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 1gn6_1_A DATA FIRST_RESID 2 DATA SEQUENCE AEYTLPDLDW DYGALEPHIS GQINELHHSK HHATYVKGAN DAVAKLEEAR DATA SEQUENCE AKEDHSAILL NEKNLAFNLA GHVNHTIWWK NLSPNGGDKP TGELAAAIAD DATA SEQUENCE AFGSFDKFRA QFHAAATTVQ GSGWAALGWD TLGNKLLIFQ VYDHQTNFPL DATA SEQUENCE AIVPLLLLDM WEHAFYLQYK NVKVDFAKAF WNVVNWADVQ SRYAAATS 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.461 177.584 -0.205 0.000 1.274 2 A CA 0.000 51.968 52.037 -0.115 0.000 0.836 2 A CB 0.000 18.956 19.000 -0.073 0.000 0.831 3 E N -0.383 119.727 120.200 -0.150 0.000 2.442 3 E HA 0.267 4.617 4.350 0.001 0.000 0.260 3 E C -1.077 175.412 176.600 -0.184 0.000 1.148 3 E CA 0.414 56.718 56.400 -0.159 0.000 0.976 3 E CB 0.192 29.861 29.700 -0.052 0.000 0.967 3 E HN 0.445 nan 8.360 nan 0.000 0.454 4 Y N 0.447 120.758 120.300 0.019 0.000 2.304 4 Y HA 0.187 4.738 4.550 0.001 0.000 0.327 4 Y C 0.814 176.688 175.900 -0.044 0.000 1.209 4 Y CA -0.176 57.947 58.100 0.037 0.000 1.299 4 Y CB 1.344 39.798 38.460 -0.010 0.000 1.249 4 Y HN 0.418 nan 8.280 nan 0.000 0.519 5 T N 0.877 115.521 114.554 0.150 0.000 2.900 5 T HA 0.445 4.795 4.350 0.001 0.000 0.295 5 T C -1.218 173.483 174.700 0.002 0.000 1.044 5 T CA -1.056 61.064 62.100 0.033 0.000 0.995 5 T CB 1.480 70.370 68.868 0.035 0.000 1.072 5 T HN 0.426 nan 8.240 nan 0.000 0.473 6 L N 4.355 125.517 121.223 -0.102 0.000 2.361 6 L HA 0.450 4.790 4.340 0.001 0.000 0.278 6 L C -1.999 174.843 176.870 -0.047 0.000 1.113 6 L CA -1.462 53.263 54.840 -0.192 0.000 0.849 6 L CB -0.079 41.807 42.059 -0.289 0.000 1.155 6 L HN 0.553 nan 8.230 nan 0.000 0.452 7 P HA 0.137 nan 4.420 nan 0.000 0.274 7 P C -0.972 176.378 177.300 0.083 0.000 1.231 7 P CA -0.344 62.818 63.100 0.104 0.000 0.790 7 P CB 0.714 32.542 31.700 0.213 0.000 0.951 8 D N 0.757 121.148 120.400 -0.016 0.000 2.313 8 D HA 0.260 4.900 4.640 0.001 0.000 0.247 8 D C 0.432 176.539 176.300 -0.321 0.000 1.094 8 D CA -0.153 53.769 54.000 -0.131 0.000 0.925 8 D CB 1.083 41.805 40.800 -0.130 0.000 1.188 8 D HN 0.240 nan 8.370 nan 0.000 0.430 9 L N 1.103 121.968 121.223 -0.597 0.000 2.421 9 L HA 0.163 4.504 4.340 0.001 0.000 0.263 9 L C 1.101 177.547 176.870 -0.706 0.000 1.122 9 L CA -0.542 53.766 54.840 -0.886 0.000 0.804 9 L CB 0.626 41.873 42.059 -1.353 0.000 1.150 9 L HN 0.234 nan 8.230 nan 0.000 0.457 10 D N 0.215 120.107 120.400 -0.848 0.000 2.328 10 D HA 0.093 4.734 4.640 0.001 0.000 0.221 10 D C -0.421 175.699 176.300 -0.300 0.000 1.072 10 D CA 0.453 54.193 54.000 -0.433 0.000 0.850 10 D CB 0.305 41.006 40.800 -0.165 0.000 0.922 10 D HN 0.353 nan 8.370 nan 0.000 0.516 11 W N 0.055 121.287 121.300 -0.114 0.000 3.074 11 W HA 0.361 5.021 4.660 0.001 0.000 0.332 11 W C -0.696 175.726 176.519 -0.161 0.000 1.253 11 W CA -1.003 56.282 57.345 -0.100 0.000 1.180 11 W CB -0.057 29.375 29.460 -0.046 0.000 1.445 11 W HN -0.292 nan 8.180 nan 0.000 0.573 12 D N -0.115 120.412 120.400 0.212 0.000 2.362 12 D HA 0.082 4.722 4.640 0.001 0.000 0.242 12 D C 0.875 177.326 176.300 0.252 0.000 1.132 12 D CA 0.017 54.048 54.000 0.051 0.000 0.907 12 D CB 0.950 41.773 40.800 0.039 0.000 1.195 12 D HN 0.223 nan 8.370 nan 0.000 0.429 13 Y N 1.654 122.044 120.300 0.151 0.000 2.181 13 Y HA -0.034 4.516 4.550 0.001 0.000 0.284 13 Y C 2.396 178.427 175.900 0.219 0.000 1.179 13 Y CA 1.600 59.816 58.100 0.193 0.000 1.179 13 Y CB -0.654 37.872 38.460 0.109 0.000 0.973 13 Y HN 0.584 nan 8.280 nan 0.000 0.519 14 G N -1.489 107.492 108.800 0.303 0.000 3.233 14 G HA2 0.253 4.213 3.960 0.001 0.000 0.227 14 G HA3 0.253 4.213 3.960 0.001 0.000 0.227 14 G C 1.598 176.579 174.900 0.134 0.000 1.175 14 G CA 0.401 45.621 45.100 0.201 0.000 0.781 14 G HN 0.403 nan 8.290 nan 0.000 0.542 15 A N 0.335 123.239 122.820 0.142 0.000 2.172 15 A HA 0.182 4.502 4.320 0.001 0.000 0.216 15 A C 1.961 179.497 177.584 -0.080 0.000 1.154 15 A CA 0.571 52.629 52.037 0.034 0.000 0.701 15 A CB -0.134 18.905 19.000 0.066 0.000 0.789 15 A HN 0.402 nan 8.150 nan 0.000 0.465 16 L N -0.221 120.959 121.223 -0.072 0.000 2.640 16 L HA 0.128 4.469 4.340 0.001 0.000 0.230 16 L C 0.040 176.952 176.870 0.070 0.000 1.123 16 L CA -0.302 54.502 54.840 -0.061 0.000 0.900 16 L CB -0.333 41.648 42.059 -0.129 0.000 1.146 16 L HN 0.329 nan 8.230 nan 0.000 0.484 17 E N 2.475 122.700 120.200 0.042 0.000 2.398 17 E HA 0.038 4.388 4.350 0.001 0.000 0.263 17 E C -1.550 174.975 176.600 -0.125 0.000 1.046 17 E CA -1.144 55.251 56.400 -0.009 0.000 0.908 17 E CB 0.563 30.266 29.700 0.006 0.000 0.963 17 E HN 0.028 nan 8.360 nan 0.000 0.431 18 P HA 0.042 nan 4.420 nan 0.000 0.261 18 P C 0.483 177.657 177.300 -0.209 0.000 1.352 18 P CA 0.411 63.371 63.100 -0.234 0.000 0.891 18 P CB 0.216 31.778 31.700 -0.230 0.000 1.383 19 H N 0.392 119.546 119.070 0.140 0.000 2.363 19 H HA 0.146 4.702 4.556 0.001 0.000 0.301 19 H C 0.966 176.515 175.328 0.368 0.000 1.074 19 H CA 0.844 57.035 56.048 0.240 0.000 1.354 19 H CB 0.263 30.114 29.762 0.149 0.000 1.397 19 H HN 0.211 nan 8.280 nan 0.000 0.516 20 I N 1.935 122.737 120.570 0.386 0.000 2.447 20 I HA 0.074 4.245 4.170 0.001 0.000 0.287 20 I C 0.164 176.453 176.117 0.287 0.000 1.023 20 I CA -0.700 60.860 61.300 0.433 0.000 1.083 20 I CB 2.009 40.301 38.000 0.488 0.000 1.245 20 I HN 0.051 nan 8.210 nan 0.000 0.434 21 S N 3.824 119.669 115.700 0.242 0.000 2.579 21 S HA 0.172 4.642 4.470 0.001 0.000 0.275 21 S C 1.339 176.059 174.600 0.200 0.000 1.345 21 S CA 0.117 58.417 58.200 0.167 0.000 1.031 21 S CB 1.545 64.809 63.200 0.106 0.000 0.892 21 S HN 0.839 nan 8.310 nan 0.000 0.529 22 G N 0.703 109.604 108.800 0.168 0.000 2.422 22 G HA2 -0.198 3.763 3.960 0.001 0.000 0.218 22 G HA3 -0.198 3.763 3.960 0.001 0.000 0.218 22 G C 1.285 176.268 174.900 0.138 0.000 1.140 22 G CA 0.800 46.018 45.100 0.197 0.000 0.775 22 G HN 0.854 nan 8.290 nan 0.000 0.545 23 Q N -0.219 119.646 119.800 0.109 0.000 2.124 23 Q HA -0.058 4.282 4.340 0.001 0.000 0.202 23 Q C 2.438 178.492 176.000 0.091 0.000 0.977 23 Q CA 1.051 56.899 55.803 0.075 0.000 0.850 23 Q CB -0.182 28.596 28.738 0.067 0.000 0.901 23 Q HN 0.574 nan 8.270 nan 0.000 0.429 24 I N 0.926 121.588 120.570 0.153 0.000 2.286 24 I HA -0.254 3.917 4.170 0.001 0.000 0.245 24 I C 1.901 178.203 176.117 0.309 0.000 1.104 24 I CA 0.701 62.129 61.300 0.212 0.000 1.397 24 I CB -0.320 37.825 38.000 0.240 0.000 1.072 24 I HN 0.213 nan 8.210 nan 0.000 0.417 25 N N 0.704 119.601 118.700 0.329 0.000 2.149 25 N HA -0.248 4.492 4.740 0.001 0.000 0.188 25 N C 1.769 177.219 175.510 -0.100 0.000 1.019 25 N CA 1.386 54.658 53.050 0.370 0.000 0.857 25 N CB -0.271 38.494 38.487 0.463 0.000 0.997 25 N HN 0.479 nan 8.380 nan 0.000 0.426 26 E N 0.485 120.417 120.200 -0.447 0.000 2.107 26 E HA -0.030 4.321 4.350 0.001 0.000 0.191 26 E C 1.955 178.413 176.600 -0.236 0.000 0.982 26 E CA 0.470 56.355 56.400 -0.858 0.000 0.809 26 E CB 0.020 29.380 29.700 -0.567 0.000 0.756 26 E HN 0.253 nan 8.360 nan 0.000 0.459 27 L N -0.139 121.077 121.223 -0.010 0.000 2.044 27 L HA -0.130 4.210 4.340 0.001 0.000 0.205 27 L C 2.667 179.695 176.870 0.263 0.000 1.075 27 L CA 1.442 56.334 54.840 0.086 0.000 0.747 27 L CB -0.647 41.487 42.059 0.124 0.000 0.903 27 L HN 0.352 nan 8.230 nan 0.000 0.435 28 H N -1.156 118.072 119.070 0.263 0.000 2.289 28 H HA -0.265 4.292 4.556 0.001 0.000 0.296 28 H C 2.418 178.029 175.328 0.472 0.000 1.091 28 H CA 1.965 58.246 56.048 0.389 0.000 1.274 28 H CB 0.168 30.271 29.762 0.569 0.000 1.364 28 H HN 0.358 nan 8.280 nan 0.000 0.490 29 H N -0.256 119.022 119.070 0.348 0.000 2.268 29 H HA -0.111 4.445 4.556 0.000 0.000 0.304 29 H C 2.594 177.970 175.328 0.080 0.000 1.064 29 H CA 1.720 57.866 56.048 0.163 0.000 1.316 29 H CB -0.113 29.527 29.762 -0.203 0.000 1.386 29 H HN 0.432 nan 8.280 nan 0.000 0.496 30 S N -0.074 115.610 115.700 -0.027 0.000 2.447 30 S HA -0.048 4.423 4.470 0.001 0.000 0.233 30 S C 1.634 176.162 174.600 -0.120 0.000 1.006 30 S CA 0.805 58.944 58.200 -0.102 0.000 0.957 30 S CB 0.149 63.358 63.200 0.015 0.000 0.773 30 S HN 0.300 nan 8.310 nan 0.000 0.507 31 K N 0.248 120.588 120.400 -0.100 0.000 2.309 31 K HA 0.261 4.581 4.320 0.001 0.000 0.210 31 K C 2.108 178.536 176.600 -0.286 0.000 1.114 31 K CA 0.737 56.900 56.287 -0.206 0.000 0.912 31 K CB -0.996 31.344 32.500 -0.268 0.000 1.198 31 K HN 0.443 nan 8.250 nan 0.000 0.471 32 H N 0.687 119.647 119.070 -0.184 0.000 2.293 32 H HA -0.101 4.455 4.556 0.001 0.000 0.300 32 H C 2.198 177.271 175.328 -0.426 0.000 1.082 32 H CA 1.773 57.600 56.048 -0.368 0.000 1.308 32 H CB -0.244 29.262 29.762 -0.426 0.000 1.375 32 H HN 0.423 nan 8.280 nan 0.000 0.495 33 H N 0.512 119.476 119.070 -0.177 0.000 2.352 33 H HA -0.098 4.458 4.556 0.001 0.000 0.299 33 H C 2.320 177.574 175.328 -0.123 0.000 1.097 33 H CA 0.881 56.869 56.048 -0.100 0.000 1.311 33 H CB 0.211 30.044 29.762 0.119 0.000 1.377 33 H HN 0.345 nan 8.280 nan 0.000 0.504 34 A N -0.111 122.634 122.820 -0.126 0.000 1.940 34 A HA -0.203 4.117 4.320 0.001 0.000 0.219 34 A C 2.456 179.942 177.584 -0.164 0.000 1.176 34 A CA 2.124 54.040 52.037 -0.200 0.000 0.631 34 A CB -1.022 17.852 19.000 -0.210 0.000 0.814 34 A HN 0.518 nan 8.150 nan 0.000 0.446 35 T N -1.146 113.272 114.554 -0.226 0.000 2.746 35 T HA -0.146 4.205 4.350 0.001 0.000 0.267 35 T C 1.717 176.327 174.700 -0.151 0.000 1.039 35 T CA 1.780 63.740 62.100 -0.233 0.000 1.142 35 T CB -0.442 68.214 68.868 -0.354 0.000 0.866 35 T HN 0.555 nan 8.240 nan 0.000 0.444 36 Y N 1.021 121.301 120.300 -0.035 0.000 2.224 36 Y HA -0.057 4.493 4.550 0.001 0.000 0.289 36 Y C 2.538 178.377 175.900 -0.102 0.000 1.146 36 Y CA -0.336 57.727 58.100 -0.062 0.000 1.182 36 Y CB -1.226 37.187 38.460 -0.079 0.000 0.983 36 Y HN 0.021 nan 8.280 nan 0.000 0.524 37 V N 0.411 120.319 119.914 -0.011 0.000 2.295 37 V HA -0.329 3.791 4.120 0.001 0.000 0.246 37 V C 2.415 178.455 176.094 -0.090 0.000 1.049 37 V CA 2.327 64.487 62.300 -0.233 0.000 1.024 37 V CB -0.631 31.005 31.823 -0.311 0.000 0.648 37 V HN 0.347 nan 8.190 nan 0.000 0.447 38 K N 0.534 120.899 120.400 -0.058 0.000 2.097 38 K HA -0.119 4.201 4.320 0.001 0.000 0.206 38 K C 2.068 178.684 176.600 0.027 0.000 1.049 38 K CA 1.766 58.043 56.287 -0.016 0.000 0.933 38 K CB -0.663 31.819 32.500 -0.031 0.000 0.717 38 K HN 0.438 nan 8.250 nan 0.000 0.442 39 G N -0.023 108.807 108.800 0.050 0.000 2.443 39 G HA2 -0.193 3.767 3.960 0.001 0.000 0.219 39 G HA3 -0.193 3.767 3.960 0.001 0.000 0.219 39 G C 1.528 176.485 174.900 0.095 0.000 1.131 39 G CA 0.693 45.852 45.100 0.099 0.000 0.775 39 G HN 0.440 nan 8.290 nan 0.000 0.547 40 A N 1.032 123.883 122.820 0.051 0.000 1.930 40 A HA 0.016 4.336 4.320 0.001 0.000 0.215 40 A C 2.248 179.922 177.584 0.150 0.000 1.176 40 A CA 1.465 53.517 52.037 0.025 0.000 0.632 40 A CB -0.303 18.572 19.000 -0.208 0.000 0.819 40 A HN 0.298 nan 8.150 nan 0.000 0.445 41 N N 0.693 119.491 118.700 0.163 0.000 2.188 41 N HA -0.121 4.620 4.740 0.001 0.000 0.184 41 N C 0.955 176.536 175.510 0.118 0.000 1.018 41 N CA 1.489 54.646 53.050 0.178 0.000 0.858 41 N CB -0.331 38.233 38.487 0.128 0.000 0.989 41 N HN 0.420 nan 8.380 nan 0.000 0.426 42 D N 0.687 121.142 120.400 0.093 0.000 2.117 42 D HA -0.002 4.638 4.640 0.001 0.000 0.198 42 D C 1.828 178.181 176.300 0.089 0.000 0.982 42 D CA 0.911 54.958 54.000 0.078 0.000 0.828 42 D CB -0.309 40.532 40.800 0.068 0.000 0.967 42 D HN 0.190 nan 8.370 nan 0.000 0.464 43 A N 0.609 123.492 122.820 0.105 0.000 1.933 43 A HA -0.132 4.188 4.320 0.001 0.000 0.218 43 A C 2.491 180.140 177.584 0.110 0.000 1.175 43 A CA 1.128 53.230 52.037 0.108 0.000 0.628 43 A CB -0.711 18.359 19.000 0.117 0.000 0.814 43 A HN 0.143 nan 8.150 nan 0.000 0.444 44 V N -0.265 119.727 119.914 0.130 0.000 2.358 44 V HA -0.230 3.890 4.120 0.001 0.000 0.246 44 V C 3.047 179.196 176.094 0.092 0.000 1.047 44 V CA 1.898 64.275 62.300 0.129 0.000 1.035 44 V CB -1.121 30.801 31.823 0.166 0.000 0.658 44 V HN 0.617 nan 8.190 nan 0.000 0.452 45 A N -0.748 122.121 122.820 0.082 0.000 1.902 45 A HA -0.187 4.133 4.320 0.001 0.000 0.217 45 A C 2.316 179.932 177.584 0.055 0.000 1.181 45 A CA 1.545 53.617 52.037 0.058 0.000 0.623 45 A CB -0.404 18.626 19.000 0.050 0.000 0.818 45 A HN 0.373 nan 8.150 nan 0.000 0.443 46 K N -0.386 120.051 120.400 0.062 0.000 2.097 46 K HA -0.012 4.308 4.320 0.001 0.000 0.206 46 K C 1.858 178.497 176.600 0.065 0.000 1.049 46 K CA 1.042 57.363 56.287 0.057 0.000 0.933 46 K CB -0.468 32.069 32.500 0.062 0.000 0.717 46 K HN 0.539 nan 8.250 nan 0.000 0.442 47 L N 0.817 122.090 121.223 0.083 0.000 2.141 47 L HA -0.150 4.190 4.340 0.001 0.000 0.209 47 L C 2.166 179.091 176.870 0.092 0.000 1.094 47 L CA 1.099 56.002 54.840 0.106 0.000 0.763 47 L CB -0.212 41.914 42.059 0.110 0.000 0.908 47 L HN 0.200 nan 8.230 nan 0.000 0.437 48 E N -0.207 120.033 120.200 0.067 0.000 2.072 48 E HA -0.272 4.079 4.350 0.001 0.000 0.191 48 E C 1.984 178.602 176.600 0.030 0.000 0.985 48 E CA 1.138 57.568 56.400 0.050 0.000 0.801 48 E CB -0.037 29.687 29.700 0.040 0.000 0.750 48 E HN 0.469 nan 8.360 nan 0.000 0.452 49 E N 0.899 121.113 120.200 0.024 0.000 2.110 49 E HA -0.194 4.156 4.350 0.001 0.000 0.193 49 E C 2.044 178.628 176.600 -0.027 0.000 0.988 49 E CA 0.963 57.365 56.400 0.002 0.000 0.804 49 E CB -0.043 29.661 29.700 0.008 0.000 0.745 49 E HN 0.208 nan 8.360 nan 0.000 0.458 50 A N 1.229 124.029 122.820 -0.033 0.000 1.933 50 A HA -0.161 4.160 4.320 0.001 0.000 0.218 50 A C 2.164 179.605 177.584 -0.238 0.000 1.175 50 A CA 1.347 53.295 52.037 -0.148 0.000 0.628 50 A CB -0.409 18.520 19.000 -0.117 0.000 0.814 50 A HN 0.179 nan 8.150 nan 0.000 0.444 51 R N -0.637 119.825 120.500 -0.063 0.000 2.075 51 R HA -0.057 4.283 4.340 0.001 0.000 0.232 51 R C 2.508 178.790 176.300 -0.030 0.000 1.126 51 R CA 1.160 57.257 56.100 -0.005 0.000 0.963 51 R CB -0.440 29.915 30.300 0.093 0.000 0.858 51 R HN 0.511 nan 8.270 nan 0.000 0.435 52 A N 1.552 124.358 122.820 -0.023 0.000 1.902 52 A HA -0.150 4.170 4.320 0.001 0.000 0.217 52 A C 1.681 179.244 177.584 -0.034 0.000 1.181 52 A CA 1.306 53.332 52.037 -0.019 0.000 0.623 52 A CB -0.145 18.850 19.000 -0.009 0.000 0.818 52 A HN 0.169 nan 8.150 nan 0.000 0.443 53 K N -0.177 120.189 120.400 -0.057 0.000 2.444 53 K HA 0.052 4.372 4.320 0.001 0.000 0.193 53 K C -0.503 176.047 176.600 -0.084 0.000 1.024 53 K CA 0.281 56.532 56.287 -0.060 0.000 1.077 53 K CB 0.202 32.667 32.500 -0.059 0.000 0.833 53 K HN 0.449 nan 8.250 nan 0.000 0.517 54 E N 1.620 121.754 120.200 -0.111 0.000 2.403 54 E HA -0.218 4.132 4.350 0.001 0.000 0.241 54 E C -0.623 175.878 176.600 -0.165 0.000 1.201 54 E CA 1.064 57.392 56.400 -0.120 0.000 0.721 54 E CB -1.448 28.227 29.700 -0.042 0.000 1.245 54 E HN 0.386 nan 8.360 nan 0.000 0.392 55 D N -0.125 120.108 120.400 -0.277 0.000 2.469 55 D HA 0.162 4.802 4.640 0.001 0.000 0.251 55 D C -0.167 175.958 176.300 -0.291 0.000 1.173 55 D CA -0.526 53.352 54.000 -0.203 0.000 0.882 55 D CB 0.521 41.258 40.800 -0.105 0.000 1.129 55 D HN 0.043 nan 8.370 nan 0.000 0.549 56 H N 2.355 121.434 119.070 0.014 0.000 2.524 56 H HA 0.152 4.708 4.556 0.001 0.000 0.297 56 H C 1.238 176.575 175.328 0.015 0.000 1.115 56 H CA 0.135 56.193 56.048 0.016 0.000 1.027 56 H CB 0.350 30.121 29.762 0.016 0.000 1.591 56 H HN 0.421 nan 8.280 nan 0.000 0.543 57 S N -0.485 115.264 115.700 0.081 0.000 2.481 57 S HA -0.003 4.467 4.470 0.001 0.000 0.231 57 S C 1.820 176.455 174.600 0.059 0.000 0.996 57 S CA 0.518 58.753 58.200 0.060 0.000 0.942 57 S CB 0.215 63.434 63.200 0.031 0.000 0.768 57 S HN 0.346 nan 8.310 nan 0.000 0.520 58 A N 0.362 123.223 122.820 0.069 0.000 2.500 58 A HA 0.531 4.852 4.320 0.001 0.000 0.267 58 A C 1.403 179.036 177.584 0.081 0.000 1.290 58 A CA -0.410 51.665 52.037 0.063 0.000 0.928 58 A CB -0.587 18.443 19.000 0.050 0.000 1.066 58 A HN 0.401 nan 8.150 nan 0.000 0.516 59 I N -0.284 120.348 120.570 0.104 0.000 2.185 59 I HA -0.295 3.876 4.170 0.001 0.000 0.246 59 I C 2.127 178.276 176.117 0.052 0.000 1.088 59 I CA 1.721 63.073 61.300 0.087 0.000 1.347 59 I CB -0.066 37.964 38.000 0.050 0.000 1.041 59 I HN 0.504 nan 8.210 nan 0.000 0.415 60 L N -0.803 120.445 121.223 0.041 0.000 2.046 60 L HA -0.206 4.134 4.340 0.001 0.000 0.208 60 L C 2.330 179.223 176.870 0.039 0.000 1.077 60 L CA 1.499 56.358 54.840 0.031 0.000 0.747 60 L CB -0.419 41.653 42.059 0.022 0.000 0.896 60 L HN 0.351 nan 8.230 nan 0.000 0.432 61 L N 0.207 121.456 121.223 0.044 0.000 2.017 61 L HA -0.228 4.113 4.340 0.001 0.000 0.208 61 L C 2.039 178.948 176.870 0.065 0.000 1.073 61 L CA 2.107 56.976 54.840 0.048 0.000 0.745 61 L CB -1.024 41.061 42.059 0.044 0.000 0.894 61 L HN 0.358 nan 8.230 nan 0.000 0.432 62 N N -0.875 117.868 118.700 0.072 0.000 2.069 62 N HA -0.189 4.552 4.740 0.001 0.000 0.191 62 N C 1.522 177.082 175.510 0.084 0.000 1.031 62 N CA 1.288 54.388 53.050 0.084 0.000 0.852 62 N CB -0.067 38.476 38.487 0.094 0.000 1.018 62 N HN 0.373 nan 8.380 nan 0.000 0.423 63 E N 0.969 121.211 120.200 0.069 0.000 2.204 63 E HA -0.144 4.207 4.350 0.001 0.000 0.194 63 E C 1.661 178.308 176.600 0.078 0.000 0.989 63 E CA 0.750 57.187 56.400 0.063 0.000 0.824 63 E CB 0.020 29.743 29.700 0.038 0.000 0.756 63 E HN 0.381 nan 8.360 nan 0.000 0.477 64 K N 0.628 121.076 120.400 0.080 0.000 2.076 64 K HA -0.054 4.266 4.320 0.001 0.000 0.204 64 K C 1.775 178.470 176.600 0.159 0.000 1.051 64 K CA 0.768 57.114 56.287 0.099 0.000 0.949 64 K CB 0.183 32.721 32.500 0.063 0.000 0.726 64 K HN -0.074 nan 8.250 nan 0.000 0.443 65 N N 1.244 120.033 118.700 0.150 0.000 2.142 65 N HA -0.163 4.577 4.740 0.001 0.000 0.186 65 N C 1.687 177.317 175.510 0.201 0.000 1.023 65 N CA 0.801 53.972 53.050 0.202 0.000 0.852 65 N CB -0.326 38.252 38.487 0.152 0.000 0.998 65 N HN 0.121 nan 8.380 nan 0.000 0.424 66 L N 1.225 122.535 121.223 0.144 0.000 1.970 66 L HA -0.093 4.247 4.340 0.001 0.000 0.212 66 L C 2.093 179.027 176.870 0.106 0.000 1.071 66 L CA 1.899 56.807 54.840 0.114 0.000 0.751 66 L CB -1.156 40.961 42.059 0.097 0.000 0.889 66 L HN 0.147 nan 8.230 nan 0.000 0.432 67 A N -1.056 121.839 122.820 0.125 0.000 1.883 67 A HA -0.280 4.041 4.320 0.001 0.000 0.217 67 A C 2.303 179.993 177.584 0.177 0.000 1.186 67 A CA 2.017 54.129 52.037 0.125 0.000 0.624 67 A CB -1.270 17.800 19.000 0.117 0.000 0.822 67 A HN 0.579 nan 8.150 nan 0.000 0.444 68 F N 1.525 121.535 119.950 0.101 0.000 2.075 68 F HA -0.181 4.347 4.527 0.001 0.000 0.297 68 F C 2.128 178.004 175.800 0.127 0.000 1.113 68 F CA 2.150 60.245 58.000 0.158 0.000 1.218 68 F CB -0.291 38.827 39.000 0.197 0.000 0.984 68 F HN 0.229 nan 8.300 nan 0.000 0.472 69 N N 0.575 119.291 118.700 0.027 0.000 2.270 69 N HA -0.133 4.607 4.740 0.001 0.000 0.181 69 N C 1.908 177.321 175.510 -0.162 0.000 1.016 69 N CA 1.159 54.154 53.050 -0.092 0.000 0.870 69 N CB -0.494 38.062 38.487 0.115 0.000 0.979 69 N HN 0.300 nan 8.380 nan 0.000 0.431 70 L N 1.645 122.795 121.223 -0.123 0.000 2.056 70 L HA 0.026 4.366 4.340 0.001 0.000 0.207 70 L C 2.194 178.941 176.870 -0.206 0.000 1.078 70 L CA 1.308 56.036 54.840 -0.187 0.000 0.749 70 L CB -1.037 40.932 42.059 -0.150 0.000 0.901 70 L HN 0.059 nan 8.230 nan 0.000 0.433 71 A N -0.764 121.938 122.820 -0.196 0.000 1.930 71 A HA 0.005 4.325 4.320 0.001 0.000 0.217 71 A C 2.336 179.597 177.584 -0.538 0.000 1.175 71 A CA 1.291 53.182 52.037 -0.244 0.000 0.627 71 A CB -1.401 17.569 19.000 -0.049 0.000 0.815 71 A HN 0.497 nan 8.150 nan 0.000 0.443 72 G N -1.062 107.221 108.800 -0.862 0.000 2.418 72 G HA2 -0.315 3.645 3.960 0.001 0.000 0.217 72 G HA3 -0.315 3.645 3.960 0.001 0.000 0.217 72 G C 1.546 176.024 174.900 -0.704 0.000 1.158 72 G CA 1.476 45.598 45.100 -1.631 0.000 0.771 72 G HN 0.679 nan 8.290 nan 0.000 0.545 73 H N 0.536 119.341 119.070 -0.442 0.000 2.293 73 H HA -0.036 4.521 4.556 0.001 0.000 0.300 73 H C 2.639 177.888 175.328 -0.133 0.000 1.082 73 H CA 1.603 57.587 56.048 -0.108 0.000 1.308 73 H CB -0.558 29.154 29.762 -0.084 0.000 1.375 73 H HN 0.102 nan 8.280 nan 0.000 0.495 74 V N 1.185 120.878 119.914 -0.369 0.000 2.233 74 V HA -0.314 3.806 4.120 0.001 0.000 0.247 74 V C 2.270 178.114 176.094 -0.417 0.000 1.050 74 V CA 2.182 64.253 62.300 -0.381 0.000 1.010 74 V CB -0.617 31.026 31.823 -0.301 0.000 0.637 74 V HN 0.507 nan 8.190 nan 0.000 0.444 75 N N -0.147 118.193 118.700 -0.602 0.000 2.061 75 N HA -0.198 4.542 4.740 0.001 0.000 0.193 75 N C 1.729 176.799 175.510 -0.733 0.000 1.030 75 N CA 1.973 54.467 53.050 -0.926 0.000 0.856 75 N CB -0.583 36.984 38.487 -1.535 0.000 1.023 75 N HN 0.665 nan 8.380 nan 0.000 0.424 76 H N -0.653 118.119 119.070 -0.497 0.000 2.428 76 H HA 0.096 4.652 4.556 0.001 0.000 0.296 76 H C 1.834 177.001 175.328 -0.267 0.000 1.062 76 H CA 1.476 57.238 56.048 -0.477 0.000 1.350 76 H CB -0.149 29.058 29.762 -0.924 0.000 1.403 76 H HN 0.153 nan 8.280 nan 0.000 0.533 77 T N 0.436 115.010 114.554 0.033 0.000 2.720 77 T HA -0.141 4.209 4.350 0.001 0.000 0.268 77 T C 2.042 176.843 174.700 0.168 0.000 1.037 77 T CA 1.379 63.642 62.100 0.271 0.000 1.144 77 T CB -0.194 68.730 68.868 0.094 0.000 0.864 77 T HN 0.260 nan 8.240 nan 0.000 0.444 78 I N -0.010 120.573 120.570 0.021 0.000 2.286 78 I HA -0.107 4.064 4.170 0.001 0.000 0.245 78 I C 2.451 178.653 176.117 0.142 0.000 1.104 78 I CA 0.959 62.288 61.300 0.047 0.000 1.397 78 I CB -0.330 37.648 38.000 -0.036 0.000 1.072 78 I HN 0.453 nan 8.210 nan 0.000 0.417 79 W N 1.581 122.806 121.300 -0.125 0.000 2.318 79 W HA -0.278 4.382 4.660 0.000 0.000 0.313 79 W C 2.047 178.599 176.519 0.055 0.000 1.221 79 W CA 1.625 58.919 57.345 -0.085 0.000 1.266 79 W CB -0.674 28.624 29.460 -0.270 0.000 1.150 79 W HN 0.192 nan 8.180 nan 0.000 0.496 80 W N 0.740 122.182 121.300 0.236 0.000 2.374 80 W HA -0.175 4.485 4.660 0.000 0.000 0.288 80 W C 2.416 179.008 176.519 0.121 0.000 1.218 80 W CA 0.532 57.942 57.345 0.108 0.000 1.245 80 W CB -0.524 29.005 29.460 0.115 0.000 1.126 80 W HN -0.292 nan 8.180 nan 0.000 0.545 81 K N 0.138 120.717 120.400 0.298 0.000 2.167 81 K HA -0.016 4.304 4.320 0.001 0.000 0.203 81 K C 1.145 177.825 176.600 0.134 0.000 1.052 81 K CA 0.902 57.310 56.287 0.202 0.000 0.956 81 K CB -0.765 31.824 32.500 0.149 0.000 0.735 81 K HN 0.371 nan 8.250 nan 0.000 0.451 82 N N 0.264 119.014 118.700 0.083 0.000 2.515 82 N HA 0.009 4.749 4.740 0.001 0.000 0.185 82 N C -0.161 175.270 175.510 -0.131 0.000 1.109 82 N CA -0.025 53.014 53.050 -0.018 0.000 0.903 82 N CB 0.198 38.716 38.487 0.051 0.000 0.969 82 N HN -0.003 nan 8.380 nan 0.000 0.450 83 L N -0.140 121.054 121.223 -0.048 0.000 2.325 83 L HA 0.480 4.820 4.340 0.001 0.000 0.278 83 L C -0.117 176.703 176.870 -0.083 0.000 1.023 83 L CA -0.521 54.233 54.840 -0.144 0.000 0.811 83 L CB 1.890 43.825 42.059 -0.206 0.000 1.249 83 L HN -0.177 nan 8.230 nan 0.000 0.431 84 S N 1.626 117.130 115.700 -0.326 0.000 2.543 84 S HA 0.490 4.961 4.470 0.001 0.000 0.274 84 S C -2.424 171.935 174.600 -0.402 0.000 1.149 84 S CA -0.912 57.075 58.200 -0.355 0.000 0.866 84 S CB 1.975 65.103 63.200 -0.121 0.000 1.111 84 S HN 0.305 nan 8.310 nan 0.000 0.457 85 P HA 0.086 nan 4.420 nan 0.000 0.220 85 P C 0.175 177.403 177.300 -0.120 0.000 1.152 85 P CA 0.881 63.835 63.100 -0.244 0.000 0.812 85 P CB -0.034 31.554 31.700 -0.186 0.000 0.792 86 N N -0.080 118.565 118.700 -0.091 0.000 2.455 86 N HA 0.165 4.906 4.740 0.001 0.000 0.258 86 N C 0.874 176.357 175.510 -0.045 0.000 1.158 86 N CA 0.191 53.216 53.050 -0.042 0.000 0.893 86 N CB 0.320 38.800 38.487 -0.011 0.000 1.173 86 N HN 0.123 nan 8.380 nan 0.000 0.503 87 G N -1.250 107.497 108.800 -0.088 0.000 2.828 87 G HA2 0.704 4.664 3.960 0.001 0.000 0.244 87 G HA3 0.704 4.664 3.960 0.001 0.000 0.244 87 G C 0.356 175.223 174.900 -0.054 0.000 1.365 87 G CA -0.057 44.992 45.100 -0.086 0.000 1.041 87 G HN 0.351 nan 8.290 nan 0.000 0.560 88 G N -1.190 107.591 108.800 -0.032 0.000 2.587 88 G HA2 0.283 4.244 3.960 0.001 0.000 0.212 88 G HA3 0.283 4.244 3.960 0.001 0.000 0.212 88 G C -0.127 174.889 174.900 0.193 0.000 1.327 88 G CA 0.730 45.862 45.100 0.054 0.000 0.898 88 G HN 1.655 nan 8.290 nan 0.000 0.551 89 D N -1.394 119.081 120.400 0.125 0.000 3.563 89 D HA -0.078 4.563 4.640 0.001 0.000 0.237 89 D C 0.444 176.732 176.300 -0.021 0.000 1.680 89 D CA 1.533 55.556 54.000 0.038 0.000 1.151 89 D CB -0.552 40.253 40.800 0.008 0.000 0.751 89 D HN 0.739 nan 8.370 nan 0.000 0.930 90 K N 0.272 120.467 120.400 -0.342 0.000 2.395 90 K HA 0.612 4.933 4.320 0.001 0.000 0.245 90 K C -2.553 173.351 176.600 -1.160 0.000 1.017 90 K CA -1.604 54.108 56.287 -0.959 0.000 0.852 90 K CB 1.931 33.843 32.500 -0.979 0.000 1.311 90 K HN 0.180 nan 8.250 nan 0.000 0.452 91 P HA 0.097 nan 4.420 nan 0.000 0.274 91 P C -0.773 176.160 177.300 -0.612 0.000 1.256 91 P CA -0.216 62.198 63.100 -1.143 0.000 0.795 91 P CB 0.598 31.564 31.700 -1.223 0.000 1.038 92 T N -4.231 110.110 114.554 -0.356 0.000 2.883 92 T HA 0.656 5.006 4.350 0.001 0.000 0.296 92 T C 0.427 175.023 174.700 -0.172 0.000 1.117 92 T CA -0.044 61.911 62.100 -0.242 0.000 1.006 92 T CB 1.314 70.081 68.868 -0.167 0.000 1.191 92 T HN 0.762 nan 8.240 nan 0.000 0.508 93 G N 0.990 109.710 108.800 -0.133 0.000 2.566 93 G HA2 -0.295 3.665 3.960 0.001 0.000 0.280 93 G HA3 -0.295 3.665 3.960 0.001 0.000 0.280 93 G C 0.680 175.526 174.900 -0.090 0.000 1.225 93 G CA 0.741 45.787 45.100 -0.090 0.000 0.966 93 G HN 0.951 nan 8.290 nan 0.000 0.560 94 E N -0.656 119.518 120.200 -0.044 0.000 2.070 94 E HA -0.175 4.176 4.350 0.001 0.000 0.197 94 E C 2.713 179.225 176.600 -0.147 0.000 1.004 94 E CA 1.615 58.006 56.400 -0.016 0.000 0.805 94 E CB -0.161 29.603 29.700 0.107 0.000 0.744 94 E HN 0.367 nan 8.360 nan 0.000 0.451 95 L N 0.887 121.963 121.223 -0.245 0.000 2.012 95 L HA -0.165 4.175 4.340 0.001 0.000 0.210 95 L C 2.239 178.898 176.870 -0.352 0.000 1.073 95 L CA 2.141 56.698 54.840 -0.472 0.000 0.748 95 L CB -0.743 41.118 42.059 -0.331 0.000 0.891 95 L HN 0.044 nan 8.230 nan 0.000 0.431 96 A N -0.786 121.861 122.820 -0.289 0.000 1.940 96 A HA -0.150 4.171 4.320 0.001 0.000 0.219 96 A C 2.402 179.879 177.584 -0.177 0.000 1.176 96 A CA 1.982 53.853 52.037 -0.276 0.000 0.631 96 A CB -1.051 17.768 19.000 -0.301 0.000 0.814 96 A HN 0.580 nan 8.150 nan 0.000 0.446 97 A N -0.478 122.256 122.820 -0.144 0.000 1.898 97 A HA 0.325 4.645 4.320 0.001 0.000 0.214 97 A C 2.489 180.030 177.584 -0.072 0.000 1.183 97 A CA 1.613 53.600 52.037 -0.084 0.000 0.622 97 A CB -0.954 18.012 19.000 -0.056 0.000 0.824 97 A HN 0.990 nan 8.150 nan 0.000 0.444 98 A N 0.221 122.968 122.820 -0.122 0.000 1.883 98 A HA -0.138 4.182 4.320 0.001 0.000 0.217 98 A C 2.118 179.665 177.584 -0.061 0.000 1.186 98 A CA 1.686 53.663 52.037 -0.100 0.000 0.624 98 A CB -0.654 18.180 19.000 -0.277 0.000 0.822 98 A HN 0.478 nan 8.150 nan 0.000 0.444 99 I N -0.405 120.105 120.570 -0.101 0.000 2.226 99 I HA -0.260 3.910 4.170 0.001 0.000 0.245 99 I C 2.932 179.126 176.117 0.128 0.000 1.100 99 I CA 1.033 62.351 61.300 0.029 0.000 1.374 99 I CB -0.242 37.667 38.000 -0.152 0.000 1.057 99 I HN 0.361 nan 8.210 nan 0.000 0.413 100 A N 0.102 122.950 122.820 0.046 0.000 1.972 100 A HA -0.268 4.053 4.320 0.001 0.000 0.219 100 A C 2.105 179.717 177.584 0.047 0.000 1.169 100 A CA 2.035 54.111 52.037 0.066 0.000 0.635 100 A CB -0.545 18.464 19.000 0.015 0.000 0.810 100 A HN 0.509 nan 8.150 nan 0.000 0.446 101 D N 0.173 120.579 120.400 0.011 0.000 2.123 101 D HA 0.009 4.650 4.640 0.001 0.000 0.200 101 D C 1.922 178.188 176.300 -0.057 0.000 0.976 101 D CA 1.446 55.440 54.000 -0.009 0.000 0.831 101 D CB -0.180 40.620 40.800 -0.000 0.000 0.974 101 D HN 0.300 nan 8.370 nan 0.000 0.469 102 A N -1.009 121.736 122.820 -0.124 0.000 2.021 102 A HA 0.069 4.389 4.320 0.001 0.000 0.216 102 A C 1.484 178.696 177.584 -0.619 0.000 1.163 102 A CA 0.542 52.343 52.037 -0.393 0.000 0.676 102 A CB -0.441 18.224 19.000 -0.558 0.000 0.818 102 A HN 0.270 nan 8.150 nan 0.000 0.453 103 F N -2.173 117.812 119.950 0.058 0.000 2.728 103 F HA 0.425 4.953 4.527 0.000 0.000 0.314 103 F C 1.813 177.646 175.800 0.056 0.000 1.094 103 F CA 0.431 58.480 58.000 0.082 0.000 1.217 103 F CB 0.708 39.807 39.000 0.164 0.000 1.056 103 F HN 0.366 nan 8.300 nan 0.000 0.577 104 G N 0.506 109.396 108.800 0.149 0.000 3.211 104 G HA2 -0.168 3.792 3.960 0.001 0.000 0.206 104 G HA3 -0.168 3.792 3.960 0.001 0.000 0.206 104 G C 0.249 175.208 174.900 0.099 0.000 1.418 104 G CA 0.042 45.203 45.100 0.101 0.000 0.958 104 G HN 0.753 nan 8.290 nan 0.000 0.567 105 S N -1.138 114.644 115.700 0.136 0.000 2.643 105 S HA 0.656 5.126 4.470 0.001 0.000 0.270 105 S C 0.401 175.091 174.600 0.151 0.000 1.166 105 S CA 0.448 58.716 58.200 0.113 0.000 0.815 105 S CB 1.200 64.442 63.200 0.070 0.000 1.139 105 S HN 1.343 nan 8.310 nan 0.000 0.472 106 F N 1.708 121.645 119.950 -0.021 0.000 2.095 106 F HA -0.037 4.490 4.527 0.001 0.000 0.298 106 F C 1.886 177.670 175.800 -0.026 0.000 1.104 106 F CA 2.293 60.268 58.000 -0.042 0.000 1.232 106 F CB -0.537 38.369 39.000 -0.156 0.000 0.987 106 F HN 0.708 nan 8.300 nan 0.000 0.475 107 D N 0.290 120.643 120.400 -0.078 0.000 2.149 107 D HA -0.184 4.456 4.640 0.001 0.000 0.198 107 D C 2.165 178.345 176.300 -0.200 0.000 0.990 107 D CA 1.359 55.233 54.000 -0.209 0.000 0.839 107 D CB -0.272 40.478 40.800 -0.083 0.000 0.948 107 D HN 0.375 nan 8.370 nan 0.000 0.460 108 K N -0.187 120.172 120.400 -0.067 0.000 2.148 108 K HA -0.103 4.217 4.320 0.001 0.000 0.204 108 K C 1.973 178.547 176.600 -0.045 0.000 1.050 108 K CA 0.419 56.696 56.287 -0.017 0.000 0.942 108 K CB -0.159 32.383 32.500 0.069 0.000 0.724 108 K HN 0.131 nan 8.250 nan 0.000 0.446 109 F N 1.550 121.340 119.950 -0.267 0.000 2.206 109 F HA -0.068 4.460 4.527 0.001 0.000 0.298 109 F C 2.172 177.716 175.800 -0.428 0.000 1.090 109 F CA 1.129 58.823 58.000 -0.510 0.000 1.323 109 F CB -0.056 38.544 39.000 -0.666 0.000 1.028 109 F HN -0.215 nan 8.300 nan 0.000 0.492 110 R N 0.309 120.295 120.500 -0.856 0.000 2.081 110 R HA -0.078 4.262 4.340 0.001 0.000 0.235 110 R C 2.412 178.491 176.300 -0.368 0.000 1.131 110 R CA 1.253 56.801 56.100 -0.919 0.000 0.960 110 R CB -0.609 28.951 30.300 -1.234 0.000 0.856 110 R HN 0.419 nan 8.270 nan 0.000 0.436 111 A N 0.141 122.800 122.820 -0.267 0.000 1.969 111 A HA -0.194 4.127 4.320 0.001 0.000 0.218 111 A C 2.006 179.578 177.584 -0.020 0.000 1.169 111 A CA 1.221 53.203 52.037 -0.092 0.000 0.635 111 A CB -0.419 18.531 19.000 -0.083 0.000 0.810 111 A HN 0.463 nan 8.150 nan 0.000 0.445 112 Q N -1.757 117.995 119.800 -0.080 0.000 2.083 112 Q HA -0.140 4.200 4.340 0.001 0.000 0.198 112 Q C 1.849 177.835 176.000 -0.023 0.000 0.969 112 Q CA 1.474 57.259 55.803 -0.030 0.000 0.838 112 Q CB -0.229 28.509 28.738 0.000 0.000 0.900 112 Q HN 0.620 nan 8.270 nan 0.000 0.436 113 F N 0.432 120.220 119.950 -0.270 0.000 2.134 113 F HA -0.231 4.296 4.527 0.001 0.000 0.299 113 F C 2.229 178.002 175.800 -0.045 0.000 1.097 113 F CA 2.154 60.039 58.000 -0.192 0.000 1.264 113 F CB -0.259 38.544 39.000 -0.328 0.000 1.001 113 F HN 0.301 nan 8.300 nan 0.000 0.479 114 H N -0.419 118.738 119.070 0.143 0.000 2.421 114 H HA -0.027 4.530 4.556 0.001 0.000 0.298 114 H C 2.071 177.376 175.328 -0.037 0.000 1.087 114 H CA 1.465 57.564 56.048 0.085 0.000 1.330 114 H CB -0.157 29.685 29.762 0.134 0.000 1.388 114 H HN 0.238 nan 8.280 nan 0.000 0.526 115 A N 0.421 123.230 122.820 -0.018 0.000 1.930 115 A HA 0.103 4.423 4.320 0.001 0.000 0.215 115 A C 2.525 180.028 177.584 -0.135 0.000 1.176 115 A CA 1.078 53.071 52.037 -0.072 0.000 0.632 115 A CB -1.030 17.971 19.000 0.001 0.000 0.819 115 A HN 0.568 nan 8.150 nan 0.000 0.445 116 A N -0.011 122.720 122.820 -0.148 0.000 1.930 116 A HA 0.197 4.518 4.320 0.001 0.000 0.217 116 A C 2.443 179.894 177.584 -0.221 0.000 1.175 116 A CA 1.907 53.848 52.037 -0.159 0.000 0.627 116 A CB -0.855 18.039 19.000 -0.178 0.000 0.815 116 A HN 0.960 nan 8.150 nan 0.000 0.443 117 A N -0.419 122.195 122.820 -0.344 0.000 1.929 117 A HA -0.034 4.287 4.320 0.001 0.000 0.216 117 A C 2.269 179.669 177.584 -0.307 0.000 1.176 117 A CA 2.180 54.000 52.037 -0.362 0.000 0.628 117 A CB -1.042 17.681 19.000 -0.463 0.000 0.816 117 A HN 0.769 nan 8.150 nan 0.000 0.444 118 T N -3.314 111.032 114.554 -0.348 0.000 3.107 118 T HA 0.053 4.404 4.350 0.001 0.000 0.249 118 T C 1.103 175.692 174.700 -0.186 0.000 1.096 118 T CA 1.254 63.175 62.100 -0.299 0.000 1.012 118 T CB -0.458 68.169 68.868 -0.403 0.000 0.977 118 T HN 0.492 nan 8.240 nan 0.000 0.527 119 T N -0.517 113.948 114.554 -0.149 0.000 3.129 119 T HA 0.408 4.759 4.350 0.001 0.000 0.267 119 T C 0.389 175.034 174.700 -0.092 0.000 1.018 119 T CA -0.439 61.601 62.100 -0.100 0.000 0.903 119 T CB -0.409 68.417 68.868 -0.069 0.000 1.067 119 T HN 0.183 nan 8.240 nan 0.000 0.549 120 V N 2.213 122.065 119.914 -0.104 0.000 2.763 120 V HA 0.127 4.247 4.120 0.001 0.000 0.306 120 V C 0.433 176.427 176.094 -0.166 0.000 1.059 120 V CA -0.020 62.209 62.300 -0.118 0.000 1.138 120 V CB 0.503 32.265 31.823 -0.103 0.000 0.940 120 V HN 0.517 nan 8.190 nan 0.000 0.489 121 Q N 3.250 122.907 119.800 -0.238 0.000 2.730 121 Q HA 0.561 4.902 4.340 0.001 0.000 0.244 121 Q C 0.533 176.373 176.000 -0.267 0.000 1.176 121 Q CA 0.333 56.004 55.803 -0.220 0.000 1.024 121 Q CB 1.137 29.743 28.738 -0.220 0.000 1.215 121 Q HN 1.115 nan 8.270 nan 0.000 0.542 122 G N 0.169 108.819 108.800 -0.250 0.000 2.270 122 G HA2 -0.129 3.831 3.960 0.001 0.000 0.268 122 G HA3 -0.129 3.831 3.960 0.001 0.000 0.268 122 G C -0.865 173.806 174.900 -0.382 0.000 1.312 122 G CA -1.051 43.868 45.100 -0.302 0.000 1.050 122 G HN 0.280 nan 8.290 nan 0.000 0.474 123 S N 0.015 115.363 115.700 -0.585 0.000 2.580 123 S HA 0.713 5.184 4.470 0.001 0.000 0.274 123 S C 0.716 174.985 174.600 -0.553 0.000 1.329 123 S CA 0.848 58.455 58.200 -0.988 0.000 1.036 123 S CB 1.003 62.984 63.200 -2.032 0.000 0.919 123 S HN 2.065 nan 8.310 nan 0.000 0.515 124 G N 0.693 109.281 108.800 -0.353 0.000 2.340 124 G HA2 0.528 4.488 3.960 0.001 0.000 0.299 124 G HA3 0.528 4.488 3.960 0.001 0.000 0.299 124 G C -2.511 172.414 174.900 0.042 0.000 1.291 124 G CA -0.850 44.300 45.100 0.085 0.000 0.841 124 G HN 0.579 nan 8.290 nan 0.000 0.500 125 W N -0.980 120.344 121.300 0.041 0.000 3.042 125 W HA 0.742 5.402 4.660 0.001 0.000 0.342 125 W C -0.039 176.388 176.519 -0.153 0.000 1.240 125 W CA -0.256 57.044 57.345 -0.074 0.000 1.166 125 W CB 2.095 31.519 29.460 -0.061 0.000 1.469 125 W HN 0.937 nan 8.180 nan 0.000 0.579 126 A N 1.154 123.940 122.820 -0.056 0.000 2.324 126 A HA 0.977 5.297 4.320 0.001 0.000 0.330 126 A C -1.032 176.430 177.584 -0.203 0.000 1.165 126 A CA -0.498 51.303 52.037 -0.395 0.000 0.813 126 A CB 0.902 19.306 19.000 -0.993 0.000 1.197 126 A HN 1.048 nan 8.150 nan 0.000 0.484 127 A N 1.549 124.352 122.820 -0.029 0.000 2.455 127 A HA 0.626 4.946 4.320 0.001 0.000 0.300 127 A C -1.315 176.540 177.584 0.451 0.000 1.040 127 A CA -0.443 51.738 52.037 0.239 0.000 0.697 127 A CB 1.169 20.240 19.000 0.118 0.000 1.265 127 A HN 1.556 nan 8.150 nan 0.000 0.407 128 L N 2.632 124.213 121.223 0.597 0.000 2.257 128 L HA 0.765 5.106 4.340 0.001 0.000 0.290 128 L C 0.340 177.490 176.870 0.468 0.000 1.044 128 L CA 0.446 55.641 54.840 0.592 0.000 0.810 128 L CB 0.893 43.319 42.059 0.613 0.000 1.193 128 L HN 0.883 nan 8.230 nan 0.000 0.425 129 G N 4.048 113.158 108.800 0.517 0.000 2.658 129 G HA2 0.341 4.301 3.960 0.001 0.000 0.292 129 G HA3 0.341 4.301 3.960 0.001 0.000 0.292 129 G C -2.200 173.035 174.900 0.560 0.000 1.320 129 G CA -0.645 44.748 45.100 0.488 0.000 0.933 129 G HN 0.655 nan 8.290 nan 0.000 0.476 130 W N 2.055 123.512 121.300 0.261 0.000 2.417 130 W HA 0.462 5.123 4.660 0.001 0.000 0.315 130 W C -1.449 175.183 176.519 0.187 0.000 1.045 130 W CA -0.693 56.786 57.345 0.223 0.000 1.221 130 W CB 1.897 31.459 29.460 0.169 0.000 1.309 130 W HN 0.468 nan 8.180 nan 0.000 0.453 131 D N 3.946 124.098 120.400 -0.414 0.000 2.352 131 D HA 0.047 4.687 4.640 0.001 0.000 0.245 131 D C 1.541 177.399 176.300 -0.737 0.000 1.224 131 D CA 0.242 54.000 54.000 -0.404 0.000 0.879 131 D CB 1.450 42.110 40.800 -0.234 0.000 1.057 131 D HN 0.396 nan 8.370 nan 0.000 0.491 132 T N 1.816 116.127 114.554 -0.405 0.000 2.833 132 T HA -0.204 4.147 4.350 0.001 0.000 0.269 132 T C 1.794 176.395 174.700 -0.166 0.000 1.054 132 T CA 0.403 62.366 62.100 -0.228 0.000 1.135 132 T CB -0.147 68.724 68.868 0.005 0.000 0.869 132 T HN 0.338 nan 8.240 nan 0.000 0.466 133 L N 2.185 123.321 121.223 -0.144 0.000 1.988 133 L HA 0.304 4.644 4.340 0.001 0.000 0.207 133 L C 2.420 179.222 176.870 -0.113 0.000 1.071 133 L CA 2.163 56.948 54.840 -0.092 0.000 0.744 133 L CB -1.115 40.908 42.059 -0.060 0.000 0.893 133 L HN 0.392 nan 8.230 nan 0.000 0.433 134 G N -1.747 106.956 108.800 -0.162 0.000 3.189 134 G HA2 0.014 3.974 3.960 0.001 0.000 0.225 134 G HA3 0.014 3.974 3.960 0.001 0.000 0.225 134 G C 0.245 175.008 174.900 -0.227 0.000 1.159 134 G CA 0.236 45.247 45.100 -0.148 0.000 0.763 134 G HN 0.643 nan 8.290 nan 0.000 0.549 135 N N -0.174 118.289 118.700 -0.395 0.000 2.727 135 N HA -0.179 4.562 4.740 0.001 0.000 0.249 135 N C -0.357 174.749 175.510 -0.674 0.000 1.048 135 N CA 0.915 53.617 53.050 -0.580 0.000 0.714 135 N CB -0.714 37.734 38.487 -0.064 0.000 0.959 135 N HN 0.492 nan 8.380 nan 0.000 0.544 136 K N 0.147 120.085 120.400 -0.769 0.000 2.395 136 K HA 0.570 4.890 4.320 0.001 0.000 0.247 136 K C -0.503 175.980 176.600 -0.195 0.000 0.973 136 K CA -0.881 55.204 56.287 -0.336 0.000 0.828 136 K CB 2.122 34.509 32.500 -0.188 0.000 1.272 136 K HN -0.045 nan 8.250 nan 0.000 0.439 137 L N 3.177 124.492 121.223 0.154 0.000 2.276 137 L HA 0.446 4.786 4.340 0.001 0.000 0.286 137 L C -0.859 176.096 176.870 0.142 0.000 1.061 137 L CA -0.552 54.497 54.840 0.348 0.000 0.807 137 L CB 0.516 42.791 42.059 0.359 0.000 1.177 137 L HN 0.378 nan 8.230 nan 0.000 0.429 138 L N 4.419 125.783 121.223 0.234 0.000 2.350 138 L HA 0.576 4.916 4.340 0.001 0.000 0.260 138 L C -0.704 176.211 176.870 0.075 0.000 1.015 138 L CA -0.686 54.185 54.840 0.052 0.000 0.821 138 L CB 2.856 44.742 42.059 -0.287 0.000 1.370 138 L HN 0.444 nan 8.230 nan 0.000 0.416 139 I N 0.921 121.480 120.570 -0.018 0.000 2.412 139 I HA 0.404 4.574 4.170 0.001 0.000 0.296 139 I C -1.107 174.774 176.117 -0.394 0.000 0.987 139 I CA -0.232 61.083 61.300 0.025 0.000 1.180 139 I CB 1.412 39.521 38.000 0.182 0.000 1.340 139 I HN 0.251 nan 8.210 nan 0.000 0.455 140 F N 3.532 123.564 119.950 0.137 0.000 2.546 140 F HA 0.436 4.964 4.527 0.001 0.000 0.320 140 F C 0.096 175.914 175.800 0.030 0.000 1.076 140 F CA -0.653 57.396 58.000 0.082 0.000 0.928 140 F CB 1.652 40.702 39.000 0.083 0.000 1.189 140 F HN 0.326 nan 8.300 nan 0.000 0.465 141 Q N 2.522 122.456 119.800 0.224 0.000 2.372 141 Q HA 0.584 4.924 4.340 0.001 0.000 0.259 141 Q C -1.598 174.510 176.000 0.179 0.000 0.993 141 Q CA -0.568 55.327 55.803 0.154 0.000 0.854 141 Q CB 1.491 30.322 28.738 0.154 0.000 1.231 141 Q HN 0.574 nan 8.270 nan 0.000 0.462 142 V N 4.798 124.857 119.914 0.242 0.000 2.481 142 V HA 0.267 4.387 4.120 0.001 0.000 0.286 142 V C -0.624 175.747 176.094 0.460 0.000 1.042 142 V CA -0.656 61.825 62.300 0.302 0.000 0.928 142 V CB 0.657 32.658 31.823 0.296 0.000 0.986 142 V HN 0.625 nan 8.190 nan 0.000 0.462 143 Y N 2.921 123.351 120.300 0.216 0.000 2.320 143 Y HA 0.390 4.940 4.550 0.001 0.000 0.334 143 Y C 0.923 176.939 175.900 0.193 0.000 1.055 143 Y CA -1.164 57.010 58.100 0.123 0.000 1.143 143 Y CB 0.546 39.042 38.460 0.060 0.000 1.193 143 Y HN 0.857 nan 8.280 nan 0.000 0.477 144 D N 0.261 120.828 120.400 0.278 0.000 4.134 144 D HA -0.323 4.318 4.640 0.001 0.000 0.141 144 D C 0.903 177.549 176.300 0.577 0.000 0.779 144 D CA 2.147 56.348 54.000 0.334 0.000 1.126 144 D CB -0.554 40.446 40.800 0.333 0.000 0.523 144 D HN 0.764 nan 8.370 nan 0.000 0.513 145 H N -0.323 119.122 119.070 0.625 0.000 3.266 145 H HA 0.123 4.680 4.556 0.001 0.000 0.246 145 H C 1.172 176.642 175.328 0.236 0.000 0.998 145 H CA 0.876 57.128 56.048 0.341 0.000 1.152 145 H CB 0.426 30.190 29.762 0.002 0.000 1.466 145 H HN 0.409 nan 8.280 nan 0.000 0.481 146 Q N 1.321 121.368 119.800 0.411 0.000 2.157 146 Q HA 0.248 4.588 4.340 0.001 0.000 0.229 146 Q C -0.547 175.474 176.000 0.035 0.000 0.827 146 Q CA -0.142 55.843 55.803 0.304 0.000 1.055 146 Q CB 0.471 29.345 28.738 0.228 0.000 1.157 146 Q HN -0.011 nan 8.270 nan 0.000 0.482 147 T N 1.299 115.897 114.554 0.073 0.000 2.906 147 T HA 0.418 4.768 4.350 0.001 0.000 0.295 147 T C -0.452 174.054 174.700 -0.323 0.000 1.061 147 T CA -0.390 61.589 62.100 -0.203 0.000 1.000 147 T CB 1.142 70.025 68.868 0.024 0.000 1.103 147 T HN 0.285 nan 8.240 nan 0.000 0.486 148 N N 0.794 119.197 118.700 -0.496 0.000 2.862 148 N HA -0.131 4.610 4.740 0.001 0.000 0.246 148 N C -1.011 174.411 175.510 -0.146 0.000 1.101 148 N CA 0.901 53.694 53.050 -0.429 0.000 0.679 148 N CB -1.546 36.420 38.487 -0.867 0.000 0.986 148 N HN 0.654 nan 8.380 nan 0.000 0.557 149 F N -2.864 116.947 119.950 -0.231 0.000 2.770 149 F HA 0.807 5.334 4.527 0.001 0.000 0.313 149 F C -2.579 173.026 175.800 -0.325 0.000 1.154 149 F CA -1.640 56.121 58.000 -0.398 0.000 0.923 149 F CB 0.100 38.740 39.000 -0.601 0.000 1.301 149 F HN -0.190 nan 8.300 nan 0.000 0.449 150 P HA 0.540 nan 4.420 nan 0.000 0.280 150 P C -0.955 176.335 177.300 -0.016 0.000 1.272 150 P CA -0.597 62.442 63.100 -0.101 0.000 0.819 150 P CB 1.307 32.967 31.700 -0.066 0.000 1.122 151 L N 0.190 121.395 121.223 -0.030 0.000 2.452 151 L HA 0.337 4.677 4.340 0.001 0.000 0.267 151 L C 1.192 178.067 176.870 0.009 0.000 1.188 151 L CA 0.468 55.310 54.840 0.004 0.000 0.821 151 L CB -0.112 41.941 42.059 -0.012 0.000 1.102 151 L HN 0.712 nan 8.230 nan 0.000 0.470 152 A N 2.198 125.032 122.820 0.024 0.000 3.172 152 A HA -0.175 4.145 4.320 0.001 0.000 0.263 152 A C 0.358 177.960 177.584 0.030 0.000 1.215 152 A CA 0.454 52.506 52.037 0.025 0.000 1.065 152 A CB -2.003 17.007 19.000 0.016 0.000 1.148 152 A HN 0.377 nan 8.150 nan 0.000 0.904 153 I N 0.466 121.040 120.570 0.008 0.000 2.575 153 I HA 0.307 4.477 4.170 0.001 0.000 0.285 153 I C 0.588 176.736 176.117 0.051 0.000 1.085 153 I CA 0.044 61.353 61.300 0.016 0.000 1.403 153 I CB 1.364 39.292 38.000 -0.120 0.000 1.409 153 I HN 0.074 nan 8.210 nan 0.000 0.557 154 V N 8.216 128.227 119.914 0.161 0.000 2.347 154 V HA 0.278 4.398 4.120 0.001 0.000 0.280 154 V C -2.063 174.125 176.094 0.157 0.000 1.021 154 V CA -1.622 60.767 62.300 0.147 0.000 0.847 154 V CB 1.493 33.451 31.823 0.226 0.000 0.990 154 V HN 0.618 nan 8.190 nan 0.000 0.444 155 P HA 0.258 nan 4.420 nan 0.000 0.276 155 P C 0.122 177.495 177.300 0.121 0.000 1.235 155 P CA 0.015 63.151 63.100 0.060 0.000 0.772 155 P CB 1.586 33.235 31.700 -0.084 0.000 0.871 156 L N 1.842 123.181 121.223 0.193 0.000 2.515 156 L HA 0.314 4.654 4.340 0.001 0.000 0.202 156 L C 0.638 177.622 176.870 0.190 0.000 1.056 156 L CA 0.308 55.270 54.840 0.204 0.000 0.847 156 L CB -0.037 42.184 42.059 0.270 0.000 1.131 156 L HN 0.265 nan 8.230 nan 0.000 0.484 157 L N 0.612 121.984 121.223 0.248 0.000 2.431 157 L HA 0.642 4.982 4.340 0.001 0.000 0.266 157 L C -1.361 175.732 176.870 0.372 0.000 0.978 157 L CA -0.408 54.588 54.840 0.260 0.000 0.822 157 L CB 1.993 44.199 42.059 0.245 0.000 1.310 157 L HN -0.122 nan 8.230 nan 0.000 0.409 158 L N 4.703 126.162 121.223 0.394 0.000 2.409 158 L HA 0.609 4.949 4.340 0.001 0.000 0.262 158 L C -1.541 175.641 176.870 0.521 0.000 0.992 158 L CA -0.920 54.169 54.840 0.417 0.000 0.817 158 L CB 2.349 44.525 42.059 0.196 0.000 1.350 158 L HN 0.507 nan 8.230 nan 0.000 0.411 159 L N 2.071 123.473 121.223 0.297 0.000 2.343 159 L HA 0.454 4.794 4.340 0.001 0.000 0.278 159 L C -0.642 176.066 176.870 -0.270 0.000 0.996 159 L CA -0.185 54.558 54.840 -0.161 0.000 0.831 159 L CB 1.321 42.999 42.059 -0.635 0.000 1.232 159 L HN 0.400 nan 8.230 nan 0.000 0.413 160 D N 5.285 125.160 120.400 -0.875 0.000 2.363 160 D HA 0.097 4.738 4.640 0.001 0.000 0.263 160 D C 0.397 176.261 176.300 -0.727 0.000 1.258 160 D CA 0.139 53.189 54.000 -1.583 0.000 0.907 160 D CB 0.736 40.349 40.800 -1.979 0.000 1.107 160 D HN 0.456 nan 8.370 nan 0.000 0.495 161 M N 3.129 122.377 119.600 -0.587 0.000 2.475 161 M HA 0.138 4.618 4.480 0.001 0.000 0.283 161 M C -0.660 175.572 176.300 -0.113 0.000 1.165 161 M CA -0.530 54.657 55.300 -0.189 0.000 0.976 161 M CB -0.656 31.841 32.600 -0.171 0.000 1.428 161 M HN 0.327 nan 8.290 nan 0.000 0.495 162 W N 1.554 122.472 121.300 -0.638 0.000 2.170 162 W HA 0.133 4.793 4.660 0.001 0.000 0.336 162 W C 1.512 177.586 176.519 -0.740 0.000 1.283 162 W CA 0.002 56.950 57.345 -0.662 0.000 1.224 162 W CB 0.422 29.311 29.460 -0.952 0.000 1.132 162 W HN 0.321 nan 8.180 nan 0.000 0.571 163 E N 0.573 120.492 120.200 -0.468 0.000 2.114 163 E HA -0.345 4.006 4.350 0.001 0.000 0.199 163 E C 1.984 178.111 176.600 -0.787 0.000 1.008 163 E CA 2.039 57.979 56.400 -0.767 0.000 0.810 163 E CB -0.391 29.046 29.700 -0.438 0.000 0.739 163 E HN 0.652 nan 8.360 nan 0.000 0.456 164 H N -0.504 118.332 119.070 -0.390 0.000 2.518 164 H HA 0.060 4.616 4.556 0.001 0.000 0.292 164 H C 1.808 176.812 175.328 -0.540 0.000 1.068 164 H CA 0.829 56.631 56.048 -0.410 0.000 1.275 164 H CB -0.057 29.399 29.762 -0.510 0.000 1.375 164 H HN 0.154 nan 8.280 nan 0.000 0.563 165 A N 1.016 123.471 122.820 -0.609 0.000 2.066 165 A HA 0.022 4.342 4.320 0.001 0.000 0.218 165 A C 1.634 178.960 177.584 -0.429 0.000 1.157 165 A CA 1.042 52.780 52.037 -0.497 0.000 0.670 165 A CB -0.553 18.157 19.000 -0.484 0.000 0.804 165 A HN 0.637 nan 8.150 nan 0.000 0.453 166 F N -6.670 112.960 119.950 -0.533 0.000 2.964 166 F HA 0.352 4.879 4.527 0.001 0.000 0.371 166 F C 1.397 177.132 175.800 -0.109 0.000 1.026 166 F CA -0.705 57.012 58.000 -0.472 0.000 1.106 166 F CB -0.185 38.174 39.000 -1.068 0.000 1.135 166 F HN -0.012 nan 8.300 nan 0.000 0.557 167 Y N 1.908 121.862 120.300 -0.577 0.000 2.096 167 Y HA -0.274 4.277 4.550 0.001 0.000 0.278 167 Y C 2.265 178.133 175.900 -0.054 0.000 1.192 167 Y CA 2.688 60.619 58.100 -0.283 0.000 1.143 167 Y CB -0.298 37.942 38.460 -0.366 0.000 0.963 167 Y HN 0.169 nan 8.280 nan 0.000 0.505 168 L N -0.479 120.810 121.223 0.110 0.000 2.079 168 L HA -0.280 4.061 4.340 0.001 0.000 0.210 168 L C 2.503 179.386 176.870 0.022 0.000 1.081 168 L CA 1.952 56.845 54.840 0.088 0.000 0.752 168 L CB -0.446 41.658 42.059 0.075 0.000 0.896 168 L HN 0.371 nan 8.230 nan 0.000 0.433 169 Q N -0.971 118.837 119.800 0.013 0.000 2.178 169 Q HA -0.116 4.224 4.340 0.001 0.000 0.195 169 Q C 1.667 177.539 176.000 -0.214 0.000 0.960 169 Q CA 1.043 56.779 55.803 -0.113 0.000 0.843 169 Q CB 0.055 28.715 28.738 -0.129 0.000 0.927 169 Q HN 0.478 nan 8.270 nan 0.000 0.487 170 Y N 0.139 120.458 120.300 0.032 0.000 2.458 170 Y HA 0.258 4.808 4.550 0.001 0.000 0.256 170 Y C 0.615 176.450 175.900 -0.108 0.000 1.159 170 Y CA -0.161 57.953 58.100 0.023 0.000 1.261 170 Y CB 0.581 39.106 38.460 0.110 0.000 1.119 170 Y HN 0.055 nan 8.280 nan 0.000 0.524 171 K N 0.344 120.617 120.400 -0.211 0.000 1.867 171 K HA -0.331 3.989 4.320 0.001 0.000 0.140 171 K C 1.000 177.161 176.600 -0.730 0.000 1.408 171 K CA 1.804 57.622 56.287 -0.781 0.000 0.461 171 K CB -1.227 31.073 32.500 -0.333 0.000 0.594 171 K HN 0.435 nan 8.250 nan 0.000 0.888 172 N N 0.945 119.429 118.700 -0.361 0.000 2.515 172 N HA -0.039 4.701 4.740 0.001 0.000 0.185 172 N C 0.087 175.620 175.510 0.038 0.000 1.109 172 N CA 1.016 54.050 53.050 -0.028 0.000 0.903 172 N CB 0.080 38.605 38.487 0.064 0.000 0.969 172 N HN 0.174 nan 8.380 nan 0.000 0.450 173 V N 3.088 123.014 119.914 0.022 0.000 2.054 173 V HA 0.005 4.125 4.120 0.001 0.000 0.243 173 V C 1.817 177.856 176.094 -0.091 0.000 1.480 173 V CA -0.239 62.069 62.300 0.014 0.000 1.440 173 V CB -0.572 31.293 31.823 0.070 0.000 1.489 173 V HN 0.394 nan 8.190 nan 0.000 0.502 174 K N 2.321 122.579 120.400 -0.236 0.000 2.209 174 K HA -0.140 4.180 4.320 0.001 0.000 0.204 174 K C 1.774 178.160 176.600 -0.357 0.000 1.048 174 K CA 1.734 57.666 56.287 -0.591 0.000 0.940 174 K CB -0.404 31.658 32.500 -0.730 0.000 0.729 174 K HN 0.580 nan 8.250 nan 0.000 0.451 175 V N -0.024 119.787 119.914 -0.173 0.000 2.515 175 V HA -0.200 3.921 4.120 0.001 0.000 0.250 175 V C 1.423 177.510 176.094 -0.012 0.000 1.058 175 V CA 1.949 64.224 62.300 -0.042 0.000 1.064 175 V CB -0.453 31.416 31.823 0.076 0.000 0.675 175 V HN 0.106 nan 8.190 nan 0.000 0.461 176 D N 0.114 120.481 120.400 -0.056 0.000 2.144 176 D HA -0.109 4.531 4.640 0.001 0.000 0.200 176 D C 1.775 177.895 176.300 -0.299 0.000 0.978 176 D CA 1.720 55.699 54.000 -0.035 0.000 0.833 176 D CB -0.389 40.501 40.800 0.150 0.000 0.961 176 D HN 0.614 nan 8.370 nan 0.000 0.470 177 F N 1.699 121.152 119.950 -0.828 0.000 2.146 177 F HA -0.069 4.459 4.527 0.001 0.000 0.298 177 F C 2.106 177.676 175.800 -0.383 0.000 1.096 177 F CA 1.455 58.850 58.000 -1.008 0.000 1.275 177 F CB -0.400 38.015 39.000 -0.975 0.000 1.008 177 F HN -0.062 nan 8.300 nan 0.000 0.480 178 A N 0.123 122.628 122.820 -0.525 0.000 2.019 178 A HA -0.152 4.168 4.320 0.001 0.000 0.219 178 A C 2.247 179.781 177.584 -0.085 0.000 1.164 178 A CA 1.643 53.426 52.037 -0.423 0.000 0.644 178 A CB -0.620 18.215 19.000 -0.275 0.000 0.805 178 A HN 0.493 nan 8.150 nan 0.000 0.449 179 K N -0.644 119.768 120.400 0.020 0.000 2.137 179 K HA 0.141 4.461 4.320 0.001 0.000 0.202 179 K C 2.239 178.922 176.600 0.137 0.000 1.052 179 K CA 0.763 57.152 56.287 0.170 0.000 0.961 179 K CB -0.175 32.395 32.500 0.118 0.000 0.741 179 K HN 0.399 nan 8.250 nan 0.000 0.452 180 A N 1.075 123.915 122.820 0.033 0.000 1.972 180 A HA -0.174 4.147 4.320 0.001 0.000 0.219 180 A C 1.895 179.472 177.584 -0.011 0.000 1.169 180 A CA 0.987 53.086 52.037 0.104 0.000 0.635 180 A CB -0.703 18.438 19.000 0.235 0.000 0.810 180 A HN 0.408 nan 8.150 nan 0.000 0.446 181 F N -0.357 119.391 119.950 -0.337 0.000 2.154 181 F HA -0.247 4.281 4.527 0.000 0.000 0.301 181 F C 1.765 177.339 175.800 -0.377 0.000 1.087 181 F CA 1.728 59.464 58.000 -0.440 0.000 1.274 181 F CB -0.555 38.037 39.000 -0.681 0.000 1.009 181 F HN 0.411 nan 8.300 nan 0.000 0.485 182 W N 0.992 122.178 121.300 -0.189 0.000 2.364 182 W HA -0.205 4.455 4.660 0.000 0.000 0.281 182 W C 2.132 178.480 176.519 -0.284 0.000 1.219 182 W CA 0.990 58.184 57.345 -0.252 0.000 1.220 182 W CB -0.728 28.729 29.460 -0.005 0.000 1.127 182 W HN 0.013 nan 8.180 nan 0.000 0.556 183 N N 0.137 118.741 118.700 -0.159 0.000 2.396 183 N HA -0.090 4.651 4.740 0.001 0.000 0.180 183 N C 1.406 176.699 175.510 -0.363 0.000 1.028 183 N CA 1.757 54.623 53.050 -0.306 0.000 0.893 183 N CB -0.269 37.803 38.487 -0.691 0.000 0.967 183 N HN 0.250 nan 8.380 nan 0.000 0.440 184 V N -2.420 117.239 119.914 -0.425 0.000 3.276 184 V HA 0.305 4.425 4.120 0.001 0.000 0.319 184 V C 0.525 176.322 176.094 -0.495 0.000 1.427 184 V CA -0.420 61.642 62.300 -0.397 0.000 1.102 184 V CB -0.086 31.543 31.823 -0.324 0.000 1.020 184 V HN -0.264 nan 8.190 nan 0.000 0.456 185 V N 2.684 122.215 119.914 -0.639 0.000 2.637 185 V HA 0.231 4.351 4.120 0.001 0.000 0.296 185 V C 0.684 176.413 176.094 -0.607 0.000 1.046 185 V CA 0.234 62.051 62.300 -0.805 0.000 1.066 185 V CB 0.934 32.074 31.823 -1.138 0.000 0.968 185 V HN 0.608 nan 8.190 nan 0.000 0.483 186 N N 3.767 122.179 118.700 -0.480 0.000 3.083 186 N HA 0.146 4.886 4.740 0.001 0.000 0.260 186 N C 0.589 175.974 175.510 -0.208 0.000 1.163 186 N CA -0.373 52.528 53.050 -0.249 0.000 1.060 186 N CB -0.011 38.412 38.487 -0.108 0.000 1.345 186 N HN 0.676 nan 8.380 nan 0.000 0.515 187 W N 2.088 123.377 121.300 -0.018 0.000 2.341 187 W HA -0.168 4.492 4.660 0.000 0.000 0.283 187 W C 2.098 178.615 176.519 -0.003 0.000 1.215 187 W CA 0.821 58.160 57.345 -0.010 0.000 1.211 187 W CB -0.165 29.273 29.460 -0.037 0.000 1.131 187 W HN 0.561 nan 8.180 nan 0.000 0.552 188 A N 0.270 123.195 122.820 0.175 0.000 1.877 188 A HA -0.282 4.038 4.320 0.001 0.000 0.216 188 A C 1.616 179.262 177.584 0.104 0.000 1.186 188 A CA 2.219 54.328 52.037 0.119 0.000 0.620 188 A CB -1.092 17.957 19.000 0.082 0.000 0.822 188 A HN 0.341 nan 8.150 nan 0.000 0.443 189 D N -0.671 119.776 120.400 0.079 0.000 2.097 189 D HA -0.130 4.511 4.640 0.001 0.000 0.195 189 D C 1.793 178.149 176.300 0.093 0.000 0.989 189 D CA 1.701 55.744 54.000 0.072 0.000 0.827 189 D CB -0.043 40.788 40.800 0.053 0.000 0.966 189 D HN 0.149 nan 8.370 nan 0.000 0.456 190 V N 0.149 120.125 119.914 0.105 0.000 2.343 190 V HA -0.264 3.856 4.120 0.001 0.000 0.247 190 V C 2.497 178.713 176.094 0.202 0.000 1.051 190 V CA 1.839 64.237 62.300 0.162 0.000 1.036 190 V CB -0.795 31.152 31.823 0.206 0.000 0.654 190 V HN 0.270 nan 8.190 nan 0.000 0.451 191 Q N -0.128 119.793 119.800 0.201 0.000 2.096 191 Q HA -0.209 4.132 4.340 0.001 0.000 0.204 191 Q C 2.597 178.696 176.000 0.164 0.000 0.982 191 Q CA 2.093 57.999 55.803 0.171 0.000 0.850 191 Q CB -0.341 28.474 28.738 0.129 0.000 0.901 191 Q HN 0.650 nan 8.270 nan 0.000 0.422 192 S N 0.172 115.942 115.700 0.117 0.000 2.356 192 S HA -0.178 4.293 4.470 0.001 0.000 0.223 192 S C 1.854 176.493 174.600 0.066 0.000 1.032 192 S CA 1.191 59.437 58.200 0.077 0.000 1.005 192 S CB -0.033 63.204 63.200 0.063 0.000 0.867 192 S HN 0.262 nan 8.310 nan 0.000 0.449 193 R N -1.024 119.530 120.500 0.090 0.000 2.105 193 R HA -0.097 4.243 4.340 0.001 0.000 0.239 193 R C 2.297 178.628 176.300 0.050 0.000 1.135 193 R CA 1.807 57.951 56.100 0.074 0.000 0.967 193 R CB -0.598 29.765 30.300 0.104 0.000 0.861 193 R HN 0.631 nan 8.270 nan 0.000 0.442 194 Y N 0.933 121.208 120.300 -0.041 0.000 2.181 194 Y HA -0.183 4.368 4.550 0.001 0.000 0.288 194 Y C 2.162 177.939 175.900 -0.206 0.000 1.146 194 Y CA 1.179 59.198 58.100 -0.136 0.000 1.164 194 Y CB -0.396 38.013 38.460 -0.085 0.000 0.982 194 Y HN 0.049 nan 8.280 nan 0.000 0.515 195 A N 0.573 123.301 122.820 -0.154 0.000 1.902 195 A HA -0.121 4.199 4.320 0.001 0.000 0.217 195 A C 2.457 179.886 177.584 -0.260 0.000 1.181 195 A CA 2.026 53.922 52.037 -0.236 0.000 0.623 195 A CB -1.533 17.431 19.000 -0.059 0.000 0.818 195 A HN 0.604 nan 8.150 nan 0.000 0.443 196 A N -0.112 122.610 122.820 -0.162 0.000 1.877 196 A HA 0.137 4.457 4.320 0.001 0.000 0.216 196 A C 2.523 180.005 177.584 -0.170 0.000 1.186 196 A CA 2.224 54.189 52.037 -0.121 0.000 0.620 196 A CB -1.099 17.869 19.000 -0.053 0.000 0.822 196 A HN 1.123 nan 8.150 nan 0.000 0.443 197 A N -0.446 122.224 122.820 -0.250 0.000 1.972 197 A HA -0.082 4.238 4.320 0.001 0.000 0.219 197 A C 2.243 179.519 177.584 -0.513 0.000 1.169 197 A CA 2.341 54.190 52.037 -0.313 0.000 0.635 197 A CB -1.156 17.628 19.000 -0.359 0.000 0.810 197 A HN 0.810 nan 8.150 nan 0.000 0.446 198 T N -3.488 110.622 114.554 -0.740 0.000 3.107 198 T HA 0.284 4.634 4.350 0.001 0.000 0.249 198 T C 0.884 175.421 174.700 -0.272 0.000 1.096 198 T CA 0.532 62.257 62.100 -0.626 0.000 1.012 198 T CB -0.043 68.271 68.868 -0.924 0.000 0.977 198 T HN 0.141 nan 8.240 nan 0.000 0.527 199 S N 0.000 115.574 115.700 -0.209 0.000 2.498 199 S HA 0.000 4.470 4.470 0.001 0.000 0.327 199 S CA 0.000 58.134 58.200 -0.110 0.000 1.107 199 S CB 0.000 63.142 63.200 -0.097 0.000 0.593 199 S HN 0.000 nan 8.310 nan 0.000 0.517