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 1nfb_1_B DATA FIRST_RESID 10 DATA SEQUENCE TSYVPDDGLT AQQLFNCGDG LTYNDFLILP GYIDFTADQV DLTSALTKKI DATA SEQUENCE TLKTPLVSSP MDTVTEAGMA IAMALTGGIG FIHHNCTPEF QANEVRKVKK DATA SEQUENCE YEQGFITDPV VLSPXXXXXX XXXXXXXXXX XGIPITDTGR MGSXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXAP AGITLKEANE ILQRSKKGKL DATA SEQUENCE PIVNEDDEXV AIIAXXXXXX NRDYPLASKD AKKQLLCGAA IGTHEDDKYR DATA SEQUENCE LDLLAQAGVD VVVLDSSQGN SIFQINMIKY IKDKYPNLQV IGGNVVTAAQ DATA SEQUENCE AKNLIDAGVD ALRVGMGSGS ICITQEVLAC GRPQATAVYK VSEYARRFGV DATA SEQUENCE PVIADGGIQN VGHIAKALAL GASTVMMGSL LAATTEAPGE YFFSDGIRLK DATA SEQUENCE KYRGMXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXD KGSIHKFVPY DATA SEQUENCE LIAGIQHSCQ DIGAKSLTQV RAMMYSGELK FEKRTSSAQ 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 10 T HA 0.000 nan 4.350 nan 0.000 0.228 10 T C 0.000 174.747 174.700 0.079 0.000 1.109 10 T CA 0.000 62.134 62.100 0.057 0.000 1.349 10 T CB 0.000 68.914 68.868 0.077 0.000 0.612 11 S N 0.546 116.287 115.700 0.069 0.000 3.682 11 S HA -0.258 4.212 4.470 0.000 0.000 0.354 11 S C 0.312 174.981 174.600 0.114 0.000 1.034 11 S CA 1.590 59.826 58.200 0.059 0.000 1.084 11 S CB -2.231 60.993 63.200 0.039 0.000 0.903 11 S HN 0.802 nan 8.310 nan 0.000 0.470 12 Y N 1.965 122.259 120.300 -0.010 0.000 2.583 12 Y HA 0.461 5.011 4.550 0.000 0.000 0.270 12 Y C 1.235 177.130 175.900 -0.008 0.000 1.113 12 Y CA 1.652 59.746 58.100 -0.009 0.000 1.307 12 Y CB 0.029 38.485 38.460 -0.006 0.000 1.369 12 Y HN 1.814 nan 8.280 nan 0.000 0.506 13 V N 0.125 119.805 119.914 -0.390 0.000 3.548 13 V HA -0.185 3.935 4.120 0.000 0.000 0.496 13 V C -2.446 173.117 176.094 -0.885 0.000 0.682 13 V CA -0.880 61.145 62.300 -0.459 0.000 2.033 13 V CB -1.683 29.981 31.823 -0.265 0.000 2.463 13 V HN 0.403 nan 8.190 nan 0.000 0.506 14 P HA 0.195 nan 4.420 nan 0.000 0.237 14 P C -0.055 177.108 177.300 -0.229 0.000 1.312 14 P CA 1.330 64.268 63.100 -0.269 0.000 0.731 14 P CB 0.132 31.815 31.700 -0.028 0.000 0.990 15 D N -2.444 117.910 120.400 -0.077 0.000 2.859 15 D HA 0.326 4.966 4.640 0.000 0.000 0.223 15 D C -1.467 174.822 176.300 -0.019 0.000 1.218 15 D CA -0.553 53.421 54.000 -0.043 0.000 0.850 15 D CB 1.061 41.863 40.800 0.004 0.000 1.656 15 D HN -0.004 nan 8.370 nan 0.000 0.484 16 D N 0.976 121.367 120.400 -0.015 0.000 2.585 16 D HA 0.596 5.236 4.640 0.000 0.000 0.254 16 D C 0.541 176.851 176.300 0.017 0.000 1.067 16 D CA 0.261 54.260 54.000 -0.001 0.000 1.090 16 D CB 1.670 42.464 40.800 -0.010 0.000 1.408 16 D HN 0.751 nan 8.370 nan 0.000 0.554 17 G N -0.271 108.546 108.800 0.029 0.000 2.909 17 G HA2 -0.158 3.802 3.960 0.000 0.000 0.385 17 G HA3 -0.158 3.802 3.960 0.000 0.000 0.385 17 G C -0.712 174.230 174.900 0.069 0.000 1.436 17 G CA -0.387 44.748 45.100 0.059 0.000 0.949 17 G HN 0.303 nan 8.290 nan 0.000 0.556 18 L N -0.337 120.952 121.223 0.110 0.000 2.333 18 L HA 0.592 4.933 4.340 0.000 0.000 0.269 18 L C 1.104 178.081 176.870 0.178 0.000 1.010 18 L CA -0.586 54.303 54.840 0.082 0.000 0.818 18 L CB 0.994 43.051 42.059 -0.003 0.000 1.306 18 L HN 0.713 nan 8.230 nan 0.000 0.430 19 T N 0.950 115.574 114.554 0.116 0.000 2.899 19 T HA 0.274 4.624 4.350 0.000 0.000 0.295 19 T C 1.436 176.176 174.700 0.067 0.000 1.033 19 T CA 0.267 62.462 62.100 0.158 0.000 1.084 19 T CB 1.392 70.318 68.868 0.096 0.000 0.979 19 T HN 0.732 nan 8.240 nan 0.000 0.532 20 A N 1.817 124.684 122.820 0.078 0.000 1.948 20 A HA -0.170 4.150 4.320 0.000 0.000 0.220 20 A C 2.259 179.633 177.584 -0.349 0.000 1.177 20 A CA 1.513 53.375 52.037 -0.292 0.000 0.636 20 A CB -0.612 18.243 19.000 -0.242 0.000 0.815 20 A HN 0.824 nan 8.150 nan 0.000 0.449 21 Q N -0.082 119.620 119.800 -0.163 0.000 1.941 21 Q HA -0.250 4.090 4.340 0.000 0.000 0.201 21 Q C 2.357 178.258 176.000 -0.165 0.000 0.982 21 Q CA 2.077 57.808 55.803 -0.121 0.000 0.839 21 Q CB -0.476 28.317 28.738 0.091 0.000 0.904 21 Q HN 0.927 nan 8.270 nan 0.000 0.427 22 Q N 0.138 119.878 119.800 -0.100 0.000 2.528 22 Q HA -0.174 4.166 4.340 0.000 0.000 0.217 22 Q C 1.581 177.454 176.000 -0.212 0.000 0.988 22 Q CA 1.299 57.035 55.803 -0.112 0.000 0.900 22 Q CB -0.158 28.543 28.738 -0.061 0.000 0.947 22 Q HN 0.322 nan 8.270 nan 0.000 0.502 23 L N -1.991 119.020 121.223 -0.353 0.000 2.685 23 L HA 0.326 4.667 4.340 0.000 0.000 0.235 23 L C 0.788 177.127 176.870 -0.886 0.000 1.070 23 L CA 0.675 55.152 54.840 -0.605 0.000 0.888 23 L CB 0.468 42.068 42.059 -0.766 0.000 1.203 23 L HN 0.078 nan 8.230 nan 0.000 0.499 24 F N -0.935 118.634 119.950 -0.635 0.000 2.678 24 F HA 0.358 4.885 4.527 0.000 0.000 0.305 24 F C 1.192 176.743 175.800 -0.416 0.000 1.090 24 F CA -0.157 57.449 58.000 -0.657 0.000 1.272 24 F CB -0.034 38.301 39.000 -1.107 0.000 1.060 24 F HN 0.124 nan 8.300 nan 0.000 0.576 25 N N -0.121 118.472 118.700 -0.178 0.000 2.338 25 N HA 0.235 4.975 4.740 0.000 0.000 0.251 25 N C -1.526 173.953 175.510 -0.051 0.000 1.199 25 N CA 0.222 53.253 53.050 -0.032 0.000 0.879 25 N CB 0.216 38.733 38.487 0.050 0.000 1.159 25 N HN -0.049 nan 8.380 nan 0.000 0.514 26 C N -0.510 118.731 119.300 -0.100 0.000 2.789 26 C HA 0.527 4.988 4.460 0.000 0.000 0.367 26 C C 1.035 175.969 174.990 -0.094 0.000 1.062 26 C CA -1.214 57.752 59.018 -0.086 0.000 1.297 26 C CB 0.484 28.167 27.740 -0.094 0.000 1.794 26 C HN 0.483 nan 8.230 nan 0.000 0.474 27 G N 3.379 112.141 108.800 -0.064 0.000 2.471 27 G HA2 -0.239 3.721 3.960 0.000 0.000 0.301 27 G HA3 -0.239 3.721 3.960 0.000 0.000 0.301 27 G C 0.421 175.274 174.900 -0.079 0.000 0.902 27 G CA 1.214 46.278 45.100 -0.060 0.000 1.002 27 G HN 0.851 nan 8.290 nan 0.000 0.509 28 D N 0.333 120.673 120.400 -0.100 0.000 2.306 28 D HA 0.261 4.902 4.640 0.000 0.000 0.239 28 D C 1.843 178.093 176.300 -0.082 0.000 1.105 28 D CA 1.315 55.239 54.000 -0.127 0.000 0.950 28 D CB -0.382 40.287 40.800 -0.218 0.000 1.036 28 D HN 1.183 nan 8.370 nan 0.000 0.428 29 G N 1.262 110.024 108.800 -0.063 0.000 2.325 29 G HA2 -0.193 3.767 3.960 0.000 0.000 0.248 29 G HA3 -0.193 3.767 3.960 0.000 0.000 0.248 29 G C -0.117 174.766 174.900 -0.028 0.000 1.108 29 G CA -0.097 44.983 45.100 -0.034 0.000 0.881 29 G HN 0.168 nan 8.290 nan 0.000 0.494 30 L N 1.258 122.464 121.223 -0.028 0.000 2.326 30 L HA 0.623 4.963 4.340 0.000 0.000 0.278 30 L C 1.370 178.285 176.870 0.074 0.000 1.092 30 L CA -0.186 54.664 54.840 0.018 0.000 0.810 30 L CB 1.137 43.166 42.059 -0.050 0.000 1.153 30 L HN 0.465 nan 8.230 nan 0.000 0.439 31 T N -2.023 112.587 114.554 0.094 0.000 2.897 31 T HA 0.246 4.596 4.350 0.000 0.000 0.278 31 T C 1.044 175.842 174.700 0.163 0.000 0.981 31 T CA -0.491 61.621 62.100 0.020 0.000 0.973 31 T CB 0.669 69.540 68.868 0.006 0.000 1.092 31 T HN 0.329 nan 8.240 nan 0.000 0.543 32 Y N 0.663 120.989 120.300 0.043 0.000 2.384 32 Y HA -0.013 4.537 4.550 0.000 0.000 0.289 32 Y C 2.298 178.010 175.900 -0.314 0.000 1.152 32 Y CA 0.865 58.862 58.100 -0.172 0.000 1.258 32 Y CB -0.687 37.407 38.460 -0.610 0.000 0.979 32 Y HN 0.575 nan 8.280 nan 0.000 0.549 33 N N -0.588 118.117 118.700 0.008 0.000 2.280 33 N HA -0.058 4.682 4.740 0.000 0.000 0.192 33 N C 0.474 176.010 175.510 0.044 0.000 1.109 33 N CA 0.402 53.450 53.050 -0.003 0.000 0.855 33 N CB 0.082 38.608 38.487 0.065 0.000 0.974 33 N HN 0.412 nan 8.380 nan 0.000 0.482 34 D N 0.290 120.787 120.400 0.162 0.000 2.340 34 D HA 0.047 4.687 4.640 0.000 0.000 0.220 34 D C -0.061 176.435 176.300 0.326 0.000 1.039 34 D CA 0.335 54.462 54.000 0.212 0.000 0.866 34 D CB 0.337 41.252 40.800 0.193 0.000 0.913 34 D HN 0.229 nan 8.370 nan 0.000 0.523 35 F N -1.277 118.725 119.950 0.086 0.000 2.741 35 F HA 0.566 5.093 4.527 0.000 0.000 0.313 35 F C -1.614 174.279 175.800 0.154 0.000 1.153 35 F CA -1.318 56.750 58.000 0.114 0.000 0.931 35 F CB 0.931 40.024 39.000 0.155 0.000 1.335 35 F HN -0.383 nan 8.300 nan 0.000 0.460 36 L N 1.215 122.565 121.223 0.212 0.000 2.277 36 L HA 0.658 4.998 4.340 0.000 0.000 0.254 36 L C -1.157 175.830 176.870 0.195 0.000 1.044 36 L CA -1.150 53.730 54.840 0.067 0.000 0.842 36 L CB 2.679 44.756 42.059 0.030 0.000 1.422 36 L HN 0.636 nan 8.230 nan 0.000 0.422 37 I N 2.083 122.678 120.570 0.041 0.000 2.420 37 I HA 0.200 4.370 4.170 0.000 0.000 0.282 37 I C -0.847 175.213 176.117 -0.095 0.000 1.019 37 I CA -0.853 60.401 61.300 -0.077 0.000 1.130 37 I CB 1.615 39.525 38.000 -0.151 0.000 1.262 37 I HN 0.205 nan 8.210 nan 0.000 0.454 38 L N 9.154 130.324 121.223 -0.089 0.000 2.578 38 L HA 0.091 4.431 4.340 0.000 0.000 0.279 38 L C -1.565 175.253 176.870 -0.086 0.000 1.227 38 L CA -0.928 53.872 54.840 -0.066 0.000 0.900 38 L CB -0.750 41.281 42.059 -0.048 0.000 1.144 38 L HN 0.394 nan 8.230 nan 0.000 0.496 39 P HA 0.210 nan 4.420 nan 0.000 0.272 39 P C -0.088 177.183 177.300 -0.050 0.000 1.230 39 P CA -0.286 62.772 63.100 -0.071 0.000 0.788 39 P CB 1.191 32.849 31.700 -0.071 0.000 0.949 40 G N 0.425 109.198 108.800 -0.044 0.000 3.194 40 G HA2 0.323 4.283 3.960 0.000 0.000 0.160 40 G HA3 0.323 4.283 3.960 0.000 0.000 0.160 40 G C -1.537 173.388 174.900 0.042 0.000 1.267 40 G CA -0.271 44.832 45.100 0.005 0.000 0.962 40 G HN 0.527 nan 8.290 nan 0.000 0.612 41 Y N 0.437 120.698 120.300 -0.066 0.000 2.328 41 Y HA 0.672 5.222 4.550 0.000 0.000 0.337 41 Y C -0.296 175.521 175.900 -0.138 0.000 0.966 41 Y CA -1.296 56.756 58.100 -0.080 0.000 1.136 41 Y CB 0.898 39.332 38.460 -0.044 0.000 1.170 41 Y HN 0.237 nan 8.280 nan 0.000 0.470 42 I N 6.438 126.503 120.570 -0.842 0.000 2.396 42 I HA 0.249 4.419 4.170 0.000 0.000 0.292 42 I C -0.641 174.780 176.117 -1.160 0.000 0.999 42 I CA -0.198 60.539 61.300 -0.938 0.000 1.310 42 I CB 1.290 38.890 38.000 -0.667 0.000 1.404 42 I HN 0.696 nan 8.210 nan 0.000 0.496 43 D N 6.538 126.368 120.400 -0.950 0.000 3.404 43 D HA 0.198 4.838 4.640 0.000 0.000 0.329 43 D C -0.791 175.462 176.300 -0.079 0.000 1.421 43 D CA -0.195 53.551 54.000 -0.424 0.000 0.742 43 D CB -0.124 40.605 40.800 -0.118 0.000 1.290 43 D HN 0.374 nan 8.370 nan 0.000 0.600 44 F N -2.146 117.737 119.950 -0.113 0.000 2.890 44 F HA 0.492 5.019 4.527 0.000 0.000 0.326 44 F C -0.767 175.000 175.800 -0.055 0.000 1.143 44 F CA -1.186 56.777 58.000 -0.062 0.000 0.906 44 F CB 0.288 39.261 39.000 -0.045 0.000 1.303 44 F HN -0.102 nan 8.300 nan 0.000 0.447 45 T N -0.664 114.017 114.554 0.212 0.000 2.913 45 T HA 0.607 4.957 4.350 0.000 0.000 0.287 45 T C 0.998 175.826 174.700 0.212 0.000 1.008 45 T CA -0.166 62.008 62.100 0.123 0.000 1.067 45 T CB 1.596 70.509 68.868 0.075 0.000 0.996 45 T HN 1.365 nan 8.240 nan 0.000 0.513 46 A N 2.047 124.952 122.820 0.141 0.000 1.940 46 A HA -0.145 4.175 4.320 0.000 0.000 0.219 46 A C 1.881 179.530 177.584 0.109 0.000 1.176 46 A CA 2.048 54.177 52.037 0.152 0.000 0.631 46 A CB -1.272 17.817 19.000 0.148 0.000 0.814 46 A HN 1.039 nan 8.150 nan 0.000 0.446 47 D N -0.232 120.212 120.400 0.075 0.000 2.265 47 D HA -0.217 4.423 4.640 0.000 0.000 0.208 47 D C 1.594 177.914 176.300 0.035 0.000 0.977 47 D CA 1.515 55.540 54.000 0.042 0.000 0.871 47 D CB -0.612 40.205 40.800 0.029 0.000 0.925 47 D HN 0.658 nan 8.370 nan 0.000 0.485 48 Q N -0.008 119.824 119.800 0.054 0.000 2.444 48 Q HA 0.131 4.471 4.340 0.000 0.000 0.206 48 Q C -0.049 175.928 176.000 -0.039 0.000 0.948 48 Q CA -0.042 55.763 55.803 0.004 0.000 0.946 48 Q CB 0.775 29.513 28.738 0.001 0.000 1.027 48 Q HN 0.200 nan 8.270 nan 0.000 0.513 49 V N 2.974 122.894 119.914 0.009 0.000 2.381 49 V HA -0.021 4.099 4.120 0.000 0.000 0.257 49 V C -0.150 175.930 176.094 -0.023 0.000 1.057 49 V CA -0.255 62.039 62.300 -0.010 0.000 1.013 49 V CB 0.233 32.087 31.823 0.052 0.000 1.069 49 V HN 0.161 nan 8.190 nan 0.000 0.484 50 D N 4.845 125.217 120.400 -0.047 0.000 2.358 50 D HA 0.083 4.723 4.640 0.000 0.000 0.258 50 D C 0.750 177.035 176.300 -0.025 0.000 1.223 50 D CA 0.181 54.160 54.000 -0.036 0.000 0.886 50 D CB 0.817 41.589 40.800 -0.047 0.000 1.120 50 D HN 0.453 nan 8.370 nan 0.000 0.482 51 L N 3.113 124.326 121.223 -0.017 0.000 2.628 51 L HA 0.106 4.446 4.340 0.000 0.000 0.229 51 L C 0.642 177.506 176.870 -0.010 0.000 1.137 51 L CA -0.130 54.702 54.840 -0.014 0.000 0.909 51 L CB -0.278 41.770 42.059 -0.018 0.000 1.137 51 L HN 0.356 nan 8.230 nan 0.000 0.470 52 T N 0.841 115.389 114.554 -0.009 0.000 2.800 52 T HA 0.001 4.351 4.350 0.000 0.000 0.283 52 T C 0.458 175.157 174.700 -0.001 0.000 0.999 52 T CA 0.599 62.696 62.100 -0.005 0.000 1.176 52 T CB 0.288 69.151 68.868 -0.008 0.000 0.973 52 T HN 0.157 nan 8.240 nan 0.000 0.519 53 S N 1.497 117.199 115.700 0.003 0.000 2.599 53 S HA 0.735 5.205 4.470 0.000 0.000 0.294 53 S C -0.265 174.342 174.600 0.013 0.000 1.094 53 S CA -0.931 57.274 58.200 0.009 0.000 0.931 53 S CB 1.899 65.105 63.200 0.010 0.000 1.093 53 S HN 0.867 nan 8.310 nan 0.000 0.488 54 A N 1.539 124.368 122.820 0.016 0.000 2.249 54 A HA 0.566 4.886 4.320 0.000 0.000 0.314 54 A C 0.551 178.153 177.584 0.029 0.000 1.290 54 A CA -0.472 51.576 52.037 0.019 0.000 0.893 54 A CB 0.150 19.158 19.000 0.013 0.000 1.165 54 A HN 0.765 nan 8.150 nan 0.000 0.530 55 L N 3.367 124.614 121.223 0.039 0.000 2.068 55 L HA 0.137 4.477 4.340 0.000 0.000 0.204 55 L C 1.286 178.193 176.870 0.061 0.000 1.076 55 L CA 2.689 57.566 54.840 0.062 0.000 0.753 55 L CB -0.172 41.942 42.059 0.091 0.000 0.910 55 L HN 0.847 nan 8.230 nan 0.000 0.439 56 T N -5.558 109.024 114.554 0.047 0.000 2.778 56 T HA 0.271 4.621 4.350 0.000 0.000 0.293 56 T C 0.787 175.502 174.700 0.026 0.000 1.144 56 T CA -0.531 61.594 62.100 0.041 0.000 1.010 56 T CB 1.145 70.041 68.868 0.046 0.000 1.325 56 T HN 0.027 nan 8.240 nan 0.000 0.515 57 K N 0.338 120.751 120.400 0.022 0.000 2.020 57 K HA -0.094 4.227 4.320 0.000 0.000 0.212 57 K C 2.094 178.700 176.600 0.009 0.000 1.050 57 K CA 1.764 58.060 56.287 0.014 0.000 0.929 57 K CB -0.162 32.347 32.500 0.015 0.000 0.714 57 K HN 0.486 nan 8.250 nan 0.000 0.443 58 K N -0.303 120.102 120.400 0.009 0.000 2.323 58 K HA 0.079 4.399 4.320 0.000 0.000 0.197 58 K C 0.195 176.797 176.600 0.002 0.000 1.043 58 K CA 0.154 56.444 56.287 0.004 0.000 0.997 58 K CB 0.414 32.915 32.500 0.002 0.000 0.807 58 K HN 0.027 nan 8.250 nan 0.000 0.497 59 I N 1.734 122.308 120.570 0.006 0.000 2.365 59 I HA 0.155 4.325 4.170 0.000 0.000 0.291 59 I C -0.009 176.114 176.117 0.010 0.000 1.004 59 I CA 0.020 61.323 61.300 0.004 0.000 1.311 59 I CB 1.181 39.184 38.000 0.004 0.000 1.401 59 I HN -0.154 nan 8.210 nan 0.000 0.491 60 T N 6.978 121.536 114.554 0.006 0.000 2.921 60 T HA 0.654 5.004 4.350 0.000 0.000 0.297 60 T C -0.003 174.701 174.700 0.007 0.000 1.013 60 T CA -0.532 61.573 62.100 0.008 0.000 0.990 60 T CB 1.864 70.734 68.868 0.004 0.000 1.023 60 T HN 0.265 nan 8.240 nan 0.000 0.447 61 L N 2.082 123.313 121.223 0.012 0.000 2.365 61 L HA 0.595 4.935 4.340 0.000 0.000 0.267 61 L C 1.266 178.141 176.870 0.008 0.000 1.033 61 L CA -1.208 53.639 54.840 0.011 0.000 0.802 61 L CB 0.737 42.806 42.059 0.017 0.000 1.267 61 L HN 0.393 nan 8.230 nan 0.000 0.457 62 K N -0.003 120.402 120.400 0.009 0.000 2.305 62 K HA 0.062 4.383 4.320 0.000 0.000 0.199 62 K C 0.734 177.335 176.600 0.002 0.000 1.047 62 K CA 0.581 56.872 56.287 0.007 0.000 0.976 62 K CB 0.024 32.532 32.500 0.013 0.000 0.765 62 K HN 0.854 nan 8.250 nan 0.000 0.474 63 T N -1.813 112.743 114.554 0.002 0.000 2.907 63 T HA 0.380 4.730 4.350 0.000 0.000 0.290 63 T C -2.539 172.160 174.700 -0.003 0.000 1.066 63 T CA -1.843 60.253 62.100 -0.007 0.000 1.012 63 T CB 2.876 71.736 68.868 -0.014 0.000 1.184 63 T HN -0.209 nan 8.240 nan 0.000 0.522 64 P HA 0.282 nan 4.420 nan 0.000 0.262 64 P C 0.043 177.340 177.300 -0.005 0.000 1.304 64 P CA -0.231 62.867 63.100 -0.003 0.000 0.859 64 P CB 0.026 31.722 31.700 -0.008 0.000 1.310 65 L N 0.361 121.576 121.223 -0.013 0.000 2.380 65 L HA 0.337 4.677 4.340 0.000 0.000 0.273 65 L C 0.180 177.060 176.870 0.017 0.000 1.138 65 L CA -0.405 54.426 54.840 -0.015 0.000 0.832 65 L CB 1.006 43.041 42.059 -0.040 0.000 1.124 65 L HN -0.268 nan 8.230 nan 0.000 0.454 66 V N 1.524 121.452 119.914 0.023 0.000 2.612 66 V HA 0.275 4.395 4.120 0.000 0.000 0.301 66 V C -0.143 175.976 176.094 0.041 0.000 1.059 66 V CA -0.672 61.664 62.300 0.060 0.000 0.886 66 V CB 2.092 33.933 31.823 0.030 0.000 1.007 66 V HN 0.883 nan 8.190 nan 0.000 0.426 67 S N 2.911 118.663 115.700 0.086 0.000 2.586 67 S HA 0.578 5.048 4.470 0.000 0.000 0.274 67 S C 0.143 174.778 174.600 0.057 0.000 1.281 67 S CA -0.416 57.824 58.200 0.066 0.000 1.035 67 S CB 1.664 64.908 63.200 0.073 0.000 0.962 67 S HN 0.784 nan 8.310 nan 0.000 0.512 68 S N 1.931 117.641 115.700 0.017 0.000 2.564 68 S HA 0.318 4.788 4.470 0.000 0.000 0.278 68 S C -2.352 172.283 174.600 0.058 0.000 1.333 68 S CA -1.441 56.753 58.200 -0.009 0.000 1.048 68 S CB -0.044 63.147 63.200 -0.015 0.000 0.900 68 S HN 0.592 nan 8.310 nan 0.000 0.505 69 P HA 0.163 nan 4.420 nan 0.000 0.238 69 P C -0.779 176.597 177.300 0.126 0.000 1.714 69 P CA 0.428 63.596 63.100 0.113 0.000 0.908 69 P CB -0.278 31.442 31.700 0.033 0.000 1.893 70 M N 0.483 120.154 119.600 0.118 0.000 2.336 70 M HA 0.151 4.631 4.480 0.000 0.000 0.342 70 M C 1.121 177.413 176.300 -0.013 0.000 1.128 70 M CA -0.547 54.814 55.300 0.101 0.000 1.016 70 M CB 1.438 34.095 32.600 0.096 0.000 1.665 70 M HN -0.089 nan 8.290 nan 0.000 0.445 71 D N -0.647 119.581 120.400 -0.286 0.000 2.389 71 D HA -0.162 4.478 4.640 0.000 0.000 0.221 71 D C 1.283 177.509 176.300 -0.123 0.000 0.974 71 D CA 1.334 54.847 54.000 -0.811 0.000 0.923 71 D CB -0.045 40.380 40.800 -0.624 0.000 0.892 71 D HN 0.609 nan 8.370 nan 0.000 0.518 72 T N -1.896 112.722 114.554 0.106 0.000 2.985 72 T HA 0.191 4.541 4.350 0.000 0.000 0.254 72 T C 1.314 176.027 174.700 0.022 0.000 1.021 72 T CA 0.285 62.444 62.100 0.099 0.000 0.957 72 T CB 0.133 69.054 68.868 0.089 0.000 1.047 72 T HN 0.055 nan 8.240 nan 0.000 0.511 73 V N 0.593 120.520 119.914 0.021 0.000 2.599 73 V HA 0.287 4.407 4.120 0.000 0.000 0.237 73 V C 0.972 177.101 176.094 0.058 0.000 1.081 73 V CA 0.687 62.996 62.300 0.016 0.000 1.107 73 V CB 0.280 32.100 31.823 -0.004 0.000 0.808 73 V HN 0.325 nan 8.190 nan 0.000 0.486 74 T N 1.596 116.214 114.554 0.106 0.000 2.797 74 T HA 0.650 5.000 4.350 0.000 0.000 0.279 74 T C -0.584 174.201 174.700 0.142 0.000 0.991 74 T CA -0.317 61.848 62.100 0.108 0.000 0.979 74 T CB 1.980 70.913 68.868 0.107 0.000 0.943 74 T HN 0.339 nan 8.240 nan 0.000 0.444 75 E N 0.222 120.454 120.200 0.053 0.000 2.454 75 E HA 0.513 4.863 4.350 0.000 0.000 0.279 75 E C 0.968 177.531 176.600 -0.062 0.000 1.029 75 E CA -0.879 55.509 56.400 -0.019 0.000 0.831 75 E CB 1.578 31.291 29.700 0.022 0.000 1.405 75 E HN 0.493 nan 8.360 nan 0.000 0.463 76 A N 0.763 123.517 122.820 -0.109 0.000 1.944 76 A HA -0.294 4.027 4.320 0.000 0.000 0.222 76 A C 1.833 179.370 177.584 -0.078 0.000 1.237 76 A CA 3.014 54.992 52.037 -0.099 0.000 0.668 76 A CB -1.482 17.464 19.000 -0.090 0.000 0.830 76 A HN 0.706 nan 8.150 nan 0.000 0.471 77 G N -1.248 107.523 108.800 -0.048 0.000 2.484 77 G HA2 -0.210 3.750 3.960 0.000 0.000 0.215 77 G HA3 -0.210 3.750 3.960 0.000 0.000 0.215 77 G C 1.512 176.370 174.900 -0.070 0.000 1.219 77 G CA 1.843 46.914 45.100 -0.048 0.000 0.791 77 G HN 0.531 nan 8.290 nan 0.000 0.550 78 M N 1.868 121.441 119.600 -0.044 0.000 2.088 78 M HA -0.071 4.409 4.480 0.000 0.000 0.256 78 M C 2.650 178.910 176.300 -0.066 0.000 1.071 78 M CA 1.962 57.236 55.300 -0.042 0.000 1.097 78 M CB -0.824 31.773 32.600 -0.004 0.000 1.315 78 M HN 0.278 nan 8.290 nan 0.000 0.406 79 A N 0.072 122.851 122.820 -0.069 0.000 1.892 79 A HA -0.181 4.139 4.320 0.000 0.000 0.218 79 A C 2.234 179.736 177.584 -0.137 0.000 1.188 79 A CA 2.289 54.274 52.037 -0.088 0.000 0.631 79 A CB -1.247 17.691 19.000 -0.103 0.000 0.822 79 A HN 0.667 nan 8.150 nan 0.000 0.447 80 I N -0.292 120.165 120.570 -0.188 0.000 2.127 80 I HA -0.333 3.837 4.170 0.000 0.000 0.241 80 I C 3.027 178.967 176.117 -0.295 0.000 1.075 80 I CA 1.321 62.435 61.300 -0.310 0.000 1.334 80 I CB -0.570 37.146 38.000 -0.474 0.000 1.040 80 I HN 0.376 nan 8.210 nan 0.000 0.405 81 A N 0.309 122.989 122.820 -0.233 0.000 1.883 81 A HA -0.288 4.032 4.320 0.000 0.000 0.217 81 A C 2.296 179.757 177.584 -0.204 0.000 1.186 81 A CA 2.077 53.967 52.037 -0.245 0.000 0.624 81 A CB -0.686 18.131 19.000 -0.304 0.000 0.822 81 A HN 0.374 nan 8.150 nan 0.000 0.444 82 M N 0.131 119.645 119.600 -0.143 0.000 2.106 82 M HA -0.159 4.321 4.480 0.000 0.000 0.259 82 M C 2.159 178.421 176.300 -0.063 0.000 1.068 82 M CA 1.807 57.059 55.300 -0.080 0.000 1.100 82 M CB -0.671 31.904 32.600 -0.042 0.000 1.351 82 M HN 0.428 nan 8.290 nan 0.000 0.404 83 A N -0.827 121.939 122.820 -0.090 0.000 1.897 83 A HA -0.053 4.267 4.320 0.000 0.000 0.215 83 A C 2.175 179.728 177.584 -0.053 0.000 1.181 83 A CA 1.317 53.310 52.037 -0.073 0.000 0.620 83 A CB -0.916 18.023 19.000 -0.102 0.000 0.821 83 A HN 0.528 nan 8.150 nan 0.000 0.443 84 L N 0.161 121.325 121.223 -0.098 0.000 2.083 84 L HA -0.136 4.204 4.340 0.000 0.000 0.209 84 L C 2.499 179.490 176.870 0.202 0.000 1.083 84 L CA 1.716 56.515 54.840 -0.068 0.000 0.752 84 L CB -0.589 41.238 42.059 -0.387 0.000 0.899 84 L HN 0.621 nan 8.230 nan 0.000 0.433 85 T N -3.683 110.954 114.554 0.138 0.000 3.169 85 T HA 0.282 4.632 4.350 0.000 0.000 0.250 85 T C 1.286 176.032 174.700 0.078 0.000 1.111 85 T CA 0.409 62.599 62.100 0.150 0.000 1.010 85 T CB 0.461 69.363 68.868 0.057 0.000 0.984 85 T HN 0.493 nan 8.240 nan 0.000 0.537 86 G N -0.433 108.402 108.800 0.058 0.000 2.179 86 G HA2 -0.034 3.926 3.960 0.000 0.000 0.220 86 G HA3 -0.034 3.926 3.960 0.000 0.000 0.220 86 G C 0.460 175.369 174.900 0.014 0.000 0.990 86 G CA -0.206 44.914 45.100 0.033 0.000 0.646 86 G HN 0.968 nan 8.290 nan 0.000 0.517 87 G N -0.829 107.975 108.800 0.006 0.000 3.310 87 G HA2 0.819 4.779 3.960 0.000 0.000 0.176 87 G HA3 0.819 4.779 3.960 0.000 0.000 0.176 87 G C -0.373 174.535 174.900 0.013 0.000 1.307 87 G CA -0.122 44.984 45.100 0.010 0.000 0.935 87 G HN 1.229 nan 8.290 nan 0.000 0.628 88 I N -1.525 119.064 120.570 0.032 0.000 2.763 88 I HA 0.533 4.703 4.170 0.000 0.000 0.292 88 I C -0.624 175.548 176.117 0.092 0.000 1.610 88 I CA -0.637 60.680 61.300 0.028 0.000 1.002 88 I CB 1.855 39.888 38.000 0.054 0.000 1.416 88 I HN 0.842 nan 8.210 nan 0.000 0.479 89 G N 3.949 112.769 108.800 0.035 0.000 2.600 89 G HA2 0.760 4.720 3.960 0.000 0.000 0.303 89 G HA3 0.760 4.720 3.960 0.000 0.000 0.303 89 G C -2.014 172.954 174.900 0.113 0.000 1.253 89 G CA -0.378 44.795 45.100 0.122 0.000 0.974 89 G HN 0.283 nan 8.290 nan 0.000 0.483 90 F N 0.925 120.851 119.950 -0.040 0.000 2.496 90 F HA 0.374 4.901 4.527 0.000 0.000 0.341 90 F C 0.193 175.962 175.800 -0.051 0.000 1.134 90 F CA -1.176 56.795 58.000 -0.049 0.000 0.968 90 F CB 1.710 40.685 39.000 -0.042 0.000 1.205 90 F HN 0.104 nan 8.300 nan 0.000 0.436 91 I N 4.547 125.114 120.570 -0.006 0.000 2.598 91 I HA -0.013 4.157 4.170 0.000 0.000 0.284 91 I C 1.177 177.266 176.117 -0.046 0.000 1.140 91 I CA -0.052 61.203 61.300 -0.075 0.000 1.420 91 I CB -0.443 37.445 38.000 -0.187 0.000 1.387 91 I HN 0.645 nan 8.210 nan 0.000 0.553 92 H N 6.880 125.949 119.070 -0.002 0.000 2.654 92 H HA 0.112 4.668 4.556 0.000 0.000 0.376 92 H C -0.243 175.112 175.328 0.045 0.000 1.503 92 H CA -0.145 55.899 56.048 -0.006 0.000 1.464 92 H CB 0.328 30.122 29.762 0.055 0.000 1.565 92 H HN 0.783 nan 8.280 nan 0.000 0.614 93 H N -0.816 118.384 119.070 0.217 0.000 2.591 93 H HA 0.272 4.828 4.556 0.000 0.000 0.241 93 H C -0.820 174.624 175.328 0.194 0.000 1.292 93 H CA -0.566 55.550 56.048 0.113 0.000 1.022 93 H CB -0.669 29.139 29.762 0.076 0.000 1.875 93 H HN 0.664 nan 8.280 nan 0.000 0.570 94 N N 2.018 121.059 118.700 0.568 0.000 3.040 94 N HA 0.333 5.073 4.740 0.000 0.000 0.305 94 N C -1.250 174.435 175.510 0.293 0.000 1.611 94 N CA -0.291 52.966 53.050 0.345 0.000 1.049 94 N CB 0.381 39.025 38.487 0.261 0.000 1.342 94 N HN 0.593 nan 8.380 nan 0.000 0.497 95 C N -0.847 118.571 119.300 0.196 0.000 3.249 95 C HA 0.307 4.767 4.460 0.000 0.000 0.358 95 C C 0.409 175.483 174.990 0.140 0.000 1.187 95 C CA -1.290 57.844 59.018 0.194 0.000 1.170 95 C CB 0.267 28.163 27.740 0.261 0.000 1.478 95 C HN 0.469 nan 8.230 nan 0.000 0.508 96 T N -0.914 113.728 114.554 0.147 0.000 2.939 96 T HA 0.234 4.584 4.350 0.000 0.000 0.312 96 T C -1.224 173.539 174.700 0.105 0.000 1.064 96 T CA 0.490 62.661 62.100 0.119 0.000 1.136 96 T CB 0.131 69.072 68.868 0.120 0.000 1.035 96 T HN 0.657 nan 8.240 nan 0.000 0.538 97 P HA -0.140 nan 4.420 nan 0.000 0.217 97 P C 1.244 178.531 177.300 -0.022 0.000 1.148 97 P CA 1.294 64.391 63.100 -0.006 0.000 0.834 97 P CB 0.072 31.734 31.700 -0.064 0.000 0.783 98 E N -1.617 118.612 120.200 0.048 0.000 2.028 98 E HA -0.160 4.190 4.350 0.000 0.000 0.191 98 E C 1.720 178.399 176.600 0.131 0.000 0.988 98 E CA 0.982 57.423 56.400 0.070 0.000 0.799 98 E CB -1.228 28.536 29.700 0.106 0.000 0.755 98 E HN 0.185 nan 8.360 nan 0.000 0.447 99 F N 1.649 121.590 119.950 -0.014 0.000 2.234 99 F HA -0.118 4.409 4.527 0.000 0.000 0.299 99 F C 2.217 177.990 175.800 -0.044 0.000 1.087 99 F CA 1.462 59.451 58.000 -0.019 0.000 1.340 99 F CB -0.297 38.700 39.000 -0.005 0.000 1.031 99 F HN 0.036 nan 8.300 nan 0.000 0.500 100 Q N 0.132 119.855 119.800 -0.128 0.000 2.020 100 Q HA -0.121 4.219 4.340 0.000 0.000 0.198 100 Q C 2.279 178.154 176.000 -0.208 0.000 0.974 100 Q CA 1.515 57.160 55.803 -0.264 0.000 0.829 100 Q CB -0.399 28.249 28.738 -0.150 0.000 0.894 100 Q HN 0.360 nan 8.270 nan 0.000 0.433 101 A N 0.889 123.634 122.820 -0.126 0.000 2.070 101 A HA -0.208 4.112 4.320 0.000 0.000 0.220 101 A C 1.696 179.224 177.584 -0.093 0.000 1.159 101 A CA 1.657 53.625 52.037 -0.116 0.000 0.656 101 A CB -0.735 18.198 19.000 -0.110 0.000 0.800 101 A HN 0.571 nan 8.150 nan 0.000 0.453 102 N N -0.131 118.527 118.700 -0.070 0.000 2.207 102 N HA -0.123 4.617 4.740 0.000 0.000 0.182 102 N C 1.568 177.027 175.510 -0.085 0.000 1.020 102 N CA 1.428 54.465 53.050 -0.022 0.000 0.858 102 N CB -0.188 38.364 38.487 0.108 0.000 0.991 102 N HN 0.338 nan 8.380 nan 0.000 0.427 103 E N 0.142 120.214 120.200 -0.212 0.000 2.118 103 E HA -0.108 4.242 4.350 0.000 0.000 0.195 103 E C 2.057 178.560 176.600 -0.161 0.000 0.992 103 E CA 0.679 56.936 56.400 -0.238 0.000 0.804 103 E CB -0.399 29.064 29.700 -0.394 0.000 0.741 103 E HN 0.264 nan 8.360 nan 0.000 0.458 104 V N 1.128 120.948 119.914 -0.157 0.000 2.261 104 V HA -0.246 3.874 4.120 0.000 0.000 0.246 104 V C 2.583 178.620 176.094 -0.094 0.000 1.047 104 V CA 1.885 64.104 62.300 -0.135 0.000 1.015 104 V CB -0.508 31.230 31.823 -0.141 0.000 0.642 104 V HN 0.178 nan 8.190 nan 0.000 0.446 105 R N 0.087 120.544 120.500 -0.072 0.000 2.083 105 R HA -0.207 4.133 4.340 0.000 0.000 0.237 105 R C 2.471 178.763 176.300 -0.014 0.000 1.137 105 R CA 1.881 57.958 56.100 -0.039 0.000 0.951 105 R CB -0.264 30.022 30.300 -0.023 0.000 0.851 105 R HN 0.471 nan 8.270 nan 0.000 0.434 106 K N -0.445 119.949 120.400 -0.010 0.000 2.127 106 K HA -0.178 4.142 4.320 0.000 0.000 0.208 106 K C 1.908 178.533 176.600 0.042 0.000 1.047 106 K CA 1.796 58.097 56.287 0.024 0.000 0.927 106 K CB -0.018 32.492 32.500 0.015 0.000 0.716 106 K HN 0.094 nan 8.250 nan 0.000 0.450 107 V N 0.908 120.816 119.914 -0.009 0.000 2.379 107 V HA -0.123 3.997 4.120 0.000 0.000 0.243 107 V C 1.868 177.966 176.094 0.007 0.000 1.035 107 V CA 1.234 63.523 62.300 -0.019 0.000 1.035 107 V CB -0.238 31.532 31.823 -0.088 0.000 0.673 107 V HN 0.122 nan 8.190 nan 0.000 0.457 108 K N 0.377 120.763 120.400 -0.024 0.000 2.442 108 K HA -0.100 4.220 4.320 0.000 0.000 0.198 108 K C 1.916 178.519 176.600 0.004 0.000 1.044 108 K CA 0.974 57.247 56.287 -0.024 0.000 0.948 108 K CB -0.143 32.328 32.500 -0.050 0.000 0.762 108 K HN 0.247 nan 8.250 nan 0.000 0.472 109 K N -0.565 119.853 120.400 0.030 0.000 2.276 109 K HA 0.005 4.325 4.320 0.000 0.000 0.198 109 K C 0.015 176.644 176.600 0.050 0.000 1.052 109 K CA -0.124 56.182 56.287 0.031 0.000 0.984 109 K CB -0.222 32.296 32.500 0.031 0.000 0.836 109 K HN -0.006 nan 8.250 nan 0.000 0.490 110 Y N 2.744 123.024 120.300 -0.033 0.000 2.847 110 Y HA -0.137 4.413 4.550 0.000 0.000 0.370 110 Y C -0.332 175.534 175.900 -0.058 0.000 1.335 110 Y CA 0.183 58.263 58.100 -0.034 0.000 1.693 110 Y CB -0.293 38.139 38.460 -0.048 0.000 1.209 110 Y HN 0.020 nan 8.280 nan 0.000 0.517 111 E N 5.353 125.289 120.200 -0.440 0.000 2.151 111 E HA 0.222 4.572 4.350 0.000 0.000 0.275 111 E C -0.937 175.284 176.600 -0.632 0.000 0.936 111 E CA -0.729 55.427 56.400 -0.407 0.000 0.777 111 E CB 0.720 30.177 29.700 -0.406 0.000 1.108 111 E HN 0.656 nan 8.360 nan 0.000 0.401 112 Q N 3.432 122.986 119.800 -0.410 0.000 2.413 112 Q HA 0.128 4.468 4.340 0.000 0.000 0.298 112 Q C 0.655 176.537 176.000 -0.197 0.000 1.186 112 Q CA 0.972 56.625 55.803 -0.250 0.000 1.014 112 Q CB 0.108 28.837 28.738 -0.014 0.000 1.130 112 Q HN 0.965 nan 8.270 nan 0.000 0.410 113 G N 1.891 110.584 108.800 -0.179 0.000 3.151 113 G HA2 -0.230 3.730 3.960 0.000 0.000 0.197 113 G HA3 -0.230 3.730 3.960 0.000 0.000 0.197 113 G C -0.459 174.524 174.900 0.138 0.000 1.682 113 G CA -0.837 44.271 45.100 0.012 0.000 1.205 113 G HN 0.450 nan 8.290 nan 0.000 0.510 114 F N 2.788 122.628 119.950 -0.183 0.000 2.578 114 F HA 0.434 4.961 4.527 0.000 0.000 0.381 114 F C 1.317 177.026 175.800 -0.152 0.000 1.069 114 F CA -1.279 56.634 58.000 -0.144 0.000 1.231 114 F CB 0.410 39.330 39.000 -0.134 0.000 1.086 114 F HN 0.304 nan 8.300 nan 0.000 0.564 115 I N 3.799 124.384 120.570 0.025 0.000 2.598 115 I HA 0.275 4.445 4.170 0.000 0.000 0.284 115 I C 0.489 176.617 176.117 0.018 0.000 1.140 115 I CA 0.275 61.578 61.300 0.005 0.000 1.420 115 I CB 0.175 38.164 38.000 -0.018 0.000 1.387 115 I HN 0.778 nan 8.210 nan 0.000 0.553 116 T N 3.119 117.695 114.554 0.036 0.000 2.925 116 T HA 0.500 4.850 4.350 0.000 0.000 0.285 116 T C 0.263 174.995 174.700 0.054 0.000 1.021 116 T CA 0.170 62.300 62.100 0.050 0.000 1.042 116 T CB 0.707 69.621 68.868 0.075 0.000 1.037 116 T HN 0.994 nan 8.240 nan 0.000 0.481 117 D N -0.961 119.467 120.400 0.047 0.000 2.872 117 D HA 0.323 4.963 4.640 0.000 0.000 0.248 117 D C -0.736 175.583 176.300 0.032 0.000 1.104 117 D CA 0.652 54.680 54.000 0.046 0.000 0.784 117 D CB -2.390 38.447 40.800 0.061 0.000 1.036 117 D HN 1.142 nan 8.370 nan 0.000 0.426 118 P HA 0.947 nan 4.420 nan 0.000 0.274 118 P C 0.655 177.960 177.300 0.009 0.000 1.260 118 P CA 0.951 64.055 63.100 0.006 0.000 0.793 118 P CB 0.928 32.625 31.700 -0.005 0.000 1.048 119 V N 0.731 120.647 119.914 0.003 0.000 2.247 119 V HA 0.558 4.678 4.120 0.000 0.000 0.262 119 V C 1.462 177.556 176.094 0.000 0.000 1.096 119 V CA 0.491 62.793 62.300 0.004 0.000 0.895 119 V CB -0.042 31.782 31.823 0.002 0.000 1.141 119 V HN 0.814 nan 8.190 nan 0.000 0.478 120 V N 3.888 123.803 119.914 0.003 0.000 2.251 120 V HA 0.586 4.706 4.120 0.000 0.000 0.237 120 V C 1.098 177.191 176.094 -0.001 0.000 1.040 120 V CA 2.596 64.897 62.300 0.000 0.000 1.005 120 V CB -0.245 31.580 31.823 0.003 0.000 0.645 120 V HN 2.045 nan 8.190 nan 0.000 0.458 121 L N -0.895 120.327 121.223 -0.001 0.000 2.588 121 L HA 0.898 5.238 4.340 0.000 0.000 0.256 121 L C 0.481 177.346 176.870 -0.009 0.000 1.083 121 L CA 0.225 55.063 54.840 -0.005 0.000 0.909 121 L CB -0.492 41.564 42.059 -0.004 0.000 1.121 121 L HN 2.312 nan 8.230 nan 0.000 0.470 122 S N 0.320 116.013 115.700 -0.012 0.000 4.026 122 S HA 0.423 4.893 4.470 0.000 0.000 0.305 122 S C -0.321 174.260 174.600 -0.032 0.000 0.787 122 S CA 1.231 59.418 58.200 -0.023 0.000 1.314 122 S CB -1.758 61.425 63.200 -0.028 0.000 1.849 122 S HN 2.552 nan 8.310 nan 0.000 0.444 142 I N 0.251 120.816 120.570 -0.007 0.000 2.331 142 I HA 0.953 5.123 4.170 0.000 0.000 0.292 142 I C -1.482 174.629 176.117 -0.010 0.000 0.998 142 I CA -1.384 59.912 61.300 -0.007 0.000 1.267 142 I CB 1.144 39.140 38.000 -0.006 0.000 1.386 142 I HN 0.943 nan 8.210 nan 0.000 0.476 143 P HA 0.801 nan 4.420 nan 0.000 0.270 143 P C -0.198 177.095 177.300 -0.012 0.000 1.551 143 P CA 0.428 63.520 63.100 -0.015 0.000 1.049 143 P CB 0.217 31.905 31.700 -0.020 0.000 1.397 144 I N 1.044 121.608 120.570 -0.011 0.000 2.752 144 I HA 0.752 4.922 4.170 0.000 0.000 0.287 144 I C 0.794 176.906 176.117 -0.009 0.000 1.188 144 I CA 1.171 62.466 61.300 -0.008 0.000 1.427 144 I CB -0.360 37.635 38.000 -0.008 0.000 1.365 144 I HN 1.103 nan 8.210 nan 0.000 0.585 145 T N 1.915 116.465 114.554 -0.006 0.000 2.667 145 T HA 0.657 5.007 4.350 0.000 0.000 0.256 145 T C -0.205 174.493 174.700 -0.002 0.000 2.154 145 T CA 0.593 62.690 62.100 -0.005 0.000 0.944 145 T CB -0.707 68.156 68.868 -0.008 0.000 2.292 145 T HN 2.172 nan 8.240 nan 0.000 0.390 146 D N 0.480 120.880 120.400 -0.001 0.000 2.552 146 D HA 0.769 5.409 4.640 0.000 0.000 0.285 146 D C 0.995 177.297 176.300 0.004 0.000 1.206 146 D CA 0.988 54.989 54.000 0.002 0.000 0.826 146 D CB -0.479 40.323 40.800 0.002 0.000 1.179 146 D HN 2.247 nan 8.370 nan 0.000 0.508 147 T N -0.239 114.318 114.554 0.004 0.000 3.515 147 T HA 0.319 4.669 4.350 0.000 0.000 0.372 147 T C 1.600 176.303 174.700 0.006 0.000 0.765 147 T CA 2.175 64.279 62.100 0.006 0.000 1.846 147 T CB -1.808 67.066 68.868 0.011 0.000 1.804 147 T HN 2.302 nan 8.240 nan 0.000 0.675 148 G N -2.341 106.461 108.800 0.003 0.000 2.604 148 G HA2 0.625 4.585 3.960 0.000 0.000 0.225 148 G HA3 0.625 4.585 3.960 0.000 0.000 0.225 148 G C -0.171 174.731 174.900 0.002 0.000 1.059 148 G CA 0.864 45.966 45.100 0.003 0.000 1.203 148 G HN 2.188 nan 8.290 nan 0.000 0.630 149 R N -0.572 119.928 120.500 -0.001 0.000 2.476 149 R HA 0.875 5.215 4.340 0.000 0.000 0.299 149 R C 1.277 177.575 176.300 -0.003 0.000 0.699 149 R CA 1.366 57.465 56.100 -0.001 0.000 0.932 149 R CB -1.279 29.021 30.300 0.001 0.000 1.512 149 R HN 2.557 nan 8.270 nan 0.000 0.557 150 M N -0.207 119.390 119.600 -0.006 0.000 3.972 150 M HA -0.008 4.472 4.480 0.000 0.000 0.157 150 M C 1.199 177.495 176.300 -0.008 0.000 1.522 150 M CA 1.696 56.991 55.300 -0.008 0.000 1.074 150 M CB -2.167 30.428 32.600 -0.008 0.000 1.341 150 M HN 1.672 nan 8.290 nan 0.000 0.270 151 G N 0.917 109.711 108.800 -0.009 0.000 2.850 151 G HA2 0.840 4.800 3.960 0.000 0.000 0.207 151 G HA3 0.840 4.800 3.960 0.000 0.000 0.207 151 G C 1.382 176.276 174.900 -0.011 0.000 1.174 151 G CA 1.802 46.897 45.100 -0.009 0.000 0.844 151 G HN 3.100 nan 8.290 nan 0.000 0.635 189 P HA 0.703 nan 4.420 nan 0.000 0.282 189 P C 0.450 177.772 177.300 0.036 0.000 1.262 189 P CA 0.691 63.801 63.100 0.016 0.000 0.773 189 P CB 1.044 32.752 31.700 0.013 0.000 0.879 190 A N 2.245 125.091 122.820 0.042 0.000 2.364 190 A HA 0.559 4.879 4.320 0.000 0.000 0.258 190 A C 2.034 179.650 177.584 0.052 0.000 1.131 190 A CA 1.016 53.092 52.037 0.065 0.000 0.800 190 A CB -0.827 18.206 19.000 0.055 0.000 1.086 190 A HN 1.878 nan 8.150 nan 0.000 0.508 191 G N -3.069 105.760 108.800 0.049 0.000 2.220 191 G HA2 0.000 3.960 3.960 0.000 0.000 0.269 191 G HA3 0.000 3.960 3.960 0.000 0.000 0.269 191 G C 0.696 175.614 174.900 0.030 0.000 0.977 191 G CA 0.748 45.863 45.100 0.026 0.000 0.634 191 G HN 2.312 nan 8.290 nan 0.000 0.539 192 I N 0.613 121.217 120.570 0.057 0.000 2.638 192 I HA 0.868 5.038 4.170 0.000 0.000 0.286 192 I C 1.117 177.275 176.117 0.068 0.000 1.088 192 I CA 0.559 61.894 61.300 0.058 0.000 1.397 192 I CB -0.256 37.784 38.000 0.066 0.000 1.414 192 I HN 1.285 nan 8.210 nan 0.000 0.566 193 T N 3.104 117.686 114.554 0.046 0.000 2.907 193 T HA 0.636 4.986 4.350 0.000 0.000 0.298 193 T C 1.611 176.356 174.700 0.074 0.000 1.017 193 T CA 0.260 62.383 62.100 0.038 0.000 1.118 193 T CB 0.433 69.313 68.868 0.021 0.000 0.948 193 T HN 2.364 nan 8.240 nan 0.000 0.531 194 L N 1.948 123.223 121.223 0.087 0.000 2.211 194 L HA 0.052 4.392 4.340 0.000 0.000 0.216 194 L C 3.030 179.950 176.870 0.085 0.000 1.092 194 L CA 3.387 58.311 54.840 0.140 0.000 0.767 194 L CB -2.460 39.667 42.059 0.113 0.000 0.894 194 L HN 1.123 nan 8.230 nan 0.000 0.437 195 K N -0.412 120.020 120.400 0.052 0.000 2.002 195 K HA -0.052 4.268 4.320 0.000 0.000 0.209 195 K C 2.429 179.047 176.600 0.030 0.000 1.048 195 K CA 2.971 59.279 56.287 0.034 0.000 0.930 195 K CB -1.600 30.914 32.500 0.024 0.000 0.714 195 K HN 1.062 nan 8.250 nan 0.000 0.438 196 E N 0.570 120.789 120.200 0.032 0.000 2.035 196 E HA -0.088 4.262 4.350 0.000 0.000 0.204 196 E C 2.531 179.143 176.600 0.019 0.000 1.025 196 E CA 2.615 59.030 56.400 0.025 0.000 0.835 196 E CB -1.250 28.468 29.700 0.029 0.000 0.764 196 E HN 0.985 nan 8.360 nan 0.000 0.457 197 A N 0.848 123.684 122.820 0.026 0.000 1.930 197 A HA 0.024 4.344 4.320 0.000 0.000 0.217 197 A C 2.499 180.081 177.584 -0.003 0.000 1.175 197 A CA 2.260 54.300 52.037 0.004 0.000 0.627 197 A CB -1.356 17.639 19.000 -0.009 0.000 0.815 197 A HN 0.887 nan 8.150 nan 0.000 0.443 198 N N -0.600 118.108 118.700 0.014 0.000 2.272 198 N HA -0.072 4.668 4.740 0.000 0.000 0.185 198 N C 1.828 177.340 175.510 0.003 0.000 1.014 198 N CA 2.680 55.736 53.050 0.010 0.000 0.870 198 N CB -0.803 37.699 38.487 0.024 0.000 0.975 198 N HN 0.843 nan 8.380 nan 0.000 0.433 199 E N -0.278 119.924 120.200 0.004 0.000 2.102 199 E HA 0.371 4.722 4.350 0.000 0.000 0.190 199 E C 2.560 179.158 176.600 -0.004 0.000 0.971 199 E CA 1.223 57.624 56.400 0.001 0.000 0.821 199 E CB -1.360 28.342 29.700 0.004 0.000 0.777 199 E HN 1.108 nan 8.360 nan 0.000 0.460 200 I N 1.353 121.920 120.570 -0.005 0.000 2.185 200 I HA -0.005 4.165 4.170 0.000 0.000 0.246 200 I C 3.235 179.343 176.117 -0.015 0.000 1.088 200 I CA 3.109 64.403 61.300 -0.010 0.000 1.347 200 I CB -1.877 36.115 38.000 -0.013 0.000 1.041 200 I HN 0.750 nan 8.210 nan 0.000 0.415 201 L N -0.289 120.922 121.223 -0.020 0.000 2.127 201 L HA -0.064 4.276 4.340 0.000 0.000 0.211 201 L C 2.779 179.639 176.870 -0.016 0.000 1.089 201 L CA 3.660 58.486 54.840 -0.023 0.000 0.757 201 L CB -2.330 39.712 42.059 -0.027 0.000 0.899 201 L HN 0.979 nan 8.230 nan 0.000 0.434 202 Q N -0.388 119.405 119.800 -0.011 0.000 2.061 202 Q HA -0.238 4.102 4.340 0.000 0.000 0.204 202 Q C 2.593 178.588 176.000 -0.008 0.000 0.984 202 Q CA 3.755 59.553 55.803 -0.008 0.000 0.846 202 Q CB -1.242 27.493 28.738 -0.005 0.000 0.902 202 Q HN 0.943 nan 8.270 nan 0.000 0.421 203 R N 0.301 120.796 120.500 -0.008 0.000 2.148 203 R HA 0.240 4.580 4.340 0.000 0.000 0.227 203 R C 2.706 179.000 176.300 -0.010 0.000 1.103 203 R CA 1.940 58.035 56.100 -0.008 0.000 0.983 203 R CB -1.580 28.715 30.300 -0.007 0.000 0.874 203 R HN 1.061 nan 8.270 nan 0.000 0.451 204 S N -0.031 115.662 115.700 -0.013 0.000 2.584 204 S HA 0.276 4.746 4.470 0.000 0.000 0.240 204 S C 1.828 176.420 174.600 -0.013 0.000 0.975 204 S CA 1.918 60.109 58.200 -0.015 0.000 0.949 204 S CB -0.772 62.416 63.200 -0.020 0.000 0.761 204 S HN 1.520 nan 8.310 nan 0.000 0.536 205 K N -1.757 118.636 120.400 -0.011 0.000 2.948 205 K HA -0.091 4.229 4.320 0.000 0.000 0.253 205 K C 1.045 177.639 176.600 -0.011 0.000 0.970 205 K CA 2.947 59.228 56.287 -0.010 0.000 0.716 205 K CB -3.008 29.487 32.500 -0.008 0.000 1.249 205 K HN 1.629 nan 8.250 nan 0.000 0.483 206 K N -2.878 117.515 120.400 -0.013 0.000 3.399 206 K HA 0.809 5.129 4.320 0.000 0.000 0.266 206 K C 2.020 178.611 176.600 -0.015 0.000 1.604 206 K CA 1.132 57.411 56.287 -0.014 0.000 1.249 206 K CB -0.404 32.086 32.500 -0.016 0.000 2.455 206 K HN 1.487 nan 8.250 nan 0.000 0.543 207 G N -0.889 107.899 108.800 -0.020 0.000 3.686 207 G HA2 0.420 4.380 3.960 0.000 0.000 0.132 207 G HA3 0.420 4.380 3.960 0.000 0.000 0.132 207 G C 1.169 176.050 174.900 -0.032 0.000 1.319 207 G CA 1.394 46.481 45.100 -0.022 0.000 1.060 207 G HN 0.905 nan 8.290 nan 0.000 0.487 208 K N -0.764 119.613 120.400 -0.038 0.000 2.462 208 K HA 0.943 5.263 4.320 0.000 0.000 0.257 208 K C 0.147 176.707 176.600 -0.066 0.000 1.062 208 K CA 0.647 56.900 56.287 -0.057 0.000 0.923 208 K CB -0.893 31.572 32.500 -0.057 0.000 1.210 208 K HN 2.107 nan 8.250 nan 0.000 0.502 209 L N -2.336 118.833 121.223 -0.091 0.000 2.973 209 L HA 0.621 4.961 4.340 0.000 0.000 0.254 209 L C -2.257 174.541 176.870 -0.121 0.000 0.947 209 L CA -0.650 54.134 54.840 -0.093 0.000 1.064 209 L CB 0.286 42.288 42.059 -0.095 0.000 1.534 209 L HN 1.141 nan 8.230 nan 0.000 0.504 210 P HA 0.874 nan 4.420 nan 0.000 0.271 210 P C -0.035 177.208 177.300 -0.095 0.000 1.226 210 P CA 1.124 64.169 63.100 -0.091 0.000 0.765 210 P CB 0.685 32.350 31.700 -0.058 0.000 0.835 211 I N 0.827 121.326 120.570 -0.119 0.000 2.783 211 I HA 0.976 5.146 4.170 0.000 0.000 0.312 211 I C 0.395 176.486 176.117 -0.043 0.000 0.988 211 I CA -0.531 60.714 61.300 -0.093 0.000 1.182 211 I CB 0.706 38.622 38.000 -0.140 0.000 1.368 211 I HN 0.921 nan 8.210 nan 0.000 0.511 212 V N 0.981 120.886 119.914 -0.015 0.000 3.307 212 V HA 0.707 4.827 4.120 0.000 0.000 0.283 212 V C -0.113 175.987 176.094 0.010 0.000 1.618 212 V CA -0.399 61.900 62.300 -0.001 0.000 1.052 212 V CB 0.572 32.390 31.823 -0.008 0.000 1.200 212 V HN 2.185 nan 8.190 nan 0.000 0.468 213 N N -0.030 118.677 118.700 0.011 0.000 2.288 213 N HA 0.566 5.306 4.740 0.000 0.000 0.237 213 N C 1.054 176.569 175.510 0.008 0.000 1.311 213 N CA 1.187 54.245 53.050 0.013 0.000 0.909 213 N CB 0.205 38.699 38.487 0.012 0.000 1.167 213 N HN 2.296 nan 8.380 nan 0.000 0.476 214 E N -1.985 118.220 120.200 0.008 0.000 2.515 214 E HA 0.191 4.541 4.350 0.000 0.000 0.201 214 E C 1.044 177.647 176.600 0.004 0.000 1.071 214 E CA 1.228 57.632 56.400 0.006 0.000 0.880 214 E CB -1.398 28.305 29.700 0.006 0.000 0.828 214 E HN 1.021 nan 8.360 nan 0.000 0.540 215 D N -1.359 119.043 120.400 0.004 0.000 2.696 215 D HA 0.423 5.063 4.640 0.000 0.000 0.269 215 D C 0.745 177.046 176.300 0.001 0.000 1.319 215 D CA 1.057 55.059 54.000 0.003 0.000 0.826 215 D CB -1.280 39.522 40.800 0.004 0.000 1.086 215 D HN 0.841 nan 8.370 nan 0.000 0.481 216 D N -2.129 118.271 120.400 0.000 0.000 2.882 216 D HA 0.168 4.808 4.640 0.000 0.000 0.229 216 D C 0.497 176.796 176.300 -0.002 0.000 1.167 216 D CA 2.252 56.250 54.000 -0.002 0.000 0.759 216 D CB -2.338 38.460 40.800 -0.003 0.000 1.088 216 D HN 1.457 nan 8.370 nan 0.000 0.425 220 A N -1.470 121.350 122.820 -0.001 0.000 2.765 220 A HA 1.126 5.446 4.320 0.000 0.000 0.305 220 A C -0.570 176.918 177.584 -0.161 0.000 1.229 220 A CA 0.529 52.539 52.037 -0.044 0.000 0.653 220 A CB 0.393 19.407 19.000 0.024 0.000 1.375 220 A HN 2.360 nan 8.150 nan 0.000 0.540 221 I N -2.285 118.166 120.570 -0.197 0.000 3.294 221 I HA 1.018 5.188 4.170 0.000 0.000 0.311 221 I C 0.115 176.015 176.117 -0.362 0.000 1.111 221 I CA -0.614 60.534 61.300 -0.254 0.000 0.976 221 I CB 0.977 38.895 38.000 -0.138 0.000 1.260 221 I HN 2.460 nan 8.210 nan 0.000 0.474 222 I N 0.006 120.399 120.570 -0.296 0.000 2.714 222 I HA 0.937 5.107 4.170 0.000 0.000 0.290 222 I C -0.445 175.586 176.117 -0.143 0.000 1.663 222 I CA -0.545 60.609 61.300 -0.243 0.000 1.011 222 I CB 0.633 38.392 38.000 -0.401 0.000 1.462 222 I HN 2.645 nan 8.210 nan 0.000 0.476 231 R N 0.963 121.448 120.500 -0.025 0.000 4.071 231 R HA 0.563 4.903 4.340 0.000 0.000 0.220 231 R C -0.043 176.272 176.300 0.025 0.000 1.614 231 R CA 0.303 56.417 56.100 0.023 0.000 1.505 231 R CB -1.190 29.190 30.300 0.133 0.000 1.384 231 R HN 0.953 nan 8.270 nan 0.000 0.758 232 D N -1.663 118.633 120.400 -0.173 0.000 2.375 232 D HA 0.378 5.018 4.640 0.000 0.000 0.247 232 D C -0.907 175.192 176.300 -0.335 0.000 1.061 232 D CA -0.716 53.220 54.000 -0.107 0.000 0.834 232 D CB 1.047 41.798 40.800 -0.082 0.000 1.247 232 D HN 0.308 nan 8.370 nan 0.000 0.489 233 Y N 2.193 122.509 120.300 0.027 0.000 2.584 233 Y HA 0.277 4.827 4.550 0.000 0.000 0.358 233 Y C -1.545 174.373 175.900 0.029 0.000 1.028 233 Y CA -1.646 56.479 58.100 0.041 0.000 1.148 233 Y CB 1.516 40.012 38.460 0.061 0.000 1.126 233 Y HN 0.408 nan 8.280 nan 0.000 0.658 234 P HA -0.192 nan 4.420 nan 0.000 0.217 234 P C 0.846 178.187 177.300 0.068 0.000 1.148 234 P CA 1.590 64.726 63.100 0.061 0.000 0.828 234 P CB 0.604 32.317 31.700 0.022 0.000 0.783 235 L N -1.896 119.379 121.223 0.087 0.000 2.616 235 L HA 0.303 4.643 4.340 0.000 0.000 0.229 235 L C 1.441 178.357 176.870 0.077 0.000 1.110 235 L CA -0.453 54.429 54.840 0.069 0.000 0.884 235 L CB -0.554 41.538 42.059 0.055 0.000 1.115 235 L HN -0.153 nan 8.230 nan 0.000 0.481 236 A N 0.389 123.280 122.820 0.118 0.000 2.609 236 A HA 0.130 4.451 4.320 0.000 0.000 0.235 236 A C 0.418 178.023 177.584 0.035 0.000 1.092 236 A CA 0.469 52.555 52.037 0.081 0.000 0.780 236 A CB 0.036 19.085 19.000 0.082 0.000 1.031 236 A HN 0.256 nan 8.150 nan 0.000 0.515 237 S N 1.517 117.221 115.700 0.006 0.000 2.601 237 S HA 0.415 4.885 4.470 0.000 0.000 0.312 237 S C -0.170 174.418 174.600 -0.020 0.000 1.107 237 S CA -0.843 57.354 58.200 -0.006 0.000 1.129 237 S CB 0.682 63.875 63.200 -0.011 0.000 0.982 237 S HN 0.743 nan 8.310 nan 0.000 0.469 238 K N 1.206 121.597 120.400 -0.014 0.000 2.280 238 K HA 0.658 4.979 4.320 0.000 0.000 0.234 238 K C -1.006 175.579 176.600 -0.024 0.000 1.028 238 K CA -0.898 55.376 56.287 -0.021 0.000 0.882 238 K CB 0.732 33.223 32.500 -0.014 0.000 1.194 238 K HN 0.407 nan 8.250 nan 0.000 0.458 239 D N -0.609 119.774 120.400 -0.029 0.000 2.529 239 D HA 0.307 4.947 4.640 0.000 0.000 0.273 239 D C 1.124 177.409 176.300 -0.024 0.000 1.197 239 D CA -0.544 53.439 54.000 -0.030 0.000 1.070 239 D CB 0.485 41.262 40.800 -0.038 0.000 1.134 239 D HN 0.518 nan 8.370 nan 0.000 0.590 240 A N -0.313 122.494 122.820 -0.022 0.000 1.927 240 A HA -0.201 4.119 4.320 0.000 0.000 0.220 240 A C 1.576 179.148 177.584 -0.019 0.000 1.185 240 A CA 1.357 53.383 52.037 -0.018 0.000 0.639 240 A CB -0.691 18.299 19.000 -0.016 0.000 0.820 240 A HN 0.346 nan 8.150 nan 0.000 0.451 241 K N 0.074 120.461 120.400 -0.023 0.000 2.911 241 K HA 0.146 4.466 4.320 0.000 0.000 0.239 241 K C -0.433 176.150 176.600 -0.028 0.000 1.090 241 K CA -0.102 56.170 56.287 -0.024 0.000 1.225 241 K CB -0.239 32.247 32.500 -0.024 0.000 1.087 241 K HN 0.385 nan 8.250 nan 0.000 0.464 242 K N 1.022 121.407 120.400 -0.026 0.000 4.075 242 K HA -0.235 4.085 4.320 0.000 0.000 0.278 242 K C -0.785 175.797 176.600 -0.029 0.000 0.862 242 K CA 0.825 57.096 56.287 -0.027 0.000 0.762 242 K CB -1.227 31.254 32.500 -0.032 0.000 1.660 242 K HN 0.430 nan 8.250 nan 0.000 0.437 243 Q N 0.278 120.062 119.800 -0.025 0.000 2.315 243 Q HA 0.395 4.735 4.340 0.000 0.000 0.273 243 Q C -0.463 175.523 176.000 -0.023 0.000 1.053 243 Q CA -0.996 54.794 55.803 -0.021 0.000 0.817 243 Q CB 1.658 30.380 28.738 -0.027 0.000 1.326 243 Q HN 0.163 nan 8.270 nan 0.000 0.423 244 L N 3.231 124.447 121.223 -0.012 0.000 2.667 244 L HA -0.058 4.282 4.340 0.000 0.000 0.278 244 L C 0.104 176.935 176.870 -0.064 0.000 1.217 244 L CA 0.361 55.178 54.840 -0.039 0.000 0.935 244 L CB -0.415 41.611 42.059 -0.055 0.000 1.193 244 L HN 0.483 nan 8.230 nan 0.000 0.493 245 L N 3.592 124.771 121.223 -0.073 0.000 2.483 245 L HA 0.132 4.472 4.340 0.000 0.000 0.275 245 L C 0.223 177.010 176.870 -0.139 0.000 1.220 245 L CA 0.273 55.054 54.840 -0.098 0.000 0.833 245 L CB 0.800 42.807 42.059 -0.086 0.000 1.102 245 L HN 0.701 nan 8.230 nan 0.000 0.490 246 C N 1.701 120.889 119.300 -0.187 0.000 3.090 246 C HA 0.822 5.283 4.460 0.000 0.000 0.347 246 C C 0.074 174.846 174.990 -0.363 0.000 1.147 246 C CA -0.113 58.756 59.018 -0.249 0.000 1.305 246 C CB 0.825 28.451 27.740 -0.191 0.000 1.692 246 C HN 0.952 nan 8.230 nan 0.000 0.506 247 G N 1.964 110.417 108.800 -0.578 0.000 2.816 247 G HA2 1.022 4.982 3.960 0.000 0.000 0.288 247 G HA3 1.022 4.982 3.960 0.000 0.000 0.288 247 G C -1.082 173.477 174.900 -0.570 0.000 1.334 247 G CA -0.047 44.573 45.100 -0.799 0.000 0.978 247 G HN 1.920 nan 8.290 nan 0.000 0.493 248 A N -1.585 121.026 122.820 -0.349 0.000 2.599 248 A HA 0.859 5.179 4.320 0.000 0.000 0.294 248 A C -0.574 177.049 177.584 0.065 0.000 1.055 248 A CA 0.122 52.110 52.037 -0.083 0.000 0.683 248 A CB 0.961 19.888 19.000 -0.122 0.000 1.278 248 A HN 2.209 nan 8.150 nan 0.000 0.412 249 A N 0.997 123.842 122.820 0.040 0.000 2.312 249 A HA 0.896 5.216 4.320 0.000 0.000 0.328 249 A C 0.024 177.568 177.584 -0.067 0.000 1.158 249 A CA -0.075 51.937 52.037 -0.042 0.000 0.821 249 A CB 0.208 19.091 19.000 -0.196 0.000 1.170 249 A HN 2.033 nan 8.150 nan 0.000 0.490 250 I N -1.466 119.188 120.570 0.139 0.000 3.343 250 I HA 0.923 5.093 4.170 0.000 0.000 0.315 250 I C 0.285 176.662 176.117 0.434 0.000 1.153 250 I CA -1.120 60.444 61.300 0.439 0.000 0.952 250 I CB 1.770 39.904 38.000 0.225 0.000 1.287 250 I HN 0.678 nan 8.210 nan 0.000 0.472 251 G N -0.013 108.985 108.800 0.329 0.000 2.568 251 G HA2 0.487 4.447 3.960 0.000 0.000 0.293 251 G HA3 0.487 4.447 3.960 0.000 0.000 0.293 251 G C 0.312 175.344 174.900 0.220 0.000 1.347 251 G CA 0.146 45.410 45.100 0.273 0.000 1.039 251 G HN 0.863 nan 8.290 nan 0.000 0.523 252 T N -3.165 111.498 114.554 0.181 0.000 3.085 252 T HA 0.289 4.639 4.350 0.000 0.000 0.264 252 T C 0.525 175.235 174.700 0.018 0.000 1.019 252 T CA -0.198 61.965 62.100 0.105 0.000 0.910 252 T CB -0.366 68.556 68.868 0.091 0.000 1.059 252 T HN 0.455 nan 8.240 nan 0.000 0.542 253 H N 1.564 120.655 119.070 0.035 0.000 2.597 253 H HA 0.261 4.817 4.556 0.000 0.000 0.370 253 H C 1.061 176.412 175.328 0.038 0.000 1.281 253 H CA -0.551 55.494 56.048 -0.006 0.000 1.422 253 H CB 0.996 30.738 29.762 -0.032 0.000 1.524 253 H HN 0.085 nan 8.280 nan 0.000 0.607 254 E N 1.401 121.693 120.200 0.153 0.000 2.033 254 E HA -0.173 4.177 4.350 0.000 0.000 0.199 254 E C 1.450 178.133 176.600 0.138 0.000 1.011 254 E CA 1.530 57.994 56.400 0.107 0.000 0.815 254 E CB -0.561 29.178 29.700 0.064 0.000 0.755 254 E HN 0.632 nan 8.360 nan 0.000 0.451 255 D N 1.291 121.768 120.400 0.128 0.000 2.254 255 D HA -0.185 4.455 4.640 0.000 0.000 0.201 255 D C 1.295 177.709 176.300 0.190 0.000 0.998 255 D CA 1.347 55.430 54.000 0.138 0.000 0.885 255 D CB -0.303 40.546 40.800 0.083 0.000 0.915 255 D HN 0.308 nan 8.370 nan 0.000 0.460 256 D N 0.338 120.845 120.400 0.179 0.000 2.224 256 D HA -0.083 4.558 4.640 0.000 0.000 0.205 256 D C 1.671 178.099 176.300 0.213 0.000 0.965 256 D CA 0.636 54.743 54.000 0.179 0.000 0.852 256 D CB -0.001 40.910 40.800 0.184 0.000 0.947 256 D HN 0.282 nan 8.370 nan 0.000 0.494 257 K N 0.171 120.731 120.400 0.266 0.000 2.147 257 K HA -0.187 4.133 4.320 0.000 0.000 0.205 257 K C 2.046 178.847 176.600 0.334 0.000 1.049 257 K CA 0.841 57.347 56.287 0.365 0.000 0.936 257 K CB -0.155 32.562 32.500 0.360 0.000 0.722 257 K HN 0.180 nan 8.250 nan 0.000 0.446 258 Y N 1.697 122.088 120.300 0.152 0.000 2.130 258 Y HA -0.139 4.411 4.550 0.000 0.000 0.287 258 Y C 2.367 178.327 175.900 0.100 0.000 1.124 258 Y CA 1.326 59.496 58.100 0.117 0.000 1.118 258 Y CB -0.434 38.074 38.460 0.081 0.000 0.994 258 Y HN -0.122 nan 8.280 nan 0.000 0.497 259 R N 0.489 120.920 120.500 -0.116 0.000 2.112 259 R HA -0.262 4.078 4.340 0.000 0.000 0.242 259 R C 2.363 178.577 176.300 -0.144 0.000 1.137 259 R CA 2.310 58.282 56.100 -0.214 0.000 0.944 259 R CB -0.923 29.369 30.300 -0.014 0.000 0.857 259 R HN 0.560 nan 8.270 nan 0.000 0.435 260 L N 1.327 122.541 121.223 -0.015 0.000 1.971 260 L HA -0.225 4.115 4.340 0.000 0.000 0.215 260 L C 1.533 178.350 176.870 -0.088 0.000 1.072 260 L CA 2.520 57.349 54.840 -0.019 0.000 0.758 260 L CB -0.724 41.380 42.059 0.075 0.000 0.889 260 L HN 0.189 nan 8.230 nan 0.000 0.433 261 D N -0.165 120.237 120.400 0.004 0.000 2.126 261 D HA -0.246 4.394 4.640 0.000 0.000 0.190 261 D C 2.277 178.516 176.300 -0.103 0.000 1.001 261 D CA 2.183 56.200 54.000 0.028 0.000 0.841 261 D CB -0.426 40.477 40.800 0.173 0.000 0.949 261 D HN 0.406 nan 8.370 nan 0.000 0.446 262 L N 0.058 121.160 121.223 -0.202 0.000 2.021 262 L HA -0.231 4.109 4.340 0.000 0.000 0.215 262 L C 2.583 179.355 176.870 -0.164 0.000 1.074 262 L CA 0.968 55.683 54.840 -0.208 0.000 0.760 262 L CB -0.590 41.271 42.059 -0.329 0.000 0.889 262 L HN 0.161 nan 8.230 nan 0.000 0.433 263 L N -0.457 120.659 121.223 -0.178 0.000 2.012 263 L HA -0.242 4.098 4.340 0.000 0.000 0.210 263 L C 2.952 179.702 176.870 -0.200 0.000 1.073 263 L CA 1.337 56.075 54.840 -0.169 0.000 0.748 263 L CB -0.810 41.156 42.059 -0.156 0.000 0.891 263 L HN 0.286 nan 8.230 nan 0.000 0.431 264 A N -0.301 122.353 122.820 -0.276 0.000 1.892 264 A HA -0.310 4.010 4.320 0.000 0.000 0.218 264 A C 2.177 179.617 177.584 -0.240 0.000 1.188 264 A CA 2.066 53.868 52.037 -0.392 0.000 0.631 264 A CB -0.622 17.912 19.000 -0.776 0.000 0.822 264 A HN 0.520 nan 8.150 nan 0.000 0.447 265 Q N -1.004 118.700 119.800 -0.160 0.000 2.224 265 Q HA 0.034 4.374 4.340 0.000 0.000 0.203 265 Q C 2.171 178.123 176.000 -0.079 0.000 0.970 265 Q CA 1.104 56.855 55.803 -0.086 0.000 0.865 265 Q CB -0.319 28.393 28.738 -0.043 0.000 0.922 265 Q HN 0.696 nan 8.270 nan 0.000 0.445 266 A N -0.022 122.739 122.820 -0.099 0.000 2.168 266 A HA 0.211 4.531 4.320 0.000 0.000 0.215 266 A C 1.462 178.993 177.584 -0.088 0.000 1.152 266 A CA 0.953 52.939 52.037 -0.084 0.000 0.716 266 A CB -0.267 18.676 19.000 -0.094 0.000 0.794 266 A HN 0.454 nan 8.150 nan 0.000 0.465 267 G N -1.717 107.019 108.800 -0.108 0.000 2.135 267 G HA2 -0.115 3.845 3.960 0.000 0.000 0.183 267 G HA3 -0.115 3.845 3.960 0.000 0.000 0.183 267 G C 0.179 175.005 174.900 -0.124 0.000 1.004 267 G CA 0.025 45.063 45.100 -0.103 0.000 0.677 267 G HN 0.913 nan 8.290 nan 0.000 0.512 268 V N 0.883 120.704 119.914 -0.155 0.000 2.655 268 V HA 0.264 4.384 4.120 0.000 0.000 0.300 268 V C 1.267 177.260 176.094 -0.169 0.000 1.044 268 V CA 0.912 63.107 62.300 -0.175 0.000 1.095 268 V CB 0.924 32.632 31.823 -0.192 0.000 0.952 268 V HN 0.374 nan 8.190 nan 0.000 0.485 269 D N 3.606 123.903 120.400 -0.172 0.000 2.240 269 D HA 0.073 4.713 4.640 0.000 0.000 0.206 269 D C 0.150 176.372 176.300 -0.132 0.000 0.963 269 D CA 1.063 54.979 54.000 -0.139 0.000 0.863 269 D CB 0.635 41.359 40.800 -0.127 0.000 0.973 269 D HN 0.491 nan 8.370 nan 0.000 0.501 270 V N -1.309 118.498 119.914 -0.178 0.000 2.932 270 V HA 0.577 4.697 4.120 0.000 0.000 0.307 270 V C -0.668 175.352 176.094 -0.124 0.000 1.147 270 V CA -1.065 61.164 62.300 -0.119 0.000 0.951 270 V CB 2.489 34.270 31.823 -0.070 0.000 1.031 270 V HN -0.248 nan 8.190 nan 0.000 0.426 271 V N 3.827 123.733 119.914 -0.013 0.000 2.444 271 V HA 0.573 4.693 4.120 0.000 0.000 0.294 271 V C -0.159 176.018 176.094 0.138 0.000 1.022 271 V CA -0.609 61.712 62.300 0.035 0.000 0.850 271 V CB 1.771 33.592 31.823 -0.005 0.000 0.992 271 V HN 0.965 nan 8.190 nan 0.000 0.426 272 V N 7.254 127.308 119.914 0.233 0.000 2.370 272 V HA 0.466 4.586 4.120 0.000 0.000 0.279 272 V C 0.070 176.227 176.094 0.105 0.000 1.029 272 V CA -0.447 61.959 62.300 0.178 0.000 0.870 272 V CB 1.283 33.189 31.823 0.138 0.000 0.984 272 V HN 0.756 nan 8.190 nan 0.000 0.451 273 L N 6.930 128.207 121.223 0.090 0.000 2.536 273 L HA 0.229 4.569 4.340 0.000 0.000 0.282 273 L C 0.761 177.688 176.870 0.095 0.000 1.174 273 L CA 0.060 54.962 54.840 0.104 0.000 0.989 273 L CB -0.163 41.956 42.059 0.100 0.000 1.311 273 L HN 0.688 nan 8.230 nan 0.000 0.455 274 D N 3.267 123.731 120.400 0.107 0.000 2.389 274 D HA 0.034 4.674 4.640 0.000 0.000 0.263 274 D C -0.373 176.011 176.300 0.140 0.000 1.255 274 D CA 0.586 54.645 54.000 0.098 0.000 0.914 274 D CB 0.804 41.644 40.800 0.066 0.000 1.116 274 D HN 0.474 nan 8.370 nan 0.000 0.502 275 S N 1.869 117.628 115.700 0.098 0.000 2.556 275 S HA 0.155 4.625 4.470 0.000 0.000 0.280 275 S C 0.878 175.523 174.600 0.074 0.000 1.141 275 S CA -0.060 58.201 58.200 0.101 0.000 0.883 275 S CB 1.132 64.395 63.200 0.105 0.000 1.103 275 S HN 0.427 nan 8.310 nan 0.000 0.453 276 S N 2.829 118.575 115.700 0.075 0.000 2.383 276 S HA 0.074 4.544 4.470 0.000 0.000 0.227 276 S C 0.611 175.241 174.600 0.050 0.000 1.026 276 S CA 0.701 58.936 58.200 0.059 0.000 0.981 276 S CB -0.177 63.058 63.200 0.059 0.000 0.818 276 S HN 0.643 nan 8.310 nan 0.000 0.472 277 Q N 0.878 120.713 119.800 0.058 0.000 2.454 277 Q HA 0.468 4.808 4.340 0.000 0.000 0.255 277 Q C 0.400 176.433 176.000 0.055 0.000 1.034 277 Q CA -0.038 55.794 55.803 0.048 0.000 0.736 277 Q CB 1.212 29.980 28.738 0.049 0.000 1.210 277 Q HN 0.475 nan 8.270 nan 0.000 0.500 278 G N 2.746 111.571 108.800 0.041 0.000 2.813 278 G HA2 -0.153 3.807 3.960 0.000 0.000 0.209 278 G HA3 -0.153 3.807 3.960 0.000 0.000 0.209 278 G C 0.716 175.630 174.900 0.024 0.000 1.150 278 G CA -0.068 45.058 45.100 0.043 0.000 0.785 278 G HN 0.432 nan 8.290 nan 0.000 0.535 279 N N 1.166 119.869 118.700 0.006 0.000 3.303 279 N HA 0.177 4.918 4.740 0.000 0.000 0.304 279 N C 0.018 175.498 175.510 -0.050 0.000 1.302 279 N CA -0.200 52.836 53.050 -0.022 0.000 1.213 279 N CB -0.050 38.420 38.487 -0.029 0.000 1.481 279 N HN 0.165 nan 8.380 nan 0.000 0.546 280 S N -0.073 115.592 115.700 -0.059 0.000 2.600 280 S HA 0.347 4.817 4.470 0.000 0.000 0.300 280 S C 1.038 175.479 174.600 -0.264 0.000 1.087 280 S CA -0.894 57.201 58.200 -0.175 0.000 0.965 280 S CB 1.237 64.398 63.200 -0.065 0.000 1.089 280 S HN 0.127 nan 8.310 nan 0.000 0.496 281 I N 0.676 120.937 120.570 -0.515 0.000 2.423 281 I HA -0.035 4.135 4.170 0.000 0.000 0.254 281 I C 1.211 177.162 176.117 -0.277 0.000 1.151 281 I CA 1.225 62.279 61.300 -0.410 0.000 1.421 281 I CB -0.787 36.921 38.000 -0.486 0.000 1.079 281 I HN 0.702 nan 8.210 nan 0.000 0.431 282 F N 0.215 120.151 119.950 -0.023 0.000 2.084 282 F HA -0.163 4.364 4.527 0.000 0.000 0.296 282 F C 2.611 178.407 175.800 -0.006 0.000 1.111 282 F CA 1.282 59.262 58.000 -0.033 0.000 1.224 282 F CB -1.609 37.344 39.000 -0.079 0.000 0.991 282 F HN 0.084 nan 8.300 nan 0.000 0.471 283 Q N 0.360 120.254 119.800 0.157 0.000 2.124 283 Q HA -0.141 4.199 4.340 0.000 0.000 0.202 283 Q C 2.509 178.554 176.000 0.074 0.000 0.977 283 Q CA 1.387 57.255 55.803 0.108 0.000 0.850 283 Q CB -0.502 28.282 28.738 0.077 0.000 0.901 283 Q HN 0.472 nan 8.270 nan 0.000 0.429 284 I N 1.449 122.037 120.570 0.030 0.000 2.076 284 I HA -0.340 3.830 4.170 0.000 0.000 0.237 284 I C 1.821 177.967 176.117 0.048 0.000 1.059 284 I CA 1.222 62.532 61.300 0.017 0.000 1.317 284 I CB -0.454 37.532 38.000 -0.023 0.000 1.037 284 I HN 0.186 nan 8.210 nan 0.000 0.398 285 N N 0.517 119.250 118.700 0.056 0.000 2.149 285 N HA -0.236 4.504 4.740 0.000 0.000 0.188 285 N C 1.703 177.300 175.510 0.145 0.000 1.019 285 N CA 1.385 54.484 53.050 0.082 0.000 0.857 285 N CB -0.475 38.055 38.487 0.072 0.000 0.997 285 N HN 0.266 nan 8.380 nan 0.000 0.426 286 M N 0.563 120.259 119.600 0.160 0.000 2.117 286 M HA -0.044 4.436 4.480 0.000 0.000 0.262 286 M C 1.478 177.890 176.300 0.187 0.000 1.065 286 M CA 1.139 56.570 55.300 0.219 0.000 1.114 286 M CB -0.232 32.477 32.600 0.182 0.000 1.361 286 M HN -0.008 nan 8.290 nan 0.000 0.408 287 I N 0.233 120.875 120.570 0.121 0.000 2.072 287 I HA -0.313 3.858 4.170 0.000 0.000 0.235 287 I C 2.141 178.310 176.117 0.087 0.000 1.058 287 I CA 1.613 62.962 61.300 0.082 0.000 1.320 287 I CB -1.470 36.562 38.000 0.053 0.000 1.047 287 I HN 0.333 nan 8.210 nan 0.000 0.397 288 K N -0.214 120.238 120.400 0.088 0.000 2.097 288 K HA -0.304 4.016 4.320 0.000 0.000 0.214 288 K C 2.151 178.835 176.600 0.139 0.000 1.052 288 K CA 2.230 58.570 56.287 0.087 0.000 0.932 288 K CB -0.676 31.869 32.500 0.074 0.000 0.716 288 K HN 0.262 nan 8.250 nan 0.000 0.455 289 Y N 1.789 122.104 120.300 0.025 0.000 2.006 289 Y HA -0.269 4.281 4.550 0.000 0.000 0.266 289 Y C 1.958 177.869 175.900 0.019 0.000 1.133 289 Y CA 1.450 59.560 58.100 0.018 0.000 1.098 289 Y CB -0.928 37.555 38.460 0.038 0.000 0.969 289 Y HN -0.042 nan 8.280 nan 0.000 0.482 290 I N 0.395 120.797 120.570 -0.280 0.000 2.113 290 I HA -0.415 3.755 4.170 0.000 0.000 0.242 290 I C 2.503 178.568 176.117 -0.086 0.000 1.064 290 I CA 2.220 63.349 61.300 -0.285 0.000 1.320 290 I CB -0.644 37.300 38.000 -0.093 0.000 1.028 290 I HN 0.185 nan 8.210 nan 0.000 0.406 291 K N 1.052 121.443 120.400 -0.015 0.000 2.089 291 K HA -0.275 4.045 4.320 0.000 0.000 0.210 291 K C 1.773 178.371 176.600 -0.002 0.000 1.048 291 K CA 2.070 58.362 56.287 0.009 0.000 0.926 291 K CB -0.338 32.174 32.500 0.022 0.000 0.714 291 K HN 0.475 nan 8.250 nan 0.000 0.448 292 D N -0.098 120.297 120.400 -0.008 0.000 2.096 292 D HA -0.180 4.460 4.640 0.000 0.000 0.207 292 D C 1.811 178.062 176.300 -0.082 0.000 0.976 292 D CA 1.402 55.395 54.000 -0.011 0.000 0.875 292 D CB -0.174 40.649 40.800 0.039 0.000 1.009 292 D HN 0.165 nan 8.370 nan 0.000 0.449 293 K N -0.960 119.339 120.400 -0.168 0.000 2.077 293 K HA -0.224 4.096 4.320 0.000 0.000 0.213 293 K C 0.187 176.459 176.600 -0.546 0.000 1.051 293 K CA 1.428 57.465 56.287 -0.418 0.000 0.929 293 K CB -0.236 31.852 32.500 -0.687 0.000 0.715 293 K HN 0.236 nan 8.250 nan 0.000 0.451 294 Y N -0.470 119.774 120.300 -0.093 0.000 2.919 294 Y HA 0.295 4.845 4.550 0.000 0.000 0.341 294 Y C -2.151 173.717 175.900 -0.053 0.000 1.045 294 Y CA -2.761 55.296 58.100 -0.073 0.000 1.218 294 Y CB 1.370 39.769 38.460 -0.102 0.000 1.137 294 Y HN 0.111 nan 8.280 nan 0.000 0.577 295 P HA -0.106 nan 4.420 nan 0.000 0.228 295 P C 0.662 177.989 177.300 0.045 0.000 1.151 295 P CA 1.321 64.448 63.100 0.045 0.000 0.770 295 P CB 0.320 32.036 31.700 0.027 0.000 0.786 296 N N -0.844 117.892 118.700 0.060 0.000 2.458 296 N HA 0.207 4.947 4.740 0.000 0.000 0.274 296 N C -1.097 174.418 175.510 0.010 0.000 1.242 296 N CA -0.170 52.897 53.050 0.029 0.000 0.904 296 N CB -0.159 38.342 38.487 0.024 0.000 1.206 296 N HN -0.078 nan 8.380 nan 0.000 0.510 297 L N 0.721 121.955 121.223 0.018 0.000 2.439 297 L HA 0.456 4.796 4.340 0.000 0.000 0.270 297 L C -1.180 175.689 176.870 -0.002 0.000 0.972 297 L CA -0.570 54.261 54.840 -0.015 0.000 0.836 297 L CB 1.592 43.630 42.059 -0.036 0.000 1.255 297 L HN 0.018 nan 8.230 nan 0.000 0.404 298 Q N 3.775 123.569 119.800 -0.009 0.000 2.296 298 Q HA 0.423 4.763 4.340 0.000 0.000 0.262 298 Q C -0.853 175.161 176.000 0.023 0.000 0.981 298 Q CA -0.186 55.623 55.803 0.010 0.000 0.905 298 Q CB 1.868 30.614 28.738 0.013 0.000 1.186 298 Q HN 0.473 nan 8.270 nan 0.000 0.399 299 V N 4.588 124.523 119.914 0.034 0.000 2.459 299 V HA 0.453 4.573 4.120 0.000 0.000 0.295 299 V C 0.222 176.350 176.094 0.057 0.000 1.029 299 V CA -0.631 61.697 62.300 0.046 0.000 0.874 299 V CB 1.621 33.467 31.823 0.038 0.000 0.985 299 V HN 0.614 nan 8.190 nan 0.000 0.438 300 I N 3.932 124.549 120.570 0.078 0.000 2.330 300 I HA 0.445 4.615 4.170 0.000 0.000 0.289 300 I C 1.054 177.201 176.117 0.050 0.000 1.001 300 I CA -0.207 61.133 61.300 0.067 0.000 1.193 300 I CB 1.463 39.515 38.000 0.087 0.000 1.345 300 I HN 0.760 nan 8.210 nan 0.000 0.461 301 G N 4.350 113.171 108.800 0.035 0.000 2.491 301 G HA2 0.366 4.326 3.960 0.000 0.000 0.242 301 G HA3 0.366 4.326 3.960 0.000 0.000 0.242 301 G C 0.625 175.542 174.900 0.029 0.000 1.266 301 G CA -0.233 44.886 45.100 0.033 0.000 0.844 301 G HN 0.783 nan 8.290 nan 0.000 0.571 302 G N 0.759 109.583 108.800 0.040 0.000 3.014 302 G HA2 -0.054 3.906 3.960 0.000 0.000 0.239 302 G HA3 -0.054 3.906 3.960 0.000 0.000 0.239 302 G C 0.341 175.257 174.900 0.026 0.000 1.249 302 G CA -0.265 44.860 45.100 0.042 0.000 0.867 302 G HN 0.697 nan 8.290 nan 0.000 0.607 303 N N -0.716 118.000 118.700 0.027 0.000 2.468 303 N HA 0.340 5.080 4.740 0.000 0.000 0.265 303 N C 0.402 175.922 175.510 0.016 0.000 1.199 303 N CA 0.174 53.234 53.050 0.018 0.000 0.928 303 N CB 1.286 39.786 38.487 0.020 0.000 1.059 303 N HN 0.607 nan 8.380 nan 0.000 0.467 304 V N 0.190 120.110 119.914 0.011 0.000 3.155 304 V HA 0.767 4.887 4.120 0.000 0.000 0.313 304 V C 0.412 176.509 176.094 0.005 0.000 1.162 304 V CA -0.757 61.547 62.300 0.007 0.000 1.048 304 V CB 1.867 33.693 31.823 0.005 0.000 1.092 304 V HN 0.377 nan 8.190 nan 0.000 0.447 305 V N -2.260 117.654 119.914 -0.000 0.000 3.686 305 V HA 0.475 4.595 4.120 0.000 0.000 0.299 305 V C 0.253 176.345 176.094 -0.003 0.000 1.607 305 V CA 0.745 63.045 62.300 -0.000 0.000 1.172 305 V CB -0.552 31.270 31.823 -0.002 0.000 0.972 305 V HN 1.483 nan 8.190 nan 0.000 0.442 306 T N -3.364 111.181 114.554 -0.014 0.000 2.804 306 T HA 0.860 5.210 4.350 0.000 0.000 0.290 306 T C 0.876 175.539 174.700 -0.063 0.000 1.099 306 T CA 0.202 62.282 62.100 -0.033 0.000 1.011 306 T CB 1.882 70.722 68.868 -0.046 0.000 1.291 306 T HN 0.654 nan 8.240 nan 0.000 0.523 307 A N 0.093 122.834 122.820 -0.132 0.000 1.943 307 A HA 0.552 4.872 4.320 0.000 0.000 0.213 307 A C 2.494 179.852 177.584 -0.377 0.000 1.181 307 A CA 1.158 53.012 52.037 -0.305 0.000 0.653 307 A CB -1.341 17.363 19.000 -0.493 0.000 0.833 307 A HN 1.300 nan 8.150 nan 0.000 0.451 308 A N -0.326 122.344 122.820 -0.251 0.000 1.940 308 A HA -0.247 4.073 4.320 0.000 0.000 0.219 308 A C 2.117 179.622 177.584 -0.132 0.000 1.176 308 A CA 1.839 53.762 52.037 -0.190 0.000 0.631 308 A CB -0.496 18.432 19.000 -0.120 0.000 0.814 308 A HN 0.647 nan 8.150 nan 0.000 0.446 309 Q N -1.040 118.701 119.800 -0.098 0.000 1.994 309 Q HA -0.025 4.315 4.340 0.000 0.000 0.198 309 Q C 2.539 178.511 176.000 -0.045 0.000 0.976 309 Q CA 1.177 56.945 55.803 -0.059 0.000 0.828 309 Q CB -0.364 28.352 28.738 -0.036 0.000 0.894 309 Q HN 0.658 nan 8.270 nan 0.000 0.432 310 A N 1.635 124.437 122.820 -0.029 0.000 1.948 310 A HA -0.293 4.027 4.320 0.000 0.000 0.220 310 A C 1.971 179.575 177.584 0.034 0.000 1.177 310 A CA 1.861 53.916 52.037 0.031 0.000 0.636 310 A CB -0.592 18.486 19.000 0.130 0.000 0.815 310 A HN 0.269 nan 8.150 nan 0.000 0.449 311 K N -0.079 120.332 120.400 0.018 0.000 1.988 311 K HA -0.279 4.041 4.320 0.000 0.000 0.221 311 K C 1.855 178.422 176.600 -0.055 0.000 1.053 311 K CA 2.159 58.468 56.287 0.036 0.000 0.959 311 K CB -0.519 31.955 32.500 -0.043 0.000 0.728 311 K HN 0.719 nan 8.250 nan 0.000 0.447 312 N N 0.649 119.317 118.700 -0.053 0.000 2.023 312 N HA -0.249 4.491 4.740 0.000 0.000 0.200 312 N C 2.061 177.540 175.510 -0.053 0.000 1.048 312 N CA 1.890 54.909 53.050 -0.052 0.000 0.872 312 N CB -0.411 38.046 38.487 -0.049 0.000 1.070 312 N HN 0.132 nan 8.380 nan 0.000 0.441 313 L N 1.005 122.204 121.223 -0.040 0.000 2.064 313 L HA -0.241 4.099 4.340 0.000 0.000 0.216 313 L C 2.365 179.205 176.870 -0.050 0.000 1.077 313 L CA 1.212 56.034 54.840 -0.030 0.000 0.766 313 L CB -0.507 41.544 42.059 -0.014 0.000 0.890 313 L HN 0.305 nan 8.230 nan 0.000 0.435 314 I N -0.474 120.040 120.570 -0.093 0.000 2.252 314 I HA -0.281 3.889 4.170 0.000 0.000 0.245 314 I C 2.070 178.094 176.117 -0.154 0.000 1.102 314 I CA 1.233 62.435 61.300 -0.162 0.000 1.385 314 I CB -0.353 37.432 38.000 -0.357 0.000 1.064 314 I HN 0.318 nan 8.210 nan 0.000 0.414 315 D N 1.105 121.419 120.400 -0.144 0.000 2.178 315 D HA -0.103 4.537 4.640 0.000 0.000 0.202 315 D C 2.199 178.471 176.300 -0.046 0.000 0.974 315 D CA 1.319 55.263 54.000 -0.093 0.000 0.841 315 D CB -0.061 40.695 40.800 -0.073 0.000 0.953 315 D HN 0.322 nan 8.370 nan 0.000 0.478 316 A N 0.103 122.901 122.820 -0.037 0.000 2.015 316 A HA 0.188 4.508 4.320 0.000 0.000 0.219 316 A C 1.920 179.502 177.584 -0.002 0.000 1.163 316 A CA 1.964 53.994 52.037 -0.011 0.000 0.646 316 A CB -0.150 18.849 19.000 -0.003 0.000 0.806 316 A HN 0.351 nan 8.150 nan 0.000 0.448 317 G N -1.966 106.826 108.800 -0.014 0.000 2.273 317 G HA2 -0.001 3.959 3.960 0.000 0.000 0.162 317 G HA3 -0.001 3.959 3.960 0.000 0.000 0.162 317 G C 0.383 175.283 174.900 0.001 0.000 1.006 317 G CA 0.200 45.297 45.100 -0.004 0.000 0.704 317 G HN 1.586 nan 8.290 nan 0.000 0.487 318 V N -1.166 118.746 119.914 -0.002 0.000 3.083 318 V HA 0.303 4.423 4.120 0.000 0.000 0.303 318 V C 0.687 176.787 176.094 0.010 0.000 1.151 318 V CA 1.268 63.573 62.300 0.009 0.000 1.275 318 V CB 0.866 32.693 31.823 0.006 0.000 0.950 318 V HN 0.148 nan 8.190 nan 0.000 0.506 319 D N 2.061 122.474 120.400 0.022 0.000 2.433 319 D HA 0.565 5.205 4.640 0.000 0.000 0.211 319 D C 0.397 176.715 176.300 0.030 0.000 1.114 319 D CA 1.115 55.130 54.000 0.024 0.000 0.837 319 D CB 1.230 42.046 40.800 0.027 0.000 0.984 319 D HN 1.114 nan 8.370 nan 0.000 0.505 320 A N 0.294 123.132 122.820 0.030 0.000 2.569 320 A HA 0.556 4.876 4.320 0.000 0.000 0.292 320 A C -1.939 175.660 177.584 0.025 0.000 1.032 320 A CA -0.644 51.412 52.037 0.031 0.000 0.669 320 A CB 0.598 19.624 19.000 0.043 0.000 1.290 320 A HN 0.041 nan 8.150 nan 0.000 0.422 321 L N 0.856 122.092 121.223 0.021 0.000 2.342 321 L HA 0.705 5.045 4.340 0.000 0.000 0.271 321 L C 0.405 177.277 176.870 0.003 0.000 1.008 321 L CA -0.630 54.219 54.840 0.016 0.000 0.818 321 L CB 2.057 44.132 42.059 0.026 0.000 1.296 321 L HN 0.780 nan 8.230 nan 0.000 0.427 322 R N 2.267 122.763 120.500 -0.006 0.000 2.272 322 R HA 0.521 4.861 4.340 0.000 0.000 0.323 322 R C -1.429 174.865 176.300 -0.009 0.000 1.002 322 R CA -0.490 55.594 56.100 -0.027 0.000 0.900 322 R CB 1.187 31.456 30.300 -0.053 0.000 1.151 322 R HN 0.421 nan 8.270 nan 0.000 0.507 323 V N 3.152 123.067 119.914 0.001 0.000 2.509 323 V HA 0.757 4.877 4.120 0.000 0.000 0.284 323 V C 0.575 176.674 176.094 0.009 0.000 1.047 323 V CA -0.052 62.253 62.300 0.009 0.000 0.952 323 V CB 1.466 33.299 31.823 0.018 0.000 0.988 323 V HN 0.991 nan 8.190 nan 0.000 0.469 324 G N 4.321 113.124 108.800 0.006 0.000 2.277 324 G HA2 0.421 4.381 3.960 0.000 0.000 0.272 324 G HA3 0.421 4.381 3.960 0.000 0.000 0.272 324 G C -1.369 173.536 174.900 0.009 0.000 1.692 324 G CA -0.350 44.754 45.100 0.007 0.000 0.926 324 G HN 1.073 nan 8.290 nan 0.000 0.720 325 M N 2.069 121.674 119.600 0.008 0.000 2.431 325 M HA 0.521 5.001 4.480 0.000 0.000 0.213 325 M C 0.306 176.613 176.300 0.012 0.000 0.955 325 M CA 1.037 56.346 55.300 0.014 0.000 0.844 325 M CB 1.009 33.617 32.600 0.013 0.000 2.440 325 M HN 2.805 nan 8.290 nan 0.000 0.434 326 G N 2.493 111.305 108.800 0.021 0.000 2.303 326 G HA2 -0.066 3.894 3.960 0.000 0.000 0.260 326 G HA3 -0.066 3.894 3.960 0.000 0.000 0.260 326 G C -0.639 174.272 174.900 0.019 0.000 1.106 326 G CA 0.412 45.524 45.100 0.020 0.000 0.900 326 G HN 1.155 nan 8.290 nan 0.000 0.495 327 S N -1.316 114.400 115.700 0.028 0.000 2.537 327 S HA 0.908 5.378 4.470 0.000 0.000 0.271 327 S C 0.724 175.354 174.600 0.050 0.000 1.148 327 S CA 1.278 59.499 58.200 0.034 0.000 0.868 327 S CB 1.315 64.526 63.200 0.018 0.000 1.115 327 S HN 2.502 nan 8.310 nan 0.000 0.461 328 G N 2.788 111.626 108.800 0.063 0.000 2.498 328 G HA2 -0.157 3.803 3.960 0.000 0.000 0.245 328 G HA3 -0.157 3.803 3.960 0.000 0.000 0.245 328 G C -0.270 174.661 174.900 0.052 0.000 1.204 328 G CA -0.132 45.005 45.100 0.062 0.000 0.933 328 G HN 1.758 nan 8.290 nan 0.000 0.574 329 S N 0.246 115.973 115.700 0.044 0.000 2.586 329 S HA 0.706 5.176 4.470 0.000 0.000 0.274 329 S C 0.537 175.199 174.600 0.105 0.000 1.281 329 S CA -0.283 57.951 58.200 0.058 0.000 1.035 329 S CB 1.417 64.617 63.200 -0.000 0.000 0.962 329 S HN 0.684 nan 8.310 nan 0.000 0.512 330 I N 0.283 120.926 120.570 0.122 0.000 2.822 330 I HA 0.409 4.580 4.170 0.000 0.000 0.312 330 I C 0.199 176.408 176.117 0.153 0.000 1.011 330 I CA -0.840 60.529 61.300 0.114 0.000 1.105 330 I CB 1.538 39.586 38.000 0.079 0.000 1.291 330 I HN 0.703 nan 8.210 nan 0.000 0.474 331 C N 1.979 121.334 119.300 0.092 0.000 2.756 331 C HA 0.481 4.941 4.460 0.000 0.000 0.318 331 C C 0.532 175.524 174.990 0.002 0.000 1.888 331 C CA 0.014 59.049 59.018 0.028 0.000 2.168 331 C CB 1.090 28.826 27.740 -0.008 0.000 1.758 331 C HN 0.716 nan 8.230 nan 0.000 0.722 332 I N -1.177 119.399 120.570 0.010 0.000 3.524 332 I HA 0.423 4.593 4.170 0.000 0.000 0.312 332 I C 0.441 176.569 176.117 0.019 0.000 1.203 332 I CA 0.263 61.567 61.300 0.007 0.000 0.974 332 I CB 1.187 39.184 38.000 -0.006 0.000 1.352 332 I HN 0.561 nan 8.210 nan 0.000 0.475 333 T N 0.627 115.190 114.554 0.016 0.000 14.105 333 T HA -0.356 3.994 4.350 0.000 0.000 0.419 333 T C -0.356 174.357 174.700 0.023 0.000 1.441 333 T CA 0.960 63.072 62.100 0.020 0.000 2.334 333 T CB -0.896 67.987 68.868 0.025 0.000 2.761 333 T HN 0.718 nan 8.240 nan 0.000 0.290 334 Q N 0.940 120.756 119.800 0.027 0.000 2.533 334 Q HA 0.536 4.876 4.340 0.000 0.000 0.251 334 Q C 0.187 176.205 176.000 0.030 0.000 0.966 334 Q CA -0.036 55.783 55.803 0.027 0.000 0.714 334 Q CB 1.704 30.456 28.738 0.023 0.000 1.284 334 Q HN 0.548 nan 8.270 nan 0.000 0.478 335 E N 1.688 121.909 120.200 0.034 0.000 2.106 335 E HA -0.069 4.281 4.350 0.000 0.000 0.192 335 E C 0.598 177.216 176.600 0.029 0.000 0.984 335 E CA 1.313 57.735 56.400 0.036 0.000 0.806 335 E CB 0.349 30.075 29.700 0.043 0.000 0.750 335 E HN 0.462 nan 8.360 nan 0.000 0.458 336 V N 2.182 122.111 119.914 0.026 0.000 3.577 336 V HA 0.143 4.264 4.120 0.000 0.000 0.294 336 V C 0.966 177.070 176.094 0.018 0.000 1.317 336 V CA 0.191 62.503 62.300 0.021 0.000 1.169 336 V CB -1.830 30.005 31.823 0.021 0.000 1.011 336 V HN 0.248 nan 8.190 nan 0.000 0.426 337 L N -0.180 121.055 121.223 0.020 0.000 2.424 337 L HA 0.304 4.644 4.340 0.000 0.000 0.274 337 L C 2.024 178.903 176.870 0.014 0.000 1.284 337 L CA 1.174 56.025 54.840 0.018 0.000 0.819 337 L CB -0.481 41.590 42.059 0.021 0.000 1.081 337 L HN 0.098 nan 8.230 nan 0.000 0.577 338 A N -0.363 122.465 122.820 0.013 0.000 1.935 338 A HA -0.243 4.077 4.320 0.000 0.000 0.224 338 A C 1.168 178.757 177.584 0.008 0.000 1.324 338 A CA 2.257 54.300 52.037 0.010 0.000 0.686 338 A CB -1.843 17.163 19.000 0.010 0.000 0.837 338 A HN 0.899 nan 8.150 nan 0.000 0.481 339 C N -2.020 117.287 119.300 0.010 0.000 2.319 339 C HA 0.718 5.178 4.460 0.000 0.000 0.335 339 C C 0.874 175.870 174.990 0.010 0.000 1.274 339 C CA -0.204 58.819 59.018 0.008 0.000 1.806 339 C CB 0.364 28.110 27.740 0.009 0.000 2.329 339 C HN 1.118 nan 8.230 nan 0.000 0.524 340 G N 2.287 111.090 108.800 0.006 0.000 4.340 340 G HA2 0.102 4.062 3.960 0.000 0.000 0.232 340 G HA3 0.102 4.062 3.960 0.000 0.000 0.232 340 G C -0.317 174.582 174.900 -0.001 0.000 3.572 340 G CA -0.706 44.398 45.100 0.006 0.000 0.648 340 G HN 0.767 nan 8.290 nan 0.000 0.221 341 R N 0.454 120.951 120.500 -0.005 0.000 2.587 341 R HA 0.105 4.445 4.340 0.000 0.000 0.268 341 R C -2.101 174.185 176.300 -0.025 0.000 0.978 341 R CA -0.440 55.652 56.100 -0.012 0.000 1.097 341 R CB 0.315 30.609 30.300 -0.010 0.000 0.917 341 R HN 0.095 nan 8.270 nan 0.000 0.414 342 P HA -0.030 nan 4.420 nan 0.000 0.267 342 P C -1.015 176.224 177.300 -0.103 0.000 1.209 342 P CA 0.117 63.183 63.100 -0.056 0.000 0.763 342 P CB 0.622 32.302 31.700 -0.033 0.000 0.816 343 Q N 2.942 122.627 119.800 -0.191 0.000 3.151 343 Q HA 0.315 4.655 4.340 0.000 0.000 0.277 343 Q C 0.403 176.091 176.000 -0.519 0.000 1.343 343 Q CA 0.381 55.999 55.803 -0.309 0.000 0.925 343 Q CB -1.017 27.513 28.738 -0.346 0.000 1.771 343 Q HN 0.528 nan 8.270 nan 0.000 0.514 344 A N -0.290 122.390 122.820 -0.233 0.000 1.429 344 A HA 0.019 4.340 4.320 0.000 0.000 0.212 344 A C 1.558 179.104 177.584 -0.064 0.000 1.863 344 A CA 0.385 52.338 52.037 -0.139 0.000 1.494 344 A CB -0.047 18.989 19.000 0.059 0.000 1.413 344 A HN 0.429 nan 8.150 nan 0.000 0.338 345 T N 1.091 115.665 114.554 0.035 0.000 2.867 345 T HA 0.121 4.471 4.350 0.000 0.000 0.268 345 T C 2.061 176.806 174.700 0.074 0.000 1.057 345 T CA 1.818 63.980 62.100 0.103 0.000 1.136 345 T CB -0.312 68.596 68.868 0.067 0.000 0.874 345 T HN 0.690 nan 8.240 nan 0.000 0.466 346 A N 1.345 124.175 122.820 0.017 0.000 1.840 346 A HA 0.008 4.328 4.320 0.000 0.000 0.214 346 A C 2.585 180.180 177.584 0.019 0.000 1.198 346 A CA 1.207 53.253 52.037 0.014 0.000 0.608 346 A CB -1.094 17.899 19.000 -0.011 0.000 0.839 346 A HN 0.311 nan 8.150 nan 0.000 0.443 347 V N -1.078 118.837 119.914 0.001 0.000 2.324 347 V HA -0.323 3.797 4.120 0.000 0.000 0.250 347 V C 2.371 178.463 176.094 -0.003 0.000 1.060 347 V CA 2.363 64.671 62.300 0.013 0.000 1.042 347 V CB -1.110 30.738 31.823 0.042 0.000 0.650 347 V HN 0.700 nan 8.190 nan 0.000 0.450 348 Y N 0.957 121.163 120.300 -0.156 0.000 2.133 348 Y HA -0.174 4.376 4.550 0.000 0.000 0.287 348 Y C 2.607 178.470 175.900 -0.060 0.000 1.134 348 Y CA 1.776 59.754 58.100 -0.204 0.000 1.133 348 Y CB -0.203 38.021 38.460 -0.392 0.000 0.987 348 Y HN 0.036 nan 8.280 nan 0.000 0.502 349 K N -0.130 120.339 120.400 0.114 0.000 1.978 349 K HA -0.181 4.139 4.320 0.000 0.000 0.214 349 K C 2.083 178.681 176.600 -0.004 0.000 1.049 349 K CA 1.915 58.242 56.287 0.067 0.000 0.939 349 K CB -1.088 31.479 32.500 0.111 0.000 0.721 349 K HN 0.286 nan 8.250 nan 0.000 0.441 350 V N 1.802 121.729 119.914 0.022 0.000 2.282 350 V HA -0.264 3.856 4.120 0.000 0.000 0.249 350 V C 2.489 178.627 176.094 0.072 0.000 1.057 350 V CA 2.036 64.370 62.300 0.057 0.000 1.032 350 V CB -0.613 31.236 31.823 0.044 0.000 0.645 350 V HN 0.292 nan 8.190 nan 0.000 0.447 351 S N -0.706 115.000 115.700 0.010 0.000 2.353 351 S HA -0.256 4.214 4.470 0.000 0.000 0.222 351 S C 2.068 176.681 174.600 0.023 0.000 1.035 351 S CA 1.501 59.713 58.200 0.020 0.000 1.025 351 S CB -0.486 62.718 63.200 0.008 0.000 0.902 351 S HN 0.611 nan 8.310 nan 0.000 0.440 352 E N 0.212 120.369 120.200 -0.072 0.000 2.169 352 E HA -0.223 4.127 4.350 0.000 0.000 0.202 352 E C 1.654 178.293 176.600 0.066 0.000 1.016 352 E CA 1.480 57.857 56.400 -0.038 0.000 0.817 352 E CB -0.269 29.291 29.700 -0.233 0.000 0.736 352 E HN 0.698 nan 8.360 nan 0.000 0.462 353 Y N -0.169 120.131 120.300 0.001 0.000 2.230 353 Y HA 0.132 4.682 4.550 0.000 0.000 0.294 353 Y C 2.223 178.235 175.900 0.186 0.000 1.120 353 Y CA 1.389 59.545 58.100 0.094 0.000 1.129 353 Y CB -0.755 37.764 38.460 0.099 0.000 1.040 353 Y HN 0.027 nan 8.280 nan 0.000 0.519 354 A N 1.840 124.750 122.820 0.150 0.000 1.903 354 A HA -0.322 3.998 4.320 0.000 0.000 0.219 354 A C 2.276 179.889 177.584 0.049 0.000 1.191 354 A CA 2.687 54.783 52.037 0.099 0.000 0.638 354 A CB -0.993 18.058 19.000 0.085 0.000 0.823 354 A HN 0.661 nan 8.150 nan 0.000 0.451 355 R N -0.822 119.664 120.500 -0.024 0.000 2.200 355 R HA -0.100 4.240 4.340 0.000 0.000 0.234 355 R C 1.964 178.156 176.300 -0.179 0.000 1.127 355 R CA 1.644 57.684 56.100 -0.099 0.000 0.989 355 R CB -0.412 29.785 30.300 -0.170 0.000 0.869 355 R HN 0.410 nan 8.270 nan 0.000 0.459 356 R N -0.257 120.085 120.500 -0.262 0.000 2.189 356 R HA -0.009 4.331 4.340 0.000 0.000 0.223 356 R C 0.632 176.491 176.300 -0.735 0.000 1.092 356 R CA 1.291 57.073 56.100 -0.530 0.000 0.989 356 R CB 0.001 29.864 30.300 -0.728 0.000 0.876 356 R HN 0.300 nan 8.270 nan 0.000 0.457 357 F N -1.719 118.093 119.950 -0.230 0.000 2.682 357 F HA 0.355 4.882 4.527 0.000 0.000 0.308 357 F C 1.364 177.096 175.800 -0.114 0.000 1.093 357 F CA 0.155 58.054 58.000 -0.169 0.000 1.244 357 F CB 0.979 39.868 39.000 -0.185 0.000 1.052 357 F HN 0.059 nan 8.300 nan 0.000 0.573 358 G N 0.899 109.703 108.800 0.007 0.000 2.143 358 G HA2 -0.254 3.706 3.960 0.000 0.000 0.248 358 G HA3 -0.254 3.706 3.960 0.000 0.000 0.248 358 G C -0.119 174.797 174.900 0.026 0.000 0.991 358 G CA 0.146 45.244 45.100 -0.003 0.000 0.689 358 G HN 0.158 nan 8.290 nan 0.000 0.522 359 V N 1.674 121.620 119.914 0.053 0.000 2.368 359 V HA 0.395 4.515 4.120 0.000 0.000 0.266 359 V C -1.386 174.727 176.094 0.032 0.000 1.045 359 V CA -1.501 60.825 62.300 0.042 0.000 0.899 359 V CB 1.352 33.200 31.823 0.042 0.000 1.006 359 V HN 0.120 nan 8.190 nan 0.000 0.470 360 P HA 0.271 nan 4.420 nan 0.000 0.274 360 P C -0.707 176.611 177.300 0.030 0.000 1.237 360 P CA -0.165 62.951 63.100 0.026 0.000 0.793 360 P CB 0.874 32.589 31.700 0.026 0.000 0.977 361 V N 3.440 123.373 119.914 0.031 0.000 2.540 361 V HA 0.361 4.481 4.120 0.000 0.000 0.302 361 V C 0.084 176.192 176.094 0.023 0.000 1.035 361 V CA -0.558 61.759 62.300 0.029 0.000 0.873 361 V CB 1.510 33.355 31.823 0.036 0.000 0.992 361 V HN 0.362 nan 8.190 nan 0.000 0.428 362 I N 4.074 124.649 120.570 0.008 0.000 2.315 362 I HA 0.494 4.664 4.170 0.000 0.000 0.291 362 I C 0.706 176.828 176.117 0.008 0.000 1.006 362 I CA -0.388 60.908 61.300 -0.007 0.000 1.265 362 I CB 1.604 39.569 38.000 -0.059 0.000 1.387 362 I HN 0.672 nan 8.210 nan 0.000 0.475 363 A N 4.862 127.703 122.820 0.036 0.000 2.671 363 A HA 0.170 4.490 4.320 0.000 0.000 0.306 363 A C -0.251 177.372 177.584 0.065 0.000 1.473 363 A CA -0.236 51.847 52.037 0.077 0.000 1.155 363 A CB -0.395 18.691 19.000 0.143 0.000 1.123 363 A HN 0.693 nan 8.150 nan 0.000 0.545 364 D N 2.294 122.714 120.400 0.033 0.000 2.347 364 D HA 0.505 5.145 4.640 0.000 0.000 0.235 364 D C 0.468 176.797 176.300 0.047 0.000 1.149 364 D CA 1.409 55.418 54.000 0.015 0.000 0.850 364 D CB 0.548 41.329 40.800 -0.032 0.000 1.061 364 D HN 1.100 nan 8.370 nan 0.000 0.487 365 G N 2.006 110.849 108.800 0.072 0.000 2.697 365 G HA2 0.447 4.407 3.960 0.000 0.000 0.686 365 G HA3 0.447 4.407 3.960 0.000 0.000 0.686 365 G C 0.516 175.516 174.900 0.168 0.000 1.179 365 G CA -0.177 44.978 45.100 0.091 0.000 0.765 365 G HN 1.347 nan 8.290 nan 0.000 0.649 366 G N -0.517 108.387 108.800 0.173 0.000 2.256 366 G HA2 0.055 4.016 3.960 0.000 0.000 0.272 366 G HA3 0.055 4.016 3.960 0.000 0.000 0.272 366 G C 0.116 175.285 174.900 0.448 0.000 1.076 366 G CA 0.486 45.747 45.100 0.269 0.000 0.882 366 G HN 1.570 nan 8.290 nan 0.000 0.497 367 I N -0.076 120.667 120.570 0.287 0.000 2.389 367 I HA 0.335 4.506 4.170 0.000 0.000 0.288 367 I C 0.848 177.001 176.117 0.060 0.000 0.999 367 I CA -0.355 61.085 61.300 0.233 0.000 1.129 367 I CB 1.513 39.576 38.000 0.105 0.000 1.288 367 I HN 0.341 nan 8.210 nan 0.000 0.444 368 Q N 4.106 123.776 119.800 -0.217 0.000 2.280 368 Q HA 0.145 4.485 4.340 0.000 0.000 0.244 368 Q C -0.416 175.432 176.000 -0.253 0.000 0.847 368 Q CA 0.062 55.718 55.803 -0.245 0.000 0.945 368 Q CB 0.903 29.483 28.738 -0.264 0.000 1.115 368 Q HN 0.851 nan 8.270 nan 0.000 0.513 369 N N -2.884 115.588 118.700 -0.380 0.000 2.934 369 N HA 0.172 4.912 4.740 0.000 0.000 0.253 369 N C 0.312 175.742 175.510 -0.133 0.000 1.466 369 N CA -0.655 52.287 53.050 -0.180 0.000 0.858 369 N CB 0.671 39.055 38.487 -0.172 0.000 1.459 369 N HN -0.244 nan 8.380 nan 0.000 0.532 370 V N -0.229 119.629 119.914 -0.095 0.000 2.324 370 V HA -0.143 3.977 4.120 0.000 0.000 0.250 370 V C 2.431 178.471 176.094 -0.091 0.000 1.060 370 V CA 2.433 64.658 62.300 -0.125 0.000 1.042 370 V CB -1.529 30.190 31.823 -0.174 0.000 0.650 370 V HN 0.890 nan 8.190 nan 0.000 0.450 371 G N -0.702 108.065 108.800 -0.054 0.000 2.513 371 G HA2 -0.344 3.616 3.960 0.000 0.000 0.219 371 G HA3 -0.344 3.616 3.960 0.000 0.000 0.219 371 G C 1.319 176.198 174.900 -0.035 0.000 1.160 371 G CA 1.504 46.589 45.100 -0.026 0.000 0.767 371 G HN 0.582 nan 8.290 nan 0.000 0.571 372 H N 0.634 119.557 119.070 -0.245 0.000 2.353 372 H HA -0.055 4.502 4.556 0.000 0.000 0.298 372 H C 2.667 177.658 175.328 -0.562 0.000 1.103 372 H CA 1.414 57.172 56.048 -0.484 0.000 1.293 372 H CB -0.390 29.142 29.762 -0.384 0.000 1.372 372 H HN 0.421 nan 8.280 nan 0.000 0.501 373 I N -0.124 120.337 120.570 -0.182 0.000 2.142 373 I HA -0.286 3.884 4.170 0.000 0.000 0.240 373 I C 2.729 178.769 176.117 -0.128 0.000 1.078 373 I CA 1.183 62.387 61.300 -0.160 0.000 1.343 373 I CB -0.536 37.398 38.000 -0.111 0.000 1.046 373 I HN 0.257 nan 8.210 nan 0.000 0.405 374 A N 1.041 123.800 122.820 -0.102 0.000 1.892 374 A HA -0.258 4.062 4.320 0.000 0.000 0.218 374 A C 2.340 179.909 177.584 -0.026 0.000 1.188 374 A CA 1.962 53.964 52.037 -0.057 0.000 0.631 374 A CB -0.572 18.395 19.000 -0.056 0.000 0.822 374 A HN 0.370 nan 8.150 nan 0.000 0.447 375 K N -0.473 119.889 120.400 -0.063 0.000 2.097 375 K HA -0.035 4.285 4.320 0.000 0.000 0.206 375 K C 2.328 178.998 176.600 0.115 0.000 1.049 375 K CA 1.013 57.330 56.287 0.050 0.000 0.933 375 K CB -0.324 32.132 32.500 -0.074 0.000 0.717 375 K HN 0.462 nan 8.250 nan 0.000 0.442 376 A N 1.579 124.354 122.820 -0.075 0.000 1.877 376 A HA -0.138 4.182 4.320 0.000 0.000 0.216 376 A C 2.140 179.785 177.584 0.101 0.000 1.186 376 A CA 1.304 53.391 52.037 0.084 0.000 0.620 376 A CB -0.658 18.315 19.000 -0.046 0.000 0.822 376 A HN 0.146 nan 8.150 nan 0.000 0.443 377 L N -0.826 120.425 121.223 0.046 0.000 2.093 377 L HA -0.127 4.213 4.340 0.000 0.000 0.208 377 L C 3.015 179.932 176.870 0.078 0.000 1.085 377 L CA 0.914 55.786 54.840 0.054 0.000 0.755 377 L CB -0.573 41.502 42.059 0.026 0.000 0.904 377 L HN 0.414 nan 8.230 nan 0.000 0.435 378 A N 0.117 122.994 122.820 0.095 0.000 2.024 378 A HA -0.119 4.201 4.320 0.000 0.000 0.220 378 A C 2.127 179.788 177.584 0.129 0.000 1.164 378 A CA 1.323 53.438 52.037 0.130 0.000 0.643 378 A CB -0.593 18.512 19.000 0.175 0.000 0.806 378 A HN 0.426 nan 8.150 nan 0.000 0.451 379 L N -1.991 119.285 121.223 0.088 0.000 2.591 379 L HA 0.257 4.597 4.340 0.000 0.000 0.228 379 L C 1.627 178.464 176.870 -0.054 0.000 1.133 379 L CA 0.603 55.423 54.840 -0.033 0.000 0.880 379 L CB 0.144 42.126 42.059 -0.128 0.000 1.033 379 L HN 0.553 nan 8.230 nan 0.000 0.450 380 G N -0.844 107.973 108.800 0.028 0.000 2.485 380 G HA2 -0.120 3.840 3.960 0.000 0.000 0.181 380 G HA3 -0.120 3.840 3.960 0.000 0.000 0.181 380 G C 0.329 175.282 174.900 0.089 0.000 0.999 380 G CA -0.229 44.927 45.100 0.092 0.000 0.721 380 G HN 0.311 nan 8.290 nan 0.000 0.486 381 A N 0.704 123.567 122.820 0.071 0.000 2.440 381 A HA 0.740 5.060 4.320 0.000 0.000 0.251 381 A C 1.378 178.996 177.584 0.056 0.000 1.089 381 A CA 1.234 53.309 52.037 0.063 0.000 0.779 381 A CB 0.759 19.803 19.000 0.072 0.000 1.022 381 A HN 0.682 nan 8.150 nan 0.000 0.492 382 S N -0.233 115.493 115.700 0.044 0.000 2.427 382 S HA 0.087 4.557 4.470 0.000 0.000 0.224 382 S C 1.116 175.732 174.600 0.027 0.000 1.047 382 S CA 1.177 59.398 58.200 0.035 0.000 0.953 382 S CB -0.007 63.211 63.200 0.030 0.000 0.824 382 S HN 1.103 nan 8.310 nan 0.000 0.502 383 T N -1.203 113.366 114.554 0.025 0.000 2.864 383 T HA 0.763 5.113 4.350 0.000 0.000 0.289 383 T C -1.074 173.634 174.700 0.014 0.000 1.082 383 T CA -0.742 61.368 62.100 0.017 0.000 1.009 383 T CB 1.803 70.683 68.868 0.021 0.000 1.234 383 T HN -0.131 nan 8.240 nan 0.000 0.526 384 V N 1.387 121.304 119.914 0.004 0.000 2.623 384 V HA 0.539 4.659 4.120 0.000 0.000 0.304 384 V C -0.535 175.554 176.094 -0.008 0.000 1.054 384 V CA -0.853 61.450 62.300 0.006 0.000 0.882 384 V CB 1.773 33.595 31.823 -0.002 0.000 1.002 384 V HN 1.084 nan 8.190 nan 0.000 0.424 385 M N 7.020 126.611 119.600 -0.014 0.000 2.264 385 M HA 0.741 5.221 4.480 0.000 0.000 0.352 385 M C -0.768 175.531 176.300 -0.002 0.000 1.173 385 M CA -0.265 55.013 55.300 -0.036 0.000 1.075 385 M CB 1.217 33.760 32.600 -0.096 0.000 1.621 385 M HN 0.794 nan 8.290 nan 0.000 0.457 386 M N 3.114 122.716 119.600 0.004 0.000 2.518 386 M HA 0.740 5.220 4.480 0.000 0.000 0.300 386 M C -0.627 175.684 176.300 0.018 0.000 1.175 386 M CA -0.766 54.549 55.300 0.024 0.000 0.890 386 M CB 1.740 34.363 32.600 0.038 0.000 1.710 386 M HN 0.722 nan 8.290 nan 0.000 0.453 387 G N 0.962 109.768 108.800 0.009 0.000 2.474 387 G HA2 0.162 4.122 3.960 0.000 0.000 0.205 387 G HA3 0.162 4.122 3.960 0.000 0.000 0.205 387 G C 0.950 175.829 174.900 -0.034 0.000 1.934 387 G CA 0.535 45.622 45.100 -0.021 0.000 0.713 387 G HN 0.776 nan 8.290 nan 0.000 0.773 388 S N 1.201 116.860 115.700 -0.068 0.000 2.393 388 S HA -0.265 4.205 4.470 0.000 0.000 0.235 388 S C 2.269 176.856 174.600 -0.021 0.000 1.061 388 S CA 1.746 59.901 58.200 -0.075 0.000 1.129 388 S CB -0.862 62.297 63.200 -0.067 0.000 1.011 388 S HN 0.352 nan 8.310 nan 0.000 0.436 389 L N 1.101 122.341 121.223 0.028 0.000 2.357 389 L HA -0.020 4.320 4.340 0.000 0.000 0.220 389 L C 1.824 178.785 176.870 0.152 0.000 1.123 389 L CA 1.487 56.385 54.840 0.097 0.000 0.782 389 L CB -0.562 41.578 42.059 0.135 0.000 0.910 389 L HN 0.410 nan 8.230 nan 0.000 0.442 390 L N -2.505 118.777 121.223 0.099 0.000 2.575 390 L HA 0.208 4.548 4.340 0.000 0.000 0.228 390 L C 2.452 179.306 176.870 -0.026 0.000 1.075 390 L CA 0.515 55.414 54.840 0.098 0.000 0.867 390 L CB -0.645 41.487 42.059 0.122 0.000 1.097 390 L HN 0.181 nan 8.230 nan 0.000 0.485 391 A N 1.158 123.949 122.820 -0.049 0.000 1.940 391 A HA -0.312 4.008 4.320 0.000 0.000 0.221 391 A C 2.434 179.958 177.584 -0.101 0.000 1.190 391 A CA 2.268 54.260 52.037 -0.075 0.000 0.647 391 A CB -0.660 18.280 19.000 -0.100 0.000 0.821 391 A HN 0.397 nan 8.150 nan 0.000 0.457 392 A N -0.506 122.231 122.820 -0.138 0.000 2.121 392 A HA 0.174 4.494 4.320 0.000 0.000 0.218 392 A C 1.622 179.068 177.584 -0.230 0.000 1.154 392 A CA 1.537 53.462 52.037 -0.187 0.000 0.679 392 A CB -1.416 17.462 19.000 -0.203 0.000 0.795 392 A HN 0.849 nan 8.150 nan 0.000 0.458 393 T N -2.615 111.803 114.554 -0.227 0.000 2.856 393 T HA 0.238 4.588 4.350 0.000 0.000 0.306 393 T C 1.301 175.919 174.700 -0.137 0.000 1.062 393 T CA 0.488 62.464 62.100 -0.207 0.000 1.083 393 T CB 0.713 69.502 68.868 -0.133 0.000 0.984 393 T HN 0.461 nan 8.240 nan 0.000 0.542 394 T N -0.195 114.291 114.554 -0.113 0.000 2.788 394 T HA -0.092 4.258 4.350 0.000 0.000 0.268 394 T C 1.370 176.041 174.700 -0.048 0.000 1.044 394 T CA 1.160 63.210 62.100 -0.083 0.000 1.139 394 T CB -0.586 68.248 68.868 -0.058 0.000 0.867 394 T HN 0.708 nan 8.240 nan 0.000 0.454 395 E N 2.027 122.207 120.200 -0.034 0.000 2.510 395 E HA 0.331 4.681 4.350 0.000 0.000 0.202 395 E C 0.664 177.256 176.600 -0.015 0.000 1.072 395 E CA 0.365 56.753 56.400 -0.021 0.000 0.883 395 E CB -0.611 29.070 29.700 -0.032 0.000 0.818 395 E HN 0.764 nan 8.360 nan 0.000 0.548 396 A N 2.215 125.022 122.820 -0.022 0.000 2.309 396 A HA 0.388 4.708 4.320 0.000 0.000 0.298 396 A C -2.187 175.402 177.584 0.009 0.000 1.165 396 A CA -1.630 50.404 52.037 -0.006 0.000 0.821 396 A CB 0.147 19.132 19.000 -0.025 0.000 1.102 396 A HN -0.060 nan 8.150 nan 0.000 0.500 397 P HA 0.400 nan 4.420 nan 0.000 0.266 397 P C 0.281 177.617 177.300 0.060 0.000 1.215 397 P CA 0.848 63.984 63.100 0.061 0.000 0.763 397 P CB 0.728 32.491 31.700 0.104 0.000 0.806 398 G N 2.726 111.555 108.800 0.047 0.000 2.356 398 G HA2 0.438 4.398 3.960 0.000 0.000 0.300 398 G HA3 0.438 4.398 3.960 0.000 0.000 0.300 398 G C -1.982 172.930 174.900 0.021 0.000 1.331 398 G CA -0.740 44.391 45.100 0.052 0.000 0.905 398 G HN 0.712 nan 8.290 nan 0.000 0.587 399 E N -2.148 118.071 120.200 0.031 0.000 3.397 399 E HA 0.469 4.819 4.350 0.000 0.000 0.380 399 E C -1.921 174.657 176.600 -0.036 0.000 0.989 399 E CA -0.898 55.494 56.400 -0.012 0.000 0.783 399 E CB 0.933 30.585 29.700 -0.080 0.000 1.334 399 E HN 1.007 nan 8.360 nan 0.000 0.457 400 Y N 2.510 122.850 120.300 0.067 0.000 3.513 400 Y HA 0.219 4.769 4.550 0.000 0.000 0.185 400 Y C -1.659 174.323 175.900 0.136 0.000 0.618 400 Y CA -0.971 57.166 58.100 0.062 0.000 1.109 400 Y CB 0.019 38.524 38.460 0.076 0.000 1.215 400 Y HN 0.738 nan 8.280 nan 0.000 0.633 401 F N 0.646 120.629 119.950 0.055 0.000 2.377 401 F HA 0.617 5.144 4.527 0.000 0.000 0.328 401 F C -0.827 174.922 175.800 -0.084 0.000 1.094 401 F CA -0.514 57.505 58.000 0.032 0.000 1.093 401 F CB 0.714 39.720 39.000 0.010 0.000 1.214 401 F HN -0.076 nan 8.300 nan 0.000 0.518 402 F N 2.498 122.082 119.950 -0.609 0.000 2.539 402 F HA 0.176 4.703 4.527 0.000 0.000 0.328 402 F C 0.700 175.934 175.800 -0.943 0.000 1.148 402 F CA -0.660 57.033 58.000 -0.510 0.000 0.940 402 F CB 2.000 40.836 39.000 -0.273 0.000 1.194 402 F HN 0.394 nan 8.300 nan 0.000 0.438 403 S N 0.479 115.935 115.700 -0.406 0.000 2.575 403 S HA 0.011 4.481 4.470 0.000 0.000 0.215 403 S C 0.857 175.392 174.600 -0.109 0.000 0.966 403 S CA 0.370 58.380 58.200 -0.316 0.000 0.911 403 S CB -0.265 62.893 63.200 -0.071 0.000 0.780 403 S HN 0.587 nan 8.310 nan 0.000 0.514 404 D N 1.615 121.999 120.400 -0.027 0.000 2.123 404 D HA 0.192 4.832 4.640 0.000 0.000 0.200 404 D C 1.746 178.012 176.300 -0.056 0.000 0.976 404 D CA 1.623 55.616 54.000 -0.012 0.000 0.831 404 D CB -0.202 40.606 40.800 0.014 0.000 0.974 404 D HN 0.550 nan 8.370 nan 0.000 0.469 405 G N -0.722 108.023 108.800 -0.092 0.000 2.610 405 G HA2 0.370 4.330 3.960 0.000 0.000 0.171 405 G HA3 0.370 4.330 3.960 0.000 0.000 0.171 405 G C 0.201 175.062 174.900 -0.065 0.000 1.281 405 G CA 0.043 45.095 45.100 -0.080 0.000 0.691 405 G HN 0.214 nan 8.290 nan 0.000 0.691 406 I N -1.355 119.171 120.570 -0.073 0.000 3.457 406 I HA 0.655 4.825 4.170 0.000 0.000 0.307 406 I C -0.721 175.417 176.117 0.035 0.000 1.138 406 I CA -1.526 59.764 61.300 -0.016 0.000 0.974 406 I CB 1.753 39.745 38.000 -0.013 0.000 1.324 406 I HN -0.101 nan 8.210 nan 0.000 0.485 407 R N 1.755 122.313 120.500 0.096 0.000 2.401 407 R HA 0.657 4.997 4.340 0.000 0.000 0.299 407 R C -1.117 175.258 176.300 0.125 0.000 1.064 407 R CA -0.063 56.134 56.100 0.162 0.000 1.000 407 R CB 0.358 30.730 30.300 0.120 0.000 0.973 407 R HN 0.451 nan 8.270 nan 0.000 0.438 408 L N 2.857 124.189 121.223 0.182 0.000 2.705 408 L HA 0.350 4.690 4.340 0.000 0.000 0.260 408 L C -1.095 175.887 176.870 0.186 0.000 0.921 408 L CA -0.843 54.080 54.840 0.138 0.000 0.948 408 L CB 2.102 44.227 42.059 0.111 0.000 1.427 408 L HN 0.566 nan 8.230 nan 0.000 0.432 409 K N 2.310 122.785 120.400 0.124 0.000 2.372 409 K HA 0.720 5.040 4.320 0.000 0.000 0.251 409 K C -1.340 175.313 176.600 0.089 0.000 1.055 409 K CA -1.010 55.356 56.287 0.132 0.000 0.879 409 K CB 1.545 34.101 32.500 0.092 0.000 1.384 409 K HN 0.109 nan 8.250 nan 0.000 0.465 410 K N 0.843 121.314 120.400 0.119 0.000 2.324 410 K HA 0.403 4.723 4.320 0.000 0.000 0.253 410 K C -1.462 175.262 176.600 0.207 0.000 0.932 410 K CA -0.708 55.643 56.287 0.106 0.000 0.799 410 K CB 1.613 34.148 32.500 0.059 0.000 1.154 410 K HN 0.527 nan 8.250 nan 0.000 0.425 411 Y N 1.808 122.118 120.300 0.018 0.000 2.376 411 Y HA 0.467 5.017 4.550 0.000 0.000 0.340 411 Y C -0.600 175.307 175.900 0.012 0.000 0.965 411 Y CA -1.195 56.913 58.100 0.014 0.000 1.078 411 Y CB 1.393 39.858 38.460 0.008 0.000 1.193 411 Y HN 0.570 nan 8.280 nan 0.000 0.452 412 R N 3.178 123.566 120.500 -0.185 0.000 2.744 412 R HA 0.797 5.137 4.340 0.000 0.000 0.279 412 R C -1.149 174.950 176.300 -0.334 0.000 0.977 412 R CA -0.687 55.287 56.100 -0.209 0.000 0.906 412 R CB 1.889 32.160 30.300 -0.049 0.000 1.197 412 R HN 0.934 nan 8.270 nan 0.000 0.463 413 G N 2.305 110.959 108.800 -0.243 0.000 2.725 413 G HA2 0.351 4.311 3.960 0.000 0.000 0.288 413 G HA3 0.351 4.311 3.960 0.000 0.000 0.288 413 G C -0.213 174.627 174.900 -0.100 0.000 1.399 413 G CA -1.055 43.924 45.100 -0.201 0.000 0.859 413 G HN 0.704 nan 8.290 nan 0.000 0.479 450 K N 1.382 121.652 120.400 -0.216 0.000 4.087 450 K HA -0.055 4.265 4.320 0.000 0.000 0.326 450 K C 0.729 177.184 176.600 -0.242 0.000 0.766 450 K CA 1.003 57.116 56.287 -0.290 0.000 0.874 450 K CB -0.728 31.514 32.500 -0.431 0.000 1.805 450 K HN 0.495 nan 8.250 nan 0.000 0.371 451 G N 2.510 111.202 108.800 -0.181 0.000 2.492 451 G HA2 -0.116 3.844 3.960 0.000 0.000 0.308 451 G HA3 -0.116 3.844 3.960 0.000 0.000 0.308 451 G C 0.013 174.875 174.900 -0.064 0.000 1.323 451 G CA -0.137 44.904 45.100 -0.098 0.000 1.132 451 G HN 0.613 nan 8.290 nan 0.000 0.630 452 S N -1.519 114.186 115.700 0.009 0.000 2.579 452 S HA 0.070 4.540 4.470 0.000 0.000 0.275 452 S C 1.795 176.433 174.600 0.064 0.000 1.345 452 S CA -0.839 57.395 58.200 0.056 0.000 1.031 452 S CB 0.270 63.563 63.200 0.155 0.000 0.892 452 S HN 0.323 nan 8.310 nan 0.000 0.529 453 I N 3.493 124.065 120.570 0.003 0.000 2.567 453 I HA -0.102 4.069 4.170 0.000 0.000 0.257 453 I C 1.707 177.796 176.117 -0.048 0.000 1.184 453 I CA 1.277 62.571 61.300 -0.011 0.000 1.451 453 I CB -1.307 36.614 38.000 -0.133 0.000 1.089 453 I HN 0.731 nan 8.210 nan 0.000 0.441 454 H N 1.092 120.236 119.070 0.123 0.000 2.556 454 H HA 0.028 4.584 4.556 0.000 0.000 0.268 454 H C 1.520 176.909 175.328 0.103 0.000 0.996 454 H CA 0.545 56.668 56.048 0.123 0.000 1.157 454 H CB 0.542 30.383 29.762 0.130 0.000 1.355 454 H HN 0.412 nan 8.280 nan 0.000 0.597 455 K N -0.609 119.907 120.400 0.194 0.000 2.325 455 K HA 0.003 4.323 4.320 0.000 0.000 0.203 455 K C 1.825 178.571 176.600 0.242 0.000 1.128 455 K CA -0.137 56.252 56.287 0.169 0.000 0.931 455 K CB -0.547 32.022 32.500 0.115 0.000 1.125 455 K HN 0.002 nan 8.250 nan 0.000 0.487 456 F N 3.510 123.487 119.950 0.045 0.000 2.031 456 F HA -0.176 4.352 4.527 0.000 0.000 0.295 456 F C 2.264 178.144 175.800 0.132 0.000 1.133 456 F CA 0.903 58.952 58.000 0.081 0.000 1.188 456 F CB -0.665 38.351 39.000 0.027 0.000 0.974 456 F HN -0.298 nan 8.300 nan 0.000 0.473 457 V N 1.304 121.263 119.914 0.075 0.000 2.278 457 V HA -0.288 3.832 4.120 0.000 0.000 0.251 457 V C -0.376 175.697 176.094 -0.035 0.000 1.062 457 V CA 2.633 64.893 62.300 -0.067 0.000 1.038 457 V CB -1.928 29.881 31.823 -0.023 0.000 0.646 457 V HN 0.218 nan 8.190 nan 0.000 0.447 458 P HA -0.199 nan 4.420 nan 0.000 0.216 458 P C 1.596 178.922 177.300 0.044 0.000 1.150 458 P CA 1.502 64.631 63.100 0.049 0.000 0.837 458 P CB -0.138 31.614 31.700 0.085 0.000 0.786 459 Y N 0.292 120.567 120.300 -0.042 0.000 2.242 459 Y HA -0.142 4.408 4.550 0.000 0.000 0.291 459 Y C 1.909 177.735 175.900 -0.123 0.000 1.137 459 Y CA 1.363 59.432 58.100 -0.051 0.000 1.181 459 Y CB -0.983 37.489 38.460 0.020 0.000 0.989 459 Y HN -0.198 nan 8.280 nan 0.000 0.527 460 L N -0.301 120.704 121.223 -0.364 0.000 2.005 460 L HA -0.207 4.133 4.340 0.000 0.000 0.207 460 L C 2.465 179.146 176.870 -0.315 0.000 1.072 460 L CA 1.566 56.126 54.840 -0.467 0.000 0.744 460 L CB -0.742 41.061 42.059 -0.427 0.000 0.895 460 L HN 0.234 nan 8.230 nan 0.000 0.433 461 I N 0.331 120.783 120.570 -0.198 0.000 2.248 461 I HA -0.345 3.825 4.170 0.000 0.000 0.248 461 I C 2.836 178.881 176.117 -0.120 0.000 1.107 461 I CA 1.226 62.451 61.300 -0.124 0.000 1.373 461 I CB -0.507 37.451 38.000 -0.069 0.000 1.055 461 I HN 0.252 nan 8.210 nan 0.000 0.418 462 A N 1.049 123.777 122.820 -0.154 0.000 1.845 462 A HA -0.151 4.169 4.320 0.000 0.000 0.215 462 A C 2.486 179.991 177.584 -0.133 0.000 1.195 462 A CA 2.045 54.004 52.037 -0.130 0.000 0.616 462 A CB -1.517 17.396 19.000 -0.145 0.000 0.832 462 A HN 0.444 nan 8.150 nan 0.000 0.443 463 G N -0.174 108.470 108.800 -0.260 0.000 2.418 463 G HA2 -0.192 3.768 3.960 0.000 0.000 0.217 463 G HA3 -0.192 3.768 3.960 0.000 0.000 0.217 463 G C 1.533 176.379 174.900 -0.089 0.000 1.158 463 G CA 1.149 46.136 45.100 -0.189 0.000 0.771 463 G HN 0.486 nan 8.290 nan 0.000 0.545 464 I N 0.178 120.675 120.570 -0.122 0.000 2.226 464 I HA -0.211 3.959 4.170 0.000 0.000 0.245 464 I C 3.042 179.140 176.117 -0.032 0.000 1.100 464 I CA 1.160 62.412 61.300 -0.079 0.000 1.374 464 I CB -0.309 37.638 38.000 -0.089 0.000 1.057 464 I HN 0.249 nan 8.210 nan 0.000 0.413 465 Q N -0.333 119.457 119.800 -0.016 0.000 2.050 465 Q HA -0.260 4.080 4.340 0.000 0.000 0.202 465 Q C 2.269 178.307 176.000 0.064 0.000 0.980 465 Q CA 1.550 57.367 55.803 0.025 0.000 0.840 465 Q CB -0.382 28.373 28.738 0.028 0.000 0.898 465 Q HN 0.608 nan 8.270 nan 0.000 0.424 466 H N -0.278 118.764 119.070 -0.048 0.000 2.387 466 H HA -0.098 4.458 4.556 0.000 0.000 0.299 466 H C 2.260 177.560 175.328 -0.047 0.000 1.099 466 H CA 1.350 57.369 56.048 -0.048 0.000 1.315 466 H CB 0.347 30.067 29.762 -0.069 0.000 1.380 466 H HN 0.149 nan 8.280 nan 0.000 0.513 467 S N -0.500 115.165 115.700 -0.058 0.000 2.368 467 S HA -0.146 4.324 4.470 0.000 0.000 0.225 467 S C 2.483 177.028 174.600 -0.092 0.000 1.030 467 S CA 1.159 59.297 58.200 -0.104 0.000 0.999 467 S CB -0.524 62.638 63.200 -0.063 0.000 0.844 467 S HN 0.574 nan 8.310 nan 0.000 0.459 468 C N 1.198 120.476 119.300 -0.036 0.000 2.435 468 C HA -0.027 4.433 4.460 0.000 0.000 0.279 468 C C 2.746 177.758 174.990 0.038 0.000 1.321 468 C CA 1.079 60.101 59.018 0.007 0.000 1.752 468 C CB -1.393 26.367 27.740 0.034 0.000 1.959 468 C HN 0.759 nan 8.230 nan 0.000 0.500 469 Q N 1.115 120.915 119.800 0.001 0.000 2.016 469 Q HA -0.205 4.135 4.340 0.000 0.000 0.200 469 Q C 1.557 177.437 176.000 -0.200 0.000 0.978 469 Q CA 2.077 57.853 55.803 -0.045 0.000 0.833 469 Q CB -0.233 28.441 28.738 -0.106 0.000 0.895 469 Q HN 0.508 nan 8.270 nan 0.000 0.427 470 D N 0.876 121.111 120.400 -0.274 0.000 2.203 470 D HA -0.196 4.444 4.640 0.000 0.000 0.199 470 D C 1.773 177.976 176.300 -0.161 0.000 0.997 470 D CA 1.663 55.509 54.000 -0.255 0.000 0.863 470 D CB -0.306 40.330 40.800 -0.274 0.000 0.928 470 D HN 0.670 nan 8.370 nan 0.000 0.458 471 I N -4.442 116.064 120.570 -0.107 0.000 3.793 471 I HA 0.292 4.462 4.170 0.000 0.000 0.315 471 I C 1.320 177.432 176.117 -0.009 0.000 1.275 471 I CA 0.615 61.877 61.300 -0.064 0.000 1.214 471 I CB 0.036 37.999 38.000 -0.063 0.000 1.018 471 I HN 0.035 nan 8.210 nan 0.000 0.439 472 G N 1.589 110.391 108.800 0.004 0.000 2.157 472 G HA2 -0.209 3.751 3.960 0.000 0.000 0.248 472 G HA3 -0.209 3.751 3.960 0.000 0.000 0.248 472 G C 0.327 175.438 174.900 0.353 0.000 0.979 472 G CA 0.015 45.189 45.100 0.123 0.000 0.650 472 G HN 0.912 nan 8.290 nan 0.000 0.529 473 A N -0.312 122.659 122.820 0.251 0.000 2.316 473 A HA 0.782 5.102 4.320 0.000 0.000 0.284 473 A C 0.937 178.588 177.584 0.111 0.000 1.115 473 A CA 0.271 52.399 52.037 0.152 0.000 0.812 473 A CB 0.681 19.723 19.000 0.069 0.000 1.064 473 A HN 0.246 nan 8.150 nan 0.000 0.489 474 K N 0.219 120.541 120.400 -0.130 0.000 2.387 474 K HA 0.183 4.503 4.320 0.000 0.000 0.203 474 K C -0.326 176.183 176.600 -0.152 0.000 1.030 474 K CA 0.639 56.735 56.287 -0.318 0.000 1.099 474 K CB 0.296 32.416 32.500 -0.633 0.000 0.863 474 K HN 0.852 nan 8.250 nan 0.000 0.529 475 S N -1.515 114.142 115.700 -0.071 0.000 2.558 475 S HA 0.229 4.699 4.470 0.000 0.000 0.277 475 S C 0.509 175.103 174.600 -0.011 0.000 1.143 475 S CA -0.864 57.311 58.200 -0.042 0.000 0.865 475 S CB 0.665 63.836 63.200 -0.048 0.000 1.102 475 S HN 0.025 nan 8.310 nan 0.000 0.454 476 L N 1.096 122.317 121.223 -0.003 0.000 2.189 476 L HA -0.110 4.231 4.340 0.000 0.000 0.214 476 L C 2.527 179.413 176.870 0.027 0.000 1.097 476 L CA 1.748 56.596 54.840 0.013 0.000 0.764 476 L CB -0.925 41.140 42.059 0.010 0.000 0.900 476 L HN 0.874 nan 8.230 nan 0.000 0.436 477 T N -1.578 112.987 114.554 0.017 0.000 2.857 477 T HA -0.227 4.124 4.350 0.000 0.000 0.266 477 T C 1.815 176.537 174.700 0.037 0.000 1.048 477 T CA 1.064 63.180 62.100 0.026 0.000 1.139 477 T CB -0.045 68.826 68.868 0.006 0.000 0.874 477 T HN 0.369 nan 8.240 nan 0.000 0.455 478 Q N 0.640 120.452 119.800 0.021 0.000 2.378 478 Q HA -0.005 4.335 4.340 0.000 0.000 0.205 478 Q C 1.950 177.979 176.000 0.050 0.000 0.954 478 Q CA 0.559 56.379 55.803 0.028 0.000 0.901 478 Q CB 0.021 28.759 28.738 0.001 0.000 0.981 478 Q HN 0.324 nan 8.270 nan 0.000 0.483 479 V N 0.630 120.574 119.914 0.050 0.000 2.407 479 V HA -0.160 3.960 4.120 0.000 0.000 0.245 479 V C 2.194 178.344 176.094 0.093 0.000 1.041 479 V CA 1.635 63.969 62.300 0.057 0.000 1.040 479 V CB -0.359 31.491 31.823 0.044 0.000 0.671 479 V HN 0.335 nan 8.190 nan 0.000 0.455 480 R N 0.389 120.963 120.500 0.122 0.000 2.092 480 R HA -0.029 4.312 4.340 0.000 0.000 0.231 480 R C 2.398 178.888 176.300 0.317 0.000 1.119 480 R CA 1.329 57.558 56.100 0.215 0.000 0.970 480 R CB -0.526 29.923 30.300 0.249 0.000 0.864 480 R HN 0.505 nan 8.270 nan 0.000 0.440 481 A N 1.012 123.954 122.820 0.204 0.000 1.969 481 A HA -0.123 4.197 4.320 0.000 0.000 0.218 481 A C 2.106 179.796 177.584 0.177 0.000 1.169 481 A CA 1.172 53.319 52.037 0.182 0.000 0.635 481 A CB -0.335 18.719 19.000 0.089 0.000 0.810 481 A HN 0.180 nan 8.150 nan 0.000 0.445 482 M N -1.074 118.606 119.600 0.132 0.000 2.296 482 M HA -0.109 4.371 4.480 0.000 0.000 0.265 482 M C 2.228 178.601 176.300 0.121 0.000 1.064 482 M CA 1.855 57.217 55.300 0.104 0.000 1.109 482 M CB -0.278 32.361 32.600 0.064 0.000 1.396 482 M HN 0.707 nan 8.290 nan 0.000 0.430 483 M N -1.884 117.800 119.600 0.140 0.000 2.394 483 M HA 0.019 4.499 4.480 0.000 0.000 0.266 483 M C 1.363 177.735 176.300 0.120 0.000 1.098 483 M CA 1.709 57.102 55.300 0.155 0.000 1.149 483 M CB -0.874 31.841 32.600 0.192 0.000 1.369 483 M HN -0.002 nan 8.290 nan 0.000 0.450 484 Y N 1.454 121.845 120.300 0.152 0.000 2.439 484 Y HA -0.009 4.541 4.550 0.000 0.000 0.292 484 Y C 2.768 178.730 175.900 0.104 0.000 1.130 484 Y CA 1.472 59.647 58.100 0.125 0.000 1.254 484 Y CB -0.496 38.005 38.460 0.068 0.000 1.000 484 Y HN 0.608 nan 8.280 nan 0.000 0.554 485 S N -2.039 113.799 115.700 0.229 0.000 2.458 485 S HA 0.260 4.730 4.470 0.000 0.000 0.223 485 S C 1.924 176.600 174.600 0.127 0.000 1.019 485 S CA 0.570 58.861 58.200 0.153 0.000 0.937 485 S CB 0.065 63.335 63.200 0.117 0.000 0.788 485 S HN 0.524 nan 8.310 nan 0.000 0.511 486 G N 1.100 109.982 108.800 0.136 0.000 2.176 486 G HA2 -0.274 3.686 3.960 0.000 0.000 0.232 486 G HA3 -0.274 3.686 3.960 0.000 0.000 0.232 486 G C 0.558 175.513 174.900 0.092 0.000 0.986 486 G CA 0.421 45.595 45.100 0.123 0.000 0.643 486 G HN 0.521 nan 8.290 nan 0.000 0.522 487 E N -0.720 119.527 120.200 0.078 0.000 2.106 487 E HA 0.054 4.404 4.350 0.000 0.000 0.192 487 E C 1.093 177.706 176.600 0.022 0.000 0.984 487 E CA 0.326 56.755 56.400 0.048 0.000 0.806 487 E CB -0.013 29.716 29.700 0.048 0.000 0.750 487 E HN 0.468 nan 8.360 nan 0.000 0.458 488 L N 2.265 123.500 121.223 0.019 0.000 2.319 488 L HA 0.138 4.478 4.340 0.000 0.000 0.280 488 L C -0.903 175.899 176.870 -0.113 0.000 1.099 488 L CA 0.178 54.967 54.840 -0.084 0.000 0.828 488 L CB 0.777 42.777 42.059 -0.099 0.000 1.150 488 L HN -0.208 nan 8.230 nan 0.000 0.442 489 K N 5.520 125.800 120.400 -0.199 0.000 2.270 489 K HA 0.475 4.795 4.320 0.000 0.000 0.255 489 K C -1.085 175.387 176.600 -0.213 0.000 0.936 489 K CA -0.341 55.894 56.287 -0.087 0.000 0.809 489 K CB 1.639 34.135 32.500 -0.007 0.000 1.131 489 K HN 0.281 nan 8.250 nan 0.000 0.427 490 F N 0.413 120.410 119.950 0.080 0.000 2.541 490 F HA 0.455 4.982 4.527 0.000 0.000 0.331 490 F C 0.515 176.359 175.800 0.073 0.000 1.057 490 F CA -1.000 57.077 58.000 0.128 0.000 0.975 490 F CB 1.415 40.520 39.000 0.175 0.000 1.246 490 F HN 0.441 nan 8.300 nan 0.000 0.484 491 E N 1.398 121.785 120.200 0.311 0.000 2.263 491 E HA 0.229 4.580 4.350 0.000 0.000 0.268 491 E C -1.164 175.546 176.600 0.183 0.000 0.884 491 E CA -0.911 55.592 56.400 0.172 0.000 0.766 491 E CB 1.557 31.321 29.700 0.107 0.000 1.196 491 E HN 0.571 nan 8.360 nan 0.000 0.416 492 K N 3.961 124.414 120.400 0.089 0.000 2.237 492 K HA 0.264 4.584 4.320 0.000 0.000 0.270 492 K C -0.687 175.955 176.600 0.071 0.000 1.015 492 K CA -0.298 56.029 56.287 0.067 0.000 0.949 492 K CB 0.726 33.205 32.500 -0.035 0.000 0.976 492 K HN 0.495 nan 8.250 nan 0.000 0.472 493 R N 2.205 122.754 120.500 0.081 0.000 2.494 493 R HA 0.163 4.503 4.340 0.000 0.000 0.305 493 R C -0.186 176.137 176.300 0.038 0.000 0.959 493 R CA -0.682 55.452 56.100 0.057 0.000 0.864 493 R CB 1.715 32.053 30.300 0.063 0.000 1.159 493 R HN 0.911 nan 8.270 nan 0.000 0.446 494 T N -0.862 113.707 114.554 0.025 0.000 2.802 494 T HA 0.012 4.362 4.350 0.000 0.000 0.305 494 T C 1.385 176.097 174.700 0.020 0.000 1.053 494 T CA -0.310 61.800 62.100 0.016 0.000 1.058 494 T CB 0.801 69.675 68.868 0.011 0.000 0.988 494 T HN 0.498 nan 8.240 nan 0.000 0.539 495 S N 1.708 117.417 115.700 0.015 0.000 2.359 495 S HA -0.133 4.337 4.470 0.000 0.000 0.222 495 S C 2.042 176.653 174.600 0.019 0.000 1.038 495 S CA 1.440 59.651 58.200 0.018 0.000 1.051 495 S CB -0.929 62.278 63.200 0.013 0.000 0.944 495 S HN 0.783 nan 8.310 nan 0.000 0.433 496 S N 1.092 116.800 115.700 0.015 0.000 2.805 496 S HA 0.373 4.844 4.470 0.000 0.000 0.230 496 S C 0.650 175.260 174.600 0.016 0.000 0.968 496 S CA 0.387 58.596 58.200 0.014 0.000 0.976 496 S CB -0.314 62.892 63.200 0.011 0.000 0.787 496 S HN 0.568 nan 8.310 nan 0.000 0.533 497 A N 0.843 123.675 122.820 0.020 0.000 3.105 497 A HA 0.632 4.952 4.320 0.000 0.000 0.297 497 A C -0.004 177.596 177.584 0.027 0.000 0.977 497 A CA -0.440 51.610 52.037 0.022 0.000 1.020 497 A CB 0.460 19.474 19.000 0.023 0.000 1.098 497 A HN 0.359 nan 8.150 nan 0.000 0.497 498 Q N 0.000 119.816 119.800 0.026 0.000 2.315 498 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 498 Q CA 0.000 55.822 55.803 0.031 0.000 1.022 498 Q CB 0.000 28.759 28.738 0.035 0.000 1.108 498 Q HN 0.000 nan 8.270 nan 0.000 0.481