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 1gb5_1_A DATA FIRST_RESID 1 DATA SEQUENCE KVFERcELAR TLKRLGMDGY RGISLANWMc LAKWESGYNT RATNYNAGDR DATA SEQUENCE STDYGIFQIN SRYWcNDGKT PGAGNAcHLS cSALLQDNIA DAVAcAKRVV DATA SEQUENCE RDPQGIRAWV AWRNRcQNRD VRQYVQGcGV 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 1 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.575 176.600 -0.042 0.000 0.988 1 K CA 0.000 56.223 56.287 -0.106 0.000 0.838 1 K CB 0.000 32.348 32.500 -0.253 0.000 1.064 2 V N 5.372 125.258 119.914 -0.048 0.000 2.311 2 V HA 0.391 4.515 4.120 0.005 0.000 0.275 2 V C -0.245 175.878 176.094 0.047 0.000 1.022 2 V CA -0.558 61.776 62.300 0.057 0.000 0.830 2 V CB 0.185 32.034 31.823 0.044 0.000 1.012 2 V HN 0.578 nan 8.190 nan 0.000 0.452 3 F N 2.537 122.493 119.950 0.010 0.000 2.496 3 F HA 0.223 4.752 4.527 0.004 0.000 0.344 3 F C 1.233 177.010 175.800 -0.038 0.000 1.155 3 F CA 0.210 58.180 58.000 -0.051 0.000 1.302 3 F CB 0.630 39.543 39.000 -0.146 0.000 1.159 3 F HN 0.443 nan 8.300 nan 0.000 0.595 4 E N 1.831 122.107 120.200 0.127 0.000 2.277 4 E HA 0.169 4.522 4.350 0.005 0.000 0.274 4 E C 0.904 177.474 176.600 -0.050 0.000 1.022 4 E CA -0.630 55.806 56.400 0.061 0.000 0.853 4 E CB 1.429 31.148 29.700 0.031 0.000 1.086 4 E HN 0.565 nan 8.360 nan 0.000 0.397 5 R N 1.620 122.066 120.500 -0.090 0.000 2.154 5 R HA -0.261 4.083 4.340 0.005 0.000 0.236 5 R C 1.851 178.049 176.300 -0.170 0.000 1.121 5 R CA 2.586 58.549 56.100 -0.228 0.000 0.915 5 R CB -0.564 29.747 30.300 0.019 0.000 0.856 5 R HN 0.679 nan 8.270 nan 0.000 0.431 6 c N 0.504 119.070 118.600 -0.056 0.000 2.422 6 c HA -0.056 4.517 4.570 0.005 0.000 0.279 6 c C 2.602 176.676 174.090 -0.026 0.000 1.305 6 c CA 0.928 57.238 56.329 -0.031 0.000 1.757 6 c CB -0.975 41.533 42.510 -0.004 0.000 1.962 6 c HN 0.689 nan 8.230 nan 0.000 0.499 7 E N 0.716 120.917 120.200 0.002 0.000 2.085 7 E HA -0.258 4.095 4.350 0.005 0.000 0.194 7 E C 2.049 178.698 176.600 0.081 0.000 0.994 7 E CA 1.297 57.738 56.400 0.068 0.000 0.801 7 E CB -0.226 29.543 29.700 0.115 0.000 0.743 7 E HN 0.530 nan 8.360 nan 0.000 0.453 8 L N 0.913 122.118 121.223 -0.030 0.000 2.056 8 L HA -0.028 4.316 4.340 0.005 0.000 0.207 8 L C 2.352 179.059 176.870 -0.271 0.000 1.078 8 L CA 2.103 56.727 54.840 -0.360 0.000 0.749 8 L CB -0.744 40.893 42.059 -0.702 0.000 0.901 8 L HN 0.197 nan 8.230 nan 0.000 0.433 9 A N -0.194 122.522 122.820 -0.174 0.000 1.917 9 A HA -0.255 4.069 4.320 0.005 0.000 0.219 9 A C 2.438 179.989 177.584 -0.056 0.000 1.182 9 A CA 2.092 54.077 52.037 -0.086 0.000 0.633 9 A CB -0.581 18.401 19.000 -0.030 0.000 0.819 9 A HN 0.532 nan 8.150 nan 0.000 0.448 10 R N -1.305 119.172 120.500 -0.039 0.000 2.090 10 R HA -0.048 4.295 4.340 0.005 0.000 0.228 10 R C 2.243 178.526 176.300 -0.029 0.000 1.110 10 R CA 1.563 57.652 56.100 -0.018 0.000 0.973 10 R CB -0.649 29.651 30.300 0.000 0.000 0.869 10 R HN 0.523 nan 8.270 nan 0.000 0.440 11 T N 1.736 116.267 114.554 -0.040 0.000 2.746 11 T HA -0.094 4.259 4.350 0.005 0.000 0.267 11 T C 1.864 176.501 174.700 -0.104 0.000 1.039 11 T CA 1.053 63.127 62.100 -0.043 0.000 1.142 11 T CB -0.095 68.764 68.868 -0.015 0.000 0.866 11 T HN 0.126 nan 8.240 nan 0.000 0.444 12 L N 0.413 121.545 121.223 -0.152 0.000 2.109 12 L HA -0.018 4.325 4.340 0.005 0.000 0.207 12 L C 2.691 179.493 176.870 -0.112 0.000 1.086 12 L CA 1.201 55.941 54.840 -0.166 0.000 0.760 12 L CB -0.384 41.573 42.059 -0.170 0.000 0.910 12 L HN 0.184 nan 8.230 nan 0.000 0.437 13 K N 0.371 120.736 120.400 -0.058 0.000 2.057 13 K HA -0.204 4.120 4.320 0.005 0.000 0.207 13 K C 2.286 178.870 176.600 -0.025 0.000 1.049 13 K CA 1.306 57.581 56.287 -0.021 0.000 0.931 13 K CB 0.036 32.538 32.500 0.003 0.000 0.714 13 K HN 0.059 nan 8.250 nan 0.000 0.440 14 R N 0.266 120.748 120.500 -0.030 0.000 2.152 14 R HA -0.022 4.321 4.340 0.005 0.000 0.232 14 R C 1.737 178.015 176.300 -0.037 0.000 1.117 14 R CA 0.981 57.068 56.100 -0.023 0.000 0.981 14 R CB -0.032 30.258 30.300 -0.017 0.000 0.870 14 R HN 0.215 nan 8.270 nan 0.000 0.451 15 L N -0.612 120.572 121.223 -0.066 0.000 2.612 15 L HA 0.187 4.530 4.340 0.005 0.000 0.230 15 L C 0.932 177.737 176.870 -0.109 0.000 1.140 15 L CA 0.357 55.141 54.840 -0.094 0.000 0.896 15 L CB 0.337 42.318 42.059 -0.130 0.000 1.065 15 L HN 0.448 nan 8.230 nan 0.000 0.447 16 G N -0.633 108.128 108.800 -0.065 0.000 2.147 16 G HA2 -0.293 3.670 3.960 0.005 0.000 0.244 16 G HA3 -0.293 3.670 3.960 0.005 0.000 0.244 16 G C 0.850 175.741 174.900 -0.015 0.000 1.005 16 G CA 0.278 45.365 45.100 -0.021 0.000 0.713 16 G HN 0.151 nan 8.290 nan 0.000 0.515 17 M N 0.152 119.696 119.600 -0.093 0.000 2.447 17 M HA 0.112 4.595 4.480 0.005 0.000 0.264 17 M C 0.920 177.359 176.300 0.230 0.000 1.095 17 M CA 0.377 55.608 55.300 -0.115 0.000 1.125 17 M CB -0.538 31.735 32.600 -0.544 0.000 1.389 17 M HN 0.231 nan 8.290 nan 0.000 0.459 18 D N 1.283 121.783 120.400 0.167 0.000 2.357 18 D HA 0.277 4.920 4.640 0.005 0.000 0.265 18 D C 1.125 177.542 176.300 0.195 0.000 1.334 18 D CA 1.128 55.248 54.000 0.199 0.000 0.984 18 D CB -0.101 40.770 40.800 0.118 0.000 1.077 18 D HN 0.585 nan 8.370 nan 0.000 0.514 19 G N 3.638 112.572 108.800 0.225 0.000 2.157 19 G HA2 -0.321 3.642 3.960 0.005 0.000 0.239 19 G HA3 -0.321 3.642 3.960 0.005 0.000 0.239 19 G C 0.240 175.237 174.900 0.161 0.000 0.982 19 G CA 0.014 45.200 45.100 0.143 0.000 0.650 19 G HN 0.572 nan 8.290 nan 0.000 0.527 20 Y N 2.726 123.136 120.300 0.183 0.000 2.677 20 Y HA 0.367 4.921 4.550 0.005 0.000 0.335 20 Y C 1.467 177.440 175.900 0.121 0.000 1.162 20 Y CA 0.385 58.584 58.100 0.166 0.000 1.483 20 Y CB 0.329 38.930 38.460 0.235 0.000 1.209 20 Y HN 0.344 nan 8.280 nan 0.000 0.528 21 R N 4.068 124.284 120.500 -0.474 0.000 3.516 21 R HA -0.207 4.136 4.340 0.005 0.000 0.271 21 R C 1.000 177.207 176.300 -0.155 0.000 1.098 21 R CA 0.952 56.849 56.100 -0.339 0.000 0.732 21 R CB -2.277 27.823 30.300 -0.333 0.000 1.152 21 R HN 1.450 nan 8.270 nan 0.000 0.455 22 G N -0.514 108.228 108.800 -0.097 0.000 2.148 22 G HA2 -0.328 3.635 3.960 0.005 0.000 0.254 22 G HA3 -0.328 3.635 3.960 0.005 0.000 0.254 22 G C 0.251 175.106 174.900 -0.075 0.000 0.981 22 G CA 0.383 45.444 45.100 -0.066 0.000 0.670 22 G HN 0.428 nan 8.290 nan 0.000 0.528 23 I N 2.444 122.962 120.570 -0.087 0.000 2.304 23 I HA 0.387 4.560 4.170 0.005 0.000 0.291 23 I C 1.197 177.258 176.117 -0.093 0.000 1.018 23 I CA -0.256 60.907 61.300 -0.227 0.000 1.260 23 I CB 1.450 39.082 38.000 -0.614 0.000 1.390 23 I HN 0.318 nan 8.210 nan 0.000 0.475 24 S N 5.522 121.184 115.700 -0.063 0.000 2.584 24 S HA 0.080 4.553 4.470 0.005 0.000 0.270 24 S C 0.954 175.623 174.600 0.116 0.000 1.346 24 S CA -0.629 57.600 58.200 0.048 0.000 1.018 24 S CB 1.133 64.366 63.200 0.054 0.000 0.899 24 S HN 0.614 nan 8.310 nan 0.000 0.542 25 L N 2.111 123.458 121.223 0.206 0.000 2.083 25 L HA 0.052 4.395 4.340 0.005 0.000 0.209 25 L C 2.617 179.624 176.870 0.228 0.000 1.083 25 L CA 2.302 57.312 54.840 0.284 0.000 0.752 25 L CB -1.551 40.617 42.059 0.183 0.000 0.899 25 L HN 0.958 nan 8.230 nan 0.000 0.433 26 A N -0.679 122.242 122.820 0.169 0.000 1.978 26 A HA -0.223 4.100 4.320 0.005 0.000 0.220 26 A C 2.137 179.803 177.584 0.136 0.000 1.170 26 A CA 1.872 54.019 52.037 0.182 0.000 0.636 26 A CB -0.724 18.391 19.000 0.192 0.000 0.810 26 A HN 0.628 nan 8.150 nan 0.000 0.448 27 N N -1.139 117.620 118.700 0.099 0.000 2.171 27 N HA -0.156 4.587 4.740 0.005 0.000 0.184 27 N C 1.651 177.191 175.510 0.050 0.000 1.021 27 N CA 1.368 54.479 53.050 0.103 0.000 0.854 27 N CB -0.346 38.150 38.487 0.015 0.000 0.994 27 N HN 0.782 nan 8.380 nan 0.000 0.426 28 W N 1.189 122.492 121.300 0.005 0.000 2.363 28 W HA 0.001 4.663 4.660 0.004 0.000 0.296 28 W C 2.410 178.936 176.519 0.012 0.000 1.212 28 W CA 0.094 57.406 57.345 -0.054 0.000 1.260 28 W CB -0.107 29.317 29.460 -0.060 0.000 1.131 28 W HN 0.005 nan 8.180 nan 0.000 0.530 29 M N -0.761 118.978 119.600 0.232 0.000 2.117 29 M HA -0.199 4.284 4.480 0.005 0.000 0.262 29 M C 2.212 178.463 176.300 -0.083 0.000 1.065 29 M CA 1.244 56.617 55.300 0.122 0.000 1.114 29 M CB -1.929 30.755 32.600 0.140 0.000 1.361 29 M HN 0.199 nan 8.290 nan 0.000 0.408 30 c N 0.561 118.944 118.600 -0.362 0.000 2.425 30 c HA -0.140 4.433 4.570 0.005 0.000 0.277 30 c C 2.810 176.879 174.090 -0.035 0.000 1.280 30 c CA 0.758 56.718 56.329 -0.615 0.000 1.744 30 c CB -1.255 40.994 42.510 -0.436 0.000 1.989 30 c HN 0.529 nan 8.230 nan 0.000 0.491 31 L N 2.102 123.390 121.223 0.109 0.000 1.994 31 L HA 0.074 4.417 4.340 0.005 0.000 0.208 31 L C 2.654 179.587 176.870 0.105 0.000 1.071 31 L CA 2.715 57.634 54.840 0.131 0.000 0.745 31 L CB -1.001 41.043 42.059 -0.025 0.000 0.892 31 L HN 0.315 nan 8.230 nan 0.000 0.431 32 A N -0.602 122.320 122.820 0.170 0.000 1.933 32 A HA -0.239 4.085 4.320 0.005 0.000 0.218 32 A C 2.312 179.859 177.584 -0.061 0.000 1.175 32 A CA 1.895 53.995 52.037 0.105 0.000 0.628 32 A CB -0.638 18.436 19.000 0.123 0.000 0.814 32 A HN 0.476 nan 8.150 nan 0.000 0.444 33 K N -0.571 119.714 120.400 -0.193 0.000 1.991 33 K HA -0.188 4.135 4.320 0.005 0.000 0.212 33 K C 1.566 177.778 176.600 -0.646 0.000 1.049 33 K CA 2.123 57.947 56.287 -0.771 0.000 0.932 33 K CB -0.666 31.416 32.500 -0.697 0.000 0.717 33 K HN 0.634 nan 8.250 nan 0.000 0.441 34 W N 1.075 122.293 121.300 -0.137 0.000 2.467 34 W HA 0.027 4.688 4.660 0.002 0.000 0.275 34 W C 2.113 178.611 176.519 -0.035 0.000 1.239 34 W CA 0.302 57.605 57.345 -0.071 0.000 1.266 34 W CB 0.143 29.581 29.460 -0.037 0.000 1.112 34 W HN 0.133 nan 8.180 nan 0.000 0.576 35 E N -0.227 120.054 120.200 0.134 0.000 2.072 35 E HA -0.116 4.237 4.350 0.005 0.000 0.190 35 E C 1.912 178.550 176.600 0.063 0.000 0.982 35 E CA 1.845 58.319 56.400 0.123 0.000 0.803 35 E CB -0.441 29.326 29.700 0.111 0.000 0.755 35 E HN 0.320 nan 8.360 nan 0.000 0.453 36 S N -2.546 113.143 115.700 -0.020 0.000 2.817 36 S HA 0.326 4.799 4.470 0.005 0.000 0.262 36 S C 1.185 175.724 174.600 -0.103 0.000 1.051 36 S CA 0.434 58.614 58.200 -0.033 0.000 1.185 36 S CB 0.909 64.101 63.200 -0.012 0.000 1.152 36 S HN 0.239 nan 8.310 nan 0.000 0.653 37 G N 1.550 110.194 108.800 -0.258 0.000 2.221 37 G HA2 -0.330 3.633 3.960 0.005 0.000 0.265 37 G HA3 -0.330 3.633 3.960 0.005 0.000 0.265 37 G C 0.262 175.013 174.900 -0.249 0.000 1.041 37 G CA 0.084 44.949 45.100 -0.392 0.000 0.807 37 G HN 1.052 nan 8.290 nan 0.000 0.502 38 Y N -3.083 117.171 120.300 -0.077 0.000 3.929 38 Y HA -0.256 4.298 4.550 0.007 0.000 0.225 38 Y C 0.984 176.902 175.900 0.030 0.000 1.200 38 Y CA 0.443 58.510 58.100 -0.055 0.000 1.791 38 Y CB -1.735 36.728 38.460 0.004 0.000 1.561 38 Y HN 0.593 nan 8.280 nan 0.000 0.657 39 N N 1.214 119.980 118.700 0.110 0.000 2.444 39 N HA 0.188 4.931 4.740 0.005 0.000 0.262 39 N C 0.872 176.422 175.510 0.067 0.000 0.974 39 N CA 0.264 53.370 53.050 0.092 0.000 0.933 39 N CB 1.300 39.815 38.487 0.046 0.000 1.137 39 N HN 0.217 nan 8.380 nan 0.000 0.498 40 T N 1.222 115.832 114.554 0.094 0.000 2.962 40 T HA -0.025 4.328 4.350 0.005 0.000 0.270 40 T C 1.216 175.957 174.700 0.068 0.000 1.088 40 T CA 0.977 63.119 62.100 0.069 0.000 1.127 40 T CB -0.030 68.899 68.868 0.103 0.000 0.883 40 T HN 0.487 nan 8.240 nan 0.000 0.493 41 R N 1.135 121.673 120.500 0.064 0.000 2.317 41 R HA 0.504 4.847 4.340 0.005 0.000 0.208 41 R C 0.894 177.237 176.300 0.073 0.000 0.914 41 R CA 0.032 56.174 56.100 0.070 0.000 1.060 41 R CB 0.033 30.363 30.300 0.050 0.000 1.015 41 R HN 0.448 nan 8.270 nan 0.000 0.498 42 A N 1.836 124.694 122.820 0.064 0.000 2.511 42 A HA 0.172 4.495 4.320 0.005 0.000 0.242 42 A C 0.384 178.000 177.584 0.054 0.000 1.069 42 A CA 0.428 52.496 52.037 0.052 0.000 0.763 42 A CB 0.130 19.156 19.000 0.044 0.000 1.001 42 A HN 0.274 nan 8.150 nan 0.000 0.498 43 T N -0.131 114.435 114.554 0.019 0.000 2.933 43 T HA 0.593 4.946 4.350 0.005 0.000 0.305 43 T C -0.956 173.724 174.700 -0.032 0.000 1.092 43 T CA -0.862 61.207 62.100 -0.052 0.000 1.008 43 T CB 1.503 70.328 68.868 -0.071 0.000 1.102 43 T HN 0.653 nan 8.240 nan 0.000 0.469 44 N N 1.270 119.934 118.700 -0.059 0.000 2.549 44 N HA 0.327 5.070 4.740 0.005 0.000 0.281 44 N C -1.721 173.796 175.510 0.011 0.000 1.084 44 N CA -0.704 52.346 53.050 0.001 0.000 0.862 44 N CB 1.153 39.652 38.487 0.020 0.000 1.333 44 N HN 0.812 nan 8.380 nan 0.000 0.523 45 Y N 3.062 123.319 120.300 -0.072 0.000 2.304 45 Y HA 0.424 4.976 4.550 0.004 0.000 0.328 45 Y C -0.464 175.421 175.900 -0.024 0.000 1.123 45 Y CA -0.450 57.614 58.100 -0.060 0.000 1.218 45 Y CB 0.748 39.183 38.460 -0.043 0.000 1.207 45 Y HN 0.454 nan 8.280 nan 0.000 0.495 46 N N 5.888 124.186 118.700 -0.670 0.000 2.699 46 N HA 0.207 4.950 4.740 0.005 0.000 0.232 46 N C 0.397 175.407 175.510 -0.833 0.000 1.027 46 N CA 0.255 52.989 53.050 -0.526 0.000 0.920 46 N CB 1.656 39.985 38.487 -0.263 0.000 1.148 46 N HN 0.891 nan 8.380 nan 0.000 0.509 47 A N 1.871 124.271 122.820 -0.701 0.000 1.978 47 A HA -0.110 4.213 4.320 0.005 0.000 0.220 47 A C 2.090 179.546 177.584 -0.214 0.000 1.170 47 A CA 1.993 53.776 52.037 -0.425 0.000 0.636 47 A CB -0.678 18.277 19.000 -0.076 0.000 0.810 47 A HN 0.588 nan 8.150 nan 0.000 0.448 48 G N 0.120 108.816 108.800 -0.173 0.000 2.448 48 G HA2 -0.163 3.801 3.960 0.005 0.000 0.219 48 G HA3 -0.163 3.801 3.960 0.005 0.000 0.219 48 G C 0.881 175.726 174.900 -0.091 0.000 1.127 48 G CA 1.550 46.592 45.100 -0.097 0.000 0.766 48 G HN 0.751 nan 8.290 nan 0.000 0.552 49 D N -2.630 117.689 120.400 -0.135 0.000 2.525 49 D HA 0.066 4.709 4.640 0.005 0.000 0.231 49 D C 1.250 177.497 176.300 -0.088 0.000 1.216 49 D CA -0.432 53.512 54.000 -0.095 0.000 0.813 49 D CB -0.167 40.586 40.800 -0.078 0.000 1.108 49 D HN 0.257 nan 8.370 nan 0.000 0.524 50 R N -0.355 120.063 120.500 -0.137 0.000 3.954 50 R HA -0.146 4.197 4.340 0.005 0.000 0.422 50 R C 0.042 176.403 176.300 0.102 0.000 1.091 50 R CA 1.065 57.186 56.100 0.035 0.000 1.168 50 R CB -3.115 27.248 30.300 0.104 0.000 1.752 50 R HN 0.487 nan 8.270 nan 0.000 0.547 51 S N -0.002 115.670 115.700 -0.048 0.000 2.713 51 S HA 0.706 5.179 4.470 0.005 0.000 0.283 51 S C 0.128 174.765 174.600 0.063 0.000 1.161 51 S CA -0.349 57.872 58.200 0.036 0.000 0.999 51 S CB 2.596 65.791 63.200 -0.009 0.000 1.039 51 S HN 0.142 nan 8.310 nan 0.000 0.548 52 T N 1.424 116.037 114.554 0.098 0.000 2.952 52 T HA 0.438 4.791 4.350 0.005 0.000 0.305 52 T C -1.779 172.827 174.700 -0.157 0.000 1.064 52 T CA -0.735 61.330 62.100 -0.059 0.000 1.008 52 T CB 1.425 70.161 68.868 -0.220 0.000 1.078 52 T HN 0.628 nan 8.240 nan 0.000 0.459 53 D N 1.851 122.153 120.400 -0.165 0.000 2.225 53 D HA 0.382 5.025 4.640 0.005 0.000 0.248 53 D C -0.824 175.387 176.300 -0.148 0.000 1.096 53 D CA 0.056 54.053 54.000 -0.004 0.000 0.863 53 D CB 1.116 41.969 40.800 0.089 0.000 1.156 53 D HN 0.422 nan 8.370 nan 0.000 0.450 54 Y N 0.256 120.663 120.300 0.178 0.000 2.446 54 Y HA 0.485 5.039 4.550 0.006 0.000 0.345 54 Y C 1.196 177.178 175.900 0.138 0.000 0.984 54 Y CA -0.329 57.858 58.100 0.145 0.000 1.058 54 Y CB 2.101 40.642 38.460 0.135 0.000 1.220 54 Y HN 0.642 nan 8.280 nan 0.000 0.455 55 G N 1.930 110.884 108.800 0.257 0.000 2.645 55 G HA2 -0.320 3.644 3.960 0.005 0.000 0.239 55 G HA3 -0.320 3.644 3.960 0.005 0.000 0.239 55 G C 0.678 175.608 174.900 0.050 0.000 1.331 55 G CA 0.073 45.257 45.100 0.140 0.000 0.890 55 G HN 0.875 nan 8.290 nan 0.000 0.572 56 I N -0.470 120.041 120.570 -0.098 0.000 2.454 56 I HA 0.059 4.232 4.170 0.005 0.000 0.254 56 I C 1.970 177.894 176.117 -0.322 0.000 1.156 56 I CA 1.641 62.773 61.300 -0.280 0.000 1.433 56 I CB -0.145 37.552 38.000 -0.505 0.000 1.082 56 I HN 0.404 nan 8.210 nan 0.000 0.432 57 F N 0.140 120.113 119.950 0.037 0.000 2.678 57 F HA 0.199 4.729 4.527 0.006 0.000 0.305 57 F C 0.557 176.471 175.800 0.189 0.000 1.090 57 F CA -0.524 57.474 58.000 -0.004 0.000 1.272 57 F CB 0.304 39.292 39.000 -0.019 0.000 1.060 57 F HN -0.052 nan 8.300 nan 0.000 0.576 58 Q N 1.446 121.446 119.800 0.332 0.000 2.443 58 Q HA -0.200 4.143 4.340 0.005 0.000 0.337 58 Q C -0.380 175.893 176.000 0.454 0.000 1.401 58 Q CA 0.682 56.686 55.803 0.335 0.000 0.943 58 Q CB -1.827 27.079 28.738 0.280 0.000 1.177 58 Q HN 0.528 nan 8.270 nan 0.000 0.394 59 I N 1.147 121.990 120.570 0.455 0.000 2.416 59 I HA 0.079 4.252 4.170 0.005 0.000 0.288 59 I C 1.285 177.662 176.117 0.433 0.000 1.051 59 I CA -0.087 61.461 61.300 0.413 0.000 1.375 59 I CB 0.592 38.798 38.000 0.344 0.000 1.407 59 I HN 0.154 nan 8.210 nan 0.000 0.516 60 N N 4.045 123.008 118.700 0.437 0.000 2.513 60 N HA -0.023 4.720 4.740 0.005 0.000 0.268 60 N C 1.102 176.866 175.510 0.423 0.000 1.180 60 N CA 0.006 53.301 53.050 0.407 0.000 0.948 60 N CB 1.183 39.880 38.487 0.350 0.000 1.083 60 N HN 0.721 nan 8.380 nan 0.000 0.455 61 S N 3.307 119.208 115.700 0.335 0.000 2.474 61 S HA -0.137 4.336 4.470 0.005 0.000 0.235 61 S C 1.756 176.382 174.600 0.043 0.000 0.997 61 S CA 0.342 58.691 58.200 0.248 0.000 0.949 61 S CB 0.027 63.424 63.200 0.330 0.000 0.766 61 S HN 0.671 nan 8.310 nan 0.000 0.517 62 R N 1.193 121.650 120.500 -0.072 0.000 2.083 62 R HA -0.076 4.267 4.340 0.005 0.000 0.237 62 R C 1.187 177.149 176.300 -0.563 0.000 1.137 62 R CA 2.014 57.882 56.100 -0.387 0.000 0.951 62 R CB -0.695 29.206 30.300 -0.664 0.000 0.851 62 R HN 0.625 nan 8.270 nan 0.000 0.434 63 Y N -3.591 116.503 120.300 -0.344 0.000 2.526 63 Y HA 0.215 4.768 4.550 0.005 0.000 0.265 63 Y C 1.355 176.798 175.900 -0.761 0.000 1.092 63 Y CA -0.310 57.375 58.100 -0.691 0.000 1.277 63 Y CB -0.111 37.638 38.460 -1.186 0.000 1.228 63 Y HN 0.019 nan 8.280 nan 0.000 0.507 64 W N -0.070 121.311 121.300 0.136 0.000 2.683 64 W HA 0.280 4.943 4.660 0.005 0.000 0.267 64 W C 0.497 177.028 176.519 0.021 0.000 1.243 64 W CA 0.017 57.402 57.345 0.067 0.000 1.380 64 W CB 0.209 29.722 29.460 0.088 0.000 1.063 64 W HN 0.005 nan 8.180 nan 0.000 0.599 65 c N -0.676 118.041 118.600 0.194 0.000 3.090 65 c HA 0.630 5.203 4.570 0.005 0.000 0.305 65 c C -0.687 173.413 174.090 0.018 0.000 1.292 65 c CA -1.406 54.974 56.329 0.084 0.000 1.482 65 c CB 0.963 43.513 42.510 0.066 0.000 1.897 65 c HN 0.151 nan 8.230 nan 0.000 0.469 66 N N 1.077 119.765 118.700 -0.020 0.000 2.422 66 N HA 0.471 5.214 4.740 0.005 0.000 0.266 66 N C 0.125 175.609 175.510 -0.044 0.000 1.007 66 N CA -0.025 53.010 53.050 -0.025 0.000 0.941 66 N CB 1.031 39.505 38.487 -0.022 0.000 1.115 66 N HN 0.867 nan 8.380 nan 0.000 0.492 67 D N 2.091 122.487 120.400 -0.008 0.000 2.500 67 D HA 0.186 4.829 4.640 0.005 0.000 0.217 67 D C 1.077 177.393 176.300 0.026 0.000 1.159 67 D CA 0.231 54.233 54.000 0.003 0.000 0.828 67 D CB -0.389 40.464 40.800 0.088 0.000 1.039 67 D HN 0.686 nan 8.370 nan 0.000 0.512 68 G N 1.984 110.793 108.800 0.016 0.000 2.189 68 G HA2 -0.384 3.580 3.960 0.005 0.000 0.267 68 G HA3 -0.384 3.580 3.960 0.005 0.000 0.267 68 G C 0.688 175.601 174.900 0.021 0.000 0.975 68 G CA 0.850 45.958 45.100 0.013 0.000 0.644 68 G HN 0.637 nan 8.290 nan 0.000 0.537 69 K N -0.753 119.671 120.400 0.040 0.000 2.706 69 K HA 0.448 4.771 4.320 0.005 0.000 0.203 69 K C -0.289 176.347 176.600 0.061 0.000 1.102 69 K CA -0.043 56.271 56.287 0.044 0.000 1.058 69 K CB 0.634 33.159 32.500 0.043 0.000 0.779 69 K HN 0.141 nan 8.250 nan 0.000 0.483 70 T N 2.817 117.398 114.554 0.044 0.000 2.815 70 T HA 0.341 4.694 4.350 0.005 0.000 0.289 70 T C -2.747 171.940 174.700 -0.021 0.000 1.000 70 T CA -1.630 60.486 62.100 0.027 0.000 0.958 70 T CB 1.686 70.574 68.868 0.034 0.000 0.944 70 T HN -0.025 nan 8.240 nan 0.000 0.442 71 P HA 0.154 nan 4.420 nan 0.000 0.264 71 P C 1.284 178.534 177.300 -0.083 0.000 1.179 71 P CA 0.818 63.890 63.100 -0.047 0.000 0.763 71 P CB 0.245 31.921 31.700 -0.040 0.000 0.806 72 G N 2.184 110.942 108.800 -0.070 0.000 2.262 72 G HA2 -0.355 3.608 3.960 0.005 0.000 0.269 72 G HA3 -0.355 3.608 3.960 0.005 0.000 0.269 72 G C 0.612 175.445 174.900 -0.113 0.000 0.984 72 G CA 0.438 45.489 45.100 -0.082 0.000 0.649 72 G HN 0.938 nan 8.290 nan 0.000 0.548 73 A N 0.355 123.095 122.820 -0.133 0.000 2.600 73 A HA 0.457 4.780 4.320 0.005 0.000 0.244 73 A C 1.345 178.844 177.584 -0.141 0.000 1.016 73 A CA 1.374 53.310 52.037 -0.167 0.000 0.778 73 A CB -0.068 18.863 19.000 -0.115 0.000 0.920 73 A HN 1.826 nan 8.150 nan 0.000 0.513 74 G N 0.636 109.326 108.800 -0.182 0.000 2.580 74 G HA2 0.425 4.388 3.960 0.005 0.000 0.278 74 G HA3 0.425 4.388 3.960 0.005 0.000 0.278 74 G C 0.156 174.962 174.900 -0.157 0.000 1.212 74 G CA -0.152 44.852 45.100 -0.160 0.000 0.939 74 G HN 0.884 nan 8.290 nan 0.000 0.513 75 N N -0.812 117.777 118.700 -0.185 0.000 2.687 75 N HA 0.280 5.023 4.740 0.005 0.000 0.275 75 N C 1.084 176.388 175.510 -0.343 0.000 1.789 75 N CA 0.133 53.077 53.050 -0.176 0.000 0.806 75 N CB 0.709 39.106 38.487 -0.149 0.000 1.256 75 N HN 0.434 nan 8.380 nan 0.000 0.500 76 A N -0.330 122.363 122.820 -0.212 0.000 2.024 76 A HA -0.113 4.210 4.320 0.005 0.000 0.220 76 A C 1.824 179.418 177.584 0.016 0.000 1.164 76 A CA 1.329 53.285 52.037 -0.136 0.000 0.643 76 A CB -0.497 18.473 19.000 -0.050 0.000 0.806 76 A HN 0.609 nan 8.150 nan 0.000 0.451 77 c N -1.908 116.770 118.600 0.130 0.000 2.626 77 c HA 0.251 4.824 4.570 0.005 0.000 0.266 77 c C 0.557 174.763 174.090 0.193 0.000 1.317 77 c CA -0.044 56.406 56.329 0.202 0.000 1.716 77 c CB -1.960 40.677 42.510 0.212 0.000 1.819 77 c HN 0.794 nan 8.230 nan 0.000 0.578 78 H N -0.470 118.656 119.070 0.094 0.000 2.592 78 H HA -0.138 4.421 4.556 0.005 0.000 0.323 78 H C -0.482 174.873 175.328 0.045 0.000 1.117 78 H CA 0.588 56.669 56.048 0.056 0.000 1.120 78 H CB -1.642 28.148 29.762 0.046 0.000 1.561 78 H HN 0.477 nan 8.280 nan 0.000 0.409 79 L N -0.464 120.813 121.223 0.090 0.000 2.424 79 L HA 0.448 4.791 4.340 0.005 0.000 0.258 79 L C 0.280 177.157 176.870 0.012 0.000 0.995 79 L CA -1.000 53.874 54.840 0.057 0.000 0.821 79 L CB 2.210 44.304 42.059 0.059 0.000 1.383 79 L HN 0.235 nan 8.230 nan 0.000 0.410 80 S N -0.417 115.277 115.700 -0.011 0.000 2.565 80 S HA 0.083 4.556 4.470 0.005 0.000 0.276 80 S C 1.061 175.593 174.600 -0.114 0.000 1.326 80 S CA -0.640 57.528 58.200 -0.053 0.000 1.045 80 S CB 0.965 64.138 63.200 -0.044 0.000 0.918 80 S HN 0.710 nan 8.310 nan 0.000 0.505 81 c N 3.494 121.954 118.600 -0.233 0.000 2.419 81 c HA -0.022 4.551 4.570 0.005 0.000 0.283 81 c C 3.018 176.838 174.090 -0.450 0.000 1.373 81 c CA 1.002 57.028 56.329 -0.505 0.000 1.781 81 c CB -1.848 39.997 42.510 -1.109 0.000 1.886 81 c HN 1.001 nan 8.230 nan 0.000 0.520 82 S N 1.022 116.569 115.700 -0.254 0.000 2.383 82 S HA -0.157 4.317 4.470 0.005 0.000 0.229 82 S C 2.032 176.598 174.600 -0.057 0.000 1.030 82 S CA 1.535 59.665 58.200 -0.117 0.000 1.002 82 S CB -0.251 62.912 63.200 -0.063 0.000 0.829 82 S HN 0.653 nan 8.310 nan 0.000 0.467 83 A N 0.908 123.698 122.820 -0.051 0.000 2.070 83 A HA 0.118 4.441 4.320 0.005 0.000 0.220 83 A C 1.851 179.441 177.584 0.010 0.000 1.159 83 A CA 1.040 53.071 52.037 -0.011 0.000 0.656 83 A CB -0.534 18.466 19.000 -0.000 0.000 0.800 83 A HN 0.613 nan 8.150 nan 0.000 0.453 84 L N -0.995 120.231 121.223 0.004 0.000 2.612 84 L HA 0.186 4.529 4.340 0.005 0.000 0.230 84 L C 0.894 177.819 176.870 0.091 0.000 1.140 84 L CA 0.064 54.942 54.840 0.064 0.000 0.896 84 L CB -0.082 42.044 42.059 0.112 0.000 1.065 84 L HN 0.306 nan 8.230 nan 0.000 0.447 85 L N -0.874 120.390 121.223 0.068 0.000 2.959 85 L HA 0.230 4.573 4.340 0.005 0.000 0.259 85 L C 0.456 177.359 176.870 0.055 0.000 1.185 85 L CA -0.117 54.775 54.840 0.087 0.000 0.998 85 L CB 0.305 42.430 42.059 0.110 0.000 1.337 85 L HN 0.269 nan 8.230 nan 0.000 0.555 86 Q N 0.089 119.914 119.800 0.042 0.000 2.306 86 Q HA 0.042 4.385 4.340 0.005 0.000 0.241 86 Q C 0.157 176.180 176.000 0.038 0.000 0.948 86 Q CA -0.454 55.367 55.803 0.031 0.000 0.886 86 Q CB 1.508 30.261 28.738 0.024 0.000 1.227 86 Q HN 0.011 nan 8.270 nan 0.000 0.457 87 D N 0.474 120.886 120.400 0.020 0.000 2.144 87 D HA -0.123 4.520 4.640 0.005 0.000 0.200 87 D C 0.254 176.587 176.300 0.055 0.000 0.978 87 D CA 0.995 54.999 54.000 0.006 0.000 0.833 87 D CB 0.067 40.837 40.800 -0.050 0.000 0.961 87 D HN 0.377 nan 8.370 nan 0.000 0.470 88 N N 1.103 119.828 118.700 0.042 0.000 2.442 88 N HA -0.002 4.741 4.740 0.005 0.000 0.265 88 N C 0.866 176.413 175.510 0.063 0.000 1.138 88 N CA -0.051 53.034 53.050 0.059 0.000 0.956 88 N CB 0.742 39.246 38.487 0.027 0.000 1.067 88 N HN 0.157 nan 8.380 nan 0.000 0.474 89 I N 1.415 122.031 120.570 0.075 0.000 3.812 89 I HA 0.191 4.365 4.170 0.005 0.000 0.320 89 I C 1.560 177.670 176.117 -0.011 0.000 1.276 89 I CA -0.295 61.011 61.300 0.011 0.000 1.164 89 I CB 0.038 37.990 38.000 -0.080 0.000 1.009 89 I HN 0.337 nan 8.210 nan 0.000 0.431 90 A N 2.022 124.839 122.820 -0.005 0.000 1.883 90 A HA -0.227 4.096 4.320 0.005 0.000 0.217 90 A C 1.921 179.493 177.584 -0.020 0.000 1.186 90 A CA 2.323 54.346 52.037 -0.024 0.000 0.624 90 A CB -0.630 18.360 19.000 -0.017 0.000 0.822 90 A HN 0.481 nan 8.150 nan 0.000 0.444 91 D N -0.107 120.294 120.400 0.002 0.000 2.117 91 D HA -0.046 4.597 4.640 0.005 0.000 0.197 91 D C 2.248 178.568 176.300 0.033 0.000 0.987 91 D CA 1.551 55.560 54.000 0.015 0.000 0.829 91 D CB -0.492 40.322 40.800 0.024 0.000 0.961 91 D HN 0.430 nan 8.370 nan 0.000 0.460 92 A N 0.559 123.411 122.820 0.053 0.000 1.933 92 A HA -0.129 4.194 4.320 0.005 0.000 0.218 92 A C 2.521 180.197 177.584 0.154 0.000 1.175 92 A CA 1.117 53.231 52.037 0.127 0.000 0.628 92 A CB -0.690 18.372 19.000 0.103 0.000 0.814 92 A HN 0.151 nan 8.150 nan 0.000 0.444 93 V N -0.296 119.654 119.914 0.059 0.000 2.427 93 V HA -0.208 3.915 4.120 0.005 0.000 0.248 93 V C 3.028 178.995 176.094 -0.212 0.000 1.051 93 V CA 1.787 64.027 62.300 -0.100 0.000 1.048 93 V CB -1.027 30.697 31.823 -0.165 0.000 0.666 93 V HN 0.615 nan 8.190 nan 0.000 0.456 94 A N -1.291 121.456 122.820 -0.121 0.000 1.933 94 A HA -0.282 4.041 4.320 0.005 0.000 0.218 94 A C 2.397 179.932 177.584 -0.082 0.000 1.175 94 A CA 2.062 54.030 52.037 -0.114 0.000 0.628 94 A CB -1.120 17.852 19.000 -0.046 0.000 0.814 94 A HN 0.598 nan 8.150 nan 0.000 0.444 95 c N -0.862 117.722 118.600 -0.027 0.000 2.457 95 c HA 0.202 4.775 4.570 0.005 0.000 0.278 95 c C 3.152 177.192 174.090 -0.082 0.000 1.309 95 c CA 0.968 57.299 56.329 0.003 0.000 1.735 95 c CB -1.259 41.296 42.510 0.076 0.000 1.992 95 c HN 0.664 nan 8.230 nan 0.000 0.493 96 A N 0.182 122.928 122.820 -0.124 0.000 1.972 96 A HA -0.154 4.169 4.320 0.005 0.000 0.219 96 A C 2.200 179.718 177.584 -0.110 0.000 1.169 96 A CA 1.666 53.603 52.037 -0.167 0.000 0.635 96 A CB -0.513 18.067 19.000 -0.700 0.000 0.810 96 A HN 0.753 nan 8.150 nan 0.000 0.446 97 K N -0.838 119.411 120.400 -0.252 0.000 2.057 97 K HA -0.160 4.163 4.320 0.005 0.000 0.206 97 K C 2.334 178.961 176.600 0.045 0.000 1.050 97 K CA 1.475 57.625 56.287 -0.228 0.000 0.935 97 K CB -0.148 31.974 32.500 -0.630 0.000 0.715 97 K HN 0.342 nan 8.250 nan 0.000 0.439 98 R N 1.423 121.917 120.500 -0.010 0.000 2.083 98 R HA -0.122 4.221 4.340 0.005 0.000 0.237 98 R C 1.880 178.159 176.300 -0.035 0.000 1.137 98 R CA 1.518 57.651 56.100 0.055 0.000 0.951 98 R CB -0.874 29.488 30.300 0.104 0.000 0.851 98 R HN -0.022 nan 8.270 nan 0.000 0.434 99 V N 0.758 120.481 119.914 -0.318 0.000 2.255 99 V HA -0.255 3.868 4.120 0.005 0.000 0.247 99 V C 2.345 178.282 176.094 -0.261 0.000 1.051 99 V CA 1.947 63.825 62.300 -0.703 0.000 1.018 99 V CB -0.752 30.443 31.823 -1.046 0.000 0.641 99 V HN 0.474 nan 8.190 nan 0.000 0.445 100 V N -1.209 118.688 119.914 -0.029 0.000 3.078 100 V HA -0.116 4.007 4.120 0.005 0.000 0.265 100 V C 2.219 178.347 176.094 0.057 0.000 1.122 100 V CA 1.482 63.814 62.300 0.053 0.000 1.141 100 V CB -1.079 30.860 31.823 0.193 0.000 0.735 100 V HN 0.443 nan 8.190 nan 0.000 0.498 101 R N 0.429 120.986 120.500 0.096 0.000 2.280 101 R HA 0.058 4.401 4.340 0.005 0.000 0.207 101 R C 0.300 176.626 176.300 0.044 0.000 1.043 101 R CA 0.550 56.697 56.100 0.079 0.000 1.006 101 R CB -0.227 30.145 30.300 0.120 0.000 0.885 101 R HN 0.540 nan 8.270 nan 0.000 0.467 102 D N -0.002 120.422 120.400 0.041 0.000 2.344 102 D HA 0.063 4.706 4.640 0.005 0.000 0.244 102 D C -1.436 174.859 176.300 -0.009 0.000 1.134 102 D CA -1.918 52.103 54.000 0.036 0.000 0.930 102 D CB 0.649 41.499 40.800 0.084 0.000 1.175 102 D HN -0.247 nan 8.370 nan 0.000 0.437 103 P HA -0.239 nan 4.420 nan 0.000 0.218 103 P C 1.126 178.400 177.300 -0.043 0.000 1.165 103 P CA 1.709 64.793 63.100 -0.027 0.000 0.922 103 P CB 0.203 31.888 31.700 -0.024 0.000 0.794 104 Q N -1.300 118.470 119.800 -0.051 0.000 2.181 104 Q HA -0.059 4.284 4.340 0.005 0.000 0.205 104 Q C 1.441 177.378 176.000 -0.104 0.000 0.980 104 Q CA 1.161 56.924 55.803 -0.066 0.000 0.862 104 Q CB -0.611 28.085 28.738 -0.071 0.000 0.905 104 Q HN 0.311 nan 8.270 nan 0.000 0.429 105 G N 0.890 109.622 108.800 -0.114 0.000 2.528 105 G HA2 -0.374 3.589 3.960 0.005 0.000 0.262 105 G HA3 -0.374 3.589 3.960 0.005 0.000 0.262 105 G C 0.449 175.225 174.900 -0.206 0.000 1.200 105 G CA 0.086 45.094 45.100 -0.153 0.000 0.951 105 G HN 0.409 nan 8.290 nan 0.000 0.566 106 I N 1.512 121.860 120.570 -0.370 0.000 2.916 106 I HA 0.008 4.181 4.170 0.005 0.000 0.267 106 I C 2.640 178.547 176.117 -0.351 0.000 1.263 106 I CA 1.270 62.289 61.300 -0.469 0.000 1.471 106 I CB -0.197 37.103 38.000 -1.166 0.000 1.089 106 I HN 0.480 nan 8.210 nan 0.000 0.468 107 R N 0.425 120.763 120.500 -0.270 0.000 2.285 107 R HA -0.040 4.303 4.340 0.005 0.000 0.213 107 R C 2.227 178.558 176.300 0.050 0.000 1.068 107 R CA 0.830 56.936 56.100 0.011 0.000 1.004 107 R CB -0.295 30.032 30.300 0.044 0.000 0.873 107 R HN 0.399 nan 8.270 nan 0.000 0.467 108 A N 0.654 123.426 122.820 -0.080 0.000 2.024 108 A HA -0.130 4.193 4.320 0.005 0.000 0.220 108 A C 0.350 177.831 177.584 -0.172 0.000 1.164 108 A CA 0.621 52.528 52.037 -0.215 0.000 0.643 108 A CB -0.167 18.524 19.000 -0.514 0.000 0.806 108 A HN 0.295 nan 8.150 nan 0.000 0.451 109 W N 0.240 121.557 121.300 0.029 0.000 2.342 109 W HA 0.370 5.033 4.660 0.005 0.000 0.310 109 W C 0.690 177.307 176.519 0.163 0.000 1.128 109 W CA -0.826 56.581 57.345 0.104 0.000 1.322 109 W CB 1.005 30.537 29.460 0.120 0.000 1.251 109 W HN -0.010 nan 8.180 nan 0.000 0.439 110 V N 3.846 123.945 119.914 0.307 0.000 2.392 110 V HA -0.336 3.787 4.120 0.005 0.000 0.249 110 V C 2.309 178.527 176.094 0.208 0.000 1.059 110 V CA 2.617 65.046 62.300 0.215 0.000 1.051 110 V CB -1.006 30.901 31.823 0.140 0.000 0.658 110 V HN 0.705 nan 8.190 nan 0.000 0.455 111 A N -1.268 121.701 122.820 0.248 0.000 2.019 111 A HA -0.262 4.061 4.320 0.005 0.000 0.219 111 A C 1.927 179.594 177.584 0.137 0.000 1.164 111 A CA 1.687 53.821 52.037 0.162 0.000 0.644 111 A CB -0.794 18.331 19.000 0.209 0.000 0.805 111 A HN 0.780 nan 8.150 nan 0.000 0.449 112 W N 0.691 122.041 121.300 0.084 0.000 2.409 112 W HA -0.101 4.562 4.660 0.005 0.000 0.299 112 W C 2.255 178.768 176.519 -0.011 0.000 1.203 112 W CA 1.578 58.937 57.345 0.024 0.000 1.298 112 W CB -0.036 29.447 29.460 0.039 0.000 1.127 112 W HN 0.228 nan 8.180 nan 0.000 0.528 113 R N 0.070 120.678 120.500 0.180 0.000 2.081 113 R HA -0.156 4.188 4.340 0.005 0.000 0.235 113 R C 1.849 178.030 176.300 -0.197 0.000 1.131 113 R CA 1.660 57.736 56.100 -0.039 0.000 0.960 113 R CB -0.838 29.534 30.300 0.120 0.000 0.856 113 R HN 0.193 nan 8.270 nan 0.000 0.436 114 N N 0.581 119.199 118.700 -0.136 0.000 2.188 114 N HA -0.111 4.632 4.740 0.005 0.000 0.184 114 N C 1.205 176.518 175.510 -0.329 0.000 1.018 114 N CA 1.261 54.195 53.050 -0.195 0.000 0.858 114 N CB 0.042 38.436 38.487 -0.154 0.000 0.989 114 N HN 0.263 nan 8.380 nan 0.000 0.426 115 R N -1.682 118.562 120.500 -0.427 0.000 2.531 115 R HA 0.336 4.679 4.340 0.005 0.000 0.316 115 R C 0.599 176.622 176.300 -0.462 0.000 0.955 115 R CA -0.029 55.722 56.100 -0.582 0.000 1.120 115 R CB 0.571 30.179 30.300 -1.152 0.000 1.361 115 R HN 0.172 nan 8.270 nan 0.000 0.534 116 c N -0.461 117.782 118.600 -0.594 0.000 3.054 116 c HA 0.127 4.700 4.570 0.005 0.000 0.527 116 c C 0.997 174.558 174.090 -0.882 0.000 1.347 116 c CA -0.337 55.585 56.329 -0.678 0.000 2.453 116 c CB 0.091 42.069 42.510 -0.888 0.000 3.406 116 c HN 0.381 nan 8.230 nan 0.000 0.562 117 Q N 2.143 121.159 119.800 -1.307 0.000 2.286 117 Q HA 0.055 4.398 4.340 0.005 0.000 0.290 117 Q C -0.053 175.677 176.000 -0.449 0.000 1.049 117 Q CA 0.913 56.084 55.803 -1.054 0.000 0.923 117 Q CB -0.128 28.078 28.738 -0.887 0.000 1.183 117 Q HN 0.642 nan 8.270 nan 0.000 0.383 118 N N 1.844 120.390 118.700 -0.256 0.000 2.725 118 N HA -0.231 4.512 4.740 0.005 0.000 0.249 118 N C -1.153 174.284 175.510 -0.122 0.000 1.103 118 N CA 0.547 53.517 53.050 -0.134 0.000 0.707 118 N CB -0.362 38.059 38.487 -0.110 0.000 1.043 118 N HN 0.535 nan 8.380 nan 0.000 0.553 119 R N 0.106 120.528 120.500 -0.129 0.000 2.888 119 R HA 0.289 4.632 4.340 0.005 0.000 0.266 119 R C -0.799 175.494 176.300 -0.012 0.000 1.020 119 R CA -0.840 55.215 56.100 -0.075 0.000 0.963 119 R CB 0.858 31.102 30.300 -0.094 0.000 1.197 119 R HN -0.024 nan 8.270 nan 0.000 0.481 120 D N 2.141 122.552 120.400 0.018 0.000 2.402 120 D HA 0.074 4.717 4.640 0.005 0.000 0.235 120 D C 0.781 177.143 176.300 0.103 0.000 1.226 120 D CA -0.130 53.896 54.000 0.044 0.000 0.918 120 D CB 0.778 41.592 40.800 0.024 0.000 1.043 120 D HN 0.371 nan 8.370 nan 0.000 0.506 121 V N 1.849 121.856 119.914 0.154 0.000 3.444 121 V HA 0.219 4.342 4.120 0.005 0.000 0.308 121 V C 1.870 178.141 176.094 0.295 0.000 1.371 121 V CA -0.168 62.328 62.300 0.327 0.000 1.141 121 V CB -0.400 31.614 31.823 0.318 0.000 1.037 121 V HN 0.264 nan 8.190 nan 0.000 0.433 122 R N 1.870 122.456 120.500 0.144 0.000 2.105 122 R HA -0.222 4.122 4.340 0.005 0.000 0.239 122 R C 2.409 178.750 176.300 0.069 0.000 1.135 122 R CA 2.170 58.331 56.100 0.102 0.000 0.967 122 R CB -0.424 29.910 30.300 0.057 0.000 0.861 122 R HN 0.874 nan 8.270 nan 0.000 0.442 123 Q N -0.153 119.636 119.800 -0.018 0.000 2.197 123 Q HA -0.227 4.117 4.340 0.005 0.000 0.207 123 Q C 1.233 177.152 176.000 -0.136 0.000 0.984 123 Q CA 1.783 57.511 55.803 -0.126 0.000 0.869 123 Q CB -0.560 28.030 28.738 -0.246 0.000 0.906 123 Q HN 0.437 nan 8.270 nan 0.000 0.426 124 Y N 1.079 121.428 120.300 0.081 0.000 2.352 124 Y HA -0.087 4.465 4.550 0.004 0.000 0.292 124 Y C 2.212 178.150 175.900 0.064 0.000 1.136 124 Y CA 1.209 59.365 58.100 0.094 0.000 1.227 124 Y CB 0.229 38.769 38.460 0.133 0.000 0.991 124 Y HN 0.252 nan 8.280 nan 0.000 0.545 125 V N -3.682 116.338 119.914 0.176 0.000 3.528 125 V HA 0.204 4.327 4.120 0.005 0.000 0.294 125 V C 0.305 176.437 176.094 0.064 0.000 1.404 125 V CA -0.388 61.979 62.300 0.111 0.000 1.065 125 V CB -0.151 31.739 31.823 0.112 0.000 0.904 125 V HN -0.040 nan 8.190 nan 0.000 0.435 126 Q N 2.085 121.914 119.800 0.048 0.000 2.274 126 Q HA 0.361 4.704 4.340 0.005 0.000 0.280 126 Q C 1.427 177.438 176.000 0.019 0.000 1.047 126 Q CA 1.362 57.181 55.803 0.026 0.000 0.907 126 Q CB 0.504 29.248 28.738 0.009 0.000 1.171 126 Q HN 0.999 nan 8.270 nan 0.000 0.381 127 G N 2.002 110.813 108.800 0.018 0.000 2.179 127 G HA2 -0.317 3.646 3.960 0.005 0.000 0.260 127 G HA3 -0.317 3.646 3.960 0.005 0.000 0.260 127 G C 0.703 175.611 174.900 0.014 0.000 0.977 127 G CA 0.199 45.307 45.100 0.014 0.000 0.641 127 G HN 0.667 nan 8.290 nan 0.000 0.533 128 c N 0.799 119.410 118.600 0.019 0.000 2.626 128 c HA 0.539 5.112 4.570 0.005 0.000 0.266 128 c C 2.297 176.397 174.090 0.015 0.000 1.317 128 c CA 0.425 56.764 56.329 0.016 0.000 1.716 128 c CB -1.015 41.505 42.510 0.017 0.000 1.819 128 c HN 2.055 nan 8.230 nan 0.000 0.578 129 G N 1.368 110.178 108.800 0.017 0.000 2.198 129 G HA2 -0.169 3.794 3.960 0.005 0.000 0.260 129 G HA3 -0.169 3.794 3.960 0.005 0.000 0.260 129 G C 0.039 174.951 174.900 0.019 0.000 1.025 129 G CA 0.667 45.777 45.100 0.016 0.000 0.769 129 G HN 0.893 nan 8.290 nan 0.000 0.507 130 V N 0.000 119.929 119.914 0.026 0.000 2.409 130 V HA 0.000 4.123 4.120 0.005 0.000 0.244 130 V CA 0.000 62.318 62.300 0.031 0.000 1.235 130 V CB 0.000 31.844 31.823 0.035 0.000 1.184 130 V HN 0.000 nan 8.190 nan 0.000 0.556