 63.100 -0.364 0.000 0.763 273 P CB 0.567 32.082 31.700 -0.308 0.000 0.806 274 G N 2.120 110.627 108.800 -0.489 0.000 2.284 274 G HA2 -0.321 3.638 3.960 -0.002 0.000 0.261 274 G HA3 -0.321 3.638 3.960 -0.002 0.000 0.261 274 G C 0.850 175.752 174.900 0.004 0.000 0.997 274 G CA 0.432 45.415 45.100 -0.195 0.000 0.621 274 G HN 0.504 nan 8.290 nan 0.000 0.534 275 I N 0.256 120.876 120.570 0.084 0.000 3.136 275 I HA 0.360 4.528 4.170 -0.002 0.000 0.262 275 I C 2.374 178.578 176.117 0.146 0.000 1.132 275 I CA 0.912 62.259 61.300 0.079 0.000 1.450 275 I CB -0.510 37.500 38.000 0.017 0.000 1.315 275 I HN 0.763 nan 8.210 nan 0.000 0.460 276 G N 1.380 110.318 108.800 0.232 0.000 2.611 276 G HA2 -0.348 3.611 3.960 -0.002 0.000 0.301 276 G HA3 -0.348 3.611 3.960 -0.002 0.000 0.301 276 G C 0.900 175.746 174.900 -0.090 0.000 1.233 276 G CA 0.251 45.330 45.100 -0.034 0.000 0.993 276 G HN 0.515 nan 8.290 nan 0.000 0.553 277 G N -0.330 108.402 108.800 -0.114 0.000 3.141 277 G HA2 0.382 4.340 3.960 -0.002 0.000 0.218 277 G HA3 0.382 4.340 3.960 -0.002 0.000 0.218 277 G C 1.199 176.138 174.900 0.066 0.000 1.170 277 G CA 1.232 46.397 45.100 0.108 0.000 0.769 277 G HN 0.551 nan 8.290 nan 0.000 0.546 278 E N -0.108 120.103 120.200 0.019 0.000 2.268 278 E HA -0.020 4.329 4.350 -0.002 0.000 0.195 278 E C 0.631 177.229 176.600 -0.003 0.000 0.995 278 E CA 0.314 56.720 56.400 0.009 0.000 0.836 278 E CB -0.012 29.689 29.700 0.002 0.000 0.763 278 E HN 0.332 nan 8.360 nan 0.000 0.491 279 C N -0.219 119.074 119.300 -0.012 0.000 2.529 279 C HA 0.823 5.281 4.460 -0.002 0.000 0.329 279 C C 0.603 175.572 174.990 -0.034 0.000 1.194 279 C CA -0.265 58.748 59.018 -0.008 0.000 1.779 279 C CB 1.438 29.166 27.740 -0.021 0.000 2.322 279 C HN 0.429 nan 8.230 nan 0.000 0.500 280 G N 2.300 111.087 108.800 -0.021 0.000 2.372 280 G HA2 0.259 4.218 3.960 -0.002 0.000 0.207 280 G HA3 0.259 4.218 3.960 -0.002 0.000 0.207 280 G C -0.506 174.384 174.900 -0.017 0.000 1.473 280 G CA -0.068 44.979 45.100 -0.088 0.000 1.183 280 G HN 1.095 nan 8.290 nan 0.000 0.607 281 S N 0.507 116.176 115.700 -0.052 0.000 2.600 281 S HA 0.695 5.163 4.470 -0.002 0.000 0.265 281 S C 1.205 175.566 174.600 -0.399 0.000 1.325 281 S CA 0.584 58.670 58.200 -0.191 0.000 1.002 281 S CB 1.698 64.752 63.200 -0.243 0.000 0.921 281 S HN 1.765 nan 8.310 nan 0.000 0.554 282 T N -3.092 111.216 114.554 -0.410 0.000 3.231 282 T HA 0.335 4.684 4.350 -0.002 0.000 0.292 282 T C 0.037 174.657 174.700 -0.134 0.000 1.001 282 T CA -0.470 61.482 62.100 -0.247 0.000 0.920 282 T CB -1.048 67.821 68.868 0.002 0.000 1.140 282 T HN 0.693 nan 8.240 nan 0.000 0.525 283 F N 1.332 121.283 119.950 0.001 0.000 3.048 283 F HA -0.154 4.372 4.527 -0.002 0.000 0.287 283 F C 1.582 177.387 175.800 0.009 0.000 0.796 283 F CA 0.800 58.793 58.000 -0.010 0.000 1.111 283 F CB -2.325 36.645 39.000 -0.049 0.000 1.320 283 F HN 0.697 nan 8.300 nan 0.000 0.430 284 G N -0.954 107.912 108.800 0.111 0.000 2.143 284 G HA2 -0.061 3.897 3.960 -0.002 0.000 0.248 284 G HA3 -0.061 3.897 3.960 -0.002 0.000 0.248 284 G C 0.241 175.211 174.900 0.118 0.000 0.991 284 G CA 0.513 45.677 45.100 0.108 0.000 0.689 284 G HN 1.544 nan 8.290 nan 0.000 0.522 288 S N 1.400 117.109 115.700 0.014 0.000 2.370 288 S HA -0.116 4.352 4.470 -0.002 0.000 0.226 288 S C 1.893 176.553 174.600 0.099 0.000 1.033 288 S CA 1.378 59.602 58.200 0.040 0.000 1.011 288 S CB -0.404 62.819 63.200 0.039 0.000 0.852 288 S HN 0.354 nan 8.310 nan 0.000 0.457 289 L N -0.933 120.359 121.223 0.115 0.000 2.072 289 L HA -0.019 4.320 4.340 -0.002 0.000 0.205 289 L C 2.690 179.664 176.870 0.174 0.000 1.079 289 L CA 1.508 56.411 54.840 0.105 0.000 0.752 289 L CB -0.701 41.363 42.059 0.009 0.000 0.906 289 L HN 0.273 nan 8.230 nan 0.000 0.436 290 Y N 0.323 120.762 120.300 0.233 0.000 2.163 290 Y HA -0.263 4.285 4.550 -0.002 0.000 0.288 290 Y C 2.741 178.883 175.900 0.403 0.000 1.136 290 Y CA 1.682 60.011 58.100 0.382 0.000 1.147 290 Y CB -0.279 38.456 38.460 0.457 0.000 0.987 290 Y HN 0.193 nan 8.280 nan 0.000 0.509 291 E N -0.430 119.978 120.200 0.346 0.000 2.077 291 E HA -0.157 4.192 4.350 -0.002 0.000 0.193 291 E C 2.536 179.263 176.600 0.213 0.000 0.989 291 E CA 1.008 57.531 56.400 0.205 0.000 0.800 291 E CB -0.505 29.226 29.700 0.052 0.000 0.746 291 E HN 0.500 nan 8.360 nan 0.000 0.452 292 G N 1.595 110.505 108.800 0.184 0.000 2.476 292 G HA2 -0.307 3.652 3.960 -0.002 0.000 0.218 292 G HA3 -0.307 3.652 3.960 -0.002 0.000 0.218 292 G C 1.509 176.521 174.900 0.187 0.000 1.164 292 G CA 1.068 46.264 45.100 0.160 0.000 0.768 292 G HN 0.324 nan 8.290 nan 0.000 0.560 293 L N -0.463 120.921 121.223 0.268 0.000 2.046 293 L HA 0.221 4.560 4.340 -0.002 0.000 0.208 293 L C 1.535 178.528 176.870 0.205 0.000 1.077 293 L CA 0.606 55.606 54.840 0.267 0.000 0.747 293 L CB -0.655 41.609 42.059 0.341 0.000 0.896 293 L HN 0.174 nan 8.230 nan 0.000 0.432 297 P HA -0.168 nan 4.420 nan 0.000 0.216 297 P C 1.348 178.517 177.300 -0.217 0.000 1.153 297 P CA 1.915 64.687 63.100 -0.547 0.000 0.858 297 P CB -0.144 31.126 31.700 -0.717 0.000 0.789 298 H N -0.879 118.034 119.070 -0.261 0.000 2.299 298 H HA -0.072 4.482 4.556 -0.002 0.000 0.302 298 H C 1.697 176.970 175.328 -0.091 0.000 1.078 298 H CA 1.501 57.449 56.048 -0.166 0.000 1.323 298 H CB -0.689 28.969 29.762 -0.173 0.000 1.381 298 H HN -0.228 nan 8.280 nan 0.000 0.498 299 V N 0.062 120.002 119.914 0.044 0.000 2.407 299 V HA -0.271 3.848 4.120 -0.002 0.000 0.248 299 V C 2.374 178.467 176.094 -0.002 0.000 1.055 299 V CA 2.188 64.516 62.300 0.048 0.000 1.049 299 V CB -0.786 31.096 31.823 0.099 0.000 0.662 299 V HN 0.575 nan 8.190 nan 0.000 0.455 300 T N 0.410 114.971 114.554 0.011 0.000 2.684 300 T HA -0.139 4.209 4.350 -0.002 0.000 0.267 300 T C 1.838 176.508 174.700 -0.049 0.000 1.036 300 T CA 1.520 63.642 62.100 0.035 0.000 1.148 300 T CB -0.217 68.721 68.868 0.117 0.000 0.863 300 T HN 0.216 nan 8.240 nan 0.000 0.436 301 I N 1.241 121.734 120.570 -0.127 0.000 2.546 301 I HA -0.036 4.133 4.170 -0.002 0.000 0.255 301 I C 2.423 178.376 176.117 -0.273 0.000 1.163 301 I CA 1.004 62.178 61.300 -0.211 0.000 1.457 301 I CB -0.994 36.886 38.000 -0.199 0.000 1.092 301 I HN 0.242 nan 8.210 nan 0.000 0.434 302 E N 1.243 121.297 120.200 -0.244 0.000 2.085 302 E HA -0.179 4.170 4.350 -0.002 0.000 0.194 302 E C 2.329 178.907 176.600 -0.037 0.000 0.994 302 E CA 1.546 57.861 56.400 -0.141 0.000 0.801 302 E CB -0.193 29.474 29.700 -0.055 0.000 0.743 302 E HN 0.454 nan 8.360 nan 0.000 0.453 303 A N 0.993 123.801 122.820 -0.020 0.000 1.898 303 A HA -0.104 4.214 4.320 -0.002 0.000 0.216 303 A C 2.639 180.214 177.584 -0.015 0.000 1.181 303 A CA 1.286 53.340 52.037 0.030 0.000 0.620 303 A CB -0.622 18.416 19.000 0.062 0.000 0.819 303 A HN 0.128 nan 8.150 nan 0.000 0.442 304 V N 0.379 120.221 119.914 -0.120 0.000 2.332 304 V HA -0.307 3.811 4.120 -0.002 0.000 0.248 304 V C 2.440 178.384 176.094 -0.251 0.000 1.055 304 V CA 2.416 64.573 62.300 -0.238 0.000 1.038 304 V CB -0.735 30.814 31.823 -0.456 0.000 0.651 304 V HN 0.550 nan 8.190 nan 0.000 0.450 305 K N 0.240 120.430 120.400 -0.350 0.000 2.057 305 K HA -0.122 4.197 4.320 -0.002 0.000 0.207 305 K C 2.293 178.983 176.600 0.150 0.000 1.049 305 K CA 1.475 57.461 56.287 -0.502 0.000 0.931 305 K CB -0.704 31.062 32.500 -1.223 0.000 0.714 305 K HN 0.562 nan 8.250 nan 0.000 0.440 306 G N 1.336 110.321 108.800 0.309 0.000 2.446 306 G HA2 -0.298 3.660 3.960 -0.002 0.000 0.217 306 G HA3 -0.298 3.660 3.960 -0.002 0.000 0.217 306 G C 1.644 176.769 174.900 0.374 0.000 1.168 306 G CA 1.079 46.456 45.100 0.461 0.000 0.771 306 G HN 0.366 nan 8.290 nan 0.000 0.551 307 A N 0.054 122.999 122.820 0.208 0.000 1.883 307 A HA 0.031 4.350 4.320 -0.002 0.000 0.217 307 A C 2.632 180.339 177.584 0.206 0.000 1.186 307 A CA 2.013 54.146 52.037 0.160 0.000 0.624 307 A CB -0.751 18.288 19.000 0.065 0.000 0.822 307 A HN 0.283 nan 8.150 nan 0.000 0.444 308 V N -1.189 118.875 119.914 0.250 0.000 2.343 308 V HA -0.228 3.890 4.120 -0.002 0.000 0.247 308 V C 2.294 178.638 176.094 0.417 0.000 1.051 308 V CA 2.124 64.628 62.300 0.341 0.000 1.036 308 V CB -0.942 31.143 31.823 0.436 0.000 0.654 308 V HN 0.652 nan 8.190 nan 0.000 0.451 309 F N 0.448 120.649 119.950 0.419 0.000 2.102 309 F HA -0.243 4.283 4.527 -0.002 0.000 0.298 309 F C 2.556 178.508 175.800 0.254 0.000 1.105 309 F CA 1.730 59.961 58.000 0.385 0.000 1.239 309 F CB -0.896 38.510 39.000 0.677 0.000 0.991 309 F HN 0.223 nan 8.300 nan 0.000 0.474 310 C N 1.041 120.463 119.300 0.204 0.000 2.398 310 C HA -0.188 4.270 4.460 -0.002 0.000 0.276 310 C C 3.092 178.048 174.990 -0.056 0.000 1.222 310 C CA 1.773 60.808 59.018 0.029 0.000 1.746 310 C CB -1.856 25.988 27.740 0.172 0.000 2.039 310 C HN 0.663 nan 8.230 nan 0.000 0.470 311 A N 0.218 123.055 122.820 0.027 0.000 1.908 311 A HA -0.203 4.116 4.320 -0.002 0.000 0.218 311 A C 2.219 179.797 177.584 -0.011 0.000 1.181 311 A CA 2.294 54.348 52.037 0.028 0.000 0.627 311 A CB -0.702 18.362 19.000 0.107 0.000 0.818 311 A HN 0.650 nan 8.150 nan 0.000 0.445 312 R N -0.187 120.272 120.500 -0.069 0.000 2.057 312 R HA 0.153 4.492 4.340 -0.002 0.000 0.229 312 R C 1.149 177.299 176.300 -0.251 0.000 1.136 312 R CA 0.783 56.746 56.100 -0.229 0.000 0.952 312 R CB -0.791 29.269 30.300 -0.400 0.000 0.848 312 R HN 0.544 nan 8.270 nan 0.000 0.430 316 L N 1.477 122.679 121.223 -0.035 0.000 2.131 316 L HA 0.022 4.360 4.340 -0.002 0.000 0.210 316 L C 2.420 179.285 176.870 -0.008 0.000 1.092 316 L CA 1.457 56.273 54.840 -0.040 0.000 0.759 316 L CB -0.295 41.723 42.059 -0.068 0.000 0.903 316 L HN 0.260 nan 8.230 nan 0.000 0.435 317 A N -0.609 122.240 122.820 0.048 0.000 2.206 317 A HA 0.250 4.568 4.320 -0.002 0.000 0.211 317 A C 1.699 179.229 177.584 -0.089 0.000 1.158 317 A CA 0.913 52.996 52.037 0.076 0.000 0.761 317 A CB -0.292 18.869 19.000 0.269 0.000 0.801 317 A HN 0.537 nan 8.150 nan 0.000 0.473 318 G N -2.539 106.189 108.800 -0.120 0.000 2.168 318 G HA2 -0.163 3.796 3.960 -0.002 0.000 0.197 318 G HA3 -0.163 3.796 3.960 -0.002 0.000 0.197 318 G C -0.126 174.537 174.900 -0.396 0.000 0.997 318 G CA -0.146 44.786 45.100 -0.279 0.000 0.658 318 G HN 0.288 nan 8.290 nan 0.000 0.513 319 F N 1.316 121.212 119.950 -0.089 0.000 2.425 319 F HA 0.580 5.106 4.527 -0.002 0.000 0.331 319 F C 0.362 176.097 175.800 -0.107 0.000 1.085 319 F CA -1.017 56.898 58.000 -0.141 0.000 1.028 319 F CB 1.064 39.910 39.000 -0.257 0.000 1.177 319 F HN -0.159 nan 8.300 nan 0.000 0.487 320 D N 1.802 122.255 120.400 0.089 0.000 2.351 320 D HA 0.406 5.045 4.640 -0.002 0.000 0.251 320 D C -0.474 175.957 176.300 0.217 0.000 1.137 320 D CA 0.247 54.326 54.000 0.131 0.000 0.879 320 D CB 1.282 42.144 40.800 0.103 0.000 1.181 320 D HN 0.327 nan 8.370 nan 0.000 0.448 321 V N 0.289 120.339 119.914 0.226 0.000 2.962 321 V HA 0.771 4.890 4.120 -0.002 0.000 0.313 321 V C -0.944 175.116 176.094 -0.057 0.000 1.099 321 V CA -1.021 61.347 62.300 0.115 0.000 0.971 321 V CB 2.166 33.993 31.823 0.007 0.000 1.028 321 V HN 0.425 nan 8.190 nan 0.000 0.430 322 L N 3.644 124.675 121.223 -0.320 0.000 2.543 322 L HA 0.737 5.076 4.340 -0.002 0.000 0.265 322 L C -2.858 173.809 176.870 -0.338 0.000 0.945 322 L CA -1.478 53.036 54.840 -0.544 0.000 0.869 322 L CB 2.987 44.233 42.059 -1.355 0.000 1.294 322 L HN 0.577 nan 8.230 nan 0.000 0.405 323 P HA 0.204 nan 4.420 nan 0.000 0.275 323 P C -1.181 176.067 177.300 -0.086 0.000 1.266 323 P CA -0.444 62.560 63.100 -0.161 0.000 0.793 323 P CB 0.449 32.091 31.700 -0.096 0.000 1.074 324 K N 0.477 120.841 120.400 -0.060 0.000 2.138 324 K HA 0.054 4.373 4.320 -0.002 0.000 0.251 324 K C 1.402 178.024 176.600 0.037 0.000 1.015 324 K CA -0.021 56.274 56.287 0.013 0.000 0.917 324 K CB -0.400 32.098 32.500 -0.004 0.000 1.021 324 K HN 0.572 nan 8.250 nan 0.000 0.485 325 Y N 1.066 121.367 120.300 0.001 0.000 2.256 325 Y HA -0.219 4.329 4.550 -0.003 0.000 0.288 325 Y C 0.960 176.895 175.900 0.058 0.000 1.155 325 Y CA 1.798 59.923 58.100 0.042 0.000 1.203 325 Y CB -0.494 37.984 38.460 0.031 0.000 0.980 325 Y HN 0.599 nan 8.280 nan 0.000 0.530 326 N N -0.595 117.659 118.700 -0.743 0.000 2.235 326 N HA 0.019 4.758 4.740 -0.002 0.000 0.209 326 N C -1.128 174.187 175.510 -0.325 0.000 1.122 326 N CA 0.002 52.659 53.050 -0.655 0.000 0.845 326 N CB -0.426 37.497 38.487 -0.941 0.000 1.004 326 N HN 0.271 nan 8.380 nan 0.000 0.499 327 D N 1.644 121.928 120.400 -0.194 0.000 2.295 327 D HA 0.110 4.748 4.640 -0.002 0.000 0.248 327 D C 0.118 176.388 176.300 -0.049 0.000 1.154 327 D CA -0.048 53.881 54.000 -0.118 0.000 0.857 327 D CB 1.201 41.949 40.800 -0.088 0.000 1.117 327 D HN -0.065 nan 8.370 nan 0.000 0.468 328 K N 2.685 123.045 120.400 -0.066 0.000 2.448 328 K HA 0.119 4.437 4.320 -0.002 0.000 0.278 328 K C 0.647 177.329 176.600 0.136 0.000 1.009 328 K CA -0.342 55.966 56.287 0.035 0.000 0.995 328 K CB 0.729 33.176 32.500 -0.088 0.000 0.917 328 K HN 0.162 nan 8.250 nan 0.000 0.481 329 R N 0.826 121.494 120.500 0.281 0.000 2.528 329 R HA 0.189 4.528 4.340 -0.002 0.000 0.271 329 R C 1.099 177.485 176.300 0.143 0.000 1.056 329 R CA -0.334 55.855 56.100 0.150 0.000 1.117 329 R CB 0.610 30.939 30.300 0.048 0.000 1.085 329 R HN 0.636 nan 8.270 nan 0.000 0.530 330 T N -1.033 113.568 114.554 0.079 0.000 2.954 330 T HA 0.067 4.416 4.350 -0.002 0.000 0.252 330 T C -0.547 174.194 174.700 0.068 0.000 0.983 330 T CA 0.255 62.400 62.100 0.074 0.000 0.941 330 T CB 0.251 69.150 68.868 0.051 0.000 1.141 330 T HN 0.733 nan 8.240 nan 0.000 0.500 331 D N 0.013 120.444 120.400 0.052 0.000 2.732 331 D HA 0.273 4.912 4.640 -0.002 0.000 0.292 331 D C 0.598 176.919 176.300 0.035 0.000 1.135 331 D CA -0.834 53.208 54.000 0.070 0.000 1.071 331 D CB 0.127 40.976 40.800 0.081 0.000 1.457 331 D HN 0.234 nan 8.370 nan 0.000 0.547 332 I N -1.971 118.632 120.570 0.056 0.000 3.875 332 I HA 0.335 4.504 4.170 -0.002 0.000 0.329 332 I C -0.307 175.804 176.117 -0.009 0.000 1.295 332 I CA -0.354 60.966 61.300 0.033 0.000 1.129 332 I CB -0.080 37.982 38.000 0.103 0.000 1.008 332 I HN 0.082 nan 8.210 nan 0.000 0.413 333 I N 1.946 122.477 120.570 -0.065 0.000 2.472 333 I HA 0.382 4.551 4.170 -0.002 0.000 0.290 333 I C -0.071 176.048 176.117 0.003 0.000 1.016 333 I CA 0.073 61.335 61.300 -0.063 0.000 1.348 333 I CB 1.055 38.975 38.000 -0.133 0.000 1.417 333 I HN 0.242 nan 8.210 nan 0.000 0.521 334 Q N 4.235 124.061 119.800 0.044 0.000 2.321 334 Q HA 0.718 5.056 4.340 -0.002 0.000 0.270 334 Q C -1.275 174.729 176.000 0.007 0.000 1.032 334 Q CA -0.552 55.264 55.803 0.021 0.000 0.784 334 Q CB 2.051 30.814 28.738 0.041 0.000 1.264 334 Q HN 0.783 nan 8.270 nan 0.000 0.448 335 A N 4.570 127.348 122.820 -0.071 0.000 2.324 335 A HA 0.857 5.176 4.320 -0.002 0.000 0.330 335 A C -0.946 176.562 177.584 -0.127 0.000 1.165 335 A CA -0.598 51.337 52.037 -0.170 0.000 0.813 335 A CB 0.651 19.566 19.000 -0.142 0.000 1.197 335 A HN 0.752 nan 8.150 nan 0.000 0.484 336 I N 1.396 121.828 120.570 -0.230 0.000 2.499 336 I HA 0.326 4.494 4.170 -0.002 0.000 0.288 336 I C -0.077 175.738 176.117 -0.504 0.000 1.048 336 I CA -0.397 60.643 61.300 -0.432 0.000 1.062 336 I CB 2.172 39.583 38.000 -0.983 0.000 1.238 336 I HN 0.643 nan 8.210 nan 0.000 0.426 337 K N 5.271 125.450 120.400 -0.368 0.000 2.263 337 K HA 0.360 4.678 4.320 -0.002 0.000 0.282 337 K C -0.129 176.269 176.600 -0.337 0.000 1.089 337 K CA -0.271 55.761 56.287 -0.425 0.000 0.907 337 K CB 0.547 32.609 32.500 -0.730 0.000 1.148 337 K HN 0.484 nan 8.250 nan 0.000 0.470 338 F N 2.009 121.929 119.950 -0.050 0.000 2.569 338 F HA 0.036 4.562 4.527 -0.002 0.000 0.295 338 F C 0.978 176.846 175.800 0.114 0.000 1.115 338 F CA -0.059 57.984 58.000 0.072 0.000 1.450 338 F CB 0.083 39.080 39.000 -0.005 0.000 1.107 338 F HN 0.660 nan 8.300 nan 0.000 0.563 339 N N 0.972 119.814 118.700 0.236 0.000 2.708 339 N HA -0.254 4.485 4.740 -0.002 0.000 0.251 339 N C -0.810 174.866 175.510 0.276 0.000 1.123 339 N CA 1.587 54.758 53.050 0.203 0.000 0.739 339 N CB -1.291 37.235 38.487 0.066 0.000 1.113 339 N HN 0.492 nan 8.380 nan 0.000 0.561 340 D N -1.192 119.378 120.400 0.284 0.000 2.871 340 D HA 0.161 4.799 4.640 -0.002 0.000 0.209 340 D C 0.637 176.719 176.300 -0.363 0.000 1.292 340 D CA -0.492 53.498 54.000 -0.017 0.000 0.869 340 D CB 1.035 41.857 40.800 0.037 0.000 1.663 340 D HN 0.054 nan 8.370 nan 0.000 0.557 341 E N 2.996 122.645 120.200 -0.918 0.000 2.077 341 E HA -0.221 4.127 4.350 -0.002 0.000 0.193 341 E C 1.379 177.729 176.600 -0.416 0.000 0.989 341 E CA 0.878 56.689 56.400 -0.983 0.000 0.800 341 E CB 0.264 29.406 29.700 -0.930 0.000 0.746 341 E HN 0.375 nan 8.360 nan 0.000 0.452 342 K N 0.670 120.899 120.400 -0.285 0.000 2.097 342 K HA -0.161 4.158 4.320 -0.002 0.000 0.205 342 K C 2.019 178.525 176.600 -0.157 0.000 1.050 342 K CA 1.215 57.398 56.287 -0.173 0.000 0.938 342 K CB 0.063 32.496 32.500 -0.113 0.000 0.718 342 K HN 0.019 nan 8.250 nan 0.000 0.442 343 K N 0.666 120.986 120.400 -0.133 0.000 2.057 343 K HA -0.168 4.151 4.320 -0.002 0.000 0.207 343 K C 2.125 178.433 176.600 -0.486 0.000 1.049 343 K CA 1.138 57.347 56.287 -0.130 0.000 0.931 343 K CB -0.221 32.346 32.500 0.111 0.000 0.714 343 K HN 0.056 nan 8.250 nan 0.000 0.440 344 L N 1.652 122.519 121.223 -0.594 0.000 1.989 344 L HA -0.178 4.160 4.340 -0.002 0.000 0.211 344 L C 1.944 178.559 176.870 -0.424 0.000 1.071 344 L CA 1.663 56.016 54.840 -0.813 0.000 0.749 344 L CB -0.323 41.551 42.059 -0.309 0.000 0.890 344 L HN 0.144 nan 8.230 nan 0.000 0.431 345 I N -0.384 120.034 120.570 -0.253 0.000 2.179 345 I HA -0.275 3.894 4.170 -0.002 0.000 0.242 345 I C 2.032 178.072 176.117 -0.128 0.000 1.088 345 I CA 1.386 62.597 61.300 -0.149 0.000 1.357 345 I CB -0.561 37.368 38.000 -0.118 0.000 1.051 345 I HN 0.293 nan 8.210 nan 0.000 0.409 346 D N 0.516 120.837 120.400 -0.131 0.000 2.144 346 D HA -0.218 4.421 4.640 -0.002 0.000 0.199 346 D C 1.900 178.147 176.300 -0.089 0.000 0.984 346 D CA 1.243 55.190 54.000 -0.089 0.000 0.834 346 D CB -0.355 40.410 40.800 -0.057 0.000 0.955 346 D HN 0.259 nan 8.370 nan 0.000 0.465 347 F N 1.148 120.918 119.950 -0.300 0.000 2.075 347 F HA -0.114 4.411 4.527 -0.002 0.000 0.297 347 F C 2.195 177.890 175.800 -0.176 0.000 1.113 347 F CA 1.174 59.015 58.000 -0.266 0.000 1.218 347 F CB -0.209 38.504 39.000 -0.478 0.000 0.984 347 F HN -0.139 nan 8.300 nan 0.000 0.472 348 I N 0.163 120.708 120.570 -0.041 0.000 2.286 348 I HA -0.297 3.872 4.170 -0.002 0.000 0.248 348 I C 2.264 178.299 176.117 -0.135 0.000 1.115 348 I CA 1.335 62.596 61.300 -0.064 0.000 1.392 348 I CB -0.444 37.566 38.000 0.016 0.000 1.065 348 I HN 0.122 nan 8.210 nan 0.000 0.418 349 K N 0.640 120.967 120.400 -0.121 0.000 2.097 349 K HA -0.112 4.207 4.320 -0.002 0.000 0.206 349 K C 2.190 178.706 176.600 -0.140 0.000 1.049 349 K CA 1.362 57.584 56.287 -0.107 0.000 0.933 349 K CB -0.478 31.975 32.500 -0.078 0.000 0.717 349 K HN 0.431 nan 8.250 nan 0.000 0.442 350 G N 1.921 110.602 108.800 -0.199 0.000 2.440 350 G HA2 -0.238 3.721 3.960 -0.002 0.000 0.218 350 G HA3 -0.238 3.721 3.960 -0.002 0.000 0.218 350 G C 1.425 176.154 174.900 -0.284 0.000 1.154 350 G CA 0.653 45.609 45.100 -0.241 0.000 0.767 350 G HN 0.079 nan 8.290 nan 0.000 0.552 351 I N 0.740 121.093 120.570 -0.361 0.000 2.226 351 I HA -0.153 4.015 4.170 -0.002 0.000 0.245 351 I C 2.688 178.697 176.117 -0.180 0.000 1.100 351 I CA 1.392 62.512 61.300 -0.300 0.000 1.374 351 I CB -1.085 36.747 38.000 -0.280 0.000 1.057 351 I HN 0.257 nan 8.210 nan 0.000 0.413 352 Q N 1.296 121.010 119.800 -0.144 0.000 2.096 352 Q HA -0.197 4.141 4.340 -0.002 0.000 0.204 352 Q C 2.186 178.131 176.000 -0.093 0.000 0.982 352 Q CA 2.797 58.535 55.803 -0.108 0.000 0.850 352 Q CB -0.362 28.315 28.738 -0.101 0.000 0.901 352 Q HN 0.624 nan 8.270 nan 0.000 0.422 353 T N -2.884 111.618 114.554 -0.086 0.000 3.035 353 T HA 0.081 4.429 4.350 -0.002 0.000 0.268 353 T C 1.532 176.211 174.700 -0.034 0.000 1.109 353 T CA 0.806 62.889 62.100 -0.029 0.000 1.119 353 T CB -0.266 68.606 68.868 0.006 0.000 0.900 353 T HN 0.292 nan 8.240 nan 0.000 0.503 354 A N 0.901 123.651 122.820 -0.116 0.000 2.251 354 A HA 0.468 4.787 4.320 -0.002 0.000 0.209 354 A C 1.277 178.891 177.584 0.050 0.000 1.187 354 A CA -0.345 51.608 52.037 -0.141 0.000 0.823 354 A CB -0.177 18.681 19.000 -0.237 0.000 0.846 354 A HN 0.467 nan 8.150 nan 0.000 0.486 355 S N 0.936 116.653 115.700 0.029 0.000 2.586 355 S HA 0.368 4.836 4.470 -0.002 0.000 0.274 355 S C -1.473 173.114 174.600 -0.022 0.000 1.281 355 S CA -0.939 57.298 58.200 0.063 0.000 1.035 355 S CB 1.185 64.367 63.200 -0.031 0.000 0.962 355 S HN 0.325 nan 8.310 nan 0.000 0.512 356 P HA 0.033 nan 4.420 nan 0.000 0.222 356 P C -0.158 177.027 177.300 -0.193 0.000 1.153 356 P CA 0.698 63.702 63.100 -0.159 0.000 0.798 356 P CB 0.108 31.676 31.700 -0.219 0.000 0.796 357 V N 1.818 121.550 119.914 -0.302 0.000 2.459 357 V HA 0.249 4.368 4.120 -0.002 0.000 0.295 357 V C 0.298 176.250 176.094 -0.236 0.000 1.029 357 V CA -0.459 61.680 62.300 -0.268 0.000 0.874 357 V CB 0.988 32.568 31.823 -0.406 0.000 0.985 357 V HN 0.042 nan 8.190 nan 0.000 0.438 358 D N 2.707 122.953 120.400 -0.257 0.000 2.837 358 D HA -0.187 4.452 4.640 -0.002 0.000 0.230 358 D C 1.739 177.687 176.300 -0.586 0.000 1.152 358 D CA 1.281 54.912 54.000 -0.614 0.000 0.736 358 D CB -0.787 39.745 40.800 -0.445 0.000 1.084 358 D HN 0.889 nan 8.370 nan 0.000 0.429 359 S N -0.553 114.971 115.700 -0.292 0.000 2.419 359 S HA -0.199 4.270 4.470 -0.002 0.000 0.233 359 S C 1.716 176.259 174.600 -0.094 0.000 1.016 359 S CA 1.119 59.248 58.200 -0.120 0.000 0.974 359 S CB -0.675 62.547 63.200 0.036 0.000 0.786 359 S HN 0.493 nan 8.310 nan 0.000 0.492 360 F N 1.190 121.135 119.950 -0.008 0.000 2.789 360 F HA 0.525 5.050 4.527 -0.002 0.000 0.300 360 F C 0.356 176.150 175.800 -0.009 0.000 1.132 360 F CA -0.954 57.043 58.000 -0.005 0.000 1.404 360 F CB -0.711 38.285 39.000 -0.006 0.000 1.114 360 F HN -0.097 nan 8.300 nan 0.000 0.584 361 V N 2.412 122.014 119.914 -0.520 0.000 2.555 361 V HA 0.365 4.483 4.120 -0.002 0.000 0.286 361 V C 0.633 176.657 176.094 -0.117 0.000 1.044 361 V CA 0.067 62.190 62.300 -0.296 0.000 1.026 361 V CB 0.185 31.759 31.823 -0.416 0.000 0.981 361 V HN 0.534 nan 8.190 nan 0.000 0.480 362 Q N 3.314 123.093 119.800 -0.035 0.000 2.373 362 Q HA 0.474 4.813 4.340 -0.002 0.000 0.255 362 Q C -0.073 175.905 176.000 -0.037 0.000 0.980 362 Q CA 0.189 55.979 55.803 -0.021 0.000 0.882 362 Q CB 1.027 29.768 28.738 0.005 0.000 1.249 362 Q HN 1.291 nan 8.270 nan 0.000 0.438 375 V N 4.076 124.009 119.914 0.032 0.000 2.443 375 V HA 0.587 4.705 4.120 -0.002 0.000 0.293 375 V C 0.246 176.360 176.094 0.033 0.000 1.021 375 V CA -0.746 61.572 62.300 0.029 0.000 0.848 375 V CB 1.141 33.005 31.823 0.068 0.000 0.998 375 V HN 0.899 nan 8.190 nan 0.000 0.424 379 A N 1.573 124.376 122.820 -0.028 0.000 3.339 379 A HA 0.603 4.922 4.320 -0.002 0.000 0.219 379 A C 0.514 178.063 177.584 -0.057 0.000 0.974 379 A CA 0.434 52.460 52.037 -0.018 0.000 1.050 379 A CB -0.263 18.737 19.000 0.001 0.000 1.271 379 A HN 2.139 nan 8.150 nan 0.000 0.565 380 G N 1.603 110.354 108.800 -0.081 0.000 2.977 380 G HA2 0.466 4.424 3.960 -0.002 0.000 0.306 380 G HA3 0.466 4.424 3.960 -0.002 0.000 0.306 380 G C 0.198 174.994 174.900 -0.173 0.000 0.885 380 G CA 0.518 45.533 45.100 -0.141 0.000 1.649 380 G HN 0.733 nan 8.290 nan 0.000 0.514 381 T N -1.854 112.599 114.554 -0.168 0.000 2.930 381 T HA 0.522 4.871 4.350 -0.002 0.000 0.290 381 T C 0.803 175.367 174.700 -0.226 0.000 1.052 381 T CA -0.783 61.216 62.100 -0.169 0.000 1.017 381 T CB 1.384 70.251 68.868 -0.002 0.000 1.137 381 T HN 0.001 nan 8.240 nan 0.000 0.511 382 F N 0.665 120.630 119.950 0.025 0.000 2.186 382 F HA 0.193 4.719 4.527 -0.003 0.000 0.299 382 F C 1.237 177.050 175.800 0.022 0.000 1.090 382 F CA 0.447 58.459 58.000 0.020 0.000 1.307 382 F CB -0.005 39.006 39.000 0.019 0.000 1.019 382 F HN 0.272 nan 8.300 nan 0.000 0.489 383 V N 1.023 121.057 119.914 0.200 0.000 2.398 383 V HA 0.176 4.294 4.120 -0.002 0.000 0.286 383 V C -0.003 176.138 176.094 0.078 0.000 1.026 383 V CA -1.151 61.222 62.300 0.122 0.000 0.868 383 V CB 1.387 33.282 31.823 0.121 0.000 0.982 383 V HN 0.058 nan 8.190 nan 0.000 0.443 384 Q N 3.103 122.935 119.800 0.053 0.000 2.262 384 Q HA 0.340 4.679 4.340 -0.002 0.000 0.272 384 Q C 1.142 177.166 176.000 0.040 0.000 1.076 384 Q CA 1.006 56.830 55.803 0.035 0.000 0.905 384 Q CB 0.427 29.180 28.738 0.023 0.000 1.182 384 Q HN 1.190 nan 8.270 nan 0.000 0.390 385 G N 2.715 111.540 108.800 0.042 0.000 2.179 385 G HA2 -0.314 3.644 3.960 -0.002 0.000 0.260 385 G HA3 -0.314 3.644 3.960 -0.002 0.000 0.260 385 G C 0.138 175.077 174.900 0.066 0.000 0.977 385 G CA 0.008 45.139 45.100 0.052 0.000 0.641 385 G HN 0.932 nan 8.290 nan 0.000 0.533 386 A N 0.784 123.649 122.820 0.076 0.000 2.484 386 A HA 0.628 4.947 4.320 -0.002 0.000 0.268 386 A C 1.460 179.112 177.584 0.113 0.000 1.114 386 A CA 1.188 53.280 52.037 0.091 0.000 0.780 386 A CB 0.206 19.271 19.000 0.109 0.000 1.061 386 A HN 1.601 nan 8.150 nan 0.000 0.505 387 S N 2.339 118.114 115.700 0.126 0.000 2.556 387 S HA -0.003 4.466 4.470 -0.002 0.000 0.216 387 S C 1.253 175.981 174.600 0.214 0.000 0.970 387 S CA 0.377 58.694 58.200 0.194 0.000 0.912 387 S CB -0.256 63.122 63.200 0.298 0.000 0.790 387 S HN 0.685 nan 8.310 nan 0.000 0.504 388 I N 2.285 122.956 120.570 0.169 0.000 2.830 388 I HA 0.137 4.305 4.170 -0.002 0.000 0.263 388 I C 0.559 176.771 176.117 0.159 0.000 1.230 388 I CA 0.136 61.535 61.300 0.165 0.000 1.480 388 I CB -0.365 37.720 38.000 0.142 0.000 1.095 388 I HN 0.273 nan 8.210 nan 0.000 0.455 389 E N 0.392 120.689 120.200 0.161 0.000 2.349 389 E HA 0.170 4.518 4.350 -0.002 0.000 0.265 389 E C -0.513 176.173 176.600 0.144 0.000 1.064 389 E CA -1.047 55.459 56.400 0.177 0.000 0.886 389 E CB 1.123 30.933 29.700 0.184 0.000 1.036 389 E HN 0.045 nan 8.360 nan 0.000 0.413 390 L N 2.683 123.989 121.223 0.138 0.000 2.584 390 L HA -0.016 4.323 4.340 -0.002 0.000 0.272 390 L C -0.527 176.365 176.870 0.037 0.000 1.195 390 L CA 1.003 55.861 54.840 0.030 0.000 0.920 390 L CB -0.290 41.652 42.059 -0.194 0.000 1.173 390 L HN 0.601 nan 8.230 nan 0.000 0.489 391 S N 3.173 118.902 115.700 0.048 0.000 2.615 391 S HA 0.989 5.458 4.470 -0.002 0.000 0.269 391 S C -0.982 173.672 174.600 0.090 0.000 1.161 391 S CA -0.435 57.802 58.200 0.060 0.000 0.817 391 S CB 1.406 64.661 63.200 0.092 0.000 1.131 391 S HN 1.212 nan 8.310 nan 0.000 0.467 392 A N 0.503 123.386 122.820 0.105 0.000 2.604 392 A HA 0.869 5.188 4.320 -0.002 0.000 0.295 392 A C -1.946 175.741 177.584 0.172 0.000 1.067 392 A CA -0.483 51.654 52.037 0.167 0.000 0.683 392 A CB 1.287 20.392 19.000 0.176 0.000 1.281 392 A HN 1.294 nan 8.150 nan 0.000 0.407 393 D N -0.876 119.669 120.400 0.241 0.000 2.615 393 D HA 0.803 5.442 4.640 -0.002 0.000 0.267 393 D C -0.698 175.747 176.300 0.240 0.000 1.236 393 D CA -0.065 54.065 54.000 0.217 0.000 0.839 393 D CB 1.807 42.748 40.800 0.235 0.000 1.380 393 D HN 1.663 nan 8.370 nan 0.000 0.433 394 A N 0.316 123.184 122.820 0.079 0.000 2.547 394 A HA 0.631 4.950 4.320 -0.002 0.000 0.298 394 A C -3.060 174.430 177.584 -0.156 0.000 1.062 394 A CA -1.231 50.789 52.037 -0.028 0.000 0.748 394 A CB 1.459 20.511 19.000 0.086 0.000 1.288 394 A HN 0.454 nan 8.150 nan 0.000 0.396 395 P HA 0.323 nan 4.420 nan 0.000 0.275 395 P C -0.328 176.957 177.300 -0.025 0.000 1.227 395 P CA -0.107 62.891 63.100 -0.169 0.000 0.781 395 P CB 0.612 32.183 31.700 -0.216 0.000 0.906 396 I N 4.290 124.883 120.570 0.038 0.000 2.243 396 I HA 0.211 4.379 4.170 -0.002 0.000 0.297 396 I C 1.210 177.415 176.117 0.147 0.000 1.161 396 I CA 0.246 61.631 61.300 0.143 0.000 1.298 396 I CB -1.453 36.615 38.000 0.112 0.000 1.475 396 I HN 0.495 nan 8.210 nan 0.000 0.561 397 R N 3.409 123.938 120.500 0.048 0.000 2.663 397 R HA 0.441 4.780 4.340 -0.002 0.000 0.267 397 R C -0.888 174.973 176.300 -0.732 0.000 1.038 397 R CA -0.899 55.093 56.100 -0.181 0.000 0.886 397 R CB 1.675 31.916 30.300 -0.099 0.000 1.249 397 R HN 0.134 nan 8.270 nan 0.000 0.463 398 E N 2.261 121.970 120.200 -0.818 0.000 2.442 398 E HA 0.046 4.395 4.350 -0.002 0.000 0.262 398 E C -1.605 174.694 176.600 -0.502 0.000 1.004 398 E CA -1.075 54.784 56.400 -0.900 0.000 0.928 398 E CB 0.792 30.242 29.700 -0.416 0.000 0.937 398 E HN 0.418 nan 8.360 nan 0.000 0.446 399 P HA 0.099 nan 4.420 nan 0.000 0.243 399 P C -1.027 176.126 177.300 -0.244 0.000 1.672 399 P CA -0.438 62.434 63.100 -0.380 0.000 1.000 399 P CB -0.241 31.292 31.700 -0.278 0.000 1.562 400 Y N -1.824 118.459 120.300 -0.029 0.000 3.018 400 Y HA -0.208 4.340 4.550 -0.003 0.000 0.181 400 Y C 0.458 176.395 175.900 0.063 0.000 1.542 400 Y CA -0.295 57.816 58.100 0.019 0.000 0.975 400 Y CB -2.765 35.719 38.460 0.040 0.000 1.379 400 Y HN 0.159 nan 8.280 nan 0.000 0.423 401 I N 0.842 121.442 120.570 0.049 0.000 2.428 401 I HA 0.549 4.717 4.170 -0.002 0.000 0.289 401 I C 1.181 177.266 176.117 -0.053 0.000 1.019 401 I CA 0.157 61.427 61.300 -0.051 0.000 1.351 401 I CB 1.311 39.240 38.000 -0.118 0.000 1.412 401 I HN 0.510 nan 8.210 nan 0.000 0.513 402 G N 4.898 113.661 108.800 -0.061 0.000 2.453 402 G HA2 0.636 4.595 3.960 -0.002 0.000 0.323 402 G HA3 0.636 4.595 3.960 -0.002 0.000 0.323 402 G C -1.683 173.013 174.900 -0.340 0.000 1.198 402 G CA -0.335 44.761 45.100 -0.006 0.000 0.959 402 G HN 0.407 nan 8.290 nan 0.000 0.482 403 Y N 0.265 120.665 120.300 0.167 0.000 2.331 403 Y HA 0.532 5.081 4.550 -0.002 0.000 0.334 403 Y C -0.061 175.933 175.900 0.157 0.000 0.960 403 Y CA -0.766 57.422 58.100 0.146 0.000 1.130 403 Y CB 2.315 40.879 38.460 0.173 0.000 1.164 403 Y HN 0.506 nan 8.280 nan 0.000 0.458 404 L N 5.423 126.791 121.223 0.242 0.000 2.334 404 L HA 0.672 5.010 4.340 -0.002 0.000 0.276 404 L C -1.103 175.855 176.870 0.148 0.000 1.014 404 L CA -0.329 54.640 54.840 0.216 0.000 0.815 404 L CB 1.356 43.559 42.059 0.240 0.000 1.268 404 L HN 0.710 nan 8.230 nan 0.000 0.428 405 Q N 4.008 123.883 119.800 0.125 0.000 2.426 405 Q HA 0.701 5.039 4.340 -0.002 0.000 0.278 405 Q C -0.491 175.576 176.000 0.111 0.000 1.007 405 Q CA -0.265 55.596 55.803 0.096 0.000 0.850 405 Q CB 1.528 30.296 28.738 0.049 0.000 1.427 405 Q HN 1.170 nan 8.270 nan 0.000 0.391 406 G N -0.393 108.476 108.800 0.114 0.000 2.655 406 G HA2 0.407 4.365 3.960 -0.002 0.000 0.680 406 G HA3 0.407 4.365 3.960 -0.002 0.000 0.680 406 G C -0.151 174.805 174.900 0.094 0.000 1.302 406 G CA -0.029 45.143 45.100 0.121 0.000 0.872 406 G HN 2.063 nan 8.290 nan 0.000 0.540 407 G N -1.781 107.088 108.800 0.115 0.000 1.956 407 G HA2 0.465 4.423 3.960 -0.002 0.000 0.189 407 G HA3 0.465 4.423 3.960 -0.002 0.000 0.189 407 G C 0.621 175.614 174.900 0.156 0.000 1.568 407 G CA 0.277 45.448 45.100 0.119 0.000 1.002 407 G HN 1.318 nan 8.290 nan 0.000 0.653 408 L N 0.432 121.781 121.223 0.211 0.000 2.131 408 L HA 0.068 4.407 4.340 -0.002 0.000 0.210 408 L C 1.864 178.825 176.870 0.153 0.000 1.092 408 L CA 2.011 56.955 54.840 0.174 0.000 0.759 408 L CB -0.232 41.937 42.059 0.183 0.000 0.903 408 L HN 0.767 nan 8.230 nan 0.000 0.435 409 T N -5.907 108.749 114.554 0.169 0.000 2.906 409 T HA 0.223 4.571 4.350 -0.002 0.000 0.295 409 T C 0.251 175.045 174.700 0.157 0.000 1.061 409 T CA -0.727 61.466 62.100 0.155 0.000 1.000 409 T CB 1.677 70.628 68.868 0.138 0.000 1.103 409 T HN -0.001 nan 8.240 nan 0.000 0.486 410 F N 1.592 121.547 119.950 0.009 0.000 2.171 410 F HA 0.004 4.530 4.527 -0.002 0.000 0.300 410 F C 1.728 177.526 175.800 -0.004 0.000 1.090 410 F CA 1.553 59.542 58.000 -0.019 0.000 1.293 410 F CB -0.470 38.493 39.000 -0.061 0.000 1.013 410 F HN 0.651 nan 8.300 nan 0.000 0.486 411 D N -0.743 119.569 120.400 -0.146 0.000 2.133 411 D HA -0.264 4.374 4.640 -0.002 0.000 0.195 411 D C 2.223 178.417 176.300 -0.177 0.000 0.997 411 D CA 1.761 55.621 54.000 -0.233 0.000 0.840 411 D CB -0.691 40.084 40.800 -0.042 0.000 0.947 411 D HN 0.547 nan 8.370 nan 0.000 0.452 412 H N 0.304 119.285 119.070 -0.147 0.000 2.326 412 H HA -0.034 4.521 4.556 -0.002 0.000 0.301 412 H C 1.991 177.236 175.328 -0.138 0.000 1.081 412 H CA 1.318 57.300 56.048 -0.110 0.000 1.334 412 H CB 0.283 30.029 29.762 -0.026 0.000 1.385 412 H HN 0.067 nan 8.280 nan 0.000 0.504 413 A N 1.669 124.354 122.820 -0.225 0.000 1.883 413 A HA -0.229 4.089 4.320 -0.002 0.000 0.217 413 A C 2.397 179.850 177.584 -0.219 0.000 1.186 413 A CA 1.957 53.860 52.037 -0.223 0.000 0.624 413 A CB -0.666 18.318 19.000 -0.027 0.000 0.822 413 A HN 0.558 nan 8.150 nan 0.000 0.444 414 K N -0.183 119.959 120.400 -0.431 0.000 2.009 414 K HA -0.143 4.176 4.320 -0.002 0.000 0.210 414 K C 1.904 178.334 176.600 -0.284 0.000 1.049 414 K CA 1.822 57.808 56.287 -0.502 0.000 0.929 414 K CB -0.433 31.384 32.500 -1.139 0.000 0.714 414 K HN 0.441 nan 8.250 nan 0.000 0.440 415 L N 0.517 121.552 121.223 -0.313 0.000 2.046 415 L HA -0.102 4.237 4.340 -0.002 0.000 0.208 415 L C 2.715 179.431 176.870 -0.256 0.000 1.077 415 L CA 1.386 56.070 54.840 -0.260 0.000 0.747 415 L CB -0.811 41.130 42.059 -0.196 0.000 0.896 415 L HN 0.522 nan 8.230 nan 0.000 0.432 416 G N -0.448 108.190 108.800 -0.271 0.000 2.418 416 G HA2 -0.196 3.763 3.960 -0.002 0.000 0.217 416 G HA3 -0.196 3.763 3.960 -0.002 0.000 0.217 416 G C 1.596 176.360 174.900 -0.226 0.000 1.158 416 G CA 0.884 45.809 45.100 -0.292 0.000 0.771 416 G HN 0.189 nan 8.290 nan 0.000 0.545 417 V N 1.011 120.868 119.914 -0.094 0.000 2.343 417 V HA -0.125 3.994 4.120 -0.002 0.000 0.247 417 V C 2.916 179.030 176.094 0.033 0.000 1.051 417 V CA 1.400 63.724 62.300 0.040 0.000 1.036 417 V CB -0.387 31.581 31.823 0.242 0.000 0.654 417 V HN 0.351 nan 8.190 nan 0.000 0.451 418 L N -0.810 120.417 121.223 0.006 0.000 2.046 418 L HA -0.179 4.160 4.340 -0.002 0.000 0.208 418 L C 2.369 179.207 176.870 -0.053 0.000 1.077 418 L CA 1.673 56.508 54.840 -0.008 0.000 0.747 418 L CB -0.533 41.477 42.059 -0.083 0.000 0.896 418 L HN 0.264 nan 8.230 nan 0.000 0.432 419 I N 0.010 120.492 120.570 -0.147 0.000 2.179 419 I HA -0.281 3.888 4.170 -0.002 0.000 0.242 419 I C 2.810 178.844 176.117 -0.138 0.000 1.088 419 I CA 1.311 62.510 61.300 -0.169 0.000 1.357 419 I CB -0.397 37.400 38.000 -0.339 0.000 1.051 419 I HN 0.192 nan 8.210 nan 0.000 0.409 420 A N 0.403 123.089 122.820 -0.224 0.000 1.898 420 A HA -0.187 4.131 4.320 -0.002 0.000 0.216 420 A C 2.215 179.771 177.584 -0.047 0.000 1.181 420 A CA 1.327 53.181 52.037 -0.305 0.000 0.620 420 A CB -0.772 17.689 19.000 -0.899 0.000 0.819 420 A HN 0.376 nan 8.150 nan 0.000 0.442 421 L N 0.061 121.328 121.223 0.072 0.000 2.083 421 L HA -0.062 4.277 4.340 -0.002 0.000 0.209 421 L C 2.318 179.270 176.870 0.136 0.000 1.083 421 L CA 2.366 57.317 54.840 0.185 0.000 0.752 421 L CB -0.645 41.525 42.059 0.185 0.000 0.899 421 L HN 0.264 nan 8.230 nan 0.000 0.433 422 S N -0.504 115.243 115.700 0.079 0.000 2.442 422 S HA -0.123 4.346 4.470 -0.002 0.000 0.236 422 S C 1.699 176.340 174.600 0.069 0.000 1.007 422 S CA 0.893 59.136 58.200 0.072 0.000 0.965 422 S CB -0.279 62.953 63.200 0.053 0.000 0.773 422 S HN 0.505 nan 8.310 nan 0.000 0.504 423 K N 0.606 121.041 120.400 0.058 0.000 2.432 423 K HA 0.161 4.479 4.320 -0.002 0.000 0.196 423 K C 1.286 177.935 176.600 0.081 0.000 1.038 423 K CA 0.558 56.875 56.287 0.050 0.000 0.986 423 K CB -0.002 32.507 32.500 0.014 0.000 0.782 423 K HN 0.387 nan 8.250 nan 0.000 0.485 424 L N 0.232 121.535 121.223 0.133 0.000 2.577 424 L HA 0.281 4.619 4.340 -0.002 0.000 0.225 424 L C 1.192 178.174 176.870 0.186 0.000 1.053 424 L CA 0.064 55.018 54.840 0.190 0.000 0.866 424 L CB 0.162 42.408 42.059 0.312 0.000 1.132 424 L HN 0.074 nan 8.230 nan 0.000 0.486 425 I N 0.000 120.670 120.570 0.167 0.000 2.984 425 I HA 0.000 4.169 4.170 -0.002 0.000 0.288 425 I CA 0.000 61.377 61.300 0.128 0.000 1.566 425 I CB 0.000 38.085 38.000 0.142 0.000 1.214 425 I HN 0.000 nan 8.210 nan 0.000 0.494