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 3m4w_1_C DATA FIRST_RESID 24 DATA SEQUENCE TPASGALLQQ MNLASQSLNY ELSFISINKQ GVESLRYRHA RLDNRPLAQL DATA SEQUENCE LQMDGPRREV VQRGNEISYF EPGLEPFTLN GDYIVDSLPS LIYTDFKRLS DATA SEQUENCE PYYDFISVGR TRIADRLCEV IRVVARDGTR YSYIVWMDTE SKLPMRVDLL DATA SEQUENCE DRDGETLEQF RVIAFNVNQD ISSSMQTLAK ANLPPLLXXX XXXXAKFSWT DATA SEQUENCE PTWLPQGFSE VSSSRRXXXX XXXXXIESRL YSDGLFSFSV NVNRATPSST DATA SEQUENCE DQMLRTGRRT VSTSVRDNAE ITIVGELPPQ TAKRIAENIK FG 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 24 T HA 0.000 nan 4.350 nan 0.000 0.228 24 T C 0.000 174.705 174.700 0.009 0.000 1.109 24 T CA 0.000 62.100 62.100 -0.000 0.000 1.349 24 T CB 0.000 68.864 68.868 -0.008 0.000 0.612 25 P HA -0.022 nan 4.420 nan 0.000 0.225 25 P C 1.495 178.791 177.300 -0.007 0.000 1.148 25 P CA 0.637 63.746 63.100 0.015 0.000 0.779 25 P CB 0.144 31.849 31.700 0.008 0.000 0.780 26 A N 0.416 123.221 122.820 -0.025 0.000 1.933 26 A HA -0.134 4.197 4.320 0.018 0.000 0.218 26 A C 2.508 180.039 177.584 -0.087 0.000 1.175 26 A CA 1.844 53.849 52.037 -0.053 0.000 0.628 26 A CB -1.392 17.578 19.000 -0.051 0.000 0.814 26 A HN 0.180 nan 8.150 nan 0.000 0.444 27 S N -0.381 115.276 115.700 -0.071 0.000 2.365 27 S HA -0.139 4.342 4.470 0.018 0.000 0.225 27 S C 2.057 176.512 174.600 -0.241 0.000 1.039 27 S CA 1.396 59.524 58.200 -0.119 0.000 1.033 27 S CB -0.698 62.491 63.200 -0.019 0.000 0.887 27 S HN 0.790 nan 8.310 nan 0.000 0.447 28 G N 0.841 109.566 108.800 -0.125 0.000 2.408 28 G HA2 0.003 3.974 3.960 0.018 0.000 0.217 28 G HA3 0.003 3.974 3.960 0.018 0.000 0.217 28 G C 1.512 176.232 174.900 -0.301 0.000 1.150 28 G CA 0.863 45.816 45.100 -0.245 0.000 0.776 28 G HN 0.582 nan 8.290 nan 0.000 0.542 29 A N 0.334 123.046 122.820 -0.181 0.000 1.930 29 A HA 0.152 4.483 4.320 0.018 0.000 0.217 29 A C 2.298 179.755 177.584 -0.212 0.000 1.175 29 A CA 1.084 53.028 52.037 -0.156 0.000 0.627 29 A CB -0.306 18.637 19.000 -0.096 0.000 0.815 29 A HN 0.281 nan 8.150 nan 0.000 0.443 30 L N -0.286 120.790 121.223 -0.246 0.000 2.056 30 L HA -0.065 4.286 4.340 0.018 0.000 0.207 30 L C 2.445 179.088 176.870 -0.378 0.000 1.078 30 L CA 1.402 56.087 54.840 -0.260 0.000 0.749 30 L CB -1.164 40.754 42.059 -0.234 0.000 0.901 30 L HN 0.375 nan 8.230 nan 0.000 0.433 31 L N -1.512 119.342 121.223 -0.616 0.000 2.093 31 L HA -0.217 4.134 4.340 0.018 0.000 0.208 31 L C 2.523 178.980 176.870 -0.689 0.000 1.085 31 L CA 0.768 55.007 54.840 -1.003 0.000 0.755 31 L CB -0.370 40.423 42.059 -2.110 0.000 0.904 31 L HN 0.267 nan 8.230 nan 0.000 0.435 32 Q N 0.028 119.559 119.800 -0.448 0.000 2.119 32 Q HA -0.209 4.142 4.340 0.018 0.000 0.201 32 Q C 2.202 178.129 176.000 -0.121 0.000 0.972 32 Q CA 1.504 57.221 55.803 -0.143 0.000 0.847 32 Q CB -0.001 28.680 28.738 -0.096 0.000 0.903 32 Q HN 0.425 nan 8.270 nan 0.000 0.433 33 Q N -0.725 118.977 119.800 -0.164 0.000 2.124 33 Q HA -0.152 4.199 4.340 0.018 0.000 0.202 33 Q C 1.991 177.909 176.000 -0.137 0.000 0.977 33 Q CA 1.636 57.363 55.803 -0.128 0.000 0.850 33 Q CB -0.174 28.487 28.738 -0.129 0.000 0.901 33 Q HN 0.502 nan 8.270 nan 0.000 0.429 34 M N 0.577 120.067 119.600 -0.183 0.000 2.132 34 M HA -0.189 4.301 4.480 0.018 0.000 0.263 34 M C 1.924 178.118 176.300 -0.176 0.000 1.065 34 M CA 1.429 56.611 55.300 -0.196 0.000 1.122 34 M CB -0.167 32.291 32.600 -0.237 0.000 1.365 34 M HN 0.176 nan 8.290 nan 0.000 0.411 35 N N 0.902 119.535 118.700 -0.113 0.000 2.084 35 N HA -0.192 4.559 4.740 0.018 0.000 0.190 35 N C 1.823 177.278 175.510 -0.092 0.000 1.030 35 N CA 1.698 54.688 53.050 -0.099 0.000 0.849 35 N CB -0.376 38.112 38.487 0.001 0.000 1.012 35 N HN 0.418 nan 8.380 nan 0.000 0.423 36 L N 1.594 122.779 121.223 -0.063 0.000 2.012 36 L HA -0.064 4.287 4.340 0.018 0.000 0.210 36 L C 2.526 179.374 176.870 -0.036 0.000 1.073 36 L CA 2.149 56.968 54.840 -0.035 0.000 0.748 36 L CB -1.112 40.930 42.059 -0.028 0.000 0.891 36 L HN 0.261 nan 8.230 nan 0.000 0.431 37 A N -1.508 121.267 122.820 -0.074 0.000 1.908 37 A HA -0.218 4.113 4.320 0.018 0.000 0.218 37 A C 2.370 179.893 177.584 -0.101 0.000 1.181 37 A CA 2.118 54.105 52.037 -0.083 0.000 0.627 37 A CB -1.000 17.917 19.000 -0.137 0.000 0.818 37 A HN 0.554 nan 8.150 nan 0.000 0.445 38 S N -0.487 115.112 115.700 -0.167 0.000 2.423 38 S HA -0.150 4.331 4.470 0.018 0.000 0.231 38 S C 1.996 176.516 174.600 -0.134 0.000 1.014 38 S CA 1.376 59.475 58.200 -0.168 0.000 0.965 38 S CB -0.192 62.846 63.200 -0.270 0.000 0.785 38 S HN 0.703 nan 8.310 nan 0.000 0.495 39 Q N 0.192 119.966 119.800 -0.043 0.000 2.297 39 Q HA 0.140 4.491 4.340 0.018 0.000 0.203 39 Q C 1.861 177.990 176.000 0.216 0.000 0.931 39 Q CA 0.902 56.746 55.803 0.069 0.000 0.885 39 Q CB 0.077 28.865 28.738 0.082 0.000 0.991 39 Q HN 0.449 nan 8.270 nan 0.000 0.498 40 S N 0.314 116.113 115.700 0.164 0.000 2.483 40 S HA 0.150 4.630 4.470 0.018 0.000 0.221 40 S C 0.970 175.707 174.600 0.229 0.000 1.030 40 S CA 0.018 58.326 58.200 0.180 0.000 0.925 40 S CB 0.277 63.535 63.200 0.098 0.000 0.795 40 S HN 0.124 nan 8.310 nan 0.000 0.511 41 L N 2.209 123.606 121.223 0.290 0.000 2.454 41 L HA 0.388 4.738 4.340 0.018 0.000 0.256 41 L C -0.115 177.031 176.870 0.460 0.000 1.136 41 L CA -0.720 54.325 54.840 0.341 0.000 0.804 41 L CB 0.248 42.496 42.059 0.315 0.000 1.181 41 L HN 0.096 nan 8.230 nan 0.000 0.469 42 N N 0.968 119.851 118.700 0.305 0.000 2.424 42 N HA 0.511 5.262 4.740 0.018 0.000 0.271 42 N C -1.217 174.430 175.510 0.228 0.000 0.985 42 N CA -0.284 52.850 53.050 0.140 0.000 0.921 42 N CB 1.672 40.190 38.487 0.052 0.000 1.149 42 N HN 0.518 nan 8.380 nan 0.000 0.492 43 Y N -1.393 118.977 120.300 0.116 0.000 2.713 43 Y HA 0.511 5.072 4.550 0.019 0.000 0.335 43 Y C -1.172 174.794 175.900 0.109 0.000 1.222 43 Y CA -1.275 56.900 58.100 0.126 0.000 1.061 43 Y CB 1.291 39.857 38.460 0.177 0.000 1.314 43 Y HN 0.366 nan 8.280 nan 0.000 0.453 44 E N 2.014 122.404 120.200 0.318 0.000 2.246 44 E HA 0.621 4.982 4.350 0.018 0.000 0.266 44 E C -2.198 174.659 176.600 0.428 0.000 0.880 44 E CA -0.801 55.744 56.400 0.242 0.000 0.762 44 E CB 1.698 31.477 29.700 0.133 0.000 1.180 44 E HN 0.791 nan 8.360 nan 0.000 0.416 45 L N 3.148 124.656 121.223 0.475 0.000 2.333 45 L HA 0.442 4.793 4.340 0.018 0.000 0.280 45 L C -0.500 176.653 176.870 0.471 0.000 1.004 45 L CA -0.909 54.232 54.840 0.501 0.000 0.820 45 L CB 2.052 44.436 42.059 0.541 0.000 1.247 45 L HN 0.479 nan 8.230 nan 0.000 0.416 46 S N 4.059 119.964 115.700 0.342 0.000 2.434 46 S HA 0.598 5.078 4.470 0.018 0.000 0.318 46 S C -0.537 174.182 174.600 0.198 0.000 1.062 46 S CA -0.551 57.774 58.200 0.208 0.000 1.116 46 S CB 0.087 63.362 63.200 0.126 0.000 0.977 46 S HN 0.438 nan 8.310 nan 0.000 0.480 47 F N 1.914 121.852 119.950 -0.019 0.000 2.654 47 F HA 0.850 5.388 4.527 0.018 0.000 0.334 47 F C -0.694 175.032 175.800 -0.125 0.000 1.078 47 F CA -1.695 56.203 58.000 -0.170 0.000 0.986 47 F CB 0.961 39.704 39.000 -0.429 0.000 1.362 47 F HN 0.375 nan 8.300 nan 0.000 0.498 48 I N -0.099 120.464 120.570 -0.011 0.000 2.693 48 I HA 0.741 4.922 4.170 0.018 0.000 0.303 48 I C -0.964 175.232 176.117 0.132 0.000 1.025 48 I CA -0.818 60.455 61.300 -0.044 0.000 1.086 48 I CB 1.975 39.949 38.000 -0.043 0.000 1.268 48 I HN 0.644 nan 8.210 nan 0.000 0.440 49 S N 5.258 121.033 115.700 0.125 0.000 2.519 49 S HA 0.727 5.208 4.470 0.018 0.000 0.309 49 S C -0.820 173.853 174.600 0.121 0.000 1.100 49 S CA -0.602 57.731 58.200 0.221 0.000 1.059 49 S CB 0.789 64.159 63.200 0.284 0.000 1.008 49 S HN 0.546 nan 8.310 nan 0.000 0.478 50 I N 5.049 125.688 120.570 0.115 0.000 2.436 50 I HA 0.487 4.668 4.170 0.018 0.000 0.289 50 I C -0.566 175.595 176.117 0.074 0.000 1.010 50 I CA -0.734 60.609 61.300 0.072 0.000 1.098 50 I CB 1.929 39.955 38.000 0.042 0.000 1.266 50 I HN 0.733 nan 8.210 nan 0.000 0.434 51 N N 3.893 122.629 118.700 0.059 0.000 3.204 51 N HA 0.373 5.124 4.740 0.018 0.000 0.285 51 N C -0.188 175.343 175.510 0.036 0.000 1.536 51 N CA -1.063 52.017 53.050 0.050 0.000 0.832 51 N CB 0.851 39.375 38.487 0.062 0.000 1.645 51 N HN 0.227 nan 8.380 nan 0.000 0.586 52 K N -0.665 119.752 120.400 0.029 0.000 2.360 52 K HA -0.032 4.299 4.320 0.018 0.000 0.201 52 K C 0.735 177.351 176.600 0.026 0.000 1.046 52 K CA 1.165 57.466 56.287 0.023 0.000 0.945 52 K CB -0.128 32.383 32.500 0.018 0.000 0.750 52 K HN 0.505 nan 8.250 nan 0.000 0.464 53 Q N -0.057 119.763 119.800 0.034 0.000 2.444 53 Q HA 0.099 4.450 4.340 0.018 0.000 0.206 53 Q C 0.546 176.566 176.000 0.033 0.000 0.948 53 Q CA 0.305 56.129 55.803 0.035 0.000 0.946 53 Q CB 0.662 29.426 28.738 0.043 0.000 1.027 53 Q HN 0.359 nan 8.270 nan 0.000 0.513 54 G N -0.285 108.534 108.800 0.031 0.000 2.315 54 G HA2 -0.067 3.903 3.960 0.018 0.000 0.296 54 G HA3 -0.067 3.903 3.960 0.018 0.000 0.296 54 G C -1.556 173.360 174.900 0.028 0.000 1.289 54 G CA -0.947 44.169 45.100 0.026 0.000 0.996 54 G HN -0.029 nan 8.290 nan 0.000 0.487 55 V N 0.954 120.880 119.914 0.019 0.000 2.376 55 V HA 0.624 4.755 4.120 0.018 0.000 0.287 55 V C 0.089 176.185 176.094 0.005 0.000 1.015 55 V CA -0.364 61.943 62.300 0.013 0.000 0.834 55 V CB 1.335 33.158 31.823 0.001 0.000 1.001 55 V HN 0.840 nan 8.190 nan 0.000 0.428 56 E N 2.983 123.187 120.200 0.007 0.000 2.151 56 E HA 0.438 4.799 4.350 0.018 0.000 0.275 56 E C -0.493 176.060 176.600 -0.078 0.000 0.936 56 E CA -0.335 56.055 56.400 -0.016 0.000 0.777 56 E CB 1.523 31.231 29.700 0.013 0.000 1.108 56 E HN 0.603 nan 8.360 nan 0.000 0.401 57 S N 4.703 120.347 115.700 -0.094 0.000 2.474 57 S HA 0.408 4.889 4.470 0.018 0.000 0.276 57 S C -0.627 173.837 174.600 -0.227 0.000 1.227 57 S CA -0.356 57.755 58.200 -0.149 0.000 1.050 57 S CB -0.075 63.071 63.200 -0.090 0.000 0.939 57 S HN 0.449 nan 8.310 nan 0.000 0.490 58 L N 4.075 125.026 121.223 -0.452 0.000 2.359 58 L HA 0.694 5.045 4.340 0.018 0.000 0.256 58 L C -0.121 176.440 176.870 -0.515 0.000 1.026 58 L CA -0.918 53.592 54.840 -0.550 0.000 0.828 58 L CB 2.151 43.690 42.059 -0.866 0.000 1.406 58 L HN 0.488 nan 8.230 nan 0.000 0.413 59 R N 0.759 121.154 120.500 -0.175 0.000 2.538 59 R HA 0.408 4.759 4.340 0.018 0.000 0.292 59 R C -2.137 174.365 176.300 0.336 0.000 1.008 59 R CA -0.629 55.524 56.100 0.088 0.000 0.896 59 R CB 1.794 32.130 30.300 0.059 0.000 1.187 59 R HN 0.560 nan 8.270 nan 0.000 0.440 60 Y N 4.000 124.526 120.300 0.377 0.000 2.328 60 Y HA 0.471 5.033 4.550 0.019 0.000 0.336 60 Y C -0.958 175.067 175.900 0.208 0.000 0.960 60 Y CA -0.769 57.538 58.100 0.345 0.000 1.134 60 Y CB 1.152 39.901 38.460 0.482 0.000 1.166 60 Y HN 0.487 nan 8.280 nan 0.000 0.464 61 R N 4.672 124.946 120.500 -0.376 0.000 2.514 61 R HA 0.383 4.734 4.340 0.018 0.000 0.301 61 R C -1.359 174.474 176.300 -0.780 0.000 0.962 61 R CA -0.841 54.993 56.100 -0.444 0.000 0.882 61 R CB 1.405 31.572 30.300 -0.221 0.000 1.143 61 R HN 0.693 nan 8.270 nan 0.000 0.452 62 H N 0.908 119.448 119.070 -0.885 0.000 2.894 62 H HA 0.715 5.282 4.556 0.019 0.000 0.367 62 H C -1.844 173.185 175.328 -0.498 0.000 1.144 62 H CA -0.373 55.205 56.048 -0.784 0.000 1.180 62 H CB 2.174 31.331 29.762 -1.007 0.000 1.758 62 H HN 0.796 nan 8.280 nan 0.000 0.541 63 A N 3.872 126.215 122.820 -0.795 0.000 2.557 63 A HA 0.690 5.021 4.320 0.018 0.000 0.292 63 A C -1.392 175.937 177.584 -0.426 0.000 1.139 63 A CA -0.827 50.967 52.037 -0.405 0.000 0.665 63 A CB 1.751 20.609 19.000 -0.237 0.000 1.285 63 A HN 0.666 nan 8.150 nan 0.000 0.433 64 R N 0.033 120.428 120.500 -0.174 0.000 2.502 64 R HA 0.550 4.901 4.340 0.018 0.000 0.298 64 R C -1.885 174.379 176.300 -0.061 0.000 1.018 64 R CA -0.372 55.668 56.100 -0.100 0.000 0.899 64 R CB 1.763 32.059 30.300 -0.007 0.000 1.181 64 R HN 0.586 nan 8.270 nan 0.000 0.444 65 L N 3.890 125.076 121.223 -0.062 0.000 2.313 65 L HA 0.255 4.605 4.340 0.018 0.000 0.283 65 L C -0.133 176.721 176.870 -0.026 0.000 1.013 65 L CA -0.352 54.463 54.840 -0.042 0.000 0.816 65 L CB 1.612 43.642 42.059 -0.049 0.000 1.236 65 L HN 0.785 nan 8.230 nan 0.000 0.419 66 D N 3.731 124.122 120.400 -0.015 0.000 2.740 66 D HA -0.322 4.329 4.640 0.018 0.000 0.231 66 D C 0.312 176.611 176.300 -0.003 0.000 1.194 66 D CA 0.898 54.894 54.000 -0.007 0.000 0.673 66 D CB -1.243 39.552 40.800 -0.009 0.000 0.995 66 D HN 0.950 nan 8.370 nan 0.000 0.411 67 N N -0.097 118.605 118.700 0.003 0.000 2.716 67 N HA -0.292 4.459 4.740 0.018 0.000 0.250 67 N C -0.674 174.843 175.510 0.011 0.000 1.033 67 N CA 1.258 54.315 53.050 0.012 0.000 0.727 67 N CB -0.330 38.166 38.487 0.015 0.000 0.950 67 N HN 0.737 nan 8.380 nan 0.000 0.541 68 R N 0.803 121.302 120.500 -0.002 0.000 2.514 68 R HA 0.386 4.737 4.340 0.018 0.000 0.296 68 R C -2.739 173.542 176.300 -0.032 0.000 1.012 68 R CA -1.478 54.617 56.100 -0.007 0.000 0.897 68 R CB 1.763 32.055 30.300 -0.014 0.000 1.184 68 R HN -0.018 nan 8.270 nan 0.000 0.440 69 P HA 0.113 nan 4.420 nan 0.000 0.271 69 P C -1.121 176.101 177.300 -0.129 0.000 1.216 69 P CA -0.315 62.738 63.100 -0.077 0.000 0.771 69 P CB 1.035 32.774 31.700 0.065 0.000 0.864 70 L N 3.199 124.261 121.223 -0.267 0.000 2.362 70 L HA 0.790 5.141 4.340 0.018 0.000 0.275 70 L C 0.082 176.770 176.870 -0.303 0.000 0.998 70 L CA -0.365 54.343 54.840 -0.220 0.000 0.820 70 L CB 1.738 43.679 42.059 -0.197 0.000 1.270 70 L HN 0.544 nan 8.230 nan 0.000 0.415 71 A N 3.022 125.741 122.820 -0.168 0.000 2.604 71 A HA 0.798 5.129 4.320 0.018 0.000 0.295 71 A C -1.610 175.925 177.584 -0.081 0.000 1.067 71 A CA -0.521 51.412 52.037 -0.174 0.000 0.683 71 A CB 2.019 21.032 19.000 0.023 0.000 1.281 71 A HN 0.569 nan 8.150 nan 0.000 0.407 72 Q N 0.719 120.453 119.800 -0.109 0.000 2.289 72 Q HA 0.615 4.965 4.340 0.018 0.000 0.270 72 Q C -2.384 173.702 176.000 0.143 0.000 1.038 72 Q CA -0.719 55.085 55.803 0.003 0.000 0.812 72 Q CB 2.009 30.719 28.738 -0.046 0.000 1.300 72 Q HN 0.891 nan 8.270 nan 0.000 0.427 73 L N 5.051 126.404 121.223 0.217 0.000 2.319 73 L HA 0.547 4.898 4.340 0.018 0.000 0.281 73 L C -2.061 174.905 176.870 0.161 0.000 1.005 73 L CA -0.530 54.494 54.840 0.307 0.000 0.828 73 L CB 1.514 43.771 42.059 0.329 0.000 1.227 73 L HN 0.661 nan 8.230 nan 0.000 0.415 74 L N 4.103 125.400 121.223 0.124 0.000 2.341 74 L HA 0.520 4.871 4.340 0.018 0.000 0.278 74 L C -0.365 176.521 176.870 0.027 0.000 1.005 74 L CA -0.091 54.784 54.840 0.059 0.000 0.818 74 L CB 1.842 43.918 42.059 0.027 0.000 1.259 74 L HN 0.777 nan 8.230 nan 0.000 0.418 75 Q N 3.790 123.607 119.800 0.027 0.000 2.296 75 Q HA 0.175 4.525 4.340 0.018 0.000 0.262 75 Q C 0.224 176.217 176.000 -0.011 0.000 0.981 75 Q CA -0.367 55.439 55.803 0.005 0.000 0.905 75 Q CB 1.087 29.844 28.738 0.032 0.000 1.186 75 Q HN 0.741 nan 8.270 nan 0.000 0.399 76 M N 1.687 121.265 119.600 -0.037 0.000 2.435 76 M HA 0.102 4.593 4.480 0.018 0.000 0.265 76 M C -0.355 175.932 176.300 -0.021 0.000 1.104 76 M CA 0.852 56.133 55.300 -0.033 0.000 1.140 76 M CB -0.182 32.387 32.600 -0.052 0.000 1.372 76 M HN 0.514 nan 8.290 nan 0.000 0.456 77 D N -0.204 120.185 120.400 -0.018 0.000 2.340 77 D HA 0.580 5.231 4.640 0.018 0.000 0.240 77 D C 0.809 177.111 176.300 0.002 0.000 1.001 77 D CA 0.271 54.266 54.000 -0.008 0.000 0.888 77 D CB 1.597 42.391 40.800 -0.010 0.000 1.310 77 D HN 0.262 nan 8.370 nan 0.000 0.474 78 G N 1.295 110.099 108.800 0.006 0.000 2.539 78 G HA2 -0.199 3.772 3.960 0.018 0.000 0.256 78 G HA3 -0.199 3.772 3.960 0.018 0.000 0.256 78 G C -2.288 172.623 174.900 0.018 0.000 1.233 78 G CA -0.913 44.195 45.100 0.013 0.000 0.936 78 G HN 0.524 nan 8.290 nan 0.000 0.571 79 P HA 0.303 nan 4.420 nan 0.000 0.266 79 P C 0.224 177.546 177.300 0.035 0.000 1.193 79 P CA 0.080 63.201 63.100 0.034 0.000 0.770 79 P CB 0.325 32.051 31.700 0.045 0.000 0.836 80 R N 3.424 123.945 120.500 0.035 0.000 3.701 80 R HA 0.112 4.463 4.340 0.018 0.000 0.210 80 R C -0.129 176.204 176.300 0.054 0.000 1.598 80 R CA -0.221 55.898 56.100 0.031 0.000 1.427 80 R CB -0.340 29.968 30.300 0.013 0.000 1.339 80 R HN 0.414 nan 8.270 nan 0.000 0.720 81 R N 2.127 122.669 120.500 0.070 0.000 2.357 81 R HA 0.144 4.495 4.340 0.018 0.000 0.296 81 R C -0.419 175.944 176.300 0.104 0.000 1.052 81 R CA -0.189 55.976 56.100 0.107 0.000 0.988 81 R CB 1.069 31.438 30.300 0.114 0.000 1.025 81 R HN 0.575 nan 8.270 nan 0.000 0.469 82 E N 0.347 120.634 120.200 0.145 0.000 2.366 82 E HA 0.464 4.825 4.350 0.018 0.000 0.278 82 E C -1.401 175.292 176.600 0.155 0.000 0.923 82 E CA -1.060 55.414 56.400 0.123 0.000 0.761 82 E CB 1.870 31.600 29.700 0.051 0.000 1.231 82 E HN 0.138 nan 8.360 nan 0.000 0.443 83 V N 1.507 121.454 119.914 0.056 0.000 2.487 83 V HA 0.544 4.675 4.120 0.018 0.000 0.298 83 V C -0.025 176.048 176.094 -0.036 0.000 1.028 83 V CA -0.768 61.458 62.300 -0.124 0.000 0.860 83 V CB 1.321 32.968 31.823 -0.294 0.000 0.991 83 V HN 0.674 nan 8.190 nan 0.000 0.427 84 V N 2.172 122.067 119.914 -0.033 0.000 3.019 84 V HA 0.820 4.951 4.120 0.018 0.000 0.317 84 V C -0.729 175.340 176.094 -0.042 0.000 1.094 84 V CA -0.616 61.688 62.300 0.006 0.000 1.000 84 V CB 1.896 33.761 31.823 0.070 0.000 1.060 84 V HN 0.965 nan 8.190 nan 0.000 0.443 85 Q N 1.694 121.483 119.800 -0.017 0.000 2.389 85 Q HA 0.682 5.033 4.340 0.018 0.000 0.277 85 Q C -1.289 174.695 176.000 -0.025 0.000 1.082 85 Q CA -0.939 54.852 55.803 -0.020 0.000 0.810 85 Q CB 2.645 31.396 28.738 0.023 0.000 1.374 85 Q HN 0.953 nan 8.270 nan 0.000 0.422 86 R N 2.365 122.851 120.500 -0.023 0.000 2.585 86 R HA 0.454 4.804 4.340 0.018 0.000 0.288 86 R C -0.078 176.212 176.300 -0.016 0.000 1.194 86 R CA 0.652 56.737 56.100 -0.025 0.000 1.006 86 R CB 0.876 31.163 30.300 -0.022 0.000 1.229 86 R HN 0.955 nan 8.270 nan 0.000 0.412 87 G N 3.742 112.534 108.800 -0.012 0.000 2.556 87 G HA2 -0.409 3.562 3.960 0.018 0.000 0.283 87 G HA3 -0.409 3.562 3.960 0.018 0.000 0.283 87 G C -0.027 174.873 174.900 -0.000 0.000 1.177 87 G CA 0.411 45.509 45.100 -0.003 0.000 0.978 87 G HN 0.785 nan 8.290 nan 0.000 0.554 88 N N 1.889 120.585 118.700 -0.006 0.000 2.320 88 N HA 0.167 4.917 4.740 0.018 0.000 0.237 88 N C -0.116 175.379 175.510 -0.024 0.000 1.129 88 N CA 0.513 53.554 53.050 -0.016 0.000 0.854 88 N CB 0.395 38.874 38.487 -0.013 0.000 1.083 88 N HN 0.782 nan 8.380 nan 0.000 0.504 89 E N 0.820 121.007 120.200 -0.022 0.000 2.171 89 E HA 0.449 4.810 4.350 0.018 0.000 0.271 89 E C -0.600 175.974 176.600 -0.043 0.000 0.916 89 E CA -0.616 55.770 56.400 -0.023 0.000 0.774 89 E CB 2.261 31.952 29.700 -0.014 0.000 1.128 89 E HN 0.226 nan 8.360 nan 0.000 0.403 90 I N 2.057 122.595 120.570 -0.053 0.000 2.410 90 I HA 0.194 4.375 4.170 0.018 0.000 0.286 90 I C -0.478 175.529 176.117 -0.183 0.000 1.009 90 I CA -0.454 60.774 61.300 -0.120 0.000 1.111 90 I CB 1.807 39.745 38.000 -0.103 0.000 1.262 90 I HN 0.295 nan 8.210 nan 0.000 0.443 91 S N 5.202 120.738 115.700 -0.273 0.000 2.475 91 S HA 0.571 5.051 4.470 0.018 0.000 0.298 91 S C -0.958 173.239 174.600 -0.672 0.000 1.119 91 S CA -0.491 57.466 58.200 -0.405 0.000 1.085 91 S CB 0.847 63.895 63.200 -0.253 0.000 1.028 91 S HN 0.299 nan 8.310 nan 0.000 0.489 92 Y N 1.837 121.614 120.300 -0.871 0.000 2.328 92 Y HA 0.533 5.094 4.550 0.017 0.000 0.337 92 Y C -0.484 174.959 175.900 -0.762 0.000 0.966 92 Y CA -0.651 57.014 58.100 -0.725 0.000 1.136 92 Y CB 0.750 38.625 38.460 -0.974 0.000 1.170 92 Y HN 0.538 nan 8.280 nan 0.000 0.470 93 F N 1.870 121.797 119.950 -0.038 0.000 2.522 93 F HA 0.568 5.105 4.527 0.017 0.000 0.324 93 F C -0.038 175.796 175.800 0.057 0.000 1.077 93 F CA -0.956 57.049 58.000 0.008 0.000 0.944 93 F CB 1.864 40.854 39.000 -0.016 0.000 1.175 93 F HN 0.312 nan 8.300 nan 0.000 0.468 94 E N 3.725 124.070 120.200 0.242 0.000 2.651 94 E HA 0.130 4.491 4.350 0.018 0.000 0.360 94 E C -2.952 173.733 176.600 0.142 0.000 0.932 94 E CA -1.633 54.871 56.400 0.174 0.000 0.761 94 E CB 1.693 31.490 29.700 0.162 0.000 1.462 94 E HN 0.202 nan 8.360 nan 0.000 0.392 95 P HA -0.071 nan 4.420 nan 0.000 0.263 95 P C 0.882 178.231 177.300 0.081 0.000 1.162 95 P CA 1.878 65.034 63.100 0.092 0.000 0.758 95 P CB 0.511 32.252 31.700 0.068 0.000 0.773 96 G N 1.139 109.983 108.800 0.073 0.000 2.454 96 G HA2 -0.276 3.694 3.960 0.018 0.000 0.225 96 G HA3 -0.276 3.694 3.960 0.018 0.000 0.225 96 G C -0.103 174.837 174.900 0.066 0.000 1.138 96 G CA 0.281 45.418 45.100 0.062 0.000 0.667 96 G HN 0.644 nan 8.290 nan 0.000 0.512 97 L N 1.838 123.111 121.223 0.084 0.000 2.569 97 L HA 0.791 5.141 4.340 0.018 0.000 0.247 97 L C 0.539 177.470 176.870 0.103 0.000 1.135 97 L CA -0.195 54.699 54.840 0.089 0.000 0.812 97 L CB 1.085 43.210 42.059 0.109 0.000 1.431 97 L HN 0.630 nan 8.230 nan 0.000 0.499 98 E N 0.064 120.333 120.200 0.114 0.000 2.187 98 E HA 0.528 4.889 4.350 0.018 0.000 0.268 98 E C -2.637 174.068 176.600 0.176 0.000 0.896 98 E CA -2.078 54.392 56.400 0.118 0.000 0.766 98 E CB 1.023 30.773 29.700 0.083 0.000 1.142 98 E HN 0.302 nan 8.360 nan 0.000 0.408 99 P HA 0.087 nan 4.420 nan 0.000 0.266 99 P C -1.180 176.159 177.300 0.066 0.000 1.195 99 P CA 0.200 63.236 63.100 -0.107 0.000 0.768 99 P CB 0.062 31.627 31.700 -0.225 0.000 0.838 100 F N -1.711 118.136 119.950 -0.172 0.000 2.745 100 F HA 0.790 5.328 4.527 0.018 0.000 0.316 100 F C -1.104 174.661 175.800 -0.058 0.000 1.155 100 F CA -0.848 57.099 58.000 -0.089 0.000 0.937 100 F CB 1.106 40.070 39.000 -0.060 0.000 1.361 100 F HN 0.072 nan 8.300 nan 0.000 0.472 101 T N 2.066 116.692 114.554 0.120 0.000 2.909 101 T HA 0.754 5.115 4.350 0.018 0.000 0.299 101 T C -1.316 173.477 174.700 0.156 0.000 1.073 101 T CA -0.563 61.558 62.100 0.035 0.000 0.999 101 T CB 2.086 70.951 68.868 -0.005 0.000 1.098 101 T HN 0.568 nan 8.240 nan 0.000 0.477 102 L N 1.867 123.169 121.223 0.131 0.000 2.283 102 L HA 0.562 4.913 4.340 0.018 0.000 0.259 102 L C -0.080 176.819 176.870 0.047 0.000 1.027 102 L CA -0.803 54.110 54.840 0.122 0.000 0.828 102 L CB 1.413 43.578 42.059 0.176 0.000 1.380 102 L HN 0.561 nan 8.230 nan 0.000 0.425 103 N N -0.647 118.065 118.700 0.020 0.000 2.430 103 N HA 0.799 5.550 4.740 0.018 0.000 0.292 103 N C -0.519 174.960 175.510 -0.051 0.000 1.051 103 N CA -0.300 52.741 53.050 -0.015 0.000 0.917 103 N CB 1.680 40.158 38.487 -0.014 0.000 1.164 103 N HN 0.823 nan 8.380 nan 0.000 0.484 104 G N 0.408 109.158 108.800 -0.084 0.000 2.387 104 G HA2 0.111 4.081 3.960 0.018 0.000 0.294 104 G HA3 0.111 4.081 3.960 0.018 0.000 0.294 104 G C -1.062 173.738 174.900 -0.166 0.000 1.509 104 G CA -0.662 44.335 45.100 -0.172 0.000 0.806 104 G HN 0.553 nan 8.290 nan 0.000 0.546 105 D N -1.108 119.160 120.400 -0.220 0.000 2.350 105 D HA 0.294 4.945 4.640 0.018 0.000 0.213 105 D C 0.185 176.496 176.300 0.019 0.000 1.031 105 D CA 1.077 55.048 54.000 -0.050 0.000 0.861 105 D CB 0.093 40.940 40.800 0.078 0.000 0.926 105 D HN 0.573 nan 8.370 nan 0.000 0.520 106 Y N -2.274 117.926 120.300 -0.166 0.000 2.662 106 Y HA 0.359 4.920 4.550 0.019 0.000 0.334 106 Y C -1.528 174.199 175.900 -0.288 0.000 1.185 106 Y CA -1.738 56.189 58.100 -0.288 0.000 1.074 106 Y CB 0.400 38.395 38.460 -0.776 0.000 1.330 106 Y HN -0.314 nan 8.280 nan 0.000 0.458 107 I N 3.236 123.777 120.570 -0.048 0.000 2.533 107 I HA 0.266 4.447 4.170 0.018 0.000 0.284 107 I C -0.185 175.959 176.117 0.046 0.000 1.109 107 I CA -0.728 60.558 61.300 -0.023 0.000 1.412 107 I CB 0.789 38.839 38.000 0.083 0.000 1.396 107 I HN 0.434 nan 8.210 nan 0.000 0.543 108 V N 5.924 125.871 119.914 0.056 0.000 2.583 108 V HA 0.099 4.230 4.120 0.018 0.000 0.287 108 V C 0.321 176.530 176.094 0.191 0.000 1.051 108 V CA 0.038 62.432 62.300 0.157 0.000 1.010 108 V CB 0.971 32.869 31.823 0.125 0.000 0.988 108 V HN 0.885 nan 8.190 nan 0.000 0.478 109 D N 2.262 122.786 120.400 0.206 0.000 3.068 109 D HA -0.167 4.483 4.640 0.018 0.000 0.218 109 D C 1.452 177.876 176.300 0.206 0.000 1.145 109 D CA 1.433 55.554 54.000 0.201 0.000 0.896 109 D CB -1.138 39.787 40.800 0.208 0.000 1.105 109 D HN 0.876 nan 8.370 nan 0.000 0.423 110 S N -1.573 114.223 115.700 0.160 0.000 2.492 110 S HA 0.360 4.841 4.470 0.018 0.000 0.218 110 S C 0.738 175.295 174.600 -0.072 0.000 1.016 110 S CA -0.130 58.143 58.200 0.121 0.000 0.916 110 S CB 0.957 64.173 63.200 0.026 0.000 0.791 110 S HN 0.326 nan 8.310 nan 0.000 0.513 111 L N 0.353 121.488 121.223 -0.146 0.000 2.568 111 L HA 0.541 4.891 4.340 0.018 0.000 0.257 111 L C -3.059 173.604 176.870 -0.345 0.000 1.024 111 L CA -2.459 52.063 54.840 -0.529 0.000 0.854 111 L CB 2.113 43.714 42.059 -0.765 0.000 1.460 111 L HN -0.138 nan 8.230 nan 0.000 0.409 112 P HA 0.154 nan 4.420 nan 0.000 0.272 112 P C 0.239 177.367 177.300 -0.286 0.000 1.223 112 P CA -0.050 62.889 63.100 -0.268 0.000 0.784 112 P CB 0.801 32.324 31.700 -0.296 0.000 0.923 113 S N 1.125 116.762 115.700 -0.104 0.000 2.420 113 S HA -0.177 4.304 4.470 0.018 0.000 0.237 113 S C 1.670 176.025 174.600 -0.409 0.000 1.023 113 S CA 0.951 59.074 58.200 -0.129 0.000 0.991 113 S CB -0.786 62.397 63.200 -0.029 0.000 0.792 113 S HN 0.436 nan 8.310 nan 0.000 0.488 114 L N 1.677 122.506 121.223 -0.656 0.000 2.129 114 L HA -0.108 4.243 4.340 0.018 0.000 0.212 114 L C 1.659 178.155 176.870 -0.623 0.000 1.087 114 L CA 1.545 55.910 54.840 -0.792 0.000 0.757 114 L CB -0.485 40.909 42.059 -1.109 0.000 0.896 114 L HN 0.220 nan 8.230 nan 0.000 0.434 115 I N -1.354 118.802 120.570 -0.690 0.000 2.353 115 I HA -0.237 3.944 4.170 0.018 0.000 0.248 115 I C 1.935 177.569 176.117 -0.804 0.000 1.119 115 I CA 1.351 62.191 61.300 -0.766 0.000 1.417 115 I CB -1.597 35.782 38.000 -1.036 0.000 1.078 115 I HN 0.280 nan 8.210 nan 0.000 0.421 116 Y N 0.528 120.482 120.300 -0.576 0.000 2.466 116 Y HA 0.128 4.690 4.550 0.019 0.000 0.272 116 Y C 1.552 177.109 175.900 -0.572 0.000 1.169 116 Y CA -0.201 57.503 58.100 -0.660 0.000 1.285 116 Y CB -0.282 37.423 38.460 -1.257 0.000 1.078 116 Y HN -0.024 nan 8.280 nan 0.000 0.523 117 T N 0.597 114.824 114.554 -0.545 0.000 2.899 117 T HA 0.019 4.379 4.350 0.018 0.000 0.295 117 T C -0.362 173.900 174.700 -0.730 0.000 1.033 117 T CA -0.572 61.144 62.100 -0.639 0.000 1.084 117 T CB 0.518 68.878 68.868 -0.847 0.000 0.979 117 T HN 0.200 nan 8.240 nan 0.000 0.532 118 D N 3.290 123.385 120.400 -0.508 0.000 2.500 118 D HA 0.211 4.862 4.640 0.018 0.000 0.219 118 D C 0.676 176.779 176.300 -0.328 0.000 1.137 118 D CA -0.615 53.184 54.000 -0.335 0.000 0.946 118 D CB -0.606 40.104 40.800 -0.151 0.000 1.022 118 D HN 0.531 nan 8.370 nan 0.000 0.518 119 F N 1.778 121.619 119.950 -0.181 0.000 2.225 119 F HA -0.177 4.360 4.527 0.017 0.000 0.302 119 F C 2.255 178.058 175.800 0.004 0.000 1.068 119 F CA 0.888 58.801 58.000 -0.145 0.000 1.327 119 F CB -0.191 38.579 39.000 -0.383 0.000 1.043 119 F HN 0.309 nan 8.300 nan 0.000 0.506 120 K N 0.162 120.636 120.400 0.122 0.000 2.026 120 K HA -0.194 4.137 4.320 0.018 0.000 0.208 120 K C 2.276 178.910 176.600 0.056 0.000 1.048 120 K CA 1.351 57.696 56.287 0.096 0.000 0.929 120 K CB -0.322 32.212 32.500 0.057 0.000 0.713 120 K HN 0.203 nan 8.250 nan 0.000 0.439 121 R N 1.651 122.160 120.500 0.016 0.000 2.091 121 R HA -0.157 4.194 4.340 0.018 0.000 0.238 121 R C 1.960 178.255 176.300 -0.009 0.000 1.136 121 R CA 1.645 57.761 56.100 0.027 0.000 0.959 121 R CB -0.241 30.071 30.300 0.020 0.000 0.856 121 R HN 0.184 nan 8.270 nan 0.000 0.437 122 L N -1.077 120.045 121.223 -0.169 0.000 2.611 122 L HA 0.323 4.673 4.340 0.018 0.000 0.229 122 L C 1.763 178.316 176.870 -0.529 0.000 1.137 122 L CA 0.624 55.066 54.840 -0.664 0.000 0.901 122 L CB 0.313 42.037 42.059 -0.558 0.000 1.098 122 L HN -0.070 nan 8.230 nan 0.000 0.456 123 S N 1.055 116.660 115.700 -0.160 0.000 2.399 123 S HA 0.028 4.508 4.470 0.018 0.000 0.231 123 S C -0.344 174.153 174.600 -0.172 0.000 1.022 123 S CA 1.231 59.355 58.200 -0.127 0.000 0.983 123 S CB -0.736 62.496 63.200 0.054 0.000 0.803 123 S HN 0.426 nan 8.310 nan 0.000 0.480 124 P HA 0.018 nan 4.420 nan 0.000 0.233 124 P C 0.069 177.453 177.300 0.140 0.000 1.167 124 P CA 0.759 63.897 63.100 0.062 0.000 0.770 124 P CB -0.075 31.741 31.700 0.195 0.000 0.837 125 Y N -6.380 113.928 120.300 0.014 0.000 2.767 125 Y HA 0.477 5.037 4.550 0.017 0.000 0.254 125 Y C -0.296 175.508 175.900 -0.160 0.000 1.133 125 Y CA -1.128 56.939 58.100 -0.054 0.000 1.225 125 Y CB -0.252 38.176 38.460 -0.052 0.000 1.312 125 Y HN -0.243 nan 8.280 nan 0.000 0.560 126 Y N 1.440 121.545 120.300 -0.326 0.000 2.512 126 Y HA 0.511 5.070 4.550 0.016 0.000 0.348 126 Y C -0.683 174.877 175.900 -0.567 0.000 0.990 126 Y CA -1.375 56.524 58.100 -0.334 0.000 1.033 126 Y CB 1.640 39.907 38.460 -0.323 0.000 1.259 126 Y HN 0.021 nan 8.280 nan 0.000 0.461 127 D N 2.518 122.782 120.400 -0.227 0.000 2.192 127 D HA 0.317 4.968 4.640 0.018 0.000 0.246 127 D C -1.275 174.912 176.300 -0.188 0.000 1.042 127 D CA -0.201 53.629 54.000 -0.283 0.000 0.847 127 D CB 1.300 42.046 40.800 -0.091 0.000 1.186 127 D HN 0.175 nan 8.370 nan 0.000 0.461 128 F N 2.128 122.096 119.950 0.031 0.000 2.325 128 F HA 0.419 4.955 4.527 0.015 0.000 0.369 128 F C 0.453 176.229 175.800 -0.041 0.000 1.095 128 F CA -0.876 57.111 58.000 -0.021 0.000 1.082 128 F CB 0.377 39.327 39.000 -0.085 0.000 1.289 128 F HN 0.050 nan 8.300 nan 0.000 0.462 129 I N 1.782 122.431 120.570 0.130 0.000 2.354 129 I HA 0.238 4.418 4.170 0.018 0.000 0.292 129 I C 0.461 176.572 176.117 -0.009 0.000 0.989 129 I CA -0.694 60.632 61.300 0.044 0.000 1.188 129 I CB 1.666 39.684 38.000 0.031 0.000 1.342 129 I HN 0.435 nan 8.210 nan 0.000 0.457 130 S N 4.554 120.238 115.700 -0.027 0.000 2.505 130 S HA 0.221 4.701 4.470 0.018 0.000 0.276 130 S C 0.719 175.279 174.600 -0.068 0.000 1.274 130 S CA -0.517 57.645 58.200 -0.064 0.000 1.053 130 S CB 0.875 64.042 63.200 -0.055 0.000 0.919 130 S HN 0.446 nan 8.310 nan 0.000 0.490 131 V N 4.668 124.517 119.914 -0.107 0.000 3.660 131 V HA 0.428 4.558 4.120 0.018 0.000 0.276 131 V C 1.290 177.335 176.094 -0.082 0.000 1.317 131 V CA 0.755 62.995 62.300 -0.100 0.000 1.097 131 V CB -0.876 30.853 31.823 -0.157 0.000 0.863 131 V HN 1.198 nan 8.190 nan 0.000 0.438 132 G N 0.791 109.541 108.800 -0.085 0.000 2.342 132 G HA2 -0.028 3.942 3.960 0.018 0.000 0.220 132 G HA3 -0.028 3.942 3.960 0.018 0.000 0.220 132 G C -0.774 174.091 174.900 -0.058 0.000 1.243 132 G CA -0.822 44.245 45.100 -0.055 0.000 1.083 132 G HN 0.224 nan 8.290 nan 0.000 0.500 133 R N -0.773 119.714 120.500 -0.021 0.000 2.750 133 R HA 0.829 5.180 4.340 0.018 0.000 0.281 133 R C -0.722 175.606 176.300 0.046 0.000 0.972 133 R CA -0.300 55.803 56.100 0.004 0.000 0.912 133 R CB 2.278 32.581 30.300 0.005 0.000 1.187 133 R HN 0.816 nan 8.270 nan 0.000 0.464 134 T N 0.208 114.818 114.554 0.093 0.000 2.786 134 T HA 0.244 4.605 4.350 0.018 0.000 0.316 134 T C -1.667 173.118 174.700 0.141 0.000 1.503 134 T CA -0.788 61.388 62.100 0.127 0.000 1.019 134 T CB 1.495 70.476 68.868 0.188 0.000 1.415 134 T HN 0.573 nan 8.240 nan 0.000 0.496 135 R N 2.660 123.221 120.500 0.103 0.000 2.265 135 R HA 0.643 4.994 4.340 0.018 0.000 0.314 135 R C -0.875 175.454 176.300 0.049 0.000 1.053 135 R CA -0.338 55.806 56.100 0.074 0.000 0.931 135 R CB 0.165 30.494 30.300 0.048 0.000 1.024 135 R HN 0.436 nan 8.270 nan 0.000 0.457 136 I N 3.519 124.111 120.570 0.037 0.000 2.607 136 I HA 0.237 4.417 4.170 0.018 0.000 0.290 136 I C 0.212 176.329 176.117 0.000 0.000 1.129 136 I CA -0.576 60.704 61.300 -0.033 0.000 1.042 136 I CB 1.575 39.518 38.000 -0.095 0.000 1.242 136 I HN 0.921 nan 8.210 nan 0.000 0.421 137 A N 4.857 127.672 122.820 -0.009 0.000 2.745 137 A HA -0.242 4.089 4.320 0.018 0.000 0.296 137 A C 0.807 178.453 177.584 0.104 0.000 1.500 137 A CA 1.446 53.514 52.037 0.051 0.000 0.766 137 A CB -1.863 17.177 19.000 0.066 0.000 1.030 137 A HN 1.110 nan 8.150 nan 0.000 0.489 138 D N -2.572 117.866 120.400 0.063 0.000 2.772 138 D HA -0.182 4.469 4.640 0.018 0.000 0.233 138 D C 0.028 176.379 176.300 0.084 0.000 1.143 138 D CA 1.947 55.985 54.000 0.063 0.000 0.700 138 D CB -0.382 40.450 40.800 0.054 0.000 1.076 138 D HN 0.825 nan 8.370 nan 0.000 0.430 139 R N -0.211 120.343 120.500 0.090 0.000 2.725 139 R HA 0.549 4.900 4.340 0.018 0.000 0.277 139 R C -0.806 175.539 176.300 0.075 0.000 0.987 139 R CA -1.123 55.035 56.100 0.098 0.000 0.901 139 R CB 1.098 31.486 30.300 0.147 0.000 1.207 139 R HN 0.150 nan 8.270 nan 0.000 0.463 140 L N 1.897 123.158 121.223 0.064 0.000 2.319 140 L HA 0.367 4.718 4.340 0.018 0.000 0.280 140 L C -0.892 176.013 176.870 0.058 0.000 1.099 140 L CA 0.036 54.910 54.840 0.057 0.000 0.828 140 L CB 0.503 42.586 42.059 0.039 0.000 1.150 140 L HN 0.591 nan 8.230 nan 0.000 0.442 141 C N 3.538 122.885 119.300 0.078 0.000 2.614 141 C HA 0.542 5.013 4.460 0.018 0.000 0.320 141 C C -0.246 174.763 174.990 0.032 0.000 1.200 141 C CA -1.024 58.038 59.018 0.073 0.000 1.700 141 C CB 1.715 29.551 27.740 0.159 0.000 2.275 141 C HN 0.683 nan 8.230 nan 0.000 0.492 142 E N 1.292 121.478 120.200 -0.023 0.000 2.259 142 E HA 0.363 4.724 4.350 0.018 0.000 0.281 142 E C -0.901 175.610 176.600 -0.148 0.000 1.027 142 E CA -0.013 56.340 56.400 -0.079 0.000 0.838 142 E CB 1.538 31.178 29.700 -0.100 0.000 1.066 142 E HN 0.449 nan 8.360 nan 0.000 0.401 143 V N 5.294 125.076 119.914 -0.221 0.000 2.370 143 V HA 0.430 4.561 4.120 0.018 0.000 0.279 143 V C 0.225 176.113 176.094 -0.344 0.000 1.029 143 V CA -0.522 61.516 62.300 -0.438 0.000 0.870 143 V CB 0.696 32.187 31.823 -0.554 0.000 0.984 143 V HN 0.483 nan 8.190 nan 0.000 0.451 144 I N 4.555 124.911 120.570 -0.356 0.000 2.582 144 I HA 0.555 4.735 4.170 0.018 0.000 0.292 144 I C -0.105 175.909 176.117 -0.172 0.000 1.066 144 I CA -0.615 60.547 61.300 -0.230 0.000 1.053 144 I CB 2.230 40.096 38.000 -0.223 0.000 1.241 144 I HN 0.507 nan 8.210 nan 0.000 0.421 145 R N 4.937 125.397 120.500 -0.068 0.000 2.346 145 R HA 0.692 5.043 4.340 0.018 0.000 0.311 145 R C -1.563 174.838 176.300 0.168 0.000 0.983 145 R CA -0.485 55.636 56.100 0.034 0.000 0.880 145 R CB 1.472 31.788 30.300 0.027 0.000 1.100 145 R HN 0.469 nan 8.270 nan 0.000 0.453 146 V N 5.937 126.013 119.914 0.270 0.000 2.313 146 V HA 0.344 4.475 4.120 0.018 0.000 0.278 146 V C -0.626 175.769 176.094 0.501 0.000 1.017 146 V CA -0.581 61.984 62.300 0.442 0.000 0.823 146 V CB 1.531 33.601 31.823 0.413 0.000 1.010 146 V HN 0.500 nan 8.190 nan 0.000 0.443 147 V N 3.668 123.851 119.914 0.449 0.000 2.656 147 V HA 0.733 4.864 4.120 0.018 0.000 0.307 147 V C 0.408 176.585 176.094 0.139 0.000 1.051 147 V CA -0.903 61.592 62.300 0.325 0.000 0.893 147 V CB 2.006 33.927 31.823 0.164 0.000 0.999 147 V HN 0.883 nan 8.190 nan 0.000 0.426 148 A N 4.035 126.765 122.820 -0.150 0.000 2.450 148 A HA 0.376 4.707 4.320 0.018 0.000 0.255 148 A C 1.270 178.727 177.584 -0.212 0.000 1.096 148 A CA -0.138 51.533 52.037 -0.610 0.000 0.778 148 A CB 0.084 18.772 19.000 -0.519 0.000 1.031 148 A HN 0.912 nan 8.150 nan 0.000 0.494 149 R N 1.081 121.475 120.500 -0.177 0.000 2.127 149 R HA -0.149 4.202 4.340 0.018 0.000 0.238 149 R C 0.867 177.148 176.300 -0.031 0.000 1.134 149 R CA 1.653 57.710 56.100 -0.071 0.000 0.975 149 R CB -0.124 30.148 30.300 -0.048 0.000 0.865 149 R HN 0.947 nan 8.270 nan 0.000 0.447 150 D N -0.457 119.928 120.400 -0.025 0.000 2.363 150 D HA -0.025 4.626 4.640 0.018 0.000 0.226 150 D C 1.109 177.429 176.300 0.033 0.000 1.020 150 D CA 0.886 54.899 54.000 0.021 0.000 0.892 150 D CB -0.203 40.626 40.800 0.048 0.000 0.900 150 D HN 0.279 nan 8.370 nan 0.000 0.531 151 G N 0.359 109.165 108.800 0.009 0.000 2.187 151 G HA2 -0.365 3.606 3.960 0.018 0.000 0.261 151 G HA3 -0.365 3.606 3.960 0.018 0.000 0.261 151 G C 1.033 175.951 174.900 0.030 0.000 1.000 151 G CA 1.269 46.382 45.100 0.021 0.000 0.718 151 G HN 0.637 nan 8.290 nan 0.000 0.519 152 T N -3.311 111.267 114.554 0.041 0.000 3.081 152 T HA 0.443 4.803 4.350 0.018 0.000 0.255 152 T C 1.257 175.933 174.700 -0.039 0.000 1.113 152 T CA 0.902 63.034 62.100 0.052 0.000 1.082 152 T CB 0.503 69.458 68.868 0.145 0.000 0.939 152 T HN 0.508 nan 8.240 nan 0.000 0.506 153 R N -0.437 120.032 120.500 -0.052 0.000 2.943 153 R HA 0.630 4.981 4.340 0.018 0.000 0.246 153 R C -1.021 175.206 176.300 -0.123 0.000 1.201 153 R CA -0.931 55.049 56.100 -0.201 0.000 1.056 153 R CB 0.232 30.442 30.300 -0.150 0.000 1.243 153 R HN 0.107 nan 8.270 nan 0.000 0.498 154 Y N -0.152 119.949 120.300 -0.332 0.000 2.357 154 Y HA 0.277 4.837 4.550 0.016 0.000 0.340 154 Y C 0.951 176.853 175.900 0.004 0.000 1.260 154 Y CA -0.686 57.281 58.100 -0.222 0.000 1.425 154 Y CB 0.608 38.852 38.460 -0.359 0.000 1.326 154 Y HN 0.585 nan 8.280 nan 0.000 0.580 155 S N 0.189 116.038 115.700 0.249 0.000 2.648 155 S HA 0.741 5.221 4.470 0.018 0.000 0.305 155 S C -1.624 173.114 174.600 0.230 0.000 1.094 155 S CA -0.776 57.614 58.200 0.317 0.000 0.983 155 S CB 1.508 64.850 63.200 0.238 0.000 1.101 155 S HN 0.419 nan 8.310 nan 0.000 0.514 156 Y N -0.274 120.210 120.300 0.306 0.000 2.485 156 Y HA 0.673 5.233 4.550 0.017 0.000 0.345 156 Y C -0.314 175.657 175.900 0.118 0.000 0.998 156 Y CA -1.065 57.163 58.100 0.214 0.000 1.059 156 Y CB 1.840 40.403 38.460 0.171 0.000 1.234 156 Y HN 0.626 nan 8.280 nan 0.000 0.461 157 I N 3.564 124.314 120.570 0.299 0.000 2.447 157 I HA 0.469 4.650 4.170 0.018 0.000 0.287 157 I C -1.290 174.839 176.117 0.021 0.000 1.023 157 I CA -0.990 60.316 61.300 0.011 0.000 1.083 157 I CB 1.623 39.545 38.000 -0.129 0.000 1.245 157 I HN 0.169 nan 8.210 nan 0.000 0.434 158 V N 4.495 124.313 119.914 -0.161 0.000 2.513 158 V HA 0.408 4.538 4.120 0.018 0.000 0.299 158 V C -0.815 175.195 176.094 -0.140 0.000 1.035 158 V CA -0.609 61.673 62.300 -0.029 0.000 0.889 158 V CB 2.026 33.781 31.823 -0.113 0.000 0.988 158 V HN 0.633 nan 8.190 nan 0.000 0.440 159 W N 6.091 127.370 121.300 -0.036 0.000 2.318 159 W HA 0.627 5.294 4.660 0.012 0.000 0.315 159 W C -0.288 176.182 176.519 -0.083 0.000 1.033 159 W CA -0.603 56.715 57.345 -0.045 0.000 1.275 159 W CB 1.812 31.260 29.460 -0.021 0.000 1.250 159 W HN 0.628 nan 8.180 nan 0.000 0.421 160 M N 0.964 120.598 119.600 0.057 0.000 2.383 160 M HA 0.393 4.884 4.480 0.018 0.000 0.325 160 M C -0.408 175.873 176.300 -0.031 0.000 1.092 160 M CA -0.735 54.545 55.300 -0.034 0.000 0.961 160 M CB 1.905 34.435 32.600 -0.116 0.000 1.672 160 M HN 0.103 nan 8.290 nan 0.000 0.438 161 D N 2.748 123.112 120.400 -0.061 0.000 2.434 161 D HA 0.017 4.668 4.640 0.018 0.000 0.252 161 D C 1.295 177.582 176.300 -0.021 0.000 1.185 161 D CA 0.550 54.535 54.000 -0.026 0.000 0.886 161 D CB 1.313 42.089 40.800 -0.039 0.000 1.148 161 D HN 0.817 nan 8.370 nan 0.000 0.483 162 T N 0.750 115.304 114.554 -0.001 0.000 2.977 162 T HA -0.150 4.210 4.350 0.018 0.000 0.271 162 T C 1.370 176.067 174.700 -0.005 0.000 1.105 162 T CA 1.089 63.181 62.100 -0.012 0.000 1.116 162 T CB -0.000 68.865 68.868 -0.004 0.000 0.878 162 T HN 0.552 nan 8.240 nan 0.000 0.509 163 E N 1.186 121.397 120.200 0.019 0.000 2.052 163 E HA -0.048 4.313 4.350 0.018 0.000 0.192 163 E C 2.477 179.090 176.600 0.022 0.000 0.958 163 E CA 0.909 57.325 56.400 0.027 0.000 0.835 163 E CB 0.068 29.799 29.700 0.051 0.000 0.811 163 E HN 0.652 nan 8.360 nan 0.000 0.462 164 S N -0.156 115.572 115.700 0.047 0.000 2.461 164 S HA -0.011 4.470 4.470 0.018 0.000 0.228 164 S C 0.833 175.404 174.600 -0.049 0.000 1.005 164 S CA 0.625 58.841 58.200 0.027 0.000 0.942 164 S CB 0.169 63.431 63.200 0.104 0.000 0.776 164 S HN 0.178 nan 8.310 nan 0.000 0.514 165 K N -0.400 119.958 120.400 -0.070 0.000 3.553 165 K HA -0.098 4.233 4.320 0.018 0.000 0.303 165 K C -0.247 176.247 176.600 -0.177 0.000 1.327 165 K CA 0.690 56.908 56.287 -0.115 0.000 0.983 165 K CB -2.549 29.885 32.500 -0.110 0.000 1.275 165 K HN 0.517 nan 8.250 nan 0.000 0.453 166 L N 2.897 123.989 121.223 -0.217 0.000 2.436 166 L HA 0.239 4.590 4.340 0.018 0.000 0.265 166 L C -1.583 175.122 176.870 -0.275 0.000 1.168 166 L CA -1.769 52.878 54.840 -0.321 0.000 0.815 166 L CB 0.186 41.973 42.059 -0.454 0.000 1.109 166 L HN -0.146 nan 8.230 nan 0.000 0.462 167 P HA 0.077 nan 4.420 nan 0.000 0.276 167 P C -0.177 177.089 177.300 -0.057 0.000 1.243 167 P CA -0.240 62.777 63.100 -0.139 0.000 0.768 167 P CB 1.278 32.856 31.700 -0.205 0.000 0.856 168 M N 2.094 121.677 119.600 -0.029 0.000 2.567 168 M HA 0.169 4.660 4.480 0.018 0.000 0.261 168 M C 1.041 177.324 176.300 -0.029 0.000 1.180 168 M CA 0.781 56.024 55.300 -0.094 0.000 1.143 168 M CB -0.115 32.416 32.600 -0.115 0.000 1.319 168 M HN 0.425 nan 8.290 nan 0.000 0.490 169 R N 0.092 120.672 120.500 0.132 0.000 2.604 169 R HA 0.617 4.967 4.340 0.018 0.000 0.270 169 R C -2.102 174.456 176.300 0.429 0.000 1.052 169 R CA -0.295 55.873 56.100 0.113 0.000 0.902 169 R CB 2.473 32.542 30.300 -0.386 0.000 1.233 169 R HN -0.082 nan 8.270 nan 0.000 0.455 170 V N 3.095 123.271 119.914 0.437 0.000 2.655 170 V HA 0.327 4.457 4.120 0.018 0.000 0.301 170 V C -1.441 174.918 176.094 0.442 0.000 1.082 170 V CA -0.876 61.693 62.300 0.448 0.000 0.899 170 V CB 2.095 34.036 31.823 0.196 0.000 1.014 170 V HN 0.761 nan 8.190 nan 0.000 0.429 171 D N 3.294 124.013 120.400 0.532 0.000 2.278 171 D HA 0.604 5.255 4.640 0.018 0.000 0.245 171 D C -0.689 175.794 176.300 0.304 0.000 1.052 171 D CA -0.283 53.944 54.000 0.379 0.000 0.834 171 D CB 2.319 43.362 40.800 0.405 0.000 1.194 171 D HN 0.400 nan 8.370 nan 0.000 0.481 172 L N 3.355 124.658 121.223 0.134 0.000 2.264 172 L HA 0.490 4.840 4.340 0.018 0.000 0.289 172 L C -1.474 175.334 176.870 -0.103 0.000 1.044 172 L CA -0.184 54.584 54.840 -0.119 0.000 0.807 172 L CB 0.441 42.406 42.059 -0.157 0.000 1.192 172 L HN 0.309 nan 8.230 nan 0.000 0.425 173 L N 3.354 124.519 121.223 -0.096 0.000 2.333 173 L HA 0.523 4.874 4.340 0.018 0.000 0.269 173 L C -0.457 176.353 176.870 -0.100 0.000 1.010 173 L CA -1.057 53.744 54.840 -0.064 0.000 0.818 173 L CB 1.895 43.976 42.059 0.037 0.000 1.306 173 L HN 0.541 nan 8.230 nan 0.000 0.430 174 D N 0.263 120.605 120.400 -0.096 0.000 2.358 174 D HA 0.143 4.794 4.640 0.018 0.000 0.244 174 D C 1.120 177.482 176.300 0.103 0.000 1.163 174 D CA -0.111 53.891 54.000 0.002 0.000 0.945 174 D CB 1.033 41.822 40.800 -0.018 0.000 1.152 174 D HN 0.360 nan 8.370 nan 0.000 0.451 175 R N 0.376 120.969 120.500 0.156 0.000 2.170 175 R HA -0.104 4.246 4.340 0.018 0.000 0.242 175 R C 0.094 176.432 176.300 0.062 0.000 1.145 175 R CA 1.166 57.324 56.100 0.097 0.000 0.984 175 R CB -0.056 30.285 30.300 0.068 0.000 0.869 175 R HN 0.463 nan 8.270 nan 0.000 0.455 176 D N -1.037 119.394 120.400 0.052 0.000 2.525 176 D HA 0.154 4.805 4.640 0.018 0.000 0.229 176 D C 0.793 177.113 176.300 0.033 0.000 1.202 176 D CA 0.402 54.423 54.000 0.036 0.000 0.828 176 D CB 0.990 41.806 40.800 0.027 0.000 1.008 176 D HN 0.381 nan 8.370 nan 0.000 0.493 177 G N 1.385 110.208 108.800 0.038 0.000 2.179 177 G HA2 -0.285 3.686 3.960 0.018 0.000 0.260 177 G HA3 -0.285 3.686 3.960 0.018 0.000 0.260 177 G C 0.125 175.041 174.900 0.026 0.000 0.977 177 G CA -0.258 44.864 45.100 0.037 0.000 0.641 177 G HN 0.412 nan 8.290 nan 0.000 0.533 178 E N 1.444 121.650 120.200 0.010 0.000 2.299 178 E HA 0.369 4.729 4.350 0.018 0.000 0.272 178 E C -0.045 176.539 176.600 -0.026 0.000 1.043 178 E CA 0.039 56.437 56.400 -0.005 0.000 0.895 178 E CB 0.601 30.293 29.700 -0.013 0.000 1.011 178 E HN 0.131 nan 8.360 nan 0.000 0.432 179 T N 4.057 118.607 114.554 -0.006 0.000 2.799 179 T HA 0.078 4.439 4.350 0.018 0.000 0.296 179 T C 1.220 175.896 174.700 -0.040 0.000 0.947 179 T CA -0.003 62.094 62.100 -0.006 0.000 1.141 179 T CB 0.272 69.157 68.868 0.029 0.000 0.891 179 T HN 0.383 nan 8.240 nan 0.000 0.533 180 L N 2.201 123.371 121.223 -0.088 0.000 2.298 180 L HA 0.384 4.735 4.340 0.018 0.000 0.209 180 L C 1.075 177.922 176.870 -0.038 0.000 1.084 180 L CA 0.447 55.219 54.840 -0.114 0.000 0.816 180 L CB 0.245 42.136 42.059 -0.279 0.000 0.967 180 L HN 0.611 nan 8.230 nan 0.000 0.460 181 E N -0.241 119.960 120.200 0.002 0.000 2.380 181 E HA 0.295 4.656 4.350 0.018 0.000 0.281 181 E C -1.611 175.059 176.600 0.116 0.000 0.999 181 E CA -0.524 55.917 56.400 0.067 0.000 0.800 181 E CB 1.570 31.323 29.700 0.088 0.000 1.228 181 E HN 0.001 nan 8.360 nan 0.000 0.436 182 Q N 2.525 122.405 119.800 0.133 0.000 2.347 182 Q HA 0.418 4.769 4.340 0.018 0.000 0.271 182 Q C -1.520 174.606 176.000 0.210 0.000 1.064 182 Q CA -0.844 55.049 55.803 0.151 0.000 0.800 182 Q CB 2.512 31.288 28.738 0.064 0.000 1.304 182 Q HN 0.486 nan 8.270 nan 0.000 0.438 183 F N 2.634 122.625 119.950 0.068 0.000 2.426 183 F HA 0.540 5.077 4.527 0.016 0.000 0.348 183 F C -0.993 174.807 175.800 -0.000 0.000 1.124 183 F CA -0.442 57.590 58.000 0.052 0.000 1.008 183 F CB 0.884 39.863 39.000 -0.035 0.000 1.139 183 F HN 0.378 nan 8.300 nan 0.000 0.452 184 R N 5.646 125.836 120.500 -0.516 0.000 2.502 184 R HA 0.469 4.820 4.340 0.018 0.000 0.298 184 R C -1.482 174.547 176.300 -0.452 0.000 1.018 184 R CA -1.043 54.797 56.100 -0.433 0.000 0.899 184 R CB 2.166 32.330 30.300 -0.227 0.000 1.181 184 R HN 0.466 nan 8.270 nan 0.000 0.444 185 V N 5.019 124.663 119.914 -0.449 0.000 2.637 185 V HA 0.033 4.163 4.120 0.018 0.000 0.296 185 V C 1.153 177.199 176.094 -0.079 0.000 1.046 185 V CA 0.281 62.448 62.300 -0.223 0.000 1.066 185 V CB 0.926 32.621 31.823 -0.213 0.000 0.968 185 V HN 0.734 nan 8.190 nan 0.000 0.483 186 I N 2.983 123.560 120.570 0.012 0.000 3.616 186 I HA 0.397 4.578 4.170 0.018 0.000 0.296 186 I C 0.826 177.002 176.117 0.098 0.000 1.226 186 I CA 0.746 62.064 61.300 0.030 0.000 1.394 186 I CB -0.099 37.906 38.000 0.009 0.000 1.171 186 I HN 0.671 nan 8.210 nan 0.000 0.442 187 A N 1.267 124.186 122.820 0.164 0.000 2.574 187 A HA 0.725 5.056 4.320 0.018 0.000 0.297 187 A C -1.345 176.458 177.584 0.365 0.000 1.062 187 A CA -0.390 51.776 52.037 0.215 0.000 0.686 187 A CB 1.598 20.663 19.000 0.109 0.000 1.285 187 A HN 0.196 nan 8.150 nan 0.000 0.403 188 F N 0.392 120.382 119.950 0.066 0.000 2.741 188 F HA 0.765 5.303 4.527 0.019 0.000 0.311 188 F C -1.214 174.636 175.800 0.084 0.000 1.149 188 F CA -0.843 57.217 58.000 0.100 0.000 0.930 188 F CB 1.489 40.558 39.000 0.115 0.000 1.312 188 F HN 0.732 nan 8.300 nan 0.000 0.450 189 N N 0.940 119.674 118.700 0.057 0.000 2.277 189 N HA 0.603 5.354 4.740 0.018 0.000 0.286 189 N C -2.346 173.242 175.510 0.130 0.000 1.140 189 N CA -0.801 52.196 53.050 -0.088 0.000 0.799 189 N CB 2.758 41.220 38.487 -0.042 0.000 1.596 189 N HN 0.570 nan 8.380 nan 0.000 0.473 190 V N 1.430 121.387 119.914 0.072 0.000 2.409 190 V HA 0.403 4.534 4.120 0.018 0.000 0.291 190 V C -0.890 175.261 176.094 0.094 0.000 1.020 190 V CA -0.690 61.711 62.300 0.167 0.000 0.848 190 V CB 1.062 32.974 31.823 0.149 0.000 0.990 190 V HN 0.676 nan 8.190 nan 0.000 0.430 191 N N 2.820 121.585 118.700 0.109 0.000 2.491 191 N HA 0.265 5.016 4.740 0.018 0.000 0.274 191 N C 0.819 176.365 175.510 0.060 0.000 1.023 191 N CA -0.614 52.472 53.050 0.059 0.000 0.902 191 N CB 1.827 40.336 38.487 0.037 0.000 1.267 191 N HN 0.765 nan 8.380 nan 0.000 0.503 192 Q N -0.179 119.650 119.800 0.047 0.000 2.439 192 Q HA -0.121 4.230 4.340 0.018 0.000 0.211 192 Q C -0.866 175.151 176.000 0.027 0.000 0.978 192 Q CA 0.979 56.808 55.803 0.043 0.000 0.897 192 Q CB -0.551 28.206 28.738 0.032 0.000 0.956 192 Q HN 0.570 nan 8.270 nan 0.000 0.483 193 D N 0.486 120.897 120.400 0.019 0.000 2.177 193 D HA 0.443 5.094 4.640 0.018 0.000 0.247 193 D C -0.898 175.400 176.300 -0.003 0.000 1.063 193 D CA -0.707 53.296 54.000 0.005 0.000 0.867 193 D CB 1.013 41.813 40.800 0.001 0.000 1.168 193 D HN 0.035 nan 8.370 nan 0.000 0.445 194 I N 1.888 122.449 120.570 -0.014 0.000 2.556 194 I HA 0.052 4.233 4.170 0.018 0.000 0.284 194 I C 1.097 177.193 176.117 -0.035 0.000 1.114 194 I CA -0.008 61.272 61.300 -0.032 0.000 1.418 194 I CB 1.059 39.034 38.000 -0.041 0.000 1.394 194 I HN 0.485 nan 8.210 nan 0.000 0.552 195 S N 3.738 119.411 115.700 -0.046 0.000 2.580 195 S HA -0.032 4.449 4.470 0.018 0.000 0.261 195 S C 1.479 176.052 174.600 -0.045 0.000 1.366 195 S CA 0.233 58.407 58.200 -0.044 0.000 0.996 195 S CB 0.605 63.772 63.200 -0.056 0.000 0.902 195 S HN 0.788 nan 8.310 nan 0.000 0.566 196 S N 1.545 117.222 115.700 -0.040 0.000 2.388 196 S HA -0.075 4.406 4.470 0.018 0.000 0.223 196 S C 2.138 176.711 174.600 -0.046 0.000 1.034 196 S CA 1.056 59.233 58.200 -0.038 0.000 0.963 196 S CB -1.161 62.021 63.200 -0.031 0.000 0.827 196 S HN 1.017 nan 8.310 nan 0.000 0.481 197 S N 1.694 117.364 115.700 -0.050 0.000 2.419 197 S HA 0.017 4.497 4.470 0.018 0.000 0.233 197 S C 1.939 176.497 174.600 -0.070 0.000 1.016 197 S CA 0.998 59.163 58.200 -0.059 0.000 0.974 197 S CB -0.659 62.505 63.200 -0.060 0.000 0.786 197 S HN 0.428 nan 8.310 nan 0.000 0.492 198 M N 0.843 120.397 119.600 -0.076 0.000 2.419 198 M HA 0.095 4.586 4.480 0.018 0.000 0.264 198 M C 2.297 178.550 176.300 -0.077 0.000 1.082 198 M CA 0.939 56.184 55.300 -0.092 0.000 1.119 198 M CB -0.952 31.580 32.600 -0.114 0.000 1.398 198 M HN 0.518 nan 8.290 nan 0.000 0.453 199 Q N -0.715 119.048 119.800 -0.062 0.000 2.172 199 Q HA -0.081 4.270 4.340 0.018 0.000 0.200 199 Q C 1.837 177.809 176.000 -0.047 0.000 0.964 199 Q CA 1.441 57.214 55.803 -0.050 0.000 0.855 199 Q CB 0.131 28.845 28.738 -0.041 0.000 0.918 199 Q HN 0.442 nan 8.270 nan 0.000 0.444 200 T N 1.339 115.863 114.554 -0.050 0.000 2.737 200 T HA -0.127 4.233 4.350 0.018 0.000 0.265 200 T C 1.663 176.333 174.700 -0.051 0.000 1.038 200 T CA 0.888 62.959 62.100 -0.049 0.000 1.144 200 T CB -0.203 68.632 68.868 -0.055 0.000 0.866 200 T HN 0.164 nan 8.240 nan 0.000 0.434 201 L N 1.677 122.863 121.223 -0.062 0.000 2.191 201 L HA 0.117 4.468 4.340 0.018 0.000 0.212 201 L C 2.454 179.297 176.870 -0.045 0.000 1.103 201 L CA 1.609 56.414 54.840 -0.059 0.000 0.769 201 L CB -0.988 41.028 42.059 -0.072 0.000 0.908 201 L HN 0.200 nan 8.230 nan 0.000 0.438 202 A N -0.554 122.237 122.820 -0.048 0.000 1.972 202 A HA -0.187 4.143 4.320 0.018 0.000 0.219 202 A C 2.196 179.764 177.584 -0.028 0.000 1.169 202 A CA 1.895 53.908 52.037 -0.041 0.000 0.635 202 A CB -0.377 18.597 19.000 -0.044 0.000 0.810 202 A HN 0.571 nan 8.150 nan 0.000 0.446 203 K N -0.609 119.775 120.400 -0.026 0.000 2.353 203 K HA 0.412 4.743 4.320 0.018 0.000 0.195 203 K C 0.602 177.195 176.600 -0.012 0.000 1.031 203 K CA 0.302 56.578 56.287 -0.018 0.000 1.079 203 K CB 0.369 32.858 32.500 -0.019 0.000 0.857 203 K HN 0.383 nan 8.250 nan 0.000 0.535 204 A N 2.015 124.827 122.820 -0.014 0.000 2.483 204 A HA 0.102 4.433 4.320 0.018 0.000 0.238 204 A C -0.364 177.230 177.584 0.016 0.000 1.070 204 A CA -0.230 51.806 52.037 -0.003 0.000 0.770 204 A CB 0.111 19.104 19.000 -0.011 0.000 1.008 204 A HN 0.200 nan 8.150 nan 0.000 0.497 205 N N 2.060 120.777 118.700 0.028 0.000 2.462 205 N HA 0.324 5.074 4.740 0.018 0.000 0.242 205 N C -0.555 174.998 175.510 0.072 0.000 1.010 205 N CA -0.007 53.066 53.050 0.039 0.000 0.939 205 N CB 0.948 39.454 38.487 0.032 0.000 1.127 205 N HN 0.549 nan 8.380 nan 0.000 0.509 206 L N 3.008 124.275 121.223 0.072 0.000 2.436 206 L HA 0.349 4.700 4.340 0.018 0.000 0.265 206 L C -1.331 175.574 176.870 0.059 0.000 1.168 206 L CA -1.472 53.427 54.840 0.099 0.000 0.815 206 L CB 0.021 42.116 42.059 0.059 0.000 1.109 206 L HN 0.229 nan 8.230 nan 0.000 0.462 207 P HA 0.144 nan 4.420 nan 0.000 0.271 207 P C -2.610 174.697 177.300 0.011 0.000 1.233 207 P CA -1.124 61.975 63.100 -0.000 0.000 0.789 207 P CB -0.516 31.128 31.700 -0.095 0.000 0.951 208 P HA 0.040 nan 4.420 nan 0.000 0.264 208 P C 0.003 177.339 177.300 0.061 0.000 1.179 208 P CA 0.538 63.664 63.100 0.042 0.000 0.763 208 P CB 0.200 31.927 31.700 0.043 0.000 0.806 209 L N 2.528 123.781 121.223 0.049 0.000 2.436 209 L HA 0.303 4.653 4.340 0.018 0.000 0.265 209 L C 0.599 177.507 176.870 0.063 0.000 1.168 209 L CA -0.185 54.691 54.840 0.060 0.000 0.815 209 L CB 0.155 42.235 42.059 0.035 0.000 1.109 209 L HN 0.311 nan 8.230 nan 0.000 0.462 219 K N 2.349 122.564 120.400 -0.307 0.000 2.504 219 K HA 0.270 4.601 4.320 0.018 0.000 0.278 219 K C -1.008 175.406 176.600 -0.309 0.000 1.025 219 K CA 0.890 57.026 56.287 -0.253 0.000 1.093 219 K CB 0.098 32.508 32.500 -0.149 0.000 0.873 219 K HN 0.440 nan 8.250 nan 0.000 0.483 220 F N 2.044 121.840 119.950 -0.257 0.000 2.594 220 F HA 0.167 4.704 4.527 0.018 0.000 0.335 220 F C 1.658 177.244 175.800 -0.356 0.000 1.058 220 F CA -0.793 56.998 58.000 -0.348 0.000 0.981 220 F CB 1.857 40.480 39.000 -0.627 0.000 1.289 220 F HN 0.764 nan 8.300 nan 0.000 0.490 221 S N 2.164 117.835 115.700 -0.047 0.000 2.329 221 S HA -0.070 4.410 4.470 0.018 0.000 0.215 221 S C 0.345 174.877 174.600 -0.112 0.000 1.031 221 S CA 0.468 58.657 58.200 -0.019 0.000 0.985 221 S CB -0.294 63.020 63.200 0.189 0.000 0.917 221 S HN 0.484 nan 8.310 nan 0.000 0.441 222 W N 0.991 122.235 121.300 -0.093 0.000 2.141 222 W HA 0.628 5.299 4.660 0.017 0.000 0.354 222 W C -0.317 176.129 176.519 -0.121 0.000 1.297 222 W CA -0.397 56.809 57.345 -0.231 0.000 1.380 222 W CB -0.487 28.558 29.460 -0.693 0.000 1.168 222 W HN 0.150 nan 8.180 nan 0.000 0.639 223 T N 1.872 116.515 114.554 0.148 0.000 2.993 223 T HA 0.378 4.739 4.350 0.018 0.000 0.312 223 T C -2.796 172.025 174.700 0.201 0.000 1.115 223 T CA -1.547 60.626 62.100 0.122 0.000 1.027 223 T CB 1.764 70.655 68.868 0.039 0.000 1.116 223 T HN 0.047 nan 8.240 nan 0.000 0.464 224 P HA 0.295 nan 4.420 nan 0.000 0.280 224 P C 0.547 177.907 177.300 0.101 0.000 1.300 224 P CA -0.162 63.028 63.100 0.150 0.000 0.785 224 P CB 0.681 32.441 31.700 0.100 0.000 0.874 225 T N 1.168 115.792 114.554 0.117 0.000 3.007 225 T HA -0.063 4.297 4.350 0.018 0.000 0.270 225 T C -0.038 174.763 174.700 0.169 0.000 1.107 225 T CA 1.003 63.175 62.100 0.120 0.000 1.118 225 T CB -0.206 68.733 68.868 0.117 0.000 0.889 225 T HN 0.437 nan 8.240 nan 0.000 0.506 226 W N 1.190 122.473 121.300 -0.028 0.000 2.715 226 W HA 0.603 5.273 4.660 0.016 0.000 0.331 226 W C -2.129 174.343 176.519 -0.078 0.000 1.031 226 W CA -1.027 56.291 57.345 -0.045 0.000 1.237 226 W CB 0.935 30.363 29.460 -0.053 0.000 1.378 226 W HN -0.142 nan 8.180 nan 0.000 0.454 227 L N 7.691 128.379 121.223 -0.890 0.000 2.408 227 L HA 0.513 4.863 4.340 0.018 0.000 0.268 227 L C -2.047 174.142 176.870 -1.136 0.000 0.986 227 L CA -2.210 52.089 54.840 -0.902 0.000 0.820 227 L CB 2.381 44.188 42.059 -0.420 0.000 1.303 227 L HN 0.245 nan 8.230 nan 0.000 0.411 228 P HA -0.006 nan 4.420 nan 0.000 0.267 228 P C -0.823 176.375 177.300 -0.170 0.000 1.200 228 P CA -0.329 62.479 63.100 -0.487 0.000 0.772 228 P CB 0.414 32.080 31.700 -0.056 0.000 0.855 229 Q N 1.651 121.349 119.800 -0.169 0.000 2.262 229 Q HA 0.254 4.605 4.340 0.018 0.000 0.298 229 Q C 1.381 177.141 176.000 -0.400 0.000 1.083 229 Q CA 2.236 57.920 55.803 -0.199 0.000 0.962 229 Q CB -0.811 27.863 28.738 -0.107 0.000 1.104 229 Q HN 0.757 nan 8.270 nan 0.000 0.376 230 G N 2.590 111.039 108.800 -0.584 0.000 2.238 230 G HA2 -0.259 3.712 3.960 0.018 0.000 0.217 230 G HA3 -0.259 3.712 3.960 0.018 0.000 0.217 230 G C -0.174 174.409 174.900 -0.529 0.000 0.996 230 G CA -0.385 44.039 45.100 -1.127 0.000 0.632 230 G HN 0.512 nan 8.290 nan 0.000 0.503 231 F N 2.283 122.106 119.950 -0.212 0.000 2.429 231 F HA 0.609 5.146 4.527 0.016 0.000 0.348 231 F C 0.869 176.672 175.800 0.006 0.000 1.109 231 F CA 0.494 58.474 58.000 -0.034 0.000 1.232 231 F CB 1.668 40.670 39.000 0.004 0.000 1.157 231 F HN 0.045 nan 8.300 nan 0.000 0.564 232 S N 1.538 117.405 115.700 0.277 0.000 2.546 232 S HA 0.229 4.710 4.470 0.018 0.000 0.274 232 S C -0.907 173.782 174.600 0.149 0.000 1.121 232 S CA -1.003 57.312 58.200 0.191 0.000 0.887 232 S CB 1.851 65.088 63.200 0.061 0.000 1.094 232 S HN 0.618 nan 8.310 nan 0.000 0.474 233 E N 0.728 120.913 120.200 -0.025 0.000 2.383 233 E HA 0.282 4.643 4.350 0.018 0.000 0.264 233 E C 0.444 176.922 176.600 -0.203 0.000 1.050 233 E CA -0.211 55.954 56.400 -0.391 0.000 0.896 233 E CB 0.592 30.033 29.700 -0.430 0.000 0.982 233 E HN 0.505 nan 8.360 nan 0.000 0.424 234 V N -0.238 119.543 119.914 -0.221 0.000 3.485 234 V HA 0.364 4.494 4.120 0.018 0.000 0.280 234 V C 0.265 176.286 176.094 -0.121 0.000 1.495 234 V CA 0.143 62.370 62.300 -0.122 0.000 1.018 234 V CB 0.658 32.438 31.823 -0.070 0.000 0.818 234 V HN 0.420 nan 8.190 nan 0.000 0.436 235 S N -1.393 114.210 115.700 -0.161 0.000 2.643 235 S HA 0.716 5.196 4.470 0.018 0.000 0.266 235 S C -1.239 173.286 174.600 -0.126 0.000 1.130 235 S CA 0.355 58.481 58.200 -0.123 0.000 0.817 235 S CB 1.785 64.937 63.200 -0.080 0.000 1.107 235 S HN 0.529 nan 8.310 nan 0.000 0.471 236 S N 0.097 115.743 115.700 -0.089 0.000 2.596 236 S HA 0.960 5.441 4.470 0.018 0.000 0.270 236 S C -1.347 173.242 174.600 -0.018 0.000 1.155 236 S CA 0.208 58.384 58.200 -0.040 0.000 0.827 236 S CB 1.571 64.672 63.200 -0.166 0.000 1.130 236 S HN 1.658 nan 8.310 nan 0.000 0.467 237 S N 1.416 117.177 115.700 0.101 0.000 2.655 237 S HA 0.736 5.217 4.470 0.018 0.000 0.273 237 S C -1.600 173.146 174.600 0.244 0.000 1.177 237 S CA -0.986 57.264 58.200 0.083 0.000 0.918 237 S CB 1.276 64.510 63.200 0.056 0.000 1.217 237 S HN 0.838 nan 8.310 nan 0.000 0.492 238 R N 0.228 120.823 120.500 0.160 0.000 2.664 238 R HA 0.688 5.039 4.340 0.018 0.000 0.260 238 R C -1.578 174.787 176.300 0.108 0.000 1.062 238 R CA -0.378 55.839 56.100 0.194 0.000 0.902 238 R CB 1.944 32.367 30.300 0.206 0.000 1.258 238 R HN 1.030 nan 8.270 nan 0.000 0.465 250 E N 2.506 122.731 120.200 0.042 0.000 2.070 250 E HA 0.401 4.762 4.350 0.018 0.000 0.282 250 E C -0.777 175.811 176.600 -0.021 0.000 1.104 250 E CA -0.250 56.052 56.400 -0.163 0.000 0.876 250 E CB 1.305 30.754 29.700 -0.418 0.000 1.055 250 E HN 0.505 nan 8.360 nan 0.000 0.401 251 S N 4.139 119.948 115.700 0.181 0.000 2.500 251 S HA 0.525 5.006 4.470 0.018 0.000 0.301 251 S C -0.742 174.068 174.600 0.350 0.000 1.092 251 S CA -0.821 57.532 58.200 0.255 0.000 1.030 251 S CB 0.883 64.194 63.200 0.185 0.000 1.031 251 S HN 0.423 nan 8.310 nan 0.000 0.483 252 R N 2.196 122.876 120.500 0.300 0.000 2.621 252 R HA 0.544 4.894 4.340 0.018 0.000 0.292 252 R C -1.625 174.673 176.300 -0.004 0.000 0.969 252 R CA -0.895 55.284 56.100 0.132 0.000 0.887 252 R CB 1.785 32.159 30.300 0.123 0.000 1.180 252 R HN 0.521 nan 8.270 nan 0.000 0.450 253 L N 2.976 124.089 121.223 -0.184 0.000 2.317 253 L HA 0.488 4.839 4.340 0.018 0.000 0.281 253 L C -1.471 175.133 176.870 -0.442 0.000 1.024 253 L CA -0.374 54.354 54.840 -0.187 0.000 0.810 253 L CB 0.900 42.908 42.059 -0.085 0.000 1.240 253 L HN 0.475 nan 8.230 nan 0.000 0.427 254 Y N 2.327 122.421 120.300 -0.342 0.000 2.562 254 Y HA 0.760 5.321 4.550 0.018 0.000 0.343 254 Y C 0.036 175.878 175.900 -0.097 0.000 1.025 254 Y CA -0.491 57.399 58.100 -0.350 0.000 1.082 254 Y CB 2.379 40.311 38.460 -0.881 0.000 1.264 254 Y HN 0.608 nan 8.280 nan 0.000 0.478 255 S N 0.473 116.370 115.700 0.330 0.000 2.542 255 S HA 0.249 4.730 4.470 0.018 0.000 0.276 255 S C -1.271 173.373 174.600 0.074 0.000 1.148 255 S CA -0.777 57.594 58.200 0.285 0.000 0.886 255 S CB 0.916 64.199 63.200 0.138 0.000 1.109 255 S HN 0.791 nan 8.310 nan 0.000 0.458 256 D N 1.837 122.092 120.400 -0.242 0.000 2.440 256 D HA 0.310 4.960 4.640 0.018 0.000 0.216 256 D C 1.282 177.579 176.300 -0.005 0.000 1.150 256 D CA 0.583 54.386 54.000 -0.329 0.000 0.832 256 D CB 0.064 40.370 40.800 -0.823 0.000 0.992 256 D HN 1.322 nan 8.370 nan 0.000 0.502 257 G N 0.198 108.984 108.800 -0.024 0.000 2.213 257 G HA2 -0.278 3.693 3.960 0.018 0.000 0.236 257 G HA3 -0.278 3.693 3.960 0.018 0.000 0.236 257 G C 0.426 175.226 174.900 -0.166 0.000 0.991 257 G CA 0.421 45.484 45.100 -0.061 0.000 0.629 257 G HN 0.428 nan 8.290 nan 0.000 0.517 258 L N -1.582 119.536 121.223 -0.176 0.000 2.658 258 L HA 0.729 5.080 4.340 0.018 0.000 0.222 258 L C -0.095 176.592 176.870 -0.305 0.000 1.033 258 L CA 0.327 54.943 54.840 -0.373 0.000 0.949 258 L CB 0.296 41.970 42.059 -0.641 0.000 1.698 258 L HN 0.045 nan 8.230 nan 0.000 0.498 259 F N 0.469 120.548 119.950 0.214 0.000 2.507 259 F HA 0.704 5.241 4.527 0.016 0.000 0.327 259 F C 0.373 176.430 175.800 0.427 0.000 1.068 259 F CA -0.425 57.785 58.000 0.350 0.000 0.965 259 F CB 1.820 41.091 39.000 0.452 0.000 1.192 259 F HN 0.051 nan 8.300 nan 0.000 0.476 260 S N 1.743 117.826 115.700 0.638 0.000 2.569 260 S HA 0.914 5.395 4.470 0.018 0.000 0.280 260 S C -1.277 173.627 174.600 0.506 0.000 1.111 260 S CA -0.738 57.764 58.200 0.505 0.000 0.887 260 S CB 2.236 65.611 63.200 0.291 0.000 1.095 260 S HN 0.698 nan 8.310 nan 0.000 0.476 261 F N -1.112 119.002 119.950 0.273 0.000 2.678 261 F HA 0.829 5.367 4.527 0.018 0.000 0.308 261 F C -0.862 175.051 175.800 0.189 0.000 1.118 261 F CA -0.795 57.303 58.000 0.163 0.000 0.959 261 F CB 1.114 40.138 39.000 0.039 0.000 1.305 261 F HN 0.801 nan 8.300 nan 0.000 0.443 262 S N 1.566 117.469 115.700 0.338 0.000 2.501 262 S HA 0.740 5.221 4.470 0.018 0.000 0.301 262 S C -1.414 173.396 174.600 0.351 0.000 1.096 262 S CA -0.704 57.648 58.200 0.254 0.000 1.063 262 S CB 1.673 64.975 63.200 0.170 0.000 1.042 262 S HN 1.420 nan 8.310 nan 0.000 0.494 263 V N 3.881 124.008 119.914 0.355 0.000 2.293 263 V HA 0.428 4.559 4.120 0.018 0.000 0.275 263 V C -0.982 175.194 176.094 0.136 0.000 1.021 263 V CA -0.721 61.738 62.300 0.265 0.000 0.815 263 V CB 0.425 32.459 31.823 0.353 0.000 1.025 263 V HN 0.964 nan 8.190 nan 0.000 0.448 264 N N 4.742 123.459 118.700 0.028 0.000 2.455 264 N HA 0.448 5.199 4.740 0.018 0.000 0.280 264 N C -1.022 174.375 175.510 -0.190 0.000 1.055 264 N CA -0.113 52.920 53.050 -0.029 0.000 0.961 264 N CB 2.350 40.845 38.487 0.013 0.000 1.121 264 N HN 0.479 nan 8.380 nan 0.000 0.476 265 V N 2.870 122.631 119.914 -0.256 0.000 2.577 265 V HA 0.448 4.579 4.120 0.018 0.000 0.303 265 V C -1.373 174.642 176.094 -0.132 0.000 1.042 265 V CA -0.703 61.392 62.300 -0.342 0.000 0.872 265 V CB 1.523 32.811 31.823 -0.893 0.000 0.998 265 V HN 0.918 nan 8.190 nan 0.000 0.423 266 N N 4.422 123.082 118.700 -0.066 0.000 2.242 266 N HA 0.570 5.320 4.740 0.018 0.000 0.292 266 N C -1.057 174.449 175.510 -0.007 0.000 1.125 266 N CA -0.938 52.106 53.050 -0.010 0.000 0.783 266 N CB 1.771 40.255 38.487 -0.005 0.000 1.558 266 N HN 0.437 nan 8.380 nan 0.000 0.472 267 R N 0.821 121.324 120.500 0.004 0.000 2.790 267 R HA 0.723 5.074 4.340 0.018 0.000 0.274 267 R C -1.131 175.155 176.300 -0.023 0.000 1.334 267 R CA -0.482 55.603 56.100 -0.025 0.000 1.543 267 R CB 0.575 30.853 30.300 -0.037 0.000 1.154 267 R HN 0.743 nan 8.270 nan 0.000 0.601 268 A N 0.267 123.072 122.820 -0.025 0.000 2.594 268 A HA 0.756 5.086 4.320 0.018 0.000 0.291 268 A C -0.629 176.939 177.584 -0.026 0.000 1.105 268 A CA -0.596 51.429 52.037 -0.020 0.000 0.694 268 A CB 2.322 21.316 19.000 -0.009 0.000 1.291 268 A HN 0.238 nan 8.150 nan 0.000 0.410 269 T N 2.230 116.770 114.554 -0.023 0.000 3.446 269 T HA 0.342 4.703 4.350 0.018 0.000 0.274 269 T C -2.275 172.413 174.700 -0.019 0.000 0.834 269 T CA -0.197 61.889 62.100 -0.024 0.000 1.479 269 T CB 0.823 69.672 68.868 -0.032 0.000 0.880 269 T HN 0.496 nan 8.240 nan 0.000 0.567 270 P HA 0.144 nan 4.420 nan 0.000 0.207 270 P C 1.212 178.505 177.300 -0.013 0.000 1.212 270 P CA 0.408 63.501 63.100 -0.012 0.000 0.914 270 P CB 0.325 32.020 31.700 -0.008 0.000 0.750 271 S N -1.456 114.237 115.700 -0.012 0.000 2.559 271 S HA 0.076 4.557 4.470 0.018 0.000 0.226 271 S C 0.628 175.220 174.600 -0.014 0.000 1.000 271 S CA -0.254 57.939 58.200 -0.012 0.000 0.948 271 S CB -0.379 62.816 63.200 -0.009 0.000 0.870 271 S HN 0.181 nan 8.310 nan 0.000 0.497 272 S N 3.624 119.314 115.700 -0.016 0.000 3.897 272 S HA -0.015 4.466 4.470 0.018 0.000 0.466 272 S C 0.298 174.886 174.600 -0.022 0.000 1.095 272 S CA 0.544 58.732 58.200 -0.019 0.000 1.179 272 S CB -0.587 62.599 63.200 -0.023 0.000 0.777 272 S HN 0.563 nan 8.310 nan 0.000 0.521 273 T N 2.161 116.703 114.554 -0.020 0.000 2.838 273 T HA 0.450 4.811 4.350 0.018 0.000 0.292 273 T C -1.149 173.538 174.700 -0.023 0.000 1.113 273 T CA -1.077 61.010 62.100 -0.021 0.000 1.008 273 T CB 0.786 69.643 68.868 -0.018 0.000 1.259 273 T HN 0.372 nan 8.240 nan 0.000 0.520 274 D N 1.988 122.374 120.400 -0.024 0.000 2.358 274 D HA 0.351 5.002 4.640 0.018 0.000 0.258 274 D C 0.061 176.348 176.300 -0.022 0.000 1.223 274 D CA 0.364 54.348 54.000 -0.026 0.000 0.886 274 D CB 0.356 41.139 40.800 -0.027 0.000 1.120 274 D HN 0.626 nan 8.370 nan 0.000 0.482 275 Q N 1.262 121.049 119.800 -0.022 0.000 2.534 275 Q HA 0.672 5.023 4.340 0.018 0.000 0.290 275 Q C -1.492 174.497 176.000 -0.017 0.000 0.991 275 Q CA -1.208 54.585 55.803 -0.017 0.000 0.783 275 Q CB 1.855 30.586 28.738 -0.011 0.000 1.470 275 Q HN 0.295 nan 8.270 nan 0.000 0.406 276 M N 1.878 121.471 119.600 -0.013 0.000 2.271 276 M HA 0.596 5.086 4.480 0.018 0.000 0.285 276 M C -2.474 173.826 176.300 -0.001 0.000 1.059 276 M CA -0.191 55.102 55.300 -0.011 0.000 0.940 276 M CB 2.145 34.735 32.600 -0.017 0.000 1.636 276 M HN 0.771 nan 8.290 nan 0.000 0.460 277 L N 4.010 125.237 121.223 0.007 0.000 2.393 277 L HA 0.711 5.062 4.340 0.018 0.000 0.260 277 L C -0.761 176.125 176.870 0.028 0.000 1.002 277 L CA -0.964 53.886 54.840 0.016 0.000 0.818 277 L CB 2.760 44.830 42.059 0.017 0.000 1.369 277 L HN 0.652 nan 8.230 nan 0.000 0.412 278 R N 0.701 121.220 120.500 0.033 0.000 2.472 278 R HA 0.318 4.669 4.340 0.018 0.000 0.294 278 R C -1.051 175.276 176.300 0.045 0.000 1.243 278 R CA -0.544 55.583 56.100 0.047 0.000 1.023 278 R CB 1.522 31.850 30.300 0.047 0.000 1.157 278 R HN 0.453 nan 8.270 nan 0.000 0.530 279 T N 2.600 117.186 114.554 0.054 0.000 3.945 279 T HA 0.285 4.646 4.350 0.018 0.000 0.306 279 T C 1.050 175.786 174.700 0.060 0.000 1.475 279 T CA 0.546 62.678 62.100 0.053 0.000 1.177 279 T CB 0.545 69.448 68.868 0.058 0.000 1.272 279 T HN 0.920 nan 8.240 nan 0.000 0.930 280 G N 3.787 112.613 108.800 0.045 0.000 2.527 280 G HA2 -0.339 3.632 3.960 0.018 0.000 0.262 280 G HA3 -0.339 3.632 3.960 0.018 0.000 0.262 280 G C 0.933 175.849 174.900 0.027 0.000 1.153 280 G CA 0.143 45.264 45.100 0.035 0.000 0.954 280 G HN 0.679 nan 8.290 nan 0.000 0.552 281 R N 1.046 121.570 120.500 0.040 0.000 2.236 281 R HA 0.176 4.527 4.340 0.018 0.000 0.208 281 R C 1.500 177.921 176.300 0.201 0.000 1.036 281 R CA 1.005 57.132 56.100 0.045 0.000 1.001 281 R CB 0.025 30.366 30.300 0.067 0.000 0.896 281 R HN 0.476 nan 8.270 nan 0.000 0.464 282 R N 1.837 122.433 120.500 0.161 0.000 2.316 282 R HA 0.109 4.460 4.340 0.018 0.000 0.314 282 R C -1.017 175.362 176.300 0.132 0.000 1.069 282 R CA 0.169 56.367 56.100 0.164 0.000 0.959 282 R CB 0.950 31.332 30.300 0.136 0.000 0.987 282 R HN 0.061 nan 8.270 nan 0.000 0.446 283 T N 3.111 117.740 114.554 0.126 0.000 2.895 283 T HA 0.418 4.778 4.350 0.018 0.000 0.283 283 T C -0.911 173.818 174.700 0.049 0.000 1.014 283 T CA -0.548 61.597 62.100 0.076 0.000 1.037 283 T CB 1.770 70.663 68.868 0.043 0.000 1.006 283 T HN 0.265 nan 8.240 nan 0.000 0.468 284 V N 2.484 122.416 119.914 0.030 0.000 2.445 284 V HA 0.451 4.582 4.120 0.018 0.000 0.283 284 V C -0.190 175.903 176.094 -0.002 0.000 1.014 284 V CA -0.767 61.545 62.300 0.021 0.000 0.852 284 V CB 1.498 33.339 31.823 0.029 0.000 1.021 284 V HN 0.909 nan 8.190 nan 0.000 0.435 285 S N 3.756 119.444 115.700 -0.021 0.000 2.429 285 S HA 0.686 5.167 4.470 0.018 0.000 0.302 285 S C -0.107 174.472 174.600 -0.036 0.000 1.115 285 S CA -0.177 58.001 58.200 -0.036 0.000 1.095 285 S CB 0.959 64.121 63.200 -0.063 0.000 0.987 285 S HN 0.721 nan 8.310 nan 0.000 0.474 286 T N 3.786 118.321 114.554 -0.031 0.000 2.841 286 T HA 0.707 5.068 4.350 0.018 0.000 0.283 286 T C -0.799 173.879 174.700 -0.037 0.000 1.000 286 T CA -0.685 61.395 62.100 -0.033 0.000 0.977 286 T CB 1.479 70.333 68.868 -0.023 0.000 0.979 286 T HN 0.771 nan 8.240 nan 0.000 0.446 287 S N 1.178 116.853 115.700 -0.042 0.000 2.579 287 S HA 0.831 5.312 4.470 0.018 0.000 0.272 287 S C -1.255 173.321 174.600 -0.039 0.000 1.141 287 S CA -0.782 57.394 58.200 -0.040 0.000 0.843 287 S CB 1.402 64.576 63.200 -0.043 0.000 1.122 287 S HN 0.460 nan 8.310 nan 0.000 0.468 288 V N 1.877 121.769 119.914 -0.037 0.000 2.680 288 V HA 0.926 5.057 4.120 0.018 0.000 0.309 288 V C -0.399 175.669 176.094 -0.044 0.000 1.052 288 V CA -0.709 61.566 62.300 -0.042 0.000 0.908 288 V CB 1.678 33.475 31.823 -0.043 0.000 1.001 288 V HN 1.203 nan 8.190 nan 0.000 0.431 289 R N 1.236 121.701 120.500 -0.058 0.000 2.833 289 R HA 0.391 4.742 4.340 0.018 0.000 0.259 289 R C -1.422 174.801 176.300 -0.129 0.000 1.047 289 R CA -0.742 55.319 56.100 -0.066 0.000 0.916 289 R CB 0.873 31.155 30.300 -0.031 0.000 1.259 289 R HN 0.524 nan 8.270 nan 0.000 0.482 290 D N 1.444 121.763 120.400 -0.135 0.000 2.772 290 D HA -0.177 4.473 4.640 0.018 0.000 0.233 290 D C -0.539 175.606 176.300 -0.259 0.000 1.143 290 D CA 1.742 55.618 54.000 -0.208 0.000 0.700 290 D CB -0.902 39.713 40.800 -0.308 0.000 1.076 290 D HN 0.834 nan 8.370 nan 0.000 0.430 291 N N -2.545 116.052 118.700 -0.172 0.000 2.714 291 N HA -0.216 4.535 4.740 0.018 0.000 0.250 291 N C -0.268 175.131 175.510 -0.186 0.000 1.117 291 N CA 1.451 54.411 53.050 -0.150 0.000 0.719 291 N CB -1.256 37.149 38.487 -0.137 0.000 1.081 291 N HN 0.650 nan 8.380 nan 0.000 0.557 292 A N 0.167 122.860 122.820 -0.211 0.000 2.374 292 A HA 0.560 4.890 4.320 0.018 0.000 0.305 292 A C -0.202 177.337 177.584 -0.074 0.000 1.053 292 A CA -0.584 51.344 52.037 -0.182 0.000 0.726 292 A CB 1.778 20.534 19.000 -0.407 0.000 1.229 292 A HN 0.183 nan 8.150 nan 0.000 0.431 293 E N 1.802 121.972 120.200 -0.050 0.000 2.227 293 E HA 0.548 4.909 4.350 0.018 0.000 0.282 293 E C -1.191 175.372 176.600 -0.062 0.000 1.015 293 E CA -0.303 56.069 56.400 -0.047 0.000 0.823 293 E CB 0.756 30.430 29.700 -0.042 0.000 1.081 293 E HN 0.569 nan 8.360 nan 0.000 0.396 294 I N 3.808 124.337 120.570 -0.070 0.000 2.420 294 I HA 0.205 4.386 4.170 0.018 0.000 0.282 294 I C -0.696 175.366 176.117 -0.090 0.000 1.019 294 I CA -0.449 60.782 61.300 -0.116 0.000 1.130 294 I CB 1.855 39.791 38.000 -0.108 0.000 1.262 294 I HN 0.343 nan 8.210 nan 0.000 0.454 295 T N 7.001 121.502 114.554 -0.088 0.000 2.788 295 T HA 0.565 4.926 4.350 0.018 0.000 0.296 295 T C -0.038 174.651 174.700 -0.019 0.000 1.009 295 T CA -0.297 61.776 62.100 -0.044 0.000 0.949 295 T CB 0.847 69.701 68.868 -0.023 0.000 0.946 295 T HN 0.259 nan 8.240 nan 0.000 0.453 296 I N 3.377 123.938 120.570 -0.015 0.000 2.359 296 I HA 0.510 4.691 4.170 0.018 0.000 0.294 296 I C -0.378 175.764 176.117 0.042 0.000 0.987 296 I CA -0.952 60.363 61.300 0.024 0.000 1.225 296 I CB 1.507 39.472 38.000 -0.059 0.000 1.366 296 I HN 0.247 nan 8.210 nan 0.000 0.466 297 V N 5.060 125.046 119.914 0.120 0.000 2.656 297 V HA 0.972 5.102 4.120 0.018 0.000 0.307 297 V C 0.330 176.540 176.094 0.194 0.000 1.051 297 V CA -0.274 62.099 62.300 0.122 0.000 0.893 297 V CB 1.345 33.237 31.823 0.116 0.000 0.999 297 V HN 1.086 nan 8.190 nan 0.000 0.426 298 G N 3.610 112.509 108.800 0.164 0.000 2.339 298 G HA2 0.106 4.077 3.960 0.018 0.000 0.275 298 G HA3 0.106 4.077 3.960 0.018 0.000 0.275 298 G C -0.930 174.086 174.900 0.193 0.000 1.323 298 G CA -0.770 44.469 45.100 0.230 0.000 0.927 298 G HN 0.574 nan 8.290 nan 0.000 0.486 299 E N 0.659 121.013 120.200 0.257 0.000 2.232 299 E HA 0.448 4.809 4.350 0.018 0.000 0.296 299 E C -0.281 176.192 176.600 -0.211 0.000 1.372 299 E CA 0.092 56.629 56.400 0.228 0.000 1.527 299 E CB 0.095 30.073 29.700 0.464 0.000 1.424 299 E HN 0.312 nan 8.360 nan 0.000 0.485 300 L N 1.025 122.031 121.223 -0.363 0.000 2.388 300 L HA 0.495 4.846 4.340 0.018 0.000 0.264 300 L C -2.496 174.001 176.870 -0.622 0.000 0.998 300 L CA -2.770 51.672 54.840 -0.665 0.000 0.817 300 L CB 2.182 43.910 42.059 -0.550 0.000 1.338 300 L HN 0.001 nan 8.230 nan 0.000 0.414 301 P HA 0.118 nan 4.420 nan 0.000 0.269 301 P C -2.125 175.092 177.300 -0.139 0.000 1.215 301 P CA -0.956 62.012 63.100 -0.220 0.000 0.780 301 P CB 0.366 31.971 31.700 -0.158 0.000 0.898 302 P HA -0.248 nan 4.420 nan 0.000 0.215 302 P C 1.605 178.854 177.300 -0.085 0.000 1.157 302 P CA 1.553 64.619 63.100 -0.056 0.000 0.874 302 P CB -0.115 31.574 31.700 -0.019 0.000 0.790 303 Q N -0.767 118.988 119.800 -0.076 0.000 2.045 303 Q HA -0.190 4.161 4.340 0.018 0.000 0.206 303 Q C 1.851 177.780 176.000 -0.119 0.000 0.991 303 Q CA 2.674 58.421 55.803 -0.092 0.000 0.851 303 Q CB -0.864 27.826 28.738 -0.079 0.000 0.911 303 Q HN 0.134 nan 8.270 nan 0.000 0.418 304 T N 0.819 115.305 114.554 -0.113 0.000 2.720 304 T HA -0.189 4.171 4.350 0.018 0.000 0.268 304 T C 1.767 176.396 174.700 -0.119 0.000 1.037 304 T CA 1.458 63.512 62.100 -0.077 0.000 1.144 304 T CB -0.460 68.345 68.868 -0.105 0.000 0.864 304 T HN 0.520 nan 8.240 nan 0.000 0.444 305 A N 1.481 124.176 122.820 -0.209 0.000 1.877 305 A HA -0.107 4.224 4.320 0.018 0.000 0.216 305 A C 2.223 179.712 177.584 -0.158 0.000 1.186 305 A CA 1.990 53.877 52.037 -0.251 0.000 0.620 305 A CB -0.592 18.272 19.000 -0.226 0.000 0.822 305 A HN 0.487 nan 8.150 nan 0.000 0.443 306 K N -0.373 119.951 120.400 -0.127 0.000 2.044 306 K HA -0.234 4.096 4.320 0.018 0.000 0.210 306 K C 2.335 178.866 176.600 -0.114 0.000 1.049 306 K CA 1.805 58.028 56.287 -0.107 0.000 0.927 306 K CB -0.224 32.216 32.500 -0.099 0.000 0.713 306 K HN 0.446 nan 8.250 nan 0.000 0.443 307 R N 0.721 121.131 120.500 -0.150 0.000 2.091 307 R HA -0.133 4.218 4.340 0.018 0.000 0.238 307 R C 2.235 178.490 176.300 -0.075 0.000 1.136 307 R CA 1.782 57.750 56.100 -0.220 0.000 0.959 307 R CB -0.286 29.710 30.300 -0.508 0.000 0.856 307 R HN 0.266 nan 8.270 nan 0.000 0.437 308 I N 0.703 121.303 120.570 0.050 0.000 2.179 308 I HA -0.253 3.928 4.170 0.018 0.000 0.242 308 I C 2.622 178.746 176.117 0.012 0.000 1.088 308 I CA 1.302 62.666 61.300 0.107 0.000 1.357 308 I CB -0.515 37.461 38.000 -0.040 0.000 1.051 308 I HN 0.312 nan 8.210 nan 0.000 0.409 309 A N 0.657 123.449 122.820 -0.047 0.000 1.917 309 A HA -0.259 4.072 4.320 0.018 0.000 0.219 309 A C 2.199 179.759 177.584 -0.040 0.000 1.182 309 A CA 2.031 54.031 52.037 -0.062 0.000 0.633 309 A CB -0.642 18.314 19.000 -0.073 0.000 0.819 309 A HN 0.499 nan 8.150 nan 0.000 0.448 310 E N -0.250 119.927 120.200 -0.039 0.000 2.107 310 E HA -0.071 4.290 4.350 0.018 0.000 0.191 310 E C 0.906 177.503 176.600 -0.004 0.000 0.982 310 E CA 0.708 57.090 56.400 -0.030 0.000 0.809 310 E CB -0.147 29.517 29.700 -0.060 0.000 0.756 310 E HN 0.534 nan 8.360 nan 0.000 0.459 311 N N 1.012 119.717 118.700 0.010 0.000 2.413 311 N HA 0.052 4.802 4.740 0.018 0.000 0.207 311 N C -0.298 175.258 175.510 0.077 0.000 1.206 311 N CA 0.335 53.416 53.050 0.052 0.000 0.832 311 N CB 0.292 38.842 38.487 0.105 0.000 1.037 311 N HN 0.161 nan 8.380 nan 0.000 0.467 312 I N 1.135 121.734 120.570 0.049 0.000 2.371 312 I HA 0.089 4.270 4.170 0.018 0.000 0.290 312 I C 0.696 176.852 176.117 0.065 0.000 1.028 312 I CA -0.278 61.045 61.300 0.040 0.000 1.345 312 I CB 0.859 38.810 38.000 -0.082 0.000 1.407 312 I HN -0.374 nan 8.210 nan 0.000 0.501 313 K N 7.143 127.595 120.400 0.087 0.000 2.266 313 K HA 0.355 4.686 4.320 0.018 0.000 0.274 313 K C -0.676 176.010 176.600 0.143 0.000 1.090 313 K CA -0.556 55.803 56.287 0.121 0.000 0.925 313 K CB 0.541 33.103 32.500 0.104 0.000 1.225 313 K HN 0.306 nan 8.250 nan 0.000 0.458 314 F N 0.595 120.622 119.950 0.129 0.000 2.506 314 F HA 0.123 4.661 4.527 0.018 0.000 0.351 314 F C 1.701 177.584 175.800 0.137 0.000 1.136 314 F CA 0.768 58.863 58.000 0.158 0.000 1.298 314 F CB 0.716 39.767 39.000 0.085 0.000 1.145 314 F HN 0.553 nan 8.300 nan 0.000 0.593 315 G N 0.000 109.042 108.800 0.403 0.000 5.446 315 G HA2 0.000 3.971 3.960 0.018 0.000 0.244 315 G HA3 0.000 3.971 3.960 0.018 0.000 0.244 315 G CA 0.000 45.252 45.100 0.254 0.000 0.502 315 G HN 0.000 nan 8.290 nan 0.000 0.925