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 1qdw_1_A DATA FIRST_RESID 33 DATA SEQUENCE ERVVINISGL RFETQLKTLA QFPETLLGDP KKRMRYFDPL RNEYFFDRNR DATA SEQUENCE PSFDAILYYY QSGGRLRRPV NVPLDIFSEE IRFYELG 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 33 E HA 0.000 nan 4.350 nan 0.000 0.291 33 E C 0.000 176.626 176.600 0.044 0.000 1.382 33 E CA 0.000 56.420 56.400 0.033 0.000 0.976 33 E CB 0.000 29.715 29.700 0.025 0.000 0.812 34 R N 1.291 121.827 120.500 0.060 0.000 2.562 34 R HA 0.615 4.955 4.340 0.000 0.000 0.298 34 R C -1.273 175.095 176.300 0.114 0.000 0.961 34 R CA -0.528 55.619 56.100 0.078 0.000 0.881 34 R CB 2.604 32.950 30.300 0.076 0.000 1.159 34 R HN 0.054 nan 8.270 nan 0.000 0.450 35 V N 4.621 124.615 119.914 0.135 0.000 2.581 35 V HA 0.571 4.691 4.120 0.000 0.000 0.303 35 V C -0.950 175.288 176.094 0.241 0.000 1.041 35 V CA -0.566 61.860 62.300 0.210 0.000 0.907 35 V CB 2.055 34.000 31.823 0.203 0.000 0.994 35 V HN 0.475 nan 8.190 nan 0.000 0.442 36 V N 7.594 127.697 119.914 0.314 0.000 2.435 36 V HA 0.539 4.659 4.120 0.000 0.000 0.290 36 V C -0.157 176.179 176.094 0.404 0.000 1.030 36 V CA -0.382 62.098 62.300 0.301 0.000 0.881 36 V CB 1.564 33.529 31.823 0.236 0.000 0.983 36 V HN 0.726 nan 8.190 nan 0.000 0.445 37 I N 4.370 125.161 120.570 0.369 0.000 2.411 37 I HA 0.356 4.526 4.170 0.000 0.000 0.284 37 I C -0.338 175.974 176.117 0.324 0.000 1.012 37 I CA -0.436 61.085 61.300 0.368 0.000 1.119 37 I CB 1.611 39.758 38.000 0.244 0.000 1.261 37 I HN 0.503 nan 8.210 nan 0.000 0.448 38 N N 8.107 127.008 118.700 0.335 0.000 2.420 38 N HA 0.284 5.024 4.740 0.000 0.000 0.249 38 N C -0.857 174.783 175.510 0.217 0.000 1.033 38 N CA -0.322 52.921 53.050 0.323 0.000 0.944 38 N CB 0.892 39.633 38.487 0.423 0.000 1.113 38 N HN 0.375 nan 8.380 nan 0.000 0.502 39 I N 2.891 123.551 120.570 0.149 0.000 2.361 39 I HA 0.134 4.305 4.170 0.000 0.000 0.282 39 I C 0.395 176.556 176.117 0.073 0.000 1.075 39 I CA -0.227 61.067 61.300 -0.009 0.000 1.205 39 I CB -0.451 37.500 38.000 -0.082 0.000 1.406 39 I HN 0.531 nan 8.210 nan 0.000 0.481 40 S N 4.510 120.224 115.700 0.024 0.000 3.614 40 S HA -0.198 4.272 4.470 0.000 0.000 0.360 40 S C 1.366 176.108 174.600 0.237 0.000 1.023 40 S CA 0.964 59.271 58.200 0.179 0.000 1.114 40 S CB -1.285 61.965 63.200 0.083 0.000 0.907 40 S HN 1.242 nan 8.310 nan 0.000 0.470 41 G N -1.047 107.936 108.800 0.304 0.000 2.258 41 G HA2 -0.279 3.681 3.960 0.000 0.000 0.233 41 G HA3 -0.279 3.681 3.960 0.000 0.000 0.233 41 G C -0.088 174.889 174.900 0.129 0.000 1.006 41 G CA 0.077 45.290 45.100 0.188 0.000 0.620 41 G HN 1.097 nan 8.290 nan 0.000 0.511 42 L N 2.030 123.334 121.223 0.135 0.000 2.283 42 L HA 0.800 5.141 4.340 0.000 0.000 0.287 42 L C 0.572 177.471 176.870 0.048 0.000 1.073 42 L CA -0.958 53.917 54.840 0.057 0.000 0.822 42 L CB 0.586 42.700 42.059 0.093 0.000 1.186 42 L HN 0.203 nan 8.230 nan 0.000 0.436 43 R N 4.288 124.762 120.500 -0.044 0.000 2.267 43 R HA 0.471 4.811 4.340 0.000 0.000 0.319 43 R C -1.200 175.014 176.300 -0.145 0.000 1.067 43 R CA 0.327 56.434 56.100 0.012 0.000 0.936 43 R CB 0.361 30.682 30.300 0.034 0.000 1.006 43 R HN 0.412 nan 8.270 nan 0.000 0.452 44 F N 0.889 120.919 119.950 0.133 0.000 2.522 44 F HA 0.441 4.968 4.527 0.000 0.000 0.324 44 F C 0.345 176.240 175.800 0.158 0.000 1.077 44 F CA -0.639 57.465 58.000 0.174 0.000 0.944 44 F CB 1.961 41.141 39.000 0.299 0.000 1.175 44 F HN 0.323 nan 8.300 nan 0.000 0.468 45 E N 0.775 121.154 120.200 0.298 0.000 2.272 45 E HA 0.570 4.920 4.350 0.000 0.000 0.269 45 E C -0.909 175.800 176.600 0.181 0.000 0.877 45 E CA -0.672 55.853 56.400 0.208 0.000 0.755 45 E CB 2.710 32.493 29.700 0.138 0.000 1.192 45 E HN 0.610 nan 8.360 nan 0.000 0.422 46 T N 1.075 115.713 114.554 0.140 0.000 2.731 46 T HA 0.264 4.614 4.350 0.000 0.000 0.300 46 T C -1.542 173.196 174.700 0.063 0.000 1.283 46 T CA -0.582 61.572 62.100 0.090 0.000 1.005 46 T CB 1.451 70.353 68.868 0.056 0.000 1.420 46 T HN 0.362 nan 8.240 nan 0.000 0.503 47 Q N 1.303 121.125 119.800 0.036 0.000 2.230 47 Q HA 0.468 4.808 4.340 0.000 0.000 0.253 47 Q C 1.164 177.169 176.000 0.008 0.000 0.919 47 Q CA -0.552 55.267 55.803 0.026 0.000 0.908 47 Q CB 1.844 30.593 28.738 0.018 0.000 1.245 47 Q HN 0.540 nan 8.270 nan 0.000 0.437 48 L N 2.142 123.372 121.223 0.012 0.000 2.043 48 L HA -0.291 4.049 4.340 0.000 0.000 0.212 48 L C 2.399 179.260 176.870 -0.014 0.000 1.075 48 L CA 1.808 56.647 54.840 -0.001 0.000 0.752 48 L CB -0.388 41.676 42.059 0.008 0.000 0.891 48 L HN 0.731 nan 8.230 nan 0.000 0.432 49 K N -1.211 119.181 120.400 -0.013 0.000 2.209 49 K HA -0.150 4.170 4.320 0.000 0.000 0.204 49 K C 1.700 178.280 176.600 -0.033 0.000 1.048 49 K CA 1.780 58.051 56.287 -0.027 0.000 0.940 49 K CB -0.561 31.922 32.500 -0.028 0.000 0.729 49 K HN 0.184 nan 8.250 nan 0.000 0.451 50 T N 2.122 116.666 114.554 -0.017 0.000 2.777 50 T HA -0.007 4.343 4.350 0.000 0.000 0.266 50 T C 1.870 176.613 174.700 0.072 0.000 1.040 50 T CA 1.210 63.313 62.100 0.006 0.000 1.141 50 T CB -0.137 68.737 68.868 0.009 0.000 0.868 50 T HN 0.149 nan 8.240 nan 0.000 0.444 51 L N 0.827 122.048 121.223 -0.003 0.000 2.109 51 L HA 0.074 4.414 4.340 0.000 0.000 0.207 51 L C 3.039 179.988 176.870 0.132 0.000 1.086 51 L CA 0.899 55.734 54.840 -0.009 0.000 0.760 51 L CB -0.700 41.241 42.059 -0.197 0.000 0.910 51 L HN 0.211 nan 8.230 nan 0.000 0.437 52 A N -0.320 122.516 122.820 0.026 0.000 2.076 52 A HA -0.249 4.071 4.320 0.000 0.000 0.220 52 A C 2.205 179.751 177.584 -0.063 0.000 1.160 52 A CA 1.387 53.424 52.037 -0.001 0.000 0.653 52 A CB -0.439 18.545 19.000 -0.026 0.000 0.801 52 A HN 0.498 nan 8.150 nan 0.000 0.455 53 Q N -1.481 118.226 119.800 -0.155 0.000 2.112 53 Q HA -0.143 4.197 4.340 0.000 0.000 0.206 53 Q C -0.341 175.251 176.000 -0.680 0.000 0.987 53 Q CA 1.152 56.655 55.803 -0.500 0.000 0.858 53 Q CB -0.143 28.119 28.738 -0.792 0.000 0.905 53 Q HN 0.761 nan 8.270 nan 0.000 0.420 54 F N 0.510 120.484 119.950 0.040 0.000 2.371 54 F HA 0.237 4.764 4.527 0.000 0.000 0.343 54 F C -1.639 174.210 175.800 0.082 0.000 1.150 54 F CA -2.131 55.882 58.000 0.022 0.000 1.220 54 F CB 1.229 40.195 39.000 -0.056 0.000 1.475 54 F HN -0.014 nan 8.300 nan 0.000 0.521 55 P HA -0.182 nan 4.420 nan 0.000 0.225 55 P C 0.689 178.055 177.300 0.110 0.000 1.148 55 P CA 1.369 64.533 63.100 0.107 0.000 0.779 55 P CB 0.428 32.158 31.700 0.051 0.000 0.780 56 E N 0.144 120.420 120.200 0.126 0.000 2.502 56 E HA 0.017 4.367 4.350 0.000 0.000 0.194 56 E C 1.200 177.848 176.600 0.081 0.000 1.062 56 E CA 0.470 56.923 56.400 0.087 0.000 0.867 56 E CB -0.656 29.088 29.700 0.073 0.000 0.888 56 E HN 0.420 nan 8.360 nan 0.000 0.510 57 T N -1.470 113.163 114.554 0.131 0.000 2.881 57 T HA 0.235 4.585 4.350 0.000 0.000 0.278 57 T C 1.256 176.019 174.700 0.105 0.000 0.982 57 T CA -0.791 61.377 62.100 0.114 0.000 0.989 57 T CB 1.407 70.400 68.868 0.208 0.000 1.058 57 T HN -0.071 nan 8.240 nan 0.000 0.529 58 L N 1.059 122.318 121.223 0.059 0.000 1.970 58 L HA 0.024 4.364 4.340 0.000 0.000 0.212 58 L C 2.236 179.159 176.870 0.089 0.000 1.071 58 L CA 1.692 56.554 54.840 0.038 0.000 0.751 58 L CB -1.407 40.596 42.059 -0.092 0.000 0.889 58 L HN 0.813 nan 8.230 nan 0.000 0.432 59 L N -0.536 120.746 121.223 0.098 0.000 2.201 59 L HA -0.062 4.278 4.340 0.000 0.000 0.212 59 L C 2.359 179.231 176.870 0.002 0.000 1.105 59 L CA 0.979 55.815 54.840 -0.007 0.000 0.775 59 L CB -1.091 40.874 42.059 -0.156 0.000 0.913 59 L HN 0.519 nan 8.230 nan 0.000 0.440 60 G N -1.742 107.148 108.800 0.149 0.000 2.712 60 G HA2 -0.138 3.822 3.960 0.000 0.000 0.212 60 G HA3 -0.138 3.822 3.960 0.000 0.000 0.212 60 G C 0.364 175.319 174.900 0.093 0.000 1.142 60 G CA -0.082 45.113 45.100 0.159 0.000 0.789 60 G HN 0.176 nan 8.290 nan 0.000 0.535 61 D N 0.703 121.154 120.400 0.084 0.000 2.412 61 D HA 0.202 4.842 4.640 0.000 0.000 0.224 61 D C -1.312 175.029 176.300 0.067 0.000 1.093 61 D CA -2.111 51.931 54.000 0.069 0.000 0.850 61 D CB 2.193 43.035 40.800 0.070 0.000 1.046 61 D HN 0.028 nan 8.370 nan 0.000 0.507 62 P HA -0.168 nan 4.420 nan 0.000 0.226 62 P C 0.947 178.297 177.300 0.083 0.000 1.146 62 P CA 0.792 63.930 63.100 0.063 0.000 0.773 62 P CB 0.590 32.313 31.700 0.038 0.000 0.772 63 K N 0.711 121.157 120.400 0.076 0.000 2.211 63 K HA 0.031 4.351 4.320 0.000 0.000 0.201 63 K C 2.058 178.719 176.600 0.101 0.000 1.052 63 K CA 1.107 57.439 56.287 0.075 0.000 0.973 63 K CB -0.133 32.399 32.500 0.054 0.000 0.766 63 K HN -0.076 nan 8.250 nan 0.000 0.466 64 K N 0.310 120.779 120.400 0.115 0.000 2.076 64 K HA -0.035 4.285 4.320 0.000 0.000 0.204 64 K C 2.077 178.840 176.600 0.271 0.000 1.051 64 K CA 1.354 57.732 56.287 0.152 0.000 0.949 64 K CB -0.065 32.503 32.500 0.113 0.000 0.726 64 K HN 0.193 nan 8.250 nan 0.000 0.443 65 R N 0.982 121.642 120.500 0.267 0.000 2.189 65 R HA 0.035 4.375 4.340 0.000 0.000 0.218 65 R C 2.109 178.749 176.300 0.568 0.000 1.074 65 R CA 0.926 57.270 56.100 0.406 0.000 0.991 65 R CB -0.406 29.957 30.300 0.105 0.000 0.883 65 R HN 0.100 nan 8.270 nan 0.000 0.457 66 M N 1.282 121.109 119.600 0.379 0.000 2.202 66 M HA -0.122 4.358 4.480 0.000 0.000 0.262 66 M C 1.906 178.352 176.300 0.243 0.000 1.063 66 M CA 1.706 57.194 55.300 0.314 0.000 1.097 66 M CB 0.027 32.726 32.600 0.165 0.000 1.382 66 M HN 0.157 nan 8.290 nan 0.000 0.413 67 R N -1.085 119.498 120.500 0.139 0.000 2.193 67 R HA -0.162 4.178 4.340 0.000 0.000 0.229 67 R C 0.922 177.066 176.300 -0.260 0.000 1.110 67 R CA 1.332 57.362 56.100 -0.115 0.000 0.988 67 R CB -0.184 29.939 30.300 -0.296 0.000 0.871 67 R HN 0.507 nan 8.270 nan 0.000 0.458 68 Y N -1.827 118.552 120.300 0.132 0.000 2.458 68 Y HA 0.140 4.690 4.550 0.000 0.000 0.256 68 Y C 0.246 176.190 175.900 0.072 0.000 1.159 68 Y CA -0.918 57.178 58.100 -0.008 0.000 1.261 68 Y CB 0.192 38.407 38.460 -0.408 0.000 1.119 68 Y HN -0.108 nan 8.280 nan 0.000 0.524 69 F N 2.520 122.493 119.950 0.037 0.000 2.495 69 F HA 0.169 4.696 4.527 0.000 0.000 0.365 69 F C 0.198 175.898 175.800 -0.168 0.000 1.090 69 F CA -0.970 56.854 58.000 -0.293 0.000 1.235 69 F CB 0.479 39.235 39.000 -0.407 0.000 1.119 69 F HN -0.052 nan 8.300 nan 0.000 0.562 70 D N 8.546 128.423 120.400 -0.871 0.000 2.473 70 D HA 0.287 4.928 4.640 0.000 0.000 0.226 70 D C -2.056 173.608 176.300 -1.061 0.000 1.089 70 D CA -2.363 51.234 54.000 -0.672 0.000 0.883 70 D CB 1.555 42.123 40.800 -0.386 0.000 1.029 70 D HN 0.232 nan 8.370 nan 0.000 0.517 71 P HA -0.157 nan 4.420 nan 0.000 0.216 71 P C 1.681 178.785 177.300 -0.326 0.000 1.150 71 P CA 0.258 63.037 63.100 -0.535 0.000 0.843 71 P CB 0.432 32.020 31.700 -0.185 0.000 0.787 72 L N -0.663 120.394 121.223 -0.276 0.000 2.017 72 L HA -0.110 4.230 4.340 0.000 0.000 0.208 72 L C 1.921 178.692 176.870 -0.164 0.000 1.073 72 L CA 2.137 56.870 54.840 -0.177 0.000 0.745 72 L CB -0.889 41.077 42.059 -0.155 0.000 0.894 72 L HN -0.032 nan 8.230 nan 0.000 0.432 73 R N -0.867 119.505 120.500 -0.214 0.000 2.312 73 R HA 0.036 4.376 4.340 0.000 0.000 0.205 73 R C 0.275 176.501 176.300 -0.123 0.000 0.904 73 R CA 0.242 56.256 56.100 -0.144 0.000 1.052 73 R CB 0.011 30.234 30.300 -0.129 0.000 1.014 73 R HN 0.326 nan 8.270 nan 0.000 0.503 74 N N 1.866 120.425 118.700 -0.234 0.000 2.756 74 N HA -0.202 4.538 4.740 0.000 0.000 0.248 74 N C -1.444 174.120 175.510 0.091 0.000 1.062 74 N CA 1.255 54.270 53.050 -0.057 0.000 0.696 74 N CB -0.700 37.851 38.487 0.106 0.000 0.946 74 N HN 0.657 nan 8.380 nan 0.000 0.548 75 E N -1.291 118.839 120.200 -0.117 0.000 2.412 75 E HA 0.392 4.742 4.350 0.000 0.000 0.279 75 E C -1.236 175.381 176.600 0.028 0.000 0.984 75 E CA -0.973 55.499 56.400 0.120 0.000 0.788 75 E CB 0.728 30.511 29.700 0.139 0.000 1.277 75 E HN 0.098 nan 8.360 nan 0.000 0.455 76 Y N 0.671 121.171 120.300 0.335 0.000 2.310 76 Y HA 0.523 5.073 4.550 0.000 0.000 0.326 76 Y C -0.589 175.430 175.900 0.200 0.000 1.151 76 Y CA -0.670 57.599 58.100 0.282 0.000 1.195 76 Y CB 1.171 39.843 38.460 0.353 0.000 1.210 76 Y HN 0.491 nan 8.280 nan 0.000 0.483 77 F N 3.755 123.690 119.950 -0.024 0.000 2.529 77 F HA 0.681 5.209 4.527 0.000 0.000 0.320 77 F C -2.043 173.587 175.800 -0.284 0.000 1.118 77 F CA -1.790 56.181 58.000 -0.049 0.000 0.915 77 F CB 0.786 39.769 39.000 -0.029 0.000 1.161 77 F HN 0.273 nan 8.300 nan 0.000 0.445 78 F N 4.268 123.701 119.950 -0.861 0.000 2.539 78 F HA 0.248 4.776 4.527 0.000 0.000 0.318 78 F C -0.067 175.125 175.800 -1.012 0.000 1.135 78 F CA -0.996 56.584 58.000 -0.699 0.000 0.915 78 F CB 1.407 40.165 39.000 -0.402 0.000 1.176 78 F HN 0.334 nan 8.300 nan 0.000 0.440 79 D N 4.235 124.292 120.400 -0.573 0.000 2.845 79 D HA 0.210 4.850 4.640 0.000 0.000 0.235 79 D C 0.032 176.224 176.300 -0.181 0.000 1.158 79 D CA 0.285 54.101 54.000 -0.308 0.000 0.990 79 D CB -0.057 40.730 40.800 -0.021 0.000 1.094 79 D HN 0.536 nan 8.370 nan 0.000 0.486 80 R N 0.241 120.630 120.500 -0.186 0.000 2.922 80 R HA 0.324 4.664 4.340 0.000 0.000 0.256 80 R C 0.284 176.550 176.300 -0.057 0.000 1.138 80 R CA -1.035 54.972 56.100 -0.155 0.000 0.995 80 R CB 0.612 30.750 30.300 -0.271 0.000 1.226 80 R HN 0.075 nan 8.270 nan 0.000 0.481 81 N N 1.426 120.110 118.700 -0.027 0.000 2.301 81 N HA -0.101 4.639 4.740 0.000 0.000 0.267 81 N C 0.340 175.910 175.510 0.100 0.000 1.304 81 N CA 0.491 53.568 53.050 0.045 0.000 0.851 81 N CB 0.662 39.188 38.487 0.065 0.000 1.070 81 N HN 0.421 nan 8.380 nan 0.000 0.483 82 R N 4.024 124.594 120.500 0.118 0.000 2.057 82 R HA -0.021 4.319 4.340 0.000 0.000 0.229 82 R C -0.564 175.879 176.300 0.239 0.000 1.136 82 R CA 1.146 57.357 56.100 0.185 0.000 0.952 82 R CB -0.874 29.524 30.300 0.163 0.000 0.848 82 R HN 0.598 nan 8.270 nan 0.000 0.430 83 P HA -0.076 nan 4.420 nan 0.000 0.218 83 P C 0.753 178.161 177.300 0.181 0.000 1.148 83 P CA 1.413 64.611 63.100 0.163 0.000 0.822 83 P CB 0.082 31.843 31.700 0.102 0.000 0.784 84 S N -0.827 115.009 115.700 0.226 0.000 2.402 84 S HA -0.102 4.368 4.470 0.000 0.000 0.229 84 S C 1.561 176.330 174.600 0.281 0.000 1.021 84 S CA 0.606 59.005 58.200 0.332 0.000 0.974 84 S CB -1.053 62.390 63.200 0.405 0.000 0.800 84 S HN 0.058 nan 8.310 nan 0.000 0.484 85 F N 2.734 122.690 119.950 0.009 0.000 2.269 85 F HA -0.106 4.421 4.527 0.000 0.000 0.301 85 F C 1.867 177.521 175.800 -0.243 0.000 1.082 85 F CA 0.821 58.663 58.000 -0.265 0.000 1.360 85 F CB -0.297 38.341 39.000 -0.604 0.000 1.041 85 F HN 0.135 nan 8.300 nan 0.000 0.512 86 D N -0.002 120.409 120.400 0.019 0.000 2.123 86 D HA -0.187 4.454 4.640 0.000 0.000 0.196 86 D C 2.342 178.629 176.300 -0.023 0.000 0.992 86 D CA 1.481 55.519 54.000 0.064 0.000 0.833 86 D CB -0.339 40.549 40.800 0.146 0.000 0.954 86 D HN 0.363 nan 8.370 nan 0.000 0.455 87 A N 0.913 123.741 122.820 0.012 0.000 1.929 87 A HA -0.101 4.219 4.320 0.000 0.000 0.216 87 A C 2.183 179.824 177.584 0.095 0.000 1.176 87 A CA 0.566 52.669 52.037 0.109 0.000 0.628 87 A CB -0.297 18.772 19.000 0.115 0.000 0.816 87 A HN 0.095 nan 8.150 nan 0.000 0.444 88 I N -0.386 120.101 120.570 -0.139 0.000 2.179 88 I HA -0.201 3.969 4.170 0.000 0.000 0.242 88 I C 2.430 178.341 176.117 -0.344 0.000 1.088 88 I CA 1.280 62.358 61.300 -0.369 0.000 1.357 88 I CB -1.294 36.187 38.000 -0.865 0.000 1.051 88 I HN 0.369 nan 8.210 nan 0.000 0.409 89 L N 0.129 120.927 121.223 -0.708 0.000 2.056 89 L HA -0.236 4.104 4.340 0.000 0.000 0.207 89 L C 2.541 179.420 176.870 0.015 0.000 1.078 89 L CA 1.700 56.291 54.840 -0.415 0.000 0.749 89 L CB -1.176 40.577 42.059 -0.511 0.000 0.901 89 L HN 0.202 nan 8.230 nan 0.000 0.433 90 Y N -1.175 119.087 120.300 -0.062 0.000 2.274 90 Y HA -0.330 4.220 4.550 0.000 0.000 0.290 90 Y C 2.499 178.430 175.900 0.052 0.000 1.145 90 Y CA 1.864 59.973 58.100 0.015 0.000 1.203 90 Y CB -0.674 37.791 38.460 0.009 0.000 0.984 90 Y HN 0.429 nan 8.280 nan 0.000 0.533 91 Y N -0.383 119.876 120.300 -0.069 0.000 2.114 91 Y HA -0.381 4.169 4.550 0.000 0.000 0.282 91 Y C 1.797 177.553 175.900 -0.241 0.000 1.165 91 Y CA 2.199 60.167 58.100 -0.221 0.000 1.148 91 Y CB -1.071 37.204 38.460 -0.309 0.000 0.972 91 Y HN 0.205 nan 8.280 nan 0.000 0.504 92 Y N 0.188 120.369 120.300 -0.199 0.000 2.184 92 Y HA -0.191 4.359 4.550 0.000 0.000 0.290 92 Y C 2.625 178.429 175.900 -0.161 0.000 1.129 92 Y CA 1.805 59.848 58.100 -0.095 0.000 1.144 92 Y CB -0.836 37.624 38.460 0.000 0.000 0.995 92 Y HN 0.165 nan 8.280 nan 0.000 0.513 93 Q N -0.334 119.439 119.800 -0.045 0.000 2.170 93 Q HA -0.146 4.194 4.340 0.000 0.000 0.203 93 Q C 2.185 178.019 176.000 -0.276 0.000 0.976 93 Q CA 1.746 57.473 55.803 -0.127 0.000 0.858 93 Q CB -0.286 28.407 28.738 -0.074 0.000 0.907 93 Q HN 0.510 nan 8.270 nan 0.000 0.433 94 S N -1.153 114.230 115.700 -0.529 0.000 2.558 94 S HA 0.184 4.654 4.470 0.000 0.000 0.217 94 S C 1.380 175.812 174.600 -0.279 0.000 0.975 94 S CA 0.270 58.162 58.200 -0.513 0.000 0.912 94 S CB 0.433 63.130 63.200 -0.840 0.000 0.776 94 S HN 0.492 nan 8.310 nan 0.000 0.526 95 G N 0.263 108.927 108.800 -0.226 0.000 2.149 95 G HA2 0.166 4.126 3.960 0.000 0.000 0.235 95 G HA3 0.166 4.126 3.960 0.000 0.000 0.235 95 G C 0.839 175.705 174.900 -0.057 0.000 1.018 95 G CA 0.118 45.156 45.100 -0.103 0.000 0.728 95 G HN 1.832 nan 8.290 nan 0.000 0.508 96 G N -1.592 106.966 108.800 -0.403 0.000 2.227 96 G HA2 -0.095 3.865 3.960 0.000 0.000 0.168 96 G HA3 -0.095 3.865 3.960 0.000 0.000 0.168 96 G C 0.203 174.968 174.900 -0.225 0.000 1.006 96 G CA 0.225 44.975 45.100 -0.583 0.000 0.684 96 G HN 0.899 nan 8.290 nan 0.000 0.489 97 R N 0.743 121.141 120.500 -0.171 0.000 2.242 97 R HA 0.450 4.790 4.340 0.000 0.000 0.334 97 R C -0.322 176.107 176.300 0.215 0.000 1.071 97 R CA -0.381 55.743 56.100 0.040 0.000 0.922 97 R CB 1.069 31.404 30.300 0.059 0.000 1.023 97 R HN 0.135 nan 8.270 nan 0.000 0.458 98 L N 5.193 126.557 121.223 0.234 0.000 2.283 98 L HA 0.383 4.723 4.340 0.000 0.000 0.281 98 L C -0.809 176.165 176.870 0.173 0.000 1.033 98 L CA -0.297 54.675 54.840 0.220 0.000 0.848 98 L CB 0.619 42.712 42.059 0.058 0.000 1.226 98 L HN 0.585 nan 8.230 nan 0.000 0.429 99 R N 4.352 124.953 120.500 0.168 0.000 2.562 99 R HA 0.420 4.760 4.340 0.000 0.000 0.298 99 R C -0.473 175.729 176.300 -0.163 0.000 0.961 99 R CA -0.735 55.383 56.100 0.031 0.000 0.881 99 R CB 2.129 32.431 30.300 0.004 0.000 1.159 99 R HN 0.600 nan 8.270 nan 0.000 0.450 100 R N 3.304 123.622 120.500 -0.305 0.000 2.234 100 R HA 0.268 4.608 4.340 0.000 0.000 0.324 100 R C -2.067 173.903 176.300 -0.551 0.000 1.054 100 R CA -1.452 54.165 56.100 -0.805 0.000 0.912 100 R CB 0.511 30.523 30.300 -0.480 0.000 1.030 100 R HN 0.232 nan 8.270 nan 0.000 0.455 101 P HA -0.103 nan 4.420 nan 0.000 0.262 101 P C 0.763 177.928 177.300 -0.225 0.000 1.199 101 P CA 0.020 62.931 63.100 -0.315 0.000 0.763 101 P CB 1.014 32.564 31.700 -0.250 0.000 0.790 102 V N 3.769 123.591 119.914 -0.153 0.000 2.636 102 V HA -0.253 3.867 4.120 0.000 0.000 0.258 102 V C 1.478 177.526 176.094 -0.077 0.000 1.092 102 V CA 2.460 64.698 62.300 -0.103 0.000 1.110 102 V CB -0.747 31.031 31.823 -0.075 0.000 0.685 102 V HN 0.650 nan 8.190 nan 0.000 0.481 103 N N -0.474 118.181 118.700 -0.073 0.000 2.270 103 N HA 0.047 4.787 4.740 0.000 0.000 0.198 103 N C -0.057 175.434 175.510 -0.031 0.000 1.117 103 N CA 0.231 53.256 53.050 -0.041 0.000 0.845 103 N CB 0.605 39.077 38.487 -0.026 0.000 0.980 103 N HN 0.414 nan 8.380 nan 0.000 0.486 104 V N 1.814 121.694 119.914 -0.057 0.000 2.407 104 V HA 0.371 4.491 4.120 0.000 0.000 0.291 104 V C -2.367 173.723 176.094 -0.008 0.000 1.018 104 V CA -1.851 60.439 62.300 -0.017 0.000 0.842 104 V CB 1.888 33.710 31.823 -0.002 0.000 0.996 104 V HN -0.082 nan 8.190 nan 0.000 0.426 105 P HA -0.043 nan 4.420 nan 0.000 0.264 105 P C 0.800 178.144 177.300 0.074 0.000 1.179 105 P CA 0.067 63.189 63.100 0.036 0.000 0.763 105 P CB 0.637 32.360 31.700 0.038 0.000 0.806 106 L N 4.344 125.603 121.223 0.060 0.000 2.013 106 L HA -0.235 4.105 4.340 0.000 0.000 0.212 106 L C 1.771 178.705 176.870 0.107 0.000 1.073 106 L CA 2.319 57.214 54.840 0.092 0.000 0.753 106 L CB -1.175 40.916 42.059 0.054 0.000 0.890 106 L HN 0.448 nan 8.230 nan 0.000 0.432 107 D N -0.784 119.657 120.400 0.067 0.000 2.144 107 D HA -0.253 4.387 4.640 0.000 0.000 0.199 107 D C 2.223 178.557 176.300 0.058 0.000 0.984 107 D CA 1.943 55.973 54.000 0.050 0.000 0.834 107 D CB -0.767 40.052 40.800 0.031 0.000 0.955 107 D HN 0.517 nan 8.370 nan 0.000 0.465 108 I N -0.605 120.012 120.570 0.078 0.000 2.179 108 I HA -0.215 3.955 4.170 0.000 0.000 0.242 108 I C 2.345 178.535 176.117 0.121 0.000 1.088 108 I CA 0.941 62.291 61.300 0.083 0.000 1.357 108 I CB -0.284 37.772 38.000 0.092 0.000 1.051 108 I HN -0.125 nan 8.210 nan 0.000 0.409 109 F N 1.472 121.427 119.950 0.008 0.000 2.171 109 F HA -0.210 4.317 4.527 0.000 0.000 0.300 109 F C 2.695 178.500 175.800 0.007 0.000 1.090 109 F CA 1.494 59.502 58.000 0.013 0.000 1.293 109 F CB -0.339 38.663 39.000 0.003 0.000 1.013 109 F HN -0.061 nan 8.300 nan 0.000 0.486 110 S N -0.346 115.358 115.700 0.008 0.000 2.382 110 S HA -0.230 4.240 4.470 0.000 0.000 0.228 110 S C 1.938 176.468 174.600 -0.116 0.000 1.027 110 S CA 1.407 59.558 58.200 -0.082 0.000 0.991 110 S CB -0.381 62.815 63.200 -0.008 0.000 0.823 110 S HN 0.501 nan 8.310 nan 0.000 0.469 111 E N 0.725 120.885 120.200 -0.066 0.000 2.051 111 E HA -0.150 4.200 4.350 0.000 0.000 0.192 111 E C 2.005 178.556 176.600 -0.082 0.000 0.991 111 E CA 0.934 57.300 56.400 -0.056 0.000 0.799 111 E CB 0.078 29.759 29.700 -0.032 0.000 0.748 111 E HN 0.283 nan 8.360 nan 0.000 0.449 112 E N 0.422 120.554 120.200 -0.114 0.000 2.110 112 E HA -0.179 4.172 4.350 0.000 0.000 0.193 112 E C 2.182 178.728 176.600 -0.089 0.000 0.988 112 E CA 0.731 57.079 56.400 -0.087 0.000 0.804 112 E CB -0.221 29.467 29.700 -0.020 0.000 0.745 112 E HN 0.424 nan 8.360 nan 0.000 0.458 113 I N 0.884 121.269 120.570 -0.308 0.000 2.163 113 I HA -0.313 3.857 4.170 0.000 0.000 0.243 113 I C 2.539 178.551 176.117 -0.175 0.000 1.085 113 I CA 1.305 62.413 61.300 -0.320 0.000 1.347 113 I CB -0.191 37.562 38.000 -0.411 0.000 1.044 113 I HN 0.042 nan 8.210 nan 0.000 0.408 114 R N -0.093 120.327 120.500 -0.134 0.000 2.081 114 R HA -0.193 4.147 4.340 0.000 0.000 0.235 114 R C 2.357 178.598 176.300 -0.097 0.000 1.131 114 R CA 1.690 57.731 56.100 -0.098 0.000 0.960 114 R CB -0.642 29.621 30.300 -0.061 0.000 0.856 114 R HN 0.261 nan 8.270 nan 0.000 0.436 115 F N 0.666 120.473 119.950 -0.238 0.000 2.095 115 F HA -0.218 4.309 4.527 0.000 0.000 0.298 115 F C 1.500 177.078 175.800 -0.370 0.000 1.104 115 F CA 1.429 59.230 58.000 -0.332 0.000 1.232 115 F CB -0.273 38.415 39.000 -0.520 0.000 0.987 115 F HN -0.044 nan 8.300 nan 0.000 0.475 116 Y N 0.604 120.780 120.300 -0.207 0.000 2.583 116 Y HA 0.052 4.603 4.550 0.000 0.000 0.293 116 Y C 0.513 176.265 175.900 -0.247 0.000 1.157 116 Y CA 0.577 58.507 58.100 -0.285 0.000 1.315 116 Y CB -0.537 37.844 38.460 -0.132 0.000 1.021 116 Y HN 0.127 nan 8.280 nan 0.000 0.536 117 E N -0.068 120.047 120.200 -0.140 0.000 2.246 117 E HA -0.248 4.102 4.350 0.000 0.000 0.211 117 E C 0.358 176.873 176.600 -0.141 0.000 1.278 117 E CA 0.166 56.488 56.400 -0.130 0.000 0.694 117 E CB -1.622 28.012 29.700 -0.111 0.000 1.166 117 E HN 0.561 nan 8.360 nan 0.000 0.370 118 L N -0.658 120.424 121.223 -0.236 0.000 2.416 118 L HA 0.125 4.466 4.340 0.000 0.000 0.216 118 L C 1.829 178.482 176.870 -0.360 0.000 1.098 118 L CA 0.457 55.041 54.840 -0.428 0.000 0.840 118 L CB -0.249 41.349 42.059 -0.769 0.000 0.981 118 L HN 0.352 nan 8.230 nan 0.000 0.462 119 G N 0.000 108.652 108.800 -0.246 0.000 5.446 119 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 119 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 119 G CA 0.000 44.995 45.100 -0.175 0.000 0.502 119 G HN 0.000 nan 8.290 nan 0.000 0.925