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 1gf5_1_A DATA FIRST_RESID 1 DATA SEQUENCE KVFERcELAR TLKRLGMDGY RGISLANWMc LAKWESGYNT RATNYNAGDR DATA SEQUENCE STDYGIFQIN SRYWcNDGKT PGAVNAcHLS cSALLQDNIA DAVAcSKRVV 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 0.000 176.576 176.600 -0.041 0.000 0.988 1 K CA 0.000 56.224 56.287 -0.105 0.000 0.838 1 K CB 0.000 32.345 32.500 -0.259 0.000 1.064 2 V N 5.268 125.147 119.914 -0.058 0.000 2.311 2 V HA 0.411 4.534 4.120 0.004 0.000 0.275 2 V C -0.298 175.817 176.094 0.036 0.000 1.022 2 V CA -0.568 61.763 62.300 0.051 0.000 0.830 2 V CB 0.298 32.144 31.823 0.038 0.000 1.012 2 V HN 0.567 nan 8.190 nan 0.000 0.452 3 F N 2.418 122.381 119.950 0.022 0.000 2.450 3 F HA 0.279 4.807 4.527 0.003 0.000 0.339 3 F C 1.174 176.959 175.800 -0.025 0.000 1.146 3 F CA 0.070 58.047 58.000 -0.037 0.000 1.267 3 F CB 0.688 39.612 39.000 -0.126 0.000 1.178 3 F HN 0.440 nan 8.300 nan 0.000 0.585 4 E N 1.418 121.694 120.200 0.127 0.000 2.283 4 E HA 0.174 4.527 4.350 0.004 0.000 0.271 4 E C 0.939 177.499 176.600 -0.067 0.000 1.031 4 E CA -0.616 55.822 56.400 0.062 0.000 0.868 4 E CB 1.360 31.080 29.700 0.033 0.000 1.094 4 E HN 0.552 nan 8.360 nan 0.000 0.401 5 R N 1.494 121.934 120.500 -0.101 0.000 2.154 5 R HA -0.263 4.080 4.340 0.004 0.000 0.236 5 R C 1.810 178.001 176.300 -0.183 0.000 1.121 5 R CA 2.594 58.547 56.100 -0.244 0.000 0.915 5 R CB -0.560 29.749 30.300 0.014 0.000 0.856 5 R HN 0.673 nan 8.270 nan 0.000 0.431 6 c N 0.438 119.000 118.600 -0.063 0.000 2.435 6 c HA -0.024 4.548 4.570 0.004 0.000 0.279 6 c C 2.566 176.637 174.090 -0.031 0.000 1.321 6 c CA 0.741 57.048 56.329 -0.037 0.000 1.752 6 c CB -0.898 41.608 42.510 -0.007 0.000 1.959 6 c HN 0.678 nan 8.230 nan 0.000 0.500 7 E N 0.814 121.011 120.200 -0.006 0.000 2.051 7 E HA -0.250 4.103 4.350 0.004 0.000 0.192 7 E C 2.059 178.693 176.600 0.058 0.000 0.991 7 E CA 1.232 57.666 56.400 0.058 0.000 0.799 7 E CB -0.204 29.561 29.700 0.109 0.000 0.748 7 E HN 0.525 nan 8.360 nan 0.000 0.449 8 L N 0.886 122.080 121.223 -0.048 0.000 2.056 8 L HA -0.034 4.308 4.340 0.004 0.000 0.207 8 L C 2.315 179.035 176.870 -0.250 0.000 1.078 8 L CA 2.097 56.745 54.840 -0.320 0.000 0.749 8 L CB -0.690 40.998 42.059 -0.617 0.000 0.901 8 L HN 0.184 nan 8.230 nan 0.000 0.433 9 A N -0.288 122.432 122.820 -0.166 0.000 1.908 9 A HA -0.229 4.093 4.320 0.004 0.000 0.218 9 A C 2.435 179.985 177.584 -0.057 0.000 1.181 9 A CA 1.911 53.898 52.037 -0.084 0.000 0.627 9 A CB -0.550 18.431 19.000 -0.032 0.000 0.818 9 A HN 0.519 nan 8.150 nan 0.000 0.445 10 R N -1.153 119.321 120.500 -0.043 0.000 2.090 10 R HA -0.058 4.284 4.340 0.004 0.000 0.228 10 R C 2.254 178.533 176.300 -0.034 0.000 1.110 10 R CA 1.645 57.731 56.100 -0.023 0.000 0.973 10 R CB -0.658 29.639 30.300 -0.004 0.000 0.869 10 R HN 0.536 nan 8.270 nan 0.000 0.440 11 T N 1.806 116.331 114.554 -0.049 0.000 2.708 11 T HA -0.092 4.260 4.350 0.004 0.000 0.266 11 T C 1.917 176.552 174.700 -0.109 0.000 1.037 11 T CA 1.065 63.131 62.100 -0.057 0.000 1.146 11 T CB -0.148 68.685 68.868 -0.059 0.000 0.865 11 T HN 0.119 nan 8.240 nan 0.000 0.435 12 L N 0.573 121.703 121.223 -0.155 0.000 2.046 12 L HA -0.073 4.270 4.340 0.004 0.000 0.208 12 L C 2.720 179.513 176.870 -0.128 0.000 1.077 12 L CA 1.335 56.071 54.840 -0.174 0.000 0.747 12 L CB -0.463 41.492 42.059 -0.174 0.000 0.896 12 L HN 0.200 nan 8.230 nan 0.000 0.432 13 K N 0.360 120.718 120.400 -0.071 0.000 2.057 13 K HA -0.218 4.104 4.320 0.004 0.000 0.207 13 K C 2.320 178.898 176.600 -0.037 0.000 1.049 13 K CA 1.355 57.621 56.287 -0.034 0.000 0.931 13 K CB 0.018 32.514 32.500 -0.007 0.000 0.714 13 K HN 0.061 nan 8.250 nan 0.000 0.440 14 R N 0.299 120.775 120.500 -0.040 0.000 2.096 14 R HA -0.032 4.311 4.340 0.004 0.000 0.235 14 R C 1.835 178.107 176.300 -0.046 0.000 1.127 14 R CA 1.161 57.242 56.100 -0.031 0.000 0.968 14 R CB -0.064 30.221 30.300 -0.024 0.000 0.861 14 R HN 0.208 nan 8.270 nan 0.000 0.440 15 L N -0.543 120.633 121.223 -0.078 0.000 2.627 15 L HA 0.182 4.524 4.340 0.004 0.000 0.233 15 L C 0.909 177.703 176.870 -0.128 0.000 1.144 15 L CA 0.411 55.187 54.840 -0.107 0.000 0.892 15 L CB 0.294 42.267 42.059 -0.144 0.000 1.039 15 L HN 0.484 nan 8.230 nan 0.000 0.442 16 G N -0.605 108.143 108.800 -0.086 0.000 2.160 16 G HA2 -0.279 3.683 3.960 0.004 0.000 0.244 16 G HA3 -0.279 3.683 3.960 0.004 0.000 0.244 16 G C 0.787 175.653 174.900 -0.057 0.000 1.022 16 G CA 0.215 45.287 45.100 -0.047 0.000 0.741 16 G HN 0.144 nan 8.290 nan 0.000 0.508 17 M N 0.072 119.590 119.600 -0.137 0.000 2.476 17 M HA 0.129 4.611 4.480 0.004 0.000 0.262 17 M C 0.894 177.270 176.300 0.127 0.000 1.111 17 M CA 0.262 55.437 55.300 -0.207 0.000 1.127 17 M CB -0.466 31.775 32.600 -0.598 0.000 1.376 17 M HN 0.250 nan 8.290 nan 0.000 0.465 18 D N 1.289 121.760 120.400 0.118 0.000 2.349 18 D HA 0.263 4.905 4.640 0.004 0.000 0.266 18 D C 1.162 177.573 176.300 0.186 0.000 1.293 18 D CA 1.181 55.286 54.000 0.174 0.000 0.926 18 D CB 0.083 40.945 40.800 0.103 0.000 1.090 18 D HN 0.583 nan 8.370 nan 0.000 0.502 19 G N 3.744 112.678 108.800 0.223 0.000 2.159 19 G HA2 -0.338 3.625 3.960 0.004 0.000 0.256 19 G HA3 -0.338 3.625 3.960 0.004 0.000 0.256 19 G C 0.284 175.274 174.900 0.149 0.000 0.977 19 G CA 0.193 45.379 45.100 0.143 0.000 0.652 19 G HN 0.603 nan 8.290 nan 0.000 0.531 20 Y N 2.423 122.829 120.300 0.177 0.000 2.677 20 Y HA 0.359 4.911 4.550 0.004 0.000 0.335 20 Y C 1.478 177.456 175.900 0.131 0.000 1.162 20 Y CA 0.410 58.601 58.100 0.152 0.000 1.483 20 Y CB 0.322 38.887 38.460 0.176 0.000 1.209 20 Y HN 0.353 nan 8.280 nan 0.000 0.528 21 R N 4.064 124.244 120.500 -0.533 0.000 3.525 21 R HA -0.201 4.141 4.340 0.004 0.000 0.276 21 R C 0.980 177.184 176.300 -0.159 0.000 1.116 21 R CA 0.933 56.820 56.100 -0.355 0.000 0.745 21 R CB -2.250 27.863 30.300 -0.312 0.000 1.185 21 R HN 1.444 nan 8.270 nan 0.000 0.454 22 G N -0.375 108.361 108.800 -0.107 0.000 2.155 22 G HA2 -0.327 3.635 3.960 0.004 0.000 0.257 22 G HA3 -0.327 3.635 3.960 0.004 0.000 0.257 22 G C 0.264 175.121 174.900 -0.072 0.000 0.983 22 G CA 0.425 45.483 45.100 -0.070 0.000 0.676 22 G HN 0.437 nan 8.290 nan 0.000 0.528 23 I N 2.459 122.988 120.570 -0.068 0.000 2.297 23 I HA 0.372 4.544 4.170 0.004 0.000 0.291 23 I C 1.171 177.264 176.117 -0.040 0.000 1.033 23 I CA -0.249 60.939 61.300 -0.186 0.000 1.253 23 I CB 1.409 39.101 38.000 -0.514 0.000 1.396 23 I HN 0.316 nan 8.210 nan 0.000 0.476 24 S N 5.581 121.262 115.700 -0.031 0.000 2.579 24 S HA 0.071 4.544 4.470 0.004 0.000 0.275 24 S C 1.006 175.705 174.600 0.166 0.000 1.345 24 S CA -0.631 57.617 58.200 0.079 0.000 1.031 24 S CB 1.176 64.419 63.200 0.073 0.000 0.892 24 S HN 0.609 nan 8.310 nan 0.000 0.529 25 L N 2.684 124.050 121.223 0.239 0.000 2.079 25 L HA -0.021 4.322 4.340 0.004 0.000 0.210 25 L C 2.642 179.657 176.870 0.242 0.000 1.081 25 L CA 2.383 57.398 54.840 0.291 0.000 0.752 25 L CB -1.521 40.643 42.059 0.175 0.000 0.896 25 L HN 0.978 nan 8.230 nan 0.000 0.433 26 A N -0.847 122.086 122.820 0.187 0.000 1.933 26 A HA -0.218 4.105 4.320 0.004 0.000 0.218 26 A C 2.150 179.839 177.584 0.174 0.000 1.175 26 A CA 1.839 54.001 52.037 0.208 0.000 0.628 26 A CB -0.687 18.441 19.000 0.213 0.000 0.814 26 A HN 0.611 nan 8.150 nan 0.000 0.444 27 N N -1.046 117.730 118.700 0.127 0.000 2.142 27 N HA -0.174 4.569 4.740 0.004 0.000 0.186 27 N C 1.664 177.206 175.510 0.053 0.000 1.023 27 N CA 1.478 54.594 53.050 0.111 0.000 0.852 27 N CB -0.369 38.114 38.487 -0.007 0.000 0.998 27 N HN 0.773 nan 8.380 nan 0.000 0.424 28 W N 1.231 122.540 121.300 0.016 0.000 2.363 28 W HA -0.002 4.660 4.660 0.003 0.000 0.296 28 W C 2.449 179.003 176.519 0.058 0.000 1.212 28 W CA 0.174 57.505 57.345 -0.023 0.000 1.260 28 W CB -0.133 29.298 29.460 -0.048 0.000 1.131 28 W HN 0.014 nan 8.180 nan 0.000 0.530 29 M N -0.844 118.904 119.600 0.246 0.000 2.132 29 M HA -0.188 4.294 4.480 0.004 0.000 0.263 29 M C 2.223 178.464 176.300 -0.098 0.000 1.065 29 M CA 1.226 56.594 55.300 0.113 0.000 1.122 29 M CB -1.919 30.753 32.600 0.120 0.000 1.365 29 M HN 0.200 nan 8.290 nan 0.000 0.411 30 c N 0.672 119.057 118.600 -0.358 0.000 2.429 30 c HA -0.158 4.414 4.570 0.004 0.000 0.277 30 c C 2.811 176.878 174.090 -0.038 0.000 1.262 30 c CA 0.853 56.804 56.329 -0.630 0.000 1.733 30 c CB -1.246 41.030 42.510 -0.389 0.000 2.010 30 c HN 0.521 nan 8.230 nan 0.000 0.483 31 L N 2.066 123.359 121.223 0.116 0.000 1.994 31 L HA 0.073 4.415 4.340 0.004 0.000 0.208 31 L C 2.675 179.620 176.870 0.123 0.000 1.071 31 L CA 2.694 57.632 54.840 0.163 0.000 0.745 31 L CB -1.055 41.035 42.059 0.052 0.000 0.892 31 L HN 0.333 nan 8.230 nan 0.000 0.431 32 A N -0.559 122.349 122.820 0.147 0.000 1.933 32 A HA -0.254 4.068 4.320 0.004 0.000 0.218 32 A C 2.316 179.821 177.584 -0.131 0.000 1.175 32 A CA 1.971 53.974 52.037 -0.056 0.000 0.628 32 A CB -0.646 18.274 19.000 -0.135 0.000 0.814 32 A HN 0.483 nan 8.150 nan 0.000 0.444 33 K N -0.678 119.604 120.400 -0.197 0.000 2.002 33 K HA -0.174 4.149 4.320 0.004 0.000 0.209 33 K C 1.572 177.802 176.600 -0.617 0.000 1.048 33 K CA 1.991 57.852 56.287 -0.711 0.000 0.930 33 K CB -0.681 31.439 32.500 -0.633 0.000 0.714 33 K HN 0.623 nan 8.250 nan 0.000 0.438 34 W N 1.185 122.392 121.300 -0.155 0.000 2.518 34 W HA 0.035 4.696 4.660 0.001 0.000 0.273 34 W C 2.086 178.575 176.519 -0.049 0.000 1.247 34 W CA 0.388 57.683 57.345 -0.084 0.000 1.288 34 W CB 0.180 29.611 29.460 -0.048 0.000 1.107 34 W HN 0.121 nan 8.180 nan 0.000 0.586 35 E N -0.349 119.925 120.200 0.123 0.000 2.072 35 E HA -0.115 4.237 4.350 0.004 0.000 0.190 35 E C 1.891 178.514 176.600 0.039 0.000 0.982 35 E CA 1.821 58.288 56.400 0.112 0.000 0.803 35 E CB -0.362 29.406 29.700 0.114 0.000 0.755 35 E HN 0.345 nan 8.360 nan 0.000 0.453 36 S N -2.715 112.949 115.700 -0.060 0.000 2.820 36 S HA 0.315 4.788 4.470 0.004 0.000 0.265 36 S C 1.223 175.734 174.600 -0.148 0.000 1.043 36 S CA 0.431 58.587 58.200 -0.073 0.000 1.245 36 S CB 0.941 64.108 63.200 -0.054 0.000 1.187 36 S HN 0.234 nan 8.310 nan 0.000 0.673 37 G N 1.491 110.103 108.800 -0.314 0.000 2.198 37 G HA2 -0.313 3.649 3.960 0.004 0.000 0.257 37 G HA3 -0.313 3.649 3.960 0.004 0.000 0.257 37 G C 0.254 174.938 174.900 -0.359 0.000 1.042 37 G CA 0.028 44.848 45.100 -0.466 0.000 0.791 37 G HN 1.069 nan 8.290 nan 0.000 0.502 38 Y N -3.040 117.194 120.300 -0.111 0.000 4.032 38 Y HA -0.248 4.305 4.550 0.005 0.000 0.230 38 Y C 0.916 176.828 175.900 0.020 0.000 1.202 38 Y CA 0.417 58.471 58.100 -0.078 0.000 1.878 38 Y CB -1.745 36.711 38.460 -0.007 0.000 1.586 38 Y HN 0.584 nan 8.280 nan 0.000 0.673 39 N N 1.146 119.896 118.700 0.082 0.000 2.444 39 N HA 0.222 4.965 4.740 0.004 0.000 0.262 39 N C 0.812 176.361 175.510 0.065 0.000 0.974 39 N CA 0.221 53.319 53.050 0.079 0.000 0.933 39 N CB 1.324 39.828 38.487 0.029 0.000 1.137 39 N HN 0.210 nan 8.380 nan 0.000 0.498 40 T N 1.074 115.693 114.554 0.107 0.000 3.023 40 T HA -0.094 4.259 4.350 0.004 0.000 0.266 40 T C 1.178 175.930 174.700 0.087 0.000 1.093 40 T CA 0.808 62.966 62.100 0.097 0.000 1.129 40 T CB -0.108 68.848 68.868 0.146 0.000 0.899 40 T HN 0.667 nan 8.240 nan 0.000 0.491 41 R N 1.264 121.807 120.500 0.072 0.000 2.427 41 R HA 0.682 5.025 4.340 0.004 0.000 0.262 41 R C 0.706 177.046 176.300 0.066 0.000 0.943 41 R CA -0.090 56.054 56.100 0.074 0.000 1.081 41 R CB -0.265 30.068 30.300 0.055 0.000 1.166 41 R HN 0.297 nan 8.270 nan 0.000 0.534 42 A N 1.347 124.201 122.820 0.057 0.000 2.462 42 A HA 0.400 4.723 4.320 0.004 0.000 0.243 42 A C 0.172 177.777 177.584 0.035 0.000 1.076 42 A CA 0.381 52.441 52.037 0.039 0.000 0.773 42 A CB 0.191 19.209 19.000 0.029 0.000 1.010 42 A HN 0.519 nan 8.150 nan 0.000 0.493 43 T N -0.357 114.195 114.554 -0.003 0.000 2.916 43 T HA 0.602 4.954 4.350 0.004 0.000 0.305 43 T C -0.995 173.671 174.700 -0.056 0.000 1.119 43 T CA -0.869 61.180 62.100 -0.085 0.000 1.008 43 T CB 1.514 70.298 68.868 -0.140 0.000 1.129 43 T HN 0.689 nan 8.240 nan 0.000 0.480 44 N N 0.963 119.615 118.700 -0.080 0.000 2.480 44 N HA 0.365 5.108 4.740 0.004 0.000 0.289 44 N C -1.793 173.723 175.510 0.010 0.000 1.073 44 N CA -0.719 52.327 53.050 -0.007 0.000 0.885 44 N CB 1.381 39.878 38.487 0.017 0.000 1.421 44 N HN 0.812 nan 8.380 nan 0.000 0.503 45 Y N 3.091 123.349 120.300 -0.069 0.000 2.304 45 Y HA 0.425 4.977 4.550 0.003 0.000 0.328 45 Y C -0.465 175.424 175.900 -0.019 0.000 1.123 45 Y CA -0.493 57.575 58.100 -0.054 0.000 1.218 45 Y CB 0.767 39.204 38.460 -0.039 0.000 1.207 45 Y HN 0.472 nan 8.280 nan 0.000 0.495 46 N N 5.711 124.017 118.700 -0.657 0.000 2.609 46 N HA 0.205 4.948 4.740 0.004 0.000 0.234 46 N C 0.270 175.289 175.510 -0.819 0.000 1.001 46 N CA 0.182 52.928 53.050 -0.507 0.000 0.926 46 N CB 1.729 40.066 38.487 -0.252 0.000 1.130 46 N HN 0.874 nan 8.380 nan 0.000 0.510 47 A N 1.785 124.204 122.820 -0.669 0.000 2.070 47 A HA -0.058 4.264 4.320 0.004 0.000 0.220 47 A C 2.033 179.498 177.584 -0.199 0.000 1.159 47 A CA 1.747 53.541 52.037 -0.406 0.000 0.656 47 A CB -0.438 18.519 19.000 -0.073 0.000 0.800 47 A HN 0.610 nan 8.150 nan 0.000 0.453 48 G N 0.448 109.143 108.800 -0.175 0.000 2.404 48 G HA2 -0.183 3.779 3.960 0.004 0.000 0.215 48 G HA3 -0.183 3.779 3.960 0.004 0.000 0.215 48 G C 1.027 175.877 174.900 -0.083 0.000 1.174 48 G CA 1.327 46.371 45.100 -0.094 0.000 0.780 48 G HN 0.696 nan 8.290 nan 0.000 0.537 49 D N -1.608 118.723 120.400 -0.115 0.000 2.535 49 D HA 0.073 4.715 4.640 0.004 0.000 0.229 49 D C 0.822 177.075 176.300 -0.078 0.000 1.238 49 D CA -0.548 53.405 54.000 -0.078 0.000 0.824 49 D CB -0.272 40.493 40.800 -0.059 0.000 1.045 49 D HN 0.258 nan 8.370 nan 0.000 0.500 50 R N 0.017 120.447 120.500 -0.117 0.000 3.770 50 R HA -0.149 4.193 4.340 0.004 0.000 0.305 50 R C -0.164 176.179 176.300 0.072 0.000 1.184 50 R CA 1.028 57.138 56.100 0.018 0.000 0.823 50 R CB -2.673 27.686 30.300 0.098 0.000 1.285 50 R HN 0.519 nan 8.270 nan 0.000 0.499 51 S N -1.312 114.357 115.700 -0.052 0.000 2.704 51 S HA 0.758 5.231 4.470 0.004 0.000 0.305 51 S C 0.042 174.676 174.600 0.056 0.000 1.107 51 S CA -0.609 57.608 58.200 0.028 0.000 0.993 51 S CB 2.886 66.072 63.200 -0.025 0.000 1.110 51 S HN 0.091 nan 8.310 nan 0.000 0.534 52 T N 1.512 116.141 114.554 0.124 0.000 2.893 52 T HA 0.493 4.845 4.350 0.004 0.000 0.293 52 T C -1.709 172.938 174.700 -0.088 0.000 1.027 52 T CA -0.728 61.367 62.100 -0.009 0.000 0.988 52 T CB 1.429 70.220 68.868 -0.128 0.000 1.043 52 T HN 0.638 nan 8.240 nan 0.000 0.461 53 D N 1.581 121.893 120.400 -0.148 0.000 2.177 53 D HA 0.392 5.034 4.640 0.004 0.000 0.247 53 D C -0.924 175.279 176.300 -0.162 0.000 1.063 53 D CA 0.003 54.009 54.000 0.010 0.000 0.867 53 D CB 1.203 42.054 40.800 0.085 0.000 1.168 53 D HN 0.439 nan 8.370 nan 0.000 0.445 54 Y N 0.235 120.640 120.300 0.175 0.000 2.391 54 Y HA 0.488 5.041 4.550 0.005 0.000 0.341 54 Y C 1.123 177.110 175.900 0.146 0.000 0.965 54 Y CA -0.361 57.827 58.100 0.147 0.000 1.067 54 Y CB 2.149 40.691 38.460 0.137 0.000 1.199 54 Y HN 0.656 nan 8.280 nan 0.000 0.450 55 G N 2.022 110.972 108.800 0.250 0.000 2.642 55 G HA2 -0.307 3.655 3.960 0.004 0.000 0.231 55 G HA3 -0.307 3.655 3.960 0.004 0.000 0.231 55 G C 0.625 175.568 174.900 0.071 0.000 1.338 55 G CA -0.012 45.185 45.100 0.161 0.000 0.883 55 G HN 0.853 nan 8.290 nan 0.000 0.570 56 I N -0.567 119.980 120.570 -0.039 0.000 2.454 56 I HA 0.074 4.246 4.170 0.004 0.000 0.254 56 I C 1.932 177.799 176.117 -0.416 0.000 1.156 56 I CA 1.662 62.806 61.300 -0.259 0.000 1.433 56 I CB -0.134 37.612 38.000 -0.424 0.000 1.082 56 I HN 0.388 nan 8.210 nan 0.000 0.432 57 F N 0.335 120.323 119.950 0.063 0.000 2.653 57 F HA 0.206 4.736 4.527 0.005 0.000 0.304 57 F C 0.584 176.531 175.800 0.245 0.000 1.092 57 F CA -0.461 57.566 58.000 0.045 0.000 1.279 57 F CB 0.301 39.309 39.000 0.013 0.000 1.044 57 F HN -0.046 nan 8.300 nan 0.000 0.564 58 Q N 1.388 121.391 119.800 0.338 0.000 2.443 58 Q HA -0.210 4.132 4.340 0.004 0.000 0.337 58 Q C -0.214 176.060 176.000 0.456 0.000 1.401 58 Q CA 0.685 56.692 55.803 0.340 0.000 0.943 58 Q CB -1.799 27.108 28.738 0.281 0.000 1.177 58 Q HN 0.518 nan 8.270 nan 0.000 0.394 59 I N 1.122 121.973 120.570 0.469 0.000 2.496 59 I HA 0.047 4.219 4.170 0.004 0.000 0.285 59 I C 1.300 177.678 176.117 0.435 0.000 1.080 59 I CA 0.031 61.581 61.300 0.418 0.000 1.404 59 I CB 0.525 38.733 38.000 0.346 0.000 1.403 59 I HN 0.167 nan 8.210 nan 0.000 0.539 60 N N 3.883 122.852 118.700 0.447 0.000 2.529 60 N HA 0.017 4.760 4.740 0.004 0.000 0.278 60 N C 0.963 176.711 175.510 0.397 0.000 1.146 60 N CA -0.107 53.189 53.050 0.410 0.000 0.980 60 N CB 1.339 40.037 38.487 0.353 0.000 1.124 60 N HN 0.684 nan 8.380 nan 0.000 0.458 61 S N 3.194 119.073 115.700 0.299 0.000 2.515 61 S HA -0.080 4.392 4.470 0.004 0.000 0.231 61 S C 1.717 176.293 174.600 -0.040 0.000 0.987 61 S CA 0.306 58.617 58.200 0.186 0.000 0.936 61 S CB 0.003 63.370 63.200 0.278 0.000 0.766 61 S HN 0.693 nan 8.310 nan 0.000 0.528 62 R N 0.226 120.602 120.500 -0.207 0.000 2.115 62 R HA -0.048 4.294 4.340 0.004 0.000 0.230 62 R C 0.939 176.736 176.300 -0.839 0.000 1.111 62 R CA 1.646 57.374 56.100 -0.620 0.000 0.976 62 R CB -0.125 29.570 30.300 -1.007 0.000 0.870 62 R HN 0.658 nan 8.270 nan 0.000 0.445 63 Y N -4.248 115.856 120.300 -0.327 0.000 2.441 63 Y HA 0.195 4.747 4.550 0.004 0.000 0.266 63 Y C 0.990 176.378 175.900 -0.853 0.000 1.093 63 Y CA -0.759 56.915 58.100 -0.709 0.000 1.246 63 Y CB 0.073 37.866 38.460 -1.112 0.000 1.262 63 Y HN 0.001 nan 8.280 nan 0.000 0.518 64 W N 0.168 121.525 121.300 0.094 0.000 2.735 64 W HA 0.320 4.982 4.660 0.003 0.000 0.264 64 W C 0.502 177.010 176.519 -0.019 0.000 1.233 64 W CA -0.075 57.287 57.345 0.029 0.000 1.408 64 W CB 0.347 29.841 29.460 0.057 0.000 1.038 64 W HN 0.010 nan 8.180 nan 0.000 0.603 65 c N -0.508 118.184 118.600 0.155 0.000 3.080 65 c HA 0.673 5.245 4.570 0.004 0.000 0.307 65 c C -0.623 173.457 174.090 -0.017 0.000 1.311 65 c CA -1.327 55.030 56.329 0.046 0.000 1.533 65 c CB 1.006 43.523 42.510 0.010 0.000 1.970 65 c HN 0.158 nan 8.230 nan 0.000 0.467 66 N N 0.904 119.578 118.700 -0.043 0.000 2.419 66 N HA 0.482 5.224 4.740 0.004 0.000 0.277 66 N C 0.007 175.479 175.510 -0.064 0.000 1.006 66 N CA -0.105 52.920 53.050 -0.041 0.000 0.923 66 N CB 1.075 39.548 38.487 -0.023 0.000 1.140 66 N HN 0.859 nan 8.380 nan 0.000 0.488 67 D N 1.989 122.370 120.400 -0.031 0.000 2.469 67 D HA 0.196 4.838 4.640 0.004 0.000 0.215 67 D C 1.149 177.462 176.300 0.022 0.000 1.154 67 D CA 0.207 54.201 54.000 -0.010 0.000 0.832 67 D CB -0.373 40.470 40.800 0.071 0.000 1.008 67 D HN 0.690 nan 8.370 nan 0.000 0.506 68 G N 2.009 110.815 108.800 0.010 0.000 2.228 68 G HA2 -0.418 3.544 3.960 0.004 0.000 0.270 68 G HA3 -0.418 3.544 3.960 0.004 0.000 0.270 68 G C 0.851 175.762 174.900 0.020 0.000 0.976 68 G CA 0.979 46.086 45.100 0.011 0.000 0.636 68 G HN 0.629 nan 8.290 nan 0.000 0.542 69 K N -0.555 119.868 120.400 0.038 0.000 2.506 69 K HA 0.409 4.732 4.320 0.004 0.000 0.204 69 K C -0.098 176.536 176.600 0.057 0.000 1.045 69 K CA 0.120 56.433 56.287 0.043 0.000 1.074 69 K CB 0.599 33.126 32.500 0.046 0.000 0.842 69 K HN 0.150 nan 8.250 nan 0.000 0.514 70 T N 3.827 118.407 114.554 0.042 0.000 2.743 70 T HA 0.301 4.654 4.350 0.004 0.000 0.292 70 T C -2.644 172.046 174.700 -0.016 0.000 0.972 70 T CA -1.628 60.487 62.100 0.024 0.000 0.967 70 T CB 1.331 70.205 68.868 0.010 0.000 0.926 70 T HN 0.021 nan 8.240 nan 0.000 0.459 71 P HA 0.194 nan 4.420 nan 0.000 0.264 71 P C 1.070 178.337 177.300 -0.055 0.000 1.193 71 P CA 0.471 63.556 63.100 -0.026 0.000 0.763 71 P CB 0.217 31.908 31.700 -0.015 0.000 0.810 72 G N 2.097 110.868 108.800 -0.049 0.000 2.337 72 G HA2 -0.169 3.793 3.960 0.004 0.000 0.290 72 G HA3 -0.169 3.793 3.960 0.004 0.000 0.290 72 G C 0.512 175.352 174.900 -0.100 0.000 1.003 72 G CA 0.193 45.256 45.100 -0.061 0.000 0.825 72 G HN 0.856 nan 8.290 nan 0.000 0.509 73 A N -1.285 121.467 122.820 -0.115 0.000 2.304 73 A HA 0.875 5.198 4.320 0.004 0.000 0.271 73 A C 0.787 178.286 177.584 -0.141 0.000 1.091 73 A CA 0.246 52.178 52.037 -0.175 0.000 0.812 73 A CB 1.151 20.054 19.000 -0.162 0.000 1.056 73 A HN 1.803 nan 8.150 nan 0.000 0.489 74 V N -1.151 118.653 119.914 -0.182 0.000 3.204 74 V HA 0.765 4.887 4.120 0.004 0.000 0.316 74 V C -0.288 175.708 176.094 -0.163 0.000 1.160 74 V CA -0.840 61.373 62.300 -0.145 0.000 1.044 74 V CB 2.001 33.742 31.823 -0.137 0.000 1.136 74 V HN 0.834 nan 8.190 nan 0.000 0.455 75 N N 0.001 118.601 118.700 -0.165 0.000 2.733 75 N HA 0.505 5.247 4.740 0.004 0.000 0.271 75 N C 0.535 175.816 175.510 -0.382 0.000 1.720 75 N CA 0.218 53.164 53.050 -0.174 0.000 0.803 75 N CB 0.964 39.398 38.487 -0.089 0.000 1.208 75 N HN 1.006 nan 8.380 nan 0.000 0.498 76 A N 0.122 122.741 122.820 -0.334 0.000 1.978 76 A HA -0.114 4.209 4.320 0.004 0.000 0.220 76 A C 1.892 179.301 177.584 -0.291 0.000 1.170 76 A CA 1.292 53.117 52.037 -0.353 0.000 0.636 76 A CB -0.529 18.336 19.000 -0.226 0.000 0.810 76 A HN 0.642 nan 8.150 nan 0.000 0.448 77 c N -1.785 116.803 118.600 -0.020 0.000 2.562 77 c HA 0.205 4.778 4.570 0.004 0.000 0.266 77 c C 0.612 174.745 174.090 0.072 0.000 1.382 77 c CA 0.132 56.515 56.329 0.090 0.000 1.742 77 c CB -2.039 40.576 42.510 0.174 0.000 1.812 77 c HN 0.798 nan 8.230 nan 0.000 0.559 78 H N -0.790 118.332 119.070 0.086 0.000 2.672 78 H HA -0.137 4.421 4.556 0.004 0.000 0.325 78 H C -0.459 174.892 175.328 0.038 0.000 1.158 78 H CA 0.413 56.490 56.048 0.048 0.000 1.134 78 H CB -1.660 28.126 29.762 0.040 0.000 1.553 78 H HN 0.472 nan 8.280 nan 0.000 0.419 79 L N -0.352 120.921 121.223 0.084 0.000 2.415 79 L HA 0.470 4.813 4.340 0.004 0.000 0.256 79 L C 0.231 177.105 176.870 0.008 0.000 1.010 79 L CA -0.997 53.874 54.840 0.051 0.000 0.826 79 L CB 2.195 44.283 42.059 0.049 0.000 1.405 79 L HN 0.241 nan 8.230 nan 0.000 0.410 80 S N -0.472 115.220 115.700 -0.012 0.000 2.565 80 S HA 0.105 4.578 4.470 0.004 0.000 0.274 80 S C 1.070 175.601 174.600 -0.115 0.000 1.309 80 S CA -0.681 57.487 58.200 -0.054 0.000 1.043 80 S CB 1.077 64.253 63.200 -0.040 0.000 0.939 80 S HN 0.707 nan 8.310 nan 0.000 0.504 81 c N 3.582 122.036 118.600 -0.243 0.000 2.409 81 c HA -0.046 4.527 4.570 0.004 0.000 0.284 81 c C 3.049 176.908 174.090 -0.385 0.000 1.354 81 c CA 1.108 57.130 56.329 -0.513 0.000 1.787 81 c CB -1.956 39.806 42.510 -1.247 0.000 1.900 81 c HN 1.013 nan 8.230 nan 0.000 0.520 82 S N 1.100 116.674 115.700 -0.209 0.000 2.374 82 S HA -0.187 4.285 4.470 0.004 0.000 0.227 82 S C 2.060 176.644 174.600 -0.027 0.000 1.037 82 S CA 1.656 59.811 58.200 -0.074 0.000 1.024 82 S CB -0.317 62.862 63.200 -0.034 0.000 0.861 82 S HN 0.655 nan 8.310 nan 0.000 0.456 83 A N 0.934 123.737 122.820 -0.029 0.000 2.076 83 A HA 0.063 4.385 4.320 0.004 0.000 0.220 83 A C 1.897 179.499 177.584 0.030 0.000 1.160 83 A CA 1.216 53.257 52.037 0.006 0.000 0.653 83 A CB -0.599 18.406 19.000 0.009 0.000 0.801 83 A HN 0.621 nan 8.150 nan 0.000 0.455 84 L N -0.967 120.273 121.223 0.028 0.000 2.612 84 L HA 0.186 4.529 4.340 0.004 0.000 0.230 84 L C 0.838 177.784 176.870 0.128 0.000 1.140 84 L CA 0.050 54.946 54.840 0.092 0.000 0.896 84 L CB -0.048 42.088 42.059 0.130 0.000 1.065 84 L HN 0.323 nan 8.230 nan 0.000 0.447 85 L N -0.905 120.379 121.223 0.102 0.000 2.959 85 L HA 0.229 4.572 4.340 0.004 0.000 0.259 85 L C 0.441 177.359 176.870 0.081 0.000 1.185 85 L CA -0.124 54.786 54.840 0.116 0.000 0.998 85 L CB 0.348 42.489 42.059 0.137 0.000 1.337 85 L HN 0.276 nan 8.230 nan 0.000 0.555 86 Q N -0.013 119.829 119.800 0.070 0.000 2.312 86 Q HA 0.055 4.397 4.340 0.004 0.000 0.236 86 Q C 0.104 176.146 176.000 0.070 0.000 0.965 86 Q CA -0.476 55.361 55.803 0.056 0.000 0.894 86 Q CB 1.444 30.210 28.738 0.047 0.000 1.225 86 Q HN -0.001 nan 8.270 nan 0.000 0.478 87 D N 0.352 120.780 120.400 0.047 0.000 2.144 87 D HA -0.108 4.534 4.640 0.004 0.000 0.200 87 D C 0.207 176.567 176.300 0.100 0.000 0.978 87 D CA 0.931 54.953 54.000 0.038 0.000 0.833 87 D CB 0.085 40.868 40.800 -0.028 0.000 0.961 87 D HN 0.377 nan 8.370 nan 0.000 0.470 88 N N 1.165 119.911 118.700 0.078 0.000 2.442 88 N HA 0.007 4.750 4.740 0.004 0.000 0.265 88 N C 0.923 176.491 175.510 0.097 0.000 1.138 88 N CA -0.087 53.019 53.050 0.093 0.000 0.956 88 N CB 0.833 39.349 38.487 0.049 0.000 1.067 88 N HN 0.129 nan 8.380 nan 0.000 0.474 89 I N 1.537 122.173 120.570 0.110 0.000 3.735 89 I HA 0.160 4.333 4.170 0.004 0.000 0.310 89 I C 1.644 177.766 176.117 0.008 0.000 1.270 89 I CA -0.274 61.054 61.300 0.047 0.000 1.207 89 I CB -0.053 37.926 38.000 -0.036 0.000 1.013 89 I HN 0.353 nan 8.210 nan 0.000 0.452 90 A N 2.314 125.138 122.820 0.006 0.000 1.884 90 A HA -0.266 4.057 4.320 0.004 0.000 0.219 90 A C 1.947 179.516 177.584 -0.024 0.000 1.197 90 A CA 2.530 54.554 52.037 -0.021 0.000 0.637 90 A CB -0.743 18.250 19.000 -0.011 0.000 0.827 90 A HN 0.517 nan 8.150 nan 0.000 0.450 91 D N -0.235 120.167 120.400 0.003 0.000 2.117 91 D HA -0.029 4.613 4.640 0.004 0.000 0.197 91 D C 2.221 178.534 176.300 0.022 0.000 0.987 91 D CA 1.497 55.504 54.000 0.011 0.000 0.829 91 D CB -0.522 40.294 40.800 0.026 0.000 0.961 91 D HN 0.457 nan 8.370 nan 0.000 0.460 92 A N 0.649 123.499 122.820 0.051 0.000 1.933 92 A HA -0.122 4.200 4.320 0.004 0.000 0.218 92 A C 2.517 180.136 177.584 0.058 0.000 1.175 92 A CA 1.046 53.152 52.037 0.114 0.000 0.628 92 A CB -0.614 18.490 19.000 0.173 0.000 0.814 92 A HN 0.149 nan 8.150 nan 0.000 0.444 93 V N -0.362 119.531 119.914 -0.035 0.000 2.379 93 V HA -0.184 3.938 4.120 0.004 0.000 0.245 93 V C 3.039 178.971 176.094 -0.270 0.000 1.044 93 V CA 1.730 63.898 62.300 -0.220 0.000 1.036 93 V CB -1.055 30.625 31.823 -0.237 0.000 0.664 93 V HN 0.605 nan 8.190 nan 0.000 0.453 94 A N -1.174 121.549 122.820 -0.161 0.000 1.933 94 A HA -0.298 4.024 4.320 0.004 0.000 0.218 94 A C 2.402 179.922 177.584 -0.107 0.000 1.175 94 A CA 2.181 54.134 52.037 -0.139 0.000 0.628 94 A CB -1.139 17.823 19.000 -0.062 0.000 0.814 94 A HN 0.606 nan 8.150 nan 0.000 0.444 95 c N -0.780 117.784 118.600 -0.060 0.000 2.457 95 c HA 0.010 4.583 4.570 0.004 0.000 0.278 95 c C 3.087 177.111 174.090 -0.110 0.000 1.309 95 c CA 1.411 57.724 56.329 -0.026 0.000 1.735 95 c CB -1.242 41.296 42.510 0.047 0.000 1.992 95 c HN 0.559 nan 8.230 nan 0.000 0.493 96 S N 0.474 116.088 115.700 -0.145 0.000 2.382 96 S HA -0.148 4.325 4.470 0.004 0.000 0.228 96 S C 1.814 176.366 174.600 -0.080 0.000 1.027 96 S CA 1.332 59.459 58.200 -0.123 0.000 0.991 96 S CB -0.265 62.600 63.200 -0.559 0.000 0.823 96 S HN 0.690 nan 8.310 nan 0.000 0.469 97 K N 0.868 121.119 120.400 -0.248 0.000 2.057 97 K HA -0.058 4.264 4.320 0.004 0.000 0.207 97 K C 2.378 178.995 176.600 0.029 0.000 1.049 97 K CA 1.098 57.246 56.287 -0.231 0.000 0.931 97 K CB -0.133 31.978 32.500 -0.647 0.000 0.714 97 K HN 0.031 nan 8.250 nan 0.000 0.440 98 R N 1.493 121.978 120.500 -0.025 0.000 2.081 98 R HA -0.096 4.246 4.340 0.004 0.000 0.235 98 R C 1.898 178.177 176.300 -0.035 0.000 1.131 98 R CA 1.382 57.511 56.100 0.049 0.000 0.960 98 R CB -0.868 29.492 30.300 0.100 0.000 0.856 98 R HN -0.031 nan 8.270 nan 0.000 0.436 99 V N 0.800 120.499 119.914 -0.359 0.000 2.252 99 V HA -0.261 3.862 4.120 0.004 0.000 0.249 99 V C 2.292 178.224 176.094 -0.270 0.000 1.056 99 V CA 2.028 63.845 62.300 -0.805 0.000 1.022 99 V CB -0.810 30.323 31.823 -1.149 0.000 0.641 99 V HN 0.466 nan 8.190 nan 0.000 0.445 100 V N -1.414 118.482 119.914 -0.029 0.000 3.305 100 V HA -0.033 4.090 4.120 0.004 0.000 0.269 100 V C 2.135 178.277 176.094 0.081 0.000 1.157 100 V CA 1.295 63.633 62.300 0.064 0.000 1.157 100 V CB -1.032 30.907 31.823 0.194 0.000 0.772 100 V HN 0.436 nan 8.190 nan 0.000 0.498 101 R N 0.289 120.856 120.500 0.111 0.000 2.276 101 R HA 0.091 4.434 4.340 0.004 0.000 0.203 101 R C 0.258 176.595 176.300 0.062 0.000 1.017 101 R CA 0.409 56.567 56.100 0.097 0.000 1.010 101 R CB -0.128 30.252 30.300 0.133 0.000 0.900 101 R HN 0.532 nan 8.270 nan 0.000 0.469 102 D N 0.346 120.785 120.400 0.065 0.000 2.344 102 D HA 0.035 4.677 4.640 0.004 0.000 0.244 102 D C -1.204 175.101 176.300 0.008 0.000 1.134 102 D CA -1.843 52.192 54.000 0.057 0.000 0.930 102 D CB 0.668 41.535 40.800 0.111 0.000 1.175 102 D HN -0.121 nan 8.370 nan 0.000 0.437 103 P HA -0.231 nan 4.420 nan 0.000 0.216 103 P C 0.937 178.216 177.300 -0.035 0.000 1.154 103 P CA 1.483 64.572 63.100 -0.019 0.000 0.865 103 P CB 0.327 32.017 31.700 -0.017 0.000 0.789 104 Q N -0.631 119.145 119.800 -0.041 0.000 2.170 104 Q HA -0.006 4.336 4.340 0.004 0.000 0.203 104 Q C 1.548 177.491 176.000 -0.096 0.000 0.976 104 Q CA 1.010 56.778 55.803 -0.059 0.000 0.858 104 Q CB -0.555 28.144 28.738 -0.064 0.000 0.907 104 Q HN 0.338 nan 8.270 nan 0.000 0.433 105 G N 1.071 109.811 108.800 -0.101 0.000 2.547 105 G HA2 -0.369 3.593 3.960 0.004 0.000 0.271 105 G HA3 -0.369 3.593 3.960 0.004 0.000 0.271 105 G C 0.469 175.248 174.900 -0.201 0.000 1.209 105 G CA 0.132 45.146 45.100 -0.143 0.000 0.959 105 G HN 0.342 nan 8.290 nan 0.000 0.563 106 I N 1.611 121.941 120.570 -0.401 0.000 2.700 106 I HA 0.032 4.205 4.170 0.004 0.000 0.261 106 I C 2.608 178.462 176.117 -0.437 0.000 1.219 106 I CA 1.731 62.665 61.300 -0.609 0.000 1.463 106 I CB -0.249 36.950 38.000 -1.336 0.000 1.092 106 I HN 0.487 nan 8.210 nan 0.000 0.452 107 R N 0.142 120.462 120.500 -0.299 0.000 2.285 107 R HA -0.026 4.316 4.340 0.004 0.000 0.213 107 R C 2.291 178.633 176.300 0.071 0.000 1.068 107 R CA 0.846 56.961 56.100 0.026 0.000 1.004 107 R CB -0.428 29.903 30.300 0.051 0.000 0.873 107 R HN 0.454 nan 8.270 nan 0.000 0.467 108 A N 0.705 123.496 122.820 -0.048 0.000 1.948 108 A HA -0.157 4.166 4.320 0.004 0.000 0.220 108 A C 0.377 177.876 177.584 -0.141 0.000 1.177 108 A CA 0.825 52.744 52.037 -0.198 0.000 0.636 108 A CB -0.291 18.386 19.000 -0.538 0.000 0.815 108 A HN 0.308 nan 8.150 nan 0.000 0.449 109 W N 0.051 121.374 121.300 0.039 0.000 2.332 109 W HA 0.372 5.034 4.660 0.003 0.000 0.306 109 W C 0.742 177.362 176.519 0.168 0.000 1.149 109 W CA -0.761 56.654 57.345 0.116 0.000 1.271 109 W CB 1.052 30.598 29.460 0.144 0.000 1.243 109 W HN 0.001 nan 8.180 nan 0.000 0.459 110 V N 3.844 123.938 119.914 0.299 0.000 2.392 110 V HA -0.330 3.792 4.120 0.004 0.000 0.249 110 V C 2.311 178.524 176.094 0.198 0.000 1.059 110 V CA 2.520 64.946 62.300 0.209 0.000 1.051 110 V CB -1.022 30.880 31.823 0.132 0.000 0.658 110 V HN 0.736 nan 8.190 nan 0.000 0.455 111 A N -0.951 122.015 122.820 0.243 0.000 1.972 111 A HA -0.285 4.038 4.320 0.004 0.000 0.219 111 A C 1.930 179.591 177.584 0.129 0.000 1.169 111 A CA 1.902 54.038 52.037 0.164 0.000 0.635 111 A CB -0.847 18.288 19.000 0.224 0.000 0.810 111 A HN 0.756 nan 8.150 nan 0.000 0.446 112 W N 0.769 122.125 121.300 0.093 0.000 2.355 112 W HA -0.188 4.475 4.660 0.004 0.000 0.309 112 W C 2.264 178.774 176.519 -0.014 0.000 1.206 112 W CA 2.000 59.360 57.345 0.026 0.000 1.284 112 W CB -0.174 29.313 29.460 0.045 0.000 1.145 112 W HN 0.267 nan 8.180 nan 0.000 0.502 113 R N 0.208 120.765 120.500 0.095 0.000 2.091 113 R HA -0.190 4.153 4.340 0.004 0.000 0.238 113 R C 1.978 178.128 176.300 -0.249 0.000 1.136 113 R CA 1.958 57.990 56.100 -0.114 0.000 0.959 113 R CB -0.825 29.532 30.300 0.094 0.000 0.856 113 R HN 0.192 nan 8.270 nan 0.000 0.437 114 N N 0.307 118.901 118.700 -0.177 0.000 2.106 114 N HA -0.114 4.629 4.740 0.004 0.000 0.188 114 N C 1.251 176.547 175.510 -0.357 0.000 1.029 114 N CA 1.269 54.185 53.050 -0.224 0.000 0.848 114 N CB -0.015 38.365 38.487 -0.178 0.000 1.007 114 N HN 0.232 nan 8.380 nan 0.000 0.423 115 R N -0.967 119.251 120.500 -0.469 0.000 2.437 115 R HA 0.369 4.711 4.340 0.004 0.000 0.257 115 R C 0.780 176.790 176.300 -0.484 0.000 0.927 115 R CA 0.079 55.795 56.100 -0.640 0.000 1.078 115 R CB -0.231 29.271 30.300 -1.330 0.000 1.161 115 R HN 0.257 nan 8.270 nan 0.000 0.529 116 c N -0.058 118.194 118.600 -0.580 0.000 2.854 116 c HA 0.177 4.749 4.570 0.004 0.000 0.524 116 c C 1.172 174.778 174.090 -0.805 0.000 1.332 116 c CA -0.309 55.646 56.329 -0.623 0.000 2.553 116 c CB 0.136 42.173 42.510 -0.789 0.000 3.360 116 c HN 0.422 nan 8.230 nan 0.000 0.541 117 Q N 2.075 121.095 119.800 -1.300 0.000 2.286 117 Q HA 0.007 4.349 4.340 0.004 0.000 0.290 117 Q C 0.030 175.772 176.000 -0.429 0.000 1.049 117 Q CA 0.933 56.103 55.803 -1.055 0.000 0.923 117 Q CB -0.102 28.047 28.738 -0.982 0.000 1.183 117 Q HN 0.641 nan 8.270 nan 0.000 0.383 118 N N 1.591 120.155 118.700 -0.227 0.000 2.693 118 N HA -0.260 4.483 4.740 0.004 0.000 0.249 118 N C -1.031 174.418 175.510 -0.102 0.000 1.119 118 N CA 0.767 53.750 53.050 -0.112 0.000 0.717 118 N CB -0.420 38.012 38.487 -0.092 0.000 1.071 118 N HN 0.542 nan 8.380 nan 0.000 0.555 119 R N 0.106 120.537 120.500 -0.114 0.000 2.873 119 R HA 0.286 4.628 4.340 0.004 0.000 0.264 119 R C -0.658 175.642 176.300 -0.000 0.000 1.026 119 R CA -0.887 55.175 56.100 -0.064 0.000 1.002 119 R CB 0.779 31.030 30.300 -0.082 0.000 1.174 119 R HN -0.030 nan 8.270 nan 0.000 0.488 120 D N 1.853 122.265 120.400 0.019 0.000 2.374 120 D HA 0.048 4.691 4.640 0.004 0.000 0.240 120 D C 0.720 177.074 176.300 0.089 0.000 1.229 120 D CA -0.158 53.866 54.000 0.040 0.000 0.895 120 D CB 1.033 41.842 40.800 0.015 0.000 1.046 120 D HN 0.379 nan 8.370 nan 0.000 0.498 121 V N 1.879 121.885 119.914 0.154 0.000 3.542 121 V HA 0.221 4.343 4.120 0.004 0.000 0.296 121 V C 1.931 178.189 176.094 0.273 0.000 1.364 121 V CA -0.098 62.400 62.300 0.330 0.000 1.118 121 V CB -0.404 31.651 31.823 0.388 0.000 0.972 121 V HN 0.290 nan 8.190 nan 0.000 0.430 122 R N 1.918 122.491 120.500 0.121 0.000 2.103 122 R HA -0.241 4.102 4.340 0.004 0.000 0.242 122 R C 2.439 178.765 176.300 0.043 0.000 1.142 122 R CA 2.377 58.527 56.100 0.084 0.000 0.960 122 R CB -0.471 29.856 30.300 0.044 0.000 0.858 122 R HN 0.882 nan 8.270 nan 0.000 0.439 123 Q N -0.404 119.358 119.800 -0.065 0.000 2.248 123 Q HA -0.228 4.114 4.340 0.004 0.000 0.208 123 Q C 1.177 177.083 176.000 -0.157 0.000 0.984 123 Q CA 1.747 57.455 55.803 -0.159 0.000 0.875 123 Q CB -0.490 28.082 28.738 -0.277 0.000 0.910 123 Q HN 0.436 nan 8.270 nan 0.000 0.433 124 Y N 1.024 121.374 120.300 0.083 0.000 2.352 124 Y HA -0.081 4.471 4.550 0.003 0.000 0.292 124 Y C 2.282 178.220 175.900 0.063 0.000 1.136 124 Y CA 1.186 59.342 58.100 0.095 0.000 1.227 124 Y CB 0.182 38.722 38.460 0.134 0.000 0.991 124 Y HN 0.252 nan 8.280 nan 0.000 0.545 125 V N -3.608 116.413 119.914 0.178 0.000 3.605 125 V HA 0.189 4.311 4.120 0.004 0.000 0.284 125 V C 0.343 176.475 176.094 0.064 0.000 1.386 125 V CA -0.333 62.034 62.300 0.111 0.000 1.053 125 V CB -0.199 31.691 31.823 0.111 0.000 0.857 125 V HN -0.034 nan 8.190 nan 0.000 0.436 126 Q N 2.085 121.913 119.800 0.048 0.000 2.274 126 Q HA 0.371 4.713 4.340 0.004 0.000 0.280 126 Q C 1.409 177.421 176.000 0.020 0.000 1.047 126 Q CA 1.317 57.136 55.803 0.027 0.000 0.907 126 Q CB 0.350 29.094 28.738 0.010 0.000 1.171 126 Q HN 1.003 nan 8.270 nan 0.000 0.381 127 G N 1.792 110.603 108.800 0.018 0.000 2.179 127 G HA2 -0.318 3.644 3.960 0.004 0.000 0.260 127 G HA3 -0.318 3.644 3.960 0.004 0.000 0.260 127 G C 0.726 175.635 174.900 0.014 0.000 0.977 127 G CA 0.182 45.290 45.100 0.014 0.000 0.641 127 G HN 0.659 nan 8.290 nan 0.000 0.533 128 c N 0.593 119.204 118.600 0.019 0.000 2.618 128 c HA 0.543 5.116 4.570 0.004 0.000 0.264 128 c C 2.292 176.390 174.090 0.013 0.000 1.334 128 c CA 0.595 56.932 56.329 0.014 0.000 1.731 128 c CB -0.898 41.621 42.510 0.015 0.000 1.852 128 c HN 2.090 nan 8.230 nan 0.000 0.566 129 G N 1.334 110.144 108.800 0.016 0.000 2.198 129 G HA2 -0.142 3.820 3.960 0.004 0.000 0.257 129 G HA3 -0.142 3.820 3.960 0.004 0.000 0.257 129 G C -0.007 174.903 174.900 0.017 0.000 1.042 129 G CA 0.601 45.710 45.100 0.015 0.000 0.791 129 G HN 0.976 nan 8.290 nan 0.000 0.502 130 V N 0.000 119.928 119.914 0.023 0.000 2.409 130 V HA 0.000 4.122 4.120 0.004 0.000 0.244 130 V CA 0.000 62.316 62.300 0.027 0.000 1.235 130 V CB 0.000 31.841 31.823 0.030 0.000 1.184 130 V HN 0.000 nan 8.190 nan 0.000 0.556