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 2x7t_1_A DATA FIRST_RESID 4 DATA SEQUENCE HWGYGKHNGP EHWHKDFPIA KGERQSPVDI DTHTAKYDPS LKPLSVSYDQ DATA SEQUENCE ATSLRILNNG HAFNVEFDDS QDKAVLKGGP LDGTYRLIQF HFHWGSLDGQ DATA SEQUENCE GSEHTVDKKK YAAELHLVHW NTKYGDFGKA VQQPDGLAVL GIFLKVGSAK DATA SEQUENCE PGLQKVVDVL DSIKTKGKSA DFTNFDPRGL LPESLDYWTY PGSLTTPPLL DATA SEQUENCE ECVTWIVLKE PISVSSEQVL KFRKLNFNGE GEPEELMVDN WRPAQPLKNR DATA SEQUENCE QIKASFK 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 4 H HA 0.000 nan 4.556 nan 0.000 0.296 4 H C 0.000 175.331 175.328 0.005 0.000 0.993 4 H CA 0.000 56.047 56.048 -0.001 0.000 1.023 4 H CB 0.000 29.709 29.762 -0.089 0.000 1.292 5 W N 4.587 125.612 121.300 -0.459 0.000 2.209 5 W HA 0.503 5.165 4.660 0.003 0.000 0.344 5 W C -0.411 175.877 176.519 -0.385 0.000 1.285 5 W CA 0.548 57.660 57.345 -0.389 0.000 1.267 5 W CB -0.253 28.828 29.460 -0.631 0.000 1.167 5 W HN 0.824 nan 8.180 nan 0.000 0.574 6 G N 1.758 110.576 108.800 0.029 0.000 2.677 6 G HA2 0.408 4.344 3.960 -0.039 0.000 0.283 6 G HA3 0.408 4.344 3.960 -0.039 0.000 0.283 6 G C -1.938 172.899 174.900 -0.105 0.000 1.221 6 G CA -0.794 44.194 45.100 -0.187 0.000 0.851 6 G HN 0.458 nan 8.290 nan 0.000 0.504 7 Y N 0.868 121.121 120.300 -0.077 0.000 2.716 7 Y HA 0.504 5.023 4.550 -0.051 0.000 0.260 7 Y C 1.274 177.106 175.900 -0.112 0.000 1.141 7 Y CA -0.194 57.875 58.100 -0.051 0.000 1.168 7 Y CB 1.046 39.475 38.460 -0.052 0.000 1.189 7 Y HN 0.663 nan 8.280 nan 0.000 0.549 8 G N -0.013 108.785 108.800 -0.003 0.000 2.531 8 G HA2 0.155 4.091 3.960 -0.039 0.000 0.313 8 G HA3 0.155 4.091 3.960 -0.039 0.000 0.313 8 G C 0.717 175.603 174.900 -0.024 0.000 1.238 8 G CA -0.573 44.527 45.100 -0.001 0.000 0.994 8 G HN 0.198 nan 8.290 nan 0.000 0.493 9 K N -1.287 119.080 120.400 -0.055 0.000 2.209 9 K HA -0.114 4.183 4.320 -0.039 0.000 0.204 9 K C 1.507 177.898 176.600 -0.349 0.000 1.048 9 K CA 1.422 57.591 56.287 -0.197 0.000 0.940 9 K CB -0.075 32.252 32.500 -0.289 0.000 0.729 9 K HN 0.644 nan 8.250 nan 0.000 0.451 10 H N -1.310 117.712 119.070 -0.081 0.000 2.705 10 H HA 0.095 4.626 4.556 -0.041 0.000 0.269 10 H C 0.210 175.192 175.328 -0.576 0.000 0.998 10 H CA 0.457 56.309 56.048 -0.327 0.000 1.193 10 H CB 0.555 30.202 29.762 -0.192 0.000 1.485 10 H HN 0.364 nan 8.280 nan 0.000 0.521 11 N N -0.611 117.996 118.700 -0.155 0.000 2.142 11 N HA 0.102 4.819 4.740 -0.039 0.000 0.233 11 N C 0.675 176.301 175.510 0.194 0.000 1.335 11 N CA 0.204 53.248 53.050 -0.009 0.000 0.837 11 N CB -0.075 38.428 38.487 0.026 0.000 1.238 11 N HN 0.146 nan 8.380 nan 0.000 0.501 12 G N 1.353 110.208 108.800 0.092 0.000 2.570 12 G HA2 0.276 4.213 3.960 -0.039 0.000 0.276 12 G HA3 0.276 4.213 3.960 -0.039 0.000 0.276 12 G C -1.436 173.050 174.900 -0.690 0.000 1.346 12 G CA -1.041 43.988 45.100 -0.118 0.000 1.034 12 G HN -0.058 nan 8.290 nan 0.000 0.512 13 P HA -0.136 nan 4.420 nan 0.000 0.217 13 P C 1.622 178.353 177.300 -0.949 0.000 1.151 13 P CA 1.171 63.094 63.100 -1.962 0.000 0.849 13 P CB 0.242 31.230 31.700 -1.187 0.000 0.787 14 E N -1.917 117.963 120.200 -0.534 0.000 2.347 14 E HA -0.145 4.182 4.350 -0.039 0.000 0.196 14 E C 1.653 178.116 176.600 -0.228 0.000 1.008 14 E CA 0.936 57.142 56.400 -0.324 0.000 0.852 14 E CB -0.488 29.014 29.700 -0.330 0.000 0.783 14 E HN 0.528 nan 8.360 nan 0.000 0.505 15 H N -1.920 117.081 119.070 -0.115 0.000 2.595 15 H HA -0.010 4.523 4.556 -0.038 0.000 0.265 15 H C 1.394 176.790 175.328 0.114 0.000 0.953 15 H CA 0.072 56.126 56.048 0.010 0.000 1.197 15 H CB 0.145 29.932 29.762 0.041 0.000 1.438 15 H HN 0.220 nan 8.280 nan 0.000 0.531 16 W N 1.750 123.098 121.300 0.080 0.000 2.342 16 W HA -0.172 4.465 4.660 -0.038 0.000 0.297 16 W C 2.471 179.040 176.519 0.083 0.000 1.213 16 W CA 1.458 58.852 57.345 0.082 0.000 1.251 16 W CB -1.352 28.100 29.460 -0.012 0.000 1.136 16 W HN 0.567 nan 8.180 nan 0.000 0.526 17 H N -0.527 118.706 119.070 0.272 0.000 2.489 17 H HA -0.061 4.473 4.556 -0.038 0.000 0.295 17 H C 1.785 177.175 175.328 0.104 0.000 1.082 17 H CA 1.923 58.069 56.048 0.163 0.000 1.295 17 H CB -0.657 29.154 29.762 0.081 0.000 1.380 17 H HN 0.054 nan 8.280 nan 0.000 0.548 18 K N 0.114 120.192 120.400 -0.537 0.000 2.057 18 K HA -0.108 4.189 4.320 -0.039 0.000 0.207 18 K C 1.293 177.775 176.600 -0.197 0.000 1.049 18 K CA 1.560 57.638 56.287 -0.349 0.000 0.931 18 K CB 0.128 32.455 32.500 -0.289 0.000 0.714 18 K HN 0.467 nan 8.250 nan 0.000 0.440 19 D N -0.881 119.381 120.400 -0.230 0.000 2.355 19 D HA 0.033 4.650 4.640 -0.039 0.000 0.206 19 D C -0.360 175.382 176.300 -0.929 0.000 1.010 19 D CA 0.649 54.319 54.000 -0.550 0.000 0.875 19 D CB 0.510 40.919 40.800 -0.652 0.000 0.966 19 D HN 0.039 nan 8.370 nan 0.000 0.512 20 F N 0.062 119.997 119.950 -0.026 0.000 2.686 20 F HA 0.302 4.805 4.527 -0.040 0.000 0.365 20 F C -1.923 173.897 175.800 0.034 0.000 1.196 20 F CA -1.986 55.997 58.000 -0.027 0.000 1.198 20 F CB 1.808 40.746 39.000 -0.103 0.000 1.454 20 F HN -0.259 nan 8.300 nan 0.000 0.539 21 P HA -0.220 nan 4.420 nan 0.000 0.217 21 P C 1.992 179.371 177.300 0.132 0.000 1.148 21 P CA 1.355 64.532 63.100 0.129 0.000 0.834 21 P CB 0.366 32.108 31.700 0.070 0.000 0.783 22 I N -1.291 119.356 120.570 0.127 0.000 3.164 22 I HA -0.179 3.967 4.170 -0.039 0.000 0.278 22 I C 1.677 177.859 176.117 0.109 0.000 1.320 22 I CA 0.428 61.787 61.300 0.100 0.000 1.422 22 I CB -0.168 37.882 38.000 0.083 0.000 1.066 22 I HN -0.097 nan 8.210 nan 0.000 0.503 23 A N 0.351 123.264 122.820 0.155 0.000 2.125 23 A HA -0.165 4.132 4.320 -0.039 0.000 0.219 23 A C 1.947 179.592 177.584 0.101 0.000 1.156 23 A CA 1.214 53.347 52.037 0.160 0.000 0.671 23 A CB -0.269 18.885 19.000 0.256 0.000 0.794 23 A HN 0.465 nan 8.150 nan 0.000 0.459 24 K N -0.087 120.360 120.400 0.078 0.000 2.498 24 K HA 0.220 4.517 4.320 -0.039 0.000 0.207 24 K C 0.928 177.546 176.600 0.031 0.000 1.033 24 K CA 0.090 56.394 56.287 0.029 0.000 1.138 24 K CB 0.612 33.107 32.500 -0.008 0.000 0.860 24 K HN 0.378 nan 8.250 nan 0.000 0.490 25 G N 1.055 109.884 108.800 0.049 0.000 2.631 25 G HA2 -0.062 3.874 3.960 -0.039 0.000 0.271 25 G HA3 -0.062 3.874 3.960 -0.039 0.000 0.271 25 G C 0.609 175.535 174.900 0.044 0.000 1.302 25 G CA -0.302 44.825 45.100 0.047 0.000 1.002 25 G HN 0.085 nan 8.290 nan 0.000 0.519 26 E N -0.475 119.753 120.200 0.047 0.000 2.299 26 E HA -0.035 4.292 4.350 -0.039 0.000 0.193 26 E C 1.365 178.008 176.600 0.071 0.000 0.998 26 E CA 0.487 56.916 56.400 0.049 0.000 0.851 26 E CB 0.198 29.924 29.700 0.044 0.000 0.795 26 E HN 0.651 nan 8.360 nan 0.000 0.492 27 R N 0.669 121.222 120.500 0.089 0.000 2.701 27 R HA 0.284 4.601 4.340 -0.039 0.000 0.281 27 R C -0.100 176.296 176.300 0.159 0.000 1.367 27 R CA -0.406 55.775 56.100 0.135 0.000 1.510 27 R CB 0.423 30.805 30.300 0.136 0.000 1.306 27 R HN -0.227 nan 8.270 nan 0.000 0.682 28 Q N 0.854 120.733 119.800 0.132 0.000 2.260 28 Q HA 0.423 4.740 4.340 -0.039 0.000 0.238 28 Q C -0.427 175.662 176.000 0.149 0.000 0.948 28 Q CA -0.214 55.666 55.803 0.129 0.000 0.895 28 Q CB 2.121 30.908 28.738 0.082 0.000 1.218 28 Q HN 0.378 nan 8.270 nan 0.000 0.470 29 S N 1.676 117.455 115.700 0.132 0.000 2.599 29 S HA 0.644 5.091 4.470 -0.039 0.000 0.294 29 S C -2.382 172.178 174.600 -0.068 0.000 1.094 29 S CA -1.101 57.112 58.200 0.023 0.000 0.931 29 S CB 2.174 65.399 63.200 0.042 0.000 1.093 29 S HN 0.446 nan 8.310 nan 0.000 0.488 30 P HA 0.509 nan 4.420 nan 0.000 0.289 30 P C -0.973 176.113 177.300 -0.357 0.000 1.299 30 P CA -0.400 62.319 63.100 -0.634 0.000 0.766 30 P CB 0.538 31.729 31.700 -0.848 0.000 1.226 31 V N -4.694 114.981 119.914 -0.398 0.000 3.188 31 V HA 0.533 4.630 4.120 -0.039 0.000 0.305 31 V C -0.978 175.008 176.094 -0.180 0.000 1.232 31 V CA -1.099 61.047 62.300 -0.256 0.000 1.043 31 V CB 1.441 33.039 31.823 -0.375 0.000 1.068 31 V HN 0.457 nan 8.190 nan 0.000 0.439 32 D N 0.864 121.170 120.400 -0.156 0.000 2.264 32 D HA 0.469 5.086 4.640 -0.039 0.000 0.250 32 D C -0.388 175.799 176.300 -0.188 0.000 1.113 32 D CA -0.181 53.741 54.000 -0.129 0.000 0.871 32 D CB 1.035 41.771 40.800 -0.107 0.000 1.167 32 D HN 0.656 nan 8.370 nan 0.000 0.447 33 I N 3.456 123.893 120.570 -0.222 0.000 2.291 33 I HA 0.119 4.266 4.170 -0.039 0.000 0.290 33 I C 0.031 175.928 176.117 -0.367 0.000 1.050 33 I CA -0.527 60.544 61.300 -0.383 0.000 1.245 33 I CB 0.916 38.528 38.000 -0.647 0.000 1.405 33 I HN 0.358 nan 8.210 nan 0.000 0.478 34 D N 5.655 125.897 120.400 -0.263 0.000 2.422 34 D HA 0.015 4.632 4.640 -0.039 0.000 0.227 34 D C 1.536 177.718 176.300 -0.196 0.000 1.190 34 D CA -0.156 53.743 54.000 -0.168 0.000 0.905 34 D CB 1.096 41.850 40.800 -0.076 0.000 1.034 34 D HN 0.662 nan 8.370 nan 0.000 0.507 35 T N 1.116 115.509 114.554 -0.268 0.000 2.869 35 T HA -0.231 4.096 4.350 -0.039 0.000 0.270 35 T C 1.287 175.864 174.700 -0.205 0.000 1.082 35 T CA 1.330 63.304 62.100 -0.210 0.000 1.123 35 T CB -0.415 68.349 68.868 -0.173 0.000 0.856 35 T HN 0.506 nan 8.240 nan 0.000 0.499 36 H N 0.955 120.036 119.070 0.018 0.000 2.525 36 H HA 0.171 4.704 4.556 -0.038 0.000 0.275 36 H C 2.575 177.909 175.328 0.010 0.000 0.984 36 H CA 1.331 57.392 56.048 0.021 0.000 1.264 36 H CB 0.154 29.922 29.762 0.010 0.000 1.432 36 H HN 0.612 nan 8.280 nan 0.000 0.549 37 T N -1.943 112.660 114.554 0.082 0.000 3.044 37 T HA 0.365 4.692 4.350 -0.039 0.000 0.250 37 T C 1.161 175.877 174.700 0.027 0.000 1.081 37 T CA 0.039 62.166 62.100 0.045 0.000 1.040 37 T CB -0.024 68.856 68.868 0.021 0.000 0.962 37 T HN 0.294 nan 8.240 nan 0.000 0.506 38 A N 1.983 124.813 122.820 0.016 0.000 2.477 38 A HA 0.458 4.755 4.320 -0.039 0.000 0.246 38 A C 0.438 178.063 177.584 0.067 0.000 1.078 38 A CA -0.359 51.706 52.037 0.046 0.000 0.770 38 A CB 0.219 19.271 19.000 0.087 0.000 1.011 38 A HN 0.160 nan 8.150 nan 0.000 0.494 39 K N 2.434 122.875 120.400 0.068 0.000 2.262 39 K HA 0.147 4.444 4.320 -0.039 0.000 0.282 39 K C -0.961 175.666 176.600 0.046 0.000 1.066 39 K CA -0.251 56.069 56.287 0.054 0.000 0.901 39 K CB 0.598 33.120 32.500 0.035 0.000 1.089 39 K HN 0.718 nan 8.250 nan 0.000 0.476 40 Y N 3.176 123.427 120.300 -0.082 0.000 2.569 40 Y HA -0.019 4.508 4.550 -0.039 0.000 0.332 40 Y C -0.142 175.709 175.900 -0.081 0.000 1.120 40 Y CA 0.007 58.025 58.100 -0.137 0.000 1.416 40 Y CB 0.562 38.935 38.460 -0.144 0.000 1.210 40 Y HN 0.471 nan 8.280 nan 0.000 0.528 41 D N 9.474 129.490 120.400 -0.640 0.000 2.461 41 D HA 0.238 4.855 4.640 -0.039 0.000 0.240 41 D C -1.898 173.926 176.300 -0.794 0.000 1.094 41 D CA -2.656 51.000 54.000 -0.574 0.000 0.868 41 D CB 1.497 42.154 40.800 -0.240 0.000 1.062 41 D HN 0.375 nan 8.370 nan 0.000 0.530 42 P HA -0.137 nan 4.420 nan 0.000 0.225 42 P C 0.925 178.092 177.300 -0.222 0.000 1.148 42 P CA 0.653 63.427 63.100 -0.543 0.000 0.779 42 P CB 0.255 31.784 31.700 -0.285 0.000 0.780 43 S N -1.814 113.771 115.700 -0.192 0.000 2.528 43 S HA 0.043 4.490 4.470 -0.039 0.000 0.219 43 S C 0.909 175.472 174.600 -0.061 0.000 0.985 43 S CA -0.336 57.808 58.200 -0.093 0.000 0.914 43 S CB -0.872 62.285 63.200 -0.071 0.000 0.776 43 S HN -0.072 nan 8.310 nan 0.000 0.526 44 L N 2.962 124.134 121.223 -0.084 0.000 2.485 44 L HA 0.338 4.655 4.340 -0.039 0.000 0.275 44 L C 0.209 177.096 176.870 0.029 0.000 1.207 44 L CA 0.543 55.380 54.840 -0.005 0.000 0.855 44 L CB 0.399 42.440 42.059 -0.029 0.000 1.114 44 L HN 0.268 nan 8.230 nan 0.000 0.485 45 K N 4.421 124.871 120.400 0.083 0.000 2.139 45 K HA 0.521 4.818 4.320 -0.039 0.000 0.243 45 K C -2.330 174.350 176.600 0.133 0.000 0.983 45 K CA -1.706 54.625 56.287 0.073 0.000 0.890 45 K CB 0.266 32.790 32.500 0.040 0.000 1.090 45 K HN 0.373 nan 8.250 nan 0.000 0.445 46 P HA 0.010 nan 4.420 nan 0.000 0.269 46 P C -0.611 176.740 177.300 0.085 0.000 1.209 46 P CA -0.125 63.037 63.100 0.104 0.000 0.776 46 P CB 0.478 32.201 31.700 0.039 0.000 0.876 47 L N 1.657 122.935 121.223 0.091 0.000 2.397 47 L HA 0.205 4.521 4.340 -0.039 0.000 0.271 47 L C 0.606 177.413 176.870 -0.106 0.000 1.148 47 L CA 0.163 54.956 54.840 -0.077 0.000 0.825 47 L CB 0.737 42.700 42.059 -0.160 0.000 1.117 47 L HN 0.351 nan 8.230 nan 0.000 0.456 48 S N 3.280 118.890 115.700 -0.151 0.000 2.520 48 S HA 0.442 4.889 4.470 -0.039 0.000 0.324 48 S C -0.714 173.755 174.600 -0.219 0.000 1.069 48 S CA -0.663 57.449 58.200 -0.147 0.000 1.121 48 S CB 0.664 63.800 63.200 -0.108 0.000 0.971 48 S HN 0.306 nan 8.310 nan 0.000 0.463 49 V N 5.233 124.987 119.914 -0.265 0.000 2.311 49 V HA 0.423 4.520 4.120 -0.039 0.000 0.275 49 V C -0.029 175.847 176.094 -0.363 0.000 1.022 49 V CA -0.591 61.442 62.300 -0.444 0.000 0.830 49 V CB 1.172 32.646 31.823 -0.583 0.000 1.012 49 V HN 0.841 nan 8.190 nan 0.000 0.452 50 S N 4.709 120.260 115.700 -0.248 0.000 2.475 50 S HA 0.446 4.893 4.470 -0.039 0.000 0.249 50 S C 0.169 174.847 174.600 0.130 0.000 1.298 50 S CA -0.427 57.733 58.200 -0.067 0.000 1.125 50 S CB 0.002 63.189 63.200 -0.023 0.000 1.054 50 S HN 0.751 nan 8.310 nan 0.000 0.484 51 Y N 1.147 121.437 120.300 -0.017 0.000 2.555 51 Y HA 0.026 4.554 4.550 -0.036 0.000 0.259 51 Y C 1.743 177.647 175.900 0.008 0.000 1.179 51 Y CA -0.644 57.452 58.100 -0.007 0.000 1.230 51 Y CB 0.379 38.831 38.460 -0.012 0.000 1.146 51 Y HN 0.580 nan 8.280 nan 0.000 0.526 52 D N -0.078 120.409 120.400 0.146 0.000 2.218 52 D HA -0.184 4.433 4.640 -0.039 0.000 0.204 52 D C 0.922 177.267 176.300 0.074 0.000 0.976 52 D CA 1.092 55.144 54.000 0.086 0.000 0.853 52 D CB -0.040 40.789 40.800 0.049 0.000 0.939 52 D HN 0.315 nan 8.370 nan 0.000 0.481 53 Q N 0.336 120.185 119.800 0.082 0.000 2.201 53 Q HA 0.406 4.723 4.340 -0.039 0.000 0.236 53 Q C -0.003 176.052 176.000 0.092 0.000 0.857 53 Q CA -0.345 55.500 55.803 0.071 0.000 1.025 53 Q CB 0.882 29.653 28.738 0.056 0.000 1.124 53 Q HN 0.303 nan 8.270 nan 0.000 0.473 54 A N 0.964 123.853 122.820 0.115 0.000 2.498 54 A HA 0.303 4.600 4.320 -0.039 0.000 0.239 54 A C 0.073 177.795 177.584 0.230 0.000 1.068 54 A CA 0.502 52.644 52.037 0.175 0.000 0.766 54 A CB 0.274 19.365 19.000 0.152 0.000 1.003 54 A HN 0.108 nan 8.150 nan 0.000 0.497 55 T N 2.510 117.244 114.554 0.301 0.000 2.991 55 T HA 0.427 4.754 4.350 -0.039 0.000 0.347 55 T C 0.181 174.912 174.700 0.051 0.000 1.122 55 T CA -0.102 62.092 62.100 0.157 0.000 1.062 55 T CB 0.449 69.377 68.868 0.100 0.000 1.043 55 T HN 0.928 nan 8.240 nan 0.000 0.491 56 S N 3.119 118.684 115.700 -0.225 0.000 2.592 56 S HA 0.519 4.966 4.470 -0.039 0.000 0.271 56 S C 0.875 175.306 174.600 -0.283 0.000 1.326 56 S CA -0.787 56.999 58.200 -0.689 0.000 1.024 56 S CB 0.938 63.745 63.200 -0.655 0.000 0.921 56 S HN 0.570 nan 8.310 nan 0.000 0.527 57 L N 0.733 121.812 121.223 -0.240 0.000 2.588 57 L HA 0.412 4.729 4.340 -0.039 0.000 0.194 57 L C 0.835 177.685 176.870 -0.034 0.000 1.070 57 L CA -0.106 54.677 54.840 -0.094 0.000 0.852 57 L CB 0.029 42.054 42.059 -0.056 0.000 1.199 57 L HN 0.834 nan 8.230 nan 0.000 0.486 58 R N -0.789 119.692 120.500 -0.031 0.000 2.752 58 R HA 0.534 4.851 4.340 -0.039 0.000 0.277 58 R C -1.465 174.802 176.300 -0.056 0.000 1.024 58 R CA -0.779 55.337 56.100 0.025 0.000 0.866 58 R CB 1.869 32.166 30.300 -0.005 0.000 1.278 58 R HN -0.101 nan 8.270 nan 0.000 0.473 59 I N 1.443 121.945 120.570 -0.114 0.000 2.474 59 I HA 0.525 4.672 4.170 -0.039 0.000 0.294 59 I C -1.548 174.492 176.117 -0.128 0.000 1.005 59 I CA -1.401 59.759 61.300 -0.234 0.000 1.113 59 I CB 1.899 39.566 38.000 -0.555 0.000 1.289 59 I HN 0.607 nan 8.210 nan 0.000 0.436 60 L N 7.977 129.162 121.223 -0.063 0.000 2.401 60 L HA 0.550 4.867 4.340 -0.039 0.000 0.266 60 L C -1.237 175.655 176.870 0.037 0.000 0.991 60 L CA -0.319 54.506 54.840 -0.024 0.000 0.818 60 L CB 1.826 43.874 42.059 -0.019 0.000 1.321 60 L HN 0.582 nan 8.230 nan 0.000 0.413 61 N N 2.199 120.913 118.700 0.022 0.000 2.457 61 N HA 0.186 4.903 4.740 -0.039 0.000 0.250 61 N C -0.305 175.217 175.510 0.021 0.000 0.982 61 N CA -0.282 52.804 53.050 0.059 0.000 0.941 61 N CB 0.773 39.277 38.487 0.028 0.000 1.120 61 N HN 0.810 nan 8.380 nan 0.000 0.505 62 N N 2.808 121.523 118.700 0.026 0.000 2.336 62 N HA 0.166 4.883 4.740 -0.039 0.000 0.189 62 N C 1.075 176.469 175.510 -0.193 0.000 1.113 62 N CA 0.348 53.374 53.050 -0.040 0.000 0.858 62 N CB 0.271 38.773 38.487 0.025 0.000 0.970 62 N HN 0.630 nan 8.380 nan 0.000 0.471 63 G N -0.578 108.149 108.800 -0.121 0.000 2.195 63 G HA2 -0.308 3.629 3.960 -0.039 0.000 0.246 63 G HA3 -0.308 3.629 3.960 -0.039 0.000 0.246 63 G C 0.642 175.438 174.900 -0.173 0.000 0.984 63 G CA 0.583 45.572 45.100 -0.185 0.000 0.633 63 G HN 0.521 nan 8.290 nan 0.000 0.525 64 H N -0.612 118.552 119.070 0.155 0.000 2.521 64 H HA 0.676 5.245 4.556 0.023 0.000 0.267 64 H C 1.400 176.851 175.328 0.204 0.000 0.963 64 H CA 1.494 57.682 56.048 0.234 0.000 1.175 64 H CB 0.590 30.442 29.762 0.150 0.000 1.450 64 H HN 1.058 nan 8.280 nan 0.000 0.472 65 A N 0.585 123.534 122.820 0.215 0.000 2.791 65 A HA 0.515 4.811 4.320 -0.039 0.000 0.309 65 A C -1.740 175.971 177.584 0.211 0.000 1.200 65 A CA -0.556 51.550 52.037 0.115 0.000 0.635 65 A CB 0.424 19.383 19.000 -0.068 0.000 1.393 65 A HN 0.106 nan 8.150 nan 0.000 0.557 66 F N 0.028 120.093 119.950 0.192 0.000 2.563 66 F HA 0.831 5.321 4.527 -0.061 0.000 0.316 66 F C -0.823 175.017 175.800 0.068 0.000 1.076 66 F CA -1.247 56.789 58.000 0.060 0.000 0.921 66 F CB 1.528 40.500 39.000 -0.047 0.000 1.209 66 F HN 0.310 nan 8.300 nan 0.000 0.462 67 N N 2.019 120.806 118.700 0.145 0.000 2.314 67 N HA 0.456 5.173 4.740 -0.039 0.000 0.294 67 N C -1.560 173.889 175.510 -0.101 0.000 1.029 67 N CA -0.588 52.469 53.050 0.011 0.000 0.845 67 N CB 2.726 41.213 38.487 -0.001 0.000 1.321 67 N HN 0.525 nan 8.380 nan 0.000 0.481 68 V N 2.371 122.078 119.914 -0.346 0.000 2.333 68 V HA 0.215 4.312 4.120 -0.039 0.000 0.274 68 V C 0.153 176.050 176.094 -0.328 0.000 1.028 68 V CA -0.561 61.436 62.300 -0.506 0.000 0.851 68 V CB 0.701 31.888 31.823 -1.059 0.000 1.000 68 V HN 0.554 nan 8.190 nan 0.000 0.456 69 E N 4.393 124.471 120.200 -0.202 0.000 2.248 69 E HA 0.664 4.991 4.350 -0.039 0.000 0.272 69 E C -1.277 175.238 176.600 -0.142 0.000 1.008 69 E CA -0.385 55.986 56.400 -0.048 0.000 0.856 69 E CB 1.599 31.276 29.700 -0.038 0.000 1.120 69 E HN 0.467 nan 8.360 nan 0.000 0.397 70 F N 0.226 120.168 119.950 -0.014 0.000 2.598 70 F HA 0.204 4.707 4.527 -0.039 0.000 0.327 70 F C -0.063 175.762 175.800 0.041 0.000 1.057 70 F CA -1.204 56.809 58.000 0.021 0.000 0.957 70 F CB 1.334 40.341 39.000 0.012 0.000 1.278 70 F HN 0.340 nan 8.300 nan 0.000 0.484 71 D N 0.938 121.480 120.400 0.235 0.000 2.336 71 D HA 0.129 4.745 4.640 -0.039 0.000 0.249 71 D C -0.166 176.252 176.300 0.197 0.000 1.213 71 D CA -0.291 53.810 54.000 0.168 0.000 0.870 71 D CB 0.414 41.284 40.800 0.117 0.000 1.076 71 D HN 0.494 nan 8.370 nan 0.000 0.483 72 D N 1.254 121.789 120.400 0.225 0.000 2.525 72 D HA -0.031 4.586 4.640 -0.039 0.000 0.229 72 D C 0.670 177.139 176.300 0.283 0.000 1.202 72 D CA -0.237 53.923 54.000 0.267 0.000 0.828 72 D CB -0.346 40.740 40.800 0.477 0.000 1.008 72 D HN 0.198 nan 8.370 nan 0.000 0.493 73 S N -1.360 114.456 115.700 0.193 0.000 2.593 73 S HA 0.094 4.541 4.470 -0.039 0.000 0.217 73 S C 0.658 175.331 174.600 0.121 0.000 0.966 73 S CA -0.157 58.143 58.200 0.167 0.000 0.914 73 S CB 0.028 63.300 63.200 0.119 0.000 0.776 73 S HN 0.272 nan 8.310 nan 0.000 0.523 74 Q N -0.158 119.698 119.800 0.094 0.000 2.534 74 Q HA 0.305 4.622 4.340 -0.039 0.000 0.290 74 Q C -1.812 174.199 176.000 0.018 0.000 0.991 74 Q CA -0.860 54.974 55.803 0.051 0.000 0.783 74 Q CB 1.194 29.960 28.738 0.048 0.000 1.470 74 Q HN 0.029 nan 8.270 nan 0.000 0.406 75 D N 1.447 121.844 120.400 -0.006 0.000 2.885 75 D HA 0.068 4.685 4.640 -0.039 0.000 0.234 75 D C 0.301 176.605 176.300 0.006 0.000 1.129 75 D CA 0.460 54.443 54.000 -0.028 0.000 0.991 75 D CB 0.275 41.052 40.800 -0.039 0.000 1.137 75 D HN 0.267 nan 8.370 nan 0.000 0.459 76 K N 0.038 120.454 120.400 0.027 0.000 2.186 76 K HA 0.159 4.456 4.320 -0.039 0.000 0.202 76 K C 0.654 177.295 176.600 0.068 0.000 1.052 76 K CA 0.433 56.751 56.287 0.051 0.000 0.965 76 K CB 0.651 33.194 32.500 0.072 0.000 0.746 76 K HN 0.086 nan 8.250 nan 0.000 0.457 77 A N 1.582 124.437 122.820 0.057 0.000 2.569 77 A HA 0.439 4.736 4.320 -0.039 0.000 0.282 77 A C -0.658 177.028 177.584 0.170 0.000 1.165 77 A CA -0.752 51.353 52.037 0.113 0.000 0.747 77 A CB 0.739 19.662 19.000 -0.128 0.000 1.215 77 A HN -0.001 nan 8.150 nan 0.000 0.431 78 V N 0.589 120.627 119.914 0.207 0.000 3.001 78 V HA 0.849 4.946 4.120 -0.039 0.000 0.314 78 V C -0.709 175.417 176.094 0.054 0.000 1.099 78 V CA -1.037 61.344 62.300 0.135 0.000 0.989 78 V CB 1.948 33.780 31.823 0.015 0.000 1.040 78 V HN 0.878 nan 8.190 nan 0.000 0.434 79 L N 3.350 124.537 121.223 -0.059 0.000 2.333 79 L HA 0.783 5.099 4.340 -0.039 0.000 0.280 79 L C -0.440 176.331 176.870 -0.164 0.000 1.004 79 L CA -0.417 54.260 54.840 -0.272 0.000 0.820 79 L CB 1.512 43.149 42.059 -0.703 0.000 1.247 79 L HN 1.131 nan 8.230 nan 0.000 0.416 80 K N 3.053 123.354 120.400 -0.165 0.000 2.499 80 K HA 0.870 5.167 4.320 -0.039 0.000 0.277 80 K C -0.029 176.497 176.600 -0.122 0.000 1.025 80 K CA -0.276 55.953 56.287 -0.096 0.000 0.900 80 K CB 1.567 34.036 32.500 -0.051 0.000 1.494 80 K HN 0.709 nan 8.250 nan 0.000 0.442 81 G N -0.188 108.565 108.800 -0.079 0.000 2.525 81 G HA2 0.088 4.025 3.960 -0.039 0.000 0.248 81 G HA3 0.088 4.025 3.960 -0.039 0.000 0.248 81 G C 0.664 175.508 174.900 -0.093 0.000 1.238 81 G CA 0.589 45.649 45.100 -0.066 0.000 0.926 81 G HN 1.811 nan 8.290 nan 0.000 0.574 82 G N -0.375 108.393 108.800 -0.052 0.000 2.634 82 G HA2 -0.089 3.848 3.960 -0.039 0.000 0.309 82 G HA3 -0.089 3.848 3.960 -0.039 0.000 0.309 82 G C -0.324 174.584 174.900 0.013 0.000 1.265 82 G CA 2.044 47.122 45.100 -0.037 0.000 0.998 82 G HN 1.578 nan 8.290 nan 0.000 0.551 83 P HA 0.290 nan 4.420 nan 0.000 0.261 83 P C 0.733 178.006 177.300 -0.045 0.000 1.268 83 P CA 0.106 63.207 63.100 0.001 0.000 0.833 83 P CB 0.077 31.797 31.700 0.035 0.000 1.231 84 L N 0.381 121.544 121.223 -0.099 0.000 2.439 84 L HA 0.350 4.667 4.340 -0.039 0.000 0.261 84 L C -0.103 176.784 176.870 0.028 0.000 1.153 84 L CA -0.280 54.525 54.840 -0.059 0.000 0.808 84 L CB 0.212 42.171 42.059 -0.167 0.000 1.126 84 L HN -0.229 nan 8.230 nan 0.000 0.460 85 D N 0.549 121.011 120.400 0.105 0.000 2.629 85 D HA 0.624 5.241 4.640 -0.039 0.000 0.250 85 D C 0.154 176.500 176.300 0.075 0.000 1.126 85 D CA 0.111 54.149 54.000 0.063 0.000 0.852 85 D CB 1.896 42.719 40.800 0.038 0.000 1.335 85 D HN 0.846 nan 8.370 nan 0.000 0.518 86 G N 1.330 110.139 108.800 0.015 0.000 2.698 86 G HA2 -0.094 3.842 3.960 -0.039 0.000 0.225 86 G HA3 -0.094 3.842 3.960 -0.039 0.000 0.225 86 G C -0.538 174.352 174.900 -0.016 0.000 1.345 86 G CA -0.824 44.247 45.100 -0.049 0.000 0.871 86 G HN 0.527 nan 8.290 nan 0.000 0.540 87 T N 0.420 114.901 114.554 -0.122 0.000 2.859 87 T HA 0.636 4.962 4.350 -0.039 0.000 0.281 87 T C -0.949 173.616 174.700 -0.226 0.000 1.005 87 T CA 0.028 62.072 62.100 -0.092 0.000 1.025 87 T CB 1.338 70.134 68.868 -0.120 0.000 0.977 87 T HN 0.499 nan 8.240 nan 0.000 0.458 88 Y N 1.455 121.647 120.300 -0.180 0.000 2.326 88 Y HA 0.430 4.956 4.550 -0.040 0.000 0.331 88 Y C 0.755 176.546 175.900 -0.182 0.000 0.962 88 Y CA -1.092 56.896 58.100 -0.187 0.000 1.167 88 Y CB 1.332 39.714 38.460 -0.130 0.000 1.148 88 Y HN 0.316 nan 8.280 nan 0.000 0.463 89 R N 2.693 122.986 120.500 -0.344 0.000 2.308 89 R HA 0.302 4.619 4.340 -0.039 0.000 0.305 89 R C -0.850 175.339 176.300 -0.184 0.000 1.053 89 R CA -1.019 54.869 56.100 -0.352 0.000 0.957 89 R CB 1.062 30.923 30.300 -0.732 0.000 1.022 89 R HN 0.520 nan 8.270 nan 0.000 0.461 90 L N 4.481 125.660 121.223 -0.072 0.000 2.418 90 L HA 0.076 4.393 4.340 -0.039 0.000 0.274 90 L C 0.587 177.380 176.870 -0.128 0.000 1.135 90 L CA 0.812 55.454 54.840 -0.331 0.000 0.870 90 L CB 0.478 42.209 42.059 -0.547 0.000 1.154 90 L HN 0.796 nan 8.230 nan 0.000 0.462 91 I N 2.827 123.393 120.570 -0.007 0.000 3.616 91 I HA 0.182 4.329 4.170 -0.039 0.000 0.296 91 I C -0.093 176.097 176.117 0.122 0.000 1.226 91 I CA 0.224 61.624 61.300 0.167 0.000 1.394 91 I CB 0.205 38.361 38.000 0.260 0.000 1.171 91 I HN 0.921 nan 8.210 nan 0.000 0.442 92 Q N 0.239 120.067 119.800 0.047 0.000 2.829 92 Q HA 0.355 4.672 4.340 -0.039 0.000 0.296 92 Q C -1.376 174.692 176.000 0.113 0.000 0.893 92 Q CA -0.841 55.035 55.803 0.121 0.000 0.772 92 Q CB 1.102 29.872 28.738 0.053 0.000 1.489 92 Q HN 0.134 nan 8.270 nan 0.000 0.420 93 F N -1.014 119.002 119.950 0.111 0.000 2.601 93 F HA 0.911 5.418 4.527 -0.033 0.000 0.309 93 F C -1.043 174.700 175.800 -0.095 0.000 1.089 93 F CA -0.555 57.396 58.000 -0.081 0.000 0.940 93 F CB 1.790 40.723 39.000 -0.111 0.000 1.273 93 F HN 0.885 nan 8.300 nan 0.000 0.450 94 H N -0.202 118.934 119.070 0.111 0.000 2.947 94 H HA 0.700 5.236 4.556 -0.034 0.000 0.290 94 H C -2.148 173.000 175.328 -0.300 0.000 1.430 94 H CA -1.130 54.846 56.048 -0.120 0.000 1.189 94 H CB 1.977 31.676 29.762 -0.105 0.000 1.875 94 H HN 0.638 nan 8.280 nan 0.000 0.568 95 F N -0.554 119.353 119.950 -0.072 0.000 2.620 95 F HA 0.462 4.962 4.527 -0.046 0.000 0.320 95 F C -0.033 175.830 175.800 0.106 0.000 1.069 95 F CA -0.697 57.366 58.000 0.105 0.000 0.953 95 F CB 1.950 41.111 39.000 0.268 0.000 1.322 95 F HN 0.418 nan 8.300 nan 0.000 0.479 96 H N 0.411 119.817 119.070 0.560 0.000 2.744 96 H HA 0.309 4.846 4.556 -0.032 0.000 0.339 96 H C -1.503 174.141 175.328 0.527 0.000 1.004 96 H CA -0.843 55.413 56.048 0.346 0.000 1.257 96 H CB 1.828 31.751 29.762 0.269 0.000 1.552 96 H HN 0.809 nan 8.280 nan 0.000 0.522 97 W N 2.259 123.800 121.300 0.402 0.000 3.040 97 W HA 0.731 5.357 4.660 -0.057 0.000 0.344 97 W C -0.593 176.139 176.519 0.355 0.000 1.201 97 W CA -1.307 56.242 57.345 0.341 0.000 1.119 97 W CB 0.498 30.184 29.460 0.376 0.000 1.478 97 W HN 0.624 nan 8.180 nan 0.000 0.586 98 G N -0.317 108.773 108.800 0.484 0.000 2.887 98 G HA2 0.420 4.357 3.960 -0.039 0.000 0.277 98 G HA3 0.420 4.357 3.960 -0.039 0.000 0.277 98 G C 0.205 175.341 174.900 0.393 0.000 1.346 98 G CA -0.404 44.942 45.100 0.411 0.000 1.058 98 G HN 0.872 nan 8.290 nan 0.000 0.535 99 S N -1.483 114.402 115.700 0.308 0.000 2.501 99 S HA 0.266 4.713 4.470 -0.039 0.000 0.220 99 S C 0.576 175.286 174.600 0.184 0.000 0.997 99 S CA 0.213 58.555 58.200 0.237 0.000 0.919 99 S CB -0.087 63.230 63.200 0.194 0.000 0.778 99 S HN 0.193 nan 8.310 nan 0.000 0.523 100 L N 1.542 122.868 121.223 0.172 0.000 2.350 100 L HA 0.507 4.823 4.340 -0.039 0.000 0.260 100 L C 0.045 176.970 176.870 0.093 0.000 1.015 100 L CA -0.395 54.512 54.840 0.112 0.000 0.821 100 L CB 1.384 43.497 42.059 0.089 0.000 1.370 100 L HN -0.056 nan 8.230 nan 0.000 0.416 101 D N 1.371 121.804 120.400 0.056 0.000 2.263 101 D HA -0.080 4.536 4.640 -0.039 0.000 0.208 101 D C 1.721 178.023 176.300 0.004 0.000 0.971 101 D CA 1.295 55.316 54.000 0.035 0.000 0.867 101 D CB 0.254 41.062 40.800 0.014 0.000 0.929 101 D HN 0.850 nan 8.370 nan 0.000 0.492 102 G N -0.158 108.638 108.800 -0.006 0.000 2.848 102 G HA2 -0.054 3.883 3.960 -0.039 0.000 0.208 102 G HA3 -0.054 3.883 3.960 -0.039 0.000 0.208 102 G C 0.501 175.350 174.900 -0.085 0.000 1.152 102 G CA 0.062 45.133 45.100 -0.048 0.000 0.789 102 G HN 0.369 nan 8.290 nan 0.000 0.531 103 Q N -3.190 116.565 119.800 -0.075 0.000 2.511 103 Q HA 0.605 4.922 4.340 -0.039 0.000 0.289 103 Q C 0.093 175.941 176.000 -0.254 0.000 1.021 103 Q CA -0.484 55.182 55.803 -0.229 0.000 0.785 103 Q CB 1.601 30.267 28.738 -0.120 0.000 1.472 103 Q HN 0.356 nan 8.270 nan 0.000 0.411 104 G N 0.650 109.023 108.800 -0.711 0.000 3.345 104 G HA2 -0.168 3.769 3.960 -0.039 0.000 0.199 104 G HA3 -0.168 3.769 3.960 -0.039 0.000 0.199 104 G C 0.079 174.798 174.900 -0.301 0.000 1.057 104 G CA 0.084 44.921 45.100 -0.438 0.000 0.865 104 G HN 1.128 nan 8.290 nan 0.000 0.449 105 S N 0.590 116.190 115.700 -0.165 0.000 2.593 105 S HA 0.562 5.009 4.470 -0.039 0.000 0.269 105 S C 0.853 175.462 174.600 0.015 0.000 1.334 105 S CA 0.708 58.976 58.200 0.114 0.000 1.015 105 S CB 1.930 65.344 63.200 0.356 0.000 0.912 105 S HN 0.399 nan 8.310 nan 0.000 0.541 106 E N 0.557 120.861 120.200 0.174 0.000 2.079 106 E HA 0.043 4.370 4.350 -0.039 0.000 0.191 106 E C -0.103 176.506 176.600 0.015 0.000 0.961 106 E CA 0.473 56.929 56.400 0.092 0.000 0.823 106 E CB -0.144 29.556 29.700 0.000 0.000 0.789 106 E HN 0.766 nan 8.360 nan 0.000 0.459 107 H N 0.679 119.864 119.070 0.191 0.000 2.551 107 H HA 0.169 4.701 4.556 -0.039 0.000 0.358 107 H C 0.052 175.527 175.328 0.246 0.000 1.151 107 H CA 0.342 56.507 56.048 0.194 0.000 1.374 107 H CB 1.072 30.988 29.762 0.256 0.000 1.473 107 H HN 0.002 nan 8.280 nan 0.000 0.574 108 T N -0.969 113.690 114.554 0.174 0.000 2.907 108 T HA 0.606 4.932 4.350 -0.039 0.000 0.292 108 T C -0.850 173.810 174.700 -0.065 0.000 1.043 108 T CA -1.007 61.092 62.100 -0.001 0.000 1.003 108 T CB 1.217 70.047 68.868 -0.063 0.000 1.084 108 T HN 0.267 nan 8.240 nan 0.000 0.483 109 V N 2.516 122.342 119.914 -0.146 0.000 2.350 109 V HA 0.357 4.453 4.120 -0.039 0.000 0.285 109 V C -0.398 175.608 176.094 -0.146 0.000 1.014 109 V CA -0.588 61.603 62.300 -0.182 0.000 0.831 109 V CB 0.670 32.423 31.823 -0.117 0.000 1.000 109 V HN 1.117 nan 8.190 nan 0.000 0.433 110 D N 4.780 125.090 120.400 -0.150 0.000 2.708 110 D HA -0.174 4.443 4.640 -0.039 0.000 0.236 110 D C 1.081 177.333 176.300 -0.081 0.000 1.146 110 D CA 0.925 54.871 54.000 -0.089 0.000 0.662 110 D CB -0.417 40.351 40.800 -0.053 0.000 1.059 110 D HN 0.807 nan 8.370 nan 0.000 0.428 111 K N -2.645 117.698 120.400 -0.095 0.000 3.547 111 K HA -0.261 4.036 4.320 -0.039 0.000 0.309 111 K C 0.575 177.105 176.600 -0.118 0.000 1.324 111 K CA 1.461 57.694 56.287 -0.089 0.000 0.988 111 K CB -1.362 31.099 32.500 -0.065 0.000 1.261 111 K HN 0.617 nan 8.250 nan 0.000 0.444 112 K N 2.390 122.697 120.400 -0.154 0.000 2.322 112 K HA 0.147 4.443 4.320 -0.039 0.000 0.283 112 K C -0.474 175.961 176.600 -0.274 0.000 1.042 112 K CA 0.051 56.199 56.287 -0.232 0.000 0.958 112 K CB 0.551 32.870 32.500 -0.301 0.000 0.984 112 K HN -0.027 nan 8.250 nan 0.000 0.473 113 K N 3.447 123.676 120.400 -0.285 0.000 2.182 113 K HA 0.213 4.510 4.320 -0.039 0.000 0.262 113 K C -0.980 175.440 176.600 -0.301 0.000 0.957 113 K CA -0.712 55.424 56.287 -0.253 0.000 0.842 113 K CB 1.011 33.346 32.500 -0.275 0.000 1.099 113 K HN 0.387 nan 8.250 nan 0.000 0.438 114 Y N 0.014 120.192 120.300 -0.203 0.000 2.458 114 Y HA 0.191 4.718 4.550 -0.040 0.000 0.322 114 Y C 1.434 177.312 175.900 -0.037 0.000 1.259 114 Y CA -0.154 57.886 58.100 -0.100 0.000 1.302 114 Y CB 1.091 39.533 38.460 -0.031 0.000 1.314 114 Y HN 0.758 nan 8.280 nan 0.000 0.509 115 A N 0.877 123.809 122.820 0.186 0.000 2.015 115 A HA 0.328 4.625 4.320 -0.039 0.000 0.219 115 A C 0.815 178.535 177.584 0.227 0.000 1.163 115 A CA 1.708 53.830 52.037 0.142 0.000 0.646 115 A CB -0.559 18.508 19.000 0.111 0.000 0.806 115 A HN 0.757 nan 8.150 nan 0.000 0.448 116 A N -1.836 121.170 122.820 0.309 0.000 2.564 116 A HA 0.678 4.974 4.320 -0.039 0.000 0.291 116 A C -1.033 176.806 177.584 0.426 0.000 1.102 116 A CA -0.232 52.052 52.037 0.412 0.000 0.660 116 A CB 0.761 20.043 19.000 0.471 0.000 1.283 116 A HN 0.210 nan 8.150 nan 0.000 0.430 117 E N -0.044 120.419 120.200 0.438 0.000 2.291 117 E HA 0.486 4.813 4.350 -0.039 0.000 0.276 117 E C -2.002 174.674 176.600 0.126 0.000 0.896 117 E CA -0.610 55.947 56.400 0.260 0.000 0.774 117 E CB 1.711 31.529 29.700 0.196 0.000 1.227 117 E HN 0.770 nan 8.360 nan 0.000 0.413 118 L N 4.547 125.781 121.223 0.018 0.000 2.312 118 L HA 0.434 4.751 4.340 -0.039 0.000 0.281 118 L C -1.423 175.353 176.870 -0.156 0.000 1.070 118 L CA 0.018 54.676 54.840 -0.303 0.000 0.805 118 L CB 0.920 42.789 42.059 -0.316 0.000 1.174 118 L HN 0.622 nan 8.230 nan 0.000 0.434 119 H N 5.422 124.311 119.070 -0.303 0.000 2.646 119 H HA 0.466 4.998 4.556 -0.040 0.000 0.328 119 H C -1.089 174.093 175.328 -0.244 0.000 0.998 119 H CA -0.834 55.101 56.048 -0.189 0.000 1.225 119 H CB 1.480 31.161 29.762 -0.136 0.000 1.457 119 H HN 0.507 nan 8.280 nan 0.000 0.505 120 L N 4.687 125.934 121.223 0.040 0.000 2.264 120 L HA 0.267 4.584 4.340 -0.039 0.000 0.287 120 L C -0.455 176.385 176.870 -0.050 0.000 1.039 120 L CA -0.741 54.104 54.840 0.008 0.000 0.829 120 L CB 1.164 43.295 42.059 0.120 0.000 1.211 120 L HN 0.363 nan 8.230 nan 0.000 0.427 121 V N 2.804 122.650 119.914 -0.114 0.000 2.432 121 V HA 0.300 4.396 4.120 -0.039 0.000 0.275 121 V C -0.408 175.594 176.094 -0.153 0.000 1.043 121 V CA -0.557 61.734 62.300 -0.016 0.000 0.925 121 V CB 0.614 32.527 31.823 0.150 0.000 0.985 121 V HN 0.611 nan 8.190 nan 0.000 0.466 122 H N 3.597 122.763 119.070 0.159 0.000 2.690 122 H HA 0.644 5.179 4.556 -0.036 0.000 0.368 122 H C -0.685 174.883 175.328 0.400 0.000 1.150 122 H CA -0.696 55.468 56.048 0.194 0.000 1.174 122 H CB 1.527 31.348 29.762 0.098 0.000 1.684 122 H HN 0.777 nan 8.280 nan 0.000 0.538 123 W N 1.025 122.569 121.300 0.406 0.000 2.689 123 W HA 0.432 5.069 4.660 -0.039 0.000 0.340 123 W C -0.567 175.997 176.519 0.075 0.000 1.060 123 W CA -0.943 56.585 57.345 0.304 0.000 1.218 123 W CB 0.870 30.495 29.460 0.275 0.000 1.410 123 W HN 0.446 nan 8.180 nan 0.000 0.528 124 N N 2.332 121.059 118.700 0.044 0.000 2.434 124 N HA -0.065 4.652 4.740 -0.039 0.000 0.268 124 N C 1.521 176.920 175.510 -0.186 0.000 1.256 124 N CA 0.891 53.594 53.050 -0.578 0.000 0.914 124 N CB 1.206 39.427 38.487 -0.443 0.000 1.088 124 N HN 0.533 nan 8.380 nan 0.000 0.478 125 T N 1.140 115.449 114.554 -0.409 0.000 2.929 125 T HA -0.208 4.119 4.350 -0.039 0.000 0.271 125 T C 1.504 176.133 174.700 -0.117 0.000 1.085 125 T CA 1.212 63.170 62.100 -0.237 0.000 1.125 125 T CB -0.106 68.586 68.868 -0.294 0.000 0.874 125 T HN 0.707 nan 8.240 nan 0.000 0.494 126 K N 0.172 120.378 120.400 -0.325 0.000 2.504 126 K HA -0.035 4.262 4.320 -0.039 0.000 0.195 126 K C 0.911 177.293 176.600 -0.363 0.000 1.036 126 K CA 0.721 56.781 56.287 -0.378 0.000 0.984 126 K CB -0.435 31.747 32.500 -0.530 0.000 0.788 126 K HN 0.524 nan 8.250 nan 0.000 0.488 127 Y N 0.233 120.583 120.300 0.083 0.000 2.485 127 Y HA 0.226 4.752 4.550 -0.039 0.000 0.260 127 Y C 1.698 177.655 175.900 0.096 0.000 1.173 127 Y CA -0.263 57.881 58.100 0.073 0.000 1.252 127 Y CB 1.027 39.512 38.460 0.042 0.000 1.123 127 Y HN 0.340 nan 8.280 nan 0.000 0.524 128 G N 1.320 110.299 108.800 0.297 0.000 2.855 128 G HA2 -0.407 3.530 3.960 -0.039 0.000 0.231 128 G HA3 -0.407 3.530 3.960 -0.039 0.000 0.231 128 G C -0.086 174.864 174.900 0.083 0.000 1.242 128 G CA 1.172 46.416 45.100 0.239 0.000 0.789 128 G HN 0.528 nan 8.290 nan 0.000 0.517 129 D N -2.153 118.085 120.400 -0.271 0.000 2.599 129 D HA 0.549 5.165 4.640 -0.039 0.000 0.252 129 D C 0.507 176.251 176.300 -0.927 0.000 1.232 129 D CA -0.347 53.148 54.000 -0.841 0.000 0.819 129 D CB 0.016 40.599 40.800 -0.361 0.000 1.401 129 D HN 0.210 nan 8.370 nan 0.000 0.429 130 F N 0.967 120.139 119.950 -1.297 0.000 2.161 130 F HA 0.052 4.559 4.527 -0.034 0.000 0.300 130 F C 2.158 177.751 175.800 -0.345 0.000 1.089 130 F CA 2.366 59.891 58.000 -0.792 0.000 1.282 130 F CB -0.275 38.351 39.000 -0.623 0.000 1.010 130 F HN 0.534 nan 8.300 nan 0.000 0.485 131 G N 0.237 108.933 108.800 -0.174 0.000 2.442 131 G HA2 -0.251 3.685 3.960 -0.039 0.000 0.219 131 G HA3 -0.251 3.685 3.960 -0.039 0.000 0.219 131 G C 1.797 176.567 174.900 -0.218 0.000 1.141 131 G CA 0.717 45.732 45.100 -0.142 0.000 0.763 131 G HN 0.182 nan 8.290 nan 0.000 0.554 132 K N 0.599 120.871 120.400 -0.212 0.000 2.167 132 K HA 0.207 4.504 4.320 -0.039 0.000 0.203 132 K C 2.904 179.332 176.600 -0.287 0.000 1.052 132 K CA 0.895 57.070 56.287 -0.187 0.000 0.956 132 K CB -0.439 32.009 32.500 -0.087 0.000 0.735 132 K HN 0.240 nan 8.250 nan 0.000 0.451 133 A N 1.478 124.132 122.820 -0.277 0.000 1.908 133 A HA -0.147 4.150 4.320 -0.039 0.000 0.218 133 A C 2.224 179.581 177.584 -0.378 0.000 1.181 133 A CA 2.077 53.956 52.037 -0.265 0.000 0.627 133 A CB -0.896 18.081 19.000 -0.040 0.000 0.818 133 A HN 0.156 nan 8.150 nan 0.000 0.445 134 V N -2.276 117.350 119.914 -0.479 0.000 3.026 134 V HA -0.223 3.874 4.120 -0.039 0.000 0.265 134 V C 1.587 177.525 176.094 -0.260 0.000 1.121 134 V CA 2.036 64.102 62.300 -0.391 0.000 1.142 134 V CB -1.191 30.371 31.823 -0.435 0.000 0.730 134 V HN 0.664 nan 8.190 nan 0.000 0.503 135 Q N -0.013 119.622 119.800 -0.275 0.000 2.360 135 Q HA 0.205 4.521 4.340 -0.039 0.000 0.202 135 Q C 0.018 175.871 176.000 -0.246 0.000 0.915 135 Q CA 0.081 55.755 55.803 -0.215 0.000 0.943 135 Q CB 0.242 28.866 28.738 -0.189 0.000 1.064 135 Q HN 0.648 nan 8.270 nan 0.000 0.511 136 Q N 0.540 120.142 119.800 -0.329 0.000 2.342 136 Q HA 0.205 4.522 4.340 -0.039 0.000 0.267 136 Q C -1.887 174.024 176.000 -0.148 0.000 1.038 136 Q CA -2.239 53.367 55.803 -0.328 0.000 0.832 136 Q CB 1.426 29.703 28.738 -0.768 0.000 1.323 136 Q HN -0.090 nan 8.270 nan 0.000 0.448 137 P HA -0.146 nan 4.420 nan 0.000 0.220 137 P C 0.039 177.361 177.300 0.036 0.000 1.148 137 P CA 1.386 64.484 63.100 -0.004 0.000 0.803 137 P CB 0.408 32.118 31.700 0.017 0.000 0.782 138 D N -1.633 118.823 120.400 0.094 0.000 2.804 138 D HA 0.173 4.789 4.640 -0.039 0.000 0.308 138 D C 1.449 177.944 176.300 0.326 0.000 1.371 138 D CA -0.556 53.557 54.000 0.188 0.000 0.823 138 D CB -0.838 40.087 40.800 0.208 0.000 1.126 138 D HN 0.016 nan 8.370 nan 0.000 0.467 139 G N 0.086 109.003 108.800 0.195 0.000 2.494 139 G HA2 0.179 4.116 3.960 -0.039 0.000 0.216 139 G HA3 0.179 4.116 3.960 -0.039 0.000 0.216 139 G C 0.583 175.673 174.900 0.316 0.000 1.140 139 G CA 0.214 45.455 45.100 0.235 0.000 0.801 139 G HN 0.278 nan 8.290 nan 0.000 0.536 140 L N -0.209 121.157 121.223 0.238 0.000 2.354 140 L HA 0.754 5.071 4.340 -0.039 0.000 0.264 140 L C -0.760 176.127 176.870 0.029 0.000 1.008 140 L CA -1.143 53.833 54.840 0.228 0.000 0.819 140 L CB 2.456 44.543 42.059 0.047 0.000 1.339 140 L HN 0.007 nan 8.230 nan 0.000 0.420 141 A N 2.005 124.773 122.820 -0.088 0.000 2.411 141 A HA 0.695 4.992 4.320 -0.039 0.000 0.285 141 A C -1.122 176.292 177.584 -0.284 0.000 1.129 141 A CA -0.401 51.367 52.037 -0.447 0.000 0.736 141 A CB 1.393 19.822 19.000 -0.952 0.000 1.186 141 A HN 0.327 nan 8.150 nan 0.000 0.445 142 V N 3.760 123.345 119.914 -0.548 0.000 2.384 142 V HA 0.356 4.453 4.120 -0.039 0.000 0.287 142 V C 0.049 175.937 176.094 -0.344 0.000 1.020 142 V CA -0.520 61.474 62.300 -0.508 0.000 0.850 142 V CB 1.585 32.724 31.823 -1.139 0.000 0.987 142 V HN 0.821 nan 8.190 nan 0.000 0.436 143 L N 4.801 125.987 121.223 -0.063 0.000 2.283 143 L HA 0.598 4.915 4.340 -0.039 0.000 0.287 143 L C 0.735 177.668 176.870 0.105 0.000 1.073 143 L CA 0.015 54.850 54.840 -0.008 0.000 0.822 143 L CB 0.708 42.784 42.059 0.028 0.000 1.186 143 L HN 0.827 nan 8.230 nan 0.000 0.436 144 G N 6.226 115.118 108.800 0.153 0.000 2.332 144 G HA2 0.599 4.536 3.960 -0.039 0.000 0.310 144 G HA3 0.599 4.536 3.960 -0.039 0.000 0.310 144 G C -0.705 174.139 174.900 -0.094 0.000 1.123 144 G CA -0.438 44.776 45.100 0.190 0.000 0.873 144 G HN 0.589 nan 8.290 nan 0.000 0.460 145 I N 1.838 122.336 120.570 -0.121 0.000 2.478 145 I HA 0.261 4.408 4.170 -0.039 0.000 0.287 145 I C -0.803 175.208 176.117 -0.176 0.000 1.042 145 I CA -0.645 60.551 61.300 -0.174 0.000 1.067 145 I CB 1.943 39.915 38.000 -0.047 0.000 1.233 145 I HN 0.241 nan 8.210 nan 0.000 0.431 146 F N 5.995 125.897 119.950 -0.080 0.000 2.459 146 F HA 0.325 4.829 4.527 -0.039 0.000 0.346 146 F C 0.034 175.772 175.800 -0.103 0.000 1.128 146 F CA -0.210 57.653 58.000 -0.229 0.000 1.268 146 F CB 0.483 38.943 39.000 -0.899 0.000 1.161 146 F HN 0.176 nan 8.300 nan 0.000 0.583 147 L N 3.358 124.735 121.223 0.257 0.000 2.341 147 L HA 0.443 4.759 4.340 -0.039 0.000 0.278 147 L C -0.326 176.719 176.870 0.291 0.000 1.005 147 L CA -0.720 54.263 54.840 0.237 0.000 0.818 147 L CB 1.749 43.952 42.059 0.241 0.000 1.259 147 L HN 0.603 nan 8.230 nan 0.000 0.418 148 K N 2.067 122.612 120.400 0.243 0.000 2.267 148 K HA 0.807 5.104 4.320 -0.039 0.000 0.246 148 K C -1.224 175.436 176.600 0.100 0.000 0.954 148 K CA -0.890 55.531 56.287 0.222 0.000 0.824 148 K CB 2.053 34.706 32.500 0.254 0.000 1.167 148 K HN 0.180 nan 8.250 nan 0.000 0.431 149 V N 1.772 121.719 119.914 0.056 0.000 2.461 149 V HA 0.512 4.609 4.120 -0.039 0.000 0.275 149 V C 0.605 176.706 176.094 0.012 0.000 1.047 149 V CA 0.741 63.048 62.300 0.011 0.000 0.955 149 V CB 0.378 32.197 31.823 -0.006 0.000 0.988 149 V HN 1.116 nan 8.190 nan 0.000 0.471 150 G N 3.529 112.330 108.800 0.002 0.000 2.825 150 G HA2 0.231 4.168 3.960 -0.039 0.000 0.100 150 G HA3 0.231 4.168 3.960 -0.039 0.000 0.100 150 G C -0.121 174.778 174.900 -0.002 0.000 1.195 150 G CA 0.189 45.291 45.100 0.004 0.000 1.317 150 G HN 0.856 nan 8.290 nan 0.000 0.632 151 S N 0.588 116.291 115.700 0.005 0.000 2.579 151 S HA 0.628 5.075 4.470 -0.039 0.000 0.275 151 S C 0.565 175.165 174.600 0.000 0.000 1.345 151 S CA 0.488 58.690 58.200 0.003 0.000 1.031 151 S CB 1.286 64.492 63.200 0.010 0.000 0.892 151 S HN 1.837 nan 8.310 nan 0.000 0.529 152 A N 1.394 124.212 122.820 -0.003 0.000 2.407 152 A HA 0.491 4.787 4.320 -0.039 0.000 0.248 152 A C 0.276 177.868 177.584 0.013 0.000 1.082 152 A CA -0.509 51.524 52.037 -0.006 0.000 0.785 152 A CB 0.042 19.038 19.000 -0.007 0.000 1.020 152 A HN 0.784 nan 8.150 nan 0.000 0.489 153 K N 2.749 123.161 120.400 0.021 0.000 2.299 153 K HA 0.437 4.734 4.320 -0.039 0.000 0.268 153 K C -2.247 174.394 176.600 0.068 0.000 1.075 153 K CA -2.220 54.097 56.287 0.051 0.000 0.936 153 K CB 0.963 33.506 32.500 0.072 0.000 1.228 153 K HN 0.294 nan 8.250 nan 0.000 0.454 154 P HA -0.166 nan 4.420 nan 0.000 0.216 154 P C 0.927 178.293 177.300 0.109 0.000 1.157 154 P CA 1.399 64.540 63.100 0.069 0.000 0.880 154 P CB 0.200 31.928 31.700 0.048 0.000 0.791 155 G N -0.883 107.987 108.800 0.117 0.000 2.535 155 G HA2 -0.198 3.738 3.960 -0.039 0.000 0.218 155 G HA3 -0.198 3.738 3.960 -0.039 0.000 0.218 155 G C 1.267 176.370 174.900 0.339 0.000 1.122 155 G CA 0.274 45.472 45.100 0.163 0.000 0.769 155 G HN 0.260 nan 8.290 nan 0.000 0.549 156 L N -0.586 120.812 121.223 0.291 0.000 2.554 156 L HA 0.352 4.669 4.340 -0.039 0.000 0.225 156 L C 2.396 179.427 176.870 0.269 0.000 1.104 156 L CA 0.792 55.837 54.840 0.341 0.000 0.866 156 L CB 0.159 42.356 42.059 0.231 0.000 1.047 156 L HN 0.138 nan 8.230 nan 0.000 0.468 157 Q N 0.619 120.544 119.800 0.208 0.000 2.096 157 Q HA -0.275 4.041 4.340 -0.039 0.000 0.204 157 Q C 2.226 178.337 176.000 0.185 0.000 0.982 157 Q CA 2.123 58.015 55.803 0.148 0.000 0.850 157 Q CB -0.232 28.570 28.738 0.105 0.000 0.901 157 Q HN 0.535 nan 8.270 nan 0.000 0.422 158 K N -0.955 119.621 120.400 0.294 0.000 2.103 158 K HA -0.134 4.162 4.320 -0.039 0.000 0.207 158 K C 1.746 178.566 176.600 0.366 0.000 1.048 158 K CA 1.444 57.938 56.287 0.344 0.000 0.930 158 K CB -0.009 32.770 32.500 0.464 0.000 0.716 158 K HN 0.149 nan 8.250 nan 0.000 0.444 159 V N 0.453 120.538 119.914 0.285 0.000 2.307 159 V HA -0.213 3.884 4.120 -0.039 0.000 0.245 159 V C 2.314 178.315 176.094 -0.154 0.000 1.045 159 V CA 1.458 63.741 62.300 -0.028 0.000 1.024 159 V CB -0.187 31.649 31.823 0.021 0.000 0.651 159 V HN 0.152 nan 8.190 nan 0.000 0.449 160 V N 0.323 120.224 119.914 -0.023 0.000 2.287 160 V HA -0.282 3.815 4.120 -0.039 0.000 0.248 160 V C 2.196 178.238 176.094 -0.087 0.000 1.053 160 V CA 2.280 64.546 62.300 -0.056 0.000 1.027 160 V CB -0.664 31.160 31.823 0.001 0.000 0.646 160 V HN 0.585 nan 8.190 nan 0.000 0.447 161 D N -0.845 119.541 120.400 -0.024 0.000 2.350 161 D HA -0.078 4.538 4.640 -0.039 0.000 0.216 161 D C 1.739 178.013 176.300 -0.043 0.000 0.968 161 D CA 0.856 54.845 54.000 -0.018 0.000 0.894 161 D CB 0.325 41.142 40.800 0.029 0.000 0.909 161 D HN 0.380 nan 8.370 nan 0.000 0.520 162 V N 0.448 120.309 119.914 -0.087 0.000 3.660 162 V HA 0.045 4.142 4.120 -0.039 0.000 0.276 162 V C 2.020 177.986 176.094 -0.215 0.000 1.317 162 V CA 0.195 62.426 62.300 -0.115 0.000 1.097 162 V CB 0.022 31.788 31.823 -0.095 0.000 0.863 162 V HN 0.111 nan 8.190 nan 0.000 0.438 163 L N 0.924 121.976 121.223 -0.285 0.000 2.127 163 L HA -0.153 4.164 4.340 -0.039 0.000 0.211 163 L C 2.374 179.123 176.870 -0.202 0.000 1.089 163 L CA 2.078 56.717 54.840 -0.335 0.000 0.757 163 L CB -0.759 41.057 42.059 -0.406 0.000 0.899 163 L HN 0.549 nan 8.230 nan 0.000 0.434 164 D N -0.527 119.791 120.400 -0.138 0.000 2.350 164 D HA -0.155 4.462 4.640 -0.039 0.000 0.216 164 D C 1.848 178.101 176.300 -0.079 0.000 0.968 164 D CA 1.330 55.275 54.000 -0.091 0.000 0.894 164 D CB -0.023 40.738 40.800 -0.064 0.000 0.909 164 D HN 0.417 nan 8.370 nan 0.000 0.520 165 S N 0.596 116.241 115.700 -0.092 0.000 2.558 165 S HA 0.041 4.488 4.470 -0.039 0.000 0.217 165 S C 1.586 176.138 174.600 -0.079 0.000 0.975 165 S CA -0.293 57.864 58.200 -0.072 0.000 0.912 165 S CB -0.667 62.497 63.200 -0.060 0.000 0.776 165 S HN 0.537 nan 8.310 nan 0.000 0.526 166 I N -2.134 118.372 120.570 -0.108 0.000 2.979 166 I HA 0.501 4.647 4.170 -0.039 0.000 0.337 166 I C 0.876 176.943 176.117 -0.083 0.000 1.453 166 I CA -0.761 60.482 61.300 -0.096 0.000 0.891 166 I CB 0.543 38.468 38.000 -0.126 0.000 1.887 166 I HN -0.047 nan 8.210 nan 0.000 0.546 167 K N 1.755 122.116 120.400 -0.066 0.000 2.097 167 K HA -0.049 4.248 4.320 -0.039 0.000 0.206 167 K C 0.772 177.359 176.600 -0.022 0.000 1.049 167 K CA 1.945 58.203 56.287 -0.048 0.000 0.933 167 K CB 0.100 32.577 32.500 -0.038 0.000 0.717 167 K HN 0.710 nan 8.250 nan 0.000 0.442 168 T N -1.471 113.073 114.554 -0.017 0.000 2.950 168 T HA 0.234 4.561 4.350 -0.039 0.000 0.288 168 T C -0.603 174.096 174.700 -0.003 0.000 1.035 168 T CA -1.089 61.010 62.100 -0.001 0.000 1.028 168 T CB 1.770 70.637 68.868 -0.001 0.000 1.109 168 T HN 0.080 nan 8.240 nan 0.000 0.514 169 K N 0.194 120.596 120.400 0.004 0.000 2.491 169 K HA 0.308 4.605 4.320 -0.039 0.000 0.279 169 K C 1.360 177.942 176.600 -0.031 0.000 1.026 169 K CA 1.263 57.539 56.287 -0.017 0.000 1.070 169 K CB -0.726 31.755 32.500 -0.032 0.000 0.887 169 K HN 1.072 nan 8.250 nan 0.000 0.481 170 G N 3.425 112.204 108.800 -0.036 0.000 2.284 170 G HA2 -0.250 3.687 3.960 -0.039 0.000 0.216 170 G HA3 -0.250 3.687 3.960 -0.039 0.000 0.216 170 G C -0.276 174.606 174.900 -0.030 0.000 1.009 170 G CA -0.095 44.983 45.100 -0.036 0.000 0.625 170 G HN 0.595 nan 8.290 nan 0.000 0.501 171 K N 1.514 121.897 120.400 -0.028 0.000 2.326 171 K HA 0.534 4.830 4.320 -0.039 0.000 0.275 171 K C 0.366 176.943 176.600 -0.037 0.000 1.018 171 K CA 0.726 56.994 56.287 -0.032 0.000 0.962 171 K CB 0.995 33.474 32.500 -0.035 0.000 0.953 171 K HN 0.594 nan 8.250 nan 0.000 0.475 172 S N 0.094 115.770 115.700 -0.039 0.000 2.579 172 S HA 0.845 5.292 4.470 -0.039 0.000 0.272 172 S C -1.422 173.154 174.600 -0.041 0.000 1.141 172 S CA -1.090 57.083 58.200 -0.045 0.000 0.843 172 S CB 2.132 65.311 63.200 -0.034 0.000 1.122 172 S HN 0.663 nan 8.310 nan 0.000 0.468 173 A N 0.900 123.694 122.820 -0.043 0.000 2.594 173 A HA 0.704 5.001 4.320 -0.039 0.000 0.295 173 A C -1.365 176.231 177.584 0.019 0.000 1.071 173 A CA -0.848 51.178 52.037 -0.018 0.000 0.685 173 A CB 0.839 19.823 19.000 -0.026 0.000 1.285 173 A HN 0.784 nan 8.150 nan 0.000 0.405 174 D N -0.058 120.364 120.400 0.037 0.000 2.419 174 D HA 0.333 4.950 4.640 -0.039 0.000 0.236 174 D C -0.994 175.405 176.300 0.165 0.000 1.165 174 D CA 1.415 55.451 54.000 0.060 0.000 0.882 174 D CB 0.515 41.334 40.800 0.032 0.000 1.201 174 D HN 0.385 nan 8.370 nan 0.000 0.443 175 F N 0.965 120.869 119.950 -0.077 0.000 3.256 175 F HA 0.070 4.581 4.527 -0.026 0.000 0.406 175 F C -0.488 175.266 175.800 -0.076 0.000 1.157 175 F CA -0.480 57.471 58.000 -0.081 0.000 1.278 175 F CB 0.312 39.232 39.000 -0.133 0.000 2.424 175 F HN 0.149 nan 8.300 nan 0.000 0.675 176 T N -0.899 113.516 114.554 -0.231 0.000 2.944 176 T HA 0.410 4.737 4.350 -0.039 0.000 0.284 176 T C 0.430 174.990 174.700 -0.233 0.000 1.010 176 T CA -0.206 61.775 62.100 -0.198 0.000 1.025 176 T CB 1.527 70.335 68.868 -0.101 0.000 1.079 176 T HN 0.478 nan 8.240 nan 0.000 0.516 177 N N -1.446 117.172 118.700 -0.137 0.000 2.741 177 N HA -0.188 4.529 4.740 -0.039 0.000 0.251 177 N C -0.853 174.600 175.510 -0.095 0.000 1.112 177 N CA 0.571 53.565 53.050 -0.093 0.000 0.750 177 N CB -1.762 36.675 38.487 -0.083 0.000 1.119 177 N HN 0.663 nan 8.380 nan 0.000 0.561 178 F N 1.656 121.456 119.950 -0.251 0.000 2.427 178 F HA 0.301 4.810 4.527 -0.030 0.000 0.352 178 F C 0.322 176.189 175.800 0.110 0.000 1.100 178 F CA -0.768 57.151 58.000 -0.136 0.000 1.191 178 F CB 0.685 39.584 39.000 -0.169 0.000 1.128 178 F HN -0.043 nan 8.300 nan 0.000 0.533 179 D N 8.688 128.605 120.400 -0.805 0.000 2.412 179 D HA 0.247 4.864 4.640 -0.039 0.000 0.224 179 D C -1.730 174.236 176.300 -0.555 0.000 1.093 179 D CA -2.329 51.408 54.000 -0.438 0.000 0.850 179 D CB 1.704 42.349 40.800 -0.259 0.000 1.046 179 D HN 0.318 nan 8.370 nan 0.000 0.507 180 P HA -0.080 nan 4.420 nan 0.000 0.228 180 P C 1.055 178.430 177.300 0.125 0.000 1.151 180 P CA 0.366 63.542 63.100 0.127 0.000 0.770 180 P CB 0.491 32.238 31.700 0.078 0.000 0.786 181 R N -0.155 120.417 120.500 0.120 0.000 2.193 181 R HA -0.015 4.302 4.340 -0.039 0.000 0.229 181 R C 2.466 178.794 176.300 0.046 0.000 1.110 181 R CA 1.254 57.427 56.100 0.121 0.000 0.988 181 R CB -0.930 29.421 30.300 0.085 0.000 0.871 181 R HN 0.246 nan 8.270 nan 0.000 0.458 182 G N 0.272 109.070 108.800 -0.003 0.000 2.679 182 G HA2 -0.094 3.842 3.960 -0.039 0.000 0.212 182 G HA3 -0.094 3.842 3.960 -0.039 0.000 0.212 182 G C 1.110 176.057 174.900 0.078 0.000 1.137 182 G CA 0.106 45.215 45.100 0.016 0.000 0.787 182 G HN 0.179 nan 8.290 nan 0.000 0.534 183 L N 0.051 121.331 121.223 0.096 0.000 2.667 183 L HA 0.403 4.719 4.340 -0.039 0.000 0.232 183 L C 0.281 177.192 176.870 0.067 0.000 1.138 183 L CA -0.180 54.725 54.840 0.109 0.000 0.921 183 L CB 0.083 42.191 42.059 0.083 0.000 1.180 183 L HN 0.049 nan 8.230 nan 0.000 0.487 184 L N 1.435 122.689 121.223 0.051 0.000 2.343 184 L HA 0.453 4.770 4.340 -0.039 0.000 0.275 184 L C -1.923 174.955 176.870 0.012 0.000 1.056 184 L CA -1.831 53.022 54.840 0.022 0.000 0.804 184 L CB 1.015 43.074 42.059 -0.000 0.000 1.203 184 L HN -0.149 nan 8.230 nan 0.000 0.440 185 P HA 0.161 nan 4.420 nan 0.000 0.277 185 P C -0.037 177.250 177.300 -0.022 0.000 1.271 185 P CA -0.460 62.637 63.100 -0.005 0.000 0.795 185 P CB 1.112 32.806 31.700 -0.010 0.000 1.101 186 E N -0.485 119.700 120.200 -0.025 0.000 2.031 186 E HA -0.087 4.240 4.350 -0.039 0.000 0.193 186 E C 0.905 177.474 176.600 -0.051 0.000 0.994 186 E CA 1.162 57.541 56.400 -0.034 0.000 0.800 186 E CB -0.209 29.472 29.700 -0.032 0.000 0.752 186 E HN 0.357 nan 8.360 nan 0.000 0.447 187 S N -0.348 115.310 115.700 -0.070 0.000 2.585 187 S HA 0.251 4.697 4.470 -0.039 0.000 0.277 187 S C 0.376 174.920 174.600 -0.093 0.000 1.241 187 S CA -0.559 57.584 58.200 -0.095 0.000 1.041 187 S CB 0.711 63.823 63.200 -0.147 0.000 0.987 187 S HN 0.153 nan 8.310 nan 0.000 0.512 188 L N 2.535 123.713 121.223 -0.076 0.000 2.910 188 L HA 0.326 4.643 4.340 -0.039 0.000 0.252 188 L C -0.236 176.651 176.870 0.028 0.000 1.195 188 L CA -0.317 54.506 54.840 -0.029 0.000 1.003 188 L CB 0.041 42.090 42.059 -0.017 0.000 1.328 188 L HN 0.529 nan 8.230 nan 0.000 0.540 189 D N 1.231 121.550 120.400 -0.134 0.000 2.443 189 D HA 0.208 4.824 4.640 -0.039 0.000 0.239 189 D C -0.449 175.727 176.300 -0.206 0.000 1.136 189 D CA 0.817 54.660 54.000 -0.262 0.000 0.879 189 D CB 0.623 41.018 40.800 -0.676 0.000 1.195 189 D HN 0.124 nan 8.370 nan 0.000 0.443 190 Y N -1.423 118.826 120.300 -0.085 0.000 2.670 190 Y HA 0.611 5.138 4.550 -0.038 0.000 0.334 190 Y C -1.588 174.310 175.900 -0.004 0.000 1.185 190 Y CA -1.460 56.583 58.100 -0.095 0.000 1.053 190 Y CB 0.940 39.386 38.460 -0.023 0.000 1.298 190 Y HN 0.236 nan 8.280 nan 0.000 0.459 191 W N 0.739 122.333 121.300 0.490 0.000 2.639 191 W HA 0.655 5.291 4.660 -0.040 0.000 0.347 191 W C -0.775 176.010 176.519 0.444 0.000 1.067 191 W CA -0.741 56.821 57.345 0.361 0.000 1.218 191 W CB 2.314 31.945 29.460 0.285 0.000 1.393 191 W HN 0.727 nan 8.180 nan 0.000 0.557 192 T N 2.479 117.398 114.554 0.607 0.000 2.956 192 T HA 0.649 4.975 4.350 -0.039 0.000 0.312 192 T C -1.738 173.228 174.700 0.443 0.000 1.151 192 T CA -0.246 62.124 62.100 0.451 0.000 1.024 192 T CB 1.288 70.359 68.868 0.338 0.000 1.140 192 T HN 0.343 nan 8.240 nan 0.000 0.473 193 Y N 2.009 122.449 120.300 0.234 0.000 2.641 193 Y HA 0.749 5.275 4.550 -0.039 0.000 0.333 193 Y C -3.260 172.773 175.900 0.221 0.000 1.174 193 Y CA -2.307 55.909 58.100 0.194 0.000 1.057 193 Y CB 0.905 39.469 38.460 0.174 0.000 1.322 193 Y HN 0.400 nan 8.280 nan 0.000 0.457 194 P HA 0.483 nan 4.420 nan 0.000 0.287 194 P C -0.491 176.870 177.300 0.102 0.000 1.281 194 P CA 0.436 63.556 63.100 0.033 0.000 0.781 194 P CB 1.867 33.629 31.700 0.102 0.000 0.903 195 G N 1.955 110.807 108.800 0.087 0.000 3.003 195 G HA2 0.657 4.594 3.960 -0.039 0.000 0.243 195 G HA3 0.657 4.594 3.960 -0.039 0.000 0.243 195 G C -0.934 174.127 174.900 0.267 0.000 1.176 195 G CA -0.373 44.900 45.100 0.288 0.000 0.812 195 G HN 0.635 nan 8.290 nan 0.000 0.584 196 S N -1.462 114.470 115.700 0.388 0.000 2.720 196 S HA 0.719 5.166 4.470 -0.039 0.000 0.287 196 S C -0.492 174.329 174.600 0.367 0.000 1.168 196 S CA -0.805 57.556 58.200 0.268 0.000 0.832 196 S CB 0.896 64.197 63.200 0.169 0.000 1.166 196 S HN 0.660 nan 8.310 nan 0.000 0.493 197 L N 1.410 122.749 121.223 0.193 0.000 2.461 197 L HA 0.291 4.608 4.340 -0.039 0.000 0.272 197 L C 1.637 178.631 176.870 0.207 0.000 1.197 197 L CA -0.043 54.916 54.840 0.200 0.000 0.836 197 L CB 0.247 42.342 42.059 0.059 0.000 1.105 197 L HN 1.068 nan 8.230 nan 0.000 0.477 198 T N -3.430 111.286 114.554 0.271 0.000 3.122 198 T HA 0.111 4.438 4.350 -0.039 0.000 0.250 198 T C 0.462 175.254 174.700 0.152 0.000 1.067 198 T CA 0.135 62.371 62.100 0.226 0.000 0.966 198 T CB -0.333 68.686 68.868 0.250 0.000 1.002 198 T HN 0.784 nan 8.240 nan 0.000 0.542 199 T N -1.518 112.953 114.554 -0.138 0.000 2.883 199 T HA 0.644 4.971 4.350 -0.039 0.000 0.296 199 T C -3.443 170.608 174.700 -1.082 0.000 1.117 199 T CA -2.280 59.348 62.100 -0.786 0.000 1.006 199 T CB 1.707 70.157 68.868 -0.697 0.000 1.191 199 T HN -0.237 nan 8.240 nan 0.000 0.508 200 P HA 0.158 nan 4.420 nan 0.000 0.266 200 P C -1.690 174.956 177.300 -1.090 0.000 1.193 200 P CA -1.096 60.885 63.100 -1.865 0.000 0.770 200 P CB 0.082 30.001 31.700 -2.967 0.000 0.836 201 P HA 0.028 nan 4.420 nan 0.000 0.247 201 P C 0.243 177.310 177.300 -0.388 0.000 1.225 201 P CA 0.340 63.061 63.100 -0.632 0.000 0.768 201 P CB -0.149 31.449 31.700 -0.170 0.000 1.020 202 L N -2.601 118.387 121.223 -0.391 0.000 3.839 202 L HA -0.209 4.108 4.340 -0.039 0.000 0.416 202 L C 0.408 177.248 176.870 -0.049 0.000 1.195 202 L CA 0.086 54.824 54.840 -0.170 0.000 0.946 202 L CB -2.141 39.845 42.059 -0.122 0.000 1.891 202 L HN 0.103 nan 8.230 nan 0.000 0.963 203 L N 0.751 121.940 121.223 -0.057 0.000 2.490 203 L HA 0.010 4.327 4.340 -0.039 0.000 0.274 203 L C 1.225 178.098 176.870 0.004 0.000 1.201 203 L CA 0.382 55.205 54.840 -0.027 0.000 0.869 203 L CB 0.178 42.202 42.059 -0.060 0.000 1.123 203 L HN 0.164 nan 8.230 nan 0.000 0.484 204 E N 2.743 122.953 120.200 0.016 0.000 1.979 204 E HA 0.076 4.403 4.350 -0.039 0.000 0.285 204 E C 0.192 176.797 176.600 0.009 0.000 1.188 204 E CA -0.247 56.177 56.400 0.040 0.000 1.214 204 E CB 0.055 29.787 29.700 0.053 0.000 1.210 204 E HN 0.714 nan 8.360 nan 0.000 0.477 205 C N -1.079 118.213 119.300 -0.014 0.000 3.115 205 C HA 0.423 4.860 4.460 -0.039 0.000 0.277 205 C C 0.388 175.346 174.990 -0.053 0.000 1.460 205 C CA -0.680 58.310 59.018 -0.047 0.000 1.789 205 C CB -1.058 26.621 27.740 -0.102 0.000 2.674 205 C HN 0.156 nan 8.230 nan 0.000 0.582 206 V N 1.585 121.459 119.914 -0.068 0.000 2.495 206 V HA 0.467 4.563 4.120 -0.039 0.000 0.298 206 V C 0.074 176.020 176.094 -0.247 0.000 1.031 206 V CA 0.271 62.437 62.300 -0.223 0.000 0.871 206 V CB 1.801 33.373 31.823 -0.417 0.000 0.988 206 V HN 0.417 nan 8.190 nan 0.000 0.432 207 T N 4.624 118.992 114.554 -0.310 0.000 2.762 207 T HA 0.297 4.623 4.350 -0.039 0.000 0.303 207 T C -0.510 173.947 174.700 -0.406 0.000 0.977 207 T CA -0.035 61.901 62.100 -0.274 0.000 0.961 207 T CB -0.023 68.700 68.868 -0.240 0.000 0.944 207 T HN 0.555 nan 8.240 nan 0.000 0.481 208 W N 3.787 124.856 121.300 -0.385 0.000 2.272 208 W HA 0.548 5.183 4.660 -0.043 0.000 0.318 208 W C 0.085 176.472 176.519 -0.220 0.000 1.255 208 W CA -0.711 56.421 57.345 -0.356 0.000 1.200 208 W CB 0.550 29.672 29.460 -0.563 0.000 1.170 208 W HN 0.439 nan 8.180 nan 0.000 0.549 209 I N 4.639 125.249 120.570 0.067 0.000 2.493 209 I HA 0.197 4.343 4.170 -0.039 0.000 0.279 209 I C -0.895 175.280 176.117 0.098 0.000 1.045 209 I CA -0.864 60.431 61.300 -0.008 0.000 1.106 209 I CB 0.918 38.736 38.000 -0.303 0.000 1.216 209 I HN -0.089 nan 8.210 nan 0.000 0.459 210 V N 6.789 126.837 119.914 0.223 0.000 2.370 210 V HA 0.389 4.486 4.120 -0.039 0.000 0.283 210 V C 0.354 176.585 176.094 0.227 0.000 1.023 210 V CA -0.627 61.763 62.300 0.150 0.000 0.857 210 V CB 1.774 33.664 31.823 0.112 0.000 0.985 210 V HN 0.490 nan 8.190 nan 0.000 0.443 211 L N 4.355 125.612 121.223 0.056 0.000 2.416 211 L HA 0.270 4.587 4.340 -0.039 0.000 0.272 211 L C 1.692 178.582 176.870 0.034 0.000 1.161 211 L CA -0.036 54.816 54.840 0.019 0.000 0.845 211 L CB 0.538 42.577 42.059 -0.034 0.000 1.119 211 L HN 0.737 nan 8.230 nan 0.000 0.464 212 K N 2.556 122.815 120.400 -0.234 0.000 2.057 212 K HA -0.102 4.195 4.320 -0.039 0.000 0.206 212 K C 0.690 177.265 176.600 -0.043 0.000 1.050 212 K CA 0.986 57.060 56.287 -0.355 0.000 0.935 212 K CB 0.218 32.136 32.500 -0.970 0.000 0.715 212 K HN 0.640 nan 8.250 nan 0.000 0.439 213 E N 2.616 122.755 120.200 -0.102 0.000 2.152 213 E HA 0.149 4.476 4.350 -0.039 0.000 0.285 213 E C -2.347 174.271 176.600 0.031 0.000 1.043 213 E CA -2.551 53.832 56.400 -0.029 0.000 0.839 213 E CB 0.974 30.630 29.700 -0.074 0.000 1.069 213 E HN 0.166 nan 8.360 nan 0.000 0.399 214 P HA 0.172 nan 4.420 nan 0.000 0.278 214 P C -0.229 177.114 177.300 0.072 0.000 1.258 214 P CA -0.364 62.775 63.100 0.064 0.000 0.811 214 P CB 0.934 32.651 31.700 0.028 0.000 1.063 215 I N -1.700 118.919 120.570 0.082 0.000 2.577 215 I HA 0.566 4.713 4.170 -0.039 0.000 0.305 215 I C 0.005 176.179 176.117 0.094 0.000 0.986 215 I CA -0.917 60.431 61.300 0.079 0.000 1.189 215 I CB 1.777 39.828 38.000 0.085 0.000 1.355 215 I HN 0.250 nan 8.210 nan 0.000 0.476 216 S N 4.386 120.130 115.700 0.073 0.000 2.475 216 S HA 0.789 5.236 4.470 -0.039 0.000 0.298 216 S C -0.280 174.342 174.600 0.037 0.000 1.119 216 S CA -0.579 57.658 58.200 0.062 0.000 1.085 216 S CB 1.548 64.778 63.200 0.050 0.000 1.028 216 S HN 0.909 nan 8.310 nan 0.000 0.489 217 V N -0.100 119.820 119.914 0.010 0.000 3.001 217 V HA 0.904 5.001 4.120 -0.039 0.000 0.314 217 V C 0.111 176.169 176.094 -0.059 0.000 1.099 217 V CA -0.834 61.441 62.300 -0.042 0.000 0.989 217 V CB 1.285 33.037 31.823 -0.118 0.000 1.040 217 V HN 1.138 nan 8.190 nan 0.000 0.434 218 S N 1.061 116.714 115.700 -0.079 0.000 2.632 218 S HA 0.314 4.761 4.470 -0.039 0.000 0.271 218 S C 1.347 175.885 174.600 -0.102 0.000 1.260 218 S CA 0.127 58.285 58.200 -0.070 0.000 1.010 218 S CB 1.203 64.370 63.200 -0.055 0.000 0.965 218 S HN 1.824 nan 8.310 nan 0.000 0.534 219 S N 0.904 116.560 115.700 -0.073 0.000 2.400 219 S HA -0.180 4.267 4.470 -0.039 0.000 0.232 219 S C 1.321 175.864 174.600 -0.096 0.000 1.025 219 S CA 1.289 59.443 58.200 -0.077 0.000 0.993 219 S CB -0.804 62.369 63.200 -0.044 0.000 0.808 219 S HN 0.797 nan 8.310 nan 0.000 0.478 220 E N 1.697 121.846 120.200 -0.085 0.000 2.072 220 E HA -0.090 4.237 4.350 -0.039 0.000 0.191 220 E C 2.443 178.966 176.600 -0.129 0.000 0.985 220 E CA 1.432 57.782 56.400 -0.083 0.000 0.801 220 E CB -0.328 29.337 29.700 -0.058 0.000 0.750 220 E HN 0.694 nan 8.360 nan 0.000 0.452 221 Q N -0.063 119.633 119.800 -0.173 0.000 2.046 221 Q HA -0.106 4.210 4.340 -0.039 0.000 0.200 221 Q C 2.373 178.071 176.000 -0.504 0.000 0.975 221 Q CA 1.409 57.050 55.803 -0.271 0.000 0.836 221 Q CB -0.235 28.342 28.738 -0.268 0.000 0.896 221 Q HN 0.228 nan 8.270 nan 0.000 0.428 222 V N 0.826 120.427 119.914 -0.522 0.000 2.667 222 V HA -0.164 3.932 4.120 -0.039 0.000 0.252 222 V C 1.919 177.815 176.094 -0.329 0.000 1.065 222 V CA 1.076 62.984 62.300 -0.653 0.000 1.083 222 V CB -0.226 31.363 31.823 -0.390 0.000 0.692 222 V HN 0.335 nan 8.190 nan 0.000 0.468 223 L N -0.313 120.797 121.223 -0.189 0.000 2.083 223 L HA -0.162 4.155 4.340 -0.039 0.000 0.209 223 L C 2.645 179.476 176.870 -0.064 0.000 1.083 223 L CA 1.844 56.633 54.840 -0.084 0.000 0.752 223 L CB -0.457 41.567 42.059 -0.058 0.000 0.899 223 L HN 0.301 nan 8.230 nan 0.000 0.433 224 K N -0.954 119.394 120.400 -0.087 0.000 2.283 224 K HA -0.127 4.170 4.320 -0.039 0.000 0.202 224 K C 1.994 178.583 176.600 -0.018 0.000 1.048 224 K CA 0.931 57.187 56.287 -0.050 0.000 0.948 224 K CB -0.069 32.396 32.500 -0.059 0.000 0.742 224 K HN 0.101 nan 8.250 nan 0.000 0.458 225 F N 1.638 121.346 119.950 -0.404 0.000 2.113 225 F HA -0.080 4.432 4.527 -0.024 0.000 0.297 225 F C 2.023 177.612 175.800 -0.351 0.000 1.103 225 F CA 1.158 58.742 58.000 -0.694 0.000 1.248 225 F CB -0.423 37.805 39.000 -1.287 0.000 0.999 225 F HN -0.098 nan 8.300 nan 0.000 0.475 226 R N 0.048 120.581 120.500 0.055 0.000 2.316 226 R HA -0.066 4.251 4.340 -0.039 0.000 0.202 226 R C 1.658 178.030 176.300 0.121 0.000 1.029 226 R CA 0.535 56.770 56.100 0.224 0.000 1.018 226 R CB -0.203 30.210 30.300 0.188 0.000 0.888 226 R HN 0.264 nan 8.270 nan 0.000 0.471 227 K N 0.264 120.694 120.400 0.049 0.000 2.400 227 K HA 0.111 4.408 4.320 -0.039 0.000 0.194 227 K C 0.397 177.001 176.600 0.007 0.000 1.033 227 K CA 0.086 56.384 56.287 0.018 0.000 1.021 227 K CB 0.265 32.759 32.500 -0.010 0.000 0.808 227 K HN 0.091 nan 8.250 nan 0.000 0.505 228 L N 1.410 122.645 121.223 0.020 0.000 2.476 228 L HA 0.013 4.330 4.340 -0.039 0.000 0.264 228 L C 0.171 177.033 176.870 -0.013 0.000 1.224 228 L CA 0.144 54.990 54.840 0.010 0.000 0.821 228 L CB 0.281 42.383 42.059 0.071 0.000 1.101 228 L HN 0.142 nan 8.230 nan 0.000 0.488 229 N N 0.010 118.700 118.700 -0.017 0.000 2.370 229 N HA 0.291 5.008 4.740 -0.039 0.000 0.303 229 N C 0.172 175.696 175.510 0.024 0.000 1.103 229 N CA -0.635 52.406 53.050 -0.014 0.000 0.848 229 N CB 1.698 40.200 38.487 0.025 0.000 1.235 229 N HN 0.437 nan 8.380 nan 0.000 0.496 230 F N 0.333 120.308 119.950 0.042 0.000 2.270 230 F HA -0.029 4.452 4.527 -0.077 0.000 0.295 230 F C 1.660 177.446 175.800 -0.022 0.000 1.087 230 F CA 0.000 58.006 58.000 0.010 0.000 1.365 230 F CB 0.208 39.225 39.000 0.029 0.000 1.056 230 F HN 0.530 nan 8.300 nan 0.000 0.506 231 N N 1.183 120.003 118.700 0.200 0.000 2.354 231 N HA 0.132 4.849 4.740 -0.039 0.000 0.246 231 N C 0.110 175.648 175.510 0.048 0.000 1.285 231 N CA 0.183 53.289 53.050 0.093 0.000 0.925 231 N CB 0.622 39.155 38.487 0.078 0.000 1.174 231 N HN 0.039 nan 8.380 nan 0.000 0.478 232 G N -0.850 107.961 108.800 0.018 0.000 2.477 232 G HA2 0.143 4.080 3.960 -0.039 0.000 0.304 232 G HA3 0.143 4.080 3.960 -0.039 0.000 0.304 232 G C -0.470 174.433 174.900 0.004 0.000 1.175 232 G CA -0.609 44.492 45.100 0.001 0.000 0.907 232 G HN 0.743 nan 8.290 nan 0.000 0.509 233 E N -0.471 119.727 120.200 -0.003 0.000 2.529 233 E HA 0.285 4.612 4.350 -0.039 0.000 0.259 233 E C 1.284 177.883 176.600 -0.002 0.000 0.966 233 E CA 1.086 57.484 56.400 -0.003 0.000 0.937 233 E CB -0.017 29.678 29.700 -0.009 0.000 0.923 233 E HN 1.126 nan 8.360 nan 0.000 0.468 234 G N 3.472 112.272 108.800 0.001 0.000 2.136 234 G HA2 -0.261 3.675 3.960 -0.039 0.000 0.242 234 G HA3 -0.261 3.675 3.960 -0.039 0.000 0.242 234 G C -0.184 174.718 174.900 0.003 0.000 0.989 234 G CA 0.403 45.504 45.100 0.001 0.000 0.682 234 G HN 0.584 nan 8.290 nan 0.000 0.522 235 E N -0.258 119.947 120.200 0.008 0.000 2.339 235 E HA 0.503 4.830 4.350 -0.039 0.000 0.262 235 E C -2.675 173.937 176.600 0.020 0.000 0.934 235 E CA -2.362 54.045 56.400 0.012 0.000 0.802 235 E CB 1.413 31.120 29.700 0.012 0.000 1.275 235 E HN 0.039 nan 8.360 nan 0.000 0.427 236 P HA -0.076 nan 4.420 nan 0.000 0.262 236 P C -0.845 176.481 177.300 0.043 0.000 1.182 236 P CA 0.440 63.558 63.100 0.030 0.000 0.761 236 P CB 0.362 32.080 31.700 0.029 0.000 0.795 237 E N 3.391 123.617 120.200 0.044 0.000 2.257 237 E HA 0.038 4.365 4.350 -0.039 0.000 0.278 237 E C -0.294 176.352 176.600 0.076 0.000 1.049 237 E CA -0.290 56.142 56.400 0.054 0.000 0.876 237 E CB 0.379 30.103 29.700 0.040 0.000 1.035 237 E HN 0.425 nan 8.360 nan 0.000 0.419 238 E N 5.551 125.816 120.200 0.108 0.000 2.235 238 E HA 0.254 4.581 4.350 -0.039 0.000 0.252 238 E C -0.411 176.272 176.600 0.138 0.000 0.886 238 E CA -0.679 55.818 56.400 0.161 0.000 0.767 238 E CB 0.939 30.779 29.700 0.233 0.000 1.205 238 E HN 0.420 nan 8.360 nan 0.000 0.421 239 L N 3.057 124.326 121.223 0.076 0.000 2.514 239 L HA 0.063 4.380 4.340 -0.039 0.000 0.280 239 L C 0.770 177.482 176.870 -0.262 0.000 1.223 239 L CA 0.213 55.041 54.840 -0.020 0.000 0.864 239 L CB 0.344 42.423 42.059 0.033 0.000 1.118 239 L HN 0.649 nan 8.230 nan 0.000 0.494 240 M N 5.894 125.217 119.600 -0.461 0.000 2.557 240 M HA 0.347 4.803 4.480 -0.039 0.000 0.328 240 M C -0.790 175.229 176.300 -0.468 0.000 1.423 240 M CA -0.337 54.285 55.300 -1.130 0.000 1.418 240 M CB -0.088 32.142 32.600 -0.616 0.000 1.381 240 M HN 0.447 nan 8.290 nan 0.000 0.467 241 V N 0.836 120.488 119.914 -0.436 0.000 3.114 241 V HA 0.570 4.667 4.120 -0.039 0.000 0.308 241 V C -0.383 175.683 176.094 -0.046 0.000 1.168 241 V CA -0.947 61.292 62.300 -0.101 0.000 1.015 241 V CB 1.933 33.841 31.823 0.142 0.000 1.050 241 V HN 0.732 nan 8.190 nan 0.000 0.433 242 D N 2.067 122.485 120.400 0.030 0.000 2.723 242 D HA -0.152 4.465 4.640 -0.039 0.000 0.236 242 D C 0.209 176.338 176.300 -0.286 0.000 1.138 242 D CA 1.414 55.485 54.000 0.119 0.000 0.676 242 D CB -0.927 39.939 40.800 0.109 0.000 1.069 242 D HN 1.062 nan 8.370 nan 0.000 0.430 243 N N 0.460 118.908 118.700 -0.419 0.000 3.052 243 N HA 0.092 4.809 4.740 -0.039 0.000 0.302 243 N C -0.085 175.105 175.510 -0.533 0.000 1.332 243 N CA -0.542 51.832 53.050 -1.128 0.000 1.129 243 N CB -0.440 37.557 38.487 -0.816 0.000 1.436 243 N HN 0.416 nan 8.380 nan 0.000 0.536 244 W N -0.620 120.577 121.300 -0.171 0.000 2.761 244 W HA 0.549 5.185 4.660 -0.040 0.000 0.340 244 W C -0.499 176.182 176.519 0.270 0.000 1.072 244 W CA -1.080 56.360 57.345 0.160 0.000 1.215 244 W CB 0.791 30.313 29.460 0.102 0.000 1.420 244 W HN -0.109 nan 8.180 nan 0.000 0.519 245 R N 3.939 124.701 120.500 0.437 0.000 2.368 245 R HA 0.421 4.738 4.340 -0.039 0.000 0.302 245 R C -2.152 174.309 176.300 0.268 0.000 1.002 245 R CA -1.516 54.704 56.100 0.200 0.000 0.929 245 R CB 1.661 32.077 30.300 0.194 0.000 1.073 245 R HN 0.186 nan 8.270 nan 0.000 0.464 246 P HA 0.079 nan 4.420 nan 0.000 0.274 246 P C -0.904 176.437 177.300 0.069 0.000 1.256 246 P CA -0.320 62.920 63.100 0.233 0.000 0.795 246 P CB 0.692 32.475 31.700 0.138 0.000 1.038 247 A N 1.903 124.746 122.820 0.039 0.000 2.531 247 A HA 0.125 4.422 4.320 -0.039 0.000 0.236 247 A C 0.477 178.032 177.584 -0.048 0.000 1.062 247 A CA 0.245 52.255 52.037 -0.045 0.000 0.760 247 A CB -0.392 18.575 19.000 -0.055 0.000 0.995 247 A HN 0.466 nan 8.150 nan 0.000 0.501 248 Q N 0.591 120.351 119.800 -0.068 0.000 2.297 248 Q HA 0.479 4.796 4.340 -0.039 0.000 0.269 248 Q C -2.582 173.387 176.000 -0.052 0.000 1.051 248 Q CA -2.088 53.686 55.803 -0.047 0.000 0.869 248 Q CB 0.339 29.062 28.738 -0.024 0.000 1.346 248 Q HN 0.471 nan 8.270 nan 0.000 0.457 249 P HA -0.016 nan 4.420 nan 0.000 0.264 249 P C 0.517 177.798 177.300 -0.032 0.000 1.193 249 P CA -0.076 63.003 63.100 -0.036 0.000 0.763 249 P CB 0.479 32.164 31.700 -0.025 0.000 0.810 250 L N 4.143 125.337 121.223 -0.049 0.000 2.093 250 L HA -0.107 4.210 4.340 -0.039 0.000 0.208 250 L C 1.092 177.959 176.870 -0.005 0.000 1.085 250 L CA 1.621 56.431 54.840 -0.049 0.000 0.755 250 L CB -0.816 41.196 42.059 -0.077 0.000 0.904 250 L HN 0.449 nan 8.230 nan 0.000 0.435 251 K N -1.305 119.091 120.400 -0.006 0.000 1.882 251 K HA -0.360 3.937 4.320 -0.039 0.000 0.199 251 K C 0.388 176.996 176.600 0.014 0.000 1.562 251 K CA 1.550 57.841 56.287 0.007 0.000 0.515 251 K CB -1.336 31.175 32.500 0.019 0.000 0.682 251 K HN 0.292 nan 8.250 nan 0.000 0.843 252 N N 2.266 120.982 118.700 0.026 0.000 3.259 252 N HA 0.091 4.808 4.740 -0.039 0.000 0.308 252 N C -1.104 174.434 175.510 0.047 0.000 1.334 252 N CA 0.194 53.262 53.050 0.030 0.000 1.202 252 N CB 0.052 38.557 38.487 0.029 0.000 1.485 252 N HN 0.212 nan 8.380 nan 0.000 0.549 253 R N 0.176 120.705 120.500 0.048 0.000 2.795 253 R HA 0.374 4.691 4.340 -0.039 0.000 0.275 253 R C -1.168 175.166 176.300 0.057 0.000 0.981 253 R CA -0.923 55.222 56.100 0.076 0.000 0.917 253 R CB 1.600 31.972 30.300 0.121 0.000 1.202 253 R HN 0.166 nan 8.270 nan 0.000 0.469 254 Q N 2.166 122.015 119.800 0.082 0.000 2.325 254 Q HA 0.385 4.702 4.340 -0.039 0.000 0.270 254 Q C -1.289 174.776 176.000 0.108 0.000 1.020 254 Q CA -0.360 55.483 55.803 0.067 0.000 0.785 254 Q CB 1.392 30.165 28.738 0.059 0.000 1.259 254 Q HN 0.555 nan 8.270 nan 0.000 0.452 255 I N 4.462 125.079 120.570 0.078 0.000 2.396 255 I HA 0.228 4.375 4.170 -0.039 0.000 0.289 255 I C 0.071 176.288 176.117 0.166 0.000 1.056 255 I CA -0.467 60.916 61.300 0.137 0.000 1.365 255 I CB 0.550 38.561 38.000 0.018 0.000 1.407 255 I HN 0.341 nan 8.210 nan 0.000 0.509 256 K N 5.630 126.164 120.400 0.223 0.000 2.138 256 K HA 0.709 5.006 4.320 -0.039 0.000 0.263 256 K C -0.556 176.170 176.600 0.211 0.000 0.965 256 K CA -0.570 55.817 56.287 0.167 0.000 0.868 256 K CB 2.082 34.655 32.500 0.122 0.000 1.083 256 K HN 0.633 nan 8.250 nan 0.000 0.443 257 A N 0.942 123.805 122.820 0.071 0.000 2.330 257 A HA 0.348 4.645 4.320 -0.039 0.000 0.327 257 A C 0.787 178.211 177.584 -0.267 0.000 1.155 257 A CA -0.510 51.436 52.037 -0.153 0.000 0.803 257 A CB 0.697 19.463 19.000 -0.390 0.000 1.208 257 A HN 0.715 nan 8.150 nan 0.000 0.477 258 S N 0.885 116.326 115.700 -0.432 0.000 2.593 258 S HA 0.296 4.743 4.470 -0.039 0.000 0.217 258 S C 0.103 174.711 174.600 0.013 0.000 0.966 258 S CA 0.179 58.159 58.200 -0.367 0.000 0.914 258 S CB -0.759 61.838 63.200 -1.005 0.000 0.776 258 S HN 1.106 nan 8.310 nan 0.000 0.523 259 F N -0.459 119.451 119.950 -0.066 0.000 2.588 259 F HA 0.801 5.304 4.527 -0.039 0.000 0.314 259 F C -0.319 175.340 175.800 -0.235 0.000 1.069 259 F CA -1.686 56.249 58.000 -0.108 0.000 0.931 259 F CB 1.087 39.953 39.000 -0.223 0.000 1.260 259 F HN -0.321 nan 8.300 nan 0.000 0.465 260 K N 0.000 120.143 120.400 -0.429 0.000 2.780 260 K HA 0.000 4.297 4.320 -0.039 0.000 0.191 260 K CA 0.000 55.944 56.287 -0.571 0.000 0.838 260 K CB 0.000 32.133 32.500 -0.611 0.000 1.064 260 K HN 0.000 nan 8.250 nan 0.000 0.543