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 1ylz_1_A DATA FIRST_RESID 25 DATA SEQUENCE QTSAVQQKLA ALEKSSGGRL GVALIDTADN TQVXLYRGDE RFPMCSTSKV DATA SEQUENCE MAAAAVLKQS ETQKQLLNQP VEIKPADLVN YNPIAEKHVN GTMTLAELSA DATA SEQUENCE AALQYSDNTA MNKLIAQLGG PGGVTAFARA IGDETFRLDR TEPTLNTAIP DATA SEQUENCE GDPRDTTTPR AMAQTLRQLT LGHALGETQR AQLVTWLKGN TTGAASIRAG DATA SEQUENCE LPTSWTVGDK TGSGXDYGTT NDIAVIWPXQ GRAPLVLVTY FTQPQQNAES DATA SEQUENCE RRDVLASAAR IIAEGL 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 25 Q HA 0.000 nan 4.340 nan 0.000 0.214 25 Q C 0.000 176.021 176.000 0.034 0.000 1.003 25 Q CA 0.000 55.818 55.803 0.024 0.000 1.022 25 Q CB 0.000 28.750 28.738 0.020 0.000 1.108 26 T N 1.891 116.468 114.554 0.038 0.000 2.753 26 T HA 0.597 4.947 4.350 -0.000 0.000 0.297 26 T C -0.233 174.493 174.700 0.045 0.000 0.981 26 T CA 0.137 62.268 62.100 0.052 0.000 0.956 26 T CB 1.019 69.922 68.868 0.058 0.000 0.936 26 T HN 0.417 nan 8.240 nan 0.000 0.463 27 S N 2.515 118.244 115.700 0.048 0.000 2.632 27 S HA 0.553 5.023 4.470 -0.000 0.000 0.267 27 S C 1.843 176.462 174.600 0.030 0.000 1.276 27 S CA -0.383 57.839 58.200 0.036 0.000 0.998 27 S CB 0.911 64.133 63.200 0.036 0.000 0.953 27 S HN 0.689 nan 8.310 nan 0.000 0.547 28 A N 1.279 124.110 122.820 0.019 0.000 1.908 28 A HA -0.032 4.288 4.320 -0.000 0.000 0.218 28 A C 2.160 179.745 177.584 0.002 0.000 1.181 28 A CA 1.821 53.864 52.037 0.010 0.000 0.627 28 A CB -1.393 17.611 19.000 0.006 0.000 0.818 28 A HN 0.808 nan 8.150 nan 0.000 0.445 29 V N -0.238 119.680 119.914 0.006 0.000 2.295 29 V HA -0.327 3.793 4.120 -0.000 0.000 0.246 29 V C 2.648 178.732 176.094 -0.018 0.000 1.049 29 V CA 2.350 64.646 62.300 -0.006 0.000 1.024 29 V CB -0.857 30.971 31.823 0.008 0.000 0.648 29 V HN 0.666 nan 8.190 nan 0.000 0.447 30 Q N -0.718 119.096 119.800 0.024 0.000 2.119 30 Q HA -0.267 4.073 4.340 -0.000 0.000 0.201 30 Q C 2.343 178.346 176.000 0.005 0.000 0.972 30 Q CA 1.699 57.538 55.803 0.060 0.000 0.847 30 Q CB -0.167 28.668 28.738 0.162 0.000 0.903 30 Q HN 0.673 nan 8.270 nan 0.000 0.433 31 Q N 0.995 120.804 119.800 0.014 0.000 2.079 31 Q HA -0.182 4.158 4.340 -0.000 0.000 0.200 31 Q C 1.620 177.591 176.000 -0.048 0.000 0.974 31 Q CA 1.248 57.053 55.803 0.004 0.000 0.840 31 Q CB 0.195 28.941 28.738 0.014 0.000 0.898 31 Q HN 0.209 nan 8.270 nan 0.000 0.430 32 K N 0.003 120.365 120.400 -0.063 0.000 2.097 32 K HA -0.102 4.218 4.320 -0.000 0.000 0.205 32 K C 2.066 178.577 176.600 -0.148 0.000 1.050 32 K CA 1.054 57.292 56.287 -0.082 0.000 0.938 32 K CB -0.025 32.436 32.500 -0.064 0.000 0.718 32 K HN 0.230 nan 8.250 nan 0.000 0.442 33 L N 0.326 121.403 121.223 -0.243 0.000 2.093 33 L HA -0.151 4.189 4.340 -0.000 0.000 0.208 33 L C 2.523 179.068 176.870 -0.541 0.000 1.085 33 L CA 0.960 55.541 54.840 -0.432 0.000 0.755 33 L CB -0.514 41.168 42.059 -0.628 0.000 0.904 33 L HN 0.200 nan 8.230 nan 0.000 0.435 34 A N 0.078 122.627 122.820 -0.452 0.000 1.930 34 A HA -0.131 4.189 4.320 -0.000 0.000 0.217 34 A C 2.548 180.104 177.584 -0.046 0.000 1.175 34 A CA 1.599 53.547 52.037 -0.148 0.000 0.627 34 A CB -0.609 18.440 19.000 0.081 0.000 0.815 34 A HN 0.383 nan 8.150 nan 0.000 0.443 35 A N -0.243 122.541 122.820 -0.060 0.000 1.877 35 A HA -0.033 4.287 4.320 -0.000 0.000 0.216 35 A C 2.144 179.707 177.584 -0.034 0.000 1.186 35 A CA 1.739 53.759 52.037 -0.029 0.000 0.620 35 A CB -0.684 18.297 19.000 -0.032 0.000 0.822 35 A HN 0.803 nan 8.150 nan 0.000 0.443 36 L N 0.252 121.431 121.223 -0.073 0.000 2.012 36 L HA -0.186 4.154 4.340 -0.000 0.000 0.210 36 L C 2.289 179.142 176.870 -0.027 0.000 1.073 36 L CA 2.878 57.675 54.840 -0.071 0.000 0.748 36 L CB -0.746 41.245 42.059 -0.114 0.000 0.891 36 L HN 0.616 nan 8.230 nan 0.000 0.431 37 E N -0.518 119.680 120.200 -0.005 0.000 2.085 37 E HA -0.332 4.018 4.350 -0.000 0.000 0.194 37 E C 2.181 178.864 176.600 0.139 0.000 0.994 37 E CA 1.464 57.941 56.400 0.128 0.000 0.801 37 E CB -0.100 29.721 29.700 0.201 0.000 0.743 37 E HN 0.377 nan 8.360 nan 0.000 0.453 38 K N 0.562 121.015 120.400 0.090 0.000 2.057 38 K HA -0.060 4.260 4.320 -0.000 0.000 0.207 38 K C 2.045 178.688 176.600 0.071 0.000 1.049 38 K CA 1.957 58.293 56.287 0.082 0.000 0.931 38 K CB -0.385 32.151 32.500 0.059 0.000 0.714 38 K HN 0.010 nan 8.250 nan 0.000 0.440 39 S N -0.096 115.632 115.700 0.047 0.000 2.447 39 S HA -0.100 4.370 4.470 -0.000 0.000 0.233 39 S C 1.818 176.451 174.600 0.056 0.000 1.006 39 S CA 1.093 59.315 58.200 0.036 0.000 0.957 39 S CB -0.348 62.856 63.200 0.008 0.000 0.773 39 S HN 0.605 nan 8.310 nan 0.000 0.507 40 S N 0.811 116.563 115.700 0.087 0.000 2.461 40 S HA 0.217 4.687 4.470 -0.000 0.000 0.228 40 S C 1.809 176.550 174.600 0.235 0.000 1.005 40 S CA 1.036 59.322 58.200 0.145 0.000 0.942 40 S CB -0.478 62.817 63.200 0.158 0.000 0.776 40 S HN 0.751 nan 8.310 nan 0.000 0.514 41 G N 0.281 109.194 108.800 0.188 0.000 2.212 41 G HA2 -0.148 3.812 3.960 -0.000 0.000 0.266 41 G HA3 -0.148 3.812 3.960 -0.000 0.000 0.266 41 G C 0.515 175.503 174.900 0.147 0.000 0.978 41 G CA 0.310 45.499 45.100 0.148 0.000 0.632 41 G HN 1.141 nan 8.290 nan 0.000 0.537 42 G N -0.916 108.027 108.800 0.237 0.000 2.857 42 G HA2 0.672 4.632 3.960 -0.000 0.000 0.217 42 G HA3 0.672 4.632 3.960 -0.000 0.000 0.217 42 G C -0.279 174.659 174.900 0.064 0.000 1.357 42 G CA -0.178 44.910 45.100 -0.020 0.000 1.033 42 G HN 0.584 nan 8.290 nan 0.000 0.571 43 R N -0.716 119.730 120.500 -0.091 0.000 2.439 43 R HA 0.569 4.909 4.340 -0.000 0.000 0.310 43 R C -1.708 174.847 176.300 0.425 0.000 0.955 43 R CA -0.620 55.576 56.100 0.161 0.000 0.853 43 R CB 1.359 31.688 30.300 0.048 0.000 1.171 43 R HN 0.356 nan 8.270 nan 0.000 0.449 44 L N 3.275 124.848 121.223 0.584 0.000 2.329 44 L HA 0.765 5.105 4.340 -0.000 0.000 0.279 44 L C -0.793 176.381 176.870 0.507 0.000 1.014 44 L CA -0.085 55.104 54.840 0.582 0.000 0.814 44 L CB 2.138 44.480 42.059 0.471 0.000 1.257 44 L HN 0.723 nan 8.230 nan 0.000 0.424 45 G N 4.247 113.084 108.800 0.062 0.000 2.590 45 G HA2 0.644 4.604 3.960 -0.000 0.000 0.310 45 G HA3 0.644 4.604 3.960 -0.000 0.000 0.310 45 G C -1.863 173.032 174.900 -0.008 0.000 1.347 45 G CA -0.448 44.591 45.100 -0.101 0.000 0.963 45 G HN 0.548 nan 8.290 nan 0.000 0.494 46 V N 0.643 120.635 119.914 0.130 0.000 2.709 46 V HA 0.865 4.985 4.120 -0.000 0.000 0.308 46 V C -0.093 176.063 176.094 0.104 0.000 1.062 46 V CA -0.805 61.561 62.300 0.110 0.000 0.901 46 V CB 1.750 33.646 31.823 0.121 0.000 1.003 46 V HN 1.265 nan 8.190 nan 0.000 0.425 47 A N 4.302 127.170 122.820 0.079 0.000 2.402 47 A HA 0.859 5.179 4.320 -0.000 0.000 0.291 47 A C -1.471 176.139 177.584 0.043 0.000 1.051 47 A CA -0.427 51.649 52.037 0.065 0.000 0.716 47 A CB 1.471 20.510 19.000 0.064 0.000 1.223 47 A HN 0.980 nan 8.150 nan 0.000 0.425 48 L N 3.240 124.483 121.223 0.033 0.000 2.329 48 L HA 0.841 5.181 4.340 -0.000 0.000 0.279 48 L C -1.147 175.724 176.870 0.002 0.000 1.014 48 L CA -0.356 54.492 54.840 0.014 0.000 0.814 48 L CB 1.173 43.243 42.059 0.018 0.000 1.257 48 L HN 0.580 nan 8.230 nan 0.000 0.424 49 I N 4.054 124.613 120.570 -0.020 0.000 2.418 49 I HA 0.319 4.489 4.170 -0.000 0.000 0.287 49 I C -1.017 175.067 176.117 -0.054 0.000 1.008 49 I CA -0.610 60.671 61.300 -0.031 0.000 1.104 49 I CB 1.726 39.703 38.000 -0.037 0.000 1.264 49 I HN 0.540 nan 8.210 nan 0.000 0.438 50 D N 4.580 124.952 120.400 -0.047 0.000 2.347 50 D HA 0.092 4.732 4.640 -0.000 0.000 0.235 50 D C 1.200 177.459 176.300 -0.068 0.000 1.149 50 D CA -0.238 53.723 54.000 -0.065 0.000 0.850 50 D CB 1.415 42.187 40.800 -0.047 0.000 1.061 50 D HN 0.673 nan 8.370 nan 0.000 0.487 51 T N 0.922 115.420 114.554 -0.094 0.000 3.160 51 T HA 0.116 4.466 4.350 -0.000 0.000 0.257 51 T C 1.640 176.302 174.700 -0.063 0.000 1.147 51 T CA 0.532 62.584 62.100 -0.080 0.000 1.064 51 T CB 0.131 68.939 68.868 -0.101 0.000 0.949 51 T HN 0.265 nan 8.240 nan 0.000 0.526 52 A N 2.920 125.701 122.820 -0.064 0.000 1.873 52 A HA -0.024 4.296 4.320 -0.000 0.000 0.215 52 A C 2.028 179.592 177.584 -0.033 0.000 1.186 52 A CA 1.598 53.606 52.037 -0.048 0.000 0.616 52 A CB -0.386 18.583 19.000 -0.051 0.000 0.823 52 A HN 0.724 nan 8.150 nan 0.000 0.442 53 D N -3.711 116.670 120.400 -0.031 0.000 2.500 53 D HA 0.060 4.700 4.640 -0.000 0.000 0.217 53 D C 0.100 176.389 176.300 -0.018 0.000 1.159 53 D CA 0.255 54.243 54.000 -0.020 0.000 0.828 53 D CB -0.481 40.310 40.800 -0.016 0.000 1.039 53 D HN 0.257 nan 8.370 nan 0.000 0.512 54 N N 0.389 119.075 118.700 -0.024 0.000 2.828 54 N HA -0.157 4.583 4.740 -0.000 0.000 0.248 54 N C -0.209 175.291 175.510 -0.016 0.000 1.044 54 N CA 1.457 54.494 53.050 -0.022 0.000 0.851 54 N CB -2.360 36.117 38.487 -0.016 0.000 1.136 54 N HN 0.660 nan 8.380 nan 0.000 0.572 55 T N -1.563 112.982 114.554 -0.014 0.000 2.898 55 T HA 0.438 4.788 4.350 -0.000 0.000 0.301 55 T C 0.309 175.006 174.700 -0.005 0.000 1.049 55 T CA -0.257 61.839 62.100 -0.006 0.000 1.095 55 T CB 1.875 70.741 68.868 -0.003 0.000 0.976 55 T HN 0.138 nan 8.240 nan 0.000 0.539 56 Q N 0.673 120.475 119.800 0.004 0.000 2.377 56 Q HA 0.719 5.059 4.340 -0.000 0.000 0.271 56 Q C -0.988 175.025 176.000 0.021 0.000 1.077 56 Q CA -1.112 54.698 55.803 0.010 0.000 0.820 56 Q CB 2.631 31.377 28.738 0.012 0.000 1.347 56 Q HN 0.569 nan 8.270 nan 0.000 0.444 60 Y N 2.071 122.400 120.300 0.049 0.000 2.331 60 Y HA 0.544 5.094 4.550 0.000 0.000 0.326 60 Y C 0.283 176.244 175.900 0.101 0.000 1.020 60 Y CA -0.747 57.392 58.100 0.065 0.000 1.136 60 Y CB 1.391 39.888 38.460 0.061 0.000 1.157 60 Y HN 0.588 nan 8.280 nan 0.000 0.444 61 R N 2.957 123.214 120.500 -0.404 0.000 3.516 61 R HA -0.226 4.114 4.340 -0.000 0.000 0.271 61 R C 1.139 177.470 176.300 0.051 0.000 1.098 61 R CA 0.777 56.780 56.100 -0.162 0.000 0.732 61 R CB -1.622 28.645 30.300 -0.056 0.000 1.152 61 R HN 0.999 nan 8.270 nan 0.000 0.455 62 G N 0.205 109.020 108.800 0.025 0.000 2.470 62 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.220 62 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.220 62 G C 0.791 175.720 174.900 0.048 0.000 1.121 62 G CA 0.856 45.989 45.100 0.053 0.000 0.766 62 G HN 0.373 nan 8.290 nan 0.000 0.553 63 D N 0.057 120.473 120.400 0.026 0.000 2.440 63 D HA 0.115 4.755 4.640 -0.000 0.000 0.216 63 D C 0.348 176.646 176.300 -0.004 0.000 1.150 63 D CA -0.028 53.978 54.000 0.010 0.000 0.832 63 D CB 0.658 41.453 40.800 -0.008 0.000 0.992 63 D HN 0.417 nan 8.370 nan 0.000 0.502 64 E N 1.046 121.259 120.200 0.021 0.000 2.313 64 E HA 0.308 4.658 4.350 -0.000 0.000 0.272 64 E C 0.298 176.862 176.600 -0.060 0.000 1.038 64 E CA -0.405 55.955 56.400 -0.065 0.000 0.863 64 E CB 1.806 31.419 29.700 -0.145 0.000 1.060 64 E HN -0.132 nan 8.360 nan 0.000 0.402 65 R N 1.609 121.987 120.500 -0.204 0.000 2.410 65 R HA 0.414 4.754 4.340 -0.000 0.000 0.288 65 R C -0.770 175.297 176.300 -0.389 0.000 1.051 65 R CA -0.124 55.869 56.100 -0.179 0.000 1.021 65 R CB 0.552 30.753 30.300 -0.164 0.000 1.032 65 R HN 0.336 nan 8.270 nan 0.000 0.481 66 F N 1.849 121.666 119.950 -0.221 0.000 2.588 66 F HA 0.365 4.892 4.527 0.000 0.000 0.310 66 F C -2.037 173.669 175.800 -0.156 0.000 1.082 66 F CA -2.872 55.014 58.000 -0.189 0.000 0.929 66 F CB 1.826 40.682 39.000 -0.240 0.000 1.254 66 F HN 0.325 nan 8.300 nan 0.000 0.455 67 P HA 0.218 nan 4.420 nan 0.000 0.271 67 P C 0.292 177.714 177.300 0.204 0.000 1.220 67 P CA -0.007 63.148 63.100 0.092 0.000 0.768 67 P CB 0.704 32.451 31.700 0.079 0.000 0.848 68 M N 1.198 120.892 119.600 0.157 0.000 2.254 68 M HA -0.091 4.389 4.480 -0.000 0.000 0.265 68 M C 1.036 177.475 176.300 0.231 0.000 1.066 68 M CA 0.957 56.428 55.300 0.286 0.000 1.123 68 M CB -0.623 32.086 32.600 0.182 0.000 1.388 68 M HN 0.417 nan 8.290 nan 0.000 0.425 69 C N -0.859 118.529 119.300 0.146 0.000 0.168 69 C HA -0.281 4.179 4.460 -0.000 0.000 0.017 69 C C 2.153 177.210 174.990 0.113 0.000 0.171 69 C CA 0.729 59.815 59.018 0.112 0.000 0.499 69 C CB -1.786 26.018 27.740 0.107 0.000 3.212 69 C HN 0.562 nan 8.230 nan 0.000 1.118 70 S N 0.943 116.700 115.700 0.093 0.000 2.547 70 S HA -0.092 4.378 4.470 -0.000 0.000 0.235 70 S C 1.659 176.319 174.600 0.100 0.000 0.980 70 S CA 1.574 59.829 58.200 0.091 0.000 0.941 70 S CB -0.481 62.764 63.200 0.075 0.000 0.763 70 S HN 0.978 nan 8.310 nan 0.000 0.532 71 T N 0.654 115.274 114.554 0.110 0.000 2.929 71 T HA -0.101 4.249 4.350 -0.000 0.000 0.271 71 T C 1.871 176.691 174.700 0.200 0.000 1.085 71 T CA 1.283 63.457 62.100 0.124 0.000 1.125 71 T CB -0.606 68.322 68.868 0.099 0.000 0.874 71 T HN 0.479 nan 8.240 nan 0.000 0.494 72 S N 1.512 117.352 115.700 0.233 0.000 2.469 72 S HA -0.035 4.435 4.470 -0.000 0.000 0.238 72 S C 1.847 176.596 174.600 0.247 0.000 0.998 72 S CA 0.505 58.902 58.200 0.328 0.000 0.957 72 S CB -0.506 62.859 63.200 0.275 0.000 0.764 72 S HN 0.627 nan 8.310 nan 0.000 0.514 73 K N 0.789 121.283 120.400 0.157 0.000 2.283 73 K HA 0.061 4.381 4.320 -0.000 0.000 0.202 73 K C 1.858 178.509 176.600 0.085 0.000 1.048 73 K CA 1.000 57.348 56.287 0.101 0.000 0.948 73 K CB -0.366 32.173 32.500 0.064 0.000 0.742 73 K HN 0.278 nan 8.250 nan 0.000 0.458 74 V N 1.223 121.202 119.914 0.108 0.000 2.343 74 V HA -0.264 3.856 4.120 -0.000 0.000 0.247 74 V C 2.255 178.403 176.094 0.090 0.000 1.051 74 V CA 1.645 64.007 62.300 0.103 0.000 1.036 74 V CB -0.303 31.589 31.823 0.114 0.000 0.654 74 V HN 0.328 nan 8.190 nan 0.000 0.451 75 M N 0.513 120.162 119.600 0.081 0.000 2.159 75 M HA -0.054 4.426 4.480 -0.000 0.000 0.263 75 M C 2.030 178.335 176.300 0.008 0.000 1.063 75 M CA 2.091 57.398 55.300 0.013 0.000 1.110 75 M CB -0.586 31.832 32.600 -0.303 0.000 1.374 75 M HN 0.268 nan 8.290 nan 0.000 0.411 76 A N -0.421 122.424 122.820 0.040 0.000 1.898 76 A HA 0.070 4.390 4.320 -0.000 0.000 0.216 76 A C 2.333 179.878 177.584 -0.065 0.000 1.181 76 A CA 1.823 53.859 52.037 -0.001 0.000 0.620 76 A CB -1.366 17.660 19.000 0.044 0.000 0.819 76 A HN 0.597 nan 8.150 nan 0.000 0.442 77 A N -0.133 122.669 122.820 -0.029 0.000 1.933 77 A HA 0.179 4.499 4.320 -0.000 0.000 0.218 77 A C 2.476 180.054 177.584 -0.010 0.000 1.175 77 A CA 1.998 54.024 52.037 -0.018 0.000 0.628 77 A CB -0.945 18.054 19.000 -0.001 0.000 0.814 77 A HN 1.033 nan 8.150 nan 0.000 0.444 78 A N -0.165 122.630 122.820 -0.041 0.000 1.933 78 A HA 0.190 4.510 4.320 -0.000 0.000 0.218 78 A C 2.466 179.705 177.584 -0.575 0.000 1.175 78 A CA 1.914 53.886 52.037 -0.109 0.000 0.628 78 A CB -0.906 18.149 19.000 0.092 0.000 0.814 78 A HN 1.022 nan 8.150 nan 0.000 0.444 79 A N -0.543 121.739 122.820 -0.897 0.000 1.933 79 A HA 0.005 4.325 4.320 -0.000 0.000 0.218 79 A C 2.196 179.463 177.584 -0.529 0.000 1.175 79 A CA 1.782 53.068 52.037 -1.252 0.000 0.628 79 A CB -0.807 17.756 19.000 -0.729 0.000 0.814 79 A HN 0.382 nan 8.150 nan 0.000 0.444 80 V N -0.030 119.718 119.914 -0.277 0.000 2.427 80 V HA -0.212 3.908 4.120 -0.000 0.000 0.248 80 V C 2.519 178.568 176.094 -0.075 0.000 1.051 80 V CA 1.695 63.921 62.300 -0.123 0.000 1.048 80 V CB -0.725 31.064 31.823 -0.055 0.000 0.666 80 V HN 0.558 nan 8.190 nan 0.000 0.456 81 L N 0.043 121.232 121.223 -0.057 0.000 2.042 81 L HA -0.214 4.126 4.340 -0.000 0.000 0.210 81 L C 2.626 179.474 176.870 -0.037 0.000 1.076 81 L CA 1.749 56.587 54.840 -0.004 0.000 0.749 81 L CB -0.543 41.538 42.059 0.036 0.000 0.893 81 L HN 0.302 nan 8.230 nan 0.000 0.432 82 K N 0.400 120.735 120.400 -0.109 0.000 2.057 82 K HA -0.204 4.116 4.320 -0.000 0.000 0.207 82 K C 2.050 178.639 176.600 -0.017 0.000 1.049 82 K CA 1.577 57.844 56.287 -0.032 0.000 0.931 82 K CB -0.204 32.294 32.500 -0.004 0.000 0.714 82 K HN 0.289 nan 8.250 nan 0.000 0.440 83 Q N -0.101 119.666 119.800 -0.054 0.000 2.135 83 Q HA -0.132 4.208 4.340 -0.000 0.000 0.204 83 Q C 1.948 177.946 176.000 -0.004 0.000 0.981 83 Q CA 1.829 57.620 55.803 -0.020 0.000 0.856 83 Q CB -0.215 28.505 28.738 -0.031 0.000 0.902 83 Q HN 0.559 nan 8.270 nan 0.000 0.425 84 S N 0.245 115.943 115.700 -0.005 0.000 2.507 84 S HA -0.125 4.345 4.470 -0.000 0.000 0.235 84 S C 1.409 176.014 174.600 0.008 0.000 0.988 84 S CA 0.773 58.977 58.200 0.006 0.000 0.944 84 S CB -0.076 63.132 63.200 0.015 0.000 0.762 84 S HN 0.329 nan 8.310 nan 0.000 0.526 85 E N 1.170 121.377 120.200 0.011 0.000 2.204 85 E HA -0.078 4.272 4.350 -0.000 0.000 0.194 85 E C 1.590 178.199 176.600 0.014 0.000 0.989 85 E CA 1.494 57.903 56.400 0.015 0.000 0.824 85 E CB -0.179 29.537 29.700 0.027 0.000 0.756 85 E HN 0.915 nan 8.360 nan 0.000 0.477 86 T N -2.465 112.098 114.554 0.014 0.000 3.054 86 T HA 0.159 4.509 4.350 -0.000 0.000 0.255 86 T C 0.497 175.202 174.700 0.010 0.000 1.035 86 T CA -0.321 61.787 62.100 0.013 0.000 0.941 86 T CB 0.352 69.230 68.868 0.016 0.000 1.026 86 T HN -0.099 nan 8.240 nan 0.000 0.533 87 Q N 0.970 120.775 119.800 0.009 0.000 2.695 87 Q HA 0.357 4.697 4.340 -0.000 0.000 0.246 87 Q C 0.589 176.594 176.000 0.007 0.000 0.961 87 Q CA -0.388 55.420 55.803 0.008 0.000 0.708 87 Q CB 1.957 30.700 28.738 0.007 0.000 1.282 87 Q HN 0.218 nan 8.270 nan 0.000 0.482 88 K N 1.127 121.531 120.400 0.006 0.000 2.218 88 K HA -0.182 4.138 4.320 -0.000 0.000 0.205 88 K C 0.996 177.600 176.600 0.007 0.000 1.046 88 K CA 1.492 57.782 56.287 0.005 0.000 0.933 88 K CB 0.498 33.000 32.500 0.003 0.000 0.728 88 K HN 0.398 nan 8.250 nan 0.000 0.454 89 Q N 0.153 119.957 119.800 0.008 0.000 2.282 89 Q HA 0.015 4.355 4.340 -0.000 0.000 0.206 89 Q C 1.579 177.586 176.000 0.012 0.000 0.878 89 Q CA 0.030 55.839 55.803 0.009 0.000 0.944 89 Q CB 0.371 29.113 28.738 0.007 0.000 1.100 89 Q HN 0.232 nan 8.270 nan 0.000 0.509 90 L N 0.501 121.731 121.223 0.013 0.000 2.042 90 L HA -0.135 4.205 4.340 -0.000 0.000 0.210 90 L C 1.777 178.660 176.870 0.022 0.000 1.076 90 L CA 1.673 56.521 54.840 0.014 0.000 0.749 90 L CB -0.474 41.592 42.059 0.012 0.000 0.893 90 L HN 0.190 nan 8.230 nan 0.000 0.432 91 L N -0.410 120.834 121.223 0.035 0.000 2.362 91 L HA -0.124 4.216 4.340 -0.000 0.000 0.219 91 L C 1.402 178.299 176.870 0.044 0.000 1.134 91 L CA 0.473 55.348 54.840 0.059 0.000 0.807 91 L CB -0.579 41.534 42.059 0.091 0.000 0.927 91 L HN 0.379 nan 8.230 nan 0.000 0.447 92 N N -0.554 118.163 118.700 0.028 0.000 2.336 92 N HA 0.013 4.753 4.740 -0.000 0.000 0.189 92 N C 0.261 175.776 175.510 0.008 0.000 1.113 92 N CA 0.204 53.265 53.050 0.019 0.000 0.858 92 N CB 0.214 38.710 38.487 0.016 0.000 0.970 92 N HN 0.393 nan 8.380 nan 0.000 0.471 93 Q N 1.595 121.398 119.800 0.006 0.000 2.297 93 Q HA 0.164 4.504 4.340 -0.000 0.000 0.267 93 Q C -2.280 173.714 176.000 -0.010 0.000 1.006 93 Q CA -1.410 54.393 55.803 -0.001 0.000 0.896 93 Q CB 0.644 29.382 28.738 -0.000 0.000 1.186 93 Q HN 0.097 nan 8.270 nan 0.000 0.392 94 P HA 0.096 nan 4.420 nan 0.000 0.279 94 P C -1.104 176.183 177.300 -0.021 0.000 1.239 94 P CA -0.190 62.898 63.100 -0.020 0.000 0.789 94 P CB 0.873 32.565 31.700 -0.013 0.000 0.933 95 V N 2.386 122.281 119.914 -0.032 0.000 2.487 95 V HA 0.260 4.380 4.120 -0.000 0.000 0.298 95 V C 0.290 176.368 176.094 -0.027 0.000 1.028 95 V CA -0.831 61.452 62.300 -0.029 0.000 0.860 95 V CB 1.408 33.209 31.823 -0.035 0.000 0.991 95 V HN 0.543 nan 8.190 nan 0.000 0.427 96 E N 4.932 125.124 120.200 -0.014 0.000 2.384 96 E HA 0.228 4.578 4.350 -0.000 0.000 0.266 96 E C -0.969 175.627 176.600 -0.007 0.000 1.012 96 E CA -0.358 56.038 56.400 -0.007 0.000 0.901 96 E CB 0.664 30.363 29.700 -0.002 0.000 0.967 96 E HN 0.479 nan 8.360 nan 0.000 0.435 97 I N 4.974 125.546 120.570 0.002 0.000 2.362 97 I HA 0.289 4.459 4.170 -0.000 0.000 0.289 97 I C 0.013 176.136 176.117 0.010 0.000 0.994 97 I CA -0.570 60.733 61.300 0.007 0.000 1.158 97 I CB 0.969 38.982 38.000 0.022 0.000 1.315 97 I HN 0.570 nan 8.210 nan 0.000 0.451 98 K N 6.717 127.120 120.400 0.005 0.000 2.221 98 K HA 0.467 4.787 4.320 -0.000 0.000 0.243 98 K C -1.891 174.710 176.600 0.002 0.000 0.968 98 K CA -1.567 54.722 56.287 0.003 0.000 0.846 98 K CB 1.602 34.104 32.500 0.002 0.000 1.141 98 K HN 0.069 nan 8.250 nan 0.000 0.434 99 P HA -0.229 nan 4.420 nan 0.000 0.216 99 P C 0.902 178.202 177.300 -0.000 0.000 1.153 99 P CA 1.476 64.575 63.100 -0.002 0.000 0.858 99 P CB 0.103 31.802 31.700 -0.002 0.000 0.789 100 A N -0.678 122.143 122.820 0.001 0.000 2.172 100 A HA -0.144 4.176 4.320 -0.000 0.000 0.216 100 A C 1.638 179.225 177.584 0.004 0.000 1.154 100 A CA 1.437 53.476 52.037 0.003 0.000 0.701 100 A CB -1.018 17.984 19.000 0.004 0.000 0.789 100 A HN 0.094 nan 8.150 nan 0.000 0.465 101 D N -0.191 120.211 120.400 0.002 0.000 2.323 101 D HA 0.076 4.716 4.640 -0.000 0.000 0.209 101 D C 0.618 176.919 176.300 0.002 0.000 0.973 101 D CA 0.227 54.229 54.000 0.002 0.000 0.874 101 D CB -0.142 40.657 40.800 -0.000 0.000 0.930 101 D HN 0.402 nan 8.370 nan 0.000 0.521 102 L N 1.326 122.549 121.223 0.000 0.000 2.456 102 L HA 0.096 4.436 4.340 -0.000 0.000 0.272 102 L C 1.076 177.951 176.870 0.009 0.000 1.189 102 L CA -0.306 54.533 54.840 -0.002 0.000 0.846 102 L CB 0.758 42.812 42.059 -0.007 0.000 1.111 102 L HN -0.127 nan 8.230 nan 0.000 0.475 103 V N -0.004 119.919 119.914 0.015 0.000 6.149 103 V HA 0.361 4.481 4.120 -0.000 0.000 0.279 103 V C 0.945 177.068 176.094 0.048 0.000 1.601 103 V CA -0.052 62.267 62.300 0.032 0.000 0.658 103 V CB 0.736 32.581 31.823 0.038 0.000 1.462 103 V HN 0.811 nan 8.190 nan 0.000 0.397 104 N N -0.707 118.040 118.700 0.077 0.000 2.415 104 N HA 0.028 4.768 4.740 -0.000 0.000 0.176 104 N C -0.014 175.608 175.510 0.186 0.000 1.042 104 N CA 0.911 54.024 53.050 0.104 0.000 0.902 104 N CB 0.321 38.864 38.487 0.094 0.000 0.986 104 N HN 0.850 nan 8.380 nan 0.000 0.447 105 Y N 1.183 121.494 120.300 0.018 0.000 2.287 105 Y HA 0.308 4.858 4.550 -0.000 0.000 0.325 105 Y C -1.519 174.393 175.900 0.020 0.000 1.139 105 Y CA -1.014 57.099 58.100 0.021 0.000 1.167 105 Y CB 0.790 39.267 38.460 0.028 0.000 1.158 105 Y HN 0.097 nan 8.280 nan 0.000 0.434 106 N N 6.832 125.292 118.700 -0.400 0.000 2.700 106 N HA 0.135 4.875 4.740 -0.000 0.000 0.242 106 N C -2.865 172.436 175.510 -0.349 0.000 1.541 106 N CA -1.270 51.587 53.050 -0.321 0.000 0.764 106 N CB 1.395 39.804 38.487 -0.130 0.000 1.319 106 N HN 0.399 nan 8.380 nan 0.000 0.518 107 P HA -0.052 nan 4.420 nan 0.000 0.220 107 P C 1.254 178.397 177.300 -0.261 0.000 1.148 107 P CA 0.716 63.596 63.100 -0.367 0.000 0.803 107 P CB 0.564 32.033 31.700 -0.386 0.000 0.782 108 I N -0.271 120.152 120.570 -0.245 0.000 2.729 108 I HA 0.066 4.236 4.170 -0.000 0.000 0.256 108 I C 2.533 178.647 176.117 -0.005 0.000 1.115 108 I CA 0.743 61.946 61.300 -0.162 0.000 1.446 108 I CB -1.995 35.887 38.000 -0.197 0.000 1.176 108 I HN -0.120 nan 8.210 nan 0.000 0.446 109 A N 1.661 124.465 122.820 -0.026 0.000 1.972 109 A HA -0.210 4.110 4.320 -0.000 0.000 0.219 109 A C 2.116 179.717 177.584 0.028 0.000 1.169 109 A CA 1.751 53.810 52.037 0.036 0.000 0.635 109 A CB -0.812 18.175 19.000 -0.023 0.000 0.810 109 A HN 0.668 nan 8.150 nan 0.000 0.446 110 E N 0.157 120.331 120.200 -0.044 0.000 2.338 110 E HA -0.163 4.187 4.350 -0.000 0.000 0.197 110 E C 1.480 178.032 176.600 -0.080 0.000 1.007 110 E CA 1.097 57.465 56.400 -0.053 0.000 0.849 110 E CB -0.264 29.394 29.700 -0.070 0.000 0.774 110 E HN 0.592 nan 8.360 nan 0.000 0.506 111 K N 0.088 120.410 120.400 -0.130 0.000 2.365 111 K HA -0.034 4.286 4.320 -0.000 0.000 0.199 111 K C 1.006 177.362 176.600 -0.406 0.000 1.045 111 K CA 0.756 56.876 56.287 -0.278 0.000 0.962 111 K CB 0.047 32.316 32.500 -0.385 0.000 0.759 111 K HN 0.391 nan 8.250 nan 0.000 0.469 112 H N 0.118 119.154 119.070 -0.058 0.000 2.592 112 H HA 0.077 4.633 4.556 -0.000 0.000 0.279 112 H C 0.177 175.482 175.328 -0.037 0.000 1.089 112 H CA -0.230 55.791 56.048 -0.046 0.000 1.150 112 H CB 0.217 29.950 29.762 -0.048 0.000 1.575 112 H HN -0.067 nan 8.280 nan 0.000 0.547 113 V N 0.128 120.060 119.914 0.030 0.000 2.673 113 V HA 0.013 4.133 4.120 -0.000 0.000 0.303 113 V C 0.822 176.922 176.094 0.010 0.000 1.046 113 V CA -0.492 61.817 62.300 0.016 0.000 1.126 113 V CB 0.552 32.372 31.823 -0.006 0.000 0.934 113 V HN 0.455 nan 8.190 nan 0.000 0.487 114 N N 2.107 120.814 118.700 0.012 0.000 2.800 114 N HA -0.141 4.599 4.740 -0.000 0.000 0.250 114 N C 0.334 175.854 175.510 0.017 0.000 1.078 114 N CA 1.508 54.563 53.050 0.009 0.000 0.804 114 N CB -1.313 37.174 38.487 0.001 0.000 1.135 114 N HN 1.292 nan 8.380 nan 0.000 0.565 115 G N -1.212 107.609 108.800 0.034 0.000 3.247 115 G HA2 0.761 4.721 3.960 -0.000 0.000 0.226 115 G HA3 0.761 4.721 3.960 -0.000 0.000 0.226 115 G C -0.433 174.494 174.900 0.045 0.000 1.220 115 G CA 0.483 45.612 45.100 0.048 0.000 0.875 115 G HN 0.341 nan 8.290 nan 0.000 0.606 116 T N -2.631 111.952 114.554 0.049 0.000 2.883 116 T HA 0.747 5.097 4.350 -0.000 0.000 0.296 116 T C -0.647 174.000 174.700 -0.088 0.000 1.117 116 T CA -0.680 61.416 62.100 -0.007 0.000 1.006 116 T CB 1.999 70.860 68.868 -0.011 0.000 1.191 116 T HN 0.417 nan 8.240 nan 0.000 0.508 117 M N 2.148 121.656 119.600 -0.153 0.000 2.457 117 M HA 0.453 4.933 4.480 -0.000 0.000 0.300 117 M C 0.270 176.488 176.300 -0.138 0.000 1.141 117 M CA -0.829 54.315 55.300 -0.259 0.000 0.901 117 M CB 2.797 35.187 32.600 -0.349 0.000 1.687 117 M HN 1.014 nan 8.290 nan 0.000 0.449 118 T N -0.864 113.622 114.554 -0.113 0.000 2.828 118 T HA 0.363 4.713 4.350 -0.000 0.000 0.290 118 T C 1.048 175.717 174.700 -0.053 0.000 1.019 118 T CA -0.696 61.370 62.100 -0.056 0.000 1.031 118 T CB 0.763 69.618 68.868 -0.022 0.000 1.001 118 T HN 0.663 nan 8.240 nan 0.000 0.531 119 L N 0.958 122.167 121.223 -0.023 0.000 2.131 119 L HA -0.019 4.321 4.340 -0.000 0.000 0.210 119 L C 3.104 179.972 176.870 -0.004 0.000 1.092 119 L CA 1.424 56.251 54.840 -0.020 0.000 0.759 119 L CB -0.939 41.120 42.059 0.000 0.000 0.903 119 L HN 0.969 nan 8.230 nan 0.000 0.435 120 A N 0.019 122.874 122.820 0.058 0.000 1.877 120 A HA -0.226 4.094 4.320 -0.000 0.000 0.216 120 A C 2.149 179.746 177.584 0.022 0.000 1.186 120 A CA 1.654 53.786 52.037 0.159 0.000 0.620 120 A CB -0.420 18.714 19.000 0.223 0.000 0.822 120 A HN 0.440 nan 8.150 nan 0.000 0.443 121 E N -0.252 119.934 120.200 -0.024 0.000 2.110 121 E HA -0.155 4.195 4.350 -0.000 0.000 0.193 121 E C 1.933 178.440 176.600 -0.156 0.000 0.988 121 E CA 1.139 57.488 56.400 -0.085 0.000 0.804 121 E CB -0.296 29.326 29.700 -0.130 0.000 0.745 121 E HN 0.628 nan 8.360 nan 0.000 0.458 122 L N 0.564 121.693 121.223 -0.157 0.000 2.056 122 L HA -0.156 4.184 4.340 -0.000 0.000 0.207 122 L C 2.532 179.262 176.870 -0.234 0.000 1.078 122 L CA 0.816 55.558 54.840 -0.164 0.000 0.749 122 L CB -0.235 41.751 42.059 -0.121 0.000 0.901 122 L HN 0.033 nan 8.230 nan 0.000 0.433 123 S N 0.023 115.521 115.700 -0.337 0.000 2.356 123 S HA -0.200 4.270 4.470 -0.000 0.000 0.223 123 S C 2.213 176.286 174.600 -0.879 0.000 1.032 123 S CA 1.292 59.115 58.200 -0.628 0.000 1.005 123 S CB -0.386 62.291 63.200 -0.870 0.000 0.867 123 S HN 0.497 nan 8.310 nan 0.000 0.449 124 A N 1.610 123.894 122.820 -0.893 0.000 1.902 124 A HA 0.080 4.400 4.320 -0.000 0.000 0.217 124 A C 2.366 179.807 177.584 -0.238 0.000 1.181 124 A CA 1.799 53.421 52.037 -0.691 0.000 0.623 124 A CB -1.138 17.700 19.000 -0.270 0.000 0.818 124 A HN 0.521 nan 8.150 nan 0.000 0.443 125 A N -0.191 122.545 122.820 -0.139 0.000 1.902 125 A HA 0.176 4.496 4.320 -0.000 0.000 0.217 125 A C 2.522 180.114 177.584 0.014 0.000 1.181 125 A CA 2.101 54.140 52.037 0.004 0.000 0.623 125 A CB -1.057 17.901 19.000 -0.071 0.000 0.818 125 A HN 1.067 nan 8.150 nan 0.000 0.443 126 A N -0.394 122.375 122.820 -0.085 0.000 1.902 126 A HA -0.043 4.277 4.320 -0.000 0.000 0.217 126 A C 2.186 179.749 177.584 -0.035 0.000 1.181 126 A CA 1.617 53.624 52.037 -0.050 0.000 0.623 126 A CB -0.533 18.416 19.000 -0.085 0.000 0.818 126 A HN 0.472 nan 8.150 nan 0.000 0.443 127 L N -1.524 119.628 121.223 -0.118 0.000 2.127 127 L HA -0.104 4.236 4.340 -0.000 0.000 0.203 127 L C 2.706 179.552 176.870 -0.039 0.000 1.080 127 L CA 1.093 55.891 54.840 -0.071 0.000 0.768 127 L CB -0.387 41.604 42.059 -0.113 0.000 0.924 127 L HN 0.444 nan 8.230 nan 0.000 0.444 128 Q N -1.555 118.209 119.800 -0.061 0.000 2.376 128 Q HA -0.016 4.324 4.340 -0.000 0.000 0.206 128 Q C 0.935 176.721 176.000 -0.357 0.000 0.921 128 Q CA 0.835 56.538 55.803 -0.167 0.000 0.911 128 Q CB 0.472 29.106 28.738 -0.172 0.000 1.032 128 Q HN 0.504 nan 8.270 nan 0.000 0.510 129 Y N -1.314 118.997 120.300 0.019 0.000 2.471 129 Y HA 0.238 4.788 4.550 -0.000 0.000 0.249 129 Y C 0.716 176.700 175.900 0.140 0.000 1.116 129 Y CA -0.245 57.895 58.100 0.068 0.000 1.240 129 Y CB 1.215 39.691 38.460 0.027 0.000 1.251 129 Y HN -0.186 nan 8.280 nan 0.000 0.527 130 S N 1.679 117.501 115.700 0.204 0.000 3.682 130 S HA -0.214 4.256 4.470 -0.000 0.000 0.354 130 S C -0.186 174.566 174.600 0.253 0.000 1.034 130 S CA 0.541 58.859 58.200 0.196 0.000 1.084 130 S CB -1.288 62.023 63.200 0.184 0.000 0.903 130 S HN 0.569 nan 8.310 nan 0.000 0.470 131 D N 0.678 121.163 120.400 0.142 0.000 2.417 131 D HA 0.105 4.745 4.640 -0.000 0.000 0.250 131 D C 1.184 177.516 176.300 0.052 0.000 1.166 131 D CA -0.058 53.959 54.000 0.027 0.000 0.881 131 D CB 0.415 41.185 40.800 -0.049 0.000 1.164 131 D HN 0.370 nan 8.370 nan 0.000 0.467 132 N N 1.967 120.710 118.700 0.071 0.000 2.376 132 N HA -0.073 4.667 4.740 -0.000 0.000 0.177 132 N C 1.483 177.011 175.510 0.030 0.000 1.024 132 N CA 0.596 53.690 53.050 0.073 0.000 0.893 132 N CB 0.095 38.648 38.487 0.109 0.000 0.980 132 N HN 0.412 nan 8.380 nan 0.000 0.439 133 T N 0.760 115.316 114.554 0.002 0.000 2.777 133 T HA -0.021 4.329 4.350 -0.000 0.000 0.266 133 T C 1.941 176.630 174.700 -0.018 0.000 1.040 133 T CA 1.221 63.316 62.100 -0.009 0.000 1.141 133 T CB -0.219 68.636 68.868 -0.022 0.000 0.868 133 T HN 0.282 nan 8.240 nan 0.000 0.444 134 A N 1.665 124.466 122.820 -0.032 0.000 1.883 134 A HA -0.141 4.179 4.320 -0.000 0.000 0.217 134 A C 2.251 179.814 177.584 -0.035 0.000 1.186 134 A CA 2.099 54.107 52.037 -0.049 0.000 0.624 134 A CB -0.738 18.221 19.000 -0.068 0.000 0.822 134 A HN 0.441 nan 8.150 nan 0.000 0.444 135 M N 0.549 120.142 119.600 -0.011 0.000 2.108 135 M HA -0.158 4.322 4.480 -0.000 0.000 0.261 135 M C 1.390 177.696 176.300 0.009 0.000 1.066 135 M CA 2.112 57.415 55.300 0.005 0.000 1.107 135 M CB -0.891 31.729 32.600 0.034 0.000 1.356 135 M HN 0.386 nan 8.290 nan 0.000 0.406 136 N N 0.193 118.900 118.700 0.011 0.000 2.223 136 N HA -0.130 4.610 4.740 -0.000 0.000 0.185 136 N C 1.474 176.986 175.510 0.003 0.000 1.016 136 N CA 1.086 54.144 53.050 0.013 0.000 0.863 136 N CB -0.281 38.214 38.487 0.014 0.000 0.983 136 N HN 0.361 nan 8.380 nan 0.000 0.429 137 K N 0.715 121.109 120.400 -0.010 0.000 2.155 137 K HA 0.069 4.389 4.320 -0.000 0.000 0.203 137 K C 2.091 178.680 176.600 -0.018 0.000 1.052 137 K CA 0.337 56.614 56.287 -0.017 0.000 0.948 137 K CB -0.444 32.037 32.500 -0.031 0.000 0.728 137 K HN 0.269 nan 8.250 nan 0.000 0.448 138 L N 0.486 121.695 121.223 -0.023 0.000 2.017 138 L HA -0.130 4.210 4.340 -0.000 0.000 0.208 138 L C 2.416 179.283 176.870 -0.006 0.000 1.073 138 L CA 1.088 55.914 54.840 -0.024 0.000 0.745 138 L CB -0.524 41.515 42.059 -0.033 0.000 0.894 138 L HN 0.044 nan 8.230 nan 0.000 0.432 139 I N 0.136 120.713 120.570 0.012 0.000 2.226 139 I HA -0.292 3.878 4.170 -0.000 0.000 0.245 139 I C 2.833 178.963 176.117 0.022 0.000 1.100 139 I CA 1.238 62.555 61.300 0.029 0.000 1.374 139 I CB -0.500 37.525 38.000 0.042 0.000 1.057 139 I HN 0.206 nan 8.210 nan 0.000 0.413 140 A N 0.291 123.118 122.820 0.013 0.000 1.933 140 A HA -0.288 4.032 4.320 -0.000 0.000 0.218 140 A C 2.243 179.831 177.584 0.007 0.000 1.175 140 A CA 1.954 53.997 52.037 0.011 0.000 0.628 140 A CB -0.622 18.381 19.000 0.006 0.000 0.814 140 A HN 0.458 nan 8.150 nan 0.000 0.444 141 Q N 0.022 119.821 119.800 -0.001 0.000 2.226 141 Q HA -0.017 4.322 4.340 -0.000 0.000 0.204 141 Q C 1.364 177.363 176.000 -0.002 0.000 0.975 141 Q CA 1.523 57.323 55.803 -0.005 0.000 0.866 141 Q CB -0.515 28.214 28.738 -0.014 0.000 0.915 141 Q HN 0.639 nan 8.270 nan 0.000 0.440 142 L N -1.402 119.823 121.223 0.003 0.000 2.607 142 L HA 0.360 4.700 4.340 -0.000 0.000 0.228 142 L C 1.060 177.946 176.870 0.027 0.000 1.123 142 L CA 0.307 55.154 54.840 0.011 0.000 0.890 142 L CB 0.080 42.147 42.059 0.013 0.000 1.103 142 L HN 0.426 nan 8.230 nan 0.000 0.468 143 G N -0.251 108.563 108.800 0.024 0.000 2.131 143 G HA2 -0.004 3.956 3.960 -0.000 0.000 0.223 143 G HA3 -0.004 3.956 3.960 -0.000 0.000 0.223 143 G C 0.511 175.431 174.900 0.033 0.000 0.990 143 G CA -0.086 45.030 45.100 0.027 0.000 0.671 143 G HN 0.857 nan 8.290 nan 0.000 0.521 144 G N -1.749 107.073 108.800 0.036 0.000 2.479 144 G HA2 0.320 4.280 3.960 -0.000 0.000 0.686 144 G HA3 0.320 4.280 3.960 -0.000 0.000 0.686 144 G C -1.173 173.761 174.900 0.058 0.000 1.295 144 G CA 0.151 45.275 45.100 0.041 0.000 0.922 144 G HN 0.440 nan 8.290 nan 0.000 0.582 145 P HA -0.062 nan 4.420 nan 0.000 0.216 145 P C 2.068 179.433 177.300 0.107 0.000 1.150 145 P CA 2.376 65.526 63.100 0.083 0.000 0.843 145 P CB -0.100 31.634 31.700 0.057 0.000 0.787 146 G N -0.622 108.228 108.800 0.084 0.000 2.448 146 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.219 146 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.219 146 G C 1.722 176.687 174.900 0.108 0.000 1.127 146 G CA 0.838 45.993 45.100 0.091 0.000 0.766 146 G HN 0.380 nan 8.290 nan 0.000 0.552 147 G N 0.318 109.177 108.800 0.097 0.000 2.422 147 G HA2 -0.063 3.897 3.960 -0.000 0.000 0.218 147 G HA3 -0.063 3.897 3.960 -0.000 0.000 0.218 147 G C 1.692 176.676 174.900 0.140 0.000 1.140 147 G CA 1.078 46.238 45.100 0.100 0.000 0.775 147 G HN 0.323 nan 8.290 nan 0.000 0.545 148 V N 1.008 121.021 119.914 0.166 0.000 2.323 148 V HA -0.149 3.971 4.120 -0.000 0.000 0.244 148 V C 3.097 179.363 176.094 0.287 0.000 1.041 148 V CA 2.250 64.683 62.300 0.221 0.000 1.025 148 V CB -1.021 30.970 31.823 0.280 0.000 0.656 148 V HN 0.347 nan 8.190 nan 0.000 0.451 149 T N 0.781 115.540 114.554 0.341 0.000 2.720 149 T HA -0.179 4.171 4.350 -0.000 0.000 0.268 149 T C 2.087 176.903 174.700 0.193 0.000 1.037 149 T CA 1.688 63.997 62.100 0.348 0.000 1.144 149 T CB -0.464 68.553 68.868 0.250 0.000 0.864 149 T HN 0.565 nan 8.240 nan 0.000 0.444 150 A N 1.052 123.966 122.820 0.157 0.000 1.933 150 A HA -0.035 4.285 4.320 -0.000 0.000 0.218 150 A C 2.004 179.657 177.584 0.115 0.000 1.175 150 A CA 1.341 53.447 52.037 0.114 0.000 0.628 150 A CB -0.934 18.129 19.000 0.106 0.000 0.814 150 A HN 0.494 nan 8.150 nan 0.000 0.444 151 F N 1.119 121.072 119.950 0.004 0.000 2.134 151 F HA -0.039 4.488 4.527 -0.000 0.000 0.299 151 F C 2.466 178.228 175.800 -0.063 0.000 1.097 151 F CA 1.014 58.997 58.000 -0.029 0.000 1.264 151 F CB -0.562 38.412 39.000 -0.043 0.000 1.001 151 F HN 0.247 nan 8.300 nan 0.000 0.479 152 A N 1.132 123.833 122.820 -0.198 0.000 1.908 152 A HA -0.207 4.113 4.320 -0.000 0.000 0.218 152 A C 2.348 179.791 177.584 -0.234 0.000 1.181 152 A CA 1.704 53.541 52.037 -0.333 0.000 0.627 152 A CB -0.659 18.189 19.000 -0.253 0.000 0.818 152 A HN 0.361 nan 8.150 nan 0.000 0.445 153 R N -0.456 119.984 120.500 -0.100 0.000 2.096 153 R HA -0.057 4.283 4.340 -0.000 0.000 0.235 153 R C 2.371 178.602 176.300 -0.114 0.000 1.127 153 R CA 1.349 57.408 56.100 -0.067 0.000 0.968 153 R CB -1.199 29.097 30.300 -0.007 0.000 0.861 153 R HN 0.540 nan 8.270 nan 0.000 0.440 154 A N 1.749 124.478 122.820 -0.152 0.000 2.019 154 A HA -0.105 4.215 4.320 -0.000 0.000 0.219 154 A C 1.986 179.445 177.584 -0.209 0.000 1.164 154 A CA 1.328 53.279 52.037 -0.144 0.000 0.644 154 A CB -0.509 18.433 19.000 -0.096 0.000 0.805 154 A HN 0.465 nan 8.150 nan 0.000 0.449 155 I N -5.450 114.907 120.570 -0.355 0.000 3.891 155 I HA 0.562 4.732 4.170 -0.000 0.000 0.331 155 I C 0.974 176.977 176.117 -0.190 0.000 1.406 155 I CA 0.484 61.600 61.300 -0.307 0.000 1.139 155 I CB 0.044 37.745 38.000 -0.499 0.000 1.056 155 I HN 0.286 nan 8.210 nan 0.000 0.399 156 G N 1.228 109.942 108.800 -0.143 0.000 2.176 156 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.232 156 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.232 156 G C -0.187 174.674 174.900 -0.065 0.000 0.986 156 G CA 0.187 45.237 45.100 -0.083 0.000 0.643 156 G HN 0.548 nan 8.290 nan 0.000 0.522 157 D N 1.158 121.508 120.400 -0.083 0.000 2.380 157 D HA 0.390 5.030 4.640 -0.000 0.000 0.230 157 D C 1.237 177.543 176.300 0.009 0.000 1.154 157 D CA -0.290 53.692 54.000 -0.031 0.000 0.859 157 D CB 0.444 41.217 40.800 -0.046 0.000 1.045 157 D HN 0.522 nan 8.370 nan 0.000 0.495 158 E N 1.670 121.882 120.200 0.020 0.000 2.465 158 E HA 0.036 4.386 4.350 -0.000 0.000 0.191 158 E C 0.684 177.312 176.600 0.047 0.000 1.053 158 E CA 0.177 56.594 56.400 0.028 0.000 0.869 158 E CB 0.660 30.367 29.700 0.012 0.000 0.977 158 E HN 0.367 nan 8.360 nan 0.000 0.483 159 T N 0.525 115.122 114.554 0.072 0.000 3.071 159 T HA 0.035 4.385 4.350 -0.000 0.000 0.239 159 T C 0.335 175.095 174.700 0.100 0.000 0.997 159 T CA -0.399 61.740 62.100 0.065 0.000 1.134 159 T CB -0.103 68.797 68.868 0.053 0.000 0.928 159 T HN 0.122 nan 8.240 nan 0.000 0.453 160 F N 5.164 125.114 119.950 -0.000 0.000 2.635 160 F HA 0.136 4.663 4.527 -0.000 0.000 0.379 160 F C 0.600 176.410 175.800 0.017 0.000 1.094 160 F CA -0.230 57.779 58.000 0.015 0.000 1.300 160 F CB 0.403 39.422 39.000 0.032 0.000 1.035 160 F HN 0.074 nan 8.300 nan 0.000 0.581 161 R N 5.991 126.200 120.500 -0.485 0.000 2.548 161 R HA 0.670 5.010 4.340 -0.000 0.000 0.280 161 R C -2.420 173.546 176.300 -0.556 0.000 1.061 161 R CA -1.219 54.686 56.100 -0.326 0.000 0.915 161 R CB 1.395 31.614 30.300 -0.135 0.000 1.210 161 R HN 0.640 nan 8.270 nan 0.000 0.442 162 L N 2.538 123.599 121.223 -0.271 0.000 2.313 162 L HA 0.417 4.757 4.340 -0.000 0.000 0.283 162 L C -0.300 176.553 176.870 -0.028 0.000 1.013 162 L CA 0.113 54.871 54.840 -0.137 0.000 0.816 162 L CB 1.729 43.825 42.059 0.063 0.000 1.236 162 L HN 0.829 nan 8.230 nan 0.000 0.419 163 D N 3.361 123.739 120.400 -0.038 0.000 2.473 163 D HA 0.192 4.832 4.640 -0.000 0.000 0.230 163 D C 0.238 176.539 176.300 0.002 0.000 1.097 163 D CA 0.198 54.190 54.000 -0.015 0.000 0.861 163 D CB 1.139 41.920 40.800 -0.032 0.000 1.114 163 D HN 0.432 nan 8.370 nan 0.000 0.500 164 R N 0.326 120.828 120.500 0.005 0.000 2.855 164 R HA 0.413 4.753 4.340 -0.000 0.000 0.266 164 R C -0.026 176.290 176.300 0.026 0.000 1.034 164 R CA -0.568 55.541 56.100 0.015 0.000 0.944 164 R CB 1.753 32.059 30.300 0.011 0.000 1.219 164 R HN -0.074 nan 8.270 nan 0.000 0.474 165 T N -1.723 112.848 114.554 0.028 0.000 2.852 165 T HA 0.306 4.656 4.350 -0.000 0.000 0.281 165 T C 0.058 174.780 174.700 0.037 0.000 0.993 165 T CA -0.967 61.154 62.100 0.034 0.000 0.933 165 T CB 0.749 69.634 68.868 0.029 0.000 1.187 165 T HN 0.250 nan 8.240 nan 0.000 0.559 166 E N 2.056 122.280 120.200 0.040 0.000 2.354 166 E HA 0.213 4.563 4.350 -0.000 0.000 0.269 166 E C -1.623 175.001 176.600 0.040 0.000 1.036 166 E CA -2.107 54.321 56.400 0.046 0.000 0.876 166 E CB 1.121 30.853 29.700 0.053 0.000 1.009 166 E HN 0.520 nan 8.360 nan 0.000 0.416 167 P HA 0.003 nan 4.420 nan 0.000 0.267 167 P C 0.958 178.284 177.300 0.044 0.000 1.289 167 P CA 0.456 63.586 63.100 0.049 0.000 0.866 167 P CB 0.167 31.898 31.700 0.051 0.000 1.309 168 T N -1.220 113.356 114.554 0.036 0.000 3.007 168 T HA -0.112 4.238 4.350 -0.000 0.000 0.270 168 T C 1.683 176.402 174.700 0.032 0.000 1.107 168 T CA 0.748 62.868 62.100 0.033 0.000 1.118 168 T CB -1.263 67.621 68.868 0.026 0.000 0.889 168 T HN 0.093 nan 8.240 nan 0.000 0.506 169 L N -0.294 120.949 121.223 0.033 0.000 2.549 169 L HA 0.287 4.627 4.340 -0.000 0.000 0.229 169 L C 1.304 178.197 176.870 0.038 0.000 1.158 169 L CA 1.082 55.939 54.840 0.028 0.000 0.842 169 L CB -0.945 41.132 42.059 0.029 0.000 0.952 169 L HN 0.077 nan 8.230 nan 0.000 0.452 170 N N 0.000 118.731 118.700 0.050 0.000 2.268 170 N HA 0.010 4.750 4.740 -0.000 0.000 0.204 170 N C 1.324 176.880 175.510 0.076 0.000 1.124 170 N CA 0.894 53.982 53.050 0.064 0.000 0.838 170 N CB 0.101 38.625 38.487 0.063 0.000 0.994 170 N HN 0.634 nan 8.380 nan 0.000 0.489 171 T N -1.552 113.044 114.554 0.070 0.000 2.881 171 T HA -0.008 4.342 4.350 -0.000 0.000 0.270 171 T C 1.308 176.098 174.700 0.150 0.000 1.068 171 T CA 0.840 63.001 62.100 0.101 0.000 1.131 171 T CB -0.184 68.730 68.868 0.076 0.000 0.871 171 T HN 0.228 nan 8.240 nan 0.000 0.479 172 A N 0.786 123.652 122.820 0.077 0.000 2.783 172 A HA -0.139 4.181 4.320 -0.000 0.000 0.292 172 A C 0.355 177.855 177.584 -0.140 0.000 1.495 172 A CA 0.628 52.686 52.037 0.036 0.000 0.787 172 A CB -2.744 16.332 19.000 0.128 0.000 1.017 172 A HN 0.746 nan 8.150 nan 0.000 0.516 173 I N 0.477 120.938 120.570 -0.182 0.000 2.556 173 I HA 0.190 4.360 4.170 -0.000 0.000 0.284 173 I C -1.670 174.176 176.117 -0.450 0.000 1.114 173 I CA -1.726 59.316 61.300 -0.431 0.000 1.418 173 I CB 0.442 38.343 38.000 -0.165 0.000 1.394 173 I HN 0.121 nan 8.210 nan 0.000 0.552 174 P HA 0.022 nan 4.420 nan 0.000 0.264 174 P C 0.840 177.987 177.300 -0.255 0.000 1.183 174 P CA 0.669 63.536 63.100 -0.388 0.000 0.763 174 P CB 0.602 32.082 31.700 -0.367 0.000 0.807 175 G N 1.835 110.505 108.800 -0.216 0.000 2.205 175 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.261 175 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.261 175 G C 0.176 174.993 174.900 -0.140 0.000 0.980 175 G CA 0.097 45.099 45.100 -0.164 0.000 0.632 175 G HN 0.649 nan 8.290 nan 0.000 0.533 176 D N 1.232 121.544 120.400 -0.146 0.000 2.317 176 D HA 0.436 5.076 4.640 -0.000 0.000 0.252 176 D C -0.164 176.071 176.300 -0.109 0.000 1.174 176 D CA -1.692 52.241 54.000 -0.112 0.000 0.866 176 D CB 1.453 42.191 40.800 -0.104 0.000 1.127 176 D HN 0.189 nan 8.370 nan 0.000 0.467 177 P HA 0.003 nan 4.420 nan 0.000 0.236 177 P C 0.096 177.341 177.300 -0.092 0.000 1.177 177 P CA 0.086 63.130 63.100 -0.094 0.000 0.773 177 P CB 0.442 32.095 31.700 -0.078 0.000 0.878 178 R N 1.770 122.223 120.500 -0.079 0.000 2.570 178 R HA 0.034 4.374 4.340 -0.000 0.000 0.277 178 R C 0.233 176.478 176.300 -0.092 0.000 1.039 178 R CA 0.154 56.208 56.100 -0.076 0.000 1.065 178 R CB -0.344 29.925 30.300 -0.052 0.000 0.964 178 R HN 0.118 nan 8.270 nan 0.000 0.428 179 D N 0.537 120.861 120.400 -0.126 0.000 2.723 179 D HA -0.153 4.487 4.640 -0.000 0.000 0.236 179 D C -0.255 175.952 176.300 -0.155 0.000 1.138 179 D CA 1.685 55.591 54.000 -0.156 0.000 0.676 179 D CB -1.042 39.712 40.800 -0.075 0.000 1.069 179 D HN 0.737 nan 8.370 nan 0.000 0.430 180 T N -3.781 110.659 114.554 -0.191 0.000 2.930 180 T HA 0.758 5.108 4.350 -0.000 0.000 0.290 180 T C 0.036 174.622 174.700 -0.190 0.000 1.052 180 T CA -0.466 61.542 62.100 -0.152 0.000 1.017 180 T CB 3.562 72.356 68.868 -0.123 0.000 1.137 180 T HN 0.055 nan 8.240 nan 0.000 0.511 181 T N -0.051 114.419 114.554 -0.139 0.000 2.671 181 T HA 0.709 5.059 4.350 -0.000 0.000 0.300 181 T C -1.025 173.613 174.700 -0.103 0.000 1.238 181 T CA -0.219 61.828 62.100 -0.088 0.000 1.020 181 T CB 1.330 70.209 68.868 0.019 0.000 1.503 181 T HN 1.227 nan 8.240 nan 0.000 0.497 182 T N 0.256 114.779 114.554 -0.052 0.000 2.925 182 T HA 0.584 4.934 4.350 -0.000 0.000 0.285 182 T C -2.135 172.528 174.700 -0.063 0.000 1.021 182 T CA -1.754 60.330 62.100 -0.028 0.000 1.042 182 T CB 1.323 70.200 68.868 0.015 0.000 1.037 182 T HN 0.271 nan 8.240 nan 0.000 0.481 183 P HA -0.106 nan 4.420 nan 0.000 0.216 183 P C 1.687 179.023 177.300 0.061 0.000 1.153 183 P CA 0.896 64.008 63.100 0.021 0.000 0.858 183 P CB 0.077 31.797 31.700 0.033 0.000 0.789 184 R N -0.171 120.356 120.500 0.045 0.000 2.083 184 R HA -0.145 4.195 4.340 -0.000 0.000 0.237 184 R C 2.083 178.407 176.300 0.041 0.000 1.137 184 R CA 1.902 58.026 56.100 0.040 0.000 0.951 184 R CB -0.905 29.413 30.300 0.029 0.000 0.851 184 R HN 0.080 nan 8.270 nan 0.000 0.434 185 A N 0.605 123.451 122.820 0.042 0.000 1.902 185 A HA -0.191 4.128 4.320 -0.000 0.000 0.217 185 A C 2.058 179.685 177.584 0.071 0.000 1.181 185 A CA 1.523 53.590 52.037 0.050 0.000 0.623 185 A CB -0.424 18.611 19.000 0.059 0.000 0.818 185 A HN 0.406 nan 8.150 nan 0.000 0.443 186 M N -0.051 119.611 119.600 0.102 0.000 2.254 186 M HA 0.107 4.587 4.480 -0.000 0.000 0.265 186 M C 2.092 178.455 176.300 0.105 0.000 1.066 186 M CA 1.355 56.742 55.300 0.145 0.000 1.123 186 M CB -0.573 32.177 32.600 0.250 0.000 1.388 186 M HN 0.371 nan 8.290 nan 0.000 0.425 187 A N -0.640 122.231 122.820 0.085 0.000 1.877 187 A HA -0.212 4.108 4.320 -0.000 0.000 0.216 187 A C 2.077 179.673 177.584 0.019 0.000 1.186 187 A CA 1.919 53.984 52.037 0.047 0.000 0.620 187 A CB -0.892 18.131 19.000 0.039 0.000 0.822 187 A HN 0.560 nan 8.150 nan 0.000 0.443 188 Q N -0.278 119.533 119.800 0.019 0.000 2.061 188 Q HA -0.132 4.208 4.340 -0.000 0.000 0.204 188 Q C 2.036 178.032 176.000 -0.007 0.000 0.984 188 Q CA 2.717 58.520 55.803 0.001 0.000 0.846 188 Q CB -1.034 27.705 28.738 0.002 0.000 0.902 188 Q HN 0.540 nan 8.270 nan 0.000 0.421 189 T N 0.719 115.274 114.554 0.003 0.000 2.777 189 T HA -0.103 4.247 4.350 -0.000 0.000 0.266 189 T C 1.554 176.254 174.700 -0.000 0.000 1.040 189 T CA 1.123 63.215 62.100 -0.014 0.000 1.141 189 T CB -0.355 68.502 68.868 -0.018 0.000 0.868 189 T HN 0.236 nan 8.240 nan 0.000 0.444 190 L N 1.412 122.646 121.223 0.019 0.000 2.083 190 L HA 0.035 4.375 4.340 -0.000 0.000 0.209 190 L C 2.470 179.332 176.870 -0.012 0.000 1.083 190 L CA 1.654 56.505 54.840 0.018 0.000 0.752 190 L CB -0.516 41.558 42.059 0.024 0.000 0.899 190 L HN 0.088 nan 8.230 nan 0.000 0.433 191 R N -1.298 119.184 120.500 -0.030 0.000 2.073 191 R HA -0.161 4.179 4.340 -0.000 0.000 0.234 191 R C 2.169 178.438 176.300 -0.051 0.000 1.134 191 R CA 1.437 57.504 56.100 -0.056 0.000 0.952 191 R CB -0.149 30.117 30.300 -0.058 0.000 0.850 191 R HN 0.434 nan 8.270 nan 0.000 0.433 192 Q N 0.535 120.313 119.800 -0.037 0.000 2.124 192 Q HA -0.136 4.204 4.340 -0.000 0.000 0.202 192 Q C 2.274 178.260 176.000 -0.024 0.000 0.977 192 Q CA 1.246 57.026 55.803 -0.038 0.000 0.850 192 Q CB -0.136 28.581 28.738 -0.035 0.000 0.901 192 Q HN 0.434 nan 8.270 nan 0.000 0.429 193 L N 0.206 121.432 121.223 0.004 0.000 2.072 193 L HA -0.137 4.203 4.340 -0.000 0.000 0.205 193 L C 2.444 179.335 176.870 0.035 0.000 1.079 193 L CA 1.766 56.634 54.840 0.047 0.000 0.752 193 L CB -0.508 41.601 42.059 0.084 0.000 0.906 193 L HN 0.324 nan 8.230 nan 0.000 0.436 194 T N -4.131 110.434 114.554 0.019 0.000 3.023 194 T HA 0.155 4.505 4.350 -0.000 0.000 0.249 194 T C 1.520 176.233 174.700 0.021 0.000 1.050 194 T CA 0.142 62.267 62.100 0.042 0.000 1.088 194 T CB 0.144 69.047 68.868 0.058 0.000 0.946 194 T HN 0.175 nan 8.240 nan 0.000 0.480 195 L N 0.058 121.254 121.223 -0.045 0.000 2.717 195 L HA 0.509 4.849 4.340 -0.000 0.000 0.239 195 L C 1.734 178.495 176.870 -0.181 0.000 1.086 195 L CA -0.123 54.672 54.840 -0.075 0.000 0.897 195 L CB 0.099 42.104 42.059 -0.090 0.000 1.214 195 L HN 0.378 nan 8.230 nan 0.000 0.508 196 G N -1.448 107.230 108.800 -0.204 0.000 2.574 196 G HA2 0.190 4.150 3.960 -0.000 0.000 0.248 196 G HA3 0.190 4.150 3.960 -0.000 0.000 0.248 196 G C -0.090 174.524 174.900 -0.477 0.000 1.422 196 G CA -0.272 44.635 45.100 -0.323 0.000 1.051 196 G HN 0.169 nan 8.290 nan 0.000 0.560 197 H N -0.232 118.845 119.070 0.013 0.000 2.510 197 H HA 0.355 4.911 4.556 -0.000 0.000 0.266 197 H C 1.747 177.087 175.328 0.021 0.000 1.146 197 H CA 0.217 56.275 56.048 0.017 0.000 0.993 197 H CB 0.556 30.324 29.762 0.010 0.000 1.727 197 H HN 0.429 nan 8.280 nan 0.000 0.590 198 A N 0.589 123.457 122.820 0.080 0.000 2.015 198 A HA 0.058 4.378 4.320 -0.000 0.000 0.219 198 A C 1.074 178.733 177.584 0.126 0.000 1.163 198 A CA 0.739 52.818 52.037 0.070 0.000 0.646 198 A CB 0.075 19.089 19.000 0.023 0.000 0.806 198 A HN 0.212 nan 8.150 nan 0.000 0.448 199 L N -1.746 119.551 121.223 0.122 0.000 2.319 199 L HA 0.585 4.925 4.340 -0.000 0.000 0.267 199 L C 0.960 177.893 176.870 0.104 0.000 1.011 199 L CA -0.982 53.930 54.840 0.120 0.000 0.818 199 L CB 1.479 43.599 42.059 0.102 0.000 1.316 199 L HN 0.237 nan 8.230 nan 0.000 0.432 200 G N -0.187 108.661 108.800 0.080 0.000 2.664 200 G HA2 0.024 3.984 3.960 -0.000 0.000 0.242 200 G HA3 0.024 3.984 3.960 -0.000 0.000 0.242 200 G C 0.539 175.473 174.900 0.058 0.000 1.225 200 G CA -0.102 45.038 45.100 0.067 0.000 0.849 200 G HN 0.866 nan 8.290 nan 0.000 0.581 201 E N -0.810 119.426 120.200 0.059 0.000 2.058 201 E HA -0.203 4.147 4.350 -0.000 0.000 0.194 201 E C 2.752 179.354 176.600 0.004 0.000 0.997 201 E CA 2.218 58.646 56.400 0.046 0.000 0.801 201 E CB -0.099 29.628 29.700 0.046 0.000 0.746 201 E HN 0.626 nan 8.360 nan 0.000 0.450 202 T N -1.742 112.806 114.554 -0.011 0.000 2.821 202 T HA -0.164 4.186 4.350 -0.000 0.000 0.267 202 T C 1.797 176.454 174.700 -0.072 0.000 1.046 202 T CA 1.248 63.322 62.100 -0.043 0.000 1.139 202 T CB -0.231 68.612 68.868 -0.041 0.000 0.871 202 T HN 0.060 nan 8.240 nan 0.000 0.454 203 Q N 0.815 120.588 119.800 -0.046 0.000 2.079 203 Q HA 0.162 4.502 4.340 -0.000 0.000 0.200 203 Q C 2.460 178.425 176.000 -0.059 0.000 0.974 203 Q CA 1.275 57.042 55.803 -0.060 0.000 0.840 203 Q CB -0.395 28.337 28.738 -0.011 0.000 0.898 203 Q HN 0.618 nan 8.270 nan 0.000 0.430 204 R N 0.190 120.680 120.500 -0.018 0.000 2.091 204 R HA -0.151 4.189 4.340 -0.000 0.000 0.238 204 R C 2.001 178.281 176.300 -0.034 0.000 1.136 204 R CA 1.466 57.563 56.100 -0.004 0.000 0.959 204 R CB -0.340 29.966 30.300 0.009 0.000 0.856 204 R HN 0.290 nan 8.270 nan 0.000 0.437 205 A N 0.519 123.301 122.820 -0.062 0.000 1.902 205 A HA -0.237 4.083 4.320 -0.000 0.000 0.217 205 A C 2.071 179.548 177.584 -0.178 0.000 1.181 205 A CA 1.605 53.586 52.037 -0.093 0.000 0.623 205 A CB -0.583 18.363 19.000 -0.091 0.000 0.818 205 A HN 0.481 nan 8.150 nan 0.000 0.443 206 Q N -0.523 119.115 119.800 -0.271 0.000 2.084 206 Q HA -0.143 4.197 4.340 -0.000 0.000 0.202 206 Q C 1.848 177.485 176.000 -0.605 0.000 0.978 206 Q CA 1.842 57.311 55.803 -0.557 0.000 0.844 206 Q CB -0.544 27.786 28.738 -0.680 0.000 0.898 206 Q HN 0.505 nan 8.270 nan 0.000 0.426 207 L N -0.604 120.464 121.223 -0.258 0.000 2.046 207 L HA -0.106 4.234 4.340 -0.000 0.000 0.208 207 L C 2.130 179.057 176.870 0.095 0.000 1.077 207 L CA 1.542 56.407 54.840 0.041 0.000 0.747 207 L CB -0.757 41.371 42.059 0.115 0.000 0.896 207 L HN 0.168 nan 8.230 nan 0.000 0.432 208 V N -0.703 119.238 119.914 0.045 0.000 2.343 208 V HA -0.315 3.805 4.120 -0.000 0.000 0.247 208 V C 2.493 178.614 176.094 0.046 0.000 1.051 208 V CA 2.233 64.597 62.300 0.106 0.000 1.036 208 V CB -0.986 30.900 31.823 0.106 0.000 0.654 208 V HN 0.553 nan 8.190 nan 0.000 0.451 209 T N -1.259 113.255 114.554 -0.066 0.000 2.684 209 T HA -0.230 4.120 4.350 -0.000 0.000 0.267 209 T C 1.571 176.310 174.700 0.064 0.000 1.036 209 T CA 1.793 63.847 62.100 -0.078 0.000 1.148 209 T CB -0.329 68.421 68.868 -0.197 0.000 0.863 209 T HN 0.508 nan 8.240 nan 0.000 0.436 210 W N 1.337 122.650 121.300 0.022 0.000 2.355 210 W HA 0.075 4.735 4.660 -0.000 0.000 0.309 210 W C 2.161 178.696 176.519 0.028 0.000 1.206 210 W CA 0.302 57.662 57.345 0.025 0.000 1.284 210 W CB -1.360 28.118 29.460 0.030 0.000 1.145 210 W HN 0.286 nan 8.180 nan 0.000 0.502 211 L N 0.140 121.535 121.223 0.285 0.000 2.046 211 L HA -0.217 4.123 4.340 -0.000 0.000 0.208 211 L C 2.361 179.323 176.870 0.153 0.000 1.077 211 L CA 1.436 56.393 54.840 0.195 0.000 0.747 211 L CB -0.852 41.327 42.059 0.199 0.000 0.896 211 L HN -0.091 nan 8.230 nan 0.000 0.432 212 K N -0.132 120.353 120.400 0.141 0.000 2.211 212 K HA -0.072 4.248 4.320 -0.000 0.000 0.203 212 K C 1.755 178.394 176.600 0.065 0.000 1.050 212 K CA 1.073 57.417 56.287 0.095 0.000 0.945 212 K CB -0.237 32.272 32.500 0.016 0.000 0.732 212 K HN 0.373 nan 8.250 nan 0.000 0.451 213 G N 1.007 109.854 108.800 0.078 0.000 3.233 213 G HA2 -0.095 3.865 3.960 -0.000 0.000 0.227 213 G HA3 -0.095 3.865 3.960 -0.000 0.000 0.227 213 G C 0.078 174.979 174.900 0.002 0.000 1.175 213 G CA -0.431 44.700 45.100 0.051 0.000 0.781 213 G HN 0.161 nan 8.290 nan 0.000 0.542 214 N N 0.932 119.636 118.700 0.007 0.000 2.353 214 N HA 0.019 4.759 4.740 -0.000 0.000 0.248 214 N C 1.722 177.169 175.510 -0.106 0.000 1.240 214 N CA 1.052 54.068 53.050 -0.057 0.000 0.862 214 N CB 1.055 39.537 38.487 -0.009 0.000 1.086 214 N HN 0.052 nan 8.380 nan 0.000 0.453 215 T N -1.975 112.453 114.554 -0.211 0.000 3.044 215 T HA -0.009 4.341 4.350 -0.000 0.000 0.250 215 T C 1.267 175.908 174.700 -0.098 0.000 1.081 215 T CA 0.818 62.804 62.100 -0.189 0.000 1.040 215 T CB -0.467 68.193 68.868 -0.347 0.000 0.962 215 T HN 0.573 nan 8.240 nan 0.000 0.506 216 T N -2.051 112.457 114.554 -0.077 0.000 3.105 216 T HA 0.410 4.760 4.350 -0.000 0.000 0.253 216 T C 1.714 176.400 174.700 -0.024 0.000 1.047 216 T CA 0.250 62.329 62.100 -0.035 0.000 0.944 216 T CB 0.070 68.926 68.868 -0.020 0.000 1.016 216 T HN 0.364 nan 8.240 nan 0.000 0.544 217 G N 0.229 109.016 108.800 -0.022 0.000 3.159 217 G HA2 0.477 4.437 3.960 -0.000 0.000 0.232 217 G HA3 0.477 4.437 3.960 -0.000 0.000 0.232 217 G C 1.405 176.298 174.900 -0.012 0.000 1.116 217 G CA 0.225 45.317 45.100 -0.014 0.000 0.767 217 G HN 0.569 nan 8.290 nan 0.000 0.547 218 A N 0.644 123.456 122.820 -0.012 0.000 2.121 218 A HA 0.425 4.745 4.320 -0.000 0.000 0.218 218 A C 2.345 179.917 177.584 -0.021 0.000 1.154 218 A CA 1.707 53.737 52.037 -0.012 0.000 0.679 218 A CB -0.114 18.880 19.000 -0.010 0.000 0.795 218 A HN 0.608 nan 8.150 nan 0.000 0.458 219 A N -1.290 121.515 122.820 -0.024 0.000 2.308 219 A HA 0.454 4.774 4.320 -0.000 0.000 0.217 219 A C 1.629 179.189 177.584 -0.040 0.000 1.216 219 A CA 0.847 52.865 52.037 -0.031 0.000 0.864 219 A CB -0.027 18.956 19.000 -0.028 0.000 0.902 219 A HN 0.382 nan 8.150 nan 0.000 0.499 220 S N -0.653 115.024 115.700 -0.038 0.000 4.041 220 S HA 0.328 4.798 4.470 -0.000 0.000 0.194 220 S C 1.478 176.049 174.600 -0.048 0.000 0.942 220 S CA -0.033 58.139 58.200 -0.047 0.000 1.642 220 S CB -0.450 62.723 63.200 -0.045 0.000 0.665 220 S HN 0.293 nan 8.310 nan 0.000 0.698 221 I N 1.740 122.284 120.570 -0.042 0.000 2.194 221 I HA -0.219 3.951 4.170 -0.000 0.000 0.246 221 I C 2.778 178.883 176.117 -0.021 0.000 1.093 221 I CA 1.323 62.604 61.300 -0.032 0.000 1.355 221 I CB -0.308 37.680 38.000 -0.020 0.000 1.046 221 I HN 0.384 nan 8.210 nan 0.000 0.413 222 R N 1.002 121.498 120.500 -0.007 0.000 2.139 222 R HA -0.208 4.132 4.340 -0.000 0.000 0.243 222 R C 2.216 178.493 176.300 -0.038 0.000 1.145 222 R CA 1.605 57.705 56.100 0.000 0.000 0.976 222 R CB -0.218 30.092 30.300 0.016 0.000 0.866 222 R HN 0.402 nan 8.270 nan 0.000 0.449 223 A N -0.502 122.290 122.820 -0.046 0.000 2.119 223 A HA 0.008 4.328 4.320 -0.000 0.000 0.217 223 A C 1.940 179.474 177.584 -0.084 0.000 1.153 223 A CA 1.320 53.320 52.037 -0.061 0.000 0.692 223 A CB -0.298 18.669 19.000 -0.054 0.000 0.799 223 A HN 0.533 nan 8.150 nan 0.000 0.458 224 G N -1.117 107.629 108.800 -0.089 0.000 2.986 224 G HA2 0.405 4.365 3.960 -0.000 0.000 0.213 224 G HA3 0.405 4.365 3.960 -0.000 0.000 0.213 224 G C 0.442 175.246 174.900 -0.160 0.000 1.156 224 G CA -0.134 44.901 45.100 -0.108 0.000 0.763 224 G HN 0.361 nan 8.290 nan 0.000 0.547 225 L N 0.278 121.384 121.223 -0.195 0.000 2.332 225 L HA 0.434 4.774 4.340 -0.000 0.000 0.269 225 L C -2.283 174.277 176.870 -0.517 0.000 1.016 225 L CA -2.363 52.242 54.840 -0.391 0.000 0.809 225 L CB 1.595 43.497 42.059 -0.262 0.000 1.280 225 L HN -0.210 nan 8.230 nan 0.000 0.447 226 P HA 0.003 nan 4.420 nan 0.000 0.265 226 P C 0.616 177.628 177.300 -0.481 0.000 1.193 226 P CA -0.076 62.572 63.100 -0.754 0.000 0.765 226 P CB 0.519 31.548 31.700 -1.118 0.000 0.823 227 T N -1.470 112.949 114.554 -0.225 0.000 2.929 227 T HA -0.165 4.185 4.350 -0.000 0.000 0.271 227 T C 1.646 176.353 174.700 0.012 0.000 1.085 227 T CA 1.342 63.393 62.100 -0.081 0.000 1.125 227 T CB -0.838 67.998 68.868 -0.054 0.000 0.874 227 T HN 0.436 nan 8.240 nan 0.000 0.494 228 S N -0.747 114.976 115.700 0.039 0.000 2.515 228 S HA 0.014 4.484 4.470 -0.000 0.000 0.231 228 S C 0.259 175.070 174.600 0.351 0.000 0.987 228 S CA -0.562 57.743 58.200 0.174 0.000 0.936 228 S CB -0.704 62.614 63.200 0.197 0.000 0.766 228 S HN 0.559 nan 8.310 nan 0.000 0.528 229 W N 2.138 123.463 121.300 0.042 0.000 2.251 229 W HA 0.523 5.183 4.660 -0.000 0.000 0.329 229 W C 0.310 176.885 176.519 0.092 0.000 1.234 229 W CA -1.342 56.045 57.345 0.071 0.000 1.228 229 W CB -0.241 29.256 29.460 0.062 0.000 1.135 229 W HN -0.123 nan 8.180 nan 0.000 0.576 230 T N 2.542 117.307 114.554 0.351 0.000 2.799 230 T HA 0.525 4.875 4.350 -0.000 0.000 0.286 230 T C -0.519 174.429 174.700 0.414 0.000 0.973 230 T CA -0.394 61.879 62.100 0.289 0.000 1.035 230 T CB 0.953 69.920 68.868 0.164 0.000 0.932 230 T HN 0.086 nan 8.240 nan 0.000 0.469 231 V N 2.234 122.337 119.914 0.316 0.000 2.656 231 V HA 0.815 4.935 4.120 -0.000 0.000 0.307 231 V C 0.388 176.650 176.094 0.280 0.000 1.051 231 V CA -0.910 61.571 62.300 0.302 0.000 0.893 231 V CB 2.225 34.162 31.823 0.191 0.000 0.999 231 V HN 0.999 nan 8.190 nan 0.000 0.426 232 G N 2.982 111.976 108.800 0.323 0.000 2.557 232 G HA2 0.734 4.694 3.960 -0.000 0.000 0.310 232 G HA3 0.734 4.694 3.960 -0.000 0.000 0.310 232 G C -1.372 173.618 174.900 0.151 0.000 1.328 232 G CA -0.285 44.972 45.100 0.261 0.000 0.945 232 G HN 0.765 nan 8.290 nan 0.000 0.494 233 D N 0.546 121.008 120.400 0.104 0.000 2.596 233 D HA 0.568 5.208 4.640 -0.000 0.000 0.262 233 D C -1.324 175.005 176.300 0.047 0.000 1.210 233 D CA -0.921 53.114 54.000 0.059 0.000 0.873 233 D CB 2.625 43.446 40.800 0.034 0.000 1.408 233 D HN 0.274 nan 8.370 nan 0.000 0.441 234 K N 0.612 121.028 120.400 0.027 0.000 2.578 234 K HA 0.391 4.711 4.320 -0.000 0.000 0.250 234 K C -0.690 175.905 176.600 -0.008 0.000 0.955 234 K CA -0.339 55.961 56.287 0.022 0.000 0.825 234 K CB 1.405 33.932 32.500 0.045 0.000 1.151 234 K HN 0.586 nan 8.250 nan 0.000 0.432 235 T N -0.011 114.536 114.554 -0.010 0.000 2.847 235 T HA 0.793 5.143 4.350 -0.000 0.000 0.279 235 T C 0.398 175.091 174.700 -0.012 0.000 0.984 235 T CA -0.586 61.497 62.100 -0.028 0.000 0.988 235 T CB 1.469 70.323 68.868 -0.022 0.000 1.040 235 T HN 0.573 nan 8.240 nan 0.000 0.528 236 G N -0.071 108.717 108.800 -0.020 0.000 2.719 236 G HA2 0.588 4.548 3.960 -0.000 0.000 0.298 236 G HA3 0.588 4.548 3.960 -0.000 0.000 0.298 236 G C -1.032 173.882 174.900 0.023 0.000 1.411 236 G CA -0.792 44.317 45.100 0.015 0.000 0.991 236 G HN 1.187 nan 8.290 nan 0.000 0.509 237 S N -0.274 115.446 115.700 0.033 0.000 2.546 237 S HA 0.952 5.422 4.470 -0.000 0.000 0.274 237 S C -0.146 174.482 174.600 0.047 0.000 1.121 237 S CA -0.217 58.004 58.200 0.034 0.000 0.887 237 S CB 2.143 65.340 63.200 -0.005 0.000 1.094 237 S HN 2.004 nan 8.310 nan 0.000 0.474 241 Y N 0.608 120.906 120.300 -0.003 0.000 3.825 241 Y HA -0.127 4.423 4.550 -0.000 0.000 0.221 241 Y C 1.275 177.164 175.900 -0.018 0.000 1.195 241 Y CA 1.339 59.429 58.100 -0.018 0.000 1.699 241 Y CB -1.688 36.753 38.460 -0.032 0.000 1.531 241 Y HN 0.805 nan 8.280 nan 0.000 0.640 242 G N 0.169 109.008 108.800 0.065 0.000 2.321 242 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.287 242 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.287 242 G C 0.218 175.187 174.900 0.115 0.000 1.018 242 G CA 0.563 45.710 45.100 0.078 0.000 0.855 242 G HN 0.553 nan 8.290 nan 0.000 0.507 243 T N 1.218 115.845 114.554 0.121 0.000 2.853 243 T HA 0.473 4.823 4.350 -0.000 0.000 0.298 243 T C 0.478 175.267 174.700 0.150 0.000 0.978 243 T CA 0.967 63.151 62.100 0.141 0.000 1.152 243 T CB 0.919 69.877 68.868 0.151 0.000 0.914 243 T HN 0.326 nan 8.240 nan 0.000 0.539 244 T N 5.455 120.129 114.554 0.200 0.000 2.965 244 T HA 0.453 4.803 4.350 -0.000 0.000 0.306 244 T C -0.498 174.267 174.700 0.108 0.000 0.991 244 T CA -0.974 61.222 62.100 0.159 0.000 1.001 244 T CB 0.739 69.731 68.868 0.206 0.000 0.984 244 T HN 0.425 nan 8.240 nan 0.000 0.446 245 N N 1.967 120.664 118.700 -0.004 0.000 2.321 245 N HA 0.743 5.483 4.740 -0.000 0.000 0.290 245 N C -1.542 173.851 175.510 -0.196 0.000 1.212 245 N CA -0.686 52.257 53.050 -0.178 0.000 0.767 245 N CB 2.369 40.696 38.487 -0.268 0.000 1.494 245 N HN 0.588 nan 8.380 nan 0.000 0.479 246 D N 0.260 120.477 120.400 -0.306 0.000 2.886 246 D HA 0.449 5.089 4.640 -0.000 0.000 0.216 246 D C -1.255 174.906 176.300 -0.232 0.000 1.256 246 D CA -0.483 53.398 54.000 -0.199 0.000 0.844 246 D CB 1.405 42.136 40.800 -0.115 0.000 1.669 246 D HN 0.489 nan 8.370 nan 0.000 0.513 247 I N -0.087 120.401 120.570 -0.136 0.000 2.498 247 I HA 0.976 5.146 4.170 -0.000 0.000 0.290 247 I C -1.181 174.922 176.117 -0.025 0.000 1.032 247 I CA -0.831 60.423 61.300 -0.076 0.000 1.073 247 I CB 1.968 39.951 38.000 -0.027 0.000 1.251 247 I HN 0.406 nan 8.210 nan 0.000 0.426 248 A N 5.310 128.117 122.820 -0.022 0.000 2.515 248 A HA 0.818 5.138 4.320 -0.000 0.000 0.298 248 A C -1.202 176.346 177.584 -0.059 0.000 1.059 248 A CA -0.649 51.380 52.037 -0.012 0.000 0.698 248 A CB 2.055 21.055 19.000 0.001 0.000 1.289 248 A HN 0.570 nan 8.150 nan 0.000 0.404 249 V N 2.161 122.019 119.914 -0.093 0.000 2.435 249 V HA 0.539 4.659 4.120 -0.000 0.000 0.290 249 V C -0.482 175.371 176.094 -0.403 0.000 1.030 249 V CA -0.155 61.954 62.300 -0.319 0.000 0.881 249 V CB 1.169 32.743 31.823 -0.415 0.000 0.983 249 V HN 0.683 nan 8.190 nan 0.000 0.445 250 I N 3.620 123.878 120.570 -0.520 0.000 2.498 250 I HA 0.415 4.585 4.170 -0.000 0.000 0.290 250 I C -0.839 175.006 176.117 -0.453 0.000 1.032 250 I CA -0.258 60.886 61.300 -0.260 0.000 1.073 250 I CB 2.154 40.123 38.000 -0.051 0.000 1.251 250 I HN 0.546 nan 8.210 nan 0.000 0.426 251 W N 7.147 128.402 121.300 -0.075 0.000 2.406 251 W HA 0.342 5.002 4.660 0.000 0.000 0.308 251 W C -2.586 173.761 176.519 -0.287 0.000 0.965 251 W CA -1.561 55.693 57.345 -0.152 0.000 1.589 251 W CB 1.138 30.548 29.460 -0.083 0.000 1.417 251 W HN 0.175 nan 8.180 nan 0.000 0.415 255 G N 2.662 111.428 108.800 -0.058 0.000 2.162 255 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.260 255 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.260 255 G C -0.289 174.571 174.900 -0.067 0.000 0.976 255 G CA 0.756 45.833 45.100 -0.039 0.000 0.655 255 G HN 0.761 nan 8.290 nan 0.000 0.533 256 R N -1.562 118.866 120.500 -0.119 0.000 2.733 256 R HA 0.805 5.145 4.340 -0.000 0.000 0.272 256 R C 0.198 176.421 176.300 -0.128 0.000 1.029 256 R CA -0.466 55.563 56.100 -0.118 0.000 0.888 256 R CB 0.370 30.584 30.300 -0.143 0.000 1.251 256 R HN 1.176 nan 8.270 nan 0.000 0.464 257 A N 1.387 124.143 122.820 -0.106 0.000 2.448 257 A HA 0.398 4.718 4.320 -0.000 0.000 0.239 257 A C -2.087 175.391 177.584 -0.176 0.000 1.080 257 A CA -0.930 51.046 52.037 -0.101 0.000 0.779 257 A CB -0.542 18.409 19.000 -0.081 0.000 1.026 257 A HN 0.527 nan 8.150 nan 0.000 0.499 258 P HA 0.324 nan 4.420 nan 0.000 0.270 258 P C -0.838 176.266 177.300 -0.326 0.000 1.223 258 P CA 0.192 63.053 63.100 -0.399 0.000 0.785 258 P CB 0.338 31.690 31.700 -0.580 0.000 0.923 259 L N 0.551 121.557 121.223 -0.362 0.000 2.333 259 L HA 0.652 4.992 4.340 -0.000 0.000 0.269 259 L C -0.527 176.193 176.870 -0.250 0.000 1.010 259 L CA -1.202 53.494 54.840 -0.241 0.000 0.818 259 L CB 1.978 43.936 42.059 -0.168 0.000 1.306 259 L HN 0.014 nan 8.230 nan 0.000 0.430 260 V N 2.690 122.509 119.914 -0.158 0.000 2.540 260 V HA 0.549 4.669 4.120 -0.000 0.000 0.302 260 V C -0.838 175.220 176.094 -0.060 0.000 1.035 260 V CA -0.502 61.725 62.300 -0.122 0.000 0.873 260 V CB 2.187 33.949 31.823 -0.102 0.000 0.992 260 V HN 0.463 nan 8.190 nan 0.000 0.428 261 L N 6.552 127.749 121.223 -0.042 0.000 2.438 261 L HA 0.828 5.168 4.340 -0.000 0.000 0.270 261 L C -0.700 176.164 176.870 -0.010 0.000 0.972 261 L CA -0.404 54.429 54.840 -0.013 0.000 0.831 261 L CB 2.175 44.232 42.059 -0.003 0.000 1.273 261 L HN 0.581 nan 8.230 nan 0.000 0.405 262 V N 1.735 121.657 119.914 0.014 0.000 2.495 262 V HA 0.937 5.057 4.120 -0.000 0.000 0.298 262 V C -0.407 175.682 176.094 -0.007 0.000 1.031 262 V CA 0.217 62.524 62.300 0.011 0.000 0.871 262 V CB 1.564 33.477 31.823 0.150 0.000 0.988 262 V HN 0.930 nan 8.190 nan 0.000 0.432 263 T N 2.601 117.080 114.554 -0.126 0.000 2.847 263 T HA 0.688 5.038 4.350 -0.000 0.000 0.291 263 T C -1.147 173.409 174.700 -0.240 0.000 0.998 263 T CA -0.345 61.691 62.100 -0.107 0.000 0.967 263 T CB 0.770 69.587 68.868 -0.084 0.000 0.954 263 T HN 0.665 nan 8.240 nan 0.000 0.441 264 Y N 2.339 122.512 120.300 -0.212 0.000 2.393 264 Y HA 0.744 5.294 4.550 0.000 0.000 0.341 264 Y C -0.663 175.183 175.900 -0.089 0.000 0.988 264 Y CA -1.423 56.511 58.100 -0.276 0.000 1.078 264 Y CB 2.054 40.086 38.460 -0.713 0.000 1.203 264 Y HN 0.812 nan 8.280 nan 0.000 0.453 265 F N 1.865 121.872 119.950 0.095 0.000 2.588 265 F HA 0.611 5.138 4.527 0.000 0.000 0.314 265 F C -0.927 175.016 175.800 0.239 0.000 1.134 265 F CA -0.396 57.708 58.000 0.173 0.000 0.961 265 F CB 1.950 41.002 39.000 0.087 0.000 1.239 265 F HN 0.400 nan 8.300 nan 0.000 0.448 266 T N 4.743 119.073 114.554 -0.374 0.000 2.894 266 T HA 0.551 4.901 4.350 -0.000 0.000 0.309 266 T C -1.554 172.876 174.700 -0.450 0.000 1.208 266 T CA -0.364 61.580 62.100 -0.260 0.000 1.016 266 T CB 1.762 70.642 68.868 0.019 0.000 1.192 266 T HN 0.746 nan 8.240 nan 0.000 0.491 267 Q N 2.248 121.922 119.800 -0.210 0.000 2.416 267 Q HA 0.402 4.742 4.340 -0.000 0.000 0.279 267 Q C -1.886 174.147 176.000 0.055 0.000 1.101 267 Q CA -2.262 53.462 55.803 -0.132 0.000 0.830 267 Q CB 2.149 30.844 28.738 -0.072 0.000 1.402 267 Q HN 0.331 nan 8.270 nan 0.000 0.445 268 P HA -0.123 nan 4.420 nan 0.000 0.221 268 P C -0.650 176.788 177.300 0.229 0.000 1.150 268 P CA 1.081 64.248 63.100 0.111 0.000 0.800 268 P CB 0.391 32.123 31.700 0.053 0.000 0.787 269 Q N -0.640 119.238 119.800 0.130 0.000 2.257 269 Q HA 0.254 4.594 4.340 -0.000 0.000 0.255 269 Q C 1.158 176.981 176.000 -0.295 0.000 0.920 269 Q CA -0.248 55.549 55.803 -0.009 0.000 0.927 269 Q CB 0.938 29.659 28.738 -0.028 0.000 1.229 269 Q HN 0.042 nan 8.270 nan 0.000 0.433 270 Q N 2.170 121.561 119.800 -0.681 0.000 2.135 270 Q HA -0.217 4.123 4.340 -0.000 0.000 0.204 270 Q C 0.612 176.269 176.000 -0.572 0.000 0.981 270 Q CA 1.791 56.824 55.803 -1.284 0.000 0.856 270 Q CB 0.201 28.423 28.738 -0.860 0.000 0.902 270 Q HN 0.773 nan 8.270 nan 0.000 0.425 271 N N -0.386 118.133 118.700 -0.301 0.000 2.276 271 N HA 0.136 4.876 4.740 -0.000 0.000 0.212 271 N C -0.520 174.931 175.510 -0.097 0.000 1.127 271 N CA 0.416 53.369 53.050 -0.162 0.000 0.834 271 N CB -0.026 38.395 38.487 -0.110 0.000 1.014 271 N HN 0.188 nan 8.380 nan 0.000 0.491 272 A N 0.550 123.315 122.820 -0.092 0.000 2.507 272 A HA 0.110 4.430 4.320 -0.000 0.000 0.235 272 A C 0.509 178.096 177.584 0.005 0.000 1.070 272 A CA -0.067 51.959 52.037 -0.020 0.000 0.768 272 A CB 0.259 19.266 19.000 0.012 0.000 1.011 272 A HN 0.374 nan 8.150 nan 0.000 0.502 273 E N 1.028 121.245 120.200 0.028 0.000 2.318 273 E HA 0.248 4.598 4.350 -0.000 0.000 0.265 273 E C 0.231 176.872 176.600 0.068 0.000 1.069 273 E CA -0.271 56.149 56.400 0.034 0.000 0.893 273 E CB 1.069 30.785 29.700 0.026 0.000 1.076 273 E HN 0.619 nan 8.360 nan 0.000 0.414 274 S N 1.247 116.979 115.700 0.053 0.000 2.560 274 S HA 0.018 4.488 4.470 -0.000 0.000 0.284 274 S C 0.116 174.762 174.600 0.077 0.000 1.327 274 S CA -0.190 58.052 58.200 0.070 0.000 1.055 274 S CB 0.238 63.457 63.200 0.032 0.000 0.868 274 S HN 0.304 nan 8.310 nan 0.000 0.506 275 R N 3.820 124.383 120.500 0.104 0.000 2.738 275 R HA 0.230 4.570 4.340 -0.000 0.000 0.280 275 R C 0.854 177.122 176.300 -0.053 0.000 1.456 275 R CA -0.238 55.878 56.100 0.027 0.000 1.612 275 R CB 0.070 30.398 30.300 0.047 0.000 1.286 275 R HN 0.721 nan 8.270 nan 0.000 0.660 276 R N 0.642 121.121 120.500 -0.035 0.000 2.152 276 R HA -0.124 4.216 4.340 -0.000 0.000 0.232 276 R C 1.410 177.655 176.300 -0.091 0.000 1.117 276 R CA 1.720 57.787 56.100 -0.055 0.000 0.981 276 R CB 0.133 30.411 30.300 -0.037 0.000 0.870 276 R HN 0.435 nan 8.270 nan 0.000 0.451 277 D N 0.489 120.833 120.400 -0.094 0.000 2.182 277 D HA -0.135 4.505 4.640 -0.000 0.000 0.201 277 D C 1.672 177.878 176.300 -0.157 0.000 0.986 277 D CA 1.058 54.994 54.000 -0.106 0.000 0.847 277 D CB -0.236 40.512 40.800 -0.087 0.000 0.942 277 D HN 0.087 nan 8.370 nan 0.000 0.467 278 V N 1.209 120.978 119.914 -0.243 0.000 2.427 278 V HA -0.195 3.925 4.120 -0.000 0.000 0.248 278 V C 2.800 178.731 176.094 -0.273 0.000 1.051 278 V CA 0.999 63.085 62.300 -0.357 0.000 1.048 278 V CB -0.478 30.880 31.823 -0.775 0.000 0.666 278 V HN 0.218 nan 8.190 nan 0.000 0.456 279 L N 0.209 121.304 121.223 -0.214 0.000 2.056 279 L HA -0.111 4.229 4.340 -0.000 0.000 0.207 279 L C 2.795 179.599 176.870 -0.110 0.000 1.078 279 L CA 1.521 56.278 54.840 -0.138 0.000 0.749 279 L CB -0.999 40.998 42.059 -0.103 0.000 0.901 279 L HN 0.345 nan 8.230 nan 0.000 0.433 280 A N -0.106 122.651 122.820 -0.105 0.000 1.883 280 A HA -0.211 4.109 4.320 -0.000 0.000 0.217 280 A C 2.542 180.069 177.584 -0.095 0.000 1.186 280 A CA 2.228 54.212 52.037 -0.089 0.000 0.624 280 A CB -0.696 18.254 19.000 -0.083 0.000 0.822 280 A HN 0.373 nan 8.150 nan 0.000 0.444 281 S N -0.288 115.346 115.700 -0.110 0.000 2.382 281 S HA -0.055 4.415 4.470 -0.000 0.000 0.228 281 S C 2.277 176.816 174.600 -0.101 0.000 1.027 281 S CA 1.213 59.349 58.200 -0.106 0.000 0.991 281 S CB -0.448 62.679 63.200 -0.120 0.000 0.823 281 S HN 0.806 nan 8.310 nan 0.000 0.469 282 A N 1.538 124.293 122.820 -0.108 0.000 1.898 282 A HA 0.144 4.464 4.320 -0.000 0.000 0.216 282 A C 2.367 179.914 177.584 -0.062 0.000 1.181 282 A CA 1.642 53.625 52.037 -0.090 0.000 0.620 282 A CB -1.103 17.846 19.000 -0.083 0.000 0.819 282 A HN 0.510 nan 8.150 nan 0.000 0.442 283 A N -0.238 122.547 122.820 -0.058 0.000 1.902 283 A HA -0.187 4.133 4.320 -0.000 0.000 0.217 283 A C 2.236 179.793 177.584 -0.045 0.000 1.181 283 A CA 1.874 53.889 52.037 -0.037 0.000 0.623 283 A CB -0.494 18.484 19.000 -0.036 0.000 0.818 283 A HN 0.564 nan 8.150 nan 0.000 0.443 284 R N -0.374 120.084 120.500 -0.070 0.000 2.081 284 R HA -0.073 4.267 4.340 -0.000 0.000 0.235 284 R C 1.902 178.167 176.300 -0.058 0.000 1.131 284 R CA 1.740 57.792 56.100 -0.080 0.000 0.960 284 R CB -0.410 29.838 30.300 -0.088 0.000 0.856 284 R HN 0.538 nan 8.270 nan 0.000 0.436 285 I N 0.553 121.090 120.570 -0.055 0.000 2.226 285 I HA -0.288 3.882 4.170 -0.000 0.000 0.245 285 I C 2.029 178.133 176.117 -0.022 0.000 1.100 285 I CA 0.819 62.092 61.300 -0.045 0.000 1.374 285 I CB -0.182 37.780 38.000 -0.063 0.000 1.057 285 I HN 0.222 nan 8.210 nan 0.000 0.413 286 I N 0.976 121.538 120.570 -0.013 0.000 2.163 286 I HA -0.290 3.880 4.170 -0.000 0.000 0.243 286 I C 2.815 178.959 176.117 0.045 0.000 1.085 286 I CA 1.836 63.146 61.300 0.017 0.000 1.347 286 I CB -1.476 36.539 38.000 0.025 0.000 1.044 286 I HN 0.200 nan 8.210 nan 0.000 0.408 287 A N 0.190 123.038 122.820 0.047 0.000 1.902 287 A HA -0.205 4.115 4.320 -0.000 0.000 0.217 287 A C 2.181 179.806 177.584 0.067 0.000 1.181 287 A CA 1.519 53.614 52.037 0.096 0.000 0.623 287 A CB -0.578 18.418 19.000 -0.007 0.000 0.818 287 A HN 0.351 nan 8.150 nan 0.000 0.443 288 E N -0.524 119.685 120.200 0.013 0.000 2.338 288 E HA -0.003 4.347 4.350 -0.000 0.000 0.197 288 E C 1.780 178.393 176.600 0.021 0.000 1.007 288 E CA 0.830 57.234 56.400 0.008 0.000 0.849 288 E CB -0.262 29.428 29.700 -0.017 0.000 0.774 288 E HN 0.567 nan 8.360 nan 0.000 0.506 289 G N -0.527 108.290 108.800 0.027 0.000 2.777 289 G HA2 0.084 4.044 3.960 -0.000 0.000 0.211 289 G HA3 0.084 4.044 3.960 -0.000 0.000 0.211 289 G C 0.548 175.470 174.900 0.037 0.000 1.149 289 G CA -0.235 44.881 45.100 0.026 0.000 0.785 289 G HN 0.063 nan 8.290 nan 0.000 0.536 290 L N 0.000 121.258 121.223 0.058 0.000 2.949 290 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 290 L CA 0.000 54.877 54.840 0.061 0.000 0.813 290 L CB 0.000 42.121 42.059 0.104 0.000 0.961 290 L HN 0.000 nan 8.230 nan 0.000 0.502