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 1gb3_1_A DATA FIRST_RESID 1 DATA SEQUENCE KFFERcELAR TLKRLGMDGY RGISLANWMc LAKWESGYNT RATNYNAGDR DATA SEQUENCE STDYGIFQIN SRYWcNDGKT PGAVNAcHLS 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 56.257 56.287 -0.050 0.000 0.838 1 K CB 0.000 32.392 32.500 -0.181 0.000 1.064 2 F N 3.321 123.262 119.950 -0.016 0.000 2.361 2 F HA 0.435 4.965 4.527 0.005 0.000 0.364 2 F C -0.175 175.664 175.800 0.065 0.000 1.120 2 F CA -0.467 57.584 58.000 0.085 0.000 1.102 2 F CB 0.733 39.770 39.000 0.062 0.000 1.183 2 F HN 0.346 nan 8.300 nan 0.000 0.476 3 F N 2.512 122.552 119.950 0.150 0.000 2.406 3 F HA 0.191 4.720 4.527 0.003 0.000 0.327 3 F C 0.945 176.784 175.800 0.064 0.000 1.153 3 F CA -0.228 57.794 58.000 0.037 0.000 1.218 3 F CB 0.550 39.483 39.000 -0.112 0.000 1.215 3 F HN 0.328 nan 8.300 nan 0.000 0.570 4 E N 1.617 121.928 120.200 0.186 0.000 2.277 4 E HA 0.139 4.492 4.350 0.004 0.000 0.274 4 E C 0.973 177.574 176.600 0.001 0.000 1.022 4 E CA -0.377 56.090 56.400 0.112 0.000 0.853 4 E CB 1.364 31.102 29.700 0.064 0.000 1.086 4 E HN 0.586 nan 8.360 nan 0.000 0.397 5 R N 1.865 122.348 120.500 -0.029 0.000 2.154 5 R HA -0.245 4.097 4.340 0.004 0.000 0.236 5 R C 1.870 178.102 176.300 -0.114 0.000 1.121 5 R CA 2.706 58.718 56.100 -0.147 0.000 0.915 5 R CB -0.559 29.780 30.300 0.065 0.000 0.856 5 R HN 0.613 nan 8.270 nan 0.000 0.431 6 c N 0.536 119.123 118.600 -0.021 0.000 2.435 6 c HA -0.043 4.529 4.570 0.004 0.000 0.279 6 c C 2.588 176.677 174.090 -0.002 0.000 1.321 6 c CA 0.858 57.183 56.329 -0.005 0.000 1.752 6 c CB -0.958 41.561 42.510 0.014 0.000 1.959 6 c HN 0.686 nan 8.230 nan 0.000 0.500 7 E N 0.748 120.962 120.200 0.023 0.000 2.085 7 E HA -0.252 4.100 4.350 0.004 0.000 0.194 7 E C 2.051 178.713 176.600 0.103 0.000 0.994 7 E CA 1.254 57.702 56.400 0.079 0.000 0.801 7 E CB -0.212 29.557 29.700 0.115 0.000 0.743 7 E HN 0.527 nan 8.360 nan 0.000 0.453 8 L N 0.894 122.127 121.223 0.016 0.000 2.056 8 L HA -0.009 4.333 4.340 0.004 0.000 0.207 8 L C 2.323 179.068 176.870 -0.208 0.000 1.078 8 L CA 2.063 56.751 54.840 -0.254 0.000 0.749 8 L CB -0.731 40.975 42.059 -0.588 0.000 0.901 8 L HN 0.186 nan 8.230 nan 0.000 0.433 9 A N -0.167 122.576 122.820 -0.128 0.000 1.908 9 A HA -0.242 4.080 4.320 0.004 0.000 0.218 9 A C 2.434 179.998 177.584 -0.033 0.000 1.181 9 A CA 2.031 54.034 52.037 -0.056 0.000 0.627 9 A CB -0.555 18.442 19.000 -0.005 0.000 0.818 9 A HN 0.529 nan 8.150 nan 0.000 0.445 10 R N -1.256 119.233 120.500 -0.019 0.000 2.115 10 R HA -0.037 4.306 4.340 0.004 0.000 0.226 10 R C 2.211 178.502 176.300 -0.015 0.000 1.100 10 R CA 1.514 57.611 56.100 -0.005 0.000 0.980 10 R CB -0.595 29.711 30.300 0.010 0.000 0.875 10 R HN 0.519 nan 8.270 nan 0.000 0.445 11 T N 1.753 116.295 114.554 -0.021 0.000 2.746 11 T HA -0.084 4.269 4.350 0.004 0.000 0.267 11 T C 1.878 176.526 174.700 -0.087 0.000 1.039 11 T CA 1.027 63.112 62.100 -0.024 0.000 1.142 11 T CB -0.104 68.775 68.868 0.017 0.000 0.866 11 T HN 0.121 nan 8.240 nan 0.000 0.444 12 L N 0.511 121.655 121.223 -0.133 0.000 2.056 12 L HA -0.066 4.277 4.340 0.004 0.000 0.207 12 L C 2.707 179.512 176.870 -0.108 0.000 1.078 12 L CA 1.326 56.072 54.840 -0.156 0.000 0.749 12 L CB -0.446 41.522 42.059 -0.152 0.000 0.901 12 L HN 0.207 nan 8.230 nan 0.000 0.433 13 K N 0.377 120.746 120.400 -0.052 0.000 2.026 13 K HA -0.185 4.138 4.320 0.004 0.000 0.208 13 K C 2.283 178.870 176.600 -0.023 0.000 1.048 13 K CA 1.341 57.617 56.287 -0.018 0.000 0.929 13 K CB 0.015 32.520 32.500 0.008 0.000 0.713 13 K HN 0.158 nan 8.250 nan 0.000 0.439 14 R N 0.241 120.726 120.500 -0.026 0.000 2.120 14 R HA -0.073 4.270 4.340 0.004 0.000 0.234 14 R C 1.994 178.273 176.300 -0.036 0.000 1.123 14 R CA 1.036 57.124 56.100 -0.021 0.000 0.975 14 R CB -0.176 30.116 30.300 -0.013 0.000 0.866 14 R HN 0.257 nan 8.270 nan 0.000 0.446 15 L N -0.273 120.910 121.223 -0.067 0.000 2.599 15 L HA 0.126 4.469 4.340 0.004 0.000 0.230 15 L C 0.924 177.727 176.870 -0.112 0.000 1.141 15 L CA 0.356 55.138 54.840 -0.096 0.000 0.877 15 L CB 0.157 42.136 42.059 -0.134 0.000 1.009 15 L HN 0.428 nan 8.230 nan 0.000 0.447 16 G N -0.610 108.147 108.800 -0.070 0.000 2.149 16 G HA2 -0.265 3.697 3.960 0.004 0.000 0.235 16 G HA3 -0.265 3.697 3.960 0.004 0.000 0.235 16 G C 0.721 175.608 174.900 -0.022 0.000 1.018 16 G CA 0.152 45.236 45.100 -0.026 0.000 0.728 16 G HN 0.125 nan 8.290 nan 0.000 0.508 17 M N 0.146 119.689 119.600 -0.095 0.000 2.514 17 M HA 0.146 4.628 4.480 0.004 0.000 0.258 17 M C 0.855 177.273 176.300 0.197 0.000 1.119 17 M CA 0.164 55.387 55.300 -0.128 0.000 1.111 17 M CB -0.390 31.881 32.600 -0.548 0.000 1.390 17 M HN 0.253 nan 8.290 nan 0.000 0.475 18 D N 1.389 121.879 120.400 0.149 0.000 2.349 18 D HA 0.244 4.886 4.640 0.004 0.000 0.266 18 D C 1.146 177.559 176.300 0.189 0.000 1.293 18 D CA 1.130 55.240 54.000 0.183 0.000 0.926 18 D CB 0.170 41.036 40.800 0.109 0.000 1.090 18 D HN 0.596 nan 8.370 nan 0.000 0.502 19 G N 3.828 112.759 108.800 0.218 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 0.312 175.302 174.900 0.151 0.000 0.977 19 G CA 0.158 45.342 45.100 0.140 0.000 0.652 19 G HN 0.605 nan 8.290 nan 0.000 0.531 20 Y N 2.502 122.909 120.300 0.179 0.000 2.729 20 Y HA 0.326 4.878 4.550 0.004 0.000 0.331 20 Y C 1.474 177.448 175.900 0.123 0.000 1.208 20 Y CA 0.458 58.654 58.100 0.159 0.000 1.521 20 Y CB 0.343 38.932 38.460 0.216 0.000 1.233 20 Y HN 0.352 nan 8.280 nan 0.000 0.539 21 R N 4.064 124.268 120.500 -0.493 0.000 3.516 21 R HA -0.211 4.131 4.340 0.004 0.000 0.271 21 R C 1.031 177.244 176.300 -0.145 0.000 1.098 21 R CA 0.965 56.869 56.100 -0.326 0.000 0.732 21 R CB -2.282 27.839 30.300 -0.298 0.000 1.152 21 R HN 1.438 nan 8.270 nan 0.000 0.455 22 G N -0.664 108.079 108.800 -0.095 0.000 2.162 22 G HA2 -0.333 3.630 3.960 0.004 0.000 0.260 22 G HA3 -0.333 3.630 3.960 0.004 0.000 0.260 22 G C 0.272 175.130 174.900 -0.071 0.000 0.976 22 G CA 0.359 45.420 45.100 -0.065 0.000 0.655 22 G HN 0.430 nan 8.290 nan 0.000 0.533 23 I N 2.476 123.004 120.570 -0.070 0.000 2.304 23 I HA 0.390 4.563 4.170 0.004 0.000 0.291 23 I C 1.232 177.309 176.117 -0.068 0.000 1.018 23 I CA -0.151 61.031 61.300 -0.198 0.000 1.260 23 I CB 1.416 39.108 38.000 -0.514 0.000 1.390 23 I HN 0.327 nan 8.210 nan 0.000 0.475 24 S N 5.651 121.317 115.700 -0.057 0.000 2.584 24 S HA 0.079 4.551 4.470 0.004 0.000 0.270 24 S C 0.998 175.667 174.600 0.115 0.000 1.346 24 S CA -0.574 57.657 58.200 0.050 0.000 1.018 24 S CB 1.045 64.278 63.200 0.056 0.000 0.899 24 S HN 0.599 nan 8.310 nan 0.000 0.542 25 L N 2.467 123.812 121.223 0.204 0.000 2.083 25 L HA 0.040 4.382 4.340 0.004 0.000 0.209 25 L C 2.695 179.696 176.870 0.219 0.000 1.083 25 L CA 2.342 57.348 54.840 0.276 0.000 0.752 25 L CB -1.561 40.606 42.059 0.180 0.000 0.899 25 L HN 0.977 nan 8.230 nan 0.000 0.433 26 A N -0.887 122.032 122.820 0.165 0.000 1.972 26 A HA -0.214 4.108 4.320 0.004 0.000 0.219 26 A C 2.144 179.804 177.584 0.127 0.000 1.169 26 A CA 1.798 53.943 52.037 0.180 0.000 0.635 26 A CB -0.674 18.445 19.000 0.198 0.000 0.810 26 A HN 0.596 nan 8.150 nan 0.000 0.446 27 N N -1.064 117.689 118.700 0.089 0.000 2.142 27 N HA -0.165 4.577 4.740 0.004 0.000 0.186 27 N C 1.643 177.151 175.510 -0.004 0.000 1.023 27 N CA 1.432 54.529 53.050 0.080 0.000 0.852 27 N CB -0.346 38.128 38.487 -0.021 0.000 0.998 27 N HN 0.776 nan 8.380 nan 0.000 0.424 28 W N 1.190 122.487 121.300 -0.006 0.000 2.388 28 W HA 0.014 4.676 4.660 0.003 0.000 0.294 28 W C 2.442 178.953 176.519 -0.014 0.000 1.212 28 W CA 0.124 57.427 57.345 -0.071 0.000 1.271 28 W CB -0.131 29.279 29.460 -0.082 0.000 1.126 28 W HN 0.005 nan 8.180 nan 0.000 0.535 29 M N -0.722 118.995 119.600 0.195 0.000 2.086 29 M HA -0.205 4.277 4.480 0.004 0.000 0.261 29 M C 2.244 178.437 176.300 -0.179 0.000 1.067 29 M CA 1.297 56.637 55.300 0.066 0.000 1.116 29 M CB -1.959 30.687 32.600 0.076 0.000 1.348 29 M HN 0.198 nan 8.290 nan 0.000 0.407 30 c N 0.732 119.060 118.600 -0.452 0.000 2.413 30 c HA -0.175 4.398 4.570 0.004 0.000 0.276 30 c C 2.835 176.886 174.090 -0.065 0.000 1.248 30 c CA 0.994 56.953 56.329 -0.617 0.000 1.742 30 c CB -1.287 41.038 42.510 -0.307 0.000 2.017 30 c HN 0.534 nan 8.230 nan 0.000 0.481 31 L N 2.082 123.350 121.223 0.075 0.000 1.994 31 L HA 0.045 4.388 4.340 0.004 0.000 0.208 31 L C 2.655 179.582 176.870 0.095 0.000 1.071 31 L CA 2.768 57.673 54.840 0.108 0.000 0.745 31 L CB -1.058 40.978 42.059 -0.038 0.000 0.892 31 L HN 0.337 nan 8.230 nan 0.000 0.431 32 A N -0.778 122.136 122.820 0.157 0.000 1.972 32 A HA -0.229 4.094 4.320 0.004 0.000 0.219 32 A C 2.309 179.869 177.584 -0.041 0.000 1.169 32 A CA 1.843 53.939 52.037 0.098 0.000 0.635 32 A CB -0.602 18.458 19.000 0.099 0.000 0.810 32 A HN 0.469 nan 8.150 nan 0.000 0.446 33 K N -0.624 119.682 120.400 -0.156 0.000 2.002 33 K HA -0.170 4.153 4.320 0.004 0.000 0.209 33 K C 1.574 177.854 176.600 -0.533 0.000 1.048 33 K CA 1.962 57.853 56.287 -0.661 0.000 0.930 33 K CB -0.634 31.490 32.500 -0.627 0.000 0.714 33 K HN 0.633 nan 8.250 nan 0.000 0.438 34 W N 1.091 122.322 121.300 -0.116 0.000 2.467 34 W HA 0.001 4.662 4.660 0.001 0.000 0.275 34 W C 2.082 178.587 176.519 -0.023 0.000 1.239 34 W CA 0.323 57.637 57.345 -0.053 0.000 1.266 34 W CB 0.205 29.648 29.460 -0.028 0.000 1.112 34 W HN 0.133 nan 8.180 nan 0.000 0.576 35 E N -0.431 119.862 120.200 0.156 0.000 2.072 35 E HA -0.110 4.243 4.350 0.004 0.000 0.190 35 E C 1.892 178.530 176.600 0.063 0.000 0.982 35 E CA 1.772 58.250 56.400 0.130 0.000 0.803 35 E CB -0.315 29.450 29.700 0.108 0.000 0.755 35 E HN 0.323 nan 8.360 nan 0.000 0.453 36 S N -2.672 113.012 115.700 -0.027 0.000 2.820 36 S HA 0.309 4.782 4.470 0.004 0.000 0.265 36 S C 1.237 175.764 174.600 -0.121 0.000 1.043 36 S CA 0.469 58.628 58.200 -0.069 0.000 1.245 36 S CB 0.839 63.975 63.200 -0.106 0.000 1.187 36 S HN 0.229 nan 8.310 nan 0.000 0.673 37 G N 1.497 110.170 108.800 -0.212 0.000 2.198 37 G HA2 -0.336 3.627 3.960 0.004 0.000 0.260 37 G HA3 -0.336 3.627 3.960 0.004 0.000 0.260 37 G C 0.315 175.106 174.900 -0.182 0.000 1.025 37 G CA 0.190 45.121 45.100 -0.282 0.000 0.769 37 G HN 1.120 nan 8.290 nan 0.000 0.507 38 Y N -3.069 117.183 120.300 -0.080 0.000 4.366 38 Y HA -0.245 4.309 4.550 0.006 0.000 0.236 38 Y C 0.933 176.721 175.900 -0.187 0.000 1.142 38 Y CA 0.334 58.380 58.100 -0.091 0.000 2.024 38 Y CB -1.799 36.704 38.460 0.072 0.000 1.621 38 Y HN 0.570 nan 8.280 nan 0.000 0.694 39 N N 1.397 119.900 118.700 -0.328 0.000 2.457 39 N HA 0.194 4.937 4.740 0.004 0.000 0.250 39 N C 0.869 176.185 175.510 -0.323 0.000 0.982 39 N CA 0.344 52.972 53.050 -0.704 0.000 0.941 39 N CB 1.256 39.020 38.487 -1.204 0.000 1.120 39 N HN 0.223 nan 8.380 nan 0.000 0.505 40 T N 1.115 115.556 114.554 -0.188 0.000 2.962 40 T HA -0.026 4.327 4.350 0.004 0.000 0.270 40 T C 1.250 175.910 174.700 -0.067 0.000 1.088 40 T CA 0.983 63.031 62.100 -0.087 0.000 1.127 40 T CB -0.028 68.849 68.868 0.015 0.000 0.883 40 T HN 0.470 nan 8.240 nan 0.000 0.493 41 R N 0.935 121.372 120.500 -0.105 0.000 2.334 41 R HA 0.504 4.847 4.340 0.004 0.000 0.216 41 R C 0.915 177.197 176.300 -0.031 0.000 0.905 41 R CA 0.031 56.108 56.100 -0.038 0.000 1.064 41 R CB 0.092 30.377 30.300 -0.026 0.000 1.046 41 R HN 0.451 nan 8.270 nan 0.000 0.508 42 A N 1.788 124.560 122.820 -0.080 0.000 2.540 42 A HA 0.152 4.475 4.320 0.004 0.000 0.239 42 A C 0.392 177.972 177.584 -0.007 0.000 1.061 42 A CA 0.524 52.532 52.037 -0.048 0.000 0.758 42 A CB 0.123 19.080 19.000 -0.071 0.000 0.991 42 A HN 0.281 nan 8.150 nan 0.000 0.502 43 T N -0.247 114.296 114.554 -0.018 0.000 2.916 43 T HA 0.607 4.959 4.350 0.004 0.000 0.305 43 T C -0.968 173.704 174.700 -0.047 0.000 1.119 43 T CA -0.870 61.182 62.100 -0.080 0.000 1.008 43 T CB 1.563 70.373 68.868 -0.097 0.000 1.129 43 T HN 0.752 nan 8.240 nan 0.000 0.480 44 N N 0.959 119.617 118.700 -0.070 0.000 2.533 44 N HA 0.310 5.053 4.740 0.004 0.000 0.289 44 N C -1.817 173.706 175.510 0.022 0.000 1.103 44 N CA -0.699 52.353 53.050 0.003 0.000 0.877 44 N CB 1.302 39.803 38.487 0.022 0.000 1.419 44 N HN 0.828 nan 8.380 nan 0.000 0.517 45 Y N 3.102 123.362 120.300 -0.067 0.000 2.335 45 Y HA 0.404 4.955 4.550 0.003 0.000 0.331 45 Y C -0.397 175.490 175.900 -0.021 0.000 1.094 45 Y CA -0.440 57.627 58.100 -0.055 0.000 1.253 45 Y CB 0.716 39.153 38.460 -0.038 0.000 1.203 45 Y HN 0.469 nan 8.280 nan 0.000 0.508 46 N N 5.945 124.249 118.700 -0.661 0.000 2.699 46 N HA 0.193 4.935 4.740 0.004 0.000 0.232 46 N C 0.399 175.381 175.510 -0.881 0.000 1.027 46 N CA 0.241 52.974 53.050 -0.528 0.000 0.920 46 N CB 1.647 39.973 38.487 -0.267 0.000 1.148 46 N HN 0.878 nan 8.380 nan 0.000 0.509 47 A N 1.801 124.179 122.820 -0.738 0.000 2.024 47 A HA -0.089 4.233 4.320 0.004 0.000 0.220 47 A C 2.081 179.535 177.584 -0.216 0.000 1.164 47 A CA 1.886 53.658 52.037 -0.443 0.000 0.643 47 A CB -0.562 18.405 19.000 -0.056 0.000 0.806 47 A HN 0.589 nan 8.150 nan 0.000 0.451 48 G N 0.345 109.035 108.800 -0.183 0.000 2.418 48 G HA2 -0.211 3.752 3.960 0.004 0.000 0.217 48 G HA3 -0.211 3.752 3.960 0.004 0.000 0.217 48 G C 1.053 175.899 174.900 -0.090 0.000 1.158 48 G CA 1.408 46.448 45.100 -0.099 0.000 0.771 48 G HN 0.711 nan 8.290 nan 0.000 0.545 49 D N -1.695 118.629 120.400 -0.127 0.000 2.513 49 D HA 0.064 4.706 4.640 0.004 0.000 0.222 49 D C 0.871 177.118 176.300 -0.087 0.000 1.210 49 D CA -0.524 53.423 54.000 -0.088 0.000 0.825 49 D CB -0.250 40.508 40.800 -0.070 0.000 1.037 49 D HN 0.241 nan 8.370 nan 0.000 0.506 50 R N 0.081 120.502 120.500 -0.132 0.000 3.651 50 R HA -0.145 4.197 4.340 0.004 0.000 0.292 50 R C -0.168 176.169 176.300 0.061 0.000 1.161 50 R CA 1.000 57.102 56.100 0.002 0.000 0.787 50 R CB -2.628 27.733 30.300 0.102 0.000 1.249 50 R HN 0.522 nan 8.270 nan 0.000 0.476 51 S N -1.412 114.247 115.700 -0.070 0.000 2.704 51 S HA 0.757 5.230 4.470 0.004 0.000 0.305 51 S C 0.024 174.651 174.600 0.046 0.000 1.107 51 S CA -0.614 57.597 58.200 0.019 0.000 0.993 51 S CB 2.886 66.069 63.200 -0.029 0.000 1.110 51 S HN 0.083 nan 8.310 nan 0.000 0.534 52 T N 1.521 116.133 114.554 0.097 0.000 2.916 52 T HA 0.477 4.829 4.350 0.004 0.000 0.298 52 T C -1.791 172.835 174.700 -0.123 0.000 1.031 52 T CA -0.698 61.379 62.100 -0.038 0.000 0.993 52 T CB 1.406 70.183 68.868 -0.151 0.000 1.045 52 T HN 0.626 nan 8.240 nan 0.000 0.454 53 D N 1.927 122.234 120.400 -0.154 0.000 2.198 53 D HA 0.373 5.015 4.640 0.004 0.000 0.245 53 D C -0.839 175.366 176.300 -0.158 0.000 1.079 53 D CA 0.042 54.041 54.000 -0.001 0.000 0.854 53 D CB 1.038 41.887 40.800 0.083 0.000 1.148 53 D HN 0.424 nan 8.370 nan 0.000 0.456 54 Y N 0.390 120.785 120.300 0.159 0.000 2.393 54 Y HA 0.494 5.047 4.550 0.005 0.000 0.341 54 Y C 1.221 177.183 175.900 0.103 0.000 0.988 54 Y CA -0.336 57.834 58.100 0.118 0.000 1.078 54 Y CB 2.093 40.620 38.460 0.112 0.000 1.203 54 Y HN 0.642 nan 8.280 nan 0.000 0.453 55 G N 2.001 110.922 108.800 0.201 0.000 2.642 55 G HA2 -0.317 3.645 3.960 0.004 0.000 0.231 55 G HA3 -0.317 3.645 3.960 0.004 0.000 0.231 55 G C 0.665 175.543 174.900 -0.036 0.000 1.338 55 G CA 0.042 45.185 45.100 0.071 0.000 0.883 55 G HN 0.858 nan 8.290 nan 0.000 0.570 56 I N -0.406 120.047 120.570 -0.196 0.000 2.454 56 I HA 0.049 4.221 4.170 0.004 0.000 0.254 56 I C 1.997 177.860 176.117 -0.422 0.000 1.156 56 I CA 1.697 62.763 61.300 -0.391 0.000 1.433 56 I CB -0.152 37.470 38.000 -0.629 0.000 1.082 56 I HN 0.403 nan 8.210 nan 0.000 0.432 57 F N 0.010 119.960 119.950 0.000 0.000 2.678 57 F HA 0.198 4.728 4.527 0.005 0.000 0.305 57 F C 0.592 176.500 175.800 0.179 0.000 1.090 57 F CA -0.492 57.492 58.000 -0.026 0.000 1.272 57 F CB 0.296 39.272 39.000 -0.041 0.000 1.060 57 F HN -0.059 nan 8.300 nan 0.000 0.576 58 Q N 1.439 121.423 119.800 0.307 0.000 2.453 58 Q HA -0.195 4.148 4.340 0.004 0.000 0.330 58 Q C -0.334 175.937 176.000 0.451 0.000 1.417 58 Q CA 0.638 56.631 55.803 0.317 0.000 0.902 58 Q CB -1.837 27.059 28.738 0.264 0.000 1.154 58 Q HN 0.521 nan 8.270 nan 0.000 0.395 59 I N 1.145 121.990 120.570 0.459 0.000 2.471 59 I HA 0.069 4.241 4.170 0.004 0.000 0.286 59 I C 1.300 177.683 176.117 0.443 0.000 1.079 59 I CA -0.028 61.531 61.300 0.431 0.000 1.398 59 I CB 0.576 38.793 38.000 0.362 0.000 1.403 59 I HN 0.164 nan 8.210 nan 0.000 0.530 60 N N 3.961 122.943 118.700 0.470 0.000 2.520 60 N HA -0.009 4.733 4.740 0.004 0.000 0.273 60 N C 1.064 176.815 175.510 0.402 0.000 1.155 60 N CA -0.044 53.258 53.050 0.419 0.000 0.967 60 N CB 1.251 39.960 38.487 0.370 0.000 1.092 60 N HN 0.711 nan 8.380 nan 0.000 0.457 61 S N 3.412 119.302 115.700 0.317 0.000 2.481 61 S HA -0.118 4.355 4.470 0.004 0.000 0.231 61 S C 1.763 176.366 174.600 0.005 0.000 0.996 61 S CA 0.415 58.750 58.200 0.225 0.000 0.942 61 S CB -0.012 63.384 63.200 0.327 0.000 0.768 61 S HN 0.706 nan 8.310 nan 0.000 0.520 62 R N 0.263 120.678 120.500 -0.142 0.000 2.081 62 R HA -0.071 4.272 4.340 0.004 0.000 0.235 62 R C 1.168 177.051 176.300 -0.694 0.000 1.131 62 R CA 1.881 57.668 56.100 -0.522 0.000 0.960 62 R CB -0.209 29.542 30.300 -0.914 0.000 0.856 62 R HN 0.645 nan 8.270 nan 0.000 0.436 63 Y N -3.811 116.291 120.300 -0.330 0.000 2.512 63 Y HA 0.194 4.747 4.550 0.004 0.000 0.268 63 Y C 1.243 176.699 175.900 -0.739 0.000 1.102 63 Y CA -0.624 57.075 58.100 -0.668 0.000 1.261 63 Y CB -0.017 37.773 38.460 -1.117 0.000 1.250 63 Y HN 0.017 nan 8.280 nan 0.000 0.506 64 W N 0.176 121.550 121.300 0.124 0.000 2.630 64 W HA 0.254 4.916 4.660 0.004 0.000 0.275 64 W C 0.592 177.112 176.519 0.002 0.000 1.192 64 W CA 0.154 57.531 57.345 0.054 0.000 1.410 64 W CB 0.063 29.572 29.460 0.081 0.000 1.075 64 W HN -0.007 nan 8.180 nan 0.000 0.581 65 c N -0.354 118.363 118.600 0.195 0.000 2.971 65 c HA 0.689 5.261 4.570 0.004 0.000 0.310 65 c C -0.566 173.522 174.090 -0.002 0.000 1.285 65 c CA -1.326 55.043 56.329 0.067 0.000 1.593 65 c CB 0.946 43.476 42.510 0.033 0.000 2.076 65 c HN 0.209 nan 8.230 nan 0.000 0.472 66 N N 0.747 119.421 118.700 -0.043 0.000 2.424 66 N HA 0.467 5.209 4.740 0.004 0.000 0.271 66 N C 0.011 175.484 175.510 -0.062 0.000 0.985 66 N CA -0.140 52.883 53.050 -0.044 0.000 0.921 66 N CB 1.081 39.545 38.487 -0.038 0.000 1.149 66 N HN 0.846 nan 8.380 nan 0.000 0.492 67 D N 2.187 122.572 120.400 -0.025 0.000 2.469 67 D HA 0.193 4.835 4.640 0.004 0.000 0.213 67 D C 1.179 177.491 176.300 0.020 0.000 1.135 67 D CA 0.207 54.202 54.000 -0.007 0.000 0.834 67 D CB -0.360 40.494 40.800 0.089 0.000 1.009 67 D HN 0.708 nan 8.370 nan 0.000 0.507 68 G N 2.036 110.841 108.800 0.008 0.000 2.228 68 G HA2 -0.423 3.539 3.960 0.004 0.000 0.270 68 G HA3 -0.423 3.539 3.960 0.004 0.000 0.270 68 G C 0.900 175.810 174.900 0.016 0.000 0.976 68 G CA 0.999 46.103 45.100 0.007 0.000 0.636 68 G HN 0.634 nan 8.290 nan 0.000 0.542 69 K N -0.470 119.952 120.400 0.036 0.000 2.438 69 K HA 0.360 4.682 4.320 0.004 0.000 0.205 69 K C -0.075 176.558 176.600 0.054 0.000 1.033 69 K CA 0.209 56.521 56.287 0.041 0.000 1.089 69 K CB 0.542 33.069 32.500 0.045 0.000 0.857 69 K HN 0.162 nan 8.250 nan 0.000 0.522 70 T N 4.074 118.653 114.554 0.042 0.000 2.743 70 T HA 0.298 4.651 4.350 0.004 0.000 0.292 70 T C -2.668 172.021 174.700 -0.019 0.000 0.972 70 T CA -1.590 60.524 62.100 0.024 0.000 0.967 70 T CB 1.409 70.285 68.868 0.014 0.000 0.926 70 T HN 0.042 nan 8.240 nan 0.000 0.459 71 P HA 0.203 nan 4.420 nan 0.000 0.264 71 P C 1.066 178.327 177.300 -0.064 0.000 1.193 71 P CA 0.481 63.562 63.100 -0.032 0.000 0.763 71 P CB 0.230 31.918 31.700 -0.020 0.000 0.810 72 G N 2.183 110.948 108.800 -0.058 0.000 2.269 72 G HA2 -0.182 3.781 3.960 0.004 0.000 0.277 72 G HA3 -0.182 3.781 3.960 0.004 0.000 0.277 72 G C 0.502 175.330 174.900 -0.119 0.000 1.008 72 G CA 0.152 45.207 45.100 -0.074 0.000 0.774 72 G HN 0.858 nan 8.290 nan 0.000 0.511 73 A N -1.170 121.573 122.820 -0.129 0.000 2.332 73 A HA 0.853 5.175 4.320 0.004 0.000 0.258 73 A C 0.843 178.335 177.584 -0.153 0.000 1.087 73 A CA 0.280 52.204 52.037 -0.188 0.000 0.802 73 A CB 1.095 20.002 19.000 -0.155 0.000 1.042 73 A HN 1.819 nan 8.150 nan 0.000 0.489 74 V N -0.888 118.911 119.914 -0.191 0.000 3.204 74 V HA 0.775 4.898 4.120 0.004 0.000 0.316 74 V C -0.244 175.748 176.094 -0.169 0.000 1.160 74 V CA -0.847 61.360 62.300 -0.155 0.000 1.044 74 V CB 1.960 33.697 31.823 -0.143 0.000 1.136 74 V HN 0.830 nan 8.190 nan 0.000 0.455 75 N N -0.207 118.374 118.700 -0.198 0.000 2.726 75 N HA 0.527 5.269 4.740 0.004 0.000 0.253 75 N C 0.428 175.689 175.510 -0.415 0.000 1.530 75 N CA 0.240 53.159 53.050 -0.218 0.000 0.772 75 N CB 1.027 39.408 38.487 -0.177 0.000 1.220 75 N HN 1.009 nan 8.380 nan 0.000 0.508 76 A N 0.260 122.930 122.820 -0.250 0.000 1.972 76 A HA -0.087 4.236 4.320 0.004 0.000 0.219 76 A C 1.856 179.458 177.584 0.031 0.000 1.169 76 A CA 1.215 53.163 52.037 -0.148 0.000 0.635 76 A CB -0.450 18.521 19.000 -0.047 0.000 0.810 76 A HN 0.647 nan 8.150 nan 0.000 0.446 77 c N -1.748 116.943 118.600 0.151 0.000 2.562 77 c HA 0.211 4.783 4.570 0.004 0.000 0.266 77 c C 0.556 174.759 174.090 0.189 0.000 1.382 77 c CA 0.036 56.489 56.329 0.206 0.000 1.742 77 c CB -2.010 40.622 42.510 0.204 0.000 1.812 77 c HN 0.780 nan 8.230 nan 0.000 0.559 78 H N -0.585 118.540 119.070 0.093 0.000 2.680 78 H HA -0.129 4.429 4.556 0.004 0.000 0.328 78 H C -0.554 174.798 175.328 0.040 0.000 1.139 78 H CA 0.565 56.645 56.048 0.053 0.000 1.124 78 H CB -1.578 28.209 29.762 0.043 0.000 1.584 78 H HN 0.473 nan 8.280 nan 0.000 0.410 79 L N -0.130 121.137 121.223 0.073 0.000 2.434 79 L HA 0.414 4.757 4.340 0.004 0.000 0.260 79 L C 0.254 177.122 176.870 -0.003 0.000 0.983 79 L CA -0.943 53.924 54.840 0.045 0.000 0.820 79 L CB 2.202 44.289 42.059 0.047 0.000 1.361 79 L HN 0.275 nan 8.230 nan 0.000 0.410 80 S N -0.132 115.556 115.700 -0.021 0.000 2.564 80 S HA 0.066 4.538 4.470 0.004 0.000 0.278 80 S C 1.116 175.640 174.600 -0.127 0.000 1.333 80 S CA -0.611 57.550 58.200 -0.064 0.000 1.048 80 S CB 0.957 64.126 63.200 -0.051 0.000 0.900 80 S HN 0.725 nan 8.310 nan 0.000 0.505 81 c N 3.565 122.014 118.600 -0.252 0.000 2.419 81 c HA -0.025 4.548 4.570 0.004 0.000 0.283 81 c C 3.039 176.877 174.090 -0.421 0.000 1.373 81 c CA 1.014 57.032 56.329 -0.519 0.000 1.781 81 c CB -1.919 39.854 42.510 -1.228 0.000 1.886 81 c HN 1.013 nan 8.230 nan 0.000 0.520 82 S N 1.130 116.685 115.700 -0.241 0.000 2.400 82 S HA -0.154 4.318 4.470 0.004 0.000 0.232 82 S C 1.997 176.561 174.600 -0.060 0.000 1.025 82 S CA 1.532 59.667 58.200 -0.109 0.000 0.993 82 S CB -0.247 62.918 63.200 -0.058 0.000 0.808 82 S HN 0.647 nan 8.310 nan 0.000 0.478 83 A N 0.940 123.725 122.820 -0.058 0.000 2.070 83 A HA 0.153 4.475 4.320 0.004 0.000 0.220 83 A C 1.850 179.432 177.584 -0.003 0.000 1.159 83 A CA 0.998 53.024 52.037 -0.020 0.000 0.656 83 A CB -0.519 18.476 19.000 -0.009 0.000 0.800 83 A HN 0.616 nan 8.150 nan 0.000 0.453 84 L N -0.897 120.320 121.223 -0.009 0.000 2.627 84 L HA 0.203 4.546 4.340 0.004 0.000 0.232 84 L C 0.854 177.764 176.870 0.066 0.000 1.150 84 L CA 0.048 54.915 54.840 0.045 0.000 0.917 84 L CB -0.077 42.041 42.059 0.097 0.000 1.104 84 L HN 0.310 nan 8.230 nan 0.000 0.445 85 L N -0.832 120.418 121.223 0.045 0.000 2.959 85 L HA 0.231 4.574 4.340 0.004 0.000 0.259 85 L C 0.475 177.362 176.870 0.028 0.000 1.185 85 L CA -0.096 54.778 54.840 0.057 0.000 0.998 85 L CB 0.384 42.493 42.059 0.084 0.000 1.337 85 L HN 0.289 nan 8.230 nan 0.000 0.555 86 Q N 0.061 119.872 119.800 0.020 0.000 2.306 86 Q HA 0.041 4.384 4.340 0.004 0.000 0.241 86 Q C 0.178 176.190 176.000 0.020 0.000 0.948 86 Q CA -0.470 55.342 55.803 0.014 0.000 0.886 86 Q CB 1.465 30.210 28.738 0.013 0.000 1.227 86 Q HN 0.014 nan 8.270 nan 0.000 0.457 87 D N 0.393 120.797 120.400 0.008 0.000 2.144 87 D HA -0.118 4.524 4.640 0.004 0.000 0.200 87 D C 0.237 176.569 176.300 0.054 0.000 0.978 87 D CA 0.989 54.988 54.000 -0.001 0.000 0.833 87 D CB 0.041 40.809 40.800 -0.054 0.000 0.961 87 D HN 0.370 nan 8.370 nan 0.000 0.470 88 N N 1.251 119.975 118.700 0.040 0.000 2.420 88 N HA -0.002 4.741 4.740 0.004 0.000 0.262 88 N C 0.922 176.465 175.510 0.055 0.000 1.144 88 N CA -0.068 53.017 53.050 0.058 0.000 0.952 88 N CB 0.673 39.175 38.487 0.025 0.000 1.081 88 N HN 0.158 nan 8.380 nan 0.000 0.480 89 I N 1.455 122.067 120.570 0.069 0.000 3.735 89 I HA 0.166 4.339 4.170 0.004 0.000 0.310 89 I C 1.554 177.658 176.117 -0.023 0.000 1.270 89 I CA -0.236 61.060 61.300 -0.007 0.000 1.207 89 I CB -0.010 37.922 38.000 -0.113 0.000 1.013 89 I HN 0.324 nan 8.210 nan 0.000 0.452 90 A N 2.055 124.868 122.820 -0.013 0.000 1.892 90 A HA -0.232 4.091 4.320 0.004 0.000 0.218 90 A C 1.960 179.527 177.584 -0.028 0.000 1.188 90 A CA 2.316 54.335 52.037 -0.030 0.000 0.631 90 A CB -0.641 18.347 19.000 -0.020 0.000 0.822 90 A HN 0.503 nan 8.150 nan 0.000 0.447 91 D N -0.178 120.218 120.400 -0.007 0.000 2.144 91 D HA -0.028 4.615 4.640 0.004 0.000 0.200 91 D C 2.211 178.523 176.300 0.019 0.000 0.978 91 D CA 1.432 55.434 54.000 0.004 0.000 0.833 91 D CB -0.397 40.410 40.800 0.013 0.000 0.961 91 D HN 0.444 nan 8.370 nan 0.000 0.470 92 A N 0.603 123.445 122.820 0.037 0.000 1.930 92 A HA -0.100 4.223 4.320 0.004 0.000 0.217 92 A C 2.513 180.180 177.584 0.139 0.000 1.175 92 A CA 0.878 52.982 52.037 0.111 0.000 0.627 92 A CB -0.570 18.481 19.000 0.085 0.000 0.815 92 A HN 0.133 nan 8.150 nan 0.000 0.443 93 V N -0.285 119.652 119.914 0.038 0.000 2.358 93 V HA -0.198 3.924 4.120 0.004 0.000 0.246 93 V C 3.043 178.995 176.094 -0.237 0.000 1.047 93 V CA 1.759 63.981 62.300 -0.130 0.000 1.035 93 V CB -1.007 30.704 31.823 -0.187 0.000 0.658 93 V HN 0.604 nan 8.190 nan 0.000 0.452 94 A N -1.241 121.494 122.820 -0.141 0.000 1.908 94 A HA -0.299 4.023 4.320 0.004 0.000 0.218 94 A C 2.407 179.930 177.584 -0.102 0.000 1.181 94 A CA 2.190 54.150 52.037 -0.130 0.000 0.627 94 A CB -1.166 17.801 19.000 -0.055 0.000 0.818 94 A HN 0.602 nan 8.150 nan 0.000 0.445 95 c N -0.934 117.637 118.600 -0.048 0.000 2.466 95 c HA 0.189 4.761 4.570 0.004 0.000 0.278 95 c C 3.184 177.201 174.090 -0.122 0.000 1.288 95 c CA 0.997 57.312 56.329 -0.023 0.000 1.722 95 c CB -1.289 41.255 42.510 0.056 0.000 2.017 95 c HN 0.677 nan 8.230 nan 0.000 0.488 96 A N 0.306 123.038 122.820 -0.146 0.000 1.940 96 A HA -0.192 4.131 4.320 0.004 0.000 0.219 96 A C 2.200 179.691 177.584 -0.154 0.000 1.176 96 A CA 1.844 53.773 52.037 -0.179 0.000 0.631 96 A CB -0.555 18.007 19.000 -0.729 0.000 0.814 96 A HN 0.764 nan 8.150 nan 0.000 0.446 97 K N -0.985 119.226 120.400 -0.315 0.000 2.057 97 K HA -0.155 4.168 4.320 0.004 0.000 0.206 97 K C 2.322 178.912 176.600 -0.017 0.000 1.050 97 K CA 1.414 57.509 56.287 -0.319 0.000 0.935 97 K CB -0.138 31.934 32.500 -0.713 0.000 0.715 97 K HN 0.331 nan 8.250 nan 0.000 0.439 98 R N 1.468 121.933 120.500 -0.058 0.000 2.081 98 R HA -0.110 4.233 4.340 0.004 0.000 0.235 98 R C 1.868 178.123 176.300 -0.075 0.000 1.131 98 R CA 1.427 57.540 56.100 0.021 0.000 0.960 98 R CB -0.848 29.501 30.300 0.081 0.000 0.856 98 R HN -0.027 nan 8.270 nan 0.000 0.436 99 V N 0.704 120.372 119.914 -0.410 0.000 2.255 99 V HA -0.249 3.873 4.120 0.004 0.000 0.247 99 V C 2.309 178.233 176.094 -0.282 0.000 1.051 99 V CA 1.953 63.768 62.300 -0.808 0.000 1.018 99 V CB -0.758 30.370 31.823 -1.158 0.000 0.641 99 V HN 0.457 nan 8.190 nan 0.000 0.445 100 V N -1.453 118.431 119.914 -0.051 0.000 3.305 100 V HA -0.058 4.065 4.120 0.004 0.000 0.269 100 V C 2.191 178.329 176.094 0.073 0.000 1.157 100 V CA 1.343 63.677 62.300 0.056 0.000 1.157 100 V CB -1.038 30.919 31.823 0.223 0.000 0.772 100 V HN 0.423 nan 8.190 nan 0.000 0.498 101 R N 0.369 120.932 120.500 0.104 0.000 2.236 101 R HA 0.069 4.412 4.340 0.004 0.000 0.208 101 R C 0.327 176.658 176.300 0.052 0.000 1.036 101 R CA 0.513 56.667 56.100 0.090 0.000 1.001 101 R CB -0.163 30.213 30.300 0.126 0.000 0.896 101 R HN 0.540 nan 8.270 nan 0.000 0.464 102 D N 0.230 120.661 120.400 0.052 0.000 2.360 102 D HA 0.030 4.673 4.640 0.004 0.000 0.242 102 D C -1.231 175.070 176.300 0.001 0.000 1.184 102 D CA -1.766 52.262 54.000 0.047 0.000 0.930 102 D CB 0.513 41.370 40.800 0.096 0.000 1.161 102 D HN -0.130 nan 8.370 nan 0.000 0.447 103 P HA -0.220 nan 4.420 nan 0.000 0.217 103 P C 0.836 178.113 177.300 -0.038 0.000 1.151 103 P CA 1.524 64.611 63.100 -0.022 0.000 0.849 103 P CB 0.288 31.977 31.700 -0.019 0.000 0.787 104 Q N -0.879 118.893 119.800 -0.046 0.000 2.230 104 Q HA 0.083 4.426 4.340 0.004 0.000 0.202 104 Q C 1.518 177.457 176.000 -0.101 0.000 0.963 104 Q CA 0.743 56.508 55.803 -0.063 0.000 0.866 104 Q CB -0.415 28.283 28.738 -0.066 0.000 0.931 104 Q HN 0.300 nan 8.270 nan 0.000 0.452 105 G N 1.377 110.114 108.800 -0.105 0.000 2.550 105 G HA2 -0.375 3.587 3.960 0.004 0.000 0.277 105 G HA3 -0.375 3.587 3.960 0.004 0.000 0.277 105 G C 0.497 175.275 174.900 -0.203 0.000 1.190 105 G CA 0.128 45.141 45.100 -0.145 0.000 0.971 105 G HN 0.331 nan 8.290 nan 0.000 0.559 106 I N 1.754 122.091 120.570 -0.389 0.000 2.700 106 I HA 0.020 4.193 4.170 0.004 0.000 0.261 106 I C 2.592 178.477 176.117 -0.387 0.000 1.219 106 I CA 1.809 62.766 61.300 -0.572 0.000 1.463 106 I CB -0.262 36.952 38.000 -1.310 0.000 1.092 106 I HN 0.484 nan 8.210 nan 0.000 0.452 107 R N 0.211 120.539 120.500 -0.286 0.000 2.328 107 R HA -0.011 4.331 4.340 0.004 0.000 0.207 107 R C 2.246 178.572 176.300 0.045 0.000 1.056 107 R CA 0.737 56.844 56.100 0.011 0.000 1.016 107 R CB -0.424 29.896 30.300 0.033 0.000 0.872 107 R HN 0.458 nan 8.270 nan 0.000 0.471 108 A N 0.833 123.610 122.820 -0.072 0.000 1.948 108 A HA -0.147 4.176 4.320 0.004 0.000 0.220 108 A C 0.436 177.908 177.584 -0.188 0.000 1.177 108 A CA 0.767 52.666 52.037 -0.230 0.000 0.636 108 A CB -0.225 18.430 19.000 -0.576 0.000 0.815 108 A HN 0.303 nan 8.150 nan 0.000 0.449 109 W N 0.072 121.391 121.300 0.032 0.000 2.332 109 W HA 0.381 5.043 4.660 0.004 0.000 0.306 109 W C 0.710 177.320 176.519 0.151 0.000 1.149 109 W CA -0.764 56.643 57.345 0.103 0.000 1.271 109 W CB 1.121 30.657 29.460 0.126 0.000 1.243 109 W HN 0.003 nan 8.180 nan 0.000 0.459 110 V N 3.759 123.849 119.914 0.293 0.000 2.490 110 V HA -0.319 3.804 4.120 0.004 0.000 0.250 110 V C 2.280 178.491 176.094 0.195 0.000 1.061 110 V CA 2.460 64.882 62.300 0.204 0.000 1.064 110 V CB -1.013 30.887 31.823 0.128 0.000 0.670 110 V HN 0.728 nan 8.190 nan 0.000 0.461 111 A N -1.001 121.963 122.820 0.240 0.000 1.972 111 A HA -0.267 4.055 4.320 0.004 0.000 0.219 111 A C 1.925 179.581 177.584 0.120 0.000 1.169 111 A CA 1.753 53.880 52.037 0.151 0.000 0.635 111 A CB -0.796 18.327 19.000 0.206 0.000 0.810 111 A HN 0.749 nan 8.150 nan 0.000 0.446 112 W N 0.776 122.127 121.300 0.086 0.000 2.379 112 W HA -0.150 4.513 4.660 0.004 0.000 0.307 112 W C 2.338 178.853 176.519 -0.007 0.000 1.200 112 W CA 1.878 59.239 57.345 0.026 0.000 1.297 112 W CB -0.127 29.358 29.460 0.042 0.000 1.140 112 W HN 0.247 nan 8.180 nan 0.000 0.507 113 R N -0.051 120.541 120.500 0.153 0.000 2.081 113 R HA -0.180 4.163 4.340 0.004 0.000 0.235 113 R C 1.862 178.044 176.300 -0.198 0.000 1.131 113 R CA 1.752 57.828 56.100 -0.041 0.000 0.960 113 R CB -0.820 29.546 30.300 0.111 0.000 0.856 113 R HN 0.221 nan 8.270 nan 0.000 0.436 114 N N 0.527 119.140 118.700 -0.146 0.000 2.142 114 N HA -0.106 4.637 4.740 0.004 0.000 0.186 114 N C 1.171 176.486 175.510 -0.325 0.000 1.023 114 N CA 1.279 54.209 53.050 -0.199 0.000 0.852 114 N CB 0.007 38.397 38.487 -0.162 0.000 0.998 114 N HN 0.232 nan 8.380 nan 0.000 0.424 115 R N -1.461 118.790 120.500 -0.414 0.000 2.509 115 R HA 0.355 4.697 4.340 0.004 0.000 0.297 115 R C 0.459 176.511 176.300 -0.414 0.000 0.951 115 R CA -0.065 55.704 56.100 -0.552 0.000 1.103 115 R CB 0.548 30.189 30.300 -1.098 0.000 1.283 115 R HN 0.170 nan 8.270 nan 0.000 0.534 116 c N -0.816 117.455 118.600 -0.548 0.000 3.264 116 c HA 0.119 4.691 4.570 0.004 0.000 0.555 116 c C 0.855 174.442 174.090 -0.838 0.000 1.349 116 c CA -0.363 55.596 56.329 -0.617 0.000 2.522 116 c CB 0.141 42.178 42.510 -0.787 0.000 3.588 116 c HN 0.397 nan 8.230 nan 0.000 0.547 117 Q N 2.246 121.295 119.800 -1.251 0.000 2.274 117 Q HA 0.055 4.398 4.340 0.004 0.000 0.280 117 Q C -0.135 175.608 176.000 -0.429 0.000 1.047 117 Q CA 0.882 56.067 55.803 -1.031 0.000 0.907 117 Q CB -0.115 28.096 28.738 -0.879 0.000 1.171 117 Q HN 0.651 nan 8.270 nan 0.000 0.381 118 N N 1.975 120.531 118.700 -0.241 0.000 2.721 118 N HA -0.221 4.522 4.740 0.004 0.000 0.249 118 N C -1.150 174.294 175.510 -0.111 0.000 1.072 118 N CA 0.519 53.497 53.050 -0.119 0.000 0.710 118 N CB -0.310 38.121 38.487 -0.092 0.000 0.993 118 N HN 0.526 nan 8.380 nan 0.000 0.547 119 R N 0.351 120.779 120.500 -0.118 0.000 2.873 119 R HA 0.281 4.623 4.340 0.004 0.000 0.264 119 R C -0.559 175.740 176.300 -0.001 0.000 1.026 119 R CA -0.747 55.314 56.100 -0.065 0.000 1.002 119 R CB 0.792 31.045 30.300 -0.078 0.000 1.174 119 R HN 0.036 nan 8.270 nan 0.000 0.488 120 D N 2.305 122.720 120.400 0.025 0.000 2.422 120 D HA 0.059 4.701 4.640 0.004 0.000 0.227 120 D C 0.847 177.205 176.300 0.096 0.000 1.190 120 D CA -0.130 53.897 54.000 0.046 0.000 0.905 120 D CB 0.781 41.596 40.800 0.025 0.000 1.034 120 D HN 0.351 nan 8.370 nan 0.000 0.507 121 V N 1.947 121.951 119.914 0.150 0.000 3.596 121 V HA 0.182 4.305 4.120 0.004 0.000 0.289 121 V C 1.959 178.213 176.094 0.267 0.000 1.336 121 V CA -0.074 62.412 62.300 0.309 0.000 1.137 121 V CB -0.453 31.575 31.823 0.342 0.000 0.966 121 V HN 0.271 nan 8.190 nan 0.000 0.428 122 R N 1.940 122.518 120.500 0.130 0.000 2.103 122 R HA -0.239 4.104 4.340 0.004 0.000 0.242 122 R C 2.451 178.788 176.300 0.063 0.000 1.142 122 R CA 2.283 58.440 56.100 0.095 0.000 0.960 122 R CB -0.514 29.818 30.300 0.053 0.000 0.858 122 R HN 0.874 nan 8.270 nan 0.000 0.439 123 Q N -0.198 119.585 119.800 -0.028 0.000 2.268 123 Q HA -0.248 4.094 4.340 0.004 0.000 0.210 123 Q C 1.174 177.077 176.000 -0.162 0.000 0.988 123 Q CA 1.822 57.540 55.803 -0.142 0.000 0.883 123 Q CB -0.510 28.059 28.738 -0.282 0.000 0.911 123 Q HN 0.466 nan 8.270 nan 0.000 0.430 124 Y N 1.003 121.353 120.300 0.083 0.000 2.373 124 Y HA -0.050 4.502 4.550 0.003 0.000 0.293 124 Y C 2.273 178.215 175.900 0.070 0.000 1.129 124 Y CA 1.162 59.320 58.100 0.097 0.000 1.226 124 Y CB 0.388 38.926 38.460 0.130 0.000 1.000 124 Y HN 0.241 nan 8.280 nan 0.000 0.549 125 V N -3.608 116.419 119.914 0.188 0.000 3.528 125 V HA 0.215 4.338 4.120 0.004 0.000 0.294 125 V C 0.269 176.407 176.094 0.074 0.000 1.404 125 V CA -0.364 62.009 62.300 0.122 0.000 1.065 125 V CB -0.161 31.734 31.823 0.120 0.000 0.904 125 V HN -0.058 nan 8.190 nan 0.000 0.435 126 Q N 2.049 121.883 119.800 0.056 0.000 2.274 126 Q HA 0.381 4.724 4.340 0.004 0.000 0.280 126 Q C 1.407 177.423 176.000 0.027 0.000 1.047 126 Q CA 1.291 57.114 55.803 0.033 0.000 0.907 126 Q CB 0.488 29.235 28.738 0.016 0.000 1.171 126 Q HN 1.007 nan 8.270 nan 0.000 0.381 127 G N 1.926 110.741 108.800 0.025 0.000 2.162 127 G HA2 -0.317 3.645 3.960 0.004 0.000 0.260 127 G HA3 -0.317 3.645 3.960 0.004 0.000 0.260 127 G C 0.693 175.606 174.900 0.022 0.000 0.976 127 G CA 0.231 45.343 45.100 0.020 0.000 0.655 127 G HN 0.666 nan 8.290 nan 0.000 0.533 128 c N 0.279 118.896 118.600 0.028 0.000 2.696 128 c HA 0.551 5.124 4.570 0.004 0.000 0.264 128 c C 2.309 176.413 174.090 0.024 0.000 1.288 128 c CA 0.562 56.907 56.329 0.026 0.000 1.717 128 c CB -0.827 41.701 42.510 0.031 0.000 1.893 128 c HN 2.064 nan 8.230 nan 0.000 0.577 129 G N 1.385 110.199 108.800 0.024 0.000 2.176 129 G HA2 -0.165 3.798 3.960 0.004 0.000 0.252 129 G HA3 -0.165 3.798 3.960 0.004 0.000 0.252 129 G C 0.043 174.958 174.900 0.025 0.000 1.024 129 G CA 0.625 45.739 45.100 0.022 0.000 0.755 129 G HN 0.902 nan 8.290 nan 0.000 0.507 130 V N 0.000 119.933 119.914 0.031 0.000 2.409 130 V HA 0.000 4.122 4.120 0.004 0.000 0.244 130 V CA 0.000 62.321 62.300 0.035 0.000 1.235 130 V CB 0.000 31.847 31.823 0.041 0.000 1.184 130 V HN 0.000 nan 8.190 nan 0.000 0.556