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 2o3o_1_B DATA FIRST_RESID 34 DATA SEQUENCE KEYEVIKNDV EHDXKADHIT YEGLNKEATE GYRITANQKS FSKEEIEALK DATA SEQUENCE DQKPLXDXPS DDHKVTSLKX KFANPIALSK KDIEDDAQAL VSSKIQDGEK DATA SEQUENCE YKLWKVDKSK KEIIFFQTYE GHYIYQKTDN PSNXIGQVVL HLNGKNEVVS DATA SEQUENCE YDQTTLETFK QIQKESLITE XDAVELLYYQ NQLKEYSTVK SCKFGYVAQY DATA SEQUENCE PLTSTQVLAP VWRITVEYEK KVXXXXXTVQ EYFTVNALES TILD 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 34 K HA 0.000 nan 4.320 nan 0.000 0.191 34 K C 0.000 176.557 176.600 -0.071 0.000 0.988 34 K CA 0.000 56.220 56.287 -0.111 0.000 0.838 34 K CB 0.000 32.325 32.500 -0.292 0.000 1.064 35 E N -1.550 118.624 120.200 -0.042 0.000 2.550 35 E HA 0.124 4.474 4.350 -0.000 0.000 0.206 35 E C 1.119 177.746 176.600 0.046 0.000 0.845 35 E CA 1.100 57.503 56.400 0.006 0.000 1.461 35 E CB 0.152 29.878 29.700 0.043 0.000 1.452 35 E HN 0.850 nan 8.360 nan 0.000 0.780 36 Y N 0.044 120.327 120.300 -0.028 0.000 2.519 36 Y HA 0.406 4.956 4.550 -0.000 0.000 0.311 36 Y C 1.274 177.154 175.900 -0.033 0.000 1.207 36 Y CA 0.348 58.426 58.100 -0.035 0.000 1.289 36 Y CB 0.018 38.454 38.460 -0.041 0.000 1.059 36 Y HN -0.054 nan 8.280 nan 0.000 0.507 37 E N 0.744 120.797 120.200 -0.246 0.000 2.086 37 E HA -0.059 4.291 4.350 -0.000 0.000 0.190 37 E C 2.134 178.681 176.600 -0.088 0.000 0.975 37 E CA 1.178 57.459 56.400 -0.198 0.000 0.813 37 E CB -0.330 29.242 29.700 -0.212 0.000 0.768 37 E HN 0.359 nan 8.360 nan 0.000 0.457 38 V N 1.242 121.117 119.914 -0.065 0.000 2.255 38 V HA -0.266 3.854 4.120 -0.000 0.000 0.247 38 V C 2.106 178.186 176.094 -0.024 0.000 1.051 38 V CA 1.477 63.748 62.300 -0.048 0.000 1.018 38 V CB -0.485 31.318 31.823 -0.033 0.000 0.641 38 V HN 0.288 nan 8.190 nan 0.000 0.445 39 I N -0.558 120.018 120.570 0.010 0.000 2.353 39 I HA -0.109 4.061 4.170 -0.000 0.000 0.248 39 I C 2.392 178.528 176.117 0.031 0.000 1.119 39 I CA 1.331 62.648 61.300 0.028 0.000 1.417 39 I CB -1.256 36.768 38.000 0.040 0.000 1.078 39 I HN 0.336 nan 8.210 nan 0.000 0.421 40 K N 1.305 121.727 120.400 0.037 0.000 2.097 40 K HA -0.148 4.172 4.320 -0.000 0.000 0.205 40 K C 1.628 178.243 176.600 0.024 0.000 1.050 40 K CA 1.432 57.739 56.287 0.034 0.000 0.938 40 K CB -0.192 32.337 32.500 0.048 0.000 0.718 40 K HN 0.440 nan 8.250 nan 0.000 0.442 41 N N 0.448 119.152 118.700 0.007 0.000 2.424 41 N HA -0.097 4.643 4.740 -0.000 0.000 0.178 41 N C 0.926 176.443 175.510 0.012 0.000 1.060 41 N CA 0.863 53.932 53.050 0.031 0.000 0.901 41 N CB -0.025 38.464 38.487 0.004 0.000 0.979 41 N HN -0.035 nan 8.380 nan 0.000 0.451 42 D N 0.852 121.242 120.400 -0.017 0.000 2.078 42 D HA -0.084 4.556 4.640 -0.000 0.000 0.193 42 D C 1.986 178.334 176.300 0.081 0.000 0.990 42 D CA 1.139 55.141 54.000 0.004 0.000 0.827 42 D CB -0.300 40.511 40.800 0.019 0.000 0.975 42 D HN 0.076 nan 8.370 nan 0.000 0.451 43 V N 0.711 120.679 119.914 0.090 0.000 2.332 43 V HA -0.237 3.883 4.120 -0.000 0.000 0.248 43 V C 2.395 178.511 176.094 0.037 0.000 1.055 43 V CA 1.916 64.288 62.300 0.119 0.000 1.038 43 V CB -0.466 31.430 31.823 0.121 0.000 0.651 43 V HN 0.224 nan 8.190 nan 0.000 0.450 44 E N -0.821 119.407 120.200 0.047 0.000 2.106 44 E HA -0.242 4.108 4.350 -0.000 0.000 0.192 44 E C 2.163 178.789 176.600 0.042 0.000 0.984 44 E CA 1.418 57.837 56.400 0.032 0.000 0.806 44 E CB -0.077 29.665 29.700 0.070 0.000 0.750 44 E HN 0.740 nan 8.360 nan 0.000 0.458 45 H N 0.709 119.752 119.070 -0.046 0.000 2.299 45 H HA -0.015 4.541 4.556 -0.000 0.000 0.302 45 H C 0.477 175.756 175.328 -0.081 0.000 1.078 45 H CA 1.313 57.327 56.048 -0.056 0.000 1.323 45 H CB -0.326 29.416 29.762 -0.034 0.000 1.381 45 H HN 0.138 nan 8.280 nan 0.000 0.498 49 A N 1.124 123.753 122.820 -0.318 0.000 1.917 49 A HA -0.204 4.116 4.320 -0.000 0.000 0.219 49 A C 1.169 178.487 177.584 -0.444 0.000 1.182 49 A CA 2.489 54.327 52.037 -0.331 0.000 0.633 49 A CB -0.655 18.265 19.000 -0.132 0.000 0.819 49 A HN 0.390 nan 8.150 nan 0.000 0.448 50 D N -1.232 118.996 120.400 -0.287 0.000 2.336 50 D HA 0.076 4.716 4.640 -0.000 0.000 0.229 50 D C -0.242 175.898 176.300 -0.266 0.000 1.061 50 D CA 0.352 54.241 54.000 -0.185 0.000 0.875 50 D CB -0.244 40.568 40.800 0.022 0.000 0.904 50 D HN 0.561 nan 8.370 nan 0.000 0.525 51 H N -0.700 118.185 119.070 -0.308 0.000 2.770 51 H HA -0.170 4.386 4.556 0.000 0.000 0.309 51 H C -0.173 175.032 175.328 -0.205 0.000 1.206 51 H CA 0.350 56.197 56.048 -0.334 0.000 1.147 51 H CB -2.007 27.349 29.762 -0.676 0.000 1.422 51 H HN 0.333 nan 8.280 nan 0.000 0.420 52 I N 1.790 122.303 120.570 -0.095 0.000 2.352 52 I HA 0.073 4.243 4.170 -0.000 0.000 0.290 52 I C 0.905 177.019 176.117 -0.005 0.000 1.036 52 I CA 0.215 61.505 61.300 -0.016 0.000 1.336 52 I CB 1.306 39.279 38.000 -0.044 0.000 1.407 52 I HN 0.016 nan 8.210 nan 0.000 0.497 53 T N 6.816 121.382 114.554 0.020 0.000 2.795 53 T HA 0.518 4.868 4.350 -0.000 0.000 0.282 53 T C -0.634 174.088 174.700 0.036 0.000 0.980 53 T CA -0.239 61.825 62.100 -0.060 0.000 1.012 53 T CB 0.635 69.484 68.868 -0.032 0.000 0.936 53 T HN 0.416 nan 8.240 nan 0.000 0.457 54 Y N 0.063 120.343 120.300 -0.034 0.000 2.605 54 Y HA 0.851 5.401 4.550 0.000 0.000 0.343 54 Y C -0.413 175.472 175.900 -0.026 0.000 1.036 54 Y CA -1.371 56.712 58.100 -0.029 0.000 1.065 54 Y CB 1.583 40.013 38.460 -0.049 0.000 1.288 54 Y HN 0.415 nan 8.280 nan 0.000 0.481 55 E N 0.191 120.473 120.200 0.136 0.000 2.304 55 E HA 0.427 4.777 4.350 -0.000 0.000 0.277 55 E C -0.434 176.221 176.600 0.092 0.000 0.898 55 E CA -0.623 55.814 56.400 0.062 0.000 0.764 55 E CB 1.890 31.602 29.700 0.021 0.000 1.216 55 E HN 1.180 nan 8.360 nan 0.000 0.419 56 G N 2.878 111.723 108.800 0.075 0.000 2.273 56 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.280 56 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.280 56 G C -0.051 174.874 174.900 0.042 0.000 1.047 56 G CA 0.260 45.392 45.100 0.053 0.000 0.869 56 G HN 0.342 nan 8.290 nan 0.000 0.502 57 L N 0.051 121.302 121.223 0.045 0.000 2.292 57 L HA 0.319 4.659 4.340 -0.000 0.000 0.284 57 L C 0.749 177.581 176.870 -0.064 0.000 1.065 57 L CA -1.107 53.709 54.840 -0.040 0.000 0.806 57 L CB 1.075 43.074 42.059 -0.099 0.000 1.175 57 L HN 0.208 nan 8.230 nan 0.000 0.431 58 N N 2.756 121.398 118.700 -0.097 0.000 2.468 58 N HA 0.017 4.757 4.740 -0.000 0.000 0.265 58 N C 0.240 175.695 175.510 -0.091 0.000 1.199 58 N CA 0.421 53.429 53.050 -0.070 0.000 0.928 58 N CB 0.796 39.253 38.487 -0.050 0.000 1.059 58 N HN 0.491 nan 8.380 nan 0.000 0.467 59 K N 1.301 121.670 120.400 -0.052 0.000 2.358 59 K HA 0.142 4.462 4.320 -0.000 0.000 0.200 59 K C -0.368 176.217 176.600 -0.026 0.000 1.030 59 K CA -0.106 56.151 56.287 -0.050 0.000 1.097 59 K CB 0.539 33.019 32.500 -0.033 0.000 0.862 59 K HN 0.541 nan 8.250 nan 0.000 0.534 60 E N 1.185 121.376 120.200 -0.015 0.000 2.313 60 E HA 0.291 4.641 4.350 -0.000 0.000 0.272 60 E C -0.238 176.367 176.600 0.009 0.000 1.038 60 E CA -0.291 56.109 56.400 -0.001 0.000 0.863 60 E CB 1.288 30.990 29.700 0.003 0.000 1.060 60 E HN 0.122 nan 8.360 nan 0.000 0.402 61 A N 1.881 124.710 122.820 0.015 0.000 2.332 61 A HA 0.531 4.851 4.320 -0.000 0.000 0.258 61 A C 0.343 177.935 177.584 0.013 0.000 1.087 61 A CA -0.097 51.955 52.037 0.025 0.000 0.802 61 A CB 0.244 19.255 19.000 0.019 0.000 1.042 61 A HN 0.670 nan 8.150 nan 0.000 0.489 62 T N -1.067 113.491 114.554 0.007 0.000 2.883 62 T HA 0.645 4.995 4.350 -0.000 0.000 0.296 62 T C -0.983 173.665 174.700 -0.086 0.000 1.117 62 T CA -0.927 61.146 62.100 -0.044 0.000 1.006 62 T CB 1.566 70.393 68.868 -0.068 0.000 1.191 62 T HN 0.557 nan 8.240 nan 0.000 0.508 63 E N 0.166 120.284 120.200 -0.137 0.000 2.204 63 E HA 0.637 4.987 4.350 -0.000 0.000 0.276 63 E C 0.066 176.449 176.600 -0.362 0.000 0.974 63 E CA -0.638 55.643 56.400 -0.198 0.000 0.815 63 E CB 1.989 31.590 29.700 -0.165 0.000 1.119 63 E HN 0.958 nan 8.360 nan 0.000 0.393 64 G N 1.152 109.698 108.800 -0.423 0.000 3.086 64 G HA2 0.668 4.628 3.960 -0.000 0.000 0.282 64 G HA3 0.668 4.628 3.960 -0.000 0.000 0.282 64 G C -1.589 172.900 174.900 -0.684 0.000 1.343 64 G CA -0.501 44.290 45.100 -0.516 0.000 0.895 64 G HN 0.396 nan 8.290 nan 0.000 0.557 65 Y N -0.764 119.640 120.300 0.174 0.000 2.504 65 Y HA 0.541 5.091 4.550 -0.000 0.000 0.344 65 Y C 0.404 176.403 175.900 0.164 0.000 1.023 65 Y CA -1.124 57.069 58.100 0.155 0.000 1.020 65 Y CB 1.989 40.554 38.460 0.176 0.000 1.282 65 Y HN 0.222 nan 8.280 nan 0.000 0.454 66 R N 3.589 124.241 120.500 0.253 0.000 2.340 66 R HA 0.555 4.895 4.340 -0.000 0.000 0.300 66 R C -0.631 175.730 176.300 0.102 0.000 1.069 66 R CA -0.404 55.790 56.100 0.157 0.000 0.984 66 R CB 0.765 31.118 30.300 0.088 0.000 1.003 66 R HN 0.737 nan 8.270 nan 0.000 0.459 67 I N -1.437 119.126 120.570 -0.011 0.000 2.740 67 I HA 0.589 4.759 4.170 -0.000 0.000 0.303 67 I C -0.180 175.835 176.117 -0.169 0.000 1.044 67 I CA -0.852 60.363 61.300 -0.141 0.000 1.064 67 I CB 2.489 40.256 38.000 -0.388 0.000 1.249 67 I HN 0.504 nan 8.210 nan 0.000 0.433 68 T N 1.483 115.933 114.554 -0.173 0.000 2.908 68 T HA 0.911 5.261 4.350 -0.000 0.000 0.290 68 T C -0.521 173.987 174.700 -0.320 0.000 1.034 68 T CA -0.634 61.337 62.100 -0.215 0.000 1.010 68 T CB 1.866 70.636 68.868 -0.163 0.000 1.068 68 T HN 1.210 nan 8.240 nan 0.000 0.481 69 A N 2.125 124.704 122.820 -0.401 0.000 2.587 69 A HA 0.784 5.104 4.320 -0.000 0.000 0.293 69 A C -1.054 176.293 177.584 -0.396 0.000 1.087 69 A CA -1.090 50.595 52.037 -0.587 0.000 0.692 69 A CB 1.364 19.748 19.000 -1.026 0.000 1.291 69 A HN 0.782 nan 8.150 nan 0.000 0.407 70 N N 0.828 119.307 118.700 -0.368 0.000 2.492 70 N HA 0.485 5.225 4.740 -0.000 0.000 0.289 70 N C -0.570 174.792 175.510 -0.247 0.000 1.133 70 N CA -0.373 52.524 53.050 -0.256 0.000 0.961 70 N CB 1.152 39.516 38.487 -0.205 0.000 1.186 70 N HN 0.651 nan 8.380 nan 0.000 0.493 71 Q N 1.115 120.807 119.800 -0.180 0.000 2.307 71 Q HA 0.117 4.457 4.340 -0.000 0.000 0.259 71 Q C -0.731 175.175 176.000 -0.158 0.000 0.998 71 Q CA -0.344 55.375 55.803 -0.140 0.000 0.923 71 Q CB 0.377 29.059 28.738 -0.093 0.000 1.196 71 Q HN 0.299 nan 8.270 nan 0.000 0.416 72 K N 2.067 122.352 120.400 -0.193 0.000 2.451 72 K HA 0.123 4.443 4.320 -0.000 0.000 0.280 72 K C -0.736 175.620 176.600 -0.407 0.000 1.020 72 K CA 0.247 56.333 56.287 -0.335 0.000 1.008 72 K CB 0.524 32.760 32.500 -0.441 0.000 0.917 72 K HN 0.456 nan 8.250 nan 0.000 0.478 73 S N 4.735 120.217 115.700 -0.364 0.000 2.429 73 S HA 0.451 4.921 4.470 -0.000 0.000 0.302 73 S C -1.055 173.365 174.600 -0.300 0.000 1.115 73 S CA -0.812 57.247 58.200 -0.235 0.000 1.095 73 S CB -0.006 63.118 63.200 -0.127 0.000 0.987 73 S HN 0.432 nan 8.310 nan 0.000 0.474 74 F N 3.845 123.790 119.950 -0.010 0.000 2.424 74 F HA 0.335 4.862 4.527 -0.000 0.000 0.356 74 F C 1.290 177.090 175.800 0.001 0.000 1.110 74 F CA -0.417 57.585 58.000 0.003 0.000 1.161 74 F CB 1.143 40.150 39.000 0.011 0.000 1.115 74 F HN 0.613 nan 8.300 nan 0.000 0.507 75 S N 2.459 118.240 115.700 0.135 0.000 2.669 75 S HA 0.275 4.745 4.470 -0.000 0.000 0.270 75 S C 1.139 175.795 174.600 0.094 0.000 1.225 75 S CA -0.819 57.431 58.200 0.083 0.000 0.991 75 S CB 1.475 64.700 63.200 0.042 0.000 0.987 75 S HN 0.763 nan 8.310 nan 0.000 0.552 76 K N 0.505 120.942 120.400 0.062 0.000 2.097 76 K HA -0.090 4.230 4.320 -0.000 0.000 0.205 76 K C 2.108 178.734 176.600 0.043 0.000 1.050 76 K CA 1.411 57.727 56.287 0.048 0.000 0.938 76 K CB -0.237 32.283 32.500 0.034 0.000 0.718 76 K HN 0.772 nan 8.250 nan 0.000 0.442 77 E N 0.519 120.743 120.200 0.041 0.000 2.049 77 E HA -0.248 4.102 4.350 -0.000 0.000 0.198 77 E C 1.867 178.497 176.600 0.051 0.000 1.007 77 E CA 1.788 58.211 56.400 0.038 0.000 0.809 77 E CB 0.011 29.730 29.700 0.032 0.000 0.749 77 E HN 0.375 nan 8.360 nan 0.000 0.450 78 E N 0.197 120.442 120.200 0.075 0.000 2.118 78 E HA -0.196 4.154 4.350 -0.000 0.000 0.195 78 E C 2.135 178.792 176.600 0.095 0.000 0.992 78 E CA 0.866 57.330 56.400 0.107 0.000 0.804 78 E CB -0.066 29.739 29.700 0.176 0.000 0.741 78 E HN 0.311 nan 8.360 nan 0.000 0.458 79 I N 1.464 122.079 120.570 0.075 0.000 2.133 79 I HA -0.251 3.919 4.170 -0.000 0.000 0.238 79 I C 2.195 178.313 176.117 0.002 0.000 1.074 79 I CA 1.332 62.645 61.300 0.022 0.000 1.342 79 I CB -0.287 37.718 38.000 0.008 0.000 1.053 79 I HN 0.112 nan 8.210 nan 0.000 0.404 80 E N 1.592 121.798 120.200 0.009 0.000 2.502 80 E HA 0.034 4.384 4.350 -0.000 0.000 0.194 80 E C 1.866 178.475 176.600 0.014 0.000 1.062 80 E CA 0.667 57.069 56.400 0.003 0.000 0.867 80 E CB -0.072 29.629 29.700 0.002 0.000 0.888 80 E HN 0.454 nan 8.360 nan 0.000 0.510 81 A N 1.848 124.683 122.820 0.026 0.000 1.933 81 A HA -0.045 4.275 4.320 -0.000 0.000 0.218 81 A C 1.398 179.002 177.584 0.033 0.000 1.175 81 A CA 0.485 52.541 52.037 0.032 0.000 0.628 81 A CB -0.500 18.526 19.000 0.044 0.000 0.814 81 A HN 0.226 nan 8.150 nan 0.000 0.444 82 L N 0.948 122.189 121.223 0.031 0.000 2.500 82 L HA 0.103 4.443 4.340 -0.000 0.000 0.272 82 L C 0.544 177.437 176.870 0.037 0.000 1.149 82 L CA -0.159 54.704 54.840 0.038 0.000 0.897 82 L CB 0.256 42.331 42.059 0.027 0.000 1.178 82 L HN 0.247 nan 8.230 nan 0.000 0.473 83 K N 3.634 124.067 120.400 0.055 0.000 2.298 83 K HA 0.022 4.342 4.320 -0.000 0.000 0.280 83 K C -0.033 176.617 176.600 0.085 0.000 1.032 83 K CA -0.363 55.958 56.287 0.057 0.000 0.958 83 K CB 0.476 33.009 32.500 0.055 0.000 0.978 83 K HN 0.572 nan 8.250 nan 0.000 0.472 84 D N 2.782 123.225 120.400 0.072 0.000 2.708 84 D HA -0.198 4.442 4.640 -0.000 0.000 0.236 84 D C -1.026 175.345 176.300 0.119 0.000 1.146 84 D CA 1.166 55.224 54.000 0.098 0.000 0.662 84 D CB -0.659 40.214 40.800 0.122 0.000 1.059 84 D HN 0.600 nan 8.370 nan 0.000 0.428 85 Q N -0.437 119.378 119.800 0.024 0.000 2.285 85 Q HA 0.392 4.732 4.340 -0.000 0.000 0.269 85 Q C -0.391 175.544 176.000 -0.108 0.000 1.030 85 Q CA -0.872 54.872 55.803 -0.098 0.000 0.788 85 Q CB 2.426 31.075 28.738 -0.147 0.000 1.266 85 Q HN -0.179 nan 8.270 nan 0.000 0.438 86 K N 2.876 123.195 120.400 -0.136 0.000 2.270 86 K HA 0.519 4.839 4.320 -0.000 0.000 0.255 86 K C -2.498 174.005 176.600 -0.162 0.000 0.936 86 K CA -2.197 54.022 56.287 -0.114 0.000 0.809 86 K CB 1.614 34.072 32.500 -0.071 0.000 1.131 86 K HN 0.406 nan 8.250 nan 0.000 0.427 87 P HA 0.224 nan 4.420 nan 0.000 0.271 87 P C -0.401 176.817 177.300 -0.136 0.000 1.216 87 P CA -0.183 62.822 63.100 -0.160 0.000 0.776 87 P CB 0.875 32.504 31.700 -0.118 0.000 0.881 93 S N -0.738 115.028 115.700 0.109 0.000 2.790 93 S HA 0.464 4.934 4.470 -0.000 0.000 0.292 93 S C 0.150 174.784 174.600 0.056 0.000 1.197 93 S CA -0.368 57.875 58.200 0.071 0.000 0.851 93 S CB 1.364 64.606 63.200 0.070 0.000 1.217 93 S HN 0.272 nan 8.310 nan 0.000 0.526 94 D N 1.350 121.774 120.400 0.040 0.000 2.092 94 D HA -0.063 4.577 4.640 -0.000 0.000 0.193 94 D C 1.267 177.587 176.300 0.035 0.000 0.994 94 D CA 1.820 55.837 54.000 0.028 0.000 0.828 94 D CB -0.376 40.436 40.800 0.020 0.000 0.963 94 D HN 0.562 nan 8.370 nan 0.000 0.450 95 D N -0.820 119.611 120.400 0.051 0.000 2.103 95 D HA -0.083 4.557 4.640 -0.000 0.000 0.199 95 D C 0.776 177.131 176.300 0.091 0.000 0.978 95 D CA 0.829 54.867 54.000 0.062 0.000 0.829 95 D CB -0.079 40.761 40.800 0.067 0.000 0.981 95 D HN 0.258 nan 8.370 nan 0.000 0.464 96 H N 0.336 119.408 119.070 0.003 0.000 2.488 96 H HA 0.332 4.888 4.556 -0.000 0.000 0.347 96 H C -0.508 174.827 175.328 0.011 0.000 1.174 96 H CA 0.049 56.101 56.048 0.007 0.000 1.307 96 H CB 0.820 30.586 29.762 0.006 0.000 1.517 96 H HN -0.291 nan 8.280 nan 0.000 0.554 97 K N 2.727 122.844 120.400 -0.472 0.000 2.507 97 K HA 0.301 4.621 4.320 -0.000 0.000 0.251 97 K C -1.484 174.903 176.600 -0.356 0.000 0.943 97 K CA -0.863 55.264 56.287 -0.268 0.000 0.794 97 K CB 2.476 34.876 32.500 -0.166 0.000 1.188 97 K HN 0.276 nan 8.250 nan 0.000 0.428 98 V N 2.974 122.850 119.914 -0.064 0.000 2.408 98 V HA 0.087 4.207 4.120 -0.000 0.000 0.267 98 V C 1.148 177.348 176.094 0.177 0.000 1.047 98 V CA -0.053 62.286 62.300 0.067 0.000 0.937 98 V CB 0.788 32.710 31.823 0.165 0.000 0.999 98 V HN 0.980 nan 8.190 nan 0.000 0.472 99 T N -0.372 114.263 114.554 0.134 0.000 3.054 99 T HA 0.191 4.541 4.350 -0.000 0.000 0.255 99 T C 0.574 175.438 174.700 0.274 0.000 1.035 99 T CA 0.081 62.308 62.100 0.211 0.000 0.941 99 T CB 0.378 69.286 68.868 0.067 0.000 1.026 99 T HN 0.495 nan 8.240 nan 0.000 0.533 100 S N 1.108 116.904 115.700 0.159 0.000 2.775 100 S HA 0.567 5.037 4.470 -0.000 0.000 0.277 100 S C -0.721 173.832 174.600 -0.079 0.000 1.156 100 S CA -0.813 57.423 58.200 0.060 0.000 1.081 100 S CB 0.245 63.482 63.200 0.062 0.000 1.054 100 S HN 0.418 nan 8.310 nan 0.000 0.482 101 L N 4.445 125.505 121.223 -0.272 0.000 2.331 101 L HA 0.486 4.826 4.340 -0.000 0.000 0.278 101 L C 0.506 177.216 176.870 -0.268 0.000 1.106 101 L CA -0.262 54.361 54.840 -0.362 0.000 0.824 101 L CB 0.922 42.630 42.059 -0.585 0.000 1.142 101 L HN 0.550 nan 8.230 nan 0.000 0.443 105 F N 2.375 122.332 119.950 0.012 0.000 2.471 105 F HA 0.162 4.689 4.527 -0.000 0.000 0.353 105 F C 1.775 177.583 175.800 0.013 0.000 1.113 105 F CA 0.704 58.722 58.000 0.029 0.000 1.262 105 F CB 1.165 40.196 39.000 0.052 0.000 1.146 105 F HN 0.811 nan 8.300 nan 0.000 0.578 106 A N 3.370 126.316 122.820 0.209 0.000 1.873 106 A HA -0.175 4.145 4.320 -0.000 0.000 0.218 106 A C 0.684 178.335 177.584 0.113 0.000 1.193 106 A CA 1.415 53.522 52.037 0.117 0.000 0.629 106 A CB -0.497 18.559 19.000 0.093 0.000 0.826 106 A HN 0.770 nan 8.150 nan 0.000 0.447 107 N N 0.193 118.970 118.700 0.127 0.000 2.314 107 N HA 0.398 5.138 4.740 -0.000 0.000 0.294 107 N C -3.136 172.411 175.510 0.062 0.000 1.029 107 N CA -1.409 51.686 53.050 0.075 0.000 0.845 107 N CB 1.517 40.025 38.487 0.034 0.000 1.321 107 N HN 0.080 nan 8.380 nan 0.000 0.481 108 P HA 0.101 nan 4.420 nan 0.000 0.269 108 P C -0.358 176.885 177.300 -0.096 0.000 1.211 108 P CA 0.224 63.329 63.100 0.008 0.000 0.781 108 P CB 0.929 32.647 31.700 0.030 0.000 0.877 109 I N 0.900 121.363 120.570 -0.178 0.000 2.354 109 I HA 0.304 4.474 4.170 -0.000 0.000 0.286 109 I C 0.601 176.649 176.117 -0.114 0.000 1.007 109 I CA -0.870 60.302 61.300 -0.214 0.000 1.167 109 I CB 1.222 38.982 38.000 -0.401 0.000 1.320 109 I HN 0.314 nan 8.210 nan 0.000 0.458 110 A N 8.066 130.839 122.820 -0.078 0.000 2.546 110 A HA 0.360 4.680 4.320 -0.000 0.000 0.243 110 A C -0.359 177.200 177.584 -0.043 0.000 1.063 110 A CA 0.438 52.447 52.037 -0.046 0.000 0.757 110 A CB -0.020 18.959 19.000 -0.036 0.000 0.991 110 A HN 0.707 nan 8.150 nan 0.000 0.503 111 L N 2.724 123.932 121.223 -0.024 0.000 2.356 111 L HA 0.342 4.682 4.340 -0.000 0.000 0.277 111 L C 0.759 177.625 176.870 -0.007 0.000 0.996 111 L CA -0.502 54.329 54.840 -0.014 0.000 0.822 111 L CB 1.942 43.999 42.059 -0.003 0.000 1.256 111 L HN 0.816 nan 8.230 nan 0.000 0.413 112 S N 1.721 117.417 115.700 -0.007 0.000 2.580 112 S HA 0.103 4.573 4.470 -0.000 0.000 0.266 112 S C 1.080 175.678 174.600 -0.003 0.000 1.354 112 S CA -0.113 58.084 58.200 -0.005 0.000 1.008 112 S CB 0.745 63.942 63.200 -0.005 0.000 0.898 112 S HN 0.669 nan 8.310 nan 0.000 0.555 113 K N 2.298 122.696 120.400 -0.003 0.000 2.020 113 K HA 0.076 4.396 4.320 -0.000 0.000 0.206 113 K C 1.911 178.508 176.600 -0.005 0.000 1.038 113 K CA 0.613 56.898 56.287 -0.003 0.000 0.947 113 K CB -0.268 32.230 32.500 -0.003 0.000 0.744 113 K HN 0.517 nan 8.250 nan 0.000 0.442 114 K N 0.845 121.242 120.400 -0.005 0.000 2.137 114 K HA -0.039 4.281 4.320 -0.000 0.000 0.202 114 K C 0.590 177.186 176.600 -0.006 0.000 1.052 114 K CA 0.790 57.073 56.287 -0.006 0.000 0.961 114 K CB 0.007 32.504 32.500 -0.005 0.000 0.741 114 K HN 0.042 nan 8.250 nan 0.000 0.452 115 D N 1.274 121.671 120.400 -0.004 0.000 2.943 115 D HA 0.136 4.776 4.640 -0.000 0.000 0.249 115 D C 0.574 176.874 176.300 -0.000 0.000 1.231 115 D CA -0.117 53.881 54.000 -0.002 0.000 0.979 115 D CB -0.126 40.674 40.800 -0.001 0.000 1.053 115 D HN 0.078 nan 8.370 nan 0.000 0.504 116 I N 0.268 120.836 120.570 -0.003 0.000 2.494 116 I HA -0.073 4.097 4.170 -0.000 0.000 0.250 116 I C 1.705 177.827 176.117 0.008 0.000 1.112 116 I CA 0.601 61.902 61.300 0.001 0.000 1.438 116 I CB 0.463 38.460 38.000 -0.005 0.000 1.111 116 I HN 0.102 nan 8.210 nan 0.000 0.431 117 E N 0.682 120.880 120.200 -0.003 0.000 2.047 117 E HA -0.233 4.117 4.350 -0.000 0.000 0.191 117 E C 1.644 178.264 176.600 0.034 0.000 0.987 117 E CA 1.542 57.940 56.400 -0.003 0.000 0.799 117 E CB -0.098 29.582 29.700 -0.033 0.000 0.752 117 E HN 0.471 nan 8.360 nan 0.000 0.449 118 D N 0.985 121.400 120.400 0.025 0.000 2.123 118 D HA -0.158 4.482 4.640 -0.000 0.000 0.196 118 D C 1.470 177.796 176.300 0.042 0.000 0.992 118 D CA 1.118 55.139 54.000 0.036 0.000 0.833 118 D CB -0.321 40.492 40.800 0.021 0.000 0.954 118 D HN 0.099 nan 8.370 nan 0.000 0.455 119 D N 0.020 120.439 120.400 0.031 0.000 2.144 119 D HA -0.025 4.615 4.640 -0.000 0.000 0.200 119 D C 2.009 178.333 176.300 0.039 0.000 0.978 119 D CA 1.148 55.161 54.000 0.021 0.000 0.833 119 D CB -0.314 40.490 40.800 0.006 0.000 0.961 119 D HN 0.151 nan 8.370 nan 0.000 0.470 120 A N 0.658 123.527 122.820 0.081 0.000 1.933 120 A HA -0.226 4.094 4.320 -0.000 0.000 0.218 120 A C 2.086 179.807 177.584 0.227 0.000 1.175 120 A CA 1.349 53.484 52.037 0.163 0.000 0.628 120 A CB -0.537 18.607 19.000 0.239 0.000 0.814 120 A HN 0.212 nan 8.150 nan 0.000 0.444 121 Q N -0.651 119.289 119.800 0.234 0.000 2.084 121 Q HA -0.101 4.239 4.340 -0.000 0.000 0.202 121 Q C 2.466 178.512 176.000 0.075 0.000 0.978 121 Q CA 1.327 57.267 55.803 0.228 0.000 0.844 121 Q CB -0.394 28.458 28.738 0.191 0.000 0.898 121 Q HN 0.680 nan 8.270 nan 0.000 0.426 122 A N 1.183 124.029 122.820 0.044 0.000 1.902 122 A HA -0.198 4.122 4.320 -0.000 0.000 0.217 122 A C 2.070 179.636 177.584 -0.030 0.000 1.181 122 A CA 1.359 53.399 52.037 0.006 0.000 0.623 122 A CB -0.709 18.293 19.000 0.002 0.000 0.818 122 A HN 0.366 nan 8.150 nan 0.000 0.443 123 L N 0.194 121.389 121.223 -0.047 0.000 1.970 123 L HA -0.130 4.210 4.340 -0.000 0.000 0.212 123 L C 2.333 179.117 176.870 -0.142 0.000 1.071 123 L CA 2.352 57.135 54.840 -0.095 0.000 0.751 123 L CB -1.054 40.941 42.059 -0.106 0.000 0.889 123 L HN 0.139 nan 8.230 nan 0.000 0.432 124 V N -0.468 119.311 119.914 -0.224 0.000 2.343 124 V HA -0.261 3.859 4.120 -0.000 0.000 0.247 124 V C 2.631 178.587 176.094 -0.231 0.000 1.051 124 V CA 1.909 63.978 62.300 -0.386 0.000 1.036 124 V CB -0.708 30.660 31.823 -0.757 0.000 0.654 124 V HN 0.559 nan 8.190 nan 0.000 0.451 125 S N 0.302 115.929 115.700 -0.121 0.000 2.371 125 S HA -0.146 4.324 4.470 -0.000 0.000 0.224 125 S C 2.218 176.797 174.600 -0.036 0.000 1.029 125 S CA 1.559 59.731 58.200 -0.047 0.000 0.978 125 S CB -0.228 62.970 63.200 -0.004 0.000 0.833 125 S HN 0.816 nan 8.310 nan 0.000 0.466 126 S N 1.218 116.894 115.700 -0.039 0.000 2.395 126 S HA 0.133 4.603 4.470 -0.000 0.000 0.225 126 S C 1.509 176.103 174.600 -0.011 0.000 1.027 126 S CA 0.567 58.755 58.200 -0.019 0.000 0.965 126 S CB -0.146 63.042 63.200 -0.019 0.000 0.812 126 S HN 0.357 nan 8.310 nan 0.000 0.482 127 K N -0.065 120.321 120.400 -0.025 0.000 2.360 127 K HA 0.453 4.773 4.320 -0.000 0.000 0.196 127 K C -0.217 176.388 176.600 0.008 0.000 1.049 127 K CA 0.030 56.335 56.287 0.030 0.000 1.049 127 K CB 0.509 33.065 32.500 0.093 0.000 0.881 127 K HN 0.390 nan 8.250 nan 0.000 0.542 128 I N 1.269 121.784 120.570 -0.092 0.000 2.493 128 I HA 0.138 4.308 4.170 -0.000 0.000 0.298 128 I C -0.034 176.062 176.117 -0.035 0.000 0.998 128 I CA -0.976 60.237 61.300 -0.146 0.000 1.137 128 I CB 1.870 39.618 38.000 -0.420 0.000 1.310 128 I HN -0.002 nan 8.210 nan 0.000 0.445 129 Q N 4.603 124.428 119.800 0.042 0.000 2.308 129 Q HA -0.093 4.247 4.340 -0.000 0.000 0.313 129 Q C -0.286 175.808 176.000 0.158 0.000 1.075 129 Q CA 0.899 56.774 55.803 0.120 0.000 0.995 129 Q CB 0.180 29.044 28.738 0.211 0.000 1.107 129 Q HN 0.550 nan 8.270 nan 0.000 0.380 130 D N 1.684 122.174 120.400 0.151 0.000 3.059 130 D HA -0.217 4.423 4.640 -0.000 0.000 0.220 130 D C 0.895 177.352 176.300 0.263 0.000 1.169 130 D CA 0.880 54.998 54.000 0.196 0.000 0.902 130 D CB -1.396 39.557 40.800 0.255 0.000 1.116 130 D HN 0.869 nan 8.370 nan 0.000 0.417 131 G N 1.542 110.432 108.800 0.151 0.000 2.503 131 G HA2 -0.354 3.606 3.960 -0.000 0.000 0.221 131 G HA3 -0.354 3.606 3.960 -0.000 0.000 0.221 131 G C 1.446 176.452 174.900 0.176 0.000 1.131 131 G CA 1.440 46.604 45.100 0.106 0.000 0.756 131 G HN 0.551 nan 8.290 nan 0.000 0.572 132 E N 1.326 121.596 120.200 0.117 0.000 2.204 132 E HA -0.138 4.212 4.350 -0.000 0.000 0.195 132 E C 1.923 178.574 176.600 0.085 0.000 0.990 132 E CA 1.044 57.495 56.400 0.086 0.000 0.821 132 E CB -0.468 29.257 29.700 0.042 0.000 0.750 132 E HN 0.411 nan 8.360 nan 0.000 0.477 133 K N -0.216 120.233 120.400 0.082 0.000 2.362 133 K HA -0.034 4.286 4.320 -0.000 0.000 0.200 133 K C 0.034 176.570 176.600 -0.106 0.000 1.046 133 K CA 0.523 56.774 56.287 -0.060 0.000 0.952 133 K CB -0.087 32.317 32.500 -0.161 0.000 0.753 133 K HN 0.169 nan 8.250 nan 0.000 0.466 134 Y N 0.768 121.127 120.300 0.098 0.000 2.387 134 Y HA 0.293 4.843 4.550 -0.000 0.000 0.330 134 Y C 0.081 176.139 175.900 0.262 0.000 1.133 134 Y CA -0.737 57.478 58.100 0.192 0.000 1.152 134 Y CB 1.399 39.964 38.460 0.175 0.000 1.215 134 Y HN -0.284 nan 8.280 nan 0.000 0.466 135 K N 2.886 123.576 120.400 0.482 0.000 2.397 135 K HA 0.406 4.726 4.320 -0.000 0.000 0.253 135 K C -1.347 175.483 176.600 0.383 0.000 0.932 135 K CA -1.060 55.452 56.287 0.376 0.000 0.795 135 K CB 1.433 33.990 32.500 0.096 0.000 1.159 135 K HN 0.704 nan 8.250 nan 0.000 0.424 136 L N 5.430 126.700 121.223 0.078 0.000 2.601 136 L HA -0.054 4.286 4.340 -0.000 0.000 0.277 136 L C 0.605 177.419 176.870 -0.093 0.000 1.219 136 L CA 0.821 55.346 54.840 -0.525 0.000 0.915 136 L CB 0.307 42.067 42.059 -0.497 0.000 1.160 136 L HN 0.839 nan 8.230 nan 0.000 0.494 137 W N 5.619 126.625 121.300 -0.489 0.000 2.728 137 W HA 0.167 4.827 4.660 0.000 0.000 0.270 137 W C 0.078 176.354 176.519 -0.405 0.000 1.150 137 W CA -0.114 56.916 57.345 -0.526 0.000 1.518 137 W CB 0.506 29.312 29.460 -1.090 0.000 1.069 137 W HN 0.544 nan 8.180 nan 0.000 0.590 138 K N 1.298 121.434 120.400 -0.440 0.000 2.575 138 K HA 0.258 4.578 4.320 -0.000 0.000 0.255 138 K C -1.783 174.663 176.600 -0.257 0.000 0.953 138 K CA -0.413 55.609 56.287 -0.441 0.000 0.840 138 K CB 1.955 34.164 32.500 -0.485 0.000 1.303 138 K HN -0.235 nan 8.250 nan 0.000 0.438 139 V N 3.249 123.037 119.914 -0.210 0.000 2.432 139 V HA 0.253 4.373 4.120 -0.000 0.000 0.275 139 V C -0.305 175.732 176.094 -0.094 0.000 1.043 139 V CA -0.361 61.864 62.300 -0.126 0.000 0.925 139 V CB 1.340 33.103 31.823 -0.099 0.000 0.985 139 V HN 0.721 nan 8.190 nan 0.000 0.466 140 D N 4.143 124.513 120.400 -0.051 0.000 2.453 140 D HA 0.286 4.926 4.640 -0.000 0.000 0.238 140 D C 0.710 177.007 176.300 -0.005 0.000 1.088 140 D CA -0.471 53.513 54.000 -0.027 0.000 0.854 140 D CB 1.534 42.332 40.800 -0.003 0.000 1.076 140 D HN 0.460 nan 8.370 nan 0.000 0.533 141 K N 1.095 121.489 120.400 -0.010 0.000 2.062 141 K HA -0.085 4.235 4.320 -0.000 0.000 0.205 141 K C 1.982 178.590 176.600 0.013 0.000 1.051 141 K CA 0.991 57.278 56.287 0.000 0.000 0.941 141 K CB 0.104 32.600 32.500 -0.007 0.000 0.719 141 K HN 0.371 nan 8.250 nan 0.000 0.440 142 S N 1.796 117.504 115.700 0.013 0.000 2.345 142 S HA -0.091 4.379 4.470 -0.000 0.000 0.220 142 S C 1.756 176.377 174.600 0.035 0.000 1.031 142 S CA 0.878 59.090 58.200 0.021 0.000 0.996 142 S CB -0.256 62.955 63.200 0.018 0.000 0.882 142 S HN 0.183 nan 8.310 nan 0.000 0.445 143 K N 1.393 121.819 120.400 0.043 0.000 2.555 143 K HA 0.126 4.446 4.320 -0.000 0.000 0.193 143 K C -0.354 176.301 176.600 0.091 0.000 1.032 143 K CA 0.074 56.401 56.287 0.068 0.000 1.004 143 K CB -0.170 32.376 32.500 0.077 0.000 0.804 143 K HN 0.306 nan 8.250 nan 0.000 0.496 144 K N 2.096 122.538 120.400 0.071 0.000 3.730 144 K HA -0.218 4.102 4.320 -0.000 0.000 0.276 144 K C -0.654 176.018 176.600 0.119 0.000 0.904 144 K CA 1.139 57.475 56.287 0.083 0.000 0.741 144 K CB -1.668 30.882 32.500 0.083 0.000 1.542 144 K HN 0.599 nan 8.250 nan 0.000 0.446 145 E N -0.228 120.018 120.200 0.077 0.000 2.390 145 E HA 0.545 4.895 4.350 -0.000 0.000 0.280 145 E C -0.939 175.672 176.600 0.019 0.000 0.992 145 E CA -1.070 55.356 56.400 0.044 0.000 0.790 145 E CB 1.450 31.158 29.700 0.013 0.000 1.248 145 E HN 0.146 nan 8.360 nan 0.000 0.447 146 I N 2.179 122.765 120.570 0.027 0.000 2.433 146 I HA 0.455 4.625 4.170 -0.000 0.000 0.292 146 I C -0.392 175.771 176.117 0.078 0.000 1.001 146 I CA -0.996 60.318 61.300 0.024 0.000 1.119 146 I CB 1.582 39.628 38.000 0.076 0.000 1.289 146 I HN 0.433 nan 8.210 nan 0.000 0.438 147 I N 5.412 125.967 120.570 -0.024 0.000 2.474 147 I HA 0.426 4.596 4.170 -0.000 0.000 0.294 147 I C -1.083 174.997 176.117 -0.061 0.000 1.005 147 I CA -0.496 60.849 61.300 0.075 0.000 1.113 147 I CB 1.609 39.660 38.000 0.085 0.000 1.289 147 I HN 0.306 nan 8.210 nan 0.000 0.436 148 F N 5.130 125.130 119.950 0.082 0.000 2.495 148 F HA 0.544 5.071 4.527 0.000 0.000 0.327 148 F C -0.381 175.650 175.800 0.386 0.000 1.103 148 F CA -0.608 57.496 58.000 0.173 0.000 0.949 148 F CB 1.434 40.529 39.000 0.159 0.000 1.142 148 F HN 0.110 nan 8.300 nan 0.000 0.457 149 F N 1.273 121.480 119.950 0.428 0.000 2.450 149 F HA 0.389 4.916 4.527 -0.000 0.000 0.332 149 F C 0.410 176.399 175.800 0.314 0.000 1.093 149 F CA -1.527 56.636 58.000 0.273 0.000 1.003 149 F CB 1.376 40.384 39.000 0.014 0.000 1.151 149 F HN 0.437 nan 8.300 nan 0.000 0.474 150 Q N 1.034 121.033 119.800 0.331 0.000 2.454 150 Q HA 0.369 4.709 4.340 -0.000 0.000 0.247 150 Q C -0.226 175.783 176.000 0.015 0.000 1.028 150 Q CA -0.068 55.672 55.803 -0.105 0.000 0.910 150 Q CB 0.933 29.503 28.738 -0.280 0.000 1.276 150 Q HN 0.846 nan 8.270 nan 0.000 0.489 151 T N 0.008 114.517 114.554 -0.075 0.000 2.942 151 T HA 0.499 4.849 4.350 -0.000 0.000 0.289 151 T C -1.458 173.182 174.700 -0.099 0.000 1.044 151 T CA -0.682 61.386 62.100 -0.053 0.000 1.023 151 T CB 1.172 69.977 68.868 -0.105 0.000 1.123 151 T HN 0.579 nan 8.240 nan 0.000 0.512 152 Y N 0.326 120.490 120.300 -0.227 0.000 2.373 152 Y HA 0.407 4.957 4.550 -0.000 0.000 0.336 152 Y C 0.256 176.080 175.900 -0.126 0.000 0.979 152 Y CA -0.802 57.052 58.100 -0.410 0.000 1.080 152 Y CB 1.339 39.390 38.460 -0.681 0.000 1.190 152 Y HN 1.043 nan 8.280 nan 0.000 0.446 153 E N 4.053 123.799 120.200 -0.758 0.000 2.403 153 E HA -0.269 4.081 4.350 -0.000 0.000 0.241 153 E C 0.879 177.311 176.600 -0.280 0.000 1.201 153 E CA 1.032 57.144 56.400 -0.479 0.000 0.721 153 E CB -1.348 28.082 29.700 -0.450 0.000 1.245 153 E HN 1.274 nan 8.360 nan 0.000 0.392 154 G N 0.502 109.121 108.800 -0.303 0.000 2.176 154 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.252 154 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.252 154 G C -0.166 174.417 174.900 -0.529 0.000 1.024 154 G CA 0.663 45.542 45.100 -0.369 0.000 0.755 154 G HN 0.541 nan 8.290 nan 0.000 0.507 155 H N -1.404 117.648 119.070 -0.030 0.000 2.717 155 H HA 0.361 4.917 4.556 -0.000 0.000 0.366 155 H C -0.027 175.265 175.328 -0.059 0.000 1.132 155 H CA -0.963 55.087 56.048 0.003 0.000 1.180 155 H CB 1.052 30.918 29.762 0.174 0.000 1.678 155 H HN 0.213 nan 8.280 nan 0.000 0.537 156 Y N 1.155 121.423 120.300 -0.053 0.000 2.702 156 Y HA -0.036 4.514 4.550 -0.000 0.000 0.336 156 Y C 1.279 176.969 175.900 -0.350 0.000 1.235 156 Y CA 0.097 58.015 58.100 -0.303 0.000 1.492 156 Y CB 0.437 38.424 38.460 -0.789 0.000 1.308 156 Y HN 0.380 nan 8.280 nan 0.000 0.589 157 I N 5.286 125.823 120.570 -0.056 0.000 2.241 157 I HA 0.051 4.221 4.170 -0.000 0.000 0.294 157 I C -0.701 175.198 176.117 -0.363 0.000 1.145 157 I CA -0.370 60.860 61.300 -0.117 0.000 1.261 157 I CB -0.481 37.483 38.000 -0.060 0.000 1.475 157 I HN 0.497 nan 8.210 nan 0.000 0.533 158 Y N 5.730 125.893 120.300 -0.227 0.000 2.721 158 Y HA 0.029 4.579 4.550 -0.000 0.000 0.329 158 Y C 0.955 176.507 175.900 -0.580 0.000 1.211 158 Y CA 0.158 57.971 58.100 -0.480 0.000 1.512 158 Y CB 0.315 38.623 38.460 -0.252 0.000 1.249 158 Y HN 0.540 nan 8.280 nan 0.000 0.549 159 Q N 1.635 120.953 119.800 -0.804 0.000 2.615 159 Q HA 0.558 4.898 4.340 -0.000 0.000 0.298 159 Q C -1.552 174.251 176.000 -0.328 0.000 1.023 159 Q CA -1.553 53.932 55.803 -0.531 0.000 0.768 159 Q CB 2.047 30.443 28.738 -0.570 0.000 1.500 159 Q HN 0.458 nan 8.270 nan 0.000 0.441 160 K N 0.692 121.015 120.400 -0.129 0.000 2.144 160 K HA 0.287 4.607 4.320 -0.000 0.000 0.270 160 K C 0.141 176.787 176.600 0.077 0.000 1.005 160 K CA 0.090 56.383 56.287 0.009 0.000 0.932 160 K CB 0.975 33.487 32.500 0.019 0.000 1.021 160 K HN 0.769 nan 8.250 nan 0.000 0.462 161 T N -2.059 112.589 114.554 0.157 0.000 3.214 161 T HA 0.105 4.455 4.350 -0.000 0.000 0.264 161 T C 0.171 174.953 174.700 0.135 0.000 1.012 161 T CA -0.334 61.884 62.100 0.195 0.000 0.901 161 T CB -0.004 69.026 68.868 0.269 0.000 1.070 161 T HN 0.377 nan 8.240 nan 0.000 0.561 162 D N 2.551 123.011 120.400 0.100 0.000 2.197 162 D HA 0.089 4.729 4.640 -0.000 0.000 0.212 162 D C 0.780 177.126 176.300 0.076 0.000 0.963 162 D CA 0.765 54.813 54.000 0.080 0.000 0.864 162 D CB 0.119 40.957 40.800 0.063 0.000 1.009 162 D HN 0.770 nan 8.370 nan 0.000 0.479 163 N N -0.878 117.865 118.700 0.071 0.000 2.416 163 N HA 0.355 5.095 4.740 -0.000 0.000 0.276 163 N C -2.597 172.953 175.510 0.065 0.000 1.261 163 N CA -1.209 51.879 53.050 0.063 0.000 0.790 163 N CB 2.306 40.822 38.487 0.048 0.000 1.554 163 N HN -0.375 nan 8.380 nan 0.000 0.481 164 P HA 0.035 nan 4.420 nan 0.000 0.229 164 P C 0.656 177.986 177.300 0.050 0.000 1.160 164 P CA 0.616 63.755 63.100 0.064 0.000 0.777 164 P CB 0.196 31.933 31.700 0.062 0.000 0.814 165 S N -0.503 115.221 115.700 0.041 0.000 2.351 165 S HA -0.114 4.356 4.470 -0.000 0.000 0.220 165 S C 1.160 175.774 174.600 0.023 0.000 1.035 165 S CA 1.093 59.312 58.200 0.031 0.000 1.031 165 S CB -1.032 62.185 63.200 0.028 0.000 0.928 165 S HN 0.243 nan 8.310 nan 0.000 0.433 169 G N 2.885 111.727 108.800 0.070 0.000 3.982 169 G HA2 0.561 4.521 3.960 -0.000 0.000 0.274 169 G HA3 0.561 4.521 3.960 -0.000 0.000 0.274 169 G C -1.117 173.985 174.900 0.336 0.000 1.847 169 G CA -0.121 45.079 45.100 0.166 0.000 0.608 169 G HN 0.263 nan 8.290 nan 0.000 0.407 170 Q N -0.377 119.675 119.800 0.420 0.000 2.495 170 Q HA 0.731 5.071 4.340 -0.000 0.000 0.287 170 Q C -1.275 174.882 176.000 0.261 0.000 1.078 170 Q CA -1.127 54.953 55.803 0.462 0.000 0.793 170 Q CB 3.535 32.487 28.738 0.356 0.000 1.459 170 Q HN 0.160 nan 8.270 nan 0.000 0.422 171 V N 1.340 121.328 119.914 0.123 0.000 2.483 171 V HA 0.404 4.524 4.120 -0.000 0.000 0.297 171 V C -0.940 175.220 176.094 0.110 0.000 1.027 171 V CA -0.695 61.548 62.300 -0.096 0.000 0.855 171 V CB 1.884 33.356 31.823 -0.585 0.000 0.995 171 V HN 0.500 nan 8.190 nan 0.000 0.424 172 V N 6.436 126.396 119.914 0.076 0.000 2.326 172 V HA 0.432 4.552 4.120 -0.000 0.000 0.281 172 V C -0.050 175.983 176.094 -0.101 0.000 1.015 172 V CA -0.431 61.877 62.300 0.014 0.000 0.823 172 V CB 1.507 33.301 31.823 -0.049 0.000 1.009 172 V HN 0.652 nan 8.190 nan 0.000 0.436 173 L N 5.239 126.455 121.223 -0.012 0.000 2.349 173 L HA 0.487 4.827 4.340 -0.000 0.000 0.275 173 L C 0.015 176.823 176.870 -0.104 0.000 1.115 173 L CA -0.319 54.540 54.840 0.032 0.000 0.820 173 L CB 0.392 42.525 42.059 0.123 0.000 1.135 173 L HN 0.560 nan 8.230 nan 0.000 0.445 174 H N 4.396 123.569 119.070 0.172 0.000 2.466 174 H HA 0.553 5.109 4.556 -0.000 0.000 0.338 174 H C -0.426 174.969 175.328 0.113 0.000 1.091 174 H CA -0.477 55.645 56.048 0.123 0.000 1.207 174 H CB 1.827 31.648 29.762 0.098 0.000 1.466 174 H HN 0.393 nan 8.280 nan 0.000 0.493 175 L N 2.049 123.392 121.223 0.200 0.000 2.313 175 L HA 0.499 4.839 4.340 -0.000 0.000 0.268 175 L C 0.135 177.067 176.870 0.103 0.000 1.010 175 L CA -1.031 53.886 54.840 0.129 0.000 0.814 175 L CB 1.468 43.579 42.059 0.088 0.000 1.304 175 L HN 0.429 nan 8.230 nan 0.000 0.441 176 N N -0.772 117.972 118.700 0.073 0.000 2.324 176 N HA 0.631 5.371 4.740 -0.000 0.000 0.285 176 N C -0.159 175.374 175.510 0.038 0.000 1.076 176 N CA 0.820 53.901 53.050 0.052 0.000 0.864 176 N CB 2.211 40.725 38.487 0.045 0.000 1.632 176 N HN 0.948 nan 8.380 nan 0.000 0.478 177 G N 2.525 111.342 108.800 0.030 0.000 2.650 177 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.264 177 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.264 177 G C -0.898 174.013 174.900 0.018 0.000 1.263 177 G CA -0.251 44.862 45.100 0.021 0.000 0.960 177 G HN 0.624 nan 8.290 nan 0.000 0.548 178 K N 2.388 122.797 120.400 0.015 0.000 2.219 178 K HA 0.245 4.565 4.320 -0.000 0.000 0.280 178 K C 0.001 176.609 176.600 0.014 0.000 1.104 178 K CA -0.223 56.071 56.287 0.012 0.000 0.925 178 K CB -0.033 32.471 32.500 0.007 0.000 1.261 178 K HN 0.484 nan 8.250 nan 0.000 0.445 179 N N 3.414 122.125 118.700 0.017 0.000 2.777 179 N HA -0.215 4.525 4.740 -0.000 0.000 0.301 179 N C -1.133 174.386 175.510 0.015 0.000 1.107 179 N CA 1.233 54.294 53.050 0.019 0.000 0.790 179 N CB -0.522 37.971 38.487 0.011 0.000 0.980 179 N HN 0.601 nan 8.380 nan 0.000 0.584 180 E N -0.457 119.759 120.200 0.026 0.000 2.274 180 E HA 0.318 4.668 4.350 -0.000 0.000 0.269 180 E C -0.684 175.945 176.600 0.048 0.000 0.891 180 E CA -0.719 55.692 56.400 0.018 0.000 0.784 180 E CB 1.835 31.545 29.700 0.016 0.000 1.225 180 E HN 0.036 nan 8.360 nan 0.000 0.412 181 V N 4.398 124.332 119.914 0.032 0.000 2.421 181 V HA -0.017 4.103 4.120 -0.000 0.000 0.271 181 V C 0.881 177.092 176.094 0.194 0.000 1.031 181 V CA 0.311 62.677 62.300 0.110 0.000 1.032 181 V CB 0.713 32.583 31.823 0.077 0.000 1.009 181 V HN 0.650 nan 8.190 nan 0.000 0.477 182 V N 3.437 123.511 119.914 0.267 0.000 2.672 182 V HA 0.111 4.231 4.120 -0.000 0.000 0.242 182 V C 0.972 177.284 176.094 0.364 0.000 1.059 182 V CA 1.204 63.672 62.300 0.280 0.000 1.081 182 V CB 0.330 32.249 31.823 0.159 0.000 0.752 182 V HN 0.893 nan 8.190 nan 0.000 0.472 183 S N -0.111 115.774 115.700 0.309 0.000 2.806 183 S HA 0.800 5.270 4.470 -0.000 0.000 0.306 183 S C -1.174 173.605 174.600 0.298 0.000 1.167 183 S CA -0.546 57.742 58.200 0.147 0.000 0.847 183 S CB 2.338 65.547 63.200 0.017 0.000 1.216 183 S HN 0.579 nan 8.310 nan 0.000 0.532 184 Y N -1.318 119.005 120.300 0.037 0.000 2.592 184 Y HA 0.741 5.291 4.550 -0.000 0.000 0.334 184 Y C -2.034 173.867 175.900 0.000 0.000 1.136 184 Y CA -1.101 57.023 58.100 0.041 0.000 1.042 184 Y CB 0.599 39.040 38.460 -0.031 0.000 1.325 184 Y HN 0.533 nan 8.280 nan 0.000 0.457 185 D N 2.409 122.908 120.400 0.165 0.000 2.163 185 D HA 0.328 4.968 4.640 -0.000 0.000 0.248 185 D C -1.183 175.206 176.300 0.149 0.000 1.035 185 D CA -0.315 53.734 54.000 0.082 0.000 0.872 185 D CB 2.149 43.027 40.800 0.129 0.000 1.183 185 D HN 0.693 nan 8.370 nan 0.000 0.445 186 Q N 0.636 120.477 119.800 0.068 0.000 2.331 186 Q HA 0.522 4.862 4.340 -0.000 0.000 0.272 186 Q C -1.418 174.652 176.000 0.117 0.000 1.062 186 Q CA -0.675 55.179 55.803 0.084 0.000 0.806 186 Q CB 1.857 30.648 28.738 0.088 0.000 1.312 186 Q HN 0.590 nan 8.270 nan 0.000 0.431 187 T N -0.433 114.258 114.554 0.229 0.000 2.906 187 T HA 0.801 5.151 4.350 -0.000 0.000 0.295 187 T C -0.707 174.231 174.700 0.396 0.000 1.061 187 T CA -0.597 61.687 62.100 0.306 0.000 1.000 187 T CB 2.031 71.022 68.868 0.204 0.000 1.103 187 T HN 0.429 nan 8.240 nan 0.000 0.486 188 T N 2.237 116.986 114.554 0.324 0.000 3.032 188 T HA 0.501 4.851 4.350 -0.000 0.000 0.312 188 T C -0.663 174.057 174.700 0.034 0.000 1.078 188 T CA -0.728 61.520 62.100 0.247 0.000 1.028 188 T CB 1.049 70.105 68.868 0.314 0.000 1.091 188 T HN 0.645 nan 8.240 nan 0.000 0.457 189 L N 3.277 124.485 121.223 -0.024 0.000 2.325 189 L HA 0.699 5.039 4.340 -0.000 0.000 0.279 189 L C 0.511 177.247 176.870 -0.222 0.000 1.054 189 L CA -0.657 54.062 54.840 -0.200 0.000 0.804 189 L CB 1.224 43.099 42.059 -0.307 0.000 1.200 189 L HN 0.791 nan 8.230 nan 0.000 0.436 190 E N -0.221 119.763 120.200 -0.360 0.000 2.445 190 E HA 0.410 4.760 4.350 -0.000 0.000 0.273 190 E C -0.820 175.581 176.600 -0.333 0.000 0.961 190 E CA -1.025 55.231 56.400 -0.240 0.000 0.807 190 E CB 1.441 31.047 29.700 -0.156 0.000 1.362 190 E HN 0.402 nan 8.360 nan 0.000 0.453 191 T N 0.638 115.110 114.554 -0.136 0.000 3.626 191 T HA -0.218 4.132 4.350 -0.000 0.000 0.393 191 T C -0.479 174.126 174.700 -0.158 0.000 0.765 191 T CA 0.664 62.701 62.100 -0.105 0.000 2.006 191 T CB -1.937 66.858 68.868 -0.123 0.000 1.739 191 T HN 0.332 nan 8.240 nan 0.000 0.720 192 F N 1.419 121.321 119.950 -0.080 0.000 2.553 192 F HA 0.388 4.915 4.527 -0.000 0.000 0.356 192 F C 1.242 176.979 175.800 -0.105 0.000 1.142 192 F CA 0.246 58.171 58.000 -0.125 0.000 1.322 192 F CB 0.648 39.610 39.000 -0.063 0.000 1.126 192 F HN 0.124 nan 8.300 nan 0.000 0.599 193 K N 2.276 122.691 120.400 0.024 0.000 2.525 193 K HA 0.288 4.608 4.320 -0.000 0.000 0.254 193 K C -1.409 175.154 176.600 -0.062 0.000 0.934 193 K CA -0.996 55.278 56.287 -0.022 0.000 0.802 193 K CB 2.135 34.603 32.500 -0.053 0.000 1.295 193 K HN 0.491 nan 8.250 nan 0.000 0.433 194 Q N 2.724 122.476 119.800 -0.081 0.000 2.296 194 Q HA 0.266 4.606 4.340 -0.000 0.000 0.257 194 Q C 0.642 176.616 176.000 -0.042 0.000 0.942 194 Q CA -0.221 55.512 55.803 -0.116 0.000 0.939 194 Q CB 1.045 29.578 28.738 -0.341 0.000 1.198 194 Q HN 0.724 nan 8.270 nan 0.000 0.429 195 I N -1.074 119.503 120.570 0.011 0.000 3.939 195 I HA 0.211 4.381 4.170 -0.000 0.000 0.313 195 I C 0.160 176.314 176.117 0.061 0.000 1.274 195 I CA 0.206 61.519 61.300 0.022 0.000 1.301 195 I CB 0.770 38.772 38.000 0.003 0.000 1.105 195 I HN 0.459 nan 8.210 nan 0.000 0.427 196 Q N 2.821 122.692 119.800 0.119 0.000 2.487 196 Q HA 0.244 4.584 4.340 -0.000 0.000 0.234 196 Q C -1.284 174.838 176.000 0.203 0.000 0.828 196 Q CA -0.657 55.224 55.803 0.130 0.000 0.907 196 Q CB 1.653 30.443 28.738 0.086 0.000 1.462 196 Q HN 0.415 nan 8.270 nan 0.000 0.442 197 K N 1.807 122.354 120.400 0.244 0.000 2.295 197 K HA 0.439 4.759 4.320 -0.000 0.000 0.270 197 K C -0.468 176.165 176.600 0.056 0.000 1.011 197 K CA -0.005 56.416 56.287 0.222 0.000 0.953 197 K CB 1.265 33.930 32.500 0.275 0.000 0.956 197 K HN 0.413 nan 8.250 nan 0.000 0.477 198 E N 0.700 120.873 120.200 -0.046 0.000 2.423 198 E HA 0.178 4.528 4.350 -0.000 0.000 0.280 198 E C -1.583 174.978 176.600 -0.066 0.000 1.030 198 E CA -0.857 55.525 56.400 -0.030 0.000 0.812 198 E CB 2.173 31.875 29.700 0.004 0.000 1.313 198 E HN 0.616 nan 8.360 nan 0.000 0.456 199 S N 1.630 117.311 115.700 -0.032 0.000 2.474 199 S HA 0.359 4.829 4.470 -0.000 0.000 0.276 199 S C -0.236 174.359 174.600 -0.008 0.000 1.227 199 S CA -0.454 57.730 58.200 -0.027 0.000 1.050 199 S CB -0.038 63.156 63.200 -0.011 0.000 0.939 199 S HN 0.260 nan 8.310 nan 0.000 0.490 200 L N 5.357 126.579 121.223 -0.001 0.000 2.416 200 L HA 0.574 4.914 4.340 -0.000 0.000 0.262 200 L C 0.583 177.525 176.870 0.120 0.000 1.093 200 L CA -1.007 53.871 54.840 0.063 0.000 0.801 200 L CB 0.764 42.858 42.059 0.060 0.000 1.191 200 L HN 0.632 nan 8.230 nan 0.000 0.459 201 I N -1.806 118.885 120.570 0.202 0.000 2.662 201 I HA 0.355 4.525 4.170 -0.000 0.000 0.291 201 I C 0.680 176.935 176.117 0.231 0.000 1.046 201 I CA -0.531 60.872 61.300 0.172 0.000 1.361 201 I CB 1.379 39.463 38.000 0.140 0.000 1.429 201 I HN 0.679 nan 8.210 nan 0.000 0.558 202 T N 1.243 115.830 114.554 0.055 0.000 2.860 202 T HA 0.248 4.598 4.350 -0.000 0.000 0.299 202 T C 0.252 174.751 174.700 -0.335 0.000 1.045 202 T CA -0.501 61.564 62.100 -0.059 0.000 1.071 202 T CB 0.644 69.465 68.868 -0.078 0.000 0.985 202 T HN 0.773 nan 8.240 nan 0.000 0.537 206 A N 1.518 124.226 122.820 -0.187 0.000 1.917 206 A HA -0.157 4.163 4.320 -0.000 0.000 0.219 206 A C 2.285 179.800 177.584 -0.115 0.000 1.182 206 A CA 2.353 54.311 52.037 -0.132 0.000 0.633 206 A CB -0.744 18.088 19.000 -0.280 0.000 0.819 206 A HN 0.167 nan 8.150 nan 0.000 0.448 207 V N -0.222 119.583 119.914 -0.181 0.000 2.323 207 V HA -0.234 3.886 4.120 -0.000 0.000 0.244 207 V C 2.370 178.398 176.094 -0.111 0.000 1.041 207 V CA 2.145 64.351 62.300 -0.156 0.000 1.025 207 V CB -0.868 30.815 31.823 -0.233 0.000 0.656 207 V HN 0.634 nan 8.190 nan 0.000 0.451 208 E N -0.174 119.949 120.200 -0.129 0.000 2.118 208 E HA -0.264 4.086 4.350 -0.000 0.000 0.195 208 E C 2.112 178.749 176.600 0.062 0.000 0.992 208 E CA 1.345 57.722 56.400 -0.039 0.000 0.804 208 E CB -0.208 29.445 29.700 -0.077 0.000 0.741 208 E HN 0.388 nan 8.360 nan 0.000 0.458 209 L N 0.923 122.153 121.223 0.012 0.000 2.017 209 L HA -0.166 4.174 4.340 -0.000 0.000 0.208 209 L C 2.041 178.954 176.870 0.072 0.000 1.073 209 L CA 1.475 56.351 54.840 0.060 0.000 0.745 209 L CB -0.396 41.679 42.059 0.025 0.000 0.894 209 L HN 0.130 nan 8.230 nan 0.000 0.432 210 L N -1.825 119.382 121.223 -0.026 0.000 1.990 210 L HA -0.311 4.029 4.340 -0.000 0.000 0.213 210 L C 2.532 179.350 176.870 -0.087 0.000 1.072 210 L CA 1.976 56.726 54.840 -0.149 0.000 0.755 210 L CB -0.889 40.980 42.059 -0.316 0.000 0.889 210 L HN 0.344 nan 8.230 nan 0.000 0.432 211 Y N -0.379 119.852 120.300 -0.114 0.000 2.081 211 Y HA -0.396 4.154 4.550 -0.000 0.000 0.280 211 Y C 2.658 178.546 175.900 -0.020 0.000 1.163 211 Y CA 1.915 59.972 58.100 -0.071 0.000 1.135 211 Y CB -0.742 37.692 38.460 -0.043 0.000 0.970 211 Y HN 0.182 nan 8.280 nan 0.000 0.498 212 Y N 1.259 121.538 120.300 -0.036 0.000 2.193 212 Y HA -0.293 4.257 4.550 0.000 0.000 0.285 212 Y C 1.856 177.661 175.900 -0.159 0.000 1.166 212 Y CA 2.332 60.375 58.100 -0.095 0.000 1.181 212 Y CB -0.444 38.008 38.460 -0.015 0.000 0.976 212 Y HN 0.332 nan 8.280 nan 0.000 0.520 213 Q N -0.051 119.644 119.800 -0.176 0.000 2.280 213 Q HA 0.015 4.355 4.340 -0.000 0.000 0.202 213 Q C 0.239 176.095 176.000 -0.240 0.000 0.903 213 Q CA 0.601 56.262 55.803 -0.236 0.000 0.948 213 Q CB -0.012 28.682 28.738 -0.073 0.000 1.058 213 Q HN 0.535 nan 8.270 nan 0.000 0.493 214 N N 0.435 118.949 118.700 -0.310 0.000 2.829 214 N HA -0.160 4.580 4.740 -0.000 0.000 0.250 214 N C 0.612 176.014 175.510 -0.179 0.000 1.090 214 N CA 0.609 53.492 53.050 -0.279 0.000 0.781 214 N CB -0.591 37.761 38.487 -0.225 0.000 1.124 214 N HN 0.198 nan 8.380 nan 0.000 0.559 215 Q N -0.334 119.355 119.800 -0.185 0.000 2.331 215 Q HA 0.202 4.542 4.340 -0.000 0.000 0.203 215 Q C 0.487 176.434 176.000 -0.089 0.000 0.944 215 Q CA 0.650 56.368 55.803 -0.142 0.000 0.892 215 Q CB 0.425 28.923 28.738 -0.401 0.000 0.983 215 Q HN 0.562 nan 8.270 nan 0.000 0.482 216 L N 1.495 122.658 121.223 -0.099 0.000 2.289 216 L HA 0.298 4.638 4.340 -0.000 0.000 0.285 216 L C 0.215 177.082 176.870 -0.004 0.000 1.049 216 L CA -0.586 54.254 54.840 0.000 0.000 0.804 216 L CB 0.962 43.083 42.059 0.102 0.000 1.195 216 L HN -0.233 nan 8.230 nan 0.000 0.428 217 K N 1.593 121.957 120.400 -0.061 0.000 2.107 217 K HA 0.207 4.527 4.320 -0.000 0.000 0.251 217 K C -0.001 176.605 176.600 0.009 0.000 1.012 217 K CA -0.370 55.850 56.287 -0.112 0.000 0.920 217 K CB 0.650 32.911 32.500 -0.398 0.000 1.033 217 K HN 0.421 nan 8.250 nan 0.000 0.478 218 E N 0.659 120.891 120.200 0.053 0.000 2.425 218 E HA -0.079 4.271 4.350 -0.000 0.000 0.258 218 E C -0.507 176.219 176.600 0.209 0.000 1.151 218 E CA 0.389 56.854 56.400 0.108 0.000 0.958 218 E CB 0.065 29.864 29.700 0.164 0.000 0.968 218 E HN 0.462 nan 8.360 nan 0.000 0.451 219 Y N -1.054 119.318 120.300 0.121 0.000 3.617 219 Y HA -0.289 4.261 4.550 0.000 0.000 0.215 219 Y C 0.183 176.154 175.900 0.117 0.000 1.178 219 Y CA 0.464 58.629 58.100 0.109 0.000 1.517 219 Y CB -2.072 36.425 38.460 0.060 0.000 1.457 219 Y HN 0.230 nan 8.280 nan 0.000 0.615 220 S N -1.428 114.395 115.700 0.206 0.000 2.646 220 S HA 0.725 5.195 4.470 -0.000 0.000 0.276 220 S C 0.292 174.986 174.600 0.156 0.000 1.222 220 S CA -0.799 57.526 58.200 0.209 0.000 1.014 220 S CB 2.255 65.574 63.200 0.197 0.000 0.991 220 S HN 0.165 nan 8.310 nan 0.000 0.533 221 T N 1.510 116.152 114.554 0.148 0.000 2.807 221 T HA 0.401 4.751 4.350 -0.000 0.000 0.279 221 T C -0.477 174.291 174.700 0.113 0.000 0.993 221 T CA -0.574 61.592 62.100 0.110 0.000 0.970 221 T CB 1.225 70.143 68.868 0.083 0.000 0.950 221 T HN 0.431 nan 8.240 nan 0.000 0.441 222 V N 5.595 125.579 119.914 0.117 0.000 2.338 222 V HA 0.142 4.262 4.120 -0.000 0.000 0.255 222 V C 1.413 177.566 176.094 0.098 0.000 1.082 222 V CA -0.319 62.050 62.300 0.115 0.000 0.951 222 V CB 0.399 32.296 31.823 0.124 0.000 1.102 222 V HN 0.759 nan 8.190 nan 0.000 0.489 223 K N 2.615 123.065 120.400 0.084 0.000 2.155 223 K HA 0.032 4.352 4.320 -0.000 0.000 0.203 223 K C 0.843 177.499 176.600 0.094 0.000 1.052 223 K CA 0.954 57.286 56.287 0.075 0.000 0.948 223 K CB 0.157 32.689 32.500 0.053 0.000 0.728 223 K HN 0.806 nan 8.250 nan 0.000 0.448 224 S N -1.814 113.954 115.700 0.113 0.000 2.587 224 S HA 0.289 4.759 4.470 -0.000 0.000 0.269 224 S C -1.277 173.417 174.600 0.156 0.000 1.154 224 S CA -1.148 57.136 58.200 0.139 0.000 0.824 224 S CB 1.673 64.977 63.200 0.174 0.000 1.118 224 S HN 0.147 nan 8.310 nan 0.000 0.462 225 C N 2.781 122.183 119.300 0.170 0.000 2.949 225 C HA 0.665 5.125 4.460 -0.000 0.000 0.306 225 C C -0.974 174.251 174.990 0.392 0.000 1.045 225 C CA -0.472 58.666 59.018 0.200 0.000 1.414 225 C CB -0.609 27.116 27.740 -0.024 0.000 1.854 225 C HN 0.788 nan 8.230 nan 0.000 0.487 226 K N 3.183 123.881 120.400 0.497 0.000 2.098 226 K HA 0.447 4.767 4.320 -0.000 0.000 0.258 226 K C -0.714 176.306 176.600 0.700 0.000 0.973 226 K CA -0.297 56.346 56.287 0.594 0.000 0.898 226 K CB 1.812 34.650 32.500 0.562 0.000 1.057 226 K HN 0.690 nan 8.250 nan 0.000 0.447 227 F N -0.099 120.086 119.950 0.392 0.000 2.397 227 F HA 0.570 5.097 4.527 -0.000 0.000 0.331 227 F C 0.573 176.395 175.800 0.036 0.000 1.090 227 F CA 0.520 58.472 58.000 -0.081 0.000 1.065 227 F CB 1.458 40.212 39.000 -0.409 0.000 1.184 227 F HN 0.665 nan 8.300 nan 0.000 0.499 228 G N 2.618 110.758 108.800 -1.100 0.000 2.348 228 G HA2 0.311 4.271 3.960 -0.000 0.000 0.296 228 G HA3 0.311 4.271 3.960 -0.000 0.000 0.296 228 G C -2.408 171.937 174.900 -0.926 0.000 1.258 228 G CA -0.770 43.922 45.100 -0.681 0.000 0.868 228 G HN 0.556 nan 8.290 nan 0.000 0.488 229 Y N -1.030 119.137 120.300 -0.221 0.000 2.545 229 Y HA 0.679 5.229 4.550 -0.000 0.000 0.348 229 Y C 0.291 176.153 175.900 -0.064 0.000 1.002 229 Y CA -0.762 57.235 58.100 -0.171 0.000 1.039 229 Y CB 2.595 40.961 38.460 -0.158 0.000 1.271 229 Y HN 0.714 nan 8.280 nan 0.000 0.467 230 V N -0.655 119.311 119.914 0.087 0.000 2.962 230 V HA 0.977 5.097 4.120 -0.000 0.000 0.313 230 V C -0.426 175.667 176.094 -0.001 0.000 1.099 230 V CA -1.320 60.995 62.300 0.025 0.000 0.971 230 V CB 1.430 33.261 31.823 0.014 0.000 1.028 230 V HN 0.975 nan 8.190 nan 0.000 0.430 231 A N 2.283 125.076 122.820 -0.044 0.000 2.454 231 A HA 0.392 4.712 4.320 -0.000 0.000 0.260 231 A C 0.802 178.360 177.584 -0.044 0.000 1.106 231 A CA -0.063 51.930 52.037 -0.074 0.000 0.780 231 A CB 0.447 19.392 19.000 -0.093 0.000 1.044 231 A HN 1.017 nan 8.150 nan 0.000 0.498 232 Q N 0.453 120.208 119.800 -0.074 0.000 2.096 232 Q HA 0.109 4.449 4.340 -0.000 0.000 0.197 232 Q C -0.431 175.683 176.000 0.189 0.000 0.964 232 Q CA 1.787 57.619 55.803 0.047 0.000 0.838 232 Q CB 0.037 28.812 28.738 0.062 0.000 0.906 232 Q HN 0.937 nan 8.270 nan 0.000 0.444 233 Y N -4.319 115.969 120.300 -0.019 0.000 2.972 233 Y HA 0.431 4.981 4.550 -0.000 0.000 0.387 233 Y C -3.195 172.687 175.900 -0.029 0.000 1.212 233 Y CA -2.210 55.878 58.100 -0.020 0.000 1.147 233 Y CB 0.085 38.537 38.460 -0.014 0.000 1.561 233 Y HN -0.233 nan 8.280 nan 0.000 0.454 234 P HA 0.666 nan 4.420 nan 0.000 0.288 234 P C -1.412 175.939 177.300 0.085 0.000 1.300 234 P CA -0.620 62.470 63.100 -0.016 0.000 0.910 234 P CB 2.871 34.583 31.700 0.019 0.000 1.256 235 L N 0.614 121.835 121.223 -0.004 0.000 2.420 235 L HA 0.230 4.570 4.340 -0.000 0.000 0.260 235 L C -0.147 176.716 176.870 -0.011 0.000 1.508 235 L CA 0.026 54.887 54.840 0.035 0.000 0.835 235 L CB 0.282 42.369 42.059 0.046 0.000 1.018 235 L HN 0.616 nan 8.230 nan 0.000 0.520 236 T N -1.606 112.944 114.554 -0.007 0.000 11.961 236 T HA -0.375 3.975 4.350 -0.000 0.000 0.549 236 T C 1.160 175.830 174.700 -0.049 0.000 1.324 236 T CA 1.046 63.131 62.100 -0.025 0.000 2.950 236 T CB -0.863 67.990 68.868 -0.025 0.000 2.631 236 T HN 0.491 nan 8.240 nan 0.000 0.279 237 S N 1.042 116.706 115.700 -0.060 0.000 2.440 237 S HA -0.090 4.380 4.470 -0.000 0.000 0.240 237 S C 0.823 175.357 174.600 -0.109 0.000 1.014 237 S CA 1.968 60.118 58.200 -0.084 0.000 0.980 237 S CB -0.933 62.216 63.200 -0.085 0.000 0.775 237 S HN 0.772 nan 8.310 nan 0.000 0.499 238 T N 3.390 117.883 114.554 -0.102 0.000 2.779 238 T HA 0.242 4.592 4.350 -0.000 0.000 0.296 238 T C -0.387 174.215 174.700 -0.163 0.000 0.938 238 T CA -0.169 61.852 62.100 -0.131 0.000 1.119 238 T CB 0.963 69.767 68.868 -0.106 0.000 0.891 238 T HN 0.226 nan 8.240 nan 0.000 0.526 239 Q N 2.303 121.980 119.800 -0.206 0.000 2.282 239 Q HA 0.506 4.846 4.340 -0.000 0.000 0.260 239 Q C -0.775 175.061 176.000 -0.273 0.000 0.964 239 Q CA -0.547 55.112 55.803 -0.240 0.000 0.880 239 Q CB 2.414 31.016 28.738 -0.226 0.000 1.286 239 Q HN 0.432 nan 8.270 nan 0.000 0.445 240 V N 4.375 124.084 119.914 -0.341 0.000 2.459 240 V HA 0.496 4.616 4.120 -0.000 0.000 0.295 240 V C -0.239 175.713 176.094 -0.236 0.000 1.029 240 V CA -0.592 61.526 62.300 -0.304 0.000 0.874 240 V CB 1.669 33.252 31.823 -0.400 0.000 0.985 240 V HN 0.572 nan 8.190 nan 0.000 0.438 241 L N 4.063 125.195 121.223 -0.151 0.000 2.346 241 L HA 0.911 5.251 4.340 -0.000 0.000 0.274 241 L C 0.091 176.993 176.870 0.052 0.000 1.007 241 L CA -0.565 54.236 54.840 -0.065 0.000 0.818 241 L CB 1.960 43.948 42.059 -0.118 0.000 1.284 241 L HN 0.704 nan 8.230 nan 0.000 0.424 242 A N 3.498 126.378 122.820 0.100 0.000 2.350 242 A HA 0.898 5.218 4.320 -0.000 0.000 0.324 242 A C -2.644 174.961 177.584 0.036 0.000 1.118 242 A CA -1.731 50.362 52.037 0.093 0.000 0.783 242 A CB 1.138 20.160 19.000 0.037 0.000 1.236 242 A HN 0.377 nan 8.150 nan 0.000 0.457 243 P HA 0.396 nan 4.420 nan 0.000 0.275 243 P C -0.455 176.556 177.300 -0.483 0.000 1.228 243 P CA 0.023 62.742 63.100 -0.634 0.000 0.786 243 P CB 1.133 32.576 31.700 -0.429 0.000 0.927 244 V N -1.451 118.040 119.914 -0.704 0.000 3.147 244 V HA 0.616 4.736 4.120 -0.000 0.000 0.306 244 V C -1.722 174.094 176.094 -0.463 0.000 1.209 244 V CA -1.171 60.898 62.300 -0.386 0.000 1.023 244 V CB 2.006 33.723 31.823 -0.176 0.000 1.059 244 V HN 0.443 nan 8.190 nan 0.000 0.435 245 W N 1.346 122.640 121.300 -0.009 0.000 2.429 245 W HA 0.731 5.391 4.660 0.000 0.000 0.314 245 W C 0.396 176.929 176.519 0.023 0.000 1.062 245 W CA -0.554 56.830 57.345 0.064 0.000 1.211 245 W CB 1.689 31.207 29.460 0.096 0.000 1.305 245 W HN 0.466 nan 8.180 nan 0.000 0.476 246 R N 4.462 125.140 120.500 0.296 0.000 2.265 246 R HA 0.482 4.822 4.340 -0.000 0.000 0.328 246 R C -1.074 175.375 176.300 0.247 0.000 0.969 246 R CA -0.542 55.619 56.100 0.102 0.000 0.832 246 R CB 0.669 30.822 30.300 -0.244 0.000 1.139 246 R HN 0.620 nan 8.270 nan 0.000 0.457 247 I N 3.484 124.212 120.570 0.263 0.000 2.382 247 I HA 0.189 4.359 4.170 -0.000 0.000 0.286 247 I C -0.075 176.204 176.117 0.271 0.000 1.002 247 I CA -0.523 60.936 61.300 0.264 0.000 1.135 247 I CB 2.231 40.377 38.000 0.243 0.000 1.288 247 I HN 0.353 nan 8.210 nan 0.000 0.448 248 T N 6.223 120.891 114.554 0.190 0.000 2.767 248 T HA 0.479 4.829 4.350 -0.000 0.000 0.288 248 T C -0.028 174.703 174.700 0.050 0.000 0.963 248 T CA -0.512 61.607 62.100 0.032 0.000 1.019 248 T CB 1.435 70.311 68.868 0.014 0.000 0.923 248 T HN 0.411 nan 8.240 nan 0.000 0.468 249 V N 1.107 121.041 119.914 0.033 0.000 2.864 249 V HA 0.896 5.016 4.120 -0.000 0.000 0.314 249 V C -0.679 175.444 176.094 0.048 0.000 1.073 249 V CA -1.222 61.144 62.300 0.109 0.000 0.956 249 V CB 2.006 33.976 31.823 0.245 0.000 1.023 249 V HN 0.978 nan 8.190 nan 0.000 0.435 250 E N 2.948 123.202 120.200 0.090 0.000 2.314 250 E HA 0.708 5.058 4.350 -0.000 0.000 0.272 250 E C -1.687 175.003 176.600 0.149 0.000 0.884 250 E CA -0.806 55.616 56.400 0.036 0.000 0.753 250 E CB 2.526 32.193 29.700 -0.054 0.000 1.213 250 E HN 0.982 nan 8.360 nan 0.000 0.432 251 Y N -0.659 119.659 120.300 0.030 0.000 2.715 251 Y HA 0.615 5.165 4.550 -0.000 0.000 0.331 251 Y C -1.026 174.892 175.900 0.029 0.000 1.197 251 Y CA -1.339 56.792 58.100 0.052 0.000 1.079 251 Y CB 1.206 39.714 38.460 0.079 0.000 1.298 251 Y HN 0.299 nan 8.280 nan 0.000 0.477 252 E N 1.885 122.190 120.200 0.175 0.000 2.151 252 E HA 0.374 4.724 4.350 -0.000 0.000 0.275 252 E C -1.168 175.489 176.600 0.095 0.000 0.936 252 E CA -0.681 55.740 56.400 0.035 0.000 0.777 252 E CB 2.744 32.465 29.700 0.035 0.000 1.108 252 E HN 0.665 nan 8.360 nan 0.000 0.401 253 K N 1.639 122.035 120.400 -0.006 0.000 1.995 253 K HA 0.509 4.829 4.320 -0.000 0.000 0.244 253 K C -0.332 176.271 176.600 0.005 0.000 1.045 253 K CA -0.537 55.775 56.287 0.042 0.000 0.905 253 K CB 1.359 33.889 32.500 0.049 0.000 1.543 253 K HN 0.209 nan 8.250 nan 0.000 0.609 254 K N -0.497 119.908 120.400 0.008 0.000 2.250 254 K HA 0.580 4.900 4.320 -0.000 0.000 0.261 254 K C -1.529 175.070 176.600 -0.002 0.000 1.047 254 K CA -0.918 55.369 56.287 0.000 0.000 0.884 254 K CB 1.766 34.269 32.500 0.006 0.000 1.476 254 K HN 0.252 nan 8.250 nan 0.000 0.445 262 V N 3.173 122.872 119.914 -0.358 0.000 2.966 262 V HA 0.641 4.761 4.120 -0.000 0.000 0.317 262 V C -0.100 175.754 176.094 -0.400 0.000 1.070 262 V CA -0.888 61.169 62.300 -0.405 0.000 1.008 262 V CB 1.982 33.433 31.823 -0.619 0.000 1.070 262 V HN 0.757 nan 8.190 nan 0.000 0.457 263 Q N 1.187 120.822 119.800 -0.275 0.000 2.321 263 Q HA 0.522 4.862 4.340 -0.000 0.000 0.270 263 Q C -1.190 174.622 176.000 -0.314 0.000 1.032 263 Q CA -0.466 55.158 55.803 -0.298 0.000 0.784 263 Q CB 2.771 31.309 28.738 -0.333 0.000 1.264 263 Q HN 0.695 nan 8.270 nan 0.000 0.448 264 E N 1.371 121.414 120.200 -0.261 0.000 2.248 264 E HA 0.434 4.784 4.350 -0.000 0.000 0.272 264 E C -1.309 174.927 176.600 -0.607 0.000 1.008 264 E CA -0.512 55.716 56.400 -0.288 0.000 0.856 264 E CB 1.247 30.889 29.700 -0.096 0.000 1.120 264 E HN 0.389 nan 8.360 nan 0.000 0.397 265 Y N 0.789 120.848 120.300 -0.402 0.000 2.462 265 Y HA 0.499 5.049 4.550 -0.000 0.000 0.346 265 Y C -0.736 174.825 175.900 -0.565 0.000 0.976 265 Y CA -0.754 57.173 58.100 -0.289 0.000 1.044 265 Y CB 1.231 39.629 38.460 -0.103 0.000 1.230 265 Y HN 0.378 nan 8.280 nan 0.000 0.455 266 F N 0.069 120.137 119.950 0.196 0.000 2.588 266 F HA 0.603 5.130 4.527 -0.000 0.000 0.310 266 F C -0.370 175.482 175.800 0.087 0.000 1.082 266 F CA -0.916 57.157 58.000 0.123 0.000 0.929 266 F CB 2.540 41.599 39.000 0.098 0.000 1.254 266 F HN 0.214 nan 8.300 nan 0.000 0.455 267 T N 2.678 117.384 114.554 0.253 0.000 2.833 267 T HA 0.561 4.911 4.350 -0.000 0.000 0.297 267 T C -0.765 174.028 174.700 0.156 0.000 1.015 267 T CA -0.524 61.656 62.100 0.133 0.000 0.963 267 T CB 1.175 70.064 68.868 0.035 0.000 0.955 267 T HN 0.247 nan 8.240 nan 0.000 0.449 268 V N 4.051 124.069 119.914 0.173 0.000 2.547 268 V HA 0.409 4.529 4.120 -0.000 0.000 0.299 268 V C 0.536 176.718 176.094 0.146 0.000 1.040 268 V CA -1.171 61.228 62.300 0.164 0.000 0.913 268 V CB 1.794 33.728 31.823 0.185 0.000 0.992 268 V HN 0.848 nan 8.190 nan 0.000 0.449 269 N N 2.635 121.398 118.700 0.107 0.000 2.442 269 N HA 0.219 4.959 4.740 -0.000 0.000 0.265 269 N C 0.902 176.469 175.510 0.095 0.000 1.138 269 N CA 0.205 53.293 53.050 0.064 0.000 0.956 269 N CB 1.516 40.035 38.487 0.053 0.000 1.067 269 N HN 0.831 nan 8.380 nan 0.000 0.474 270 A N 4.973 127.812 122.820 0.032 0.000 2.119 270 A HA 0.094 4.414 4.320 -0.000 0.000 0.216 270 A C 0.985 178.617 177.584 0.080 0.000 1.152 270 A CA 0.179 52.267 52.037 0.084 0.000 0.708 270 A CB -0.046 18.835 19.000 -0.198 0.000 0.805 270 A HN 0.682 nan 8.150 nan 0.000 0.460 271 L N 1.126 122.370 121.223 0.036 0.000 2.462 271 L HA 0.112 4.452 4.340 -0.000 0.000 0.272 271 L C 0.412 177.306 176.870 0.040 0.000 1.166 271 L CA -0.172 54.688 54.840 0.033 0.000 0.880 271 L CB 0.568 42.644 42.059 0.028 0.000 1.142 271 L HN 0.390 nan 8.230 nan 0.000 0.473 272 E N 3.244 123.463 120.200 0.032 0.000 2.105 272 E HA 0.264 4.614 4.350 -0.000 0.000 0.285 272 E C -1.106 175.498 176.600 0.007 0.000 1.055 272 E CA -0.328 56.082 56.400 0.017 0.000 0.843 272 E CB 0.645 30.351 29.700 0.011 0.000 1.067 272 E HN 0.559 nan 8.360 nan 0.000 0.398 273 S N 2.573 118.275 115.700 0.003 0.000 2.680 273 S HA 0.236 4.706 4.470 -0.000 0.000 0.262 273 S C 0.087 174.680 174.600 -0.010 0.000 1.138 273 S CA -0.527 57.671 58.200 -0.002 0.000 1.072 273 S CB 1.155 64.359 63.200 0.008 0.000 1.097 273 S HN 0.599 nan 8.310 nan 0.000 0.468 274 T N -0.403 114.137 114.554 -0.024 0.000 3.221 274 T HA 0.441 4.791 4.350 -0.000 0.000 0.250 274 T C 0.376 175.059 174.700 -0.028 0.000 0.988 274 T CA 0.047 62.129 62.100 -0.031 0.000 1.163 274 T CB -0.305 68.531 68.868 -0.053 0.000 1.098 274 T HN 0.578 nan 8.240 nan 0.000 0.422 275 I N 2.967 123.517 120.570 -0.034 0.000 2.354 275 I HA 0.477 4.647 4.170 -0.000 0.000 0.292 275 I C -0.299 175.807 176.117 -0.018 0.000 0.989 275 I CA -0.917 60.366 61.300 -0.027 0.000 1.188 275 I CB 1.721 39.699 38.000 -0.036 0.000 1.342 275 I HN 0.203 nan 8.210 nan 0.000 0.457 276 L N 4.807 126.023 121.223 -0.011 0.000 2.664 276 L HA 0.644 4.984 4.340 -0.000 0.000 0.253 276 L C -0.772 176.096 176.870 -0.003 0.000 1.293 276 L CA -0.755 54.082 54.840 -0.005 0.000 1.280 276 L CB 0.842 42.900 42.059 -0.001 0.000 1.993 276 L HN 0.469 nan 8.230 nan 0.000 0.577 277 D N 0.000 120.400 120.400 0.001 0.000 6.856 277 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 277 D CA 0.000 54.001 54.000 0.001 0.000 0.868 277 D CB 0.000 40.802 40.800 0.003 0.000 0.688 277 D HN 0.000 nan 8.370 nan 0.000 0.683