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 2gsg_1_A DATA FIRST_RESID 1 DATA SEQUENCE QLVLTQSSSA SFSLGASAKL TcTLSSQHXX STYTIEWYQQ QPLKPPKYVM DATA SEQUENCE ELKKDGSHST GDGIPDRFSG SSSGADRYLS ISNIQPEDEA IYIcGVGDTI DATA SEQUENCE KEQFVYVFGG GTKVTV 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.991 176.000 -0.015 0.000 1.003 1 Q CA 0.000 55.833 55.803 0.049 0.000 1.022 1 Q CB 0.000 28.785 28.738 0.079 0.000 1.108 2 L N 3.048 124.139 121.223 -0.221 0.000 2.515 2 L HA 0.396 4.736 4.340 -0.000 0.000 0.281 2 L C -0.237 176.463 176.870 -0.284 0.000 1.131 2 L CA -0.278 54.249 54.840 -0.522 0.000 0.905 2 L CB 0.499 42.196 42.059 -0.603 0.000 1.246 2 L HN 0.194 nan 8.230 nan 0.000 0.463 3 V N 3.470 123.249 119.914 -0.225 0.000 3.078 3 V HA 0.605 4.725 4.120 -0.000 0.000 0.311 3 V C -0.957 175.050 176.094 -0.145 0.000 1.138 3 V CA -0.931 61.283 62.300 -0.143 0.000 1.007 3 V CB 2.417 34.195 31.823 -0.076 0.000 1.045 3 V HN 0.511 nan 8.190 nan 0.000 0.432 4 L N 2.422 123.577 121.223 -0.113 0.000 2.372 4 L HA 0.603 4.943 4.340 -0.000 0.000 0.274 4 L C -0.247 176.591 176.870 -0.052 0.000 0.988 4 L CA -0.322 54.452 54.840 -0.110 0.000 0.833 4 L CB 2.149 44.120 42.059 -0.148 0.000 1.236 4 L HN 0.789 nan 8.230 nan 0.000 0.410 5 T N 2.353 116.884 114.554 -0.038 0.000 2.767 5 T HA 0.394 4.744 4.350 -0.000 0.000 0.284 5 T C -0.218 174.498 174.700 0.027 0.000 0.973 5 T CA -0.510 61.592 62.100 0.002 0.000 0.996 5 T CB 1.466 70.338 68.868 0.006 0.000 0.927 5 T HN 0.464 nan 8.240 nan 0.000 0.456 6 Q N 1.525 121.363 119.800 0.065 0.000 2.257 6 Q HA 0.519 4.859 4.340 -0.000 0.000 0.262 6 Q C 0.299 176.379 176.000 0.133 0.000 0.997 6 Q CA -0.886 54.990 55.803 0.121 0.000 0.873 6 Q CB 1.598 30.436 28.738 0.166 0.000 1.312 6 Q HN 0.836 nan 8.270 nan 0.000 0.450 7 S N 0.584 116.386 115.700 0.170 0.000 2.580 7 S HA 0.151 4.620 4.470 -0.000 0.000 0.266 7 S C 0.192 174.878 174.600 0.142 0.000 1.354 7 S CA -0.698 57.593 58.200 0.152 0.000 1.008 7 S CB 0.706 64.012 63.200 0.177 0.000 0.898 7 S HN 0.475 nan 8.310 nan 0.000 0.555 8 S N 1.542 117.311 115.700 0.115 0.000 2.576 8 S HA 0.264 4.734 4.470 -0.000 0.000 0.276 8 S C 0.424 175.095 174.600 0.119 0.000 1.339 8 S CA -0.629 57.631 58.200 0.100 0.000 1.039 8 S CB 0.445 63.685 63.200 0.067 0.000 0.902 8 S HN 0.731 nan 8.310 nan 0.000 0.516 9 S N 1.855 117.621 115.700 0.111 0.000 2.560 9 S HA 0.483 4.953 4.470 -0.000 0.000 0.284 9 S C 0.228 174.880 174.600 0.087 0.000 1.327 9 S CA -0.341 57.935 58.200 0.127 0.000 1.055 9 S CB 0.404 63.668 63.200 0.106 0.000 0.868 9 S HN 0.876 nan 8.310 nan 0.000 0.506 10 A N 2.550 125.439 122.820 0.115 0.000 2.594 10 A HA 0.774 5.094 4.320 -0.000 0.000 0.291 10 A C -0.652 176.862 177.584 -0.117 0.000 1.105 10 A CA -0.765 51.228 52.037 -0.072 0.000 0.694 10 A CB 1.403 20.270 19.000 -0.221 0.000 1.291 10 A HN 0.616 nan 8.150 nan 0.000 0.410 11 S N -0.340 115.132 115.700 -0.379 0.000 2.537 11 S HA 0.874 5.344 4.470 -0.000 0.000 0.301 11 S C -1.321 172.912 174.600 -0.612 0.000 1.092 11 S CA -0.130 57.927 58.200 -0.239 0.000 1.048 11 S CB 0.591 63.722 63.200 -0.114 0.000 1.053 11 S HN 0.437 nan 8.310 nan 0.000 0.501 12 F N 0.389 120.338 119.950 -0.002 0.000 2.578 12 F HA 0.441 4.968 4.527 -0.000 0.000 0.311 12 F C 0.313 176.104 175.800 -0.015 0.000 1.094 12 F CA -0.832 57.158 58.000 -0.018 0.000 0.923 12 F CB 1.639 40.617 39.000 -0.036 0.000 1.230 12 F HN 0.336 nan 8.300 nan 0.000 0.450 13 S N 2.796 118.575 115.700 0.132 0.000 2.513 13 S HA 0.370 4.840 4.470 -0.000 0.000 0.276 13 S C -0.134 174.506 174.600 0.068 0.000 1.254 13 S CA -0.664 57.579 58.200 0.073 0.000 1.053 13 S CB 0.788 64.008 63.200 0.033 0.000 0.958 13 S HN 0.639 nan 8.310 nan 0.000 0.491 14 L N 3.090 124.342 121.223 0.048 0.000 2.742 14 L HA -0.030 4.310 4.340 -0.000 0.000 0.297 14 L C 1.401 178.276 176.870 0.009 0.000 1.238 14 L CA 1.468 56.323 54.840 0.025 0.000 0.895 14 L CB -0.193 41.878 42.059 0.019 0.000 1.166 14 L HN 1.082 nan 8.230 nan 0.000 0.494 15 G N 2.040 110.833 108.800 -0.011 0.000 2.253 15 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.251 15 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.251 15 G C 0.567 175.449 174.900 -0.031 0.000 0.998 15 G CA 0.385 45.469 45.100 -0.025 0.000 0.621 15 G HN 1.179 nan 8.290 nan 0.000 0.524 16 A N -0.145 122.671 122.820 -0.007 0.000 2.227 16 A HA 0.712 5.032 4.320 -0.000 0.000 0.279 16 A C 0.861 178.414 177.584 -0.052 0.000 1.367 16 A CA 1.398 53.440 52.037 0.008 0.000 0.824 16 A CB 0.074 19.132 19.000 0.096 0.000 1.214 16 A HN 1.323 nan 8.150 nan 0.000 0.514 17 S N -1.833 113.845 115.700 -0.036 0.000 2.547 17 S HA 0.677 5.147 4.470 -0.000 0.000 0.281 17 S C -0.654 173.841 174.600 -0.175 0.000 1.118 17 S CA 0.140 58.260 58.200 -0.134 0.000 0.947 17 S CB 1.756 64.896 63.200 -0.100 0.000 1.053 17 S HN 1.415 nan 8.310 nan 0.000 0.482 18 A N 2.435 125.008 122.820 -0.411 0.000 2.386 18 A HA 0.836 5.156 4.320 -0.000 0.000 0.311 18 A C -0.870 176.469 177.584 -0.408 0.000 1.068 18 A CA -0.783 50.888 52.037 -0.611 0.000 0.743 18 A CB 1.417 19.583 19.000 -1.390 0.000 1.258 18 A HN 0.678 nan 8.150 nan 0.000 0.429 19 K N 2.389 122.648 120.400 -0.236 0.000 2.507 19 K HA 0.613 4.933 4.320 -0.000 0.000 0.252 19 K C -1.873 174.680 176.600 -0.078 0.000 0.943 19 K CA -0.558 55.622 56.287 -0.178 0.000 0.808 19 K CB 0.943 33.356 32.500 -0.144 0.000 1.142 19 K HN 0.491 nan 8.250 nan 0.000 0.426 20 L N 2.584 123.740 121.223 -0.111 0.000 2.331 20 L HA 0.517 4.856 4.340 -0.000 0.000 0.275 20 L C -0.225 176.790 176.870 0.241 0.000 1.022 20 L CA -0.297 54.549 54.840 0.009 0.000 0.812 20 L CB 2.018 43.959 42.059 -0.198 0.000 1.257 20 L HN 0.657 nan 8.230 nan 0.000 0.435 21 T N 0.547 115.298 114.554 0.328 0.000 2.829 21 T HA 0.454 4.804 4.350 -0.000 0.000 0.280 21 T C -1.010 173.872 174.700 0.303 0.000 0.999 21 T CA -0.409 61.897 62.100 0.343 0.000 0.983 21 T CB 1.406 70.448 68.868 0.290 0.000 0.968 21 T HN 0.642 nan 8.240 nan 0.000 0.446 22 c N 3.723 122.431 118.600 0.181 0.000 2.383 22 c HA 0.656 5.226 4.570 -0.000 0.000 0.330 22 c C -0.086 173.950 174.090 -0.091 0.000 1.168 22 c CA -0.297 56.032 56.329 0.000 0.000 1.374 22 c CB -0.584 41.757 42.510 -0.281 0.000 2.014 22 c HN 0.939 nan 8.230 nan 0.000 0.439 23 T N 7.209 121.721 114.554 -0.069 0.000 2.749 23 T HA 0.432 4.782 4.350 -0.000 0.000 0.287 23 T C 0.034 174.676 174.700 -0.096 0.000 0.970 23 T CA -0.139 61.912 62.100 -0.082 0.000 0.980 23 T CB 0.857 69.701 68.868 -0.039 0.000 0.924 23 T HN 0.617 nan 8.240 nan 0.000 0.456 24 L N 2.745 123.903 121.223 -0.108 0.000 2.464 24 L HA 0.308 4.647 4.340 -0.000 0.000 0.264 24 L C 1.099 177.919 176.870 -0.083 0.000 1.199 24 L CA -0.521 54.246 54.840 -0.121 0.000 0.818 24 L CB 0.605 42.593 42.059 -0.118 0.000 1.102 24 L HN 0.715 nan 8.230 nan 0.000 0.473 25 S N 0.050 115.706 115.700 -0.073 0.000 2.549 25 S HA 0.027 4.497 4.470 -0.000 0.000 0.279 25 S C 1.154 175.757 174.600 0.004 0.000 1.321 25 S CA -0.120 58.078 58.200 -0.003 0.000 1.054 25 S CB 1.455 64.683 63.200 0.048 0.000 0.899 25 S HN 0.751 nan 8.310 nan 0.000 0.497 26 S N 1.750 117.432 115.700 -0.031 0.000 2.407 26 S HA -0.389 4.081 4.470 -0.000 0.000 0.244 26 S C 1.843 176.360 174.600 -0.138 0.000 1.077 26 S CA 2.255 60.416 58.200 -0.065 0.000 1.159 26 S CB -0.926 62.242 63.200 -0.054 0.000 1.045 26 S HN 0.887 nan 8.310 nan 0.000 0.438 27 Q N 0.016 119.668 119.800 -0.246 0.000 2.368 27 Q HA -0.124 4.216 4.340 -0.000 0.000 0.210 27 Q C -0.088 175.484 176.000 -0.713 0.000 0.982 27 Q CA 1.295 56.805 55.803 -0.488 0.000 0.884 27 Q CB -0.013 28.334 28.738 -0.652 0.000 0.933 27 Q HN 0.836 nan 8.270 nan 0.000 0.460 32 T N -0.363 114.276 114.554 0.142 0.000 3.163 32 T HA 0.408 4.758 4.350 -0.000 0.000 0.252 32 T C 0.033 174.865 174.700 0.219 0.000 1.056 32 T CA -0.250 61.939 62.100 0.148 0.000 0.947 32 T CB -0.518 68.416 68.868 0.111 0.000 1.016 32 T HN 0.289 nan 8.240 nan 0.000 0.554 33 Y N 2.325 122.617 120.300 -0.014 0.000 2.326 33 Y HA 0.420 4.970 4.550 -0.000 0.000 0.333 33 Y C 1.105 176.972 175.900 -0.054 0.000 1.240 33 Y CA -0.943 57.136 58.100 -0.035 0.000 1.365 33 Y CB 0.519 38.950 38.460 -0.048 0.000 1.289 33 Y HN 0.037 nan 8.280 nan 0.000 0.548 34 T N 5.184 119.763 114.554 0.041 0.000 2.767 34 T HA 0.522 4.872 4.350 -0.000 0.000 0.288 34 T C -0.012 174.674 174.700 -0.023 0.000 0.963 34 T CA -0.540 61.563 62.100 0.005 0.000 1.019 34 T CB -0.156 68.702 68.868 -0.018 0.000 0.923 34 T HN 0.508 nan 8.240 nan 0.000 0.468 35 I N 0.143 120.680 120.570 -0.055 0.000 2.947 35 I HA 0.763 4.932 4.170 -0.000 0.000 0.314 35 I C -0.463 175.589 176.117 -0.109 0.000 1.028 35 I CA -1.066 60.146 61.300 -0.147 0.000 1.077 35 I CB 1.764 39.588 38.000 -0.294 0.000 1.274 35 I HN 0.435 nan 8.210 nan 0.000 0.485 36 E N 1.829 121.951 120.200 -0.131 0.000 2.238 36 E HA 0.378 4.728 4.350 -0.000 0.000 0.267 36 E C -2.046 174.426 176.600 -0.213 0.000 0.887 36 E CA -0.460 55.909 56.400 -0.052 0.000 0.769 36 E CB 2.048 31.838 29.700 0.150 0.000 1.187 36 E HN 0.530 nan 8.360 nan 0.000 0.416 37 W N 1.573 122.724 121.300 -0.249 0.000 2.520 37 W HA 0.415 5.075 4.660 -0.000 0.000 0.323 37 W C -0.804 175.458 176.519 -0.429 0.000 1.062 37 W CA -0.386 56.854 57.345 -0.174 0.000 1.215 37 W CB 1.067 30.460 29.460 -0.111 0.000 1.340 37 W HN 0.471 nan 8.180 nan 0.000 0.516 38 Y N 1.500 122.058 120.300 0.430 0.000 2.462 38 Y HA 0.326 4.876 4.550 -0.000 0.000 0.346 38 Y C -0.104 175.907 175.900 0.185 0.000 0.976 38 Y CA -1.253 57.005 58.100 0.264 0.000 1.044 38 Y CB 2.170 40.791 38.460 0.269 0.000 1.230 38 Y HN 0.267 nan 8.280 nan 0.000 0.455 39 Q N 3.157 123.050 119.800 0.154 0.000 2.333 39 Q HA 0.378 4.718 4.340 -0.000 0.000 0.267 39 Q C -1.578 174.350 176.000 -0.122 0.000 1.012 39 Q CA -0.856 54.850 55.803 -0.162 0.000 0.824 39 Q CB 1.970 30.585 28.738 -0.205 0.000 1.290 39 Q HN 0.818 nan 8.270 nan 0.000 0.449 40 Q N 3.727 123.404 119.800 -0.205 0.000 2.337 40 Q HA 0.268 4.608 4.340 -0.000 0.000 0.264 40 Q C -1.303 174.621 176.000 -0.125 0.000 1.007 40 Q CA -0.338 55.398 55.803 -0.112 0.000 0.727 40 Q CB 1.587 30.284 28.738 -0.069 0.000 1.256 40 Q HN 0.675 nan 8.270 nan 0.000 0.467 41 Q N 3.272 123.020 119.800 -0.086 0.000 2.312 41 Q HA 0.331 4.670 4.340 -0.000 0.000 0.236 41 Q C -2.247 173.734 176.000 -0.033 0.000 0.965 41 Q CA -1.881 53.889 55.803 -0.054 0.000 0.894 41 Q CB 0.467 29.188 28.738 -0.028 0.000 1.225 41 Q HN 0.468 nan 8.270 nan 0.000 0.478 42 P HA -0.144 nan 4.420 nan 0.000 0.259 42 P C -0.323 176.971 177.300 -0.011 0.000 1.163 42 P CA 0.975 64.069 63.100 -0.010 0.000 0.760 42 P CB 0.187 31.888 31.700 0.001 0.000 0.762 43 L N -0.330 120.885 121.223 -0.014 0.000 4.555 43 L HA -0.315 4.025 4.340 -0.000 0.000 0.431 43 L C 0.598 177.458 176.870 -0.016 0.000 1.136 43 L CA 1.159 55.991 54.840 -0.014 0.000 0.972 43 L CB -1.361 40.693 42.059 -0.009 0.000 1.999 43 L HN 0.514 nan 8.230 nan 0.000 0.900 44 K N -0.285 120.104 120.400 -0.019 0.000 2.238 44 K HA 0.614 4.934 4.320 -0.000 0.000 0.239 44 K C -2.300 174.287 176.600 -0.022 0.000 0.987 44 K CA -1.894 54.383 56.287 -0.016 0.000 0.857 44 K CB 1.208 33.700 32.500 -0.013 0.000 1.154 44 K HN -0.285 nan 8.250 nan 0.000 0.439 45 P HA 0.153 nan 4.420 nan 0.000 0.272 45 P C -2.518 174.777 177.300 -0.007 0.000 1.223 45 P CA -1.058 62.032 63.100 -0.017 0.000 0.784 45 P CB -0.065 31.631 31.700 -0.007 0.000 0.923 46 P HA 0.150 nan 4.420 nan 0.000 0.270 46 P C -0.615 176.748 177.300 0.105 0.000 1.223 46 P CA 0.105 63.223 63.100 0.030 0.000 0.785 46 P CB 0.469 32.155 31.700 -0.023 0.000 0.923 47 K N 2.015 122.518 120.400 0.172 0.000 2.427 47 K HA 0.270 4.590 4.320 -0.000 0.000 0.252 47 K C -1.276 175.506 176.600 0.303 0.000 0.931 47 K CA -0.880 55.523 56.287 0.193 0.000 0.793 47 K CB 0.861 33.401 32.500 0.067 0.000 1.211 47 K HN 0.298 nan 8.250 nan 0.000 0.426 48 Y N 4.362 124.784 120.300 0.204 0.000 2.569 48 Y HA 0.037 4.587 4.550 -0.000 0.000 0.332 48 Y C 0.209 176.066 175.900 -0.071 0.000 1.120 48 Y CA 0.366 58.490 58.100 0.039 0.000 1.416 48 Y CB 0.588 39.093 38.460 0.075 0.000 1.210 48 Y HN 0.420 nan 8.280 nan 0.000 0.528 49 V N 6.383 125.847 119.914 -0.750 0.000 2.484 49 V HA 0.074 4.194 4.120 -0.000 0.000 0.236 49 V C 0.372 175.978 176.094 -0.814 0.000 1.062 49 V CA 1.355 63.283 62.300 -0.621 0.000 1.081 49 V CB -0.233 31.397 31.823 -0.322 0.000 0.751 49 V HN 0.850 nan 8.190 nan 0.000 0.484 50 M N -1.064 118.070 119.600 -0.778 0.000 2.833 50 M HA 0.550 5.030 4.480 -0.000 0.000 0.270 50 M C -1.402 174.851 176.300 -0.079 0.000 1.209 50 M CA -0.622 54.428 55.300 -0.415 0.000 0.826 50 M CB 2.462 35.004 32.600 -0.098 0.000 1.657 50 M HN 0.040 nan 8.290 nan 0.000 0.492 51 E N 2.122 122.412 120.200 0.149 0.000 2.158 51 E HA 0.593 4.942 4.350 -0.000 0.000 0.271 51 E C -2.325 174.389 176.600 0.190 0.000 0.911 51 E CA -0.705 55.813 56.400 0.198 0.000 0.767 51 E CB 2.182 32.017 29.700 0.226 0.000 1.120 51 E HN 0.758 nan 8.360 nan 0.000 0.405 52 L N 4.579 125.895 121.223 0.155 0.000 2.372 52 L HA 0.429 4.768 4.340 -0.000 0.000 0.274 52 L C -0.721 176.215 176.870 0.109 0.000 0.988 52 L CA -0.426 54.519 54.840 0.175 0.000 0.833 52 L CB 1.312 43.500 42.059 0.214 0.000 1.236 52 L HN 0.496 nan 8.230 nan 0.000 0.410 53 K N 3.075 123.542 120.400 0.111 0.000 2.117 53 K HA 0.273 4.592 4.320 -0.000 0.000 0.240 53 K C 0.829 177.470 176.600 0.068 0.000 1.031 53 K CA -0.280 56.049 56.287 0.070 0.000 0.909 53 K CB 0.934 33.468 32.500 0.056 0.000 1.097 53 K HN 0.622 nan 8.250 nan 0.000 0.492 54 K N 0.462 120.893 120.400 0.051 0.000 2.209 54 K HA -0.167 4.153 4.320 -0.000 0.000 0.204 54 K C 0.737 177.370 176.600 0.056 0.000 1.048 54 K CA 1.965 58.282 56.287 0.049 0.000 0.940 54 K CB -0.105 32.422 32.500 0.045 0.000 0.729 54 K HN 0.586 nan 8.250 nan 0.000 0.451 55 D N -0.205 120.230 120.400 0.058 0.000 2.328 55 D HA 0.073 4.712 4.640 -0.000 0.000 0.221 55 D C 1.132 177.483 176.300 0.086 0.000 1.072 55 D CA 0.517 54.553 54.000 0.061 0.000 0.850 55 D CB 0.274 41.100 40.800 0.044 0.000 0.922 55 D HN 0.447 nan 8.370 nan 0.000 0.516 56 G N 0.423 109.291 108.800 0.113 0.000 2.179 56 G HA2 -0.315 3.644 3.960 -0.000 0.000 0.260 56 G HA3 -0.315 3.644 3.960 -0.000 0.000 0.260 56 G C 0.447 175.491 174.900 0.239 0.000 0.977 56 G CA 0.558 45.760 45.100 0.171 0.000 0.641 56 G HN 0.845 nan 8.290 nan 0.000 0.533 57 S N 0.315 116.100 115.700 0.142 0.000 2.585 57 S HA 0.673 5.143 4.470 -0.000 0.000 0.273 57 S C -0.053 174.626 174.600 0.131 0.000 1.339 57 S CA 0.596 58.832 58.200 0.060 0.000 1.028 57 S CB 1.166 64.367 63.200 0.002 0.000 0.906 57 S HN 1.830 nan 8.310 nan 0.000 0.528 58 H N -1.707 117.393 119.070 0.051 0.000 2.967 58 H HA 0.731 5.286 4.556 -0.000 0.000 0.318 58 H C -1.379 173.981 175.328 0.052 0.000 1.375 58 H CA -0.721 55.362 56.048 0.060 0.000 1.132 58 H CB 0.838 30.643 29.762 0.071 0.000 1.848 58 H HN 0.793 nan 8.280 nan 0.000 0.524 59 S N 0.066 115.876 115.700 0.184 0.000 2.571 59 S HA 0.567 5.036 4.470 -0.000 0.000 0.284 59 S C -0.377 174.322 174.600 0.164 0.000 1.128 59 S CA -0.309 57.970 58.200 0.131 0.000 0.970 59 S CB 1.495 64.757 63.200 0.103 0.000 1.039 59 S HN 1.143 nan 8.310 nan 0.000 0.485 60 T N 0.512 115.139 114.554 0.122 0.000 2.881 60 T HA 0.779 5.129 4.350 -0.000 0.000 0.278 60 T C 0.796 175.517 174.700 0.034 0.000 0.982 60 T CA -0.345 61.762 62.100 0.012 0.000 0.989 60 T CB 0.768 69.640 68.868 0.006 0.000 1.058 60 T HN 1.017 nan 8.240 nan 0.000 0.529 61 G N 0.026 108.769 108.800 -0.094 0.000 2.588 61 G HA2 0.469 4.429 3.960 -0.000 0.000 0.281 61 G HA3 0.469 4.429 3.960 -0.000 0.000 0.281 61 G C -0.848 174.091 174.900 0.065 0.000 1.236 61 G CA -0.821 44.348 45.100 0.115 0.000 0.969 61 G HN 0.788 nan 8.290 nan 0.000 0.504 62 D N -0.934 119.526 120.400 0.100 0.000 2.382 62 D HA 0.414 5.054 4.640 -0.000 0.000 0.245 62 D C 1.203 177.519 176.300 0.026 0.000 1.120 62 D CA 1.400 55.434 54.000 0.056 0.000 0.890 62 D CB 0.930 41.767 40.800 0.061 0.000 1.201 62 D HN 0.832 nan 8.370 nan 0.000 0.433 63 G N 1.339 110.148 108.800 0.016 0.000 2.148 63 G HA2 -0.219 3.740 3.960 -0.000 0.000 0.254 63 G HA3 -0.219 3.740 3.960 -0.000 0.000 0.254 63 G C 0.003 174.888 174.900 -0.024 0.000 0.981 63 G CA -0.446 44.656 45.100 0.004 0.000 0.670 63 G HN 0.401 nan 8.290 nan 0.000 0.528 64 I N 1.376 121.923 120.570 -0.039 0.000 2.315 64 I HA 0.321 4.491 4.170 -0.000 0.000 0.291 64 I C -1.680 174.453 176.117 0.027 0.000 1.006 64 I CA -2.877 58.368 61.300 -0.092 0.000 1.265 64 I CB 0.674 38.575 38.000 -0.165 0.000 1.387 64 I HN -0.131 nan 8.210 nan 0.000 0.475 65 P HA 0.093 nan 4.420 nan 0.000 0.269 65 P C 0.327 177.749 177.300 0.204 0.000 1.209 65 P CA -0.192 63.020 63.100 0.187 0.000 0.776 65 P CB 0.533 32.390 31.700 0.261 0.000 0.876 66 D N 1.671 122.136 120.400 0.108 0.000 2.392 66 D HA -0.137 4.502 4.640 -0.000 0.000 0.228 66 D C 0.893 177.218 176.300 0.042 0.000 1.003 66 D CA 0.773 54.820 54.000 0.078 0.000 0.917 66 D CB -0.407 40.419 40.800 0.044 0.000 0.890 66 D HN 0.340 nan 8.370 nan 0.000 0.532 67 R N -0.808 119.704 120.500 0.020 0.000 2.307 67 R HA 0.166 4.505 4.340 -0.000 0.000 0.199 67 R C -0.077 176.032 176.300 -0.318 0.000 1.000 67 R CA 0.146 56.151 56.100 -0.158 0.000 1.023 67 R CB -0.144 30.014 30.300 -0.235 0.000 0.908 67 R HN 0.124 nan 8.270 nan 0.000 0.473 68 F N 0.900 120.781 119.950 -0.115 0.000 2.404 68 F HA 0.303 4.830 4.527 -0.000 0.000 0.354 68 F C 0.481 176.179 175.800 -0.169 0.000 1.122 68 F CA -0.563 57.330 58.000 -0.178 0.000 1.080 68 F CB 1.480 40.377 39.000 -0.172 0.000 1.131 68 F HN -0.105 nan 8.300 nan 0.000 0.471 69 S N 1.579 117.217 115.700 -0.104 0.000 2.661 69 S HA 0.975 5.445 4.470 -0.000 0.000 0.285 69 S C -0.608 173.767 174.600 -0.375 0.000 1.138 69 S CA -0.901 57.188 58.200 -0.186 0.000 0.855 69 S CB 1.892 65.060 63.200 -0.054 0.000 1.136 69 S HN 0.835 nan 8.310 nan 0.000 0.484 70 G N 0.002 108.397 108.800 -0.675 0.000 2.574 70 G HA2 0.756 4.716 3.960 -0.000 0.000 0.299 70 G HA3 0.756 4.716 3.960 -0.000 0.000 0.299 70 G C -0.940 173.925 174.900 -0.057 0.000 1.298 70 G CA -0.580 44.286 45.100 -0.390 0.000 0.952 70 G HN 1.509 nan 8.290 nan 0.000 0.477 71 S N -0.881 114.894 115.700 0.126 0.000 2.625 71 S HA 0.877 5.347 4.470 -0.000 0.000 0.271 71 S C -0.759 174.012 174.600 0.286 0.000 1.161 71 S CA -0.791 57.540 58.200 0.218 0.000 0.820 71 S CB 1.862 65.176 63.200 0.190 0.000 1.137 71 S HN 0.854 nan 8.310 nan 0.000 0.470 72 S N 0.355 116.202 115.700 0.244 0.000 2.627 72 S HA 0.860 5.330 4.470 -0.000 0.000 0.283 72 S C -1.135 173.586 174.600 0.202 0.000 1.127 72 S CA -0.769 57.522 58.200 0.151 0.000 0.863 72 S CB 1.795 65.043 63.200 0.081 0.000 1.121 72 S HN 0.979 nan 8.310 nan 0.000 0.479 73 S N 0.812 116.586 115.700 0.123 0.000 2.397 73 S HA 0.541 5.011 4.470 -0.000 0.000 0.190 73 S C 0.340 174.976 174.600 0.059 0.000 1.100 73 S CA 0.344 58.636 58.200 0.154 0.000 1.150 73 S CB -0.482 62.911 63.200 0.322 0.000 1.302 73 S HN 1.669 nan 8.310 nan 0.000 0.417 74 G N 3.654 112.478 108.800 0.039 0.000 2.543 74 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.286 74 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.286 74 G C 1.047 175.940 174.900 -0.011 0.000 1.153 74 G CA 0.223 45.333 45.100 0.017 0.000 0.968 74 G HN 1.767 nan 8.290 nan 0.000 0.544 75 A N 0.224 123.027 122.820 -0.027 0.000 2.218 75 A HA 0.449 4.769 4.320 -0.000 0.000 0.209 75 A C 0.751 178.275 177.584 -0.101 0.000 1.168 75 A CA 1.544 53.551 52.037 -0.051 0.000 0.804 75 A CB -0.145 18.828 19.000 -0.044 0.000 0.834 75 A HN 0.576 nan 8.150 nan 0.000 0.482 76 D N 0.620 120.932 120.400 -0.147 0.000 2.302 76 D HA 0.445 5.085 4.640 -0.000 0.000 0.248 76 D C 0.179 176.208 176.300 -0.452 0.000 1.094 76 D CA 0.322 54.115 54.000 -0.345 0.000 0.897 76 D CB 0.617 41.133 40.800 -0.473 0.000 1.200 76 D HN 0.020 nan 8.370 nan 0.000 0.429 77 R N 2.147 122.362 120.500 -0.475 0.000 2.532 77 R HA 0.365 4.704 4.340 -0.000 0.000 0.297 77 R C -1.174 175.045 176.300 -0.136 0.000 0.984 77 R CA -0.709 55.258 56.100 -0.222 0.000 0.884 77 R CB 0.972 31.233 30.300 -0.066 0.000 1.182 77 R HN 0.499 nan 8.270 nan 0.000 0.442 78 Y N 1.904 122.351 120.300 0.246 0.000 2.393 78 Y HA 0.472 5.022 4.550 -0.000 0.000 0.341 78 Y C 0.049 175.917 175.900 -0.053 0.000 0.988 78 Y CA -1.203 56.981 58.100 0.140 0.000 1.078 78 Y CB 2.001 40.476 38.460 0.025 0.000 1.203 78 Y HN 0.330 nan 8.280 nan 0.000 0.453 79 L N 2.726 123.808 121.223 -0.236 0.000 2.298 79 L HA 0.582 4.922 4.340 -0.000 0.000 0.284 79 L C -0.758 175.832 176.870 -0.466 0.000 1.013 79 L CA -0.116 54.303 54.840 -0.702 0.000 0.824 79 L CB 1.090 42.160 42.059 -1.649 0.000 1.221 79 L HN 0.532 nan 8.230 nan 0.000 0.418 80 S N 6.294 121.779 115.700 -0.358 0.000 2.437 80 S HA 0.631 5.101 4.470 -0.000 0.000 0.305 80 S C -0.248 174.081 174.600 -0.450 0.000 1.109 80 S CA -0.359 57.635 58.200 -0.344 0.000 1.099 80 S CB 0.758 63.814 63.200 -0.239 0.000 1.004 80 S HN 0.502 nan 8.310 nan 0.000 0.475 81 I N 2.632 122.864 120.570 -0.564 0.000 2.354 81 I HA 0.306 4.476 4.170 -0.000 0.000 0.286 81 I C 0.250 176.038 176.117 -0.548 0.000 1.007 81 I CA -0.299 60.540 61.300 -0.768 0.000 1.167 81 I CB 1.566 39.042 38.000 -0.873 0.000 1.320 81 I HN 0.461 nan 8.210 nan 0.000 0.458 82 S N 5.958 121.372 115.700 -0.477 0.000 2.541 82 S HA 0.272 4.741 4.470 -0.000 0.000 0.283 82 S C 0.329 174.770 174.600 -0.265 0.000 1.196 82 S CA -0.341 57.678 58.200 -0.302 0.000 1.062 82 S CB 0.491 63.559 63.200 -0.220 0.000 1.009 82 S HN 0.846 nan 8.310 nan 0.000 0.502 83 N N 3.165 121.755 118.700 -0.183 0.000 2.641 83 N HA -0.160 4.580 4.740 -0.000 0.000 0.267 83 N C -0.614 174.807 175.510 -0.147 0.000 1.087 83 N CA -0.032 52.940 53.050 -0.130 0.000 0.731 83 N CB -1.009 37.418 38.487 -0.099 0.000 0.886 83 N HN 0.691 nan 8.380 nan 0.000 0.547 84 I N 1.843 122.320 120.570 -0.155 0.000 2.828 84 I HA -0.141 4.029 4.170 -0.000 0.000 0.292 84 I C 1.010 177.090 176.117 -0.061 0.000 1.206 84 I CA 0.704 61.919 61.300 -0.143 0.000 1.420 84 I CB 0.413 38.338 38.000 -0.124 0.000 1.368 84 I HN 0.383 nan 8.210 nan 0.000 0.556 85 Q N 8.154 127.928 119.800 -0.042 0.000 2.252 85 Q HA 0.352 4.692 4.340 -0.000 0.000 0.256 85 Q C -1.711 174.310 176.000 0.034 0.000 1.020 85 Q CA -1.855 53.950 55.803 0.004 0.000 0.913 85 Q CB 0.543 29.292 28.738 0.019 0.000 1.286 85 Q HN 0.265 nan 8.270 nan 0.000 0.480 86 P HA -0.190 nan 4.420 nan 0.000 0.214 86 P C 0.851 178.189 177.300 0.064 0.000 1.162 86 P CA 1.640 64.769 63.100 0.049 0.000 0.879 86 P CB 0.119 31.842 31.700 0.038 0.000 0.786 87 E N -0.399 119.841 120.200 0.066 0.000 2.393 87 E HA -0.227 4.123 4.350 -0.000 0.000 0.201 87 E C 0.725 177.397 176.600 0.120 0.000 1.025 87 E CA 1.205 57.653 56.400 0.078 0.000 0.856 87 E CB -0.901 28.845 29.700 0.077 0.000 0.771 87 E HN 0.236 nan 8.360 nan 0.000 0.526 88 D N 1.291 121.779 120.400 0.148 0.000 2.347 88 D HA -0.050 4.590 4.640 -0.000 0.000 0.215 88 D C 0.176 176.621 176.300 0.242 0.000 0.976 88 D CA 0.429 54.574 54.000 0.242 0.000 0.884 88 D CB -0.085 40.810 40.800 0.158 0.000 0.915 88 D HN 0.376 nan 8.370 nan 0.000 0.526 89 E N 0.505 120.796 120.200 0.153 0.000 2.328 89 E HA 0.306 4.656 4.350 -0.000 0.000 0.265 89 E C -0.563 176.090 176.600 0.088 0.000 1.057 89 E CA -0.264 56.221 56.400 0.141 0.000 0.916 89 E CB 0.273 30.033 29.700 0.099 0.000 0.993 89 E HN 0.113 nan 8.360 nan 0.000 0.446 90 A N 4.368 127.235 122.820 0.078 0.000 2.438 90 A HA 0.436 4.756 4.320 -0.000 0.000 0.301 90 A C -1.441 176.073 177.584 -0.117 0.000 1.101 90 A CA -0.821 51.154 52.037 -0.103 0.000 0.621 90 A CB 0.705 19.512 19.000 -0.322 0.000 1.350 90 A HN 0.551 nan 8.150 nan 0.000 0.496 91 I N 0.551 121.002 120.570 -0.198 0.000 2.412 91 I HA 0.435 4.605 4.170 -0.000 0.000 0.296 91 I C -1.381 174.608 176.117 -0.214 0.000 0.987 91 I CA -0.368 60.896 61.300 -0.060 0.000 1.180 91 I CB 1.366 39.365 38.000 -0.001 0.000 1.340 91 I HN 0.587 nan 8.210 nan 0.000 0.455 92 Y N 6.406 126.823 120.300 0.196 0.000 2.328 92 Y HA 0.532 5.082 4.550 -0.000 0.000 0.337 92 Y C -0.353 175.793 175.900 0.411 0.000 0.966 92 Y CA -0.708 57.570 58.100 0.296 0.000 1.136 92 Y CB 1.333 39.932 38.460 0.233 0.000 1.170 92 Y HN 0.301 nan 8.280 nan 0.000 0.470 93 I N 3.532 124.418 120.570 0.527 0.000 2.509 93 I HA 0.487 4.656 4.170 -0.000 0.000 0.293 93 I C -0.422 175.947 176.117 0.419 0.000 1.020 93 I CA -0.871 60.686 61.300 0.429 0.000 1.088 93 I CB 1.282 39.481 38.000 0.331 0.000 1.267 93 I HN 0.617 nan 8.210 nan 0.000 0.430 94 c N 2.293 120.935 118.600 0.071 0.000 2.397 94 c HA 1.027 5.596 4.570 -0.000 0.000 0.343 94 c C 0.341 174.409 174.090 -0.037 0.000 1.188 94 c CA -0.546 55.607 56.329 -0.295 0.000 1.992 94 c CB 0.574 42.487 42.510 -0.995 0.000 2.358 94 c HN 1.021 nan 8.230 nan 0.000 0.518 95 G N -0.165 108.574 108.800 -0.101 0.000 2.659 95 G HA2 0.688 4.648 3.960 -0.000 0.000 0.296 95 G HA3 0.688 4.648 3.960 -0.000 0.000 0.296 95 G C -1.734 172.823 174.900 -0.572 0.000 1.369 95 G CA -0.517 44.362 45.100 -0.368 0.000 0.937 95 G HN 1.635 nan 8.290 nan 0.000 0.485 96 V N 0.496 119.806 119.914 -1.006 0.000 2.733 96 V HA 0.879 4.999 4.120 -0.000 0.000 0.306 96 V C 0.341 175.852 176.094 -0.972 0.000 1.084 96 V CA 0.248 62.114 62.300 -0.724 0.000 0.905 96 V CB 1.706 33.313 31.823 -0.360 0.000 1.010 96 V HN 1.298 nan 8.190 nan 0.000 0.424 97 G N 3.287 111.753 108.800 -0.557 0.000 2.491 97 G HA2 0.697 4.657 3.960 -0.000 0.000 0.327 97 G HA3 0.697 4.657 3.960 -0.000 0.000 0.327 97 G C -1.384 173.417 174.900 -0.166 0.000 1.189 97 G CA -0.174 44.752 45.100 -0.291 0.000 0.956 97 G HN 0.915 nan 8.290 nan 0.000 0.491 98 D N -1.560 118.761 120.400 -0.132 0.000 2.738 98 D HA 0.247 4.886 4.640 -0.000 0.000 0.229 98 D C -0.405 175.868 176.300 -0.046 0.000 1.200 98 D CA -0.400 53.560 54.000 -0.068 0.000 0.746 98 D CB 0.994 41.850 40.800 0.094 0.000 1.597 98 D HN 0.519 nan 8.370 nan 0.000 0.471 99 T N 1.551 116.092 114.554 -0.022 0.000 3.262 99 T HA 0.393 4.743 4.350 -0.000 0.000 0.374 99 T C 1.854 176.599 174.700 0.076 0.000 1.504 99 T CA -0.582 61.553 62.100 0.059 0.000 1.158 99 T CB -0.370 68.543 68.868 0.075 0.000 1.157 99 T HN 0.403 nan 8.240 nan 0.000 0.644 100 I N 1.471 122.091 120.570 0.084 0.000 2.040 100 I HA -0.050 4.120 4.170 -0.000 0.000 0.224 100 I C 1.843 178.003 176.117 0.072 0.000 1.038 100 I CA 1.186 62.535 61.300 0.082 0.000 1.330 100 I CB 0.005 38.049 38.000 0.074 0.000 1.076 100 I HN 0.493 nan 8.210 nan 0.000 0.388 101 K N 1.500 121.941 120.400 0.068 0.000 2.535 101 K HA 0.106 4.425 4.320 -0.000 0.000 0.242 101 K C -0.201 176.434 176.600 0.058 0.000 1.210 101 K CA 0.069 56.389 56.287 0.055 0.000 1.178 101 K CB -0.049 32.477 32.500 0.044 0.000 1.778 101 K HN 0.293 nan 8.250 nan 0.000 0.372 102 E N -0.066 120.174 120.200 0.068 0.000 3.253 102 E HA -0.306 4.044 4.350 -0.000 0.000 0.284 102 E C -0.537 176.121 176.600 0.096 0.000 0.958 102 E CA 0.966 57.410 56.400 0.073 0.000 0.917 102 E CB -0.842 28.884 29.700 0.043 0.000 1.466 102 E HN 0.754 nan 8.360 nan 0.000 0.455 103 Q N -0.388 119.487 119.800 0.124 0.000 2.347 103 Q HA 0.475 4.815 4.340 -0.000 0.000 0.271 103 Q C -0.541 175.632 176.000 0.289 0.000 1.064 103 Q CA -0.582 55.314 55.803 0.154 0.000 0.800 103 Q CB 1.232 30.019 28.738 0.081 0.000 1.304 103 Q HN 0.090 nan 8.270 nan 0.000 0.438 104 F N 1.730 121.694 119.950 0.023 0.000 2.628 104 F HA 0.158 4.685 4.527 -0.000 0.000 0.362 104 F C 0.166 175.991 175.800 0.042 0.000 1.148 104 F CA -0.109 57.912 58.000 0.034 0.000 1.352 104 F CB 0.610 39.630 39.000 0.035 0.000 1.081 104 F HN 0.259 nan 8.300 nan 0.000 0.605 105 V N 2.857 122.870 119.914 0.165 0.000 3.048 105 V HA 0.384 4.504 4.120 -0.000 0.000 0.303 105 V C -1.779 174.362 176.094 0.079 0.000 1.214 105 V CA -0.886 61.476 62.300 0.103 0.000 0.984 105 V CB 2.578 34.427 31.823 0.043 0.000 1.054 105 V HN 0.574 nan 8.190 nan 0.000 0.430 106 Y N 3.083 123.344 120.300 -0.065 0.000 2.313 106 Y HA 0.676 5.226 4.550 -0.000 0.000 0.320 106 Y C -1.137 174.659 175.900 -0.173 0.000 1.171 106 Y CA -0.539 57.464 58.100 -0.162 0.000 1.093 106 Y CB 1.850 40.200 38.460 -0.184 0.000 1.224 106 Y HN 0.404 nan 8.280 nan 0.000 0.421 107 V N 6.674 126.324 119.914 -0.441 0.000 2.513 107 V HA 0.499 4.619 4.120 -0.000 0.000 0.299 107 V C -0.635 175.251 176.094 -0.348 0.000 1.035 107 V CA -0.695 61.465 62.300 -0.234 0.000 0.889 107 V CB 1.551 33.245 31.823 -0.215 0.000 0.988 107 V HN 0.611 nan 8.190 nan 0.000 0.440 108 F N 1.232 121.178 119.950 -0.006 0.000 2.497 108 F HA 0.782 5.308 4.527 -0.000 0.000 0.331 108 F C 1.010 176.796 175.800 -0.023 0.000 1.060 108 F CA -0.218 57.796 58.000 0.022 0.000 0.989 108 F CB 1.699 40.747 39.000 0.078 0.000 1.245 108 F HN 0.616 nan 8.300 nan 0.000 0.486 109 G N -0.297 108.624 108.800 0.202 0.000 2.522 109 G HA2 0.409 4.368 3.960 -0.000 0.000 0.304 109 G HA3 0.409 4.368 3.960 -0.000 0.000 0.304 109 G C 0.854 175.831 174.900 0.127 0.000 1.210 109 G CA -0.352 44.808 45.100 0.099 0.000 0.960 109 G HN 0.894 nan 8.290 nan 0.000 0.497 110 G N -1.379 107.477 108.800 0.093 0.000 2.559 110 G HA2 0.437 4.397 3.960 -0.000 0.000 0.216 110 G HA3 0.437 4.397 3.960 -0.000 0.000 0.216 110 G C 1.047 176.007 174.900 0.101 0.000 1.126 110 G CA 1.041 46.191 45.100 0.083 0.000 0.778 110 G HN 1.998 nan 8.290 nan 0.000 0.543 111 G N -1.841 107.045 108.800 0.144 0.000 2.705 111 G HA2 0.128 4.088 3.960 -0.000 0.000 0.686 111 G HA3 0.128 4.088 3.960 -0.000 0.000 0.686 111 G C -0.524 174.495 174.900 0.198 0.000 1.285 111 G CA -0.330 44.881 45.100 0.185 0.000 0.800 111 G HN 0.687 nan 8.290 nan 0.000 0.611 112 T N 1.692 116.406 114.554 0.267 0.000 2.841 112 T HA 0.542 4.892 4.350 -0.000 0.000 0.285 112 T C 0.120 174.986 174.700 0.276 0.000 0.991 112 T CA -0.621 61.636 62.100 0.261 0.000 0.966 112 T CB 1.764 70.815 68.868 0.305 0.000 0.962 112 T HN 0.725 nan 8.240 nan 0.000 0.438 113 K N 3.049 123.575 120.400 0.211 0.000 2.248 113 K HA 0.551 4.870 4.320 -0.000 0.000 0.281 113 K C -0.924 175.826 176.600 0.251 0.000 1.054 113 K CA -0.523 55.883 56.287 0.198 0.000 0.903 113 K CB 0.645 33.220 32.500 0.126 0.000 1.077 113 K HN 0.332 nan 8.250 nan 0.000 0.474 114 V N 4.691 124.793 119.914 0.313 0.000 2.350 114 V HA 0.238 4.358 4.120 -0.000 0.000 0.276 114 V C -0.367 175.894 176.094 0.278 0.000 1.028 114 V CA -0.596 61.920 62.300 0.359 0.000 0.860 114 V CB 1.389 33.431 31.823 0.364 0.000 0.990 114 V HN 0.922 nan 8.190 nan 0.000 0.453 115 T N 3.646 118.357 114.554 0.261 0.000 2.859 115 T HA 0.755 5.105 4.350 -0.000 0.000 0.281 115 T C -0.115 174.704 174.700 0.198 0.000 1.005 115 T CA -0.602 61.602 62.100 0.174 0.000 1.025 115 T CB 2.011 70.941 68.868 0.104 0.000 0.977 115 T HN 0.261 nan 8.240 nan 0.000 0.458 116 V N 0.000 120.000 119.914 0.143 0.000 2.409 116 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 116 V CA 0.000 62.378 62.300 0.130 0.000 1.235 116 V CB 0.000 31.884 31.823 0.102 0.000 1.184 116 V HN 0.000 nan 8.190 nan 0.000 0.556