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_C 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 -0.384 119.727 120.200 -0.150 0.000 2.442 3 E HA 0.267 4.616 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 0.446 120.757 120.300 0.019 0.000 2.304 4 Y HA 0.187 4.737 4.550 -0.001 0.000 0.327 4 Y C 0.814 176.688 175.900 -0.045 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 0.874 115.518 114.554 0.150 0.000 2.900 5 T HA 0.445 4.794 4.350 -0.001 0.000 0.295 5 T C -1.219 173.483 174.700 0.002 0.000 1.044 5 T CA -1.056 61.064 62.100 0.032 0.000 0.995 5 T CB 1.481 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 4.353 125.515 121.223 -0.102 0.000 2.361 6 L HA 0.450 4.789 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 -1.463 53.261 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 0.552 nan 8.230 nan 0.000 0.452 7 P HA 0.136 nan 4.420 nan 0.000 0.272 7 P C -0.971 176.378 177.300 0.083 0.000 1.223 7 P CA -0.343 62.819 63.100 0.104 0.000 0.784 7 P CB 0.714 32.542 31.700 0.213 0.000 0.923 8 D N 0.760 121.151 120.400 -0.016 0.000 2.313 8 D HA 0.260 4.899 4.640 -0.001 0.000 0.247 8 D C 0.432 176.540 176.300 -0.321 0.000 1.094 8 D CA -0.153 53.769 54.000 -0.131 0.000 0.925 8 D CB 1.084 41.806 40.800 -0.130 0.000 1.188 8 D HN 0.240 nan 8.370 nan 0.000 0.430 9 L N 1.104 121.969 121.223 -0.597 0.000 2.421 9 L HA 0.163 4.503 4.340 -0.001 0.000 0.263 9 L C 1.100 177.547 176.870 -0.706 0.000 1.122 9 L CA -0.542 53.767 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 0.216 120.107 120.400 -0.848 0.000 2.328 10 D HA 0.094 4.733 4.640 -0.001 0.000 0.221 10 D C -0.422 175.698 176.300 -0.300 0.000 1.072 10 D CA 0.452 54.192 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 0.054 121.286 121.300 -0.114 0.000 3.074 11 W HA 0.361 5.020 4.660 -0.001 0.000 0.332 11 W C -0.697 175.725 176.519 -0.161 0.000 1.253 11 W CA -1.002 56.283 57.345 -0.100 0.000 1.180 11 W CB -0.057 29.376 29.460 -0.045 0.000 1.445 11 W HN -0.292 nan 8.180 nan 0.000 0.573 12 D N -0.114 120.413 120.400 0.212 0.000 2.362 12 D HA 0.082 4.721 4.640 -0.001 0.000 0.242 12 D C 0.876 177.327 176.300 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 1.654 122.045 120.300 0.151 0.000 2.181 13 Y HA -0.034 4.515 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 1.601 59.817 58.100 0.193 0.000 1.179 13 Y CB -0.654 37.871 38.460 0.109 0.000 0.973 13 Y HN 0.584 nan 8.280 nan 0.000 0.519 14 G N -1.490 107.492 108.800 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 1.599 176.580 174.900 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 0.336 123.241 122.820 0.142 0.000 2.172 15 A HA 0.181 4.501 4.320 -0.001 0.000 0.216 15 A C 1.962 179.497 177.584 -0.080 0.000 1.154 15 A CA 0.572 52.630 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 -0.220 120.960 121.223 -0.072 0.000 2.640 16 L HA 0.128 4.468 4.340 -0.001 0.000 0.230 16 L C 0.039 176.951 176.870 0.070 0.000 1.123 16 L CA -0.303 54.501 54.840 -0.061 0.000 0.900 16 L CB -0.334 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 2.476 122.701 120.200 0.042 0.000 2.398 17 E HA 0.038 4.387 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 -1.143 55.252 56.400 -0.009 0.000 0.908 17 E CB 0.563 30.267 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 0.484 177.658 177.300 -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 31.779 31.700 -0.230 0.000 1.383 19 H N 0.393 119.547 119.070 0.140 0.000 2.363 19 H HA 0.146 4.701 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 57.036 56.048 0.240 0.000 1.354 19 H CB 0.262 30.113 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 4.244 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 2.008 40.300 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 58.416 58.200 0.166 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 0.700 109.601 108.800 0.168 0.000 2.422 22 G HA2 -0.197 3.762 3.960 -0.001 0.000 0.218 22 G HA3 -0.197 3.762 3.960 -0.001 0.000 0.218 22 G C 1.286 176.268 174.900 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 -0.220 119.646 119.800 0.109 0.000 2.124 23 Q HA -0.057 4.282 4.340 -0.001 0.000 0.202 23 Q C 2.437 178.492 176.000 0.091 0.000 0.977 23 Q CA 1.047 56.895 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 0.928 121.589 120.570 0.153 0.000 2.286 24 I HA -0.254 3.915 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 0.703 62.130 61.300 0.212 0.000 1.397 24 I CB -0.320 37.824 38.000 0.240 0.000 1.072 24 I HN 0.213 nan 8.210 nan 0.000 0.417 25 N N 0.703 119.601 118.700 0.329 0.000 2.149 25 N HA -0.248 4.491 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 0.483 120.415 120.200 -0.447 0.000 2.107 26 E HA -0.029 4.320 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 0.468 56.354 56.400 -0.858 0.000 0.809 26 E CB 0.021 29.381 29.700 -0.566 0.000 0.756 26 E HN 0.253 nan 8.360 nan 0.000 0.459 27 L N -0.140 121.077 121.223 -0.010 0.000 2.044 27 L HA -0.130 4.210 4.340 -0.001 0.000 0.205 27 L C 2.667 179.694 176.870 0.263 0.000 1.075 27 L CA 1.442 56.333 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 -1.154 118.073 119.070 0.263 0.000 2.289 28 H HA -0.265 4.290 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 1.966 58.248 56.048 0.389 0.000 1.274 28 H CB 0.168 30.271 29.762 0.568 0.000 1.364 28 H HN 0.358 nan 8.280 nan 0.000 0.490 29 H N -0.256 119.023 119.070 0.348 0.000 2.268 29 H HA -0.111 4.445 4.556 -0.001 0.000 0.304 29 H C 2.594 177.970 175.328 0.080 0.000 1.064 29 H CA 1.721 57.867 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 -0.073 115.611 115.700 -0.027 0.000 2.447 30 S HA -0.048 4.422 4.470 -0.001 0.000 0.233 30 S C 1.635 176.163 174.600 -0.120 0.000 1.006 30 S CA 0.807 58.946 58.200 -0.102 0.000 0.957 30 S CB 0.148 63.358 63.200 0.016 0.000 0.773 30 S HN 0.300 nan 8.310 nan 0.000 0.507 31 K N 0.247 120.587 120.400 -0.100 0.000 2.309 31 K HA 0.261 4.580 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 -0.995 31.345 32.500 -0.268 0.000 1.198 31 K HN 0.444 nan 8.250 nan 0.000 0.471 32 H N 0.686 119.646 119.070 -0.184 0.000 2.293 32 H HA -0.101 4.455 4.556 -0.001 0.000 0.300 32 H C 2.199 177.271 175.328 -0.426 0.000 1.082 32 H CA 1.772 57.599 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 0.513 119.477 119.070 -0.177 0.000 2.352 33 H HA -0.099 4.456 4.556 -0.001 0.000 0.299 33 H C 2.321 177.575 175.328 -0.123 0.000 1.097 33 H CA 0.884 56.872 56.048 -0.100 0.000 1.311 33 H CB 0.210 30.043 29.762 0.119 0.000 1.377 33 H HN 0.345 nan 8.280 nan 0.000 0.504 34 A N -0.111 122.633 122.820 -0.126 0.000 1.940 34 A HA -0.204 4.116 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 2.125 54.042 52.037 -0.200 0.000 0.631 34 A CB -1.023 17.851 19.000 -0.210 0.000 0.814 34 A HN 0.519 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 4.204 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 1.022 121.301 120.300 -0.035 0.000 2.224 36 Y HA -0.057 4.492 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 -0.335 57.728 58.100 -0.062 0.000 1.182 36 Y CB -1.227 37.186 38.460 -0.079 0.000 0.983 36 Y HN 0.021 nan 8.280 nan 0.000 0.524 37 V N 0.411 120.318 119.914 -0.011 0.000 2.295 37 V HA -0.329 3.791 4.120 -0.001 0.000 0.246 37 V C 2.415 178.456 176.094 -0.090 0.000 1.049 37 V CA 2.327 64.487 62.300 -0.233 0.000 1.024 37 V CB -0.632 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 0.534 120.900 120.400 -0.058 0.000 2.097 38 K HA -0.119 4.200 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 1.768 58.045 56.287 -0.016 0.000 0.933 38 K CB -0.664 31.817 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 -0.194 3.766 3.960 -0.001 0.000 0.219 39 G HA3 -0.194 3.766 3.960 -0.001 0.000 0.219 39 G C 1.529 176.485 174.900 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 1.034 123.885 122.820 0.051 0.000 1.930 40 A HA 0.015 4.334 4.320 -0.001 0.000 0.215 40 A C 2.249 179.922 177.584 0.149 0.000 1.176 40 A CA 1.467 53.519 52.037 0.025 0.000 0.632 40 A CB -0.304 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 0.692 119.490 118.700 0.163 0.000 2.188 41 N HA -0.121 4.619 4.740 -0.001 0.000 0.184 41 N C 0.956 176.536 175.510 0.118 0.000 1.018 41 N CA 1.490 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 0.687 121.143 120.400 0.093 0.000 2.117 42 D HA -0.002 4.637 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 0.910 54.957 54.000 0.078 0.000 0.828 42 D CB -0.309 40.531 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 -0.133 4.187 4.320 -0.001 0.000 0.218 43 A C 2.490 180.140 177.584 0.110 0.000 1.175 43 A CA 1.129 53.231 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 3.889 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 0.128 0.000 1.035 44 V CB -1.122 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 -0.747 122.122 122.820 0.081 0.000 1.902 45 A HA -0.187 4.132 4.320 -0.001 0.000 0.217 45 A C 2.316 179.933 177.584 0.055 0.000 1.181 45 A CA 1.546 53.618 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 -0.385 120.052 120.400 0.062 0.000 2.097 46 K HA -0.013 4.307 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 1.043 57.364 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 -0.151 4.189 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 1.100 56.003 54.840 0.106 0.000 0.763 47 L CB -0.212 41.913 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 4.078 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 0.898 121.112 120.200 0.024 0.000 2.110 49 E HA -0.194 4.155 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 57.364 56.400 0.002 0.000 0.804 49 E CB -0.043 29.662 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 4.159 4.320 -0.001 0.000 0.218 50 A C 2.163 179.605 177.584 -0.238 0.000 1.175 50 A CA 1.346 53.294 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 -0.635 119.827 120.500 -0.063 0.000 2.075 51 R HA -0.058 4.282 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 1.162 57.259 56.100 -0.005 0.000 0.963 51 R CB -0.441 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 1.553 124.358 122.820 -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 1.307 53.333 52.037 -0.019 0.000 0.623 52 A CB -0.145 18.849 19.000 -0.009 0.000 0.818 52 A HN 0.169 nan 8.150 nan 0.000 0.443 53 K N -0.175 120.191 120.400 -0.057 0.000 2.444 53 K HA 0.052 4.371 4.320 -0.001 0.000 0.193 53 K C -0.503 176.046 176.600 -0.084 0.000 1.024 53 K CA 0.280 56.531 56.287 -0.060 0.000 1.077 53 K CB 0.202 32.666 32.500 -0.059 0.000 0.833 53 K HN 0.449 nan 8.250 nan 0.000 0.517 54 E N 1.622 121.755 120.200 -0.111 0.000 2.403 54 E HA -0.218 4.131 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 -1.447 28.228 29.700 -0.042 0.000 1.245 54 E HN 0.386 nan 8.360 nan 0.000 0.392 55 D N -0.126 120.108 120.400 -0.277 0.000 2.469 55 D HA 0.162 4.801 4.640 -0.001 0.000 0.251 55 D C -0.168 175.957 176.300 -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 2.355 121.433 119.070 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 0.349 30.120 29.762 0.016 0.000 1.591 56 H HN 0.420 nan 8.280 nan 0.000 0.543 57 S N -0.487 115.262 115.700 0.081 0.000 2.481 57 S HA -0.004 4.466 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 0.517 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 0.362 123.224 122.820 0.069 0.000 2.500 58 A HA 0.531 4.851 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 -0.285 120.347 120.570 0.104 0.000 2.185 59 I HA -0.295 3.875 4.170 -0.001 0.000 0.246 59 I C 2.127 178.275 176.117 0.052 0.000 1.088 59 I CA 1.719 63.072 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 4.133 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 1.500 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 0.205 121.454 121.223 0.044 0.000 2.017 61 L HA -0.227 4.112 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 2.105 56.974 54.840 0.048 0.000 0.745 61 L CB -1.024 41.062 42.059 0.044 0.000 0.894 61 L HN 0.357 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 -0.188 4.551 4.740 -0.001 0.000 0.191 62 N C 1.521 177.082 175.510 0.084 0.000 1.031 62 N CA 1.287 54.388 53.050 0.084 0.000 0.852 62 N CB -0.067 38.477 38.487 0.094 0.000 1.018 62 N HN 0.373 nan 8.380 nan 0.000 0.423 63 E N 0.969 121.210 120.200 0.069 0.000 2.204 63 E HA -0.144 4.206 4.350 -0.001 0.000 0.194 63 E C 1.661 178.307 176.600 0.078 0.000 0.989 63 E CA 0.749 57.186 56.400 0.063 0.000 0.824 63 E CB 0.020 29.744 29.700 0.038 0.000 0.756 63 E HN 0.381 nan 8.360 nan 0.000 0.477 64 K N 0.629 121.077 120.400 0.080 0.000 2.076 64 K HA -0.054 4.265 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 1.244 120.034 118.700 0.150 0.000 2.142 65 N HA -0.163 4.576 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 0.802 53.973 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 1.224 122.534 121.223 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 40.962 42.059 0.097 0.000 0.889 66 L HN 0.147 nan 8.230 nan 0.000 0.432 67 A N -1.056 121.838 122.820 0.125 0.000 1.883 67 A HA -0.279 4.040 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 2.015 54.127 52.037 0.125 0.000 0.624 67 A CB -1.270 17.801 19.000 0.117 0.000 0.822 67 A HN 0.579 nan 8.150 nan 0.000 0.444 68 F N 1.526 121.537 119.950 0.101 0.000 2.075 68 F HA -0.181 4.345 4.527 -0.001 0.000 0.297 68 F C 2.129 178.005 175.800 0.127 0.000 1.113 68 F CA 2.151 60.246 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 4.606 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 1.160 54.155 53.050 -0.092 0.000 0.870 69 N CB -0.495 38.061 38.487 0.115 0.000 0.979 69 N HN 0.299 nan 8.380 nan 0.000 0.431 70 L N 1.644 122.794 121.223 -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 -0.765 121.938 122.820 -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 1.289 53.180 52.037 -0.244 0.000 0.627 71 A CB -1.401 17.570 19.000 -0.049 0.000 0.815 71 A HN 0.497 nan 8.150 nan 0.000 0.443 72 G N -1.061 107.222 108.800 -0.862 0.000 2.418 72 G HA2 -0.315 3.644 3.960 -0.001 0.000 0.217 72 G HA3 -0.315 3.644 3.960 -0.001 0.000 0.217 72 G C 1.547 176.024 174.900 -0.704 0.000 1.158 72 G CA 1.477 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 0.535 119.340 119.070 -0.442 0.000 2.293 73 H HA -0.035 4.520 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 1.602 57.585 56.048 -0.108 0.000 1.308 73 H CB -0.557 29.155 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 2.269 178.113 176.094 -0.417 0.000 1.050 74 V CA 2.180 64.252 62.300 -0.381 0.000 1.010 74 V CB -0.616 31.027 31.823 -0.301 0.000 0.637 74 V HN 0.507 nan 8.190 nan 0.000 0.444 75 N N -0.147 118.192 118.700 -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 1.970 54.464 53.050 -0.927 0.000 0.856 75 N CB -0.582 36.985 38.487 -1.534 0.000 1.023 75 N HN 0.665 nan 8.380 nan 0.000 0.424 76 H N -0.652 118.120 119.070 -0.497 0.000 2.428 76 H HA 0.096 4.652 4.556 -0.001 0.000 0.296 76 H C 1.834 177.002 175.328 -0.267 0.000 1.062 76 H CA 1.476 57.237 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 0.152 nan 8.280 nan 0.000 0.533 77 T N 0.438 115.012 114.554 0.034 0.000 2.720 77 T HA -0.141 4.208 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 1.382 63.645 62.100 0.272 0.000 1.144 77 T CB -0.195 68.730 68.868 0.095 0.000 0.864 77 T HN 0.260 nan 8.240 nan 0.000 0.444 78 I N -0.011 120.572 120.570 0.021 0.000 2.286 78 I HA -0.107 4.063 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 0.958 62.286 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 4.381 4.660 -0.001 0.000 0.313 79 W C 2.046 178.598 176.519 0.055 0.000 1.221 79 W CA 1.626 58.920 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 4.484 4.660 -0.001 0.000 0.288 80 W C 2.417 179.009 176.519 0.121 0.000 1.218 80 W CA 0.534 57.943 57.345 0.108 0.000 1.245 80 W CB -0.525 29.004 29.460 0.115 0.000 1.126 80 W HN -0.293 nan 8.180 nan 0.000 0.545 81 K N 0.141 120.720 120.400 0.298 0.000 2.167 81 K HA -0.016 4.303 4.320 -0.001 0.000 0.203 81 K C 1.145 177.826 176.600 0.134 0.000 1.052 81 K CA 0.903 57.312 56.287 0.202 0.000 0.956 81 K CB -0.767 31.823 32.500 0.149 0.000 0.735 81 K HN 0.372 nan 8.250 nan 0.000 0.451 82 N N 0.265 119.015 118.700 0.083 0.000 2.515 82 N HA 0.008 4.748 4.740 -0.001 0.000 0.185 82 N C -0.160 175.271 175.510 -0.131 0.000 1.109 82 N CA -0.025 53.014 53.050 -0.018 0.000 0.903 82 N CB 0.197 38.715 38.487 0.051 0.000 0.969 82 N HN -0.002 nan 8.380 nan 0.000 0.450 83 L N -0.137 121.057 121.223 -0.048 0.000 2.325 83 L HA 0.479 4.819 4.340 -0.001 0.000 0.278 83 L C -0.116 176.704 176.870 -0.083 0.000 1.023 83 L CA -0.520 54.233 54.840 -0.144 0.000 0.811 83 L CB 1.889 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 1.633 117.137 115.700 -0.326 0.000 2.543 84 S HA 0.491 4.960 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 -0.913 57.074 58.200 -0.355 0.000 0.866 84 S CB 1.976 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 0.882 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 4.905 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 0.319 38.799 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 4.663 3.960 -0.001 0.000 0.244 87 G HA3 0.704 4.663 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 -1.189 107.592 108.800 -0.032 0.000 2.587 88 G HA2 0.283 4.242 3.960 -0.001 0.000 0.212 88 G HA3 0.283 4.242 3.960 -0.001 0.000 0.212 88 G C -0.126 174.889 174.900 0.193 0.000 1.327 88 G CA 0.730 45.863 45.100 0.054 0.000 0.898 88 G HN 1.655 nan 8.290 nan 0.000 0.551 89 D N -1.393 119.082 120.400 0.125 0.000 3.563 89 D HA -0.078 4.562 4.640 -0.001 0.000 0.237 89 D C 0.445 176.733 176.300 -0.021 0.000 1.680 89 D CA 1.534 55.556 54.000 0.038 0.000 1.151 89 D CB -0.551 40.254 40.800 0.008 0.000 0.751 89 D HN 0.739 nan 8.370 nan 0.000 0.930 90 K N 0.273 120.467 120.400 -0.342 0.000 2.395 90 K HA 0.612 4.932 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 54.107 56.287 -0.959 0.000 0.852 90 K CB 1.931 33.844 32.500 -0.979 0.000 1.311 90 K HN 0.180 nan 8.250 nan 0.000 0.452 91 P HA 0.096 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 62.199 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 -4.225 110.115 114.554 -0.355 0.000 2.883 92 T HA 0.656 5.006 4.350 -0.001 0.000 0.296 92 T C 0.426 175.022 174.700 -0.172 0.000 1.117 92 T CA -0.044 61.911 62.100 -0.242 0.000 1.006 92 T CB 1.315 70.082 68.868 -0.167 0.000 1.191 92 T HN 0.763 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 3.664 3.960 -0.001 0.000 0.280 93 G HA3 -0.295 3.664 3.960 -0.001 0.000 0.280 93 G C 0.679 175.525 174.900 -0.090 0.000 1.225 93 G CA 0.739 45.785 45.100 -0.090 0.000 0.966 93 G HN 0.950 nan 8.290 nan 0.000 0.560 94 E N -0.657 119.517 120.200 -0.044 0.000 2.070 94 E HA -0.175 4.174 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 1.618 58.008 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 0.886 121.962 121.223 -0.245 0.000 2.012 95 L HA -0.165 4.174 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 2.142 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 -0.785 121.862 122.820 -0.289 0.000 1.940 96 A HA -0.150 4.169 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 1.984 53.856 52.037 -0.276 0.000 0.631 96 A CB -1.053 17.767 19.000 -0.301 0.000 0.814 96 A HN 0.580 nan 8.150 nan 0.000 0.446 97 A N -0.480 122.254 122.820 -0.144 0.000 1.898 97 A HA 0.325 4.644 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 1.614 53.600 52.037 -0.084 0.000 0.622 97 A CB -0.955 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 0.222 122.969 122.820 -0.122 0.000 1.883 98 A HA -0.139 4.181 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 -0.101 0.000 0.624 98 A CB -0.655 18.179 19.000 -0.277 0.000 0.822 98 A HN 0.478 nan 8.150 nan 0.000 0.444 99 I N -0.404 120.105 120.570 -0.101 0.000 2.226 99 I HA -0.260 3.910 4.170 -0.001 0.000 0.245 99 I C 2.931 179.126 176.117 0.129 0.000 1.100 99 I CA 1.034 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 0.101 122.948 122.820 0.046 0.000 1.972 100 A HA -0.268 4.052 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 2.033 54.110 52.037 0.066 0.000 0.635 100 A CB -0.544 18.465 19.000 0.015 0.000 0.810 100 A HN 0.509 nan 8.150 nan 0.000 0.446 101 D N 0.172 120.579 120.400 0.011 0.000 2.123 101 D HA 0.010 4.649 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 1.444 55.438 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 -1.007 121.739 122.820 -0.124 0.000 2.021 102 A HA 0.068 4.388 4.320 -0.001 0.000 0.216 102 A C 1.484 178.697 177.584 -0.619 0.000 1.163 102 A CA 0.543 52.344 52.037 -0.393 0.000 0.676 102 A CB -0.442 18.224 19.000 -0.557 0.000 0.818 102 A HN 0.270 nan 8.150 nan 0.000 0.453 103 F N -2.171 117.814 119.950 0.058 0.000 2.728 103 F HA 0.425 4.952 4.527 -0.001 0.000 0.314 103 F C 1.814 177.647 175.800 0.056 0.000 1.094 103 F CA 0.431 58.481 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 0.505 109.395 108.800 0.149 0.000 3.211 104 G HA2 -0.168 3.791 3.960 -0.001 0.000 0.206 104 G HA3 -0.168 3.791 3.960 -0.001 0.000 0.206 104 G C 0.249 175.209 174.900 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 5.125 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 64.441 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 -0.538 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 0.289 120.642 120.400 -0.078 0.000 2.149 107 D HA -0.184 4.455 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 1.357 55.232 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 -0.188 120.172 120.400 -0.067 0.000 2.148 108 K HA -0.103 4.216 4.320 -0.001 0.000 0.204 108 K C 1.973 178.546 176.600 -0.045 0.000 1.050 108 K CA 0.418 56.695 56.287 -0.017 0.000 0.942 108 K CB -0.158 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 1.548 121.338 119.950 -0.267 0.000 2.206 109 F HA -0.067 4.460 4.527 0.000 0.000 0.298 109 F C 2.172 177.716 175.800 -0.428 0.000 1.090 109 F CA 1.127 58.822 58.000 -0.510 0.000 1.323 109 F CB -0.055 38.545 39.000 -0.666 0.000 1.028 109 F HN -0.215 nan 8.300 nan 0.000 0.492 110 R N 0.309 120.296 120.500 -0.855 0.000 2.081 110 R HA -0.078 4.261 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 1.254 56.802 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 4.126 4.320 -0.001 0.000 0.218 111 A C 2.006 179.579 177.584 -0.020 0.000 1.169 111 A CA 1.222 53.204 52.037 -0.091 0.000 0.635 111 A CB -0.419 18.530 19.000 -0.083 0.000 0.810 111 A HN 0.463 nan 8.150 nan 0.000 0.445 112 Q N -1.758 117.994 119.800 -0.080 0.000 2.083 112 Q HA -0.140 4.199 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 1.473 57.258 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 0.431 120.219 119.950 -0.270 0.000 2.134 113 F HA -0.231 4.295 4.527 -0.000 0.000 0.299 113 F C 2.229 178.002 175.800 -0.045 0.000 1.097 113 F CA 2.153 60.038 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 -0.418 118.738 119.070 0.144 0.000 2.421 114 H HA -0.027 4.528 4.556 -0.001 0.000 0.298 114 H C 2.071 177.377 175.328 -0.037 0.000 1.087 114 H CA 1.466 57.566 56.048 0.085 0.000 1.330 114 H CB -0.157 29.685 29.762 0.133 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 0.102 4.422 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 53.072 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 4.517 4.320 -0.001 0.000 0.217 116 A C 2.443 179.895 177.584 -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 4.286 4.320 -0.001 0.000 0.216 117 A C 2.270 179.670 177.584 -0.307 0.000 1.176 117 A CA 2.181 54.001 52.037 -0.362 0.000 0.628 117 A CB -1.043 17.680 19.000 -0.463 0.000 0.816 117 A HN 0.769 nan 8.150 nan 0.000 0.444 118 T N -3.311 111.034 114.554 -0.348 0.000 3.107 118 T HA 0.053 4.403 4.350 -0.001 0.000 0.249 118 T C 1.104 175.692 174.700 -0.186 0.000 1.096 118 T CA 1.256 63.176 62.100 -0.299 0.000 1.012 118 T CB -0.458 68.168 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 4.758 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 -0.410 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 4.246 4.120 -0.001 0.000 0.306 120 V C 0.432 176.426 176.094 -0.166 0.000 1.059 120 V CA -0.019 62.210 62.300 -0.118 0.000 1.138 120 V CB 0.501 32.263 31.823 -0.103 0.000 0.940 120 V HN 0.517 nan 8.190 nan 0.000 0.489 121 Q N 3.250 122.908 119.800 -0.238 0.000 2.730 121 Q HA 0.561 4.901 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 0.332 56.003 55.803 -0.220 0.000 1.024 121 Q CB 1.139 29.745 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 3.830 3.960 -0.001 0.000 0.268 122 G HA3 -0.129 3.830 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 0.012 115.361 115.700 -0.586 0.000 2.580 123 S HA 0.713 5.183 4.470 -0.001 0.000 0.274 123 S C 0.717 174.985 174.600 -0.553 0.000 1.329 123 S CA 0.848 58.456 58.200 -0.988 0.000 1.036 123 S CB 1.003 62.984 63.200 -2.033 0.000 0.919 123 S HN 2.065 nan 8.310 nan 0.000 0.515 124 G N 0.689 109.277 108.800 -0.353 0.000 2.340 124 G HA2 0.528 4.487 3.960 -0.001 0.000 0.299 124 G HA3 0.528 4.487 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 -0.851 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 5.401 4.660 -0.001 0.000 0.342 125 W C -0.039 176.389 176.519 -0.153 0.000 1.240 125 W CA -0.256 57.044 57.345 -0.074 0.000 1.166 125 W CB 2.096 31.520 29.460 -0.061 0.000 1.469 125 W HN 0.937 nan 8.180 nan 0.000 0.579 126 A N 1.153 123.940 122.820 -0.056 0.000 2.324 126 A HA 0.976 5.296 4.320 -0.001 0.000 0.330 126 A C -1.034 176.428 177.584 -0.203 0.000 1.165 126 A CA -0.499 51.301 52.037 -0.395 0.000 0.813 126 A CB 0.903 19.307 19.000 -0.993 0.000 1.197 126 A HN 1.047 nan 8.150 nan 0.000 0.484 127 A N 1.550 124.352 122.820 -0.029 0.000 2.455 127 A HA 0.625 4.945 4.320 -0.001 0.000 0.300 127 A C -1.314 176.541 177.584 0.451 0.000 1.040 127 A CA -0.443 51.737 52.037 0.239 0.000 0.697 127 A CB 1.168 20.239 19.000 0.118 0.000 1.265 127 A HN 1.556 nan 8.150 nan 0.000 0.407 128 L N 2.636 124.217 121.223 0.597 0.000 2.257 128 L HA 0.765 5.104 4.340 -0.001 0.000 0.290 128 L C 0.340 177.491 176.870 0.468 0.000 1.044 128 L CA 0.447 55.642 54.840 0.592 0.000 0.810 128 L CB 0.890 43.317 42.059 0.612 0.000 1.193 128 L HN 0.882 nan 8.230 nan 0.000 0.425 129 G N 4.049 113.160 108.800 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 -2.200 173.036 174.900 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 2.055 123.511 121.300 0.261 0.000 2.417 130 W HA 0.462 5.122 4.660 -0.000 0.000 0.315 130 W C -1.449 175.182 176.519 0.187 0.000 1.045 130 W CA -0.693 56.785 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 3.945 124.097 120.400 -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 53.999 54.000 -0.404 0.000 0.879 131 D CB 1.451 42.111 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 -0.203 4.146 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 0.401 62.364 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 2.185 123.322 121.223 -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 -1.746 106.957 108.800 -0.162 0.000 3.189 134 G HA2 0.014 3.973 3.960 -0.001 0.000 0.225 134 G HA3 0.014 3.973 3.960 -0.001 0.000 0.225 134 G C 0.245 175.009 174.900 -0.227 0.000 1.159 134 G CA 0.237 45.248 45.100 -0.148 0.000 0.763 134 G HN 0.643 nan 8.290 nan 0.000 0.549 135 N N -0.175 118.288 118.700 -0.395 0.000 2.727 135 N HA -0.179 4.561 4.740 -0.001 0.000 0.249 135 N C -0.357 174.748 175.510 -0.674 0.000 1.048 135 N CA 0.915 53.617 53.050 -0.580 0.000 0.714 135 N CB -0.715 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 4.889 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 2.123 34.510 32.500 -0.188 0.000 1.272 136 K HN -0.045 nan 8.250 nan 0.000 0.439 137 L N 3.178 124.494 121.223 0.154 0.000 2.276 137 L HA 0.446 4.785 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 -0.553 54.496 54.840 0.349 0.000 0.807 137 L CB 0.517 42.792 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 4.915 4.340 -0.001 0.000 0.260 138 L C -0.705 176.210 176.870 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 44.743 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 -1.106 174.774 176.117 -0.394 0.000 0.987 139 I CA -0.232 61.082 61.300 0.025 0.000 1.180 139 I CB 1.413 39.522 38.000 0.182 0.000 1.340 139 I HN 0.251 nan 8.210 nan 0.000 0.455 140 F N 3.532 123.565 119.950 0.137 0.000 2.546 140 F HA 0.436 4.963 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 40.701 39.000 0.083 0.000 1.189 140 F HN 0.326 nan 8.300 nan 0.000 0.465 141 Q N 2.521 122.455 119.800 0.224 0.000 2.372 141 Q HA 0.584 4.923 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 -0.569 55.327 55.803 0.154 0.000 0.854 141 Q CB 1.492 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 4.798 124.858 119.914 0.242 0.000 2.481 142 V HA 0.267 4.386 4.120 -0.001 0.000 0.286 142 V C -0.623 175.747 176.094 0.460 0.000 1.042 142 V CA -0.656 61.825 62.300 0.302 0.000 0.928 142 V CB 0.656 32.657 31.823 0.296 0.000 0.986 142 V HN 0.625 nan 8.190 nan 0.000 0.462 143 Y N 2.922 123.352 120.300 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 -1.163 57.011 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 0.260 120.827 120.400 0.278 0.000 4.134 144 D HA -0.323 4.317 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 56.347 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 0.763 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 4.679 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 57.129 56.048 0.342 0.000 1.152 145 H CB 0.426 30.190 29.762 0.003 0.000 1.466 145 H HN 0.409 nan 8.280 nan 0.000 0.481 146 Q N 1.323 121.369 119.800 0.411 0.000 2.157 146 Q HA 0.248 4.587 4.340 -0.001 0.000 0.229 146 Q C -0.548 175.473 176.000 0.035 0.000 0.827 146 Q CA -0.143 55.843 55.803 0.304 0.000 1.055 146 Q CB 0.470 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 4.767 4.350 -0.001 0.000 0.295 147 T C -0.453 174.053 174.700 -0.323 0.000 1.061 147 T CA -0.390 61.588 62.100 -0.203 0.000 1.000 147 T CB 1.142 70.024 68.868 0.024 0.000 1.103 147 T HN 0.285 nan 8.240 nan 0.000 0.486 148 N N 0.796 119.199 118.700 -0.495 0.000 2.862 148 N HA -0.131 4.609 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 36.421 38.487 -0.867 0.000 0.986 148 N HN 0.654 nan 8.380 nan 0.000 0.557 149 F N -2.864 116.948 119.950 -0.231 0.000 2.770 149 F HA 0.807 5.333 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 56.122 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 0.541 nan 4.420 nan 0.000 0.280 150 P C -0.956 176.334 177.300 -0.016 0.000 1.272 150 P CA -0.597 62.442 63.100 -0.101 0.000 0.819 150 P CB 1.306 32.967 31.700 -0.066 0.000 1.122 151 L N 0.189 121.394 121.223 -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 0.467 55.310 54.840 0.004 0.000 0.821 151 L CB -0.110 41.942 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 4.144 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 -2.002 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 0.466 121.041 120.570 0.008 0.000 2.575 153 I HA 0.307 4.476 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 0.043 61.352 61.300 0.016 0.000 1.403 153 I CB 1.365 39.293 38.000 -0.120 0.000 1.409 153 I HN 0.074 nan 8.210 nan 0.000 0.557 154 V N 8.218 128.228 119.914 0.161 0.000 2.347 154 V HA 0.278 4.397 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 1.492 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 0.123 177.495 177.300 0.121 0.000 1.235 155 P CA 0.016 63.152 63.100 0.060 0.000 0.772 155 P CB 1.585 33.234 31.700 -0.084 0.000 0.871 156 L N 1.843 123.181 121.223 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 0.614 121.986 121.223 0.248 0.000 2.431 157 L HA 0.642 4.981 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 4.703 126.163 121.223 0.394 0.000 2.409 158 L HA 0.609 4.948 4.340 -0.001 0.000 0.262 158 L C -1.541 175.642 176.870 0.521 0.000 0.992 158 L CA -0.921 54.169 54.840 0.416 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 2.072 123.473 121.223 0.297 0.000 2.343 159 L HA 0.453 4.793 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 1.320 42.998 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 4.737 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 0.138 53.188 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 0.457 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 4.617 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 1.555 122.473 121.300 -0.638 0.000 2.170 162 W HA 0.132 4.792 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 0.572 120.492 120.200 -0.468 0.000 2.114 163 E HA -0.344 4.005 4.350 -0.001 0.000 0.199 163 E C 1.984 178.112 176.600 -0.787 0.000 1.008 163 E CA 2.038 57.978 56.400 -0.766 0.000 0.810 163 E CB -0.391 29.047 29.700 -0.438 0.000 0.739 163 E HN 0.652 nan 8.360 nan 0.000 0.456 164 H N -0.503 118.334 119.070 -0.390 0.000 2.518 164 H HA 0.060 4.615 4.556 -0.001 0.000 0.292 164 H C 1.809 176.813 175.328 -0.539 0.000 1.068 164 H CA 0.830 56.632 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 1.017 123.472 122.820 -0.609 0.000 2.066 165 A HA 0.021 4.341 4.320 -0.001 0.000 0.218 165 A C 1.634 178.961 177.584 -0.429 0.000 1.157 165 A CA 1.044 52.783 52.037 -0.497 0.000 0.670 165 A CB -0.554 18.155 19.000 -0.485 0.000 0.804 165 A HN 0.637 nan 8.150 nan 0.000 0.453 166 F N -6.669 112.961 119.950 -0.533 0.000 2.964 166 F HA 0.352 4.878 4.527 -0.001 0.000 0.371 166 F C 1.398 177.132 175.800 -0.109 0.000 1.026 166 F CA -0.704 57.012 58.000 -0.472 0.000 1.106 166 F CB -0.185 38.174 39.000 -1.069 0.000 1.135 166 F HN -0.011 nan 8.300 nan 0.000 0.557 167 Y N 1.908 121.862 120.300 -0.576 0.000 2.096 167 Y HA -0.273 4.276 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 2.687 60.618 58.100 -0.283 0.000 1.143 167 Y CB -0.297 37.943 38.460 -0.366 0.000 0.963 167 Y HN 0.168 nan 8.280 nan 0.000 0.505 168 L N -0.477 120.812 121.223 0.110 0.000 2.079 168 L HA -0.280 4.060 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 -0.447 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 -0.969 118.839 119.800 0.013 0.000 2.178 169 Q HA -0.117 4.223 4.340 -0.001 0.000 0.195 169 Q C 1.668 177.540 176.000 -0.214 0.000 0.960 169 Q CA 1.046 56.781 55.803 -0.113 0.000 0.843 169 Q CB 0.054 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 4.807 4.550 -0.001 0.000 0.256 170 Y C 0.616 176.451 175.900 -0.108 0.000 1.159 170 Y CA -0.160 57.953 58.100 0.023 0.000 1.261 170 Y CB 0.580 39.106 38.460 0.110 0.000 1.119 170 Y HN 0.056 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 3.988 4.320 -0.001 0.000 0.140 171 K C 1.000 177.162 176.600 -0.730 0.000 1.408 171 K CA 1.804 57.623 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 4.700 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 0.079 38.605 38.487 0.064 0.000 0.969 172 N HN 0.175 nan 8.380 nan 0.000 0.450 173 V N 3.088 123.015 119.914 0.021 0.000 2.054 173 V HA 0.005 4.124 4.120 -0.001 0.000 0.243 173 V C 1.818 177.857 176.094 -0.092 0.000 1.480 173 V CA -0.238 62.071 62.300 0.014 0.000 1.440 173 V CB -0.575 31.290 31.823 0.070 0.000 1.489 173 V HN 0.394 nan 8.190 nan 0.000 0.502 174 K N 2.319 122.578 120.400 -0.236 0.000 2.209 174 K HA -0.140 4.179 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 57.667 56.287 -0.590 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 -0.025 119.786 119.914 -0.173 0.000 2.515 175 V HA -0.199 3.920 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 1.948 64.223 62.300 -0.042 0.000 1.064 175 V CB -0.452 31.417 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 4.530 4.640 -0.001 0.000 0.200 176 D C 1.775 177.896 176.300 -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 -0.068 4.458 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 1.453 58.849 58.000 -1.007 0.000 1.275 177 F CB -0.399 38.016 39.000 -0.975 0.000 1.008 177 F HN -0.062 nan 8.300 nan 0.000 0.480 178 A N 0.122 122.627 122.820 -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 1.641 53.425 52.037 -0.423 0.000 0.644 178 A CB -0.619 18.216 19.000 -0.275 0.000 0.805 178 A HN 0.493 nan 8.150 nan 0.000 0.449 179 K N -0.643 119.769 120.400 0.020 0.000 2.137 179 K HA 0.141 4.460 4.320 -0.001 0.000 0.202 179 K C 2.240 178.922 176.600 0.137 0.000 1.052 179 K CA 0.762 57.152 56.287 0.171 0.000 0.961 179 K CB -0.176 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 1.077 123.917 122.820 0.033 0.000 1.972 180 A HA -0.174 4.145 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 0.990 53.090 52.037 0.104 0.000 0.635 180 A CB -0.704 18.437 19.000 0.235 0.000 0.810 180 A HN 0.408 nan 8.150 nan 0.000 0.446 181 F N -0.358 119.390 119.950 -0.337 0.000 2.154 181 F HA -0.247 4.280 4.527 -0.001 0.000 0.301 181 F C 1.766 177.340 175.800 -0.377 0.000 1.087 181 F CA 1.729 59.465 58.000 -0.440 0.000 1.274 181 F CB -0.555 38.036 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 4.454 4.660 -0.001 0.000 0.281 182 W C 2.131 178.480 176.519 -0.284 0.000 1.219 182 W CA 0.991 58.185 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 0.014 nan 8.180 nan 0.000 0.556 183 N N 0.135 118.740 118.700 -0.159 0.000 2.396 183 N HA -0.089 4.650 4.740 -0.001 0.000 0.180 183 N C 1.405 176.697 175.510 -0.363 0.000 1.028 183 N CA 1.754 54.620 53.050 -0.306 0.000 0.893 183 N CB -0.266 37.806 38.487 -0.691 0.000 0.967 183 N HN 0.250 nan 8.380 nan 0.000 0.440 184 V N -2.423 117.236 119.914 -0.425 0.000 3.276 184 V HA 0.305 4.425 4.120 -0.001 0.000 0.319 184 V C 0.524 176.321 176.094 -0.494 0.000 1.427 184 V CA -0.421 61.641 62.300 -0.397 0.000 1.102 184 V CB -0.085 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 2.682 122.213 119.914 -0.639 0.000 2.637 185 V HA 0.231 4.351 4.120 -0.001 0.000 0.296 185 V C 0.683 176.413 176.094 -0.607 0.000 1.046 185 V CA 0.234 62.051 62.300 -0.805 0.000 1.066 185 V CB 0.936 32.076 31.823 -1.138 0.000 0.968 185 V HN 0.608 nan 8.190 nan 0.000 0.483 186 N N 3.763 122.175 118.700 -0.480 0.000 3.083 186 N HA 0.146 4.885 4.740 -0.001 0.000 0.260 186 N C 0.588 175.973 175.510 -0.208 0.000 1.163 186 N CA -0.372 52.528 53.050 -0.249 0.000 1.060 186 N CB -0.010 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 -0.167 4.492 4.660 -0.001 0.000 0.283 187 W C 2.098 178.615 176.519 -0.003 0.000 1.215 187 W CA 0.820 58.159 57.345 -0.010 0.000 1.211 187 W CB -0.164 29.274 29.460 -0.037 0.000 1.131 187 W HN 0.562 nan 8.180 nan 0.000 0.552 188 A N 0.271 123.196 122.820 0.175 0.000 1.877 188 A HA -0.282 4.037 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 2.220 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 -0.672 119.776 120.400 0.079 0.000 2.097 189 D HA -0.130 4.510 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 -0.044 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 0.149 120.126 119.914 0.104 0.000 2.343 190 V HA -0.264 3.855 4.120 -0.001 0.000 0.247 190 V C 2.498 178.713 176.094 0.202 0.000 1.051 190 V CA 1.840 64.237 62.300 0.162 0.000 1.036 190 V CB -0.796 31.151 31.823 0.206 0.000 0.654 190 V HN 0.271 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 4.131 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 2.094 58.000 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 0.171 115.941 115.700 0.117 0.000 2.356 192 S HA -0.177 4.292 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 1.190 59.436 58.200 0.077 0.000 1.005 192 S CB -0.033 63.205 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 2.297 178.627 176.300 0.050 0.000 1.135 193 R CA 1.805 57.950 56.100 0.073 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 0.934 121.209 120.300 -0.041 0.000 2.181 194 Y HA -0.183 4.367 4.550 -0.001 0.000 0.288 194 Y C 2.162 177.938 175.900 -0.206 0.000 1.146 194 Y CA 1.178 59.196 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 0.574 123.302 122.820 -0.155 0.000 1.902 195 A HA -0.122 4.198 4.320 -0.001 0.000 0.217 195 A C 2.458 179.886 177.584 -0.260 0.000 1.181 195 A CA 2.028 53.924 52.037 -0.236 0.000 0.623 195 A CB -1.534 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 -0.163 0.000 1.877 196 A HA 0.137 4.456 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 2.226 54.190 52.037 -0.121 0.000 0.620 196 A CB -1.100 17.868 19.000 -0.053 0.000 0.822 196 A HN 1.123 nan 8.150 nan 0.000 0.443 197 A N -0.447 122.223 122.820 -0.250 0.000 1.972 197 A HA -0.082 4.237 4.320 -0.001 0.000 0.219 197 A C 2.242 179.519 177.584 -0.513 0.000 1.169 197 A CA 2.342 54.191 52.037 -0.313 0.000 0.635 197 A CB -1.157 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 -3.487 110.623 114.554 -0.740 0.000 3.107 198 T HA 0.285 4.634 4.350 -0.001 0.000 0.249 198 T C 0.883 175.419 174.700 -0.272 0.000 1.096 198 T CA 0.531 62.255 62.100 -0.626 0.000 1.012 198 T CB -0.042 68.272 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