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 3dvb_1_A DATA FIRST_RESID 3 DATA SEQUENCE HHWGYGKHNG PEHWHKDFPI AKGERQSPVD IDTHTAKYDP SLKPLSVSYD DATA SEQUENCE QATSLRILNV GHAFNVEFDD SQDKAVLKGG PLDGTYRLIQ FHFHWGSLDG DATA SEQUENCE QGSEHTVDKK KYAAELHLVH WNTXKYGDFG KAVQQPDGLA VLGIFLKVGS DATA SEQUENCE AKPGLQKVVD VLDSIKTKGK SADFTNFDPR GLLPESLDYW TYPGSLTTPP DATA SEQUENCE LLECVTWIVL KEPISVSSEQ VLKFRKLNFN GEGEPEELMV DNWRPAQPLK DATA SEQUENCE NRQIKASFK 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 3 H HA 0.000 nan 4.556 nan 0.000 0.296 3 H C 0.000 175.355 175.328 0.046 0.000 0.993 3 H CA 0.000 56.054 56.048 0.010 0.000 1.023 3 H CB 0.000 29.766 29.762 0.007 0.000 1.292 4 H N 2.567 121.511 119.070 -0.209 0.000 2.790 4 H HA 0.045 4.608 4.556 0.010 0.000 0.358 4 H C -0.054 175.235 175.328 -0.065 0.000 1.103 4 H CA 0.373 56.310 56.048 -0.186 0.000 1.426 4 H CB 0.180 29.812 29.762 -0.215 0.000 1.424 4 H HN 0.540 nan 8.280 nan 0.000 0.599 5 W N 4.060 125.218 121.300 -0.235 0.000 2.137 5 W HA 0.449 5.119 4.660 0.018 0.000 0.344 5 W C -0.604 175.942 176.519 0.046 0.000 1.286 5 W CA -0.075 57.208 57.345 -0.102 0.000 1.240 5 W CB -0.176 29.006 29.460 -0.463 0.000 1.141 5 W HN 0.681 nan 8.180 nan 0.000 0.579 6 G N 1.263 110.207 108.800 0.240 0.000 2.604 6 G HA2 0.360 4.309 3.960 -0.019 0.000 0.242 6 G HA3 0.360 4.309 3.960 -0.019 0.000 0.242 6 G C -1.882 172.962 174.900 -0.092 0.000 1.208 6 G CA -0.711 44.312 45.100 -0.127 0.000 0.912 6 G HN 0.450 nan 8.290 nan 0.000 0.502 7 Y N 0.929 121.226 120.300 -0.005 0.000 2.719 7 Y HA 0.477 5.007 4.550 -0.032 0.000 0.251 7 Y C 1.448 177.315 175.900 -0.055 0.000 1.159 7 Y CA -0.216 57.890 58.100 0.011 0.000 1.166 7 Y CB 0.984 39.448 38.460 0.007 0.000 1.219 7 Y HN 0.680 nan 8.280 nan 0.000 0.551 8 G N 0.017 108.843 108.800 0.045 0.000 2.535 8 G HA2 0.088 4.036 3.960 -0.019 0.000 0.282 8 G HA3 0.088 4.036 3.960 -0.019 0.000 0.282 8 G C 0.984 175.928 174.900 0.073 0.000 1.350 8 G CA -0.299 44.836 45.100 0.059 0.000 1.039 8 G HN -0.013 nan 8.290 nan 0.000 0.509 9 K N -0.925 119.528 120.400 0.089 0.000 2.217 9 K HA -0.039 4.269 4.320 -0.019 0.000 0.202 9 K C 1.795 178.347 176.600 -0.081 0.000 1.051 9 K CA 1.100 57.394 56.287 0.012 0.000 0.952 9 K CB -0.121 32.373 32.500 -0.010 0.000 0.736 9 K HN 0.592 nan 8.250 nan 0.000 0.453 10 H N -0.621 118.432 119.070 -0.028 0.000 2.586 10 H HA 0.099 4.642 4.556 -0.021 0.000 0.273 10 H C 0.427 175.491 175.328 -0.441 0.000 0.997 10 H CA 0.587 56.512 56.048 -0.205 0.000 1.177 10 H CB 0.359 30.043 29.762 -0.129 0.000 1.471 10 H HN 0.292 nan 8.280 nan 0.000 0.538 11 N N -0.627 118.037 118.700 -0.060 0.000 2.232 11 N HA 0.105 4.834 4.740 -0.019 0.000 0.240 11 N C 0.662 176.328 175.510 0.260 0.000 1.307 11 N CA 0.166 53.243 53.050 0.045 0.000 0.859 11 N CB -0.086 38.459 38.487 0.098 0.000 1.260 11 N HN 0.140 nan 8.380 nan 0.000 0.501 12 G N 1.399 110.322 108.800 0.205 0.000 2.611 12 G HA2 0.279 4.227 3.960 -0.019 0.000 0.273 12 G HA3 0.279 4.227 3.960 -0.019 0.000 0.273 12 G C -1.451 173.192 174.900 -0.430 0.000 1.305 12 G CA -1.026 44.086 45.100 0.020 0.000 1.010 12 G HN -0.069 nan 8.290 nan 0.000 0.509 13 P HA -0.142 nan 4.420 nan 0.000 0.218 13 P C 1.566 178.368 177.300 -0.830 0.000 1.152 13 P CA 1.151 63.189 63.100 -1.771 0.000 0.857 13 P CB 0.242 31.246 31.700 -1.160 0.000 0.787 14 E N -1.958 117.969 120.200 -0.455 0.000 2.418 14 E HA -0.143 4.195 4.350 -0.019 0.000 0.197 14 E C 1.512 177.993 176.600 -0.198 0.000 1.026 14 E CA 0.911 57.135 56.400 -0.293 0.000 0.862 14 E CB -0.521 28.985 29.700 -0.324 0.000 0.799 14 E HN 0.552 nan 8.360 nan 0.000 0.518 15 H N -2.121 116.929 119.070 -0.034 0.000 2.654 15 H HA 0.010 4.555 4.556 -0.018 0.000 0.264 15 H C 1.330 176.741 175.328 0.137 0.000 0.954 15 H CA -0.042 56.041 56.048 0.059 0.000 1.199 15 H CB 0.130 29.941 29.762 0.083 0.000 1.446 15 H HN 0.200 nan 8.280 nan 0.000 0.516 16 W N 2.023 123.394 121.300 0.118 0.000 2.325 16 W HA -0.185 4.465 4.660 -0.018 0.000 0.299 16 W C 2.461 179.032 176.519 0.087 0.000 1.215 16 W CA 1.537 58.945 57.345 0.105 0.000 1.244 16 W CB -1.346 28.131 29.460 0.029 0.000 1.140 16 W HN 0.579 nan 8.180 nan 0.000 0.523 17 H N -0.773 118.460 119.070 0.272 0.000 2.489 17 H HA -0.052 4.493 4.556 -0.019 0.000 0.295 17 H C 1.791 177.172 175.328 0.088 0.000 1.082 17 H CA 1.897 58.038 56.048 0.155 0.000 1.295 17 H CB -0.674 29.136 29.762 0.079 0.000 1.380 17 H HN 0.059 nan 8.280 nan 0.000 0.548 18 K N -0.004 120.080 120.400 -0.528 0.000 2.148 18 K HA -0.093 4.215 4.320 -0.019 0.000 0.204 18 K C 1.097 177.560 176.600 -0.229 0.000 1.050 18 K CA 1.428 57.502 56.287 -0.356 0.000 0.942 18 K CB 0.206 32.518 32.500 -0.314 0.000 0.724 18 K HN 0.471 nan 8.250 nan 0.000 0.446 19 D N -0.888 119.347 120.400 -0.275 0.000 2.380 19 D HA 0.041 4.669 4.640 -0.019 0.000 0.212 19 D C -0.324 175.432 176.300 -0.907 0.000 1.021 19 D CA 0.631 54.271 54.000 -0.599 0.000 0.884 19 D CB 0.527 40.859 40.800 -0.779 0.000 1.001 19 D HN 0.024 nan 8.370 nan 0.000 0.506 20 F N 0.307 120.210 119.950 -0.077 0.000 2.564 20 F HA 0.312 4.826 4.527 -0.022 0.000 0.368 20 F C -1.899 173.903 175.800 0.004 0.000 1.127 20 F CA -2.028 55.929 58.000 -0.071 0.000 1.170 20 F CB 1.866 40.779 39.000 -0.145 0.000 1.397 20 F HN -0.258 nan 8.300 nan 0.000 0.493 21 P HA -0.206 nan 4.420 nan 0.000 0.218 21 P C 2.026 179.397 177.300 0.119 0.000 1.146 21 P CA 1.295 64.462 63.100 0.111 0.000 0.813 21 P CB 0.384 32.117 31.700 0.055 0.000 0.778 22 I N -1.135 119.504 120.570 0.115 0.000 2.850 22 I HA -0.215 3.943 4.170 -0.019 0.000 0.266 22 I C 1.743 177.921 176.117 0.101 0.000 1.257 22 I CA 0.570 61.923 61.300 0.090 0.000 1.465 22 I CB -0.175 37.867 38.000 0.070 0.000 1.091 22 I HN -0.091 nan 8.210 nan 0.000 0.467 23 A N 0.443 123.352 122.820 0.148 0.000 2.076 23 A HA -0.195 4.114 4.320 -0.019 0.000 0.220 23 A C 1.938 179.584 177.584 0.103 0.000 1.160 23 A CA 1.342 53.474 52.037 0.159 0.000 0.653 23 A CB -0.305 18.850 19.000 0.258 0.000 0.801 23 A HN 0.468 nan 8.150 nan 0.000 0.455 24 K N 0.022 120.471 120.400 0.081 0.000 2.576 24 K HA 0.235 4.543 4.320 -0.019 0.000 0.209 24 K C 0.906 177.526 176.600 0.033 0.000 1.049 24 K CA 0.069 56.375 56.287 0.032 0.000 1.140 24 K CB 0.514 33.014 32.500 0.001 0.000 0.871 24 K HN 0.385 nan 8.250 nan 0.000 0.479 25 G N 1.004 109.833 108.800 0.049 0.000 2.631 25 G HA2 -0.056 3.893 3.960 -0.019 0.000 0.271 25 G HA3 -0.056 3.893 3.960 -0.019 0.000 0.271 25 G C 0.595 175.521 174.900 0.043 0.000 1.302 25 G CA -0.316 44.812 45.100 0.046 0.000 1.002 25 G HN 0.107 nan 8.290 nan 0.000 0.519 26 E N -0.515 119.712 120.200 0.046 0.000 2.385 26 E HA -0.025 4.313 4.350 -0.019 0.000 0.194 26 E C 1.339 177.982 176.600 0.071 0.000 1.013 26 E CA 0.428 56.857 56.400 0.049 0.000 0.866 26 E CB 0.259 29.985 29.700 0.043 0.000 0.832 26 E HN 0.653 nan 8.360 nan 0.000 0.500 27 R N 0.749 121.302 120.500 0.089 0.000 2.782 27 R HA 0.284 4.612 4.340 -0.019 0.000 0.293 27 R C -0.105 176.290 176.300 0.158 0.000 1.333 27 R CA -0.398 55.782 56.100 0.134 0.000 1.479 27 R CB 0.406 30.788 30.300 0.137 0.000 1.306 27 R HN -0.221 nan 8.270 nan 0.000 0.654 28 Q N 0.897 120.775 119.800 0.130 0.000 2.260 28 Q HA 0.404 4.732 4.340 -0.019 0.000 0.242 28 Q C -0.425 175.661 176.000 0.143 0.000 0.932 28 Q CA -0.152 55.727 55.803 0.127 0.000 0.891 28 Q CB 2.128 30.916 28.738 0.083 0.000 1.222 28 Q HN 0.357 nan 8.270 nan 0.000 0.453 29 S N 1.860 117.638 115.700 0.131 0.000 2.634 29 S HA 0.662 5.120 4.470 -0.019 0.000 0.296 29 S C -2.360 172.207 174.600 -0.055 0.000 1.104 29 S CA -1.122 57.093 58.200 0.025 0.000 0.920 29 S CB 2.095 65.299 63.200 0.007 0.000 1.111 29 S HN 0.453 nan 8.310 nan 0.000 0.493 30 P HA 0.513 nan 4.420 nan 0.000 0.293 30 P C -0.980 176.111 177.300 -0.348 0.000 1.304 30 P CA -0.415 62.320 63.100 -0.608 0.000 0.767 30 P CB 0.572 31.755 31.700 -0.861 0.000 1.247 31 V N -4.489 115.194 119.914 -0.385 0.000 3.181 31 V HA 0.557 4.665 4.120 -0.019 0.000 0.308 31 V C -0.949 175.043 176.094 -0.170 0.000 1.214 31 V CA -1.097 61.053 62.300 -0.250 0.000 1.053 31 V CB 1.469 33.067 31.823 -0.375 0.000 1.069 31 V HN 0.449 nan 8.190 nan 0.000 0.441 32 D N 0.791 121.099 120.400 -0.153 0.000 2.264 32 D HA 0.467 5.096 4.640 -0.019 0.000 0.250 32 D C -0.388 175.799 176.300 -0.187 0.000 1.113 32 D CA -0.215 53.709 54.000 -0.127 0.000 0.871 32 D CB 1.006 41.742 40.800 -0.108 0.000 1.167 32 D HN 0.656 nan 8.370 nan 0.000 0.447 33 I N 3.606 124.042 120.570 -0.222 0.000 2.291 33 I HA 0.119 4.277 4.170 -0.019 0.000 0.290 33 I C 0.169 176.079 176.117 -0.345 0.000 1.050 33 I CA -0.485 60.589 61.300 -0.377 0.000 1.245 33 I CB 0.904 38.514 38.000 -0.651 0.000 1.405 33 I HN 0.374 nan 8.210 nan 0.000 0.478 34 D N 5.755 126.004 120.400 -0.252 0.000 2.365 34 D HA 0.022 4.650 4.640 -0.019 0.000 0.237 34 D C 1.427 177.616 176.300 -0.185 0.000 1.190 34 D CA -0.122 53.780 54.000 -0.164 0.000 0.867 34 D CB 1.349 42.099 40.800 -0.083 0.000 1.050 34 D HN 0.671 nan 8.370 nan 0.000 0.491 35 T N 1.425 115.846 114.554 -0.221 0.000 2.929 35 T HA -0.181 4.158 4.350 -0.019 0.000 0.271 35 T C 1.382 175.963 174.700 -0.199 0.000 1.085 35 T CA 1.025 63.013 62.100 -0.187 0.000 1.125 35 T CB -0.170 68.604 68.868 -0.157 0.000 0.874 35 T HN 0.473 nan 8.240 nan 0.000 0.494 36 H N 0.360 119.437 119.070 0.012 0.000 2.544 36 H HA 0.218 4.762 4.556 -0.019 0.000 0.269 36 H C 1.674 177.004 175.328 0.004 0.000 0.970 36 H CA 1.161 57.218 56.048 0.014 0.000 1.219 36 H CB 0.185 29.951 29.762 0.006 0.000 1.421 36 H HN 0.443 nan 8.280 nan 0.000 0.555 37 T N 0.003 114.601 114.554 0.072 0.000 3.022 37 T HA 0.278 4.617 4.350 -0.019 0.000 0.250 37 T C 1.069 175.781 174.700 0.020 0.000 1.060 37 T CA 0.109 62.232 62.100 0.038 0.000 1.013 37 T CB 0.239 69.114 68.868 0.011 0.000 0.982 37 T HN 0.290 nan 8.240 nan 0.000 0.508 38 A N 1.876 124.702 122.820 0.009 0.000 2.462 38 A HA 0.489 4.798 4.320 -0.019 0.000 0.243 38 A C 0.230 177.846 177.584 0.054 0.000 1.076 38 A CA -0.106 51.952 52.037 0.034 0.000 0.773 38 A CB 0.174 19.218 19.000 0.074 0.000 1.010 38 A HN 0.178 nan 8.150 nan 0.000 0.493 39 K N 1.582 122.018 120.400 0.060 0.000 2.240 39 K HA 0.348 4.657 4.320 -0.019 0.000 0.271 39 K C -1.018 175.610 176.600 0.047 0.000 1.018 39 K CA -0.451 55.867 56.287 0.052 0.000 0.874 39 K CB 0.350 32.870 32.500 0.034 0.000 1.098 39 K HN 0.555 nan 8.250 nan 0.000 0.458 40 Y N 3.529 123.782 120.300 -0.079 0.000 2.465 40 Y HA 0.203 4.741 4.550 -0.020 0.000 0.331 40 Y C -0.567 175.289 175.900 -0.074 0.000 1.102 40 Y CA -0.079 57.945 58.100 -0.126 0.000 1.358 40 Y CB 0.570 38.950 38.460 -0.132 0.000 1.213 40 Y HN 0.616 nan 8.280 nan 0.000 0.525 41 D N 9.279 129.306 120.400 -0.622 0.000 2.461 41 D HA 0.239 4.868 4.640 -0.019 0.000 0.240 41 D C -2.032 173.825 176.300 -0.738 0.000 1.094 41 D CA -2.180 51.500 54.000 -0.534 0.000 0.868 41 D CB 1.814 42.478 40.800 -0.226 0.000 1.062 41 D HN 0.405 nan 8.370 nan 0.000 0.530 42 P HA -0.084 nan 4.420 nan 0.000 0.230 42 P C 1.152 178.326 177.300 -0.211 0.000 1.158 42 P CA 0.368 63.181 63.100 -0.477 0.000 0.769 42 P CB 0.548 32.091 31.700 -0.261 0.000 0.807 43 S N -0.878 114.712 115.700 -0.184 0.000 2.461 43 S HA 0.045 4.504 4.470 -0.019 0.000 0.228 43 S C 1.000 175.566 174.600 -0.057 0.000 1.005 43 S CA -0.167 57.979 58.200 -0.091 0.000 0.942 43 S CB -0.748 62.410 63.200 -0.070 0.000 0.776 43 S HN 0.045 nan 8.310 nan 0.000 0.514 44 L N 2.695 123.874 121.223 -0.074 0.000 2.455 44 L HA 0.185 4.513 4.340 -0.019 0.000 0.272 44 L C 0.352 177.242 176.870 0.034 0.000 1.174 44 L CA 0.080 54.923 54.840 0.006 0.000 0.869 44 L CB 0.503 42.567 42.059 0.008 0.000 1.130 44 L HN 0.145 nan 8.230 nan 0.000 0.474 45 K N 3.900 124.345 120.400 0.075 0.000 2.090 45 K HA 0.422 4.730 4.320 -0.019 0.000 0.249 45 K C -2.305 174.370 176.600 0.124 0.000 0.995 45 K CA -1.719 54.607 56.287 0.065 0.000 0.914 45 K CB 0.601 33.120 32.500 0.031 0.000 1.057 45 K HN 0.267 nan 8.250 nan 0.000 0.462 46 P HA 0.048 nan 4.420 nan 0.000 0.272 46 P C -0.625 176.712 177.300 0.061 0.000 1.223 46 P CA -0.122 63.042 63.100 0.108 0.000 0.784 46 P CB 0.469 32.195 31.700 0.043 0.000 0.923 47 L N 0.996 122.246 121.223 0.044 0.000 2.417 47 L HA 0.257 4.586 4.340 -0.019 0.000 0.268 47 L C 0.830 177.630 176.870 -0.118 0.000 1.158 47 L CA 0.244 55.017 54.840 -0.112 0.000 0.819 47 L CB 0.578 42.518 42.059 -0.199 0.000 1.112 47 L HN 0.344 nan 8.230 nan 0.000 0.458 48 S N 2.229 117.834 115.700 -0.158 0.000 2.667 48 S HA 0.465 4.923 4.470 -0.019 0.000 0.304 48 S C -0.739 173.729 174.600 -0.219 0.000 1.135 48 S CA -0.632 57.477 58.200 -0.151 0.000 1.125 48 S CB 0.637 63.771 63.200 -0.110 0.000 0.996 48 S HN 0.278 nan 8.310 nan 0.000 0.474 49 V N 4.935 124.683 119.914 -0.275 0.000 2.328 49 V HA 0.452 4.560 4.120 -0.019 0.000 0.278 49 V C 0.008 175.865 176.094 -0.394 0.000 1.021 49 V CA -0.530 61.493 62.300 -0.461 0.000 0.838 49 V CB 1.355 32.807 31.823 -0.619 0.000 0.999 49 V HN 0.833 nan 8.190 nan 0.000 0.447 50 S N 5.050 120.574 115.700 -0.293 0.000 2.505 50 S HA 0.446 4.904 4.470 -0.019 0.000 0.280 50 S C -0.256 174.395 174.600 0.086 0.000 1.197 50 S CA -0.357 57.782 58.200 -0.102 0.000 1.138 50 S CB 0.113 63.289 63.200 -0.040 0.000 1.010 50 S HN 0.656 nan 8.310 nan 0.000 0.480 51 Y N 1.554 121.839 120.300 -0.025 0.000 2.584 51 Y HA 0.119 4.659 4.550 -0.017 0.000 0.254 51 Y C 1.794 177.692 175.900 -0.002 0.000 1.177 51 Y CA -1.467 56.622 58.100 -0.019 0.000 1.216 51 Y CB -0.272 38.171 38.460 -0.029 0.000 1.172 51 Y HN 0.566 nan 8.280 nan 0.000 0.529 52 D N -0.602 119.879 120.400 0.136 0.000 2.218 52 D HA -0.169 4.459 4.640 -0.019 0.000 0.204 52 D C 0.775 177.119 176.300 0.073 0.000 0.976 52 D CA 1.084 55.131 54.000 0.079 0.000 0.853 52 D CB 0.077 40.902 40.800 0.041 0.000 0.939 52 D HN 0.257 nan 8.370 nan 0.000 0.481 53 Q N 0.279 120.129 119.800 0.084 0.000 2.188 53 Q HA 0.378 4.707 4.340 -0.019 0.000 0.212 53 Q C 0.151 176.208 176.000 0.096 0.000 0.846 53 Q CA -0.276 55.571 55.803 0.074 0.000 0.989 53 Q CB 0.913 29.686 28.738 0.058 0.000 1.114 53 Q HN 0.316 nan 8.270 nan 0.000 0.488 54 A N 1.066 123.956 122.820 0.117 0.000 2.511 54 A HA 0.266 4.574 4.320 -0.019 0.000 0.242 54 A C 0.075 177.794 177.584 0.226 0.000 1.069 54 A CA 0.530 52.666 52.037 0.164 0.000 0.763 54 A CB 0.253 19.322 19.000 0.115 0.000 1.001 54 A HN 0.081 nan 8.150 nan 0.000 0.498 55 T N 2.567 117.297 114.554 0.293 0.000 2.977 55 T HA 0.429 4.767 4.350 -0.019 0.000 0.346 55 T C 0.229 175.007 174.700 0.130 0.000 1.140 55 T CA -0.060 62.149 62.100 0.182 0.000 1.040 55 T CB 0.397 69.333 68.868 0.113 0.000 1.046 55 T HN 0.936 nan 8.240 nan 0.000 0.494 56 S N 3.223 118.881 115.700 -0.071 0.000 2.580 56 S HA 0.529 4.987 4.470 -0.019 0.000 0.274 56 S C 0.810 175.259 174.600 -0.253 0.000 1.329 56 S CA -0.771 57.094 58.200 -0.557 0.000 1.036 56 S CB 0.893 63.786 63.200 -0.511 0.000 0.919 56 S HN 0.591 nan 8.310 nan 0.000 0.515 57 L N 0.431 121.501 121.223 -0.254 0.000 2.663 57 L HA 0.495 4.824 4.340 -0.019 0.000 0.218 57 L C 1.076 177.911 176.870 -0.059 0.000 1.043 57 L CA -0.059 54.716 54.840 -0.108 0.000 0.876 57 L CB 0.257 42.273 42.059 -0.071 0.000 1.263 57 L HN 0.765 nan 8.230 nan 0.000 0.486 58 R N -0.056 120.396 120.500 -0.081 0.000 2.712 58 R HA 0.509 4.837 4.340 -0.019 0.000 0.272 58 R C -2.141 174.086 176.300 -0.121 0.000 1.032 58 R CA -0.585 55.489 56.100 -0.044 0.000 0.874 58 R CB 2.603 32.869 30.300 -0.057 0.000 1.256 58 R HN -0.017 nan 8.270 nan 0.000 0.468 59 I N 3.434 123.905 120.570 -0.166 0.000 2.465 59 I HA 0.489 4.648 4.170 -0.019 0.000 0.291 59 I C -1.756 174.250 176.117 -0.184 0.000 1.014 59 I CA -1.072 60.053 61.300 -0.291 0.000 1.093 59 I CB 1.712 39.348 38.000 -0.607 0.000 1.267 59 I HN 0.583 nan 8.210 nan 0.000 0.431 60 L N 7.986 129.134 121.223 -0.124 0.000 2.431 60 L HA 0.522 4.850 4.340 -0.019 0.000 0.266 60 L C -1.197 175.652 176.870 -0.035 0.000 0.978 60 L CA -0.338 54.453 54.840 -0.082 0.000 0.822 60 L CB 1.821 43.838 42.059 -0.070 0.000 1.310 60 L HN 0.592 nan 8.230 nan 0.000 0.409 61 N N 3.359 122.035 118.700 -0.041 0.000 2.415 61 N HA 0.145 4.874 4.740 -0.019 0.000 0.246 61 N C 0.478 175.964 175.510 -0.041 0.000 1.078 61 N CA 0.031 53.076 53.050 -0.008 0.000 0.942 61 N CB 1.377 39.850 38.487 -0.023 0.000 1.140 61 N HN 0.626 nan 8.380 nan 0.000 0.501 62 V N 1.675 121.534 119.914 -0.092 0.000 3.633 62 V HA 0.405 4.513 4.120 -0.019 0.000 0.283 62 V C 1.376 177.382 176.094 -0.146 0.000 1.305 62 V CA 0.620 62.834 62.300 -0.144 0.000 1.153 62 V CB -0.476 31.206 31.823 -0.235 0.000 0.950 62 V HN 0.735 nan 8.190 nan 0.000 0.432 63 G N 1.796 110.554 108.800 -0.070 0.000 2.659 63 G HA2 -0.322 3.627 3.960 -0.019 0.000 0.212 63 G HA3 -0.322 3.627 3.960 -0.019 0.000 0.212 63 G C 0.932 175.964 174.900 0.219 0.000 1.226 63 G CA 0.508 45.633 45.100 0.041 0.000 0.739 63 G HN 0.921 nan 8.290 nan 0.000 0.528 64 H N 1.032 120.216 119.070 0.190 0.000 2.586 64 H HA 0.733 5.284 4.556 -0.008 0.000 0.273 64 H C 0.826 176.310 175.328 0.260 0.000 0.997 64 H CA 1.318 57.588 56.048 0.369 0.000 1.177 64 H CB 0.242 30.233 29.762 0.383 0.000 1.471 64 H HN 1.678 nan 8.280 nan 0.000 0.538 65 A N 0.877 123.633 122.820 -0.107 0.000 2.375 65 A HA 0.441 4.750 4.320 -0.019 0.000 0.299 65 A C -1.938 175.653 177.584 0.012 0.000 1.044 65 A CA -0.659 51.353 52.037 -0.042 0.000 0.585 65 A CB 0.039 18.956 19.000 -0.138 0.000 1.438 65 A HN 0.248 nan 8.150 nan 0.000 0.574 66 F N 0.068 120.053 119.950 0.057 0.000 2.520 66 F HA 0.790 5.292 4.527 -0.041 0.000 0.322 66 F C -0.513 175.269 175.800 -0.031 0.000 1.103 66 F CA -0.811 57.155 58.000 -0.056 0.000 0.926 66 F CB 1.466 40.389 39.000 -0.128 0.000 1.154 66 F HN 0.520 nan 8.300 nan 0.000 0.453 67 N N 1.796 120.511 118.700 0.025 0.000 2.362 67 N HA 0.582 5.310 4.740 -0.019 0.000 0.298 67 N C -1.669 173.741 175.510 -0.167 0.000 1.048 67 N CA -1.049 51.958 53.050 -0.071 0.000 0.858 67 N CB 2.714 41.161 38.487 -0.068 0.000 1.218 67 N HN 0.427 nan 8.380 nan 0.000 0.488 68 V N 2.274 121.943 119.914 -0.409 0.000 2.350 68 V HA 0.178 4.287 4.120 -0.019 0.000 0.276 68 V C -0.085 175.790 176.094 -0.364 0.000 1.028 68 V CA -0.470 61.488 62.300 -0.571 0.000 0.860 68 V CB 0.817 31.939 31.823 -1.168 0.000 0.990 68 V HN 0.653 nan 8.190 nan 0.000 0.453 69 E N 4.249 124.286 120.200 -0.272 0.000 2.242 69 E HA 0.609 4.947 4.350 -0.019 0.000 0.275 69 E C -1.349 175.099 176.600 -0.253 0.000 1.002 69 E CA -0.377 55.951 56.400 -0.122 0.000 0.841 69 E CB 1.718 31.366 29.700 -0.087 0.000 1.109 69 E HN 0.473 nan 8.360 nan 0.000 0.394 70 F N 0.437 120.376 119.950 -0.017 0.000 2.579 70 F HA 0.165 4.680 4.527 -0.019 0.000 0.324 70 F C 0.183 176.005 175.800 0.037 0.000 1.058 70 F CA -1.175 56.837 58.000 0.020 0.000 0.944 70 F CB 1.288 40.295 39.000 0.013 0.000 1.245 70 F HN 0.316 nan 8.300 nan 0.000 0.477 71 D N 1.362 121.893 120.400 0.218 0.000 2.358 71 D HA 0.090 4.718 4.640 -0.019 0.000 0.258 71 D C -0.147 176.266 176.300 0.189 0.000 1.223 71 D CA -0.083 54.012 54.000 0.159 0.000 0.886 71 D CB 0.417 41.286 40.800 0.114 0.000 1.120 71 D HN 0.519 nan 8.370 nan 0.000 0.482 72 D N 1.227 121.753 120.400 0.211 0.000 2.670 72 D HA -0.024 4.604 4.640 -0.019 0.000 0.255 72 D C 0.559 177.023 176.300 0.274 0.000 1.286 72 D CA -0.263 53.891 54.000 0.256 0.000 0.830 72 D CB -0.374 40.692 40.800 0.444 0.000 1.065 72 D HN 0.201 nan 8.370 nan 0.000 0.486 73 S N -1.201 114.610 115.700 0.185 0.000 2.558 73 S HA 0.103 4.562 4.470 -0.019 0.000 0.217 73 S C 0.677 175.348 174.600 0.119 0.000 0.975 73 S CA -0.081 58.216 58.200 0.162 0.000 0.912 73 S CB 0.107 63.377 63.200 0.116 0.000 0.776 73 S HN 0.285 nan 8.310 nan 0.000 0.526 74 Q N -0.066 119.788 119.800 0.090 0.000 2.565 74 Q HA 0.319 4.648 4.340 -0.019 0.000 0.294 74 Q C -1.792 174.216 176.000 0.015 0.000 1.005 74 Q CA -0.907 54.924 55.803 0.048 0.000 0.771 74 Q CB 1.031 29.796 28.738 0.045 0.000 1.486 74 Q HN 0.084 nan 8.270 nan 0.000 0.422 75 D N 1.675 122.069 120.400 -0.009 0.000 2.688 75 D HA 0.066 4.695 4.640 -0.019 0.000 0.228 75 D C 0.223 176.527 176.300 0.007 0.000 1.116 75 D CA 0.396 54.379 54.000 -0.028 0.000 1.023 75 D CB 0.429 41.204 40.800 -0.041 0.000 1.100 75 D HN 0.300 nan 8.370 nan 0.000 0.487 76 K N 0.296 120.713 120.400 0.028 0.000 2.099 76 K HA 0.112 4.421 4.320 -0.019 0.000 0.203 76 K C 0.853 177.497 176.600 0.073 0.000 1.047 76 K CA 0.500 56.819 56.287 0.054 0.000 0.963 76 K CB 0.517 33.062 32.500 0.075 0.000 0.759 76 K HN 0.090 nan 8.250 nan 0.000 0.451 77 A N 1.942 124.804 122.820 0.069 0.000 2.323 77 A HA 0.470 4.778 4.320 -0.019 0.000 0.305 77 A C -0.504 177.183 177.584 0.171 0.000 1.275 77 A CA -0.691 51.426 52.037 0.134 0.000 0.804 77 A CB 0.640 19.593 19.000 -0.079 0.000 1.152 77 A HN 0.044 nan 8.150 nan 0.000 0.487 78 V N 0.528 120.557 119.914 0.192 0.000 3.001 78 V HA 0.909 5.017 4.120 -0.019 0.000 0.314 78 V C -0.984 175.142 176.094 0.053 0.000 1.099 78 V CA -1.056 61.317 62.300 0.121 0.000 0.989 78 V CB 1.729 33.560 31.823 0.012 0.000 1.040 78 V HN 0.920 nan 8.190 nan 0.000 0.434 79 L N 2.571 123.774 121.223 -0.034 0.000 2.362 79 L HA 0.824 5.153 4.340 -0.019 0.000 0.275 79 L C -0.334 176.445 176.870 -0.152 0.000 0.998 79 L CA 0.048 54.749 54.840 -0.232 0.000 0.820 79 L CB 1.399 43.097 42.059 -0.601 0.000 1.270 79 L HN 0.969 nan 8.230 nan 0.000 0.415 80 K N 2.834 123.137 120.400 -0.162 0.000 2.430 80 K HA 0.871 5.179 4.320 -0.019 0.000 0.268 80 K C -0.323 176.196 176.600 -0.136 0.000 1.043 80 K CA -0.687 55.539 56.287 -0.101 0.000 0.899 80 K CB 1.666 34.131 32.500 -0.058 0.000 1.472 80 K HN 0.896 nan 8.250 nan 0.000 0.451 81 G N -0.101 108.645 108.800 -0.091 0.000 2.593 81 G HA2 0.070 4.019 3.960 -0.019 0.000 0.237 81 G HA3 0.070 4.019 3.960 -0.019 0.000 0.237 81 G C 0.473 175.306 174.900 -0.112 0.000 1.312 81 G CA 0.082 45.133 45.100 -0.081 0.000 0.896 81 G HN 1.327 nan 8.290 nan 0.000 0.574 82 G N -0.840 107.922 108.800 -0.064 0.000 2.583 82 G HA2 -0.042 3.906 3.960 -0.019 0.000 0.292 82 G HA3 -0.042 3.906 3.960 -0.019 0.000 0.292 82 G C -0.400 174.497 174.900 -0.005 0.000 1.203 82 G CA 1.650 46.724 45.100 -0.044 0.000 0.987 82 G HN 1.614 nan 8.290 nan 0.000 0.554 83 P HA 0.281 nan 4.420 nan 0.000 0.261 83 P C 0.619 177.888 177.300 -0.052 0.000 1.268 83 P CA 0.140 63.235 63.100 -0.008 0.000 0.833 83 P CB 0.022 31.737 31.700 0.025 0.000 1.231 84 L N 0.538 121.697 121.223 -0.108 0.000 2.375 84 L HA 0.368 4.696 4.340 -0.019 0.000 0.271 84 L C 0.321 177.204 176.870 0.021 0.000 1.107 84 L CA -0.238 54.552 54.840 -0.083 0.000 0.806 84 L CB 0.489 42.410 42.059 -0.229 0.000 1.146 84 L HN -0.223 nan 8.230 nan 0.000 0.447 85 D N 2.438 122.900 120.400 0.103 0.000 2.440 85 D HA 0.555 5.184 4.640 -0.019 0.000 0.239 85 D C 0.326 176.691 176.300 0.108 0.000 1.084 85 D CA 0.291 54.337 54.000 0.076 0.000 0.843 85 D CB 1.958 42.790 40.800 0.054 0.000 1.097 85 D HN 0.779 nan 8.370 nan 0.000 0.531 86 G N 1.889 110.721 108.800 0.053 0.000 2.549 86 G HA2 -0.126 3.823 3.960 -0.019 0.000 0.404 86 G HA3 -0.126 3.823 3.960 -0.019 0.000 0.404 86 G C -0.687 174.234 174.900 0.034 0.000 1.292 86 G CA -0.925 44.170 45.100 -0.008 0.000 0.935 86 G HN 0.383 nan 8.290 nan 0.000 0.512 87 T N 0.755 115.257 114.554 -0.087 0.000 2.797 87 T HA 0.633 4.972 4.350 -0.019 0.000 0.279 87 T C -1.181 173.408 174.700 -0.185 0.000 0.991 87 T CA -0.016 62.047 62.100 -0.063 0.000 0.979 87 T CB 1.199 70.001 68.868 -0.111 0.000 0.943 87 T HN 0.496 nan 8.240 nan 0.000 0.444 88 Y N 1.893 122.092 120.300 -0.168 0.000 2.328 88 Y HA 0.468 5.005 4.550 -0.021 0.000 0.336 88 Y C 0.791 176.592 175.900 -0.166 0.000 0.960 88 Y CA -1.107 56.890 58.100 -0.173 0.000 1.134 88 Y CB 1.190 39.582 38.460 -0.113 0.000 1.166 88 Y HN 0.355 nan 8.280 nan 0.000 0.464 89 R N 2.666 122.987 120.500 -0.298 0.000 2.349 89 R HA 0.381 4.709 4.340 -0.019 0.000 0.299 89 R C -0.898 175.335 176.300 -0.112 0.000 1.027 89 R CA -1.109 54.817 56.100 -0.289 0.000 0.958 89 R CB 1.167 31.077 30.300 -0.650 0.000 1.047 89 R HN 0.540 nan 8.270 nan 0.000 0.468 90 L N 4.194 125.401 121.223 -0.027 0.000 2.410 90 L HA 0.097 4.425 4.340 -0.019 0.000 0.273 90 L C 0.532 177.345 176.870 -0.095 0.000 1.144 90 L CA 0.805 55.474 54.840 -0.285 0.000 0.863 90 L CB 0.531 42.279 42.059 -0.519 0.000 1.140 90 L HN 0.807 nan 8.230 nan 0.000 0.463 91 I N 2.445 123.017 120.570 0.003 0.000 3.718 91 I HA 0.197 4.355 4.170 -0.019 0.000 0.297 91 I C -0.387 175.816 176.117 0.144 0.000 1.220 91 I CA 0.039 61.434 61.300 0.157 0.000 1.381 91 I CB 0.285 38.416 38.000 0.219 0.000 1.238 91 I HN 0.895 nan 8.210 nan 0.000 0.448 92 Q N 0.525 120.375 119.800 0.084 0.000 2.702 92 Q HA 0.386 4.714 4.340 -0.019 0.000 0.289 92 Q C -1.286 174.809 176.000 0.159 0.000 0.923 92 Q CA -0.802 55.090 55.803 0.149 0.000 0.787 92 Q CB 1.299 30.068 28.738 0.051 0.000 1.476 92 Q HN 0.161 nan 8.270 nan 0.000 0.402 93 F N -1.083 118.951 119.950 0.140 0.000 2.588 93 F HA 0.934 5.453 4.527 -0.013 0.000 0.314 93 F C -0.883 174.894 175.800 -0.039 0.000 1.069 93 F CA -0.585 57.398 58.000 -0.027 0.000 0.931 93 F CB 1.949 40.896 39.000 -0.088 0.000 1.260 93 F HN 0.890 nan 8.300 nan 0.000 0.465 94 H N -0.501 118.644 119.070 0.125 0.000 2.948 94 H HA 0.633 5.181 4.556 -0.014 0.000 0.315 94 H C -2.270 172.909 175.328 -0.248 0.000 1.360 94 H CA -1.094 54.886 56.048 -0.113 0.000 1.125 94 H CB 1.693 31.390 29.762 -0.109 0.000 1.844 94 H HN 0.652 nan 8.280 nan 0.000 0.529 95 F N -0.322 119.610 119.950 -0.030 0.000 2.631 95 F HA 0.518 5.029 4.527 -0.026 0.000 0.328 95 F C 0.132 175.996 175.800 0.107 0.000 1.067 95 F CA -0.668 57.423 58.000 0.153 0.000 0.969 95 F CB 1.796 41.056 39.000 0.434 0.000 1.332 95 F HN 0.421 nan 8.300 nan 0.000 0.490 96 H N -0.155 119.290 119.070 0.625 0.000 2.679 96 H HA 0.369 4.917 4.556 -0.013 0.000 0.360 96 H C -1.556 174.108 175.328 0.559 0.000 1.105 96 H CA -0.900 55.372 56.048 0.372 0.000 1.196 96 H CB 2.198 32.130 29.762 0.285 0.000 1.636 96 H HN 0.806 nan 8.280 nan 0.000 0.531 97 W N 1.517 123.065 121.300 0.413 0.000 3.025 97 W HA 0.680 5.318 4.660 -0.038 0.000 0.343 97 W C -0.839 175.883 176.519 0.339 0.000 1.246 97 W CA -1.290 56.244 57.345 0.314 0.000 1.178 97 W CB 0.496 30.133 29.460 0.296 0.000 1.463 97 W HN 0.699 nan 8.180 nan 0.000 0.578 98 G N -0.261 108.815 108.800 0.461 0.000 2.820 98 G HA2 0.436 4.385 3.960 -0.019 0.000 0.291 98 G HA3 0.436 4.385 3.960 -0.019 0.000 0.291 98 G C 0.176 175.306 174.900 0.383 0.000 1.323 98 G CA -0.430 44.907 45.100 0.396 0.000 1.055 98 G HN 0.945 nan 8.290 nan 0.000 0.520 99 S N -1.532 114.351 115.700 0.304 0.000 2.528 99 S HA 0.304 4.762 4.470 -0.019 0.000 0.219 99 S C 0.613 175.321 174.600 0.180 0.000 0.985 99 S CA 0.030 58.373 58.200 0.239 0.000 0.914 99 S CB -0.282 63.039 63.200 0.202 0.000 0.776 99 S HN 0.300 nan 8.310 nan 0.000 0.526 100 L N 0.866 122.189 121.223 0.167 0.000 2.371 100 L HA 0.494 4.822 4.340 -0.019 0.000 0.262 100 L C -0.065 176.858 176.870 0.087 0.000 1.006 100 L CA -0.909 53.996 54.840 0.109 0.000 0.818 100 L CB 1.597 43.712 42.059 0.092 0.000 1.354 100 L HN -0.176 nan 8.230 nan 0.000 0.415 101 D N 1.381 121.813 120.400 0.053 0.000 2.263 101 D HA -0.091 4.537 4.640 -0.019 0.000 0.208 101 D C 1.708 178.012 176.300 0.007 0.000 0.971 101 D CA 1.282 55.302 54.000 0.032 0.000 0.867 101 D CB 0.110 40.919 40.800 0.015 0.000 0.929 101 D HN 0.839 nan 8.370 nan 0.000 0.492 102 G N 0.054 108.852 108.800 -0.003 0.000 2.920 102 G HA2 -0.038 3.910 3.960 -0.019 0.000 0.208 102 G HA3 -0.038 3.910 3.960 -0.019 0.000 0.208 102 G C 0.526 175.375 174.900 -0.086 0.000 1.159 102 G CA 0.045 45.118 45.100 -0.045 0.000 0.784 102 G HN 0.368 nan 8.290 nan 0.000 0.535 103 Q N -3.414 116.341 119.800 -0.075 0.000 2.534 103 Q HA 0.608 4.937 4.340 -0.019 0.000 0.290 103 Q C 0.094 175.959 176.000 -0.226 0.000 0.991 103 Q CA -0.531 55.137 55.803 -0.225 0.000 0.783 103 Q CB 1.539 30.192 28.738 -0.142 0.000 1.470 103 Q HN 0.353 nan 8.270 nan 0.000 0.406 104 G N 0.493 108.921 108.800 -0.620 0.000 3.211 104 G HA2 -0.160 3.788 3.960 -0.019 0.000 0.202 104 G HA3 -0.160 3.788 3.960 -0.019 0.000 0.202 104 G C 0.063 174.821 174.900 -0.237 0.000 1.035 104 G CA 0.092 44.989 45.100 -0.338 0.000 0.846 104 G HN 1.108 nan 8.290 nan 0.000 0.464 105 S N 0.440 116.039 115.700 -0.168 0.000 2.603 105 S HA 0.613 5.072 4.470 -0.019 0.000 0.268 105 S C 0.821 175.422 174.600 0.001 0.000 1.317 105 S CA 0.557 58.822 58.200 0.107 0.000 1.012 105 S CB 2.128 65.546 63.200 0.363 0.000 0.926 105 S HN 0.351 nan 8.310 nan 0.000 0.539 106 E N 0.595 120.898 120.200 0.172 0.000 2.079 106 E HA 0.040 4.378 4.350 -0.019 0.000 0.191 106 E C -0.092 176.515 176.600 0.012 0.000 0.961 106 E CA 0.496 56.955 56.400 0.099 0.000 0.823 106 E CB -0.162 29.550 29.700 0.021 0.000 0.789 106 E HN 0.764 nan 8.360 nan 0.000 0.459 107 H N 0.550 119.737 119.070 0.195 0.000 2.607 107 H HA 0.160 4.704 4.556 -0.020 0.000 0.367 107 H C 0.063 175.543 175.328 0.252 0.000 1.181 107 H CA 0.421 56.586 56.048 0.195 0.000 1.402 107 H CB 1.025 30.945 29.762 0.264 0.000 1.474 107 H HN 0.018 nan 8.280 nan 0.000 0.596 108 T N -1.226 113.445 114.554 0.194 0.000 2.906 108 T HA 0.603 4.942 4.350 -0.019 0.000 0.295 108 T C -0.958 173.713 174.700 -0.049 0.000 1.075 108 T CA -1.013 61.093 62.100 0.010 0.000 1.005 108 T CB 1.195 70.020 68.868 -0.072 0.000 1.136 108 T HN 0.272 nan 8.240 nan 0.000 0.498 109 V N 2.403 122.230 119.914 -0.144 0.000 2.376 109 V HA 0.368 4.476 4.120 -0.019 0.000 0.287 109 V C -0.487 175.516 176.094 -0.151 0.000 1.015 109 V CA -0.613 61.584 62.300 -0.173 0.000 0.834 109 V CB 0.671 32.434 31.823 -0.099 0.000 1.001 109 V HN 1.120 nan 8.190 nan 0.000 0.428 110 D N 4.867 125.177 120.400 -0.149 0.000 2.708 110 D HA -0.172 4.456 4.640 -0.019 0.000 0.236 110 D C 1.042 177.285 176.300 -0.094 0.000 1.146 110 D CA 0.943 54.883 54.000 -0.099 0.000 0.662 110 D CB -0.438 40.322 40.800 -0.066 0.000 1.059 110 D HN 0.844 nan 8.370 nan 0.000 0.428 111 K N -2.820 117.516 120.400 -0.106 0.000 3.547 111 K HA -0.262 4.046 4.320 -0.019 0.000 0.309 111 K C 0.576 177.092 176.600 -0.140 0.000 1.324 111 K CA 1.353 57.578 56.287 -0.102 0.000 0.988 111 K CB -1.389 31.066 32.500 -0.075 0.000 1.261 111 K HN 0.578 nan 8.250 nan 0.000 0.444 112 K N 2.414 122.702 120.400 -0.187 0.000 2.322 112 K HA 0.153 4.462 4.320 -0.019 0.000 0.283 112 K C -0.355 176.023 176.600 -0.370 0.000 1.042 112 K CA 0.028 56.142 56.287 -0.289 0.000 0.958 112 K CB 0.580 32.864 32.500 -0.359 0.000 0.984 112 K HN -0.010 nan 8.250 nan 0.000 0.473 113 K N 3.145 123.322 120.400 -0.371 0.000 2.138 113 K HA 0.229 4.538 4.320 -0.019 0.000 0.263 113 K C -0.961 175.374 176.600 -0.442 0.000 0.965 113 K CA -0.678 55.405 56.287 -0.340 0.000 0.868 113 K CB 0.999 33.317 32.500 -0.303 0.000 1.083 113 K HN 0.395 nan 8.250 nan 0.000 0.443 114 Y N -0.404 119.786 120.300 -0.183 0.000 2.568 114 Y HA 0.241 4.779 4.550 -0.020 0.000 0.327 114 Y C 1.238 177.115 175.900 -0.038 0.000 1.163 114 Y CA -0.320 57.724 58.100 -0.093 0.000 1.219 114 Y CB 1.381 39.821 38.460 -0.033 0.000 1.308 114 Y HN 0.744 nan 8.280 nan 0.000 0.503 115 A N 0.890 123.825 122.820 0.193 0.000 2.015 115 A HA 0.362 4.671 4.320 -0.019 0.000 0.219 115 A C 0.739 178.438 177.584 0.191 0.000 1.163 115 A CA 1.678 53.792 52.037 0.128 0.000 0.646 115 A CB -0.517 18.539 19.000 0.093 0.000 0.806 115 A HN 0.773 nan 8.150 nan 0.000 0.448 116 A N -1.817 121.165 122.820 0.270 0.000 2.540 116 A HA 0.657 4.966 4.320 -0.019 0.000 0.291 116 A C -1.062 176.763 177.584 0.402 0.000 1.083 116 A CA -0.249 52.008 52.037 0.366 0.000 0.650 116 A CB 0.675 19.897 19.000 0.369 0.000 1.292 116 A HN 0.209 nan 8.150 nan 0.000 0.435 117 E N -0.046 120.412 120.200 0.429 0.000 2.290 117 E HA 0.515 4.853 4.350 -0.019 0.000 0.274 117 E C -2.010 174.688 176.600 0.163 0.000 0.889 117 E CA -0.647 55.924 56.400 0.285 0.000 0.760 117 E CB 1.803 31.650 29.700 0.246 0.000 1.206 117 E HN 0.756 nan 8.360 nan 0.000 0.419 118 L N 4.594 125.838 121.223 0.035 0.000 2.289 118 L HA 0.427 4.755 4.340 -0.019 0.000 0.285 118 L C -1.476 175.323 176.870 -0.119 0.000 1.049 118 L CA -0.079 54.602 54.840 -0.266 0.000 0.804 118 L CB 0.968 42.845 42.059 -0.302 0.000 1.195 118 L HN 0.624 nan 8.230 nan 0.000 0.428 119 H N 5.557 124.466 119.070 -0.269 0.000 2.646 119 H HA 0.470 5.014 4.556 -0.020 0.000 0.328 119 H C -1.071 174.129 175.328 -0.213 0.000 0.998 119 H CA -0.849 55.094 56.048 -0.175 0.000 1.225 119 H CB 1.452 31.114 29.762 -0.167 0.000 1.457 119 H HN 0.497 nan 8.280 nan 0.000 0.505 120 L N 4.634 125.885 121.223 0.048 0.000 2.262 120 L HA 0.264 4.592 4.340 -0.019 0.000 0.288 120 L C -0.432 176.426 176.870 -0.020 0.000 1.035 120 L CA -0.699 54.150 54.840 0.015 0.000 0.820 120 L CB 1.201 43.307 42.059 0.078 0.000 1.204 120 L HN 0.366 nan 8.230 nan 0.000 0.424 121 V N 2.920 122.796 119.914 -0.064 0.000 2.432 121 V HA 0.329 4.437 4.120 -0.019 0.000 0.275 121 V C -0.428 175.612 176.094 -0.091 0.000 1.043 121 V CA -0.561 61.755 62.300 0.026 0.000 0.925 121 V CB 0.755 32.681 31.823 0.171 0.000 0.985 121 V HN 0.625 nan 8.190 nan 0.000 0.466 122 H N 3.492 122.665 119.070 0.172 0.000 2.690 122 H HA 0.648 5.194 4.556 -0.017 0.000 0.368 122 H C -0.709 174.875 175.328 0.426 0.000 1.150 122 H CA -0.681 55.501 56.048 0.222 0.000 1.174 122 H CB 1.603 31.444 29.762 0.131 0.000 1.684 122 H HN 0.783 nan 8.280 nan 0.000 0.538 123 W N 1.137 122.678 121.300 0.402 0.000 2.761 123 W HA 0.433 5.081 4.660 -0.020 0.000 0.340 123 W C -0.731 175.808 176.519 0.033 0.000 1.072 123 W CA -0.921 56.601 57.345 0.296 0.000 1.215 123 W CB 0.985 30.631 29.460 0.311 0.000 1.420 123 W HN 0.448 nan 8.180 nan 0.000 0.519 124 N N 3.122 121.811 118.700 -0.017 0.000 2.427 124 N HA -0.003 4.725 4.740 -0.019 0.000 0.269 124 N C 0.652 176.068 175.510 -0.156 0.000 1.235 124 N CA 0.568 53.260 53.050 -0.597 0.000 0.934 124 N CB 0.871 39.068 38.487 -0.483 0.000 1.121 124 N HN 0.537 nan 8.380 nan 0.000 0.480 128 Y N 1.852 122.210 120.300 0.098 0.000 2.457 128 Y HA 0.335 4.873 4.550 -0.019 0.000 0.263 128 Y C 1.850 177.808 175.900 0.096 0.000 1.164 128 Y CA 0.633 58.781 58.100 0.080 0.000 1.274 128 Y CB 0.917 39.405 38.460 0.047 0.000 1.097 128 Y HN 0.478 nan 8.280 nan 0.000 0.523 129 G N 0.684 109.667 108.800 0.304 0.000 2.708 129 G HA2 -0.358 3.591 3.960 -0.019 0.000 0.229 129 G HA3 -0.358 3.591 3.960 -0.019 0.000 0.229 129 G C -0.044 174.925 174.900 0.116 0.000 1.236 129 G CA 0.736 45.977 45.100 0.235 0.000 0.749 129 G HN 0.518 nan 8.290 nan 0.000 0.515 130 D N -2.064 118.213 120.400 -0.204 0.000 2.599 130 D HA 0.567 5.195 4.640 -0.019 0.000 0.252 130 D C 0.538 176.313 176.300 -0.875 0.000 1.232 130 D CA -0.319 53.258 54.000 -0.705 0.000 0.819 130 D CB 0.059 40.681 40.800 -0.296 0.000 1.401 130 D HN 0.255 nan 8.370 nan 0.000 0.429 131 F N 1.150 120.345 119.950 -1.257 0.000 2.126 131 F HA 0.041 4.559 4.527 -0.016 0.000 0.299 131 F C 2.161 177.741 175.800 -0.368 0.000 1.096 131 F CA 2.485 59.979 58.000 -0.843 0.000 1.255 131 F CB -0.448 38.154 39.000 -0.663 0.000 0.997 131 F HN 0.542 nan 8.300 nan 0.000 0.479 132 G N 0.305 108.958 108.800 -0.245 0.000 2.442 132 G HA2 -0.238 3.710 3.960 -0.019 0.000 0.219 132 G HA3 -0.238 3.710 3.960 -0.019 0.000 0.219 132 G C 1.756 176.498 174.900 -0.263 0.000 1.141 132 G CA 0.763 45.732 45.100 -0.218 0.000 0.763 132 G HN 0.213 nan 8.290 nan 0.000 0.554 133 K N 0.814 121.073 120.400 -0.235 0.000 2.116 133 K HA 0.190 4.499 4.320 -0.019 0.000 0.203 133 K C 2.868 179.287 176.600 -0.302 0.000 1.052 133 K CA 0.968 57.136 56.287 -0.199 0.000 0.952 133 K CB -0.725 31.724 32.500 -0.085 0.000 0.729 133 K HN 0.243 nan 8.250 nan 0.000 0.446 134 A N 1.731 124.384 122.820 -0.279 0.000 1.940 134 A HA -0.139 4.170 4.320 -0.019 0.000 0.219 134 A C 2.259 179.629 177.584 -0.356 0.000 1.176 134 A CA 1.999 53.884 52.037 -0.253 0.000 0.631 134 A CB -0.869 18.140 19.000 0.014 0.000 0.814 134 A HN 0.164 nan 8.150 nan 0.000 0.446 135 V N -2.919 116.718 119.914 -0.462 0.000 3.241 135 V HA -0.104 4.004 4.120 -0.019 0.000 0.269 135 V C 1.349 177.283 176.094 -0.266 0.000 1.151 135 V CA 1.603 63.672 62.300 -0.385 0.000 1.158 135 V CB -0.724 30.815 31.823 -0.474 0.000 0.764 135 V HN 0.536 nan 8.190 nan 0.000 0.508 136 Q N 0.094 119.722 119.800 -0.286 0.000 2.280 136 Q HA 0.306 4.635 4.340 -0.019 0.000 0.201 136 Q C 0.074 175.924 176.000 -0.250 0.000 0.890 136 Q CA 0.237 55.904 55.803 -0.226 0.000 0.947 136 Q CB 0.481 29.097 28.738 -0.203 0.000 1.081 136 Q HN 0.690 nan 8.270 nan 0.000 0.502 137 Q N 0.764 120.369 119.800 -0.324 0.000 2.345 137 Q HA 0.267 4.596 4.340 -0.019 0.000 0.268 137 Q C -1.804 174.115 176.000 -0.136 0.000 1.054 137 Q CA -1.983 53.630 55.803 -0.316 0.000 0.835 137 Q CB 1.841 30.136 28.738 -0.738 0.000 1.339 137 Q HN -0.104 nan 8.270 nan 0.000 0.447 138 P HA -0.142 nan 4.420 nan 0.000 0.222 138 P C 0.103 177.433 177.300 0.049 0.000 1.147 138 P CA 1.343 64.447 63.100 0.006 0.000 0.790 138 P CB 0.405 32.119 31.700 0.024 0.000 0.780 139 D N -1.593 118.869 120.400 0.103 0.000 2.696 139 D HA 0.145 4.774 4.640 -0.019 0.000 0.269 139 D C 1.541 178.028 176.300 0.311 0.000 1.319 139 D CA -0.483 53.635 54.000 0.198 0.000 0.826 139 D CB -0.859 40.074 40.800 0.222 0.000 1.086 139 D HN 0.009 nan 8.370 nan 0.000 0.481 140 G N 0.293 109.201 108.800 0.180 0.000 2.403 140 G HA2 0.119 4.067 3.960 -0.019 0.000 0.216 140 G HA3 0.119 4.067 3.960 -0.019 0.000 0.216 140 G C 0.656 175.738 174.900 0.305 0.000 1.154 140 G CA 0.338 45.554 45.100 0.193 0.000 0.784 140 G HN 0.285 nan 8.290 nan 0.000 0.538 141 L N -0.360 121.011 121.223 0.247 0.000 2.323 141 L HA 0.753 5.082 4.340 -0.019 0.000 0.265 141 L C -0.641 176.292 176.870 0.105 0.000 1.012 141 L CA -1.164 53.839 54.840 0.272 0.000 0.820 141 L CB 2.454 44.581 42.059 0.112 0.000 1.334 141 L HN 0.045 nan 8.230 nan 0.000 0.427 142 A N 1.745 124.572 122.820 0.011 0.000 2.353 142 A HA 0.740 5.049 4.320 -0.019 0.000 0.299 142 A C -1.164 176.285 177.584 -0.225 0.000 1.089 142 A CA -0.431 51.399 52.037 -0.345 0.000 0.736 142 A CB 1.557 20.080 19.000 -0.795 0.000 1.195 142 A HN 0.334 nan 8.150 nan 0.000 0.447 143 V N 3.303 122.932 119.914 -0.475 0.000 2.448 143 V HA 0.395 4.503 4.120 -0.019 0.000 0.295 143 V C -0.558 175.347 176.094 -0.315 0.000 1.025 143 V CA -0.550 61.474 62.300 -0.461 0.000 0.859 143 V CB 1.432 32.597 31.823 -1.097 0.000 0.988 143 V HN 0.812 nan 8.190 nan 0.000 0.431 144 L N 5.007 126.192 121.223 -0.063 0.000 2.260 144 L HA 0.778 5.106 4.340 -0.019 0.000 0.289 144 L C 0.590 177.515 176.870 0.092 0.000 1.057 144 L CA 0.421 55.257 54.840 -0.006 0.000 0.811 144 L CB 0.814 42.899 42.059 0.043 0.000 1.184 144 L HN 0.724 nan 8.230 nan 0.000 0.429 145 G N 6.407 115.288 108.800 0.135 0.000 2.372 145 G HA2 0.639 4.587 3.960 -0.019 0.000 0.323 145 G HA3 0.639 4.587 3.960 -0.019 0.000 0.323 145 G C -0.935 173.917 174.900 -0.079 0.000 1.152 145 G CA -0.416 44.798 45.100 0.189 0.000 0.906 145 G HN 0.579 nan 8.290 nan 0.000 0.460 146 I N 1.599 122.106 120.570 -0.104 0.000 2.466 146 I HA 0.339 4.498 4.170 -0.019 0.000 0.289 146 I C -0.825 175.190 176.117 -0.170 0.000 1.026 146 I CA -0.697 60.504 61.300 -0.165 0.000 1.078 146 I CB 2.147 40.119 38.000 -0.047 0.000 1.249 146 I HN 0.248 nan 8.210 nan 0.000 0.429 147 F N 5.856 125.774 119.950 -0.052 0.000 2.389 147 F HA 0.429 4.944 4.527 -0.020 0.000 0.337 147 F C -0.099 175.622 175.800 -0.132 0.000 1.112 147 F CA -0.463 57.421 58.000 -0.192 0.000 1.192 147 F CB 0.707 39.249 39.000 -0.762 0.000 1.185 147 F HN 0.134 nan 8.300 nan 0.000 0.552 148 L N 3.290 124.633 121.223 0.200 0.000 2.333 148 L HA 0.445 4.773 4.340 -0.019 0.000 0.280 148 L C -0.364 176.624 176.870 0.197 0.000 1.004 148 L CA -0.725 54.213 54.840 0.164 0.000 0.820 148 L CB 1.708 43.871 42.059 0.173 0.000 1.247 148 L HN 0.586 nan 8.230 nan 0.000 0.416 149 K N 2.003 122.502 120.400 0.165 0.000 2.267 149 K HA 0.800 5.108 4.320 -0.019 0.000 0.246 149 K C -1.119 175.536 176.600 0.092 0.000 0.954 149 K CA -0.910 55.495 56.287 0.197 0.000 0.824 149 K CB 2.025 34.668 32.500 0.238 0.000 1.167 149 K HN 0.167 nan 8.250 nan 0.000 0.431 150 V N 1.947 121.899 119.914 0.063 0.000 2.461 150 V HA 0.474 4.582 4.120 -0.019 0.000 0.275 150 V C 0.608 176.714 176.094 0.021 0.000 1.047 150 V CA 0.739 63.051 62.300 0.020 0.000 0.955 150 V CB 0.333 32.158 31.823 0.004 0.000 0.988 150 V HN 1.120 nan 8.190 nan 0.000 0.471 151 G N 3.632 112.439 108.800 0.011 0.000 2.927 151 G HA2 0.177 4.125 3.960 -0.019 0.000 0.111 151 G HA3 0.177 4.125 3.960 -0.019 0.000 0.111 151 G C -0.263 174.641 174.900 0.006 0.000 1.198 151 G CA -0.104 45.004 45.100 0.013 0.000 1.382 151 G HN 0.550 nan 8.290 nan 0.000 0.663 152 S N 0.925 116.631 115.700 0.011 0.000 2.580 152 S HA 0.615 5.074 4.470 -0.019 0.000 0.274 152 S C 0.666 175.271 174.600 0.008 0.000 1.329 152 S CA 0.218 58.424 58.200 0.009 0.000 1.036 152 S CB 1.304 64.512 63.200 0.013 0.000 0.919 152 S HN 1.192 nan 8.310 nan 0.000 0.515 153 A N 1.897 124.721 122.820 0.007 0.000 2.425 153 A HA 0.417 4.726 4.320 -0.019 0.000 0.242 153 A C 0.174 177.772 177.584 0.023 0.000 1.077 153 A CA -0.172 51.870 52.037 0.008 0.000 0.781 153 A CB 0.051 19.056 19.000 0.008 0.000 1.020 153 A HN 0.575 nan 8.150 nan 0.000 0.494 154 K N 2.587 123.007 120.400 0.033 0.000 2.292 154 K HA 0.453 4.761 4.320 -0.019 0.000 0.270 154 K C -2.289 174.356 176.600 0.075 0.000 1.062 154 K CA -2.203 54.118 56.287 0.057 0.000 0.916 154 K CB 1.069 33.614 32.500 0.076 0.000 1.166 154 K HN 0.285 nan 8.250 nan 0.000 0.458 155 P HA -0.148 nan 4.420 nan 0.000 0.215 155 P C 0.909 178.275 177.300 0.110 0.000 1.157 155 P CA 1.335 64.478 63.100 0.072 0.000 0.874 155 P CB 0.228 31.957 31.700 0.049 0.000 0.790 156 G N -0.864 108.005 108.800 0.115 0.000 2.535 156 G HA2 -0.194 3.754 3.960 -0.019 0.000 0.218 156 G HA3 -0.194 3.754 3.960 -0.019 0.000 0.218 156 G C 1.296 176.393 174.900 0.327 0.000 1.122 156 G CA 0.251 45.446 45.100 0.159 0.000 0.769 156 G HN 0.249 nan 8.290 nan 0.000 0.549 157 L N -0.518 120.876 121.223 0.285 0.000 2.477 157 L HA 0.321 4.649 4.340 -0.019 0.000 0.220 157 L C 2.462 179.499 176.870 0.279 0.000 1.106 157 L CA 0.943 55.988 54.840 0.342 0.000 0.851 157 L CB 0.052 42.261 42.059 0.249 0.000 0.994 157 L HN 0.151 nan 8.230 nan 0.000 0.462 158 Q N 0.153 120.079 119.800 0.209 0.000 2.135 158 Q HA -0.214 4.114 4.340 -0.019 0.000 0.204 158 Q C 1.966 178.074 176.000 0.180 0.000 0.981 158 Q CA 1.682 57.577 55.803 0.153 0.000 0.856 158 Q CB -0.069 28.735 28.738 0.110 0.000 0.902 158 Q HN 0.282 nan 8.270 nan 0.000 0.425 159 K N -0.657 119.910 120.400 0.278 0.000 2.152 159 K HA -0.078 4.230 4.320 -0.019 0.000 0.206 159 K C 2.020 178.823 176.600 0.339 0.000 1.048 159 K CA 1.220 57.700 56.287 0.322 0.000 0.933 159 K CB -0.521 32.244 32.500 0.441 0.000 0.721 159 K HN 0.179 nan 8.250 nan 0.000 0.447 160 V N 0.902 120.977 119.914 0.268 0.000 2.323 160 V HA -0.168 3.940 4.120 -0.019 0.000 0.244 160 V C 2.512 178.511 176.094 -0.158 0.000 1.041 160 V CA 1.150 63.434 62.300 -0.026 0.000 1.025 160 V CB -0.423 31.429 31.823 0.048 0.000 0.656 160 V HN -0.058 nan 8.190 nan 0.000 0.451 161 V N 0.394 120.296 119.914 -0.021 0.000 2.332 161 V HA -0.285 3.823 4.120 -0.019 0.000 0.248 161 V C 2.225 178.262 176.094 -0.095 0.000 1.055 161 V CA 2.269 64.537 62.300 -0.053 0.000 1.038 161 V CB -0.706 31.143 31.823 0.043 0.000 0.651 161 V HN 0.567 nan 8.190 nan 0.000 0.450 162 D N -0.689 119.693 120.400 -0.030 0.000 2.310 162 D HA -0.086 4.543 4.640 -0.019 0.000 0.212 162 D C 1.862 178.123 176.300 -0.064 0.000 0.965 162 D CA 0.982 54.964 54.000 -0.029 0.000 0.879 162 D CB 0.197 41.010 40.800 0.022 0.000 0.921 162 D HN 0.390 nan 8.370 nan 0.000 0.510 163 V N 0.548 120.396 119.914 -0.110 0.000 3.608 163 V HA 0.021 4.129 4.120 -0.019 0.000 0.269 163 V C 2.040 177.973 176.094 -0.268 0.000 1.245 163 V CA 0.265 62.475 62.300 -0.151 0.000 1.138 163 V CB -0.130 31.609 31.823 -0.139 0.000 0.841 163 V HN 0.113 nan 8.190 nan 0.000 0.451 164 L N -0.280 120.732 121.223 -0.352 0.000 2.187 164 L HA -0.164 4.164 4.340 -0.019 0.000 0.213 164 L C 2.223 178.931 176.870 -0.270 0.000 1.100 164 L CA 1.714 56.297 54.840 -0.429 0.000 0.765 164 L CB -0.719 41.035 42.059 -0.509 0.000 0.904 164 L HN 0.356 nan 8.230 nan 0.000 0.437 165 D N -0.158 120.131 120.400 -0.185 0.000 2.178 165 D HA -0.140 4.488 4.640 -0.019 0.000 0.201 165 D C 2.275 178.507 176.300 -0.114 0.000 0.980 165 D CA 1.751 55.676 54.000 -0.126 0.000 0.842 165 D CB 0.060 40.807 40.800 -0.088 0.000 0.948 165 D HN 0.418 nan 8.370 nan 0.000 0.472 166 S N 0.406 116.031 115.700 -0.126 0.000 2.527 166 S HA -0.030 4.429 4.470 -0.019 0.000 0.222 166 S C 1.541 176.071 174.600 -0.116 0.000 0.985 166 S CA -0.101 58.037 58.200 -0.104 0.000 0.921 166 S CB -0.419 62.728 63.200 -0.089 0.000 0.772 166 S HN 0.445 nan 8.310 nan 0.000 0.529 167 I N -2.331 118.145 120.570 -0.157 0.000 3.083 167 I HA 0.501 4.659 4.170 -0.019 0.000 0.336 167 I C 1.003 177.039 176.117 -0.135 0.000 1.497 167 I CA -0.765 60.447 61.300 -0.148 0.000 0.936 167 I CB 0.462 38.345 38.000 -0.195 0.000 1.671 167 I HN -0.049 nan 8.210 nan 0.000 0.535 168 K N 1.819 122.153 120.400 -0.110 0.000 2.103 168 K HA -0.074 4.235 4.320 -0.019 0.000 0.207 168 K C 0.830 177.399 176.600 -0.053 0.000 1.048 168 K CA 1.959 58.194 56.287 -0.086 0.000 0.930 168 K CB 0.050 32.510 32.500 -0.067 0.000 0.716 168 K HN 0.704 nan 8.250 nan 0.000 0.444 169 T N -1.490 113.039 114.554 -0.042 0.000 2.945 169 T HA 0.237 4.576 4.350 -0.019 0.000 0.286 169 T C -0.562 174.126 174.700 -0.019 0.000 1.025 169 T CA -1.102 60.986 62.100 -0.020 0.000 1.039 169 T CB 1.810 70.669 68.868 -0.015 0.000 1.068 169 T HN 0.101 nan 8.240 nan 0.000 0.497 170 K N 0.218 120.616 120.400 -0.003 0.000 2.511 170 K HA 0.304 4.612 4.320 -0.019 0.000 0.280 170 K C 1.410 177.996 176.600 -0.024 0.000 1.008 170 K CA 1.300 57.581 56.287 -0.010 0.000 1.050 170 K CB -0.646 31.849 32.500 -0.007 0.000 0.889 170 K HN 1.116 nan 8.250 nan 0.000 0.484 171 G N 3.041 111.823 108.800 -0.030 0.000 2.234 171 G HA2 -0.201 3.747 3.960 -0.019 0.000 0.235 171 G HA3 -0.201 3.747 3.960 -0.019 0.000 0.235 171 G C -0.348 174.531 174.900 -0.036 0.000 0.997 171 G CA -0.160 44.921 45.100 -0.031 0.000 0.623 171 G HN 0.545 nan 8.290 nan 0.000 0.514 172 K N 1.564 121.938 120.400 -0.042 0.000 2.298 172 K HA 0.582 4.890 4.320 -0.019 0.000 0.280 172 K C 0.470 177.031 176.600 -0.065 0.000 1.032 172 K CA 0.608 56.864 56.287 -0.052 0.000 0.958 172 K CB 1.499 33.964 32.500 -0.059 0.000 0.978 172 K HN 0.793 nan 8.250 nan 0.000 0.472 173 S N -0.040 115.622 115.700 -0.063 0.000 2.595 173 S HA 0.871 5.329 4.470 -0.019 0.000 0.281 173 S C -1.122 173.436 174.600 -0.070 0.000 1.117 173 S CA -0.966 57.190 58.200 -0.073 0.000 0.873 173 S CB 2.245 65.410 63.200 -0.058 0.000 1.108 173 S HN 0.610 nan 8.310 nan 0.000 0.477 174 A N 1.051 123.825 122.820 -0.076 0.000 2.549 174 A HA 0.666 4.974 4.320 -0.019 0.000 0.297 174 A C -1.285 176.295 177.584 -0.008 0.000 1.061 174 A CA -0.844 51.165 52.037 -0.047 0.000 0.690 174 A CB 0.963 19.925 19.000 -0.063 0.000 1.287 174 A HN 0.814 nan 8.150 nan 0.000 0.402 175 D N 0.579 120.989 120.400 0.017 0.000 2.455 175 D HA 0.284 4.912 4.640 -0.019 0.000 0.241 175 D C -1.221 175.160 176.300 0.135 0.000 1.138 175 D CA 1.347 55.371 54.000 0.040 0.000 0.877 175 D CB 0.705 41.515 40.800 0.016 0.000 1.187 175 D HN 0.331 nan 8.370 nan 0.000 0.451 176 F N 1.988 121.877 119.950 -0.102 0.000 2.971 176 F HA 0.090 4.612 4.527 -0.008 0.000 0.373 176 F C -0.170 175.576 175.800 -0.090 0.000 1.288 176 F CA -0.569 57.367 58.000 -0.107 0.000 1.204 176 F CB 0.586 39.481 39.000 -0.175 0.000 1.852 176 F HN 0.090 nan 8.300 nan 0.000 0.624 177 T N -0.825 113.617 114.554 -0.186 0.000 2.927 177 T HA 0.383 4.722 4.350 -0.019 0.000 0.281 177 T C 0.321 174.903 174.700 -0.197 0.000 0.998 177 T CA -0.404 61.600 62.100 -0.160 0.000 1.019 177 T CB 1.355 70.173 68.868 -0.082 0.000 1.061 177 T HN 0.488 nan 8.240 nan 0.000 0.518 178 N N -1.162 117.475 118.700 -0.105 0.000 2.725 178 N HA -0.181 4.548 4.740 -0.019 0.000 0.249 178 N C -1.075 174.396 175.510 -0.064 0.000 1.103 178 N CA 0.493 53.502 53.050 -0.068 0.000 0.707 178 N CB -1.748 36.699 38.487 -0.068 0.000 1.043 178 N HN 0.644 nan 8.380 nan 0.000 0.553 179 F N 1.390 121.220 119.950 -0.200 0.000 2.411 179 F HA 0.355 4.875 4.527 -0.011 0.000 0.350 179 F C 0.178 176.047 175.800 0.115 0.000 1.114 179 F CA -1.103 56.829 58.000 -0.112 0.000 1.135 179 F CB 0.820 39.723 39.000 -0.161 0.000 1.120 179 F HN -0.045 nan 8.300 nan 0.000 0.495 180 D N 8.577 128.576 120.400 -0.668 0.000 2.396 180 D HA 0.250 4.878 4.640 -0.019 0.000 0.225 180 D C -1.717 174.274 176.300 -0.515 0.000 1.121 180 D CA -2.356 51.416 54.000 -0.380 0.000 0.853 180 D CB 1.657 42.307 40.800 -0.249 0.000 1.043 180 D HN 0.320 nan 8.370 nan 0.000 0.500 181 P HA -0.061 nan 4.420 nan 0.000 0.230 181 P C 1.019 178.356 177.300 0.060 0.000 1.158 181 P CA 0.327 63.451 63.100 0.041 0.000 0.769 181 P CB 0.462 32.137 31.700 -0.042 0.000 0.807 182 R N -0.129 120.416 120.500 0.075 0.000 2.193 182 R HA -0.007 4.321 4.340 -0.019 0.000 0.229 182 R C 2.382 178.696 176.300 0.023 0.000 1.110 182 R CA 1.218 57.375 56.100 0.095 0.000 0.988 182 R CB -0.896 29.443 30.300 0.066 0.000 0.871 182 R HN 0.235 nan 8.270 nan 0.000 0.458 183 G N 0.083 108.864 108.800 -0.032 0.000 2.848 183 G HA2 -0.061 3.887 3.960 -0.019 0.000 0.208 183 G HA3 -0.061 3.887 3.960 -0.019 0.000 0.208 183 G C 1.070 176.001 174.900 0.052 0.000 1.152 183 G CA 0.054 45.148 45.100 -0.009 0.000 0.789 183 G HN 0.175 nan 8.290 nan 0.000 0.531 184 L N -0.091 121.169 121.223 0.062 0.000 2.693 184 L HA 0.398 4.727 4.340 -0.019 0.000 0.235 184 L C 0.410 177.307 176.870 0.045 0.000 1.127 184 L CA -0.164 54.723 54.840 0.078 0.000 0.914 184 L CB 0.220 42.305 42.059 0.044 0.000 1.193 184 L HN 0.052 nan 8.230 nan 0.000 0.502 185 L N 1.669 122.913 121.223 0.036 0.000 2.334 185 L HA 0.374 4.703 4.340 -0.019 0.000 0.277 185 L C -1.826 175.047 176.870 0.005 0.000 1.075 185 L CA -1.765 53.084 54.840 0.015 0.000 0.804 185 L CB 0.651 42.711 42.059 0.003 0.000 1.174 185 L HN -0.139 nan 8.230 nan 0.000 0.438 186 P HA 0.064 nan 4.420 nan 0.000 0.277 186 P C 0.150 177.435 177.300 -0.026 0.000 1.271 186 P CA -0.452 62.641 63.100 -0.012 0.000 0.795 186 P CB 1.082 32.770 31.700 -0.020 0.000 1.101 187 E N -0.039 120.143 120.200 -0.029 0.000 2.047 187 E HA -0.086 4.253 4.350 -0.019 0.000 0.191 187 E C 0.587 177.156 176.600 -0.051 0.000 0.987 187 E CA 0.729 57.107 56.400 -0.036 0.000 0.799 187 E CB -0.073 29.607 29.700 -0.034 0.000 0.752 187 E HN 0.390 nan 8.360 nan 0.000 0.449 188 S N -0.555 115.104 115.700 -0.068 0.000 2.585 188 S HA 0.278 4.736 4.470 -0.019 0.000 0.277 188 S C 0.382 174.931 174.600 -0.086 0.000 1.241 188 S CA -0.663 57.483 58.200 -0.090 0.000 1.041 188 S CB 1.022 64.141 63.200 -0.136 0.000 0.987 188 S HN 0.306 nan 8.310 nan 0.000 0.512 189 L N 2.741 123.923 121.223 -0.069 0.000 2.965 189 L HA 0.325 4.653 4.340 -0.019 0.000 0.254 189 L C -0.191 176.700 176.870 0.035 0.000 1.220 189 L CA -0.319 54.506 54.840 -0.024 0.000 1.023 189 L CB 0.030 42.080 42.059 -0.015 0.000 1.355 189 L HN 0.541 nan 8.230 nan 0.000 0.545 190 D N 1.229 121.561 120.400 -0.113 0.000 2.443 190 D HA 0.214 4.843 4.640 -0.019 0.000 0.239 190 D C -0.444 175.760 176.300 -0.160 0.000 1.136 190 D CA 0.759 54.627 54.000 -0.221 0.000 0.879 190 D CB 0.813 41.250 40.800 -0.606 0.000 1.195 190 D HN 0.119 nan 8.370 nan 0.000 0.443 191 Y N -1.627 118.620 120.300 -0.089 0.000 2.670 191 Y HA 0.611 5.150 4.550 -0.019 0.000 0.334 191 Y C -1.498 174.407 175.900 0.009 0.000 1.185 191 Y CA -1.449 56.603 58.100 -0.079 0.000 1.053 191 Y CB 1.059 39.516 38.460 -0.005 0.000 1.298 191 Y HN 0.233 nan 8.280 nan 0.000 0.459 192 W N 0.728 122.303 121.300 0.458 0.000 2.706 192 W HA 0.648 5.296 4.660 -0.020 0.000 0.346 192 W C -0.769 176.012 176.519 0.436 0.000 1.071 192 W CA -0.741 56.807 57.345 0.338 0.000 1.206 192 W CB 2.325 31.949 29.460 0.274 0.000 1.413 192 W HN 0.723 nan 8.180 nan 0.000 0.542 193 T N 2.356 117.275 114.554 0.608 0.000 2.916 193 T HA 0.661 5.000 4.350 -0.019 0.000 0.305 193 T C -1.761 173.211 174.700 0.454 0.000 1.119 193 T CA -0.222 62.158 62.100 0.465 0.000 1.008 193 T CB 1.382 70.467 68.868 0.363 0.000 1.129 193 T HN 0.325 nan 8.240 nan 0.000 0.480 194 Y N 1.791 122.236 120.300 0.240 0.000 2.641 194 Y HA 0.749 5.287 4.550 -0.020 0.000 0.333 194 Y C -3.284 172.754 175.900 0.231 0.000 1.174 194 Y CA -2.476 55.742 58.100 0.197 0.000 1.057 194 Y CB 0.638 39.198 38.460 0.166 0.000 1.322 194 Y HN 0.404 nan 8.280 nan 0.000 0.457 195 P HA 0.489 nan 4.420 nan 0.000 0.287 195 P C -0.448 176.917 177.300 0.107 0.000 1.281 195 P CA 0.464 63.598 63.100 0.056 0.000 0.781 195 P CB 1.875 33.644 31.700 0.115 0.000 0.903 196 G N 1.852 110.716 108.800 0.106 0.000 3.003 196 G HA2 0.657 4.605 3.960 -0.019 0.000 0.243 196 G HA3 0.657 4.605 3.960 -0.019 0.000 0.243 196 G C -0.937 174.137 174.900 0.291 0.000 1.176 196 G CA -0.380 44.894 45.100 0.291 0.000 0.812 196 G HN 0.649 nan 8.290 nan 0.000 0.584 197 S N -1.557 114.396 115.700 0.421 0.000 2.732 197 S HA 0.728 5.186 4.470 -0.019 0.000 0.293 197 S C -0.619 174.216 174.600 0.391 0.000 1.159 197 S CA -0.756 57.617 58.200 0.289 0.000 0.847 197 S CB 1.079 64.391 63.200 0.185 0.000 1.169 197 S HN 0.590 nan 8.310 nan 0.000 0.501 198 L N 1.412 122.763 121.223 0.213 0.000 2.439 198 L HA 0.301 4.630 4.340 -0.019 0.000 0.269 198 L C 1.673 178.686 176.870 0.239 0.000 1.179 198 L CA 0.042 55.016 54.840 0.224 0.000 0.828 198 L CB 0.909 43.016 42.059 0.080 0.000 1.106 198 L HN 1.099 nan 8.230 nan 0.000 0.467 199 T N -3.643 111.104 114.554 0.321 0.000 3.086 199 T HA 0.088 4.427 4.350 -0.019 0.000 0.250 199 T C 0.475 175.312 174.700 0.228 0.000 1.074 199 T CA 0.040 62.312 62.100 0.286 0.000 0.988 199 T CB -0.297 68.761 68.868 0.316 0.000 0.988 199 T HN 0.707 nan 8.240 nan 0.000 0.530 200 T N -0.823 113.719 114.554 -0.019 0.000 2.907 200 T HA 0.641 4.979 4.350 -0.019 0.000 0.292 200 T C -3.367 170.793 174.700 -0.900 0.000 1.043 200 T CA -2.474 59.302 62.100 -0.540 0.000 1.003 200 T CB 1.739 70.382 68.868 -0.374 0.000 1.084 200 T HN -0.235 nan 8.240 nan 0.000 0.483 201 P HA 0.129 nan 4.420 nan 0.000 0.266 201 P C -1.507 175.181 177.300 -1.021 0.000 1.193 201 P CA -1.062 60.971 63.100 -1.777 0.000 0.770 201 P CB 0.087 30.029 31.700 -2.931 0.000 0.836 202 P HA 0.005 nan 4.420 nan 0.000 0.239 202 P C 0.239 177.275 177.300 -0.440 0.000 1.184 202 P CA 0.438 63.144 63.100 -0.655 0.000 0.760 202 P CB -0.122 31.443 31.700 -0.226 0.000 0.884 203 L N -2.857 118.128 121.223 -0.397 0.000 4.001 203 L HA -0.207 4.121 4.340 -0.019 0.000 0.413 203 L C 0.430 177.263 176.870 -0.062 0.000 1.185 203 L CA 0.028 54.761 54.840 -0.179 0.000 0.963 203 L CB -2.308 39.661 42.059 -0.149 0.000 1.976 203 L HN 0.084 nan 8.230 nan 0.000 0.939 204 L N 0.819 121.999 121.223 -0.071 0.000 2.485 204 L HA 0.002 4.331 4.340 -0.019 0.000 0.275 204 L C 1.239 178.110 176.870 0.002 0.000 1.207 204 L CA 0.459 55.276 54.840 -0.039 0.000 0.855 204 L CB 0.162 42.178 42.059 -0.072 0.000 1.114 204 L HN 0.165 nan 8.230 nan 0.000 0.485 205 E N 2.644 122.852 120.200 0.013 0.000 2.028 205 E HA 0.091 4.430 4.350 -0.019 0.000 0.275 205 E C 0.162 176.772 176.600 0.016 0.000 1.171 205 E CA -0.237 56.188 56.400 0.042 0.000 1.186 205 E CB 0.108 29.839 29.700 0.052 0.000 1.256 205 E HN 0.723 nan 8.360 nan 0.000 0.474 206 C N -1.176 118.124 119.300 -0.000 0.000 3.386 206 C HA 0.408 4.856 4.460 -0.019 0.000 0.279 206 C C 0.392 175.367 174.990 -0.026 0.000 1.508 206 C CA -0.636 58.366 59.018 -0.027 0.000 1.801 206 C CB -0.989 26.704 27.740 -0.079 0.000 2.798 206 C HN 0.163 nan 8.230 nan 0.000 0.605 207 V N 1.832 121.722 119.914 -0.039 0.000 2.459 207 V HA 0.494 4.603 4.120 -0.019 0.000 0.295 207 V C 0.082 176.054 176.094 -0.204 0.000 1.029 207 V CA 0.318 62.513 62.300 -0.174 0.000 0.874 207 V CB 1.789 33.398 31.823 -0.357 0.000 0.985 207 V HN 0.433 nan 8.190 nan 0.000 0.438 208 T N 4.395 118.788 114.554 -0.269 0.000 2.753 208 T HA 0.330 4.669 4.350 -0.019 0.000 0.297 208 T C -0.599 173.875 174.700 -0.377 0.000 0.981 208 T CA -0.076 61.883 62.100 -0.236 0.000 0.956 208 T CB 0.147 68.892 68.868 -0.204 0.000 0.936 208 T HN 0.558 nan 8.240 nan 0.000 0.463 209 W N 3.650 124.736 121.300 -0.356 0.000 2.315 209 W HA 0.570 5.216 4.660 -0.023 0.000 0.316 209 W C 0.028 176.429 176.519 -0.196 0.000 1.211 209 W CA -0.731 56.416 57.345 -0.329 0.000 1.201 209 W CB 0.552 29.680 29.460 -0.553 0.000 1.184 209 W HN 0.442 nan 8.180 nan 0.000 0.544 210 I N 4.547 125.157 120.570 0.067 0.000 2.466 210 I HA 0.195 4.353 4.170 -0.019 0.000 0.279 210 I C -0.865 175.323 176.117 0.118 0.000 1.033 210 I CA -0.875 60.432 61.300 0.012 0.000 1.123 210 I CB 0.916 38.749 38.000 -0.277 0.000 1.237 210 I HN -0.085 nan 8.210 nan 0.000 0.460 211 V N 6.896 126.962 119.914 0.253 0.000 2.347 211 V HA 0.371 4.479 4.120 -0.019 0.000 0.280 211 V C 0.387 176.635 176.094 0.258 0.000 1.021 211 V CA -0.597 61.817 62.300 0.190 0.000 0.847 211 V CB 1.578 33.513 31.823 0.187 0.000 0.990 211 V HN 0.494 nan 8.190 nan 0.000 0.444 212 L N 4.354 125.626 121.223 0.083 0.000 2.426 212 L HA 0.274 4.603 4.340 -0.019 0.000 0.271 212 L C 1.667 178.578 176.870 0.069 0.000 1.169 212 L CA -0.032 54.834 54.840 0.044 0.000 0.836 212 L CB 0.548 42.597 42.059 -0.016 0.000 1.112 212 L HN 0.712 nan 8.230 nan 0.000 0.465 213 K N 2.286 122.577 120.400 -0.181 0.000 2.103 213 K HA -0.072 4.236 4.320 -0.019 0.000 0.204 213 K C 0.684 177.273 176.600 -0.018 0.000 1.052 213 K CA 0.867 56.990 56.287 -0.273 0.000 0.945 213 K CB 0.256 32.227 32.500 -0.882 0.000 0.722 213 K HN 0.617 nan 8.250 nan 0.000 0.443 214 E N 1.990 122.140 120.200 -0.083 0.000 2.152 214 E HA 0.160 4.498 4.350 -0.019 0.000 0.285 214 E C -2.437 174.174 176.600 0.018 0.000 1.043 214 E CA -2.548 53.831 56.400 -0.034 0.000 0.839 214 E CB 1.116 30.770 29.700 -0.076 0.000 1.069 214 E HN 0.101 nan 8.360 nan 0.000 0.399 215 P HA 0.200 nan 4.420 nan 0.000 0.276 215 P C -0.611 176.705 177.300 0.026 0.000 1.252 215 P CA -0.302 62.802 63.100 0.007 0.000 0.802 215 P CB 0.603 32.245 31.700 -0.097 0.000 1.035 216 I N -2.120 118.475 120.570 0.042 0.000 2.607 216 I HA 0.667 4.826 4.170 -0.019 0.000 0.305 216 I C -0.206 175.946 176.117 0.060 0.000 0.995 216 I CA -0.890 60.440 61.300 0.050 0.000 1.148 216 I CB 2.000 40.038 38.000 0.063 0.000 1.323 216 I HN 0.219 nan 8.210 nan 0.000 0.461 217 S N 4.299 120.030 115.700 0.051 0.000 2.525 217 S HA 0.814 5.272 4.470 -0.019 0.000 0.290 217 S C -0.291 174.328 174.600 0.032 0.000 1.152 217 S CA -0.539 57.689 58.200 0.046 0.000 1.072 217 S CB 1.609 64.832 63.200 0.038 0.000 1.027 217 S HN 0.965 nan 8.310 nan 0.000 0.500 218 V N -0.282 119.638 119.914 0.010 0.000 3.040 218 V HA 0.897 5.005 4.120 -0.019 0.000 0.312 218 V C 0.066 176.136 176.094 -0.040 0.000 1.115 218 V CA -0.777 61.508 62.300 -0.025 0.000 0.998 218 V CB 1.273 33.046 31.823 -0.085 0.000 1.042 218 V HN 1.169 nan 8.190 nan 0.000 0.433 219 S N 0.905 116.575 115.700 -0.050 0.000 2.632 219 S HA 0.324 4.782 4.470 -0.019 0.000 0.267 219 S C 1.343 175.900 174.600 -0.072 0.000 1.276 219 S CA 0.392 58.565 58.200 -0.045 0.000 0.998 219 S CB 1.283 64.464 63.200 -0.031 0.000 0.953 219 S HN 1.447 nan 8.310 nan 0.000 0.547 220 S N 0.643 116.313 115.700 -0.050 0.000 2.383 220 S HA -0.148 4.310 4.470 -0.019 0.000 0.229 220 S C 1.551 176.110 174.600 -0.068 0.000 1.030 220 S CA 1.726 59.894 58.200 -0.054 0.000 1.002 220 S CB -0.835 62.348 63.200 -0.029 0.000 0.829 220 S HN 0.787 nan 8.310 nan 0.000 0.467 221 E N 1.190 121.356 120.200 -0.055 0.000 2.110 221 E HA -0.103 4.235 4.350 -0.019 0.000 0.193 221 E C 2.351 178.904 176.600 -0.079 0.000 0.988 221 E CA 1.251 57.620 56.400 -0.052 0.000 0.804 221 E CB -0.271 29.409 29.700 -0.032 0.000 0.745 221 E HN 0.642 nan 8.360 nan 0.000 0.458 222 Q N -0.135 119.601 119.800 -0.107 0.000 2.046 222 Q HA -0.096 4.232 4.340 -0.019 0.000 0.200 222 Q C 2.211 178.017 176.000 -0.325 0.000 0.975 222 Q CA 1.509 57.219 55.803 -0.155 0.000 0.836 222 Q CB -0.033 28.613 28.738 -0.153 0.000 0.896 222 Q HN 0.188 nan 8.270 nan 0.000 0.428 223 V N 1.297 120.965 119.914 -0.410 0.000 2.515 223 V HA -0.200 3.909 4.120 -0.019 0.000 0.250 223 V C 2.147 178.059 176.094 -0.303 0.000 1.058 223 V CA 0.908 62.850 62.300 -0.597 0.000 1.064 223 V CB -0.485 31.102 31.823 -0.394 0.000 0.675 223 V HN 0.405 nan 8.190 nan 0.000 0.461 224 L N 0.621 121.753 121.223 -0.153 0.000 2.079 224 L HA -0.168 4.160 4.340 -0.019 0.000 0.210 224 L C 2.367 179.214 176.870 -0.038 0.000 1.081 224 L CA 2.049 56.852 54.840 -0.061 0.000 0.752 224 L CB -0.859 41.176 42.059 -0.039 0.000 0.896 224 L HN 0.375 nan 8.230 nan 0.000 0.433 225 K N -1.479 118.897 120.400 -0.040 0.000 2.211 225 K HA -0.154 4.154 4.320 -0.019 0.000 0.203 225 K C 1.946 178.544 176.600 -0.004 0.000 1.050 225 K CA 0.814 57.092 56.287 -0.016 0.000 0.945 225 K CB -0.131 32.358 32.500 -0.018 0.000 0.732 225 K HN 0.144 nan 8.250 nan 0.000 0.451 226 F N 1.593 121.303 119.950 -0.401 0.000 2.186 226 F HA -0.079 4.444 4.527 -0.006 0.000 0.299 226 F C 1.920 177.503 175.800 -0.361 0.000 1.090 226 F CA 1.111 58.700 58.000 -0.684 0.000 1.307 226 F CB -0.335 37.863 39.000 -1.336 0.000 1.019 226 F HN -0.093 nan 8.300 nan 0.000 0.489 227 R N 0.107 120.636 120.500 0.048 0.000 2.339 227 R HA -0.049 4.280 4.340 -0.019 0.000 0.199 227 R C 1.421 177.794 176.300 0.121 0.000 1.018 227 R CA 0.471 56.699 56.100 0.213 0.000 1.036 227 R CB -0.226 30.182 30.300 0.180 0.000 0.899 227 R HN 0.266 nan 8.270 nan 0.000 0.473 228 K N 0.221 120.649 120.400 0.045 0.000 2.374 228 K HA 0.157 4.465 4.320 -0.019 0.000 0.196 228 K C 0.302 176.898 176.600 -0.007 0.000 1.023 228 K CA -0.009 56.285 56.287 0.012 0.000 1.103 228 K CB 0.417 32.905 32.500 -0.019 0.000 0.848 228 K HN 0.073 nan 8.250 nan 0.000 0.528 229 L N 1.107 122.334 121.223 0.006 0.000 2.476 229 L HA 0.089 4.417 4.340 -0.019 0.000 0.255 229 L C 0.071 176.921 176.870 -0.033 0.000 1.218 229 L CA -0.115 54.717 54.840 -0.013 0.000 0.819 229 L CB 0.411 42.497 42.059 0.044 0.000 1.119 229 L HN 0.113 nan 8.230 nan 0.000 0.485 230 N N -0.504 118.172 118.700 -0.040 0.000 2.269 230 N HA 0.263 4.992 4.740 -0.019 0.000 0.304 230 N C -0.082 175.428 175.510 0.000 0.000 1.072 230 N CA -0.685 52.346 53.050 -0.032 0.000 0.802 230 N CB 1.732 40.226 38.487 0.013 0.000 1.348 230 N HN 0.360 nan 8.380 nan 0.000 0.484 231 F N 0.659 120.642 119.950 0.056 0.000 2.259 231 F HA -0.044 4.449 4.527 -0.057 0.000 0.298 231 F C 1.656 177.451 175.800 -0.009 0.000 1.088 231 F CA 0.382 58.402 58.000 0.033 0.000 1.358 231 F CB -0.219 38.808 39.000 0.046 0.000 1.040 231 F HN 0.505 nan 8.300 nan 0.000 0.505 232 N N 0.633 119.447 118.700 0.191 0.000 2.424 232 N HA 0.206 4.935 4.740 -0.019 0.000 0.257 232 N C 0.392 175.925 175.510 0.038 0.000 1.250 232 N CA 0.233 53.333 53.050 0.083 0.000 0.946 232 N CB 0.780 39.307 38.487 0.068 0.000 1.175 232 N HN 0.088 nan 8.380 nan 0.000 0.477 233 G N -0.795 108.010 108.800 0.009 0.000 2.477 233 G HA2 0.166 4.114 3.960 -0.019 0.000 0.304 233 G HA3 0.166 4.114 3.960 -0.019 0.000 0.304 233 G C -0.451 174.447 174.900 -0.004 0.000 1.175 233 G CA -0.603 44.494 45.100 -0.005 0.000 0.907 233 G HN 0.767 nan 8.290 nan 0.000 0.509 234 E N -0.627 119.567 120.200 -0.010 0.000 2.442 234 E HA 0.331 4.670 4.350 -0.019 0.000 0.262 234 E C 1.417 178.012 176.600 -0.009 0.000 1.004 234 E CA 1.017 57.411 56.400 -0.010 0.000 0.928 234 E CB 0.091 29.782 29.700 -0.015 0.000 0.937 234 E HN 1.047 nan 8.360 nan 0.000 0.446 235 G N 3.506 112.302 108.800 -0.007 0.000 2.268 235 G HA2 -0.293 3.656 3.960 -0.019 0.000 0.240 235 G HA3 -0.293 3.656 3.960 -0.019 0.000 0.240 235 G C 0.053 174.949 174.900 -0.006 0.000 1.010 235 G CA 0.384 45.480 45.100 -0.007 0.000 0.618 235 G HN 0.609 nan 8.290 nan 0.000 0.516 236 E N 1.322 121.519 120.200 -0.004 0.000 2.314 236 E HA 0.464 4.802 4.350 -0.019 0.000 0.262 236 E C -2.425 174.178 176.600 0.006 0.000 1.093 236 E CA -1.940 54.458 56.400 -0.003 0.000 0.908 236 E CB 0.598 30.295 29.700 -0.005 0.000 1.091 236 E HN 0.112 nan 8.360 nan 0.000 0.425 237 P HA -0.074 nan 4.420 nan 0.000 0.264 237 P C -0.748 176.572 177.300 0.033 0.000 1.193 237 P CA 0.398 63.507 63.100 0.015 0.000 0.763 237 P CB 0.332 32.038 31.700 0.010 0.000 0.810 238 E N 3.231 123.453 120.200 0.036 0.000 2.376 238 E HA 0.011 4.350 4.350 -0.019 0.000 0.266 238 E C -0.615 176.032 176.600 0.078 0.000 1.009 238 E CA 0.029 56.459 56.400 0.050 0.000 0.902 238 E CB 0.305 30.027 29.700 0.037 0.000 0.972 238 E HN 0.386 nan 8.360 nan 0.000 0.439 239 E N 4.884 125.153 120.200 0.115 0.000 2.255 239 E HA 0.220 4.559 4.350 -0.019 0.000 0.256 239 E C -0.666 176.032 176.600 0.163 0.000 0.887 239 E CA -0.514 55.999 56.400 0.188 0.000 0.782 239 E CB 1.364 31.235 29.700 0.285 0.000 1.214 239 E HN 0.512 nan 8.360 nan 0.000 0.417 240 L N 2.991 124.277 121.223 0.106 0.000 2.490 240 L HA 0.144 4.472 4.340 -0.019 0.000 0.274 240 L C 0.628 177.368 176.870 -0.216 0.000 1.201 240 L CA 0.315 55.158 54.840 0.005 0.000 0.869 240 L CB 0.278 42.372 42.059 0.058 0.000 1.123 240 L HN 0.536 nan 8.230 nan 0.000 0.484 241 M N 6.142 125.482 119.600 -0.434 0.000 2.557 241 M HA 0.332 4.800 4.480 -0.019 0.000 0.328 241 M C -0.806 175.297 176.300 -0.329 0.000 1.423 241 M CA -0.323 54.363 55.300 -1.023 0.000 1.418 241 M CB -0.091 32.157 32.600 -0.586 0.000 1.381 241 M HN 0.460 nan 8.290 nan 0.000 0.467 242 V N 0.940 120.686 119.914 -0.280 0.000 3.114 242 V HA 0.558 4.666 4.120 -0.019 0.000 0.308 242 V C -0.446 175.650 176.094 0.003 0.000 1.168 242 V CA -0.952 61.333 62.300 -0.025 0.000 1.015 242 V CB 1.958 33.891 31.823 0.183 0.000 1.050 242 V HN 0.742 nan 8.190 nan 0.000 0.433 243 D N 2.272 122.695 120.400 0.038 0.000 2.699 243 D HA -0.151 4.478 4.640 -0.019 0.000 0.239 243 D C 0.232 176.359 176.300 -0.287 0.000 1.136 243 D CA 1.357 55.421 54.000 0.105 0.000 0.668 243 D CB -0.860 39.999 40.800 0.098 0.000 1.060 243 D HN 1.070 nan 8.370 nan 0.000 0.429 244 N N 0.391 118.848 118.700 -0.406 0.000 3.052 244 N HA 0.062 4.791 4.740 -0.019 0.000 0.302 244 N C -0.091 175.141 175.510 -0.463 0.000 1.332 244 N CA -0.559 51.863 53.050 -1.047 0.000 1.129 244 N CB -0.419 37.649 38.487 -0.697 0.000 1.436 244 N HN 0.431 nan 8.380 nan 0.000 0.536 245 W N -0.466 120.699 121.300 -0.226 0.000 2.761 245 W HA 0.545 5.193 4.660 -0.021 0.000 0.340 245 W C -0.508 176.135 176.519 0.208 0.000 1.072 245 W CA -1.087 56.314 57.345 0.093 0.000 1.215 245 W CB 0.758 30.264 29.460 0.078 0.000 1.420 245 W HN -0.126 nan 8.180 nan 0.000 0.519 246 R N 4.063 124.806 120.500 0.405 0.000 2.368 246 R HA 0.406 4.734 4.340 -0.019 0.000 0.302 246 R C -2.103 174.343 176.300 0.243 0.000 1.002 246 R CA -1.503 54.708 56.100 0.184 0.000 0.929 246 R CB 1.516 31.931 30.300 0.192 0.000 1.073 246 R HN 0.191 nan 8.270 nan 0.000 0.464 247 P HA 0.067 nan 4.420 nan 0.000 0.274 247 P C -0.942 176.401 177.300 0.073 0.000 1.246 247 P CA -0.309 62.919 63.100 0.213 0.000 0.795 247 P CB 0.676 32.436 31.700 0.099 0.000 1.006 248 A N 2.124 124.973 122.820 0.048 0.000 2.540 248 A HA 0.103 4.411 4.320 -0.019 0.000 0.239 248 A C 0.514 178.071 177.584 -0.045 0.000 1.061 248 A CA 0.220 52.234 52.037 -0.038 0.000 0.758 248 A CB -0.419 18.552 19.000 -0.049 0.000 0.991 248 A HN 0.451 nan 8.150 nan 0.000 0.502 249 Q N 0.896 120.657 119.800 -0.064 0.000 2.241 249 Q HA 0.474 4.803 4.340 -0.019 0.000 0.262 249 Q C -2.516 173.453 176.000 -0.052 0.000 1.014 249 Q CA -2.071 53.705 55.803 -0.045 0.000 0.885 249 Q CB 0.298 29.023 28.738 -0.022 0.000 1.311 249 Q HN 0.480 nan 8.270 nan 0.000 0.461 250 P HA -0.012 nan 4.420 nan 0.000 0.268 250 P C 0.477 177.756 177.300 -0.035 0.000 1.204 250 P CA -0.100 62.978 63.100 -0.037 0.000 0.768 250 P CB 0.497 32.181 31.700 -0.026 0.000 0.842 251 L N 3.872 125.064 121.223 -0.051 0.000 2.156 251 L HA -0.073 4.255 4.340 -0.019 0.000 0.208 251 L C 1.084 177.948 176.870 -0.009 0.000 1.095 251 L CA 1.514 56.323 54.840 -0.053 0.000 0.770 251 L CB -0.793 41.217 42.059 -0.081 0.000 0.914 251 L HN 0.415 nan 8.230 nan 0.000 0.439 252 K N -1.145 119.250 120.400 -0.008 0.000 1.867 252 K HA -0.348 3.961 4.320 -0.019 0.000 0.140 252 K C 0.476 177.084 176.600 0.013 0.000 1.408 252 K CA 1.552 57.842 56.287 0.005 0.000 0.461 252 K CB -1.324 31.186 32.500 0.016 0.000 0.594 252 K HN 0.244 nan 8.250 nan 0.000 0.888 253 N N 2.861 121.576 118.700 0.025 0.000 3.091 253 N HA 0.072 4.800 4.740 -0.019 0.000 0.301 253 N C -0.934 174.604 175.510 0.046 0.000 1.325 253 N CA 0.420 53.488 53.050 0.030 0.000 1.143 253 N CB -0.243 38.261 38.487 0.030 0.000 1.450 253 N HN 0.179 nan 8.380 nan 0.000 0.542 254 R N 0.240 120.768 120.500 0.047 0.000 2.795 254 R HA 0.306 4.634 4.340 -0.019 0.000 0.275 254 R C -0.928 175.406 176.300 0.057 0.000 0.981 254 R CA -0.796 55.349 56.100 0.075 0.000 0.917 254 R CB 1.741 32.113 30.300 0.119 0.000 1.202 254 R HN 0.098 nan 8.270 nan 0.000 0.469 255 Q N 2.093 121.942 119.800 0.081 0.000 2.333 255 Q HA 0.430 4.759 4.340 -0.019 0.000 0.267 255 Q C -1.326 174.738 176.000 0.107 0.000 1.012 255 Q CA -0.386 55.458 55.803 0.068 0.000 0.824 255 Q CB 1.456 30.230 28.738 0.061 0.000 1.290 255 Q HN 0.547 nan 8.270 nan 0.000 0.449 256 I N 3.876 124.492 120.570 0.075 0.000 2.342 256 I HA 0.345 4.503 4.170 -0.019 0.000 0.291 256 I C -0.033 176.174 176.117 0.150 0.000 1.010 256 I CA -0.587 60.789 61.300 0.128 0.000 1.308 256 I CB 1.175 39.181 38.000 0.010 0.000 1.400 256 I HN 0.461 nan 8.210 nan 0.000 0.488 257 K N 5.060 125.586 120.400 0.209 0.000 2.156 257 K HA 0.806 5.114 4.320 -0.019 0.000 0.254 257 K C -0.738 175.981 176.600 0.198 0.000 0.950 257 K CA -0.712 55.667 56.287 0.154 0.000 0.849 257 K CB 2.242 34.807 32.500 0.108 0.000 1.100 257 K HN 0.656 nan 8.250 nan 0.000 0.434 258 A N 0.615 123.468 122.820 0.054 0.000 2.350 258 A HA 0.326 4.635 4.320 -0.019 0.000 0.324 258 A C 0.553 177.987 177.584 -0.249 0.000 1.118 258 A CA -0.670 51.272 52.037 -0.158 0.000 0.783 258 A CB 1.107 19.847 19.000 -0.434 0.000 1.236 258 A HN 0.769 nan 8.150 nan 0.000 0.457 259 S N 0.441 115.902 115.700 -0.399 0.000 2.575 259 S HA 0.339 4.797 4.470 -0.019 0.000 0.215 259 S C 0.097 174.747 174.600 0.083 0.000 0.966 259 S CA 0.169 58.166 58.200 -0.338 0.000 0.911 259 S CB -0.741 61.883 63.200 -0.959 0.000 0.780 259 S HN 1.139 nan 8.310 nan 0.000 0.514 260 F N 0.669 120.594 119.950 -0.040 0.000 2.620 260 F HA 0.877 5.392 4.527 -0.020 0.000 0.320 260 F C -0.686 174.983 175.800 -0.218 0.000 1.069 260 F CA -1.509 56.433 58.000 -0.096 0.000 0.953 260 F CB 1.212 40.086 39.000 -0.211 0.000 1.322 260 F HN 0.062 nan 8.300 nan 0.000 0.479 261 K N 0.000 120.136 120.400 -0.440 0.000 2.780 261 K HA 0.000 4.308 4.320 -0.019 0.000 0.191 261 K CA 0.000 55.950 56.287 -0.562 0.000 0.838 261 K CB 0.000 31.855 32.500 -1.075 0.000 1.064 261 K HN 0.000 nan 8.250 nan 0.000 0.543