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 3hkn_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 0.000 175.349 175.328 0.034 0.000 0.993 4 H CA 0.000 56.052 56.048 0.007 0.000 1.023 4 H CB 0.000 29.773 29.762 0.018 0.000 1.292 5 W N 2.127 123.457 121.300 0.049 0.000 2.161 5 W HA 0.601 5.287 4.660 0.043 0.000 0.344 5 W C -0.196 176.341 176.519 0.030 0.000 1.262 5 W CA 0.141 57.478 57.345 -0.014 0.000 1.270 5 W CB -0.155 29.153 29.460 -0.254 0.000 1.126 5 W HN 0.751 nan 8.180 nan 0.000 0.598 6 G N 0.784 109.733 108.800 0.247 0.000 2.677 6 G HA2 0.392 4.379 3.960 0.045 0.000 0.283 6 G HA3 0.392 4.379 3.960 0.045 0.000 0.283 6 G C -1.893 172.975 174.900 -0.053 0.000 1.221 6 G CA -0.684 44.360 45.100 -0.093 0.000 0.851 6 G HN 0.442 nan 8.290 nan 0.000 0.504 7 Y N 0.746 121.069 120.300 0.038 0.000 2.707 7 Y HA 0.463 5.041 4.550 0.046 0.000 0.249 7 Y C 1.452 177.312 175.900 -0.067 0.000 1.166 7 Y CA -0.251 57.862 58.100 0.022 0.000 1.184 7 Y CB 1.002 39.462 38.460 -0.000 0.000 1.240 7 Y HN 0.664 nan 8.280 nan 0.000 0.547 8 G N -0.050 108.771 108.800 0.035 0.000 2.557 8 G HA2 0.101 4.089 3.960 0.045 0.000 0.292 8 G HA3 0.101 4.089 3.960 0.045 0.000 0.292 8 G C 0.968 175.891 174.900 0.039 0.000 1.237 8 G CA -0.326 44.796 45.100 0.036 0.000 0.978 8 G HN -0.036 nan 8.290 nan 0.000 0.498 9 K N -0.802 119.624 120.400 0.044 0.000 2.148 9 K HA -0.080 4.267 4.320 0.045 0.000 0.204 9 K C 1.761 178.283 176.600 -0.130 0.000 1.050 9 K CA 1.252 57.510 56.287 -0.048 0.000 0.942 9 K CB -0.149 32.294 32.500 -0.095 0.000 0.724 9 K HN 0.615 nan 8.250 nan 0.000 0.446 10 H N -0.729 118.316 119.070 -0.042 0.000 2.586 10 H HA 0.091 4.674 4.556 0.045 0.000 0.273 10 H C 0.466 175.459 175.328 -0.558 0.000 0.997 10 H CA 0.600 56.494 56.048 -0.256 0.000 1.177 10 H CB 0.332 29.992 29.762 -0.169 0.000 1.471 10 H HN 0.317 nan 8.280 nan 0.000 0.538 11 N N -0.822 117.793 118.700 -0.141 0.000 2.142 11 N HA 0.095 4.862 4.740 0.045 0.000 0.233 11 N C 0.658 176.296 175.510 0.213 0.000 1.335 11 N CA 0.217 53.249 53.050 -0.031 0.000 0.837 11 N CB -0.098 38.398 38.487 0.014 0.000 1.238 11 N HN 0.145 nan 8.380 nan 0.000 0.501 12 G N 1.347 110.233 108.800 0.144 0.000 2.588 12 G HA2 0.320 4.307 3.960 0.045 0.000 0.278 12 G HA3 0.320 4.307 3.960 0.045 0.000 0.278 12 G C -1.478 173.059 174.900 -0.604 0.000 1.307 12 G CA -1.143 43.924 45.100 -0.054 0.000 1.016 12 G HN -0.093 nan 8.290 nan 0.000 0.503 13 P HA -0.169 nan 4.420 nan 0.000 0.218 13 P C 1.291 178.099 177.300 -0.820 0.000 1.150 13 P CA 1.550 63.590 63.100 -1.767 0.000 0.841 13 P CB 0.155 31.198 31.700 -1.096 0.000 0.784 14 E N -2.388 117.527 120.200 -0.475 0.000 2.338 14 E HA -0.150 4.227 4.350 0.045 0.000 0.197 14 E C 1.667 178.125 176.600 -0.236 0.000 1.007 14 E CA 1.016 57.228 56.400 -0.313 0.000 0.849 14 E CB -0.876 28.612 29.700 -0.353 0.000 0.774 14 E HN 0.531 nan 8.360 nan 0.000 0.506 15 H N -1.792 117.221 119.070 -0.094 0.000 2.639 15 H HA 0.055 4.638 4.556 0.045 0.000 0.267 15 H C 0.894 176.278 175.328 0.093 0.000 0.958 15 H CA 0.262 56.312 56.048 0.004 0.000 1.221 15 H CB 0.058 29.838 29.762 0.030 0.000 1.446 15 H HN 0.220 nan 8.280 nan 0.000 0.512 16 W N 2.072 123.440 121.300 0.113 0.000 2.308 16 W HA -0.191 4.495 4.660 0.044 0.000 0.301 16 W C 2.455 179.034 176.519 0.099 0.000 1.220 16 W CA 1.542 58.955 57.345 0.114 0.000 1.240 16 W CB -1.378 28.109 29.460 0.045 0.000 1.142 16 W HN 0.581 nan 8.180 nan 0.000 0.521 17 H N -0.704 118.532 119.070 0.276 0.000 2.489 17 H HA -0.040 4.542 4.556 0.045 0.000 0.295 17 H C 1.803 177.191 175.328 0.099 0.000 1.082 17 H CA 1.887 58.035 56.048 0.166 0.000 1.295 17 H CB -0.665 29.148 29.762 0.084 0.000 1.380 17 H HN 0.054 nan 8.280 nan 0.000 0.548 18 K N -0.049 120.017 120.400 -0.557 0.000 2.097 18 K HA -0.096 4.251 4.320 0.045 0.000 0.205 18 K C 0.968 177.436 176.600 -0.221 0.000 1.050 18 K CA 1.717 57.783 56.287 -0.369 0.000 0.938 18 K CB 0.135 32.437 32.500 -0.330 0.000 0.718 18 K HN 0.403 nan 8.250 nan 0.000 0.442 19 D N -1.320 118.921 120.400 -0.264 0.000 2.355 19 D HA 0.053 4.720 4.640 0.045 0.000 0.206 19 D C -0.484 175.303 176.300 -0.855 0.000 1.010 19 D CA 0.544 54.206 54.000 -0.563 0.000 0.875 19 D CB 0.459 40.814 40.800 -0.742 0.000 0.966 19 D HN 0.004 nan 8.370 nan 0.000 0.512 20 F N 0.524 120.459 119.950 -0.025 0.000 2.660 20 F HA 0.289 4.844 4.527 0.047 0.000 0.352 20 F C -1.753 174.071 175.800 0.040 0.000 1.257 20 F CA -2.017 55.973 58.000 -0.017 0.000 1.200 20 F CB 1.573 40.527 39.000 -0.076 0.000 1.473 20 F HN -0.188 nan 8.300 nan 0.000 0.561 21 P HA -0.219 nan 4.420 nan 0.000 0.220 21 P C 1.789 179.173 177.300 0.139 0.000 1.144 21 P CA 1.137 64.320 63.100 0.139 0.000 0.800 21 P CB 0.595 32.343 31.700 0.080 0.000 0.772 22 I N 0.276 120.930 120.570 0.139 0.000 2.916 22 I HA -0.096 4.101 4.170 0.045 0.000 0.267 22 I C 2.129 178.318 176.117 0.119 0.000 1.263 22 I CA 0.313 61.679 61.300 0.109 0.000 1.471 22 I CB -0.973 37.083 38.000 0.093 0.000 1.089 22 I HN -0.136 nan 8.210 nan 0.000 0.468 23 A N -0.189 122.732 122.820 0.167 0.000 2.076 23 A HA -0.170 4.178 4.320 0.045 0.000 0.220 23 A C 1.986 179.641 177.584 0.119 0.000 1.160 23 A CA 1.338 53.481 52.037 0.177 0.000 0.653 23 A CB -0.458 18.709 19.000 0.279 0.000 0.801 23 A HN 0.499 nan 8.150 nan 0.000 0.455 24 K N -0.136 120.321 120.400 0.094 0.000 2.593 24 K HA 0.250 4.597 4.320 0.045 0.000 0.208 24 K C 0.890 177.515 176.600 0.042 0.000 1.051 24 K CA 0.066 56.378 56.287 0.042 0.000 1.111 24 K CB 0.686 33.190 32.500 0.007 0.000 0.849 24 K HN 0.369 nan 8.250 nan 0.000 0.479 25 G N 0.978 109.814 108.800 0.060 0.000 2.570 25 G HA2 -0.092 3.895 3.960 0.045 0.000 0.276 25 G HA3 -0.092 3.895 3.960 0.045 0.000 0.276 25 G C 0.526 175.457 174.900 0.052 0.000 1.346 25 G CA -0.234 44.899 45.100 0.056 0.000 1.034 25 G HN 0.167 nan 8.290 nan 0.000 0.512 26 E N -0.392 119.841 120.200 0.054 0.000 2.299 26 E HA -0.058 4.319 4.350 0.045 0.000 0.193 26 E C 1.060 177.706 176.600 0.077 0.000 0.998 26 E CA 0.370 56.803 56.400 0.055 0.000 0.851 26 E CB 0.104 29.833 29.700 0.049 0.000 0.795 26 E HN 0.579 nan 8.360 nan 0.000 0.492 27 R N 0.810 121.367 120.500 0.095 0.000 2.674 27 R HA 0.310 4.677 4.340 0.045 0.000 0.270 27 R C -0.345 176.054 176.300 0.166 0.000 1.492 27 R CA -0.552 55.632 56.100 0.139 0.000 1.624 27 R CB 0.365 30.751 30.300 0.143 0.000 1.307 27 R HN -0.180 nan 8.270 nan 0.000 0.683 28 Q N 0.894 120.777 119.800 0.139 0.000 2.260 28 Q HA 0.426 4.793 4.340 0.045 0.000 0.242 28 Q C -0.411 175.682 176.000 0.154 0.000 0.932 28 Q CA -0.200 55.686 55.803 0.137 0.000 0.891 28 Q CB 2.133 30.928 28.738 0.095 0.000 1.222 28 Q HN 0.378 nan 8.270 nan 0.000 0.453 29 S N 1.724 117.505 115.700 0.136 0.000 2.599 29 S HA 0.648 5.145 4.470 0.045 0.000 0.294 29 S C -2.377 172.187 174.600 -0.060 0.000 1.094 29 S CA -1.114 57.100 58.200 0.023 0.000 0.931 29 S CB 2.143 65.343 63.200 0.001 0.000 1.093 29 S HN 0.447 nan 8.310 nan 0.000 0.488 30 P HA 0.491 nan 4.420 nan 0.000 0.289 30 P C -0.951 176.150 177.300 -0.331 0.000 1.299 30 P CA -0.401 62.327 63.100 -0.620 0.000 0.766 30 P CB 0.530 31.702 31.700 -0.881 0.000 1.226 31 V N -4.494 115.211 119.914 -0.349 0.000 3.159 31 V HA 0.551 4.698 4.120 0.045 0.000 0.308 31 V C -0.944 175.061 176.094 -0.149 0.000 1.190 31 V CA -1.104 61.059 62.300 -0.228 0.000 1.037 31 V CB 1.493 33.092 31.823 -0.374 0.000 1.060 31 V HN 0.450 nan 8.190 nan 0.000 0.437 32 D N 1.455 121.771 120.400 -0.139 0.000 2.264 32 D HA 0.407 5.075 4.640 0.045 0.000 0.250 32 D C -0.372 175.820 176.300 -0.179 0.000 1.113 32 D CA -0.395 53.535 54.000 -0.116 0.000 0.871 32 D CB 1.031 41.771 40.800 -0.101 0.000 1.167 32 D HN 0.555 nan 8.370 nan 0.000 0.447 33 I N 3.740 124.182 120.570 -0.214 0.000 2.287 33 I HA 0.130 4.327 4.170 0.045 0.000 0.290 33 I C -0.005 175.895 176.117 -0.362 0.000 1.069 33 I CA -0.453 60.621 61.300 -0.377 0.000 1.237 33 I CB 0.358 37.974 38.000 -0.639 0.000 1.418 33 I HN 0.489 nan 8.210 nan 0.000 0.481 34 D N 4.474 124.718 120.400 -0.261 0.000 2.393 34 D HA 0.075 4.742 4.640 0.045 0.000 0.232 34 D C 1.636 177.809 176.300 -0.211 0.000 1.192 34 D CA -0.069 53.826 54.000 -0.174 0.000 0.882 34 D CB 0.977 41.727 40.800 -0.084 0.000 1.038 34 D HN 0.653 nan 8.370 nan 0.000 0.499 35 T N 1.023 115.414 114.554 -0.272 0.000 2.897 35 T HA -0.225 4.152 4.350 0.045 0.000 0.271 35 T C 1.254 175.802 174.700 -0.253 0.000 1.084 35 T CA 1.039 62.990 62.100 -0.248 0.000 1.123 35 T CB -0.216 68.528 68.868 -0.207 0.000 0.865 35 T HN 0.491 nan 8.240 nan 0.000 0.496 36 H N 0.044 119.115 119.070 0.001 0.000 2.539 36 H HA 0.277 4.861 4.556 0.046 0.000 0.269 36 H C 1.325 176.651 175.328 -0.003 0.000 0.980 36 H CA 0.720 56.773 56.048 0.008 0.000 1.152 36 H CB 0.362 30.126 29.762 0.002 0.000 1.407 36 H HN 0.451 nan 8.280 nan 0.000 0.564 37 T N -0.486 114.098 114.554 0.050 0.000 2.955 37 T HA 0.259 4.636 4.350 0.045 0.000 0.251 37 T C 1.125 175.833 174.700 0.013 0.000 1.002 37 T CA 0.080 62.196 62.100 0.027 0.000 0.970 37 T CB 0.469 69.337 68.868 -0.000 0.000 1.091 37 T HN 0.309 nan 8.240 nan 0.000 0.495 38 A N 2.018 124.837 122.820 -0.001 0.000 2.498 38 A HA 0.502 4.849 4.320 0.045 0.000 0.239 38 A C 0.184 177.798 177.584 0.050 0.000 1.068 38 A CA -0.002 52.055 52.037 0.034 0.000 0.766 38 A CB 0.141 19.191 19.000 0.083 0.000 1.003 38 A HN 0.167 nan 8.150 nan 0.000 0.497 39 K N 1.868 122.301 120.400 0.055 0.000 2.240 39 K HA 0.353 4.700 4.320 0.045 0.000 0.271 39 K C -0.923 175.702 176.600 0.041 0.000 1.018 39 K CA -0.540 55.774 56.287 0.046 0.000 0.874 39 K CB 0.353 32.870 32.500 0.029 0.000 1.098 39 K HN 0.556 nan 8.250 nan 0.000 0.458 40 Y N 3.330 123.576 120.300 -0.089 0.000 2.632 40 Y HA 0.171 4.748 4.550 0.044 0.000 0.329 40 Y C -0.490 175.363 175.900 -0.077 0.000 1.174 40 Y CA 0.078 58.096 58.100 -0.135 0.000 1.469 40 Y CB 0.557 38.934 38.460 -0.139 0.000 1.242 40 Y HN 0.638 nan 8.280 nan 0.000 0.540 41 D N 9.218 129.251 120.400 -0.611 0.000 2.464 41 D HA 0.239 4.906 4.640 0.045 0.000 0.243 41 D C -2.029 173.817 176.300 -0.756 0.000 1.104 41 D CA -2.164 51.513 54.000 -0.537 0.000 0.883 41 D CB 1.523 42.189 40.800 -0.223 0.000 1.050 41 D HN 0.418 nan 8.370 nan 0.000 0.524 42 P HA -0.095 nan 4.420 nan 0.000 0.234 42 P C 0.969 178.136 177.300 -0.222 0.000 1.167 42 P CA 0.481 63.263 63.100 -0.531 0.000 0.763 42 P CB 0.266 31.781 31.700 -0.309 0.000 0.835 43 S N -1.105 114.480 115.700 -0.192 0.000 2.528 43 S HA 0.056 4.553 4.470 0.045 0.000 0.219 43 S C 0.958 175.521 174.600 -0.062 0.000 0.985 43 S CA -0.285 57.858 58.200 -0.095 0.000 0.914 43 S CB -1.029 62.127 63.200 -0.073 0.000 0.776 43 S HN 0.050 nan 8.310 nan 0.000 0.526 44 L N 2.879 124.056 121.223 -0.077 0.000 2.500 44 L HA 0.189 4.556 4.340 0.045 0.000 0.272 44 L C 0.478 177.362 176.870 0.023 0.000 1.149 44 L CA -0.138 54.701 54.840 -0.003 0.000 0.897 44 L CB 0.375 42.442 42.059 0.013 0.000 1.178 44 L HN 0.199 nan 8.230 nan 0.000 0.473 45 K N 4.505 124.927 120.400 0.035 0.000 2.276 45 K HA 0.227 4.574 4.320 0.045 0.000 0.259 45 K C -2.208 174.428 176.600 0.059 0.000 1.001 45 K CA -1.612 54.693 56.287 0.030 0.000 0.927 45 K CB -0.029 32.479 32.500 0.012 0.000 0.969 45 K HN 0.282 nan 8.250 nan 0.000 0.490 46 P HA -0.047 nan 4.420 nan 0.000 0.266 46 P C -0.649 176.670 177.300 0.031 0.000 1.195 46 P CA 0.039 63.168 63.100 0.049 0.000 0.768 46 P CB 0.430 32.140 31.700 0.016 0.000 0.838 47 L N 2.481 123.735 121.223 0.051 0.000 2.331 47 L HA 0.301 4.668 4.340 0.045 0.000 0.278 47 L C 0.139 176.950 176.870 -0.100 0.000 1.106 47 L CA 0.026 54.831 54.840 -0.058 0.000 0.824 47 L CB 0.567 42.573 42.059 -0.088 0.000 1.142 47 L HN 0.304 nan 8.230 nan 0.000 0.443 48 S N 4.330 119.943 115.700 -0.144 0.000 2.566 48 S HA 0.477 4.974 4.470 0.045 0.000 0.324 48 S C -0.784 173.682 174.600 -0.224 0.000 1.081 48 S CA -0.626 57.484 58.200 -0.150 0.000 1.105 48 S CB 0.994 64.128 63.200 -0.109 0.000 0.981 48 S HN 0.398 nan 8.310 nan 0.000 0.464 49 V N 5.358 125.104 119.914 -0.279 0.000 2.311 49 V HA 0.404 4.551 4.120 0.045 0.000 0.275 49 V C -0.082 175.769 176.094 -0.406 0.000 1.022 49 V CA -0.557 61.460 62.300 -0.471 0.000 0.830 49 V CB 1.141 32.596 31.823 -0.613 0.000 1.012 49 V HN 0.874 nan 8.190 nan 0.000 0.452 50 S N 5.202 120.738 115.700 -0.273 0.000 2.567 50 S HA 0.422 4.920 4.470 0.045 0.000 0.262 50 S C -0.169 174.498 174.600 0.112 0.000 1.237 50 S CA -0.372 57.776 58.200 -0.087 0.000 1.093 50 S CB 0.001 63.181 63.200 -0.034 0.000 1.095 50 S HN 0.640 nan 8.310 nan 0.000 0.489 51 Y N 0.952 121.235 120.300 -0.027 0.000 2.607 51 Y HA 0.213 4.792 4.550 0.049 0.000 0.266 51 Y C 1.720 177.618 175.900 -0.003 0.000 1.178 51 Y CA -1.597 56.491 58.100 -0.020 0.000 1.226 51 Y CB -0.288 38.155 38.460 -0.028 0.000 1.144 51 Y HN 0.513 nan 8.280 nan 0.000 0.528 52 D N 0.132 120.614 120.400 0.136 0.000 2.144 52 D HA -0.145 4.522 4.640 0.045 0.000 0.199 52 D C 0.826 177.170 176.300 0.074 0.000 0.984 52 D CA 1.287 55.335 54.000 0.079 0.000 0.834 52 D CB 0.495 41.321 40.800 0.043 0.000 0.955 52 D HN 0.261 nan 8.370 nan 0.000 0.465 53 Q N 0.113 119.962 119.800 0.081 0.000 2.201 53 Q HA 0.311 4.678 4.340 0.045 0.000 0.217 53 Q C -0.113 175.945 176.000 0.096 0.000 0.860 53 Q CA -0.253 55.594 55.803 0.073 0.000 0.984 53 Q CB 0.781 29.553 28.738 0.057 0.000 1.095 53 Q HN 0.185 nan 8.270 nan 0.000 0.477 54 A N 1.141 124.030 122.820 0.116 0.000 2.546 54 A HA 0.233 4.580 4.320 0.045 0.000 0.243 54 A C 0.097 177.831 177.584 0.249 0.000 1.063 54 A CA 0.488 52.624 52.037 0.165 0.000 0.757 54 A CB 0.173 19.237 19.000 0.107 0.000 0.991 54 A HN 0.103 nan 8.150 nan 0.000 0.503 55 T N 2.879 117.627 114.554 0.323 0.000 2.977 55 T HA 0.416 4.793 4.350 0.045 0.000 0.346 55 T C 0.317 175.106 174.700 0.149 0.000 1.140 55 T CA -0.063 62.161 62.100 0.207 0.000 1.040 55 T CB 0.301 69.248 68.868 0.131 0.000 1.046 55 T HN 0.909 nan 8.240 nan 0.000 0.494 56 S N 3.149 118.812 115.700 -0.062 0.000 2.576 56 S HA 0.495 4.992 4.470 0.045 0.000 0.276 56 S C 0.825 175.286 174.600 -0.232 0.000 1.339 56 S CA -0.749 57.133 58.200 -0.531 0.000 1.039 56 S CB 0.875 63.819 63.200 -0.426 0.000 0.902 56 S HN 0.576 nan 8.310 nan 0.000 0.516 57 L N 0.538 121.619 121.223 -0.237 0.000 2.638 57 L HA 0.499 4.867 4.340 0.045 0.000 0.195 57 L C 1.149 177.990 176.870 -0.048 0.000 1.065 57 L CA -0.096 54.687 54.840 -0.096 0.000 0.859 57 L CB 0.152 42.172 42.059 -0.064 0.000 1.269 57 L HN 0.735 nan 8.230 nan 0.000 0.484 58 R N -0.128 120.330 120.500 -0.069 0.000 2.734 58 R HA 0.522 4.889 4.340 0.045 0.000 0.271 58 R C -2.154 174.078 176.300 -0.112 0.000 1.021 58 R CA -0.656 55.423 56.100 -0.034 0.000 0.893 58 R CB 2.707 32.979 30.300 -0.047 0.000 1.244 58 R HN -0.068 nan 8.270 nan 0.000 0.464 59 I N 2.865 123.342 120.570 -0.154 0.000 2.436 59 I HA 0.488 4.685 4.170 0.045 0.000 0.289 59 I C -1.886 174.131 176.117 -0.167 0.000 1.010 59 I CA -0.847 60.282 61.300 -0.284 0.000 1.098 59 I CB 1.665 39.296 38.000 -0.615 0.000 1.266 59 I HN 0.571 nan 8.210 nan 0.000 0.434 60 L N 7.852 129.017 121.223 -0.097 0.000 2.408 60 L HA 0.612 4.979 4.340 0.045 0.000 0.268 60 L C -1.339 175.545 176.870 0.024 0.000 0.986 60 L CA -0.329 54.484 54.840 -0.045 0.000 0.820 60 L CB 1.773 43.810 42.059 -0.037 0.000 1.303 60 L HN 0.665 nan 8.230 nan 0.000 0.411 61 N N 2.490 121.198 118.700 0.013 0.000 2.420 61 N HA 0.177 4.944 4.740 0.045 0.000 0.249 61 N C -0.336 175.195 175.510 0.035 0.000 1.033 61 N CA -0.200 52.886 53.050 0.060 0.000 0.944 61 N CB 0.750 39.248 38.487 0.019 0.000 1.113 61 N HN 0.800 nan 8.380 nan 0.000 0.502 62 N N 2.795 121.530 118.700 0.057 0.000 2.235 62 N HA 0.183 4.950 4.740 0.045 0.000 0.209 62 N C 1.017 176.476 175.510 -0.086 0.000 1.122 62 N CA 0.179 53.243 53.050 0.022 0.000 0.845 62 N CB 0.236 38.773 38.487 0.083 0.000 1.004 62 N HN 0.634 nan 8.380 nan 0.000 0.499 63 G N -0.485 108.264 108.800 -0.085 0.000 2.199 63 G HA2 -0.351 3.636 3.960 0.045 0.000 0.254 63 G HA3 -0.351 3.636 3.960 0.045 0.000 0.254 63 G C 0.602 175.333 174.900 -0.281 0.000 0.982 63 G CA 0.717 45.685 45.100 -0.221 0.000 0.632 63 G HN 0.618 nan 8.290 nan 0.000 0.529 64 H N -0.527 118.656 119.070 0.188 0.000 2.926 64 H HA 0.678 5.260 4.556 0.044 0.000 0.249 64 H C 1.181 176.681 175.328 0.287 0.000 0.963 64 H CA 1.030 57.260 56.048 0.303 0.000 1.158 64 H CB 0.898 30.773 29.762 0.188 0.000 1.445 64 H HN 1.025 nan 8.280 nan 0.000 0.452 65 A N 0.370 123.350 122.820 0.268 0.000 2.573 65 A HA 0.499 4.847 4.320 0.045 0.000 0.310 65 A C -1.836 175.888 177.584 0.234 0.000 1.142 65 A CA -0.736 51.411 52.037 0.183 0.000 0.620 65 A CB 0.261 19.283 19.000 0.037 0.000 1.382 65 A HN 0.184 nan 8.150 nan 0.000 0.545 66 F N 0.008 120.083 119.950 0.208 0.000 2.520 66 F HA 0.772 5.328 4.527 0.049 0.000 0.322 66 F C -0.570 175.265 175.800 0.059 0.000 1.103 66 F CA -0.816 57.218 58.000 0.056 0.000 0.926 66 F CB 1.431 40.391 39.000 -0.066 0.000 1.154 66 F HN 0.497 nan 8.300 nan 0.000 0.453 67 N N 1.846 120.609 118.700 0.104 0.000 2.321 67 N HA 0.573 5.340 4.740 0.045 0.000 0.299 67 N C -1.681 173.740 175.510 -0.149 0.000 1.048 67 N CA -1.039 51.996 53.050 -0.025 0.000 0.836 67 N CB 2.783 41.249 38.487 -0.034 0.000 1.269 67 N HN 0.418 nan 8.380 nan 0.000 0.486 68 V N 2.321 121.985 119.914 -0.417 0.000 2.350 68 V HA 0.177 4.324 4.120 0.045 0.000 0.276 68 V C -0.080 175.782 176.094 -0.388 0.000 1.028 68 V CA -0.464 61.478 62.300 -0.597 0.000 0.860 68 V CB 0.819 31.903 31.823 -1.231 0.000 0.990 68 V HN 0.659 nan 8.190 nan 0.000 0.453 69 E N 4.234 124.272 120.200 -0.270 0.000 2.242 69 E HA 0.633 5.010 4.350 0.045 0.000 0.275 69 E C -1.332 175.129 176.600 -0.231 0.000 1.002 69 E CA -0.382 55.950 56.400 -0.112 0.000 0.841 69 E CB 1.645 31.297 29.700 -0.080 0.000 1.109 69 E HN 0.476 nan 8.360 nan 0.000 0.394 70 F N 0.318 120.261 119.950 -0.011 0.000 2.579 70 F HA 0.185 4.743 4.527 0.052 0.000 0.324 70 F C 0.032 175.858 175.800 0.043 0.000 1.058 70 F CA -1.167 56.850 58.000 0.028 0.000 0.944 70 F CB 1.394 40.409 39.000 0.025 0.000 1.245 70 F HN 0.331 nan 8.300 nan 0.000 0.477 71 D N 1.209 121.750 120.400 0.234 0.000 2.336 71 D HA 0.113 4.780 4.640 0.045 0.000 0.249 71 D C -0.225 176.192 176.300 0.196 0.000 1.213 71 D CA -0.175 53.925 54.000 0.167 0.000 0.870 71 D CB 0.391 41.262 40.800 0.119 0.000 1.076 71 D HN 0.511 nan 8.370 nan 0.000 0.483 72 D N 1.583 122.113 120.400 0.218 0.000 2.643 72 D HA -0.028 4.639 4.640 0.045 0.000 0.244 72 D C 0.554 177.018 176.300 0.274 0.000 1.257 72 D CA -0.230 53.924 54.000 0.258 0.000 0.831 72 D CB -0.235 40.829 40.800 0.439 0.000 1.043 72 D HN 0.242 nan 8.370 nan 0.000 0.488 73 S N -0.983 114.829 115.700 0.187 0.000 2.527 73 S HA 0.032 4.529 4.470 0.045 0.000 0.222 73 S C 0.759 175.433 174.600 0.123 0.000 0.985 73 S CA 0.101 58.400 58.200 0.164 0.000 0.921 73 S CB 0.058 63.327 63.200 0.115 0.000 0.772 73 S HN 0.308 nan 8.310 nan 0.000 0.529 74 Q N -0.049 119.806 119.800 0.092 0.000 2.615 74 Q HA 0.356 4.723 4.340 0.045 0.000 0.298 74 Q C -1.611 174.397 176.000 0.014 0.000 1.023 74 Q CA -0.928 54.904 55.803 0.048 0.000 0.768 74 Q CB 0.992 29.757 28.738 0.045 0.000 1.500 74 Q HN 0.059 nan 8.270 nan 0.000 0.441 75 D N 1.477 121.871 120.400 -0.011 0.000 2.885 75 D HA 0.047 4.714 4.640 0.045 0.000 0.234 75 D C 0.279 176.581 176.300 0.003 0.000 1.129 75 D CA 0.396 54.377 54.000 -0.032 0.000 0.991 75 D CB 0.377 41.149 40.800 -0.045 0.000 1.137 75 D HN 0.313 nan 8.370 nan 0.000 0.459 76 K N 0.469 120.884 120.400 0.026 0.000 1.991 76 K HA 0.027 4.374 4.320 0.045 0.000 0.207 76 K C 0.964 177.602 176.600 0.063 0.000 1.045 76 K CA 0.667 56.984 56.287 0.050 0.000 0.937 76 K CB 0.282 32.825 32.500 0.073 0.000 0.720 76 K HN 0.077 nan 8.250 nan 0.000 0.438 77 A N 1.825 124.680 122.820 0.058 0.000 2.285 77 A HA 0.481 4.828 4.320 0.045 0.000 0.310 77 A C -0.463 177.210 177.584 0.149 0.000 1.266 77 A CA -0.670 51.435 52.037 0.113 0.000 0.832 77 A CB 0.669 19.618 19.000 -0.085 0.000 1.163 77 A HN 0.093 nan 8.150 nan 0.000 0.499 78 V N 0.579 120.606 119.914 0.188 0.000 3.102 78 V HA 0.890 5.037 4.120 0.045 0.000 0.312 78 V C -1.099 175.023 176.094 0.046 0.000 1.135 78 V CA -1.045 61.327 62.300 0.119 0.000 1.022 78 V CB 1.731 33.558 31.823 0.006 0.000 1.056 78 V HN 0.877 nan 8.190 nan 0.000 0.436 79 L N 2.341 123.524 121.223 -0.066 0.000 2.341 79 L HA 0.839 5.206 4.340 0.045 0.000 0.278 79 L C -0.291 176.477 176.870 -0.169 0.000 1.005 79 L CA 0.080 54.757 54.840 -0.272 0.000 0.818 79 L CB 1.359 43.007 42.059 -0.686 0.000 1.259 79 L HN 0.977 nan 8.230 nan 0.000 0.418 80 K N 2.640 122.936 120.400 -0.172 0.000 2.499 80 K HA 0.871 5.218 4.320 0.045 0.000 0.277 80 K C -0.319 176.202 176.600 -0.132 0.000 1.025 80 K CA -0.620 55.605 56.287 -0.104 0.000 0.900 80 K CB 1.650 34.112 32.500 -0.063 0.000 1.494 80 K HN 0.883 nan 8.250 nan 0.000 0.442 81 G N -0.022 108.727 108.800 -0.085 0.000 2.598 81 G HA2 0.088 4.075 3.960 0.045 0.000 0.244 81 G HA3 0.088 4.075 3.960 0.045 0.000 0.244 81 G C 0.508 175.353 174.900 -0.092 0.000 1.302 81 G CA 0.044 45.102 45.100 -0.071 0.000 0.903 81 G HN 1.365 nan 8.290 nan 0.000 0.575 82 G N -0.815 107.964 108.800 -0.036 0.000 2.583 82 G HA2 -0.060 3.927 3.960 0.045 0.000 0.292 82 G HA3 -0.060 3.927 3.960 0.045 0.000 0.292 82 G C -0.381 174.534 174.900 0.024 0.000 1.203 82 G CA 1.714 46.825 45.100 0.018 0.000 0.987 82 G HN 1.613 nan 8.290 nan 0.000 0.554 83 P HA 0.283 nan 4.420 nan 0.000 0.261 83 P C 0.593 177.869 177.300 -0.040 0.000 1.268 83 P CA 0.127 63.231 63.100 0.006 0.000 0.833 83 P CB 0.046 31.769 31.700 0.037 0.000 1.231 84 L N 0.660 121.827 121.223 -0.093 0.000 2.350 84 L HA 0.367 4.734 4.340 0.045 0.000 0.275 84 L C 0.354 177.241 176.870 0.027 0.000 1.099 84 L CA -0.354 54.442 54.840 -0.073 0.000 0.808 84 L CB 0.443 42.371 42.059 -0.217 0.000 1.149 84 L HN -0.160 nan 8.230 nan 0.000 0.442 85 D N 1.858 122.321 120.400 0.106 0.000 2.344 85 D HA 0.613 5.280 4.640 0.045 0.000 0.239 85 D C 0.162 176.518 176.300 0.093 0.000 1.064 85 D CA 0.620 54.664 54.000 0.072 0.000 0.829 85 D CB 1.408 42.238 40.800 0.049 0.000 1.129 85 D HN 0.753 nan 8.370 nan 0.000 0.506 86 G N 2.313 111.133 108.800 0.033 0.000 2.548 86 G HA2 -0.039 3.948 3.960 0.045 0.000 0.208 86 G HA3 -0.039 3.948 3.960 0.045 0.000 0.208 86 G C -0.692 174.211 174.900 0.004 0.000 1.308 86 G CA -0.370 44.711 45.100 -0.030 0.000 0.924 86 G HN 0.622 nan 8.290 nan 0.000 0.540 87 T N 0.618 115.108 114.554 -0.108 0.000 2.807 87 T HA 0.634 5.011 4.350 0.045 0.000 0.279 87 T C -1.297 173.281 174.700 -0.203 0.000 0.993 87 T CA -0.092 61.960 62.100 -0.080 0.000 0.970 87 T CB 1.384 70.179 68.868 -0.122 0.000 0.950 87 T HN 0.523 nan 8.240 nan 0.000 0.441 88 Y N 1.871 122.061 120.300 -0.183 0.000 2.328 88 Y HA 0.467 5.044 4.550 0.044 0.000 0.336 88 Y C 0.785 176.573 175.900 -0.187 0.000 0.960 88 Y CA -1.092 56.894 58.100 -0.190 0.000 1.134 88 Y CB 1.170 39.556 38.460 -0.124 0.000 1.166 88 Y HN 0.346 nan 8.280 nan 0.000 0.464 89 R N 2.671 122.983 120.500 -0.314 0.000 2.357 89 R HA 0.366 4.733 4.340 0.045 0.000 0.296 89 R C -0.838 175.405 176.300 -0.095 0.000 1.052 89 R CA -1.075 54.852 56.100 -0.288 0.000 0.988 89 R CB 1.087 31.014 30.300 -0.621 0.000 1.025 89 R HN 0.542 nan 8.270 nan 0.000 0.469 90 L N 4.152 125.376 121.223 0.001 0.000 2.462 90 L HA 0.091 4.458 4.340 0.045 0.000 0.272 90 L C 0.517 177.328 176.870 -0.099 0.000 1.166 90 L CA 0.830 55.521 54.840 -0.250 0.000 0.880 90 L CB 0.522 42.273 42.059 -0.513 0.000 1.142 90 L HN 0.810 nan 8.230 nan 0.000 0.473 91 I N 2.409 122.977 120.570 -0.004 0.000 4.124 91 I HA 0.206 4.403 4.170 0.045 0.000 0.311 91 I C -0.415 175.795 176.117 0.155 0.000 1.259 91 I CA 0.049 61.445 61.300 0.160 0.000 1.315 91 I CB 0.260 38.397 38.000 0.227 0.000 1.223 91 I HN 0.907 nan 8.210 nan 0.000 0.441 92 Q N 0.569 120.426 119.800 0.095 0.000 2.776 92 Q HA 0.375 4.742 4.340 0.045 0.000 0.289 92 Q C -1.372 174.741 176.000 0.188 0.000 0.912 92 Q CA -0.817 55.089 55.803 0.171 0.000 0.789 92 Q CB 1.248 30.021 28.738 0.059 0.000 1.498 92 Q HN 0.145 nan 8.270 nan 0.000 0.408 93 F N -1.111 118.949 119.950 0.183 0.000 2.599 93 F HA 0.939 5.474 4.527 0.014 0.000 0.311 93 F C -1.003 174.806 175.800 0.015 0.000 1.076 93 F CA -0.555 57.459 58.000 0.023 0.000 0.937 93 F CB 1.925 40.896 39.000 -0.049 0.000 1.282 93 F HN 0.915 nan 8.300 nan 0.000 0.460 94 H N -0.546 118.594 119.070 0.116 0.000 2.918 94 H HA 0.643 5.225 4.556 0.043 0.000 0.303 94 H C -2.285 172.876 175.328 -0.279 0.000 1.380 94 H CA -1.180 54.801 56.048 -0.111 0.000 1.134 94 H CB 1.637 31.336 29.762 -0.105 0.000 1.842 94 H HN 0.657 nan 8.280 nan 0.000 0.533 95 F N -0.386 119.521 119.950 -0.071 0.000 2.640 95 F HA 0.514 5.060 4.527 0.032 0.000 0.324 95 F C 0.075 175.936 175.800 0.100 0.000 1.077 95 F CA -0.673 57.395 58.000 0.114 0.000 0.965 95 F CB 1.839 41.096 39.000 0.428 0.000 1.351 95 F HN 0.414 nan 8.300 nan 0.000 0.487 96 H N 0.052 119.467 119.070 0.575 0.000 2.667 96 H HA 0.351 4.936 4.556 0.048 0.000 0.353 96 H C -1.529 174.118 175.328 0.532 0.000 1.072 96 H CA -0.881 55.381 56.048 0.357 0.000 1.214 96 H CB 2.072 31.992 29.762 0.262 0.000 1.600 96 H HN 0.813 nan 8.280 nan 0.000 0.527 97 W N 1.807 123.344 121.300 0.395 0.000 3.047 97 W HA 0.703 5.396 4.660 0.056 0.000 0.341 97 W C -0.741 175.977 176.519 0.331 0.000 1.225 97 W CA -1.303 56.222 57.345 0.300 0.000 1.150 97 W CB 0.528 30.156 29.460 0.280 0.000 1.470 97 W HN 0.673 nan 8.180 nan 0.000 0.578 98 G N -0.290 108.780 108.800 0.451 0.000 2.705 98 G HA2 0.431 4.418 3.960 0.045 0.000 0.299 98 G HA3 0.431 4.418 3.960 0.045 0.000 0.299 98 G C 0.145 175.271 174.900 0.378 0.000 1.315 98 G CA -0.425 44.907 45.100 0.386 0.000 1.045 98 G HN 0.928 nan 8.290 nan 0.000 0.517 99 S N -1.580 114.300 115.700 0.300 0.000 2.524 99 S HA 0.329 4.826 4.470 0.045 0.000 0.216 99 S C 0.590 175.297 174.600 0.178 0.000 0.987 99 S CA -0.023 58.319 58.200 0.235 0.000 0.909 99 S CB -0.256 63.064 63.200 0.199 0.000 0.781 99 S HN 0.297 nan 8.310 nan 0.000 0.521 100 L N 0.808 122.129 121.223 0.163 0.000 2.393 100 L HA 0.499 4.866 4.340 0.045 0.000 0.260 100 L C -0.140 176.779 176.870 0.082 0.000 1.002 100 L CA -0.910 53.993 54.840 0.106 0.000 0.818 100 L CB 1.682 43.794 42.059 0.089 0.000 1.369 100 L HN -0.182 nan 8.230 nan 0.000 0.412 101 D N 1.326 121.756 120.400 0.050 0.000 2.263 101 D HA -0.088 4.579 4.640 0.045 0.000 0.208 101 D C 1.715 178.014 176.300 -0.002 0.000 0.971 101 D CA 1.278 55.295 54.000 0.028 0.000 0.867 101 D CB 0.101 40.910 40.800 0.013 0.000 0.929 101 D HN 0.802 nan 8.370 nan 0.000 0.492 102 G N -0.201 108.592 108.800 -0.012 0.000 3.026 102 G HA2 0.002 3.989 3.960 0.045 0.000 0.208 102 G HA3 0.002 3.989 3.960 0.045 0.000 0.208 102 G C 0.387 175.228 174.900 -0.099 0.000 1.169 102 G CA -0.065 45.000 45.100 -0.058 0.000 0.788 102 G HN 0.354 nan 8.290 nan 0.000 0.533 103 Q N -3.213 116.533 119.800 -0.090 0.000 2.534 103 Q HA 0.604 4.971 4.340 0.045 0.000 0.290 103 Q C 0.080 175.926 176.000 -0.257 0.000 0.991 103 Q CA -0.507 55.148 55.803 -0.246 0.000 0.783 103 Q CB 1.544 30.202 28.738 -0.133 0.000 1.470 103 Q HN 0.366 nan 8.270 nan 0.000 0.406 104 G N 0.611 108.997 108.800 -0.690 0.000 3.211 104 G HA2 -0.163 3.825 3.960 0.045 0.000 0.202 104 G HA3 -0.163 3.825 3.960 0.045 0.000 0.202 104 G C 0.068 174.798 174.900 -0.283 0.000 1.035 104 G CA 0.093 44.950 45.100 -0.404 0.000 0.846 104 G HN 1.135 nan 8.290 nan 0.000 0.464 105 S N 0.466 116.055 115.700 -0.184 0.000 2.603 105 S HA 0.609 5.106 4.470 0.045 0.000 0.268 105 S C 0.827 175.434 174.600 0.011 0.000 1.317 105 S CA 0.605 58.871 58.200 0.110 0.000 1.012 105 S CB 2.102 65.529 63.200 0.378 0.000 0.926 105 S HN 0.366 nan 8.310 nan 0.000 0.539 106 E N 0.597 120.904 120.200 0.179 0.000 2.079 106 E HA 0.045 4.422 4.350 0.045 0.000 0.191 106 E C -0.074 176.539 176.600 0.021 0.000 0.961 106 E CA 0.455 56.916 56.400 0.101 0.000 0.823 106 E CB -0.184 29.524 29.700 0.013 0.000 0.789 106 E HN 0.767 nan 8.360 nan 0.000 0.459 107 H N 0.612 119.802 119.070 0.200 0.000 2.607 107 H HA 0.146 4.728 4.556 0.044 0.000 0.367 107 H C 0.075 175.559 175.328 0.261 0.000 1.181 107 H CA 0.472 56.639 56.048 0.198 0.000 1.402 107 H CB 0.946 30.864 29.762 0.260 0.000 1.474 107 H HN 0.028 nan 8.280 nan 0.000 0.596 108 T N -1.303 113.372 114.554 0.201 0.000 2.906 108 T HA 0.610 4.987 4.350 0.045 0.000 0.295 108 T C -0.924 173.749 174.700 -0.044 0.000 1.075 108 T CA -1.021 61.091 62.100 0.019 0.000 1.005 108 T CB 1.230 70.061 68.868 -0.062 0.000 1.136 108 T HN 0.273 nan 8.240 nan 0.000 0.498 109 V N 2.284 122.112 119.914 -0.143 0.000 2.376 109 V HA 0.363 4.511 4.120 0.045 0.000 0.287 109 V C -0.473 175.530 176.094 -0.153 0.000 1.015 109 V CA -0.614 61.579 62.300 -0.179 0.000 0.834 109 V CB 0.753 32.511 31.823 -0.108 0.000 1.001 109 V HN 1.118 nan 8.190 nan 0.000 0.428 110 D N 4.770 125.080 120.400 -0.150 0.000 2.708 110 D HA -0.175 4.492 4.640 0.045 0.000 0.236 110 D C 1.065 177.311 176.300 -0.089 0.000 1.146 110 D CA 0.949 54.893 54.000 -0.093 0.000 0.662 110 D CB -0.418 40.351 40.800 -0.052 0.000 1.059 110 D HN 0.821 nan 8.370 nan 0.000 0.428 111 K N -2.630 117.709 120.400 -0.102 0.000 3.547 111 K HA -0.256 4.091 4.320 0.045 0.000 0.309 111 K C 0.564 177.083 176.600 -0.136 0.000 1.324 111 K CA 1.339 57.567 56.287 -0.098 0.000 0.988 111 K CB -1.379 31.078 32.500 -0.071 0.000 1.261 111 K HN 0.583 nan 8.250 nan 0.000 0.444 112 K N 2.436 122.728 120.400 -0.181 0.000 2.379 112 K HA 0.119 4.466 4.320 0.045 0.000 0.284 112 K C -0.391 175.999 176.600 -0.351 0.000 1.044 112 K CA 0.167 56.285 56.287 -0.282 0.000 0.974 112 K CB 0.503 32.787 32.500 -0.361 0.000 0.962 112 K HN -0.011 nan 8.250 nan 0.000 0.474 113 K N 3.410 123.600 120.400 -0.349 0.000 2.159 113 K HA 0.204 4.551 4.320 0.045 0.000 0.266 113 K C -0.918 175.444 176.600 -0.397 0.000 0.975 113 K CA -0.644 55.452 56.287 -0.318 0.000 0.865 113 K CB 0.972 33.288 32.500 -0.307 0.000 1.087 113 K HN 0.393 nan 8.250 nan 0.000 0.446 114 Y N -0.148 120.034 120.300 -0.196 0.000 2.458 114 Y HA 0.205 4.783 4.550 0.046 0.000 0.322 114 Y C 1.363 177.232 175.900 -0.052 0.000 1.259 114 Y CA -0.172 57.865 58.100 -0.104 0.000 1.302 114 Y CB 1.221 39.659 38.460 -0.036 0.000 1.314 114 Y HN 0.745 nan 8.280 nan 0.000 0.509 115 A N 0.890 123.820 122.820 0.183 0.000 2.015 115 A HA 0.339 4.686 4.320 0.045 0.000 0.219 115 A C 0.769 178.460 177.584 0.178 0.000 1.163 115 A CA 1.706 53.814 52.037 0.119 0.000 0.646 115 A CB -0.543 18.510 19.000 0.089 0.000 0.806 115 A HN 0.766 nan 8.150 nan 0.000 0.448 116 A N -1.880 121.092 122.820 0.253 0.000 2.564 116 A HA 0.664 5.011 4.320 0.045 0.000 0.291 116 A C -1.057 176.753 177.584 0.376 0.000 1.102 116 A CA -0.200 52.040 52.037 0.339 0.000 0.660 116 A CB 0.682 19.881 19.000 0.332 0.000 1.283 116 A HN 0.220 nan 8.150 nan 0.000 0.430 117 E N -0.123 120.317 120.200 0.399 0.000 2.304 117 E HA 0.505 4.882 4.350 0.045 0.000 0.277 117 E C -2.033 174.652 176.600 0.142 0.000 0.898 117 E CA -0.636 55.919 56.400 0.258 0.000 0.764 117 E CB 1.803 31.633 29.700 0.216 0.000 1.216 117 E HN 0.800 nan 8.360 nan 0.000 0.419 118 L N 4.441 125.682 121.223 0.029 0.000 2.307 118 L HA 0.449 4.816 4.340 0.045 0.000 0.282 118 L C -1.496 175.291 176.870 -0.139 0.000 1.051 118 L CA -0.074 54.595 54.840 -0.285 0.000 0.804 118 L CB 1.043 42.912 42.059 -0.316 0.000 1.197 118 L HN 0.627 nan 8.230 nan 0.000 0.431 119 H N 5.466 124.359 119.070 -0.296 0.000 2.646 119 H HA 0.474 5.057 4.556 0.045 0.000 0.328 119 H C -1.081 174.131 175.328 -0.192 0.000 0.998 119 H CA -0.836 55.114 56.048 -0.164 0.000 1.225 119 H CB 1.474 31.169 29.762 -0.111 0.000 1.457 119 H HN 0.505 nan 8.280 nan 0.000 0.505 120 L N 4.650 125.912 121.223 0.065 0.000 2.262 120 L HA 0.271 4.638 4.340 0.045 0.000 0.288 120 L C -0.428 176.410 176.870 -0.054 0.000 1.035 120 L CA -0.734 54.118 54.840 0.021 0.000 0.820 120 L CB 1.173 43.288 42.059 0.094 0.000 1.204 120 L HN 0.360 nan 8.230 nan 0.000 0.424 121 V N 2.761 122.616 119.914 -0.099 0.000 2.465 121 V HA 0.348 4.495 4.120 0.045 0.000 0.279 121 V C -0.447 175.534 176.094 -0.189 0.000 1.045 121 V CA -0.603 61.680 62.300 -0.028 0.000 0.938 121 V CB 0.829 32.739 31.823 0.144 0.000 0.986 121 V HN 0.631 nan 8.190 nan 0.000 0.467 122 H N 3.255 122.420 119.070 0.159 0.000 2.768 122 H HA 0.652 5.236 4.556 0.046 0.000 0.371 122 H C -0.784 174.788 175.328 0.407 0.000 1.151 122 H CA -0.700 55.472 56.048 0.206 0.000 1.165 122 H CB 1.598 31.429 29.762 0.115 0.000 1.722 122 H HN 0.791 nan 8.280 nan 0.000 0.543 123 W N 1.048 122.583 121.300 0.393 0.000 2.761 123 W HA 0.437 5.122 4.660 0.042 0.000 0.340 123 W C -0.705 175.844 176.519 0.050 0.000 1.072 123 W CA -0.928 56.596 57.345 0.298 0.000 1.215 123 W CB 0.936 30.581 29.460 0.309 0.000 1.420 123 W HN 0.449 nan 8.180 nan 0.000 0.519 124 N N 2.452 121.130 118.700 -0.036 0.000 2.427 124 N HA -0.059 4.709 4.740 0.045 0.000 0.269 124 N C 1.536 176.925 175.510 -0.202 0.000 1.235 124 N CA 0.881 53.556 53.050 -0.624 0.000 0.934 124 N CB 1.186 39.360 38.487 -0.522 0.000 1.121 124 N HN 0.534 nan 8.380 nan 0.000 0.480 125 T N 1.243 115.532 114.554 -0.442 0.000 2.929 125 T HA -0.216 4.161 4.350 0.045 0.000 0.271 125 T C 1.548 176.184 174.700 -0.106 0.000 1.085 125 T CA 1.262 63.191 62.100 -0.285 0.000 1.125 125 T CB -0.134 68.529 68.868 -0.342 0.000 0.874 125 T HN 0.709 nan 8.240 nan 0.000 0.494 126 K N -0.000 120.216 120.400 -0.306 0.000 2.442 126 K HA -0.115 4.232 4.320 0.045 0.000 0.198 126 K C 0.879 177.275 176.600 -0.339 0.000 1.044 126 K CA 0.994 57.056 56.287 -0.376 0.000 0.948 126 K CB -0.453 31.695 32.500 -0.585 0.000 0.762 126 K HN 0.419 nan 8.250 nan 0.000 0.472 127 Y N 0.419 120.772 120.300 0.089 0.000 2.468 127 Y HA 0.267 4.843 4.550 0.044 0.000 0.268 127 Y C 1.799 177.763 175.900 0.106 0.000 1.177 127 Y CA -0.163 57.986 58.100 0.083 0.000 1.265 127 Y CB 0.572 39.063 38.460 0.053 0.000 1.103 127 Y HN 0.371 nan 8.280 nan 0.000 0.522 128 G N 0.803 109.785 108.800 0.303 0.000 2.990 128 G HA2 -0.365 3.622 3.960 0.045 0.000 0.225 128 G HA3 -0.365 3.622 3.960 0.045 0.000 0.225 128 G C -0.027 174.964 174.900 0.153 0.000 1.304 128 G CA 0.765 46.005 45.100 0.234 0.000 0.816 128 G HN 0.514 nan 8.290 nan 0.000 0.528 129 D N -1.945 118.371 120.400 -0.140 0.000 2.596 129 D HA 0.583 5.250 4.640 0.045 0.000 0.262 129 D C 0.580 176.372 176.300 -0.847 0.000 1.210 129 D CA -0.290 53.320 54.000 -0.651 0.000 0.873 129 D CB 0.111 40.738 40.800 -0.289 0.000 1.408 129 D HN 0.282 nan 8.370 nan 0.000 0.441 130 F N 1.039 120.231 119.950 -1.262 0.000 2.095 130 F HA 0.032 4.589 4.527 0.050 0.000 0.298 130 F C 2.183 177.758 175.800 -0.374 0.000 1.104 130 F CA 2.503 59.984 58.000 -0.866 0.000 1.232 130 F CB -0.516 38.061 39.000 -0.705 0.000 0.987 130 F HN 0.531 nan 8.300 nan 0.000 0.475 131 G N 0.391 109.028 108.800 -0.271 0.000 2.442 131 G HA2 -0.250 3.737 3.960 0.045 0.000 0.219 131 G HA3 -0.250 3.737 3.960 0.045 0.000 0.219 131 G C 1.759 176.491 174.900 -0.280 0.000 1.141 131 G CA 0.823 45.777 45.100 -0.242 0.000 0.763 131 G HN 0.220 nan 8.290 nan 0.000 0.554 132 K N 0.805 121.061 120.400 -0.240 0.000 2.116 132 K HA 0.179 4.526 4.320 0.045 0.000 0.203 132 K C 2.870 179.289 176.600 -0.301 0.000 1.052 132 K CA 0.987 57.153 56.287 -0.202 0.000 0.952 132 K CB -0.703 31.744 32.500 -0.089 0.000 0.729 132 K HN 0.254 nan 8.250 nan 0.000 0.446 133 A N 1.687 124.341 122.820 -0.277 0.000 1.933 133 A HA -0.134 4.213 4.320 0.045 0.000 0.218 133 A C 2.270 179.644 177.584 -0.350 0.000 1.175 133 A CA 1.951 53.840 52.037 -0.246 0.000 0.628 133 A CB -0.852 18.176 19.000 0.048 0.000 0.814 133 A HN 0.162 nan 8.150 nan 0.000 0.444 134 V N -2.573 117.058 119.914 -0.472 0.000 3.241 134 V HA -0.152 3.995 4.120 0.045 0.000 0.269 134 V C 1.427 177.361 176.094 -0.266 0.000 1.151 134 V CA 1.889 63.953 62.300 -0.394 0.000 1.158 134 V CB -1.050 30.473 31.823 -0.500 0.000 0.764 134 V HN 0.640 nan 8.190 nan 0.000 0.508 135 Q N 0.156 119.786 119.800 -0.284 0.000 2.246 135 Q HA 0.250 4.617 4.340 0.045 0.000 0.202 135 Q C -0.150 175.701 176.000 -0.248 0.000 0.883 135 Q CA -0.012 55.658 55.803 -0.221 0.000 0.952 135 Q CB 0.366 28.985 28.738 -0.199 0.000 1.078 135 Q HN 0.660 nan 8.270 nan 0.000 0.493 136 Q N 0.326 119.939 119.800 -0.312 0.000 2.377 136 Q HA 0.223 4.590 4.340 0.045 0.000 0.271 136 Q C -1.965 173.957 176.000 -0.129 0.000 1.077 136 Q CA -2.223 53.395 55.803 -0.308 0.000 0.820 136 Q CB 1.431 29.739 28.738 -0.716 0.000 1.347 136 Q HN -0.095 nan 8.270 nan 0.000 0.444 137 P HA -0.148 nan 4.420 nan 0.000 0.220 137 P C 0.081 177.412 177.300 0.051 0.000 1.148 137 P CA 1.391 64.496 63.100 0.009 0.000 0.803 137 P CB 0.387 32.102 31.700 0.026 0.000 0.782 138 D N -1.452 119.012 120.400 0.107 0.000 2.788 138 D HA 0.160 4.827 4.640 0.045 0.000 0.289 138 D C 1.475 177.965 176.300 0.316 0.000 1.340 138 D CA -0.573 53.548 54.000 0.202 0.000 0.831 138 D CB -0.808 40.127 40.800 0.225 0.000 1.103 138 D HN 0.008 nan 8.370 nan 0.000 0.476 139 G N 0.193 109.104 108.800 0.185 0.000 2.408 139 G HA2 0.145 4.132 3.960 0.045 0.000 0.215 139 G HA3 0.145 4.132 3.960 0.045 0.000 0.215 139 G C 0.638 175.726 174.900 0.313 0.000 1.156 139 G CA 0.309 45.528 45.100 0.199 0.000 0.793 139 G HN 0.299 nan 8.290 nan 0.000 0.535 140 L N -0.408 120.971 121.223 0.260 0.000 2.333 140 L HA 0.763 5.130 4.340 0.045 0.000 0.263 140 L C -0.658 176.269 176.870 0.095 0.000 1.014 140 L CA -1.195 53.813 54.840 0.281 0.000 0.820 140 L CB 2.489 44.619 42.059 0.119 0.000 1.352 140 L HN 0.021 nan 8.230 nan 0.000 0.421 141 A N 1.684 124.494 122.820 -0.017 0.000 2.357 141 A HA 0.742 5.089 4.320 0.045 0.000 0.295 141 A C -1.133 176.311 177.584 -0.234 0.000 1.121 141 A CA -0.436 51.368 52.037 -0.387 0.000 0.742 141 A CB 1.499 19.973 19.000 -0.877 0.000 1.181 141 A HN 0.336 nan 8.150 nan 0.000 0.454 142 V N 3.285 122.905 119.914 -0.490 0.000 2.417 142 V HA 0.402 4.550 4.120 0.045 0.000 0.291 142 V C -0.505 175.406 176.094 -0.306 0.000 1.024 142 V CA -0.570 61.455 62.300 -0.459 0.000 0.861 142 V CB 1.430 32.589 31.823 -1.106 0.000 0.985 142 V HN 0.811 nan 8.190 nan 0.000 0.436 143 L N 5.081 126.279 121.223 -0.041 0.000 2.260 143 L HA 0.780 5.147 4.340 0.045 0.000 0.289 143 L C 0.570 177.500 176.870 0.101 0.000 1.057 143 L CA 0.377 55.219 54.840 0.002 0.000 0.811 143 L CB 0.758 42.848 42.059 0.052 0.000 1.184 143 L HN 0.719 nan 8.230 nan 0.000 0.429 144 G N 5.713 114.598 108.800 0.141 0.000 2.372 144 G HA2 0.630 4.617 3.960 0.045 0.000 0.323 144 G HA3 0.630 4.617 3.960 0.045 0.000 0.323 144 G C -1.176 173.679 174.900 -0.076 0.000 1.152 144 G CA -0.340 44.878 45.100 0.197 0.000 0.906 144 G HN 0.473 nan 8.290 nan 0.000 0.460 145 I N 1.812 122.320 120.570 -0.103 0.000 2.478 145 I HA 0.367 4.564 4.170 0.045 0.000 0.287 145 I C -0.685 175.330 176.117 -0.170 0.000 1.042 145 I CA -0.617 60.584 61.300 -0.164 0.000 1.067 145 I CB 1.674 39.649 38.000 -0.042 0.000 1.233 145 I HN 0.276 nan 8.210 nan 0.000 0.431 146 F N 5.876 125.789 119.950 -0.062 0.000 2.418 146 F HA 0.469 5.023 4.527 0.045 0.000 0.341 146 F C 0.012 175.731 175.800 -0.134 0.000 1.120 146 F CA -0.322 57.553 58.000 -0.208 0.000 1.232 146 F CB 0.486 39.001 39.000 -0.809 0.000 1.175 146 F HN 0.126 nan 8.300 nan 0.000 0.569 147 L N 2.998 124.337 121.223 0.193 0.000 2.362 147 L HA 0.458 4.825 4.340 0.045 0.000 0.275 147 L C -0.469 176.521 176.870 0.199 0.000 0.998 147 L CA -0.722 54.211 54.840 0.156 0.000 0.820 147 L CB 1.854 44.001 42.059 0.147 0.000 1.270 147 L HN 0.595 nan 8.230 nan 0.000 0.415 148 K N 1.862 122.361 120.400 0.166 0.000 2.328 148 K HA 0.789 5.136 4.320 0.045 0.000 0.246 148 K C -1.195 175.454 176.600 0.081 0.000 0.955 148 K CA -0.925 55.476 56.287 0.189 0.000 0.817 148 K CB 2.087 34.729 32.500 0.237 0.000 1.208 148 K HN 0.156 nan 8.250 nan 0.000 0.432 149 V N 2.169 122.115 119.914 0.052 0.000 2.455 149 V HA 0.416 4.563 4.120 0.045 0.000 0.273 149 V C 0.555 176.659 176.094 0.016 0.000 1.045 149 V CA 0.732 63.039 62.300 0.012 0.000 0.976 149 V CB 0.214 32.036 31.823 -0.001 0.000 0.993 149 V HN 1.094 nan 8.190 nan 0.000 0.475 150 G N 3.833 112.637 108.800 0.007 0.000 3.349 150 G HA2 0.318 4.305 3.960 0.045 0.000 0.155 150 G HA3 0.318 4.305 3.960 0.045 0.000 0.155 150 G C -0.093 174.809 174.900 0.003 0.000 1.219 150 G CA 0.330 45.436 45.100 0.010 0.000 1.356 150 G HN 0.786 nan 8.290 nan 0.000 0.687 151 S N 0.456 116.160 115.700 0.008 0.000 2.601 151 S HA 0.700 5.197 4.470 0.045 0.000 0.271 151 S C 0.516 175.119 174.600 0.004 0.000 1.305 151 S CA 0.415 58.618 58.200 0.006 0.000 1.022 151 S CB 1.404 64.610 63.200 0.010 0.000 0.940 151 S HN 1.693 nan 8.310 nan 0.000 0.525 152 A N 1.225 124.047 122.820 0.003 0.000 2.466 152 A HA 0.446 4.794 4.320 0.045 0.000 0.238 152 A C 0.273 177.868 177.584 0.019 0.000 1.074 152 A CA -0.315 51.725 52.037 0.005 0.000 0.774 152 A CB -0.116 18.889 19.000 0.008 0.000 1.015 152 A HN 0.784 nan 8.150 nan 0.000 0.498 153 K N 2.604 123.021 120.400 0.028 0.000 2.347 153 K HA 0.452 4.799 4.320 0.045 0.000 0.262 153 K C -2.299 174.346 176.600 0.075 0.000 1.052 153 K CA -2.219 54.100 56.287 0.053 0.000 0.946 153 K CB 1.063 33.604 32.500 0.068 0.000 1.220 153 K HN 0.279 nan 8.250 nan 0.000 0.450 154 P HA -0.173 nan 4.420 nan 0.000 0.216 154 P C 0.893 178.263 177.300 0.115 0.000 1.157 154 P CA 1.438 64.582 63.100 0.074 0.000 0.880 154 P CB 0.242 31.972 31.700 0.051 0.000 0.791 155 G N -1.091 107.782 108.800 0.123 0.000 2.559 155 G HA2 -0.180 3.807 3.960 0.045 0.000 0.216 155 G HA3 -0.180 3.807 3.960 0.045 0.000 0.216 155 G C 1.268 176.379 174.900 0.351 0.000 1.126 155 G CA 0.218 45.423 45.100 0.176 0.000 0.778 155 G HN 0.248 nan 8.290 nan 0.000 0.543 156 L N -0.557 120.838 121.223 0.285 0.000 2.513 156 L HA 0.346 4.713 4.340 0.045 0.000 0.222 156 L C 2.400 179.427 176.870 0.262 0.000 1.096 156 L CA 0.850 55.885 54.840 0.324 0.000 0.857 156 L CB 0.155 42.349 42.059 0.224 0.000 1.026 156 L HN 0.150 nan 8.230 nan 0.000 0.469 157 Q N 0.503 120.425 119.800 0.203 0.000 2.181 157 Q HA -0.262 4.105 4.340 0.045 0.000 0.205 157 Q C 2.202 178.309 176.000 0.178 0.000 0.980 157 Q CA 1.944 57.836 55.803 0.149 0.000 0.862 157 Q CB -0.225 28.577 28.738 0.107 0.000 0.905 157 Q HN 0.530 nan 8.270 nan 0.000 0.429 158 K N -1.046 119.522 120.400 0.278 0.000 2.097 158 K HA -0.110 4.238 4.320 0.045 0.000 0.206 158 K C 1.695 178.504 176.600 0.348 0.000 1.049 158 K CA 1.360 57.839 56.287 0.319 0.000 0.933 158 K CB 0.051 32.820 32.500 0.448 0.000 0.717 158 K HN 0.143 nan 8.250 nan 0.000 0.442 159 V N 0.482 120.564 119.914 0.279 0.000 2.323 159 V HA -0.191 3.956 4.120 0.045 0.000 0.244 159 V C 2.260 178.265 176.094 -0.149 0.000 1.041 159 V CA 1.324 63.622 62.300 -0.003 0.000 1.025 159 V CB -0.037 31.815 31.823 0.049 0.000 0.656 159 V HN 0.137 nan 8.190 nan 0.000 0.451 160 V N 0.288 120.191 119.914 -0.018 0.000 2.407 160 V HA -0.259 3.888 4.120 0.045 0.000 0.248 160 V C 2.227 178.272 176.094 -0.081 0.000 1.055 160 V CA 2.089 64.356 62.300 -0.054 0.000 1.049 160 V CB -0.709 31.140 31.823 0.043 0.000 0.662 160 V HN 0.579 nan 8.190 nan 0.000 0.455 161 D N -0.490 119.902 120.400 -0.013 0.000 2.219 161 D HA -0.104 4.563 4.640 0.045 0.000 0.205 161 D C 1.915 178.190 176.300 -0.041 0.000 0.970 161 D CA 1.191 55.187 54.000 -0.007 0.000 0.851 161 D CB 0.171 40.998 40.800 0.045 0.000 0.943 161 D HN 0.405 nan 8.370 nan 0.000 0.488 162 V N 0.741 120.608 119.914 -0.078 0.000 3.650 162 V HA 0.032 4.179 4.120 0.045 0.000 0.271 162 V C 2.051 177.998 176.094 -0.245 0.000 1.281 162 V CA 0.207 62.435 62.300 -0.120 0.000 1.120 162 V CB -0.116 31.663 31.823 -0.074 0.000 0.856 162 V HN 0.110 nan 8.190 nan 0.000 0.443 163 L N -0.272 120.752 121.223 -0.331 0.000 2.187 163 L HA -0.153 4.214 4.340 0.045 0.000 0.213 163 L C 2.132 178.851 176.870 -0.251 0.000 1.100 163 L CA 1.636 56.231 54.840 -0.407 0.000 0.765 163 L CB -0.688 41.078 42.059 -0.490 0.000 0.904 163 L HN 0.363 nan 8.230 nan 0.000 0.437 164 D N -0.272 120.026 120.400 -0.170 0.000 2.264 164 D HA -0.122 4.545 4.640 0.045 0.000 0.208 164 D C 2.230 178.470 176.300 -0.101 0.000 0.966 164 D CA 1.608 55.540 54.000 -0.114 0.000 0.864 164 D CB 0.109 40.862 40.800 -0.079 0.000 0.933 164 D HN 0.409 nan 8.370 nan 0.000 0.499 165 S N 0.320 115.952 115.700 -0.114 0.000 2.558 165 S HA 0.007 4.504 4.470 0.045 0.000 0.217 165 S C 1.427 175.966 174.600 -0.103 0.000 0.975 165 S CA -0.269 57.876 58.200 -0.091 0.000 0.912 165 S CB -0.386 62.767 63.200 -0.077 0.000 0.776 165 S HN 0.419 nan 8.310 nan 0.000 0.526 166 I N -2.285 118.201 120.570 -0.139 0.000 3.083 166 I HA 0.502 4.699 4.170 0.045 0.000 0.336 166 I C 0.945 176.994 176.117 -0.114 0.000 1.497 166 I CA -0.764 60.459 61.300 -0.127 0.000 0.936 166 I CB 0.484 38.383 38.000 -0.168 0.000 1.671 166 I HN -0.051 nan 8.210 nan 0.000 0.535 167 K N 1.818 122.163 120.400 -0.093 0.000 2.063 167 K HA -0.069 4.278 4.320 0.045 0.000 0.208 167 K C 0.817 177.392 176.600 -0.042 0.000 1.048 167 K CA 1.997 58.241 56.287 -0.072 0.000 0.928 167 K CB 0.070 32.536 32.500 -0.056 0.000 0.713 167 K HN 0.711 nan 8.250 nan 0.000 0.442 168 T N -1.497 113.037 114.554 -0.033 0.000 2.950 168 T HA 0.237 4.614 4.350 0.045 0.000 0.288 168 T C -0.592 174.098 174.700 -0.016 0.000 1.035 168 T CA -1.106 60.984 62.100 -0.016 0.000 1.028 168 T CB 1.811 70.671 68.868 -0.014 0.000 1.109 168 T HN 0.101 nan 8.240 nan 0.000 0.514 169 K N 0.189 120.583 120.400 -0.009 0.000 2.511 169 K HA 0.300 4.647 4.320 0.045 0.000 0.280 169 K C 1.399 177.981 176.600 -0.029 0.000 1.008 169 K CA 1.292 57.566 56.287 -0.022 0.000 1.050 169 K CB -0.675 31.800 32.500 -0.041 0.000 0.889 169 K HN 1.105 nan 8.250 nan 0.000 0.484 170 G N 3.084 111.866 108.800 -0.029 0.000 2.258 170 G HA2 -0.199 3.788 3.960 0.045 0.000 0.233 170 G HA3 -0.199 3.788 3.960 0.045 0.000 0.233 170 G C -0.312 174.570 174.900 -0.030 0.000 1.006 170 G CA -0.218 44.865 45.100 -0.029 0.000 0.620 170 G HN 0.545 nan 8.290 nan 0.000 0.511 171 K N 1.586 121.966 120.400 -0.033 0.000 2.326 171 K HA 0.582 4.929 4.320 0.045 0.000 0.275 171 K C 0.495 177.065 176.600 -0.050 0.000 1.018 171 K CA 0.697 56.959 56.287 -0.041 0.000 0.962 171 K CB 1.404 33.875 32.500 -0.048 0.000 0.953 171 K HN 0.891 nan 8.250 nan 0.000 0.475 172 S N -0.234 115.434 115.700 -0.052 0.000 2.588 172 S HA 0.856 5.354 4.470 0.045 0.000 0.275 172 S C -1.234 173.331 174.600 -0.059 0.000 1.130 172 S CA -0.939 57.224 58.200 -0.062 0.000 0.855 172 S CB 2.194 65.365 63.200 -0.048 0.000 1.116 172 S HN 0.613 nan 8.310 nan 0.000 0.472 173 A N 1.106 123.887 122.820 -0.065 0.000 2.539 173 A HA 0.713 5.060 4.320 0.045 0.000 0.296 173 A C -1.265 176.322 177.584 0.006 0.000 1.073 173 A CA -0.856 51.161 52.037 -0.034 0.000 0.700 173 A CB 0.951 19.924 19.000 -0.045 0.000 1.296 173 A HN 0.821 nan 8.150 nan 0.000 0.405 174 D N 0.246 120.663 120.400 0.029 0.000 2.443 174 D HA 0.303 4.970 4.640 0.045 0.000 0.239 174 D C -1.175 175.216 176.300 0.152 0.000 1.136 174 D CA 1.250 55.280 54.000 0.050 0.000 0.879 174 D CB 0.738 41.551 40.800 0.022 0.000 1.195 174 D HN 0.336 nan 8.370 nan 0.000 0.443 175 F N 1.459 121.353 119.950 -0.093 0.000 2.824 175 F HA 0.058 4.716 4.527 0.218 0.000 0.368 175 F C -0.130 175.622 175.800 -0.080 0.000 1.398 175 F CA -0.501 57.440 58.000 -0.098 0.000 1.142 175 F CB 0.376 39.276 39.000 -0.167 0.000 1.997 175 F HN 0.082 nan 8.300 nan 0.000 0.598 176 T N -1.762 112.704 114.554 -0.147 0.000 2.902 176 T HA 0.353 4.730 4.350 0.045 0.000 0.280 176 T C 0.413 175.014 174.700 -0.164 0.000 0.992 176 T CA -0.314 61.710 62.100 -0.127 0.000 1.015 176 T CB 1.181 70.009 68.868 -0.066 0.000 1.044 176 T HN 0.420 nan 8.240 nan 0.000 0.520 177 N N -1.216 117.434 118.700 -0.083 0.000 2.735 177 N HA -0.179 4.588 4.740 0.045 0.000 0.248 177 N C -1.092 174.386 175.510 -0.053 0.000 1.083 177 N CA 0.492 53.509 53.050 -0.056 0.000 0.703 177 N CB -1.788 36.663 38.487 -0.060 0.000 1.005 177 N HN 0.641 nan 8.380 nan 0.000 0.550 178 F N 1.278 121.122 119.950 -0.176 0.000 2.408 178 F HA 0.396 4.837 4.527 -0.143 0.000 0.344 178 F C 0.042 175.916 175.800 0.124 0.000 1.112 178 F CA -1.223 56.718 58.000 -0.099 0.000 1.096 178 F CB 0.945 39.858 39.000 -0.145 0.000 1.129 178 F HN -0.041 nan 8.300 nan 0.000 0.486 179 D N 8.437 128.383 120.400 -0.756 0.000 2.412 179 D HA 0.256 4.923 4.640 0.045 0.000 0.224 179 D C -1.732 174.229 176.300 -0.565 0.000 1.093 179 D CA -2.323 51.419 54.000 -0.430 0.000 0.850 179 D CB 1.757 42.399 40.800 -0.263 0.000 1.046 179 D HN 0.317 nan 8.370 nan 0.000 0.507 180 P HA -0.091 nan 4.420 nan 0.000 0.225 180 P C 1.061 178.416 177.300 0.092 0.000 1.148 180 P CA 0.410 63.552 63.100 0.069 0.000 0.779 180 P CB 0.467 32.159 31.700 -0.014 0.000 0.780 181 R N -0.155 120.410 120.500 0.108 0.000 2.193 181 R HA -0.026 4.341 4.340 0.045 0.000 0.229 181 R C 2.441 178.759 176.300 0.031 0.000 1.110 181 R CA 1.258 57.426 56.100 0.113 0.000 0.988 181 R CB -0.974 29.369 30.300 0.073 0.000 0.871 181 R HN 0.248 nan 8.270 nan 0.000 0.458 182 G N 0.167 108.951 108.800 -0.027 0.000 2.848 182 G HA2 -0.082 3.905 3.960 0.045 0.000 0.208 182 G HA3 -0.082 3.905 3.960 0.045 0.000 0.208 182 G C 1.105 176.043 174.900 0.063 0.000 1.152 182 G CA 0.092 45.189 45.100 -0.005 0.000 0.789 182 G HN 0.180 nan 8.290 nan 0.000 0.531 183 L N -0.029 121.239 121.223 0.076 0.000 2.693 183 L HA 0.391 4.758 4.340 0.045 0.000 0.235 183 L C 0.430 177.334 176.870 0.056 0.000 1.127 183 L CA -0.201 54.694 54.840 0.092 0.000 0.914 183 L CB 0.157 42.252 42.059 0.060 0.000 1.193 183 L HN 0.044 nan 8.230 nan 0.000 0.502 184 L N 1.678 122.926 121.223 0.041 0.000 2.350 184 L HA 0.366 4.733 4.340 0.045 0.000 0.275 184 L C -1.815 175.058 176.870 0.005 0.000 1.099 184 L CA -1.793 53.056 54.840 0.014 0.000 0.808 184 L CB 0.502 42.557 42.059 -0.006 0.000 1.149 184 L HN -0.137 nan 8.230 nan 0.000 0.442 185 P HA 0.144 nan 4.420 nan 0.000 0.279 185 P C -0.025 177.259 177.300 -0.027 0.000 1.282 185 P CA -0.430 62.663 63.100 -0.012 0.000 0.788 185 P CB 1.038 32.727 31.700 -0.019 0.000 1.139 186 E N -0.618 119.564 120.200 -0.030 0.000 2.047 186 E HA -0.062 4.315 4.350 0.045 0.000 0.191 186 E C 0.914 177.482 176.600 -0.053 0.000 0.987 186 E CA 1.016 57.393 56.400 -0.038 0.000 0.799 186 E CB -0.213 29.465 29.700 -0.035 0.000 0.752 186 E HN 0.335 nan 8.360 nan 0.000 0.449 187 S N -0.109 115.549 115.700 -0.070 0.000 2.554 187 S HA 0.228 4.725 4.470 0.045 0.000 0.278 187 S C 0.439 174.985 174.600 -0.089 0.000 1.242 187 S CA -0.536 57.607 58.200 -0.094 0.000 1.051 187 S CB 0.673 63.787 63.200 -0.143 0.000 0.986 187 S HN 0.152 nan 8.310 nan 0.000 0.502 188 L N 2.695 123.875 121.223 -0.072 0.000 2.818 188 L HA 0.305 4.672 4.340 0.045 0.000 0.243 188 L C -0.121 176.769 176.870 0.035 0.000 1.185 188 L CA -0.284 54.542 54.840 -0.024 0.000 0.988 188 L CB -0.018 42.034 42.059 -0.012 0.000 1.292 188 L HN 0.544 nan 8.230 nan 0.000 0.519 189 D N 1.226 121.552 120.400 -0.124 0.000 2.443 189 D HA 0.197 4.864 4.640 0.045 0.000 0.239 189 D C -0.422 175.767 176.300 -0.185 0.000 1.136 189 D CA 0.793 54.642 54.000 -0.252 0.000 0.879 189 D CB 0.711 41.103 40.800 -0.681 0.000 1.195 189 D HN 0.119 nan 8.370 nan 0.000 0.443 190 Y N -1.461 118.768 120.300 -0.118 0.000 2.705 190 Y HA 0.629 5.207 4.550 0.046 0.000 0.332 190 Y C -1.500 174.382 175.900 -0.030 0.000 1.221 190 Y CA -1.443 56.589 58.100 -0.112 0.000 1.059 190 Y CB 1.081 39.529 38.460 -0.020 0.000 1.298 190 Y HN 0.231 nan 8.280 nan 0.000 0.459 191 W N 0.618 122.200 121.300 0.471 0.000 2.706 191 W HA 0.642 5.328 4.660 0.044 0.000 0.346 191 W C -0.839 175.943 176.519 0.437 0.000 1.071 191 W CA -0.760 56.791 57.345 0.344 0.000 1.206 191 W CB 2.319 31.942 29.460 0.272 0.000 1.413 191 W HN 0.723 nan 8.180 nan 0.000 0.542 192 T N 2.340 117.257 114.554 0.605 0.000 2.956 192 T HA 0.658 5.035 4.350 0.045 0.000 0.312 192 T C -1.732 173.236 174.700 0.447 0.000 1.151 192 T CA -0.215 62.161 62.100 0.459 0.000 1.024 192 T CB 1.355 70.435 68.868 0.353 0.000 1.140 192 T HN 0.334 nan 8.240 nan 0.000 0.473 193 Y N 1.847 122.289 120.300 0.236 0.000 2.624 193 Y HA 0.782 5.359 4.550 0.045 0.000 0.334 193 Y C -3.286 172.749 175.900 0.225 0.000 1.155 193 Y CA -2.525 55.692 58.100 0.195 0.000 1.046 193 Y CB 0.688 39.251 38.460 0.170 0.000 1.316 193 Y HN 0.405 nan 8.280 nan 0.000 0.457 194 P HA 0.503 nan 4.420 nan 0.000 0.293 194 P C -0.510 176.859 177.300 0.116 0.000 1.300 194 P CA 0.363 63.492 63.100 0.047 0.000 0.792 194 P CB 1.944 33.709 31.700 0.109 0.000 0.925 195 G N 1.870 110.733 108.800 0.104 0.000 3.107 195 G HA2 0.662 4.649 3.960 0.045 0.000 0.233 195 G HA3 0.662 4.649 3.960 0.045 0.000 0.233 195 G C -0.878 174.196 174.900 0.290 0.000 1.168 195 G CA -0.374 44.907 45.100 0.301 0.000 0.801 195 G HN 0.644 nan 8.290 nan 0.000 0.605 196 S N -1.548 114.399 115.700 0.411 0.000 2.732 196 S HA 0.721 5.218 4.470 0.045 0.000 0.293 196 S C -0.577 174.259 174.600 0.393 0.000 1.159 196 S CA -0.778 57.594 58.200 0.287 0.000 0.847 196 S CB 0.934 64.245 63.200 0.184 0.000 1.169 196 S HN 0.607 nan 8.310 nan 0.000 0.501 197 L N 1.439 122.789 121.223 0.212 0.000 2.439 197 L HA 0.312 4.679 4.340 0.045 0.000 0.269 197 L C 1.660 178.659 176.870 0.215 0.000 1.179 197 L CA -0.065 54.905 54.840 0.216 0.000 0.828 197 L CB 0.658 42.751 42.059 0.057 0.000 1.106 197 L HN 1.080 nan 8.230 nan 0.000 0.467 198 T N -3.491 111.233 114.554 0.283 0.000 3.144 198 T HA 0.087 4.464 4.350 0.045 0.000 0.249 198 T C 0.490 175.289 174.700 0.164 0.000 1.089 198 T CA 0.083 62.326 62.100 0.237 0.000 0.989 198 T CB -0.357 68.661 68.868 0.251 0.000 0.992 198 T HN 0.747 nan 8.240 nan 0.000 0.540 199 T N -1.297 113.186 114.554 -0.119 0.000 2.906 199 T HA 0.632 5.009 4.350 0.045 0.000 0.295 199 T C -3.416 170.636 174.700 -1.081 0.000 1.075 199 T CA -2.408 59.249 62.100 -0.737 0.000 1.005 199 T CB 1.732 70.262 68.868 -0.563 0.000 1.136 199 T HN -0.250 nan 8.240 nan 0.000 0.498 200 P HA 0.119 nan 4.420 nan 0.000 0.265 200 P C -1.563 175.035 177.300 -1.169 0.000 1.187 200 P CA -1.020 60.934 63.100 -1.911 0.000 0.766 200 P CB 0.137 30.139 31.700 -2.830 0.000 0.820 201 P HA 0.023 nan 4.420 nan 0.000 0.247 201 P C 0.179 177.205 177.300 -0.457 0.000 1.225 201 P CA 0.374 63.009 63.100 -0.775 0.000 0.768 201 P CB -0.086 31.465 31.700 -0.247 0.000 1.020 202 L N -2.610 118.359 121.223 -0.422 0.000 3.839 202 L HA -0.205 4.162 4.340 0.045 0.000 0.416 202 L C 0.440 177.276 176.870 -0.057 0.000 1.195 202 L CA 0.046 54.776 54.840 -0.183 0.000 0.946 202 L CB -2.306 39.676 42.059 -0.129 0.000 1.891 202 L HN 0.090 nan 8.230 nan 0.000 0.963 203 L N 0.793 121.976 121.223 -0.067 0.000 2.525 203 L HA -0.007 4.360 4.340 0.045 0.000 0.278 203 L C 1.239 178.115 176.870 0.009 0.000 1.218 203 L CA 0.485 55.306 54.840 -0.031 0.000 0.878 203 L CB 0.127 42.147 42.059 -0.065 0.000 1.127 203 L HN 0.177 nan 8.230 nan 0.000 0.492 204 E N 2.742 122.955 120.200 0.020 0.000 2.028 204 E HA 0.093 4.470 4.350 0.045 0.000 0.275 204 E C 0.157 176.770 176.600 0.021 0.000 1.171 204 E CA -0.240 56.189 56.400 0.048 0.000 1.186 204 E CB 0.104 29.839 29.700 0.058 0.000 1.256 204 E HN 0.728 nan 8.360 nan 0.000 0.474 205 C N -1.121 118.182 119.300 0.005 0.000 3.240 205 C HA 0.416 4.903 4.460 0.045 0.000 0.271 205 C C 0.356 175.332 174.990 -0.023 0.000 1.534 205 C CA -0.650 58.355 59.018 -0.022 0.000 1.796 205 C CB -1.018 26.679 27.740 -0.072 0.000 2.892 205 C HN 0.161 nan 8.230 nan 0.000 0.566 206 V N 1.690 121.580 119.914 -0.040 0.000 2.459 206 V HA 0.500 4.647 4.120 0.045 0.000 0.295 206 V C 0.073 176.032 176.094 -0.224 0.000 1.029 206 V CA 0.278 62.465 62.300 -0.188 0.000 0.874 206 V CB 1.807 33.399 31.823 -0.385 0.000 0.985 206 V HN 0.425 nan 8.190 nan 0.000 0.438 207 T N 4.370 118.747 114.554 -0.295 0.000 2.753 207 T HA 0.322 4.699 4.350 0.045 0.000 0.297 207 T C -0.591 173.861 174.700 -0.412 0.000 0.981 207 T CA -0.064 61.878 62.100 -0.263 0.000 0.956 207 T CB 0.097 68.825 68.868 -0.233 0.000 0.936 207 T HN 0.558 nan 8.240 nan 0.000 0.463 208 W N 4.098 125.178 121.300 -0.367 0.000 2.316 208 W HA 0.504 5.190 4.660 0.043 0.000 0.311 208 W C -0.103 176.288 176.519 -0.213 0.000 1.217 208 W CA -0.862 56.278 57.345 -0.343 0.000 1.199 208 W CB 0.651 29.775 29.460 -0.560 0.000 1.202 208 W HN 0.317 nan 8.180 nan 0.000 0.528 209 I N 5.326 125.920 120.570 0.040 0.000 2.466 209 I HA 0.192 4.389 4.170 0.045 0.000 0.279 209 I C -0.768 175.403 176.117 0.090 0.000 1.033 209 I CA -0.967 60.319 61.300 -0.022 0.000 1.123 209 I CB 0.737 38.546 38.000 -0.319 0.000 1.237 209 I HN -0.006 nan 8.210 nan 0.000 0.460 210 V N 6.651 126.702 119.914 0.229 0.000 2.370 210 V HA 0.399 4.547 4.120 0.045 0.000 0.283 210 V C 0.521 176.761 176.094 0.243 0.000 1.023 210 V CA -0.674 61.727 62.300 0.168 0.000 0.857 210 V CB 1.986 33.896 31.823 0.145 0.000 0.985 210 V HN 0.435 nan 8.190 nan 0.000 0.443 211 L N 4.462 125.729 121.223 0.073 0.000 2.426 211 L HA 0.255 4.622 4.340 0.045 0.000 0.271 211 L C 1.729 178.639 176.870 0.068 0.000 1.169 211 L CA 0.003 54.866 54.840 0.039 0.000 0.836 211 L CB 0.484 42.531 42.059 -0.021 0.000 1.112 211 L HN 0.721 nan 8.230 nan 0.000 0.465 212 K N 2.573 122.857 120.400 -0.193 0.000 2.057 212 K HA -0.112 4.235 4.320 0.045 0.000 0.206 212 K C 0.658 177.243 176.600 -0.026 0.000 1.050 212 K CA 1.006 57.103 56.287 -0.317 0.000 0.935 212 K CB 0.213 32.181 32.500 -0.887 0.000 0.715 212 K HN 0.666 nan 8.250 nan 0.000 0.439 213 E N 2.532 122.678 120.200 -0.089 0.000 2.194 213 E HA 0.160 4.537 4.350 0.045 0.000 0.284 213 E C -2.346 174.265 176.600 0.018 0.000 1.035 213 E CA -2.471 53.910 56.400 -0.032 0.000 0.836 213 E CB 1.035 30.688 29.700 -0.079 0.000 1.070 213 E HN 0.132 nan 8.360 nan 0.000 0.401 214 P HA 0.160 nan 4.420 nan 0.000 0.276 214 P C -0.532 176.786 177.300 0.030 0.000 1.252 214 P CA -0.433 62.674 63.100 0.013 0.000 0.802 214 P CB 0.814 32.464 31.700 -0.083 0.000 1.035 215 I N -2.379 118.218 120.570 0.044 0.000 2.707 215 I HA 0.558 4.755 4.170 0.045 0.000 0.309 215 I C -0.128 176.023 176.117 0.056 0.000 1.001 215 I CA -0.690 60.639 61.300 0.049 0.000 1.129 215 I CB 1.274 39.311 38.000 0.061 0.000 1.308 215 I HN 0.052 nan 8.210 nan 0.000 0.466 216 S N 2.877 118.605 115.700 0.046 0.000 2.489 216 S HA 0.786 5.283 4.470 0.045 0.000 0.291 216 S C -0.324 174.287 174.600 0.019 0.000 1.151 216 S CA -0.639 57.583 58.200 0.038 0.000 1.082 216 S CB 1.489 64.708 63.200 0.031 0.000 1.019 216 S HN 0.773 nan 8.310 nan 0.000 0.492 217 V N 0.518 120.429 119.914 -0.006 0.000 2.823 217 V HA 0.861 5.008 4.120 0.045 0.000 0.312 217 V C 0.070 176.132 176.094 -0.054 0.000 1.072 217 V CA -1.122 61.149 62.300 -0.049 0.000 0.937 217 V CB 1.548 33.292 31.823 -0.131 0.000 1.013 217 V HN 0.859 nan 8.190 nan 0.000 0.430 218 S N 1.799 117.464 115.700 -0.058 0.000 2.603 218 S HA 0.285 4.782 4.470 0.045 0.000 0.268 218 S C 1.426 175.985 174.600 -0.069 0.000 1.317 218 S CA 0.149 58.320 58.200 -0.047 0.000 1.012 218 S CB 1.208 64.389 63.200 -0.031 0.000 0.926 218 S HN 1.869 nan 8.310 nan 0.000 0.539 219 S N 0.966 116.638 115.700 -0.047 0.000 2.382 219 S HA -0.180 4.317 4.470 0.045 0.000 0.228 219 S C 1.347 175.914 174.600 -0.056 0.000 1.027 219 S CA 1.304 59.476 58.200 -0.047 0.000 0.991 219 S CB -0.863 62.323 63.200 -0.024 0.000 0.823 219 S HN 0.781 nan 8.310 nan 0.000 0.469 220 E N 1.808 121.982 120.200 -0.045 0.000 2.077 220 E HA -0.099 4.278 4.350 0.045 0.000 0.193 220 E C 2.394 178.959 176.600 -0.059 0.000 0.989 220 E CA 1.532 57.908 56.400 -0.039 0.000 0.800 220 E CB -0.448 29.238 29.700 -0.024 0.000 0.746 220 E HN 0.720 nan 8.360 nan 0.000 0.452 221 Q N 0.005 119.753 119.800 -0.087 0.000 2.046 221 Q HA -0.122 4.245 4.340 0.045 0.000 0.200 221 Q C 2.443 178.294 176.000 -0.249 0.000 0.975 221 Q CA 1.822 57.550 55.803 -0.126 0.000 0.836 221 Q CB -0.286 28.364 28.738 -0.146 0.000 0.896 221 Q HN 0.416 nan 8.270 nan 0.000 0.428 222 V N -1.215 118.508 119.914 -0.318 0.000 2.407 222 V HA -0.226 3.921 4.120 0.045 0.000 0.248 222 V C 2.060 178.037 176.094 -0.196 0.000 1.055 222 V CA 1.466 63.515 62.300 -0.418 0.000 1.049 222 V CB -0.866 30.799 31.823 -0.265 0.000 0.662 222 V HN 0.274 nan 8.190 nan 0.000 0.455 223 L N -0.239 120.927 121.223 -0.095 0.000 2.079 223 L HA -0.172 4.195 4.340 0.045 0.000 0.210 223 L C 2.935 179.798 176.870 -0.011 0.000 1.081 223 L CA 2.212 57.035 54.840 -0.028 0.000 0.752 223 L CB -0.672 41.376 42.059 -0.018 0.000 0.896 223 L HN 0.332 nan 8.230 nan 0.000 0.433 224 K N -0.836 119.556 120.400 -0.013 0.000 2.148 224 K HA -0.117 4.230 4.320 0.045 0.000 0.204 224 K C 2.062 178.655 176.600 -0.012 0.000 1.050 224 K CA 1.029 57.311 56.287 -0.009 0.000 0.942 224 K CB -0.133 32.358 32.500 -0.016 0.000 0.724 224 K HN 0.075 nan 8.250 nan 0.000 0.446 225 F N 1.648 121.376 119.950 -0.371 0.000 2.134 225 F HA -0.112 4.437 4.527 0.036 0.000 0.299 225 F C 2.027 177.626 175.800 -0.334 0.000 1.097 225 F CA 1.265 58.880 58.000 -0.641 0.000 1.264 225 F CB -0.300 37.971 39.000 -1.214 0.000 1.001 225 F HN -0.091 nan 8.300 nan 0.000 0.479 226 R N 0.052 120.592 120.500 0.066 0.000 2.339 226 R HA -0.060 4.307 4.340 0.045 0.000 0.199 226 R C 1.532 177.909 176.300 0.129 0.000 1.018 226 R CA 0.530 56.766 56.100 0.227 0.000 1.036 226 R CB -0.211 30.204 30.300 0.193 0.000 0.899 226 R HN 0.282 nan 8.270 nan 0.000 0.473 227 K N 0.190 120.622 120.400 0.053 0.000 2.393 227 K HA 0.130 4.477 4.320 0.045 0.000 0.193 227 K C 0.390 176.991 176.600 0.001 0.000 1.026 227 K CA 0.046 56.344 56.287 0.018 0.000 1.064 227 K CB 0.340 32.833 32.500 -0.012 0.000 0.833 227 K HN 0.076 nan 8.250 nan 0.000 0.521 228 L N 1.334 122.564 121.223 0.012 0.000 2.476 228 L HA 0.041 4.408 4.340 0.045 0.000 0.264 228 L C 0.104 176.959 176.870 -0.025 0.000 1.224 228 L CA 0.072 54.910 54.840 -0.003 0.000 0.821 228 L CB 0.315 42.413 42.059 0.064 0.000 1.101 228 L HN 0.146 nan 8.230 nan 0.000 0.488 229 N N -0.358 118.321 118.700 -0.036 0.000 2.269 229 N HA 0.261 5.028 4.740 0.045 0.000 0.304 229 N C -0.069 175.434 175.510 -0.011 0.000 1.072 229 N CA -0.695 52.333 53.050 -0.035 0.000 0.802 229 N CB 1.731 40.223 38.487 0.009 0.000 1.348 229 N HN 0.356 nan 8.380 nan 0.000 0.484 230 F N 0.666 120.633 119.950 0.028 0.000 2.234 230 F HA -0.038 4.518 4.527 0.048 0.000 0.296 230 F C 1.680 177.442 175.800 -0.063 0.000 1.089 230 F CA 0.352 58.338 58.000 -0.023 0.000 1.343 230 F CB -0.225 38.767 39.000 -0.012 0.000 1.040 230 F HN 0.502 nan 8.300 nan 0.000 0.498 231 N N 0.750 119.549 118.700 0.165 0.000 2.399 231 N HA 0.173 4.940 4.740 0.045 0.000 0.250 231 N C 0.399 175.925 175.510 0.025 0.000 1.272 231 N CA 0.317 53.406 53.050 0.065 0.000 0.928 231 N CB 0.727 39.248 38.487 0.058 0.000 1.158 231 N HN 0.104 nan 8.380 nan 0.000 0.463 232 G N -0.775 108.026 108.800 0.001 0.000 2.502 232 G HA2 0.153 4.140 3.960 0.045 0.000 0.305 232 G HA3 0.153 4.140 3.960 0.045 0.000 0.305 232 G C -0.446 174.451 174.900 -0.006 0.000 1.190 232 G CA -0.615 44.479 45.100 -0.010 0.000 0.933 232 G HN 0.771 nan 8.290 nan 0.000 0.503 233 E N -0.609 119.585 120.200 -0.011 0.000 2.452 233 E HA 0.309 4.686 4.350 0.045 0.000 0.261 233 E C 1.268 177.863 176.600 -0.008 0.000 0.987 233 E CA 0.886 57.281 56.400 -0.010 0.000 0.926 233 E CB 0.020 29.712 29.700 -0.014 0.000 0.934 233 E HN 1.174 nan 8.360 nan 0.000 0.452 234 G N 3.343 112.140 108.800 -0.005 0.000 2.136 234 G HA2 -0.276 3.711 3.960 0.045 0.000 0.242 234 G HA3 -0.276 3.711 3.960 0.045 0.000 0.242 234 G C -0.224 174.675 174.900 -0.002 0.000 0.989 234 G CA 0.476 45.573 45.100 -0.004 0.000 0.682 234 G HN 0.587 nan 8.290 nan 0.000 0.522 235 E N -0.217 119.984 120.200 0.001 0.000 2.359 235 E HA 0.501 4.878 4.350 0.045 0.000 0.266 235 E C -2.652 173.955 176.600 0.011 0.000 0.920 235 E CA -2.357 54.045 56.400 0.003 0.000 0.788 235 E CB 1.588 31.289 29.700 0.002 0.000 1.279 235 E HN 0.049 nan 8.360 nan 0.000 0.438 236 P HA -0.082 nan 4.420 nan 0.000 0.264 236 P C -0.827 176.493 177.300 0.033 0.000 1.183 236 P CA 0.352 63.465 63.100 0.020 0.000 0.763 236 P CB 0.374 32.085 31.700 0.018 0.000 0.807 237 E N 2.940 123.162 120.200 0.036 0.000 2.324 237 E HA 0.036 4.413 4.350 0.045 0.000 0.271 237 E C -0.613 176.030 176.600 0.073 0.000 1.028 237 E CA -0.087 56.342 56.400 0.048 0.000 0.890 237 E CB 0.318 30.040 29.700 0.037 0.000 1.004 237 E HN 0.375 nan 8.360 nan 0.000 0.431 238 E N 4.972 125.236 120.200 0.105 0.000 2.220 238 E HA 0.220 4.597 4.350 0.045 0.000 0.256 238 E C -0.608 176.085 176.600 0.155 0.000 0.881 238 E CA -0.519 55.984 56.400 0.171 0.000 0.766 238 E CB 1.368 31.219 29.700 0.251 0.000 1.187 238 E HN 0.517 nan 8.360 nan 0.000 0.419 239 L N 3.080 124.364 121.223 0.102 0.000 2.490 239 L HA 0.129 4.496 4.340 0.045 0.000 0.274 239 L C 0.660 177.408 176.870 -0.203 0.000 1.201 239 L CA 0.307 55.152 54.840 0.009 0.000 0.869 239 L CB 0.246 42.340 42.059 0.059 0.000 1.123 239 L HN 0.532 nan 8.230 nan 0.000 0.484 240 M N 6.190 125.528 119.600 -0.437 0.000 2.618 240 M HA 0.326 4.833 4.480 0.045 0.000 0.322 240 M C -0.769 175.299 176.300 -0.386 0.000 1.471 240 M CA -0.279 54.365 55.300 -1.093 0.000 1.450 240 M CB -0.109 32.107 32.600 -0.639 0.000 1.444 240 M HN 0.459 nan 8.290 nan 0.000 0.471 241 V N 1.039 120.758 119.914 -0.324 0.000 3.114 241 V HA 0.550 4.697 4.120 0.045 0.000 0.308 241 V C -0.491 175.600 176.094 -0.005 0.000 1.168 241 V CA -0.970 61.297 62.300 -0.055 0.000 1.015 241 V CB 1.975 33.903 31.823 0.175 0.000 1.050 241 V HN 0.753 nan 8.190 nan 0.000 0.433 242 D N 2.236 122.655 120.400 0.033 0.000 2.699 242 D HA -0.150 4.517 4.640 0.045 0.000 0.239 242 D C 0.152 176.281 176.300 -0.286 0.000 1.136 242 D CA 1.353 55.421 54.000 0.114 0.000 0.668 242 D CB -0.881 39.983 40.800 0.108 0.000 1.060 242 D HN 1.067 nan 8.370 nan 0.000 0.429 243 N N 0.432 118.887 118.700 -0.409 0.000 2.994 243 N HA 0.091 4.859 4.740 0.045 0.000 0.306 243 N C -0.116 175.044 175.510 -0.584 0.000 1.348 243 N CA -0.577 51.811 53.050 -1.104 0.000 1.109 243 N CB -0.388 37.704 38.487 -0.658 0.000 1.415 243 N HN 0.418 nan 8.380 nan 0.000 0.529 244 W N -0.519 120.594 121.300 -0.311 0.000 2.761 244 W HA 0.546 5.231 4.660 0.043 0.000 0.340 244 W C -0.492 176.150 176.519 0.204 0.000 1.072 244 W CA -1.062 56.317 57.345 0.058 0.000 1.215 244 W CB 0.779 30.276 29.460 0.062 0.000 1.420 244 W HN -0.115 nan 8.180 nan 0.000 0.519 245 R N 4.038 124.795 120.500 0.429 0.000 2.404 245 R HA 0.420 4.787 4.340 0.045 0.000 0.291 245 R C -2.126 174.344 176.300 0.283 0.000 1.025 245 R CA -1.458 54.782 56.100 0.233 0.000 0.991 245 R CB 1.545 32.005 30.300 0.267 0.000 1.053 245 R HN 0.196 nan 8.270 nan 0.000 0.479 246 P HA 0.094 nan 4.420 nan 0.000 0.276 246 P C -0.994 176.361 177.300 0.092 0.000 1.252 246 P CA -0.355 62.896 63.100 0.253 0.000 0.802 246 P CB 0.734 32.521 31.700 0.144 0.000 1.035 247 A N 2.029 124.885 122.820 0.061 0.000 2.540 247 A HA 0.109 4.456 4.320 0.045 0.000 0.239 247 A C 0.495 178.059 177.584 -0.034 0.000 1.061 247 A CA 0.251 52.271 52.037 -0.028 0.000 0.758 247 A CB -0.437 18.539 19.000 -0.040 0.000 0.991 247 A HN 0.446 nan 8.150 nan 0.000 0.502 248 Q N 0.884 120.651 119.800 -0.055 0.000 2.241 248 Q HA 0.472 4.839 4.340 0.045 0.000 0.262 248 Q C -2.531 173.442 176.000 -0.044 0.000 1.014 248 Q CA -2.113 53.668 55.803 -0.037 0.000 0.885 248 Q CB 0.240 28.970 28.738 -0.012 0.000 1.311 248 Q HN 0.475 nan 8.270 nan 0.000 0.461 249 P HA -0.032 nan 4.420 nan 0.000 0.264 249 P C 0.497 177.779 177.300 -0.030 0.000 1.193 249 P CA -0.041 63.040 63.100 -0.032 0.000 0.763 249 P CB 0.466 32.153 31.700 -0.021 0.000 0.810 250 L N 4.198 125.392 121.223 -0.047 0.000 2.156 250 L HA -0.081 4.286 4.340 0.045 0.000 0.208 250 L C 1.060 177.926 176.870 -0.006 0.000 1.095 250 L CA 1.529 56.339 54.840 -0.051 0.000 0.770 250 L CB -0.791 41.220 42.059 -0.080 0.000 0.914 250 L HN 0.414 nan 8.230 nan 0.000 0.439 251 K N -0.782 119.615 120.400 -0.005 0.000 1.939 251 K HA -0.361 3.986 4.320 0.045 0.000 0.165 251 K C 0.345 176.955 176.600 0.017 0.000 1.508 251 K CA 1.850 58.142 56.287 0.009 0.000 0.525 251 K CB -1.378 31.134 32.500 0.020 0.000 0.615 251 K HN 0.418 nan 8.250 nan 0.000 0.888 252 N N 2.348 121.065 118.700 0.029 0.000 3.243 252 N HA 0.070 4.837 4.740 0.045 0.000 0.310 252 N C -0.670 174.870 175.510 0.051 0.000 1.313 252 N CA -0.039 53.031 53.050 0.034 0.000 1.204 252 N CB 0.098 38.605 38.487 0.033 0.000 1.483 252 N HN 0.144 nan 8.380 nan 0.000 0.553 253 R N 0.576 121.107 120.500 0.052 0.000 2.725 253 R HA 0.323 4.690 4.340 0.045 0.000 0.277 253 R C -0.994 175.343 176.300 0.063 0.000 0.987 253 R CA -0.675 55.474 56.100 0.081 0.000 0.901 253 R CB 2.250 32.627 30.300 0.128 0.000 1.207 253 R HN 0.206 nan 8.270 nan 0.000 0.463 254 Q N 2.006 121.858 119.800 0.087 0.000 2.342 254 Q HA 0.424 4.791 4.340 0.045 0.000 0.267 254 Q C -1.249 174.820 176.000 0.114 0.000 1.038 254 Q CA -0.934 54.912 55.803 0.071 0.000 0.832 254 Q CB 1.575 30.350 28.738 0.062 0.000 1.323 254 Q HN 0.378 nan 8.270 nan 0.000 0.448 255 I N 3.350 123.970 120.570 0.085 0.000 2.331 255 I HA 0.291 4.488 4.170 0.045 0.000 0.292 255 I C -0.361 175.851 176.117 0.158 0.000 0.998 255 I CA -0.073 61.313 61.300 0.142 0.000 1.267 255 I CB 1.395 39.415 38.000 0.032 0.000 1.386 255 I HN 0.426 nan 8.210 nan 0.000 0.476 256 K N 4.718 125.246 120.400 0.213 0.000 2.138 256 K HA 0.875 5.222 4.320 0.045 0.000 0.263 256 K C -0.674 176.046 176.600 0.200 0.000 0.965 256 K CA -0.814 55.567 56.287 0.156 0.000 0.868 256 K CB 1.900 34.468 32.500 0.114 0.000 1.083 256 K HN 0.662 nan 8.250 nan 0.000 0.443 257 A N 0.755 123.616 122.820 0.068 0.000 2.337 257 A HA 0.302 4.649 4.320 0.045 0.000 0.329 257 A C 0.625 178.078 177.584 -0.219 0.000 1.146 257 A CA -0.678 51.283 52.037 -0.127 0.000 0.800 257 A CB 1.035 19.806 19.000 -0.382 0.000 1.220 257 A HN 0.777 nan 8.150 nan 0.000 0.472 258 S N 0.582 116.053 115.700 -0.381 0.000 2.593 258 S HA 0.331 4.828 4.470 0.045 0.000 0.217 258 S C 0.125 174.793 174.600 0.113 0.000 0.966 258 S CA 0.270 58.276 58.200 -0.322 0.000 0.914 258 S CB -0.773 61.836 63.200 -0.985 0.000 0.776 258 S HN 1.171 nan 8.310 nan 0.000 0.523 259 F N -0.599 119.318 119.950 -0.056 0.000 2.650 259 F HA 0.808 5.362 4.527 0.046 0.000 0.320 259 F C -0.419 175.212 175.800 -0.282 0.000 1.091 259 F CA -1.713 56.188 58.000 -0.166 0.000 0.962 259 F CB 0.931 39.787 39.000 -0.240 0.000 1.363 259 F HN -0.320 nan 8.300 nan 0.000 0.482 260 K N 0.000 120.120 120.400 -0.467 0.000 2.780 260 K HA 0.000 4.347 4.320 0.045 0.000 0.191 260 K CA 0.000 56.006 56.287 -0.468 0.000 0.838 260 K CB 0.000 32.196 32.500 -0.507 0.000 1.064 260 K HN 0.000 nan 8.250 nan 0.000 0.543