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 2npt_1_A DATA FIRST_RESID 3 DATA SEQUENCE SMALGPFPAM XXQVLVIRIK IPNSGAVDWT VHSXXQLLFR DVLDVIGQVL DATA SEQUENCE PEATTTAFEY EDEDGDRITV RSDEEMKAML SYYYSTVMEQ QVNGQLIEPL DATA SEQUENCE QIFPRA 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 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.591 174.600 -0.015 0.000 1.055 3 S CA 0.000 58.193 58.200 -0.011 0.000 1.107 3 S CB 0.000 63.194 63.200 -0.010 0.000 0.593 4 M N 1.703 121.294 119.600 -0.015 0.000 2.393 4 M HA 0.817 5.297 4.480 0.000 0.000 0.316 4 M C -0.406 175.881 176.300 -0.022 0.000 1.087 4 M CA -0.438 54.850 55.300 -0.021 0.000 0.937 4 M CB 2.230 34.819 32.600 -0.019 0.000 1.668 4 M HN 1.117 nan 8.290 nan 0.000 0.438 5 A N 2.904 125.705 122.820 -0.032 0.000 2.515 5 A HA 0.833 5.153 4.320 0.000 0.000 0.296 5 A C -1.223 176.324 177.584 -0.062 0.000 1.094 5 A CA -0.773 51.242 52.037 -0.036 0.000 0.718 5 A CB 1.305 20.286 19.000 -0.032 0.000 1.307 5 A HN 0.844 nan 8.150 nan 0.000 0.408 6 L N 1.884 123.065 121.223 -0.070 0.000 2.455 6 L HA 0.389 4.729 4.340 0.000 0.000 0.272 6 L C 1.320 178.084 176.870 -0.176 0.000 1.174 6 L CA 0.106 54.860 54.840 -0.142 0.000 0.869 6 L CB 0.633 42.615 42.059 -0.129 0.000 1.130 6 L HN 0.929 nan 8.230 nan 0.000 0.474 7 G N 3.620 112.273 108.800 -0.244 0.000 2.563 7 G HA2 0.437 4.397 3.960 0.000 0.000 0.283 7 G HA3 0.437 4.397 3.960 0.000 0.000 0.283 7 G C -2.346 172.357 174.900 -0.327 0.000 1.309 7 G CA -0.855 44.108 45.100 -0.227 0.000 1.022 7 G HN 0.482 nan 8.290 nan 0.000 0.501 8 P HA 0.208 nan 4.420 nan 0.000 0.271 8 P C -1.230 175.926 177.300 -0.239 0.000 1.216 8 P CA -0.041 62.959 63.100 -0.166 0.000 0.771 8 P CB 0.583 32.234 31.700 -0.082 0.000 0.864 9 F N 3.983 123.912 119.950 -0.035 0.000 2.350 9 F HA 0.256 4.783 4.527 -0.000 0.000 0.365 9 F C -0.908 174.854 175.800 -0.063 0.000 1.122 9 F CA -1.689 56.285 58.000 -0.044 0.000 1.139 9 F CB -0.130 38.847 39.000 -0.037 0.000 1.220 9 F HN 0.210 nan 8.300 nan 0.000 0.499 10 P HA 0.109 nan 4.420 nan 0.000 0.269 10 P C 0.484 177.735 177.300 -0.081 0.000 1.215 10 P CA -0.102 62.983 63.100 -0.026 0.000 0.780 10 P CB 0.980 32.648 31.700 -0.054 0.000 0.898 11 A N 3.323 126.022 122.820 -0.202 0.000 1.884 11 A HA -0.122 4.198 4.320 0.000 0.000 0.219 11 A C 1.348 178.666 177.584 -0.443 0.000 1.197 11 A CA 2.346 54.130 52.037 -0.420 0.000 0.637 11 A CB -0.746 17.748 19.000 -0.843 0.000 0.827 11 A HN 0.805 nan 8.150 nan 0.000 0.450 16 V N 1.400 121.310 119.914 -0.008 0.000 2.686 16 V HA 0.788 4.908 4.120 0.000 0.000 0.295 16 V C 0.071 176.168 176.094 0.005 0.000 1.057 16 V CA -0.528 61.763 62.300 -0.015 0.000 1.012 16 V CB 1.418 33.227 31.823 -0.024 0.000 1.006 16 V HN 0.749 nan 8.190 nan 0.000 0.477 17 L N 7.068 128.280 121.223 -0.018 0.000 2.290 17 L HA 0.504 4.844 4.340 0.000 0.000 0.284 17 L C -0.445 176.344 176.870 -0.136 0.000 1.078 17 L CA 0.515 55.346 54.840 -0.016 0.000 0.815 17 L CB 1.173 43.212 42.059 -0.033 0.000 1.162 17 L HN 0.474 nan 8.230 nan 0.000 0.435 18 V N 7.212 127.061 119.914 -0.108 0.000 2.384 18 V HA 0.416 4.536 4.120 0.000 0.000 0.287 18 V C 0.198 176.157 176.094 -0.225 0.000 1.020 18 V CA -0.483 61.728 62.300 -0.148 0.000 0.850 18 V CB 1.421 33.210 31.823 -0.057 0.000 0.987 18 V HN 0.593 nan 8.190 nan 0.000 0.436 19 I N 5.231 125.643 120.570 -0.263 0.000 2.312 19 I HA 0.446 4.616 4.170 0.000 0.000 0.290 19 I C 0.469 176.522 176.117 -0.106 0.000 1.008 19 I CA -0.394 60.762 61.300 -0.241 0.000 1.226 19 I CB 1.124 38.967 38.000 -0.262 0.000 1.371 19 I HN 0.566 nan 8.210 nan 0.000 0.468 20 R N 7.769 128.183 120.500 -0.144 0.000 2.205 20 R HA 0.443 4.783 4.340 0.000 0.000 0.342 20 R C -0.847 175.348 176.300 -0.174 0.000 1.058 20 R CA -0.418 55.612 56.100 -0.117 0.000 0.904 20 R CB 0.406 30.639 30.300 -0.112 0.000 1.089 20 R HN 0.596 nan 8.270 nan 0.000 0.471 21 I N 4.971 125.467 120.570 -0.124 0.000 2.291 21 I HA 0.124 4.294 4.170 0.000 0.000 0.292 21 I C 0.053 176.074 176.117 -0.159 0.000 1.064 21 I CA -0.563 60.642 61.300 -0.159 0.000 1.269 21 I CB 0.938 38.878 38.000 -0.100 0.000 1.418 21 I HN 0.392 nan 8.210 nan 0.000 0.485 22 K N 7.927 128.170 120.400 -0.261 0.000 2.312 22 K HA 0.379 4.699 4.320 0.000 0.000 0.287 22 K C -0.736 175.841 176.600 -0.038 0.000 1.062 22 K CA -0.127 56.055 56.287 -0.175 0.000 0.934 22 K CB 0.448 32.755 32.500 -0.322 0.000 1.027 22 K HN 0.412 nan 8.250 nan 0.000 0.478 23 I N 7.301 127.872 120.570 0.002 0.000 2.354 23 I HA 0.291 4.461 4.170 0.000 0.000 0.292 23 I C -2.114 174.036 176.117 0.055 0.000 0.989 23 I CA -2.771 58.546 61.300 0.028 0.000 1.188 23 I CB 1.263 39.266 38.000 0.006 0.000 1.342 23 I HN 0.573 nan 8.210 nan 0.000 0.457 24 P HA 0.007 nan 4.420 nan 0.000 0.260 24 P C -0.110 177.219 177.300 0.048 0.000 1.185 24 P CA 0.443 63.586 63.100 0.071 0.000 0.763 24 P CB -0.012 31.727 31.700 0.066 0.000 0.776 25 N N 0.997 119.726 118.700 0.047 0.000 2.693 25 N HA -0.176 4.564 4.740 0.000 0.000 0.249 25 N C 0.223 175.748 175.510 0.025 0.000 1.119 25 N CA 1.164 54.234 53.050 0.033 0.000 0.717 25 N CB -1.336 37.168 38.487 0.027 0.000 1.071 25 N HN 0.358 nan 8.380 nan 0.000 0.555 26 S N -2.254 113.461 115.700 0.025 0.000 2.658 26 S HA 0.541 5.011 4.470 0.000 0.000 0.277 26 S C 0.822 175.429 174.600 0.010 0.000 1.078 26 S CA 0.109 58.318 58.200 0.015 0.000 1.124 26 S CB 1.667 64.874 63.200 0.012 0.000 1.016 26 S HN 0.871 nan 8.310 nan 0.000 0.543 27 G N 1.306 110.114 108.800 0.014 0.000 2.250 27 G HA2 0.456 4.416 3.960 0.000 0.000 0.252 27 G HA3 0.456 4.416 3.960 0.000 0.000 0.252 27 G C -1.554 173.346 174.900 -0.001 0.000 1.325 27 G CA -0.166 44.939 45.100 0.008 0.000 1.091 27 G HN 0.985 nan 8.290 nan 0.000 0.476 28 A N -1.554 121.260 122.820 -0.011 0.000 2.539 28 A HA 0.849 5.169 4.320 0.000 0.000 0.296 28 A C -1.074 176.495 177.584 -0.025 0.000 1.073 28 A CA -0.138 51.882 52.037 -0.029 0.000 0.700 28 A CB 2.072 21.050 19.000 -0.037 0.000 1.296 28 A HN 1.841 nan 8.150 nan 0.000 0.405 29 V N 2.044 121.939 119.914 -0.032 0.000 2.409 29 V HA 0.371 4.491 4.120 0.000 0.000 0.291 29 V C -1.113 174.985 176.094 0.007 0.000 1.020 29 V CA -0.625 61.666 62.300 -0.016 0.000 0.848 29 V CB 1.700 33.504 31.823 -0.032 0.000 0.990 29 V HN 0.839 nan 8.190 nan 0.000 0.430 30 D N 4.156 124.572 120.400 0.026 0.000 2.359 30 D HA 0.213 4.853 4.640 0.000 0.000 0.230 30 D C -0.711 175.666 176.300 0.129 0.000 1.118 30 D CA -0.108 53.920 54.000 0.046 0.000 0.844 30 D CB 1.108 41.921 40.800 0.022 0.000 1.059 30 D HN 0.564 nan 8.370 nan 0.000 0.493 31 W N 3.642 124.892 121.300 -0.083 0.000 2.291 31 W HA 0.295 4.955 4.660 0.000 0.000 0.312 31 W C -0.658 175.824 176.519 -0.063 0.000 1.061 31 W CA -0.975 56.325 57.345 -0.075 0.000 1.296 31 W CB 0.628 30.031 29.460 -0.097 0.000 1.223 31 W HN 0.022 nan 8.180 nan 0.000 0.421 32 T N 6.214 120.813 114.554 0.074 0.000 2.729 32 T HA 0.278 4.628 4.350 0.000 0.000 0.296 32 T C -0.232 174.321 174.700 -0.245 0.000 0.928 32 T CA -0.277 61.760 62.100 -0.105 0.000 1.045 32 T CB 0.544 69.409 68.868 -0.006 0.000 0.902 32 T HN 0.175 nan 8.240 nan 0.000 0.500 33 V N 3.591 123.230 119.914 -0.458 0.000 2.406 33 V HA 0.395 4.515 4.120 0.000 0.000 0.272 33 V C 1.136 177.116 176.094 -0.190 0.000 1.043 33 V CA -0.796 61.202 62.300 -0.504 0.000 0.915 33 V CB -0.089 31.301 31.823 -0.721 0.000 0.988 33 V HN 1.087 nan 8.190 nan 0.000 0.466 34 H N 2.285 121.312 119.070 -0.071 0.000 2.848 34 H HA 0.753 5.309 4.556 0.000 0.000 0.317 34 H C 0.668 175.980 175.328 -0.026 0.000 1.046 34 H CA 0.146 56.181 56.048 -0.022 0.000 1.470 34 H CB 0.266 30.044 29.762 0.027 0.000 1.483 34 H HN 1.137 nan 8.280 nan 0.000 0.548 39 L N 2.615 123.877 121.223 0.064 0.000 2.433 39 L HA 0.646 4.986 4.340 0.000 0.000 0.275 39 L C -0.522 176.417 176.870 0.114 0.000 1.128 39 L CA -0.009 54.874 54.840 0.071 0.000 0.875 39 L CB 0.330 42.397 42.059 0.012 0.000 1.171 39 L HN 0.739 nan 8.230 nan 0.000 0.463 40 L N 5.025 126.333 121.223 0.142 0.000 2.343 40 L HA 0.246 4.586 4.340 0.000 0.000 0.275 40 L C 0.909 177.925 176.870 0.244 0.000 1.056 40 L CA -0.573 54.374 54.840 0.178 0.000 0.804 40 L CB 1.080 43.226 42.059 0.144 0.000 1.203 40 L HN 0.617 nan 8.230 nan 0.000 0.440 41 F N 2.117 122.147 119.950 0.134 0.000 2.091 41 F HA -0.240 4.287 4.527 -0.000 0.000 0.299 41 F C 2.627 178.529 175.800 0.170 0.000 1.103 41 F CA 1.905 60.013 58.000 0.179 0.000 1.228 41 F CB -0.233 38.844 39.000 0.128 0.000 0.984 41 F HN 0.552 nan 8.300 nan 0.000 0.477 42 R N 0.255 120.781 120.500 0.045 0.000 2.103 42 R HA -0.206 4.134 4.340 0.000 0.000 0.242 42 R C 1.799 178.055 176.300 -0.074 0.000 1.142 42 R CA 2.267 58.325 56.100 -0.069 0.000 0.960 42 R CB -0.684 29.641 30.300 0.041 0.000 0.858 42 R HN 0.280 nan 8.270 nan 0.000 0.439 43 D N -0.208 120.207 120.400 0.026 0.000 2.149 43 D HA -0.088 4.552 4.640 0.000 0.000 0.201 43 D C 1.988 178.309 176.300 0.036 0.000 0.972 43 D CA 1.034 55.067 54.000 0.055 0.000 0.835 43 D CB -0.060 40.838 40.800 0.164 0.000 0.966 43 D HN 0.105 nan 8.370 nan 0.000 0.476 44 V N 1.168 121.140 119.914 0.097 0.000 2.295 44 V HA -0.205 3.915 4.120 0.000 0.000 0.246 44 V C 2.635 178.664 176.094 -0.109 0.000 1.049 44 V CA 1.106 63.453 62.300 0.079 0.000 1.024 44 V CB -0.518 31.363 31.823 0.097 0.000 0.648 44 V HN 0.218 nan 8.190 nan 0.000 0.447 45 L N 0.134 121.244 121.223 -0.187 0.000 2.083 45 L HA -0.216 4.124 4.340 0.000 0.000 0.209 45 L C 2.373 179.148 176.870 -0.157 0.000 1.083 45 L CA 2.072 56.797 54.840 -0.191 0.000 0.752 45 L CB -0.683 41.192 42.059 -0.307 0.000 0.899 45 L HN 0.433 nan 8.230 nan 0.000 0.433 46 D N -0.170 120.133 120.400 -0.162 0.000 2.097 46 D HA -0.153 4.487 4.640 0.000 0.000 0.197 46 D C 2.129 178.294 176.300 -0.225 0.000 0.984 46 D CA 1.040 54.945 54.000 -0.159 0.000 0.826 46 D CB 0.182 40.902 40.800 -0.133 0.000 0.973 46 D HN -0.004 nan 8.370 nan 0.000 0.460 47 V N 0.621 120.328 119.914 -0.345 0.000 2.343 47 V HA -0.212 3.908 4.120 0.000 0.000 0.247 47 V C 2.549 178.450 176.094 -0.323 0.000 1.051 47 V CA 1.360 63.361 62.300 -0.499 0.000 1.036 47 V CB -0.461 30.734 31.823 -1.046 0.000 0.654 47 V HN 0.319 nan 8.190 nan 0.000 0.451 48 I N 0.930 121.360 120.570 -0.234 0.000 2.208 48 I HA -0.215 3.955 4.170 0.000 0.000 0.245 48 I C 2.544 178.594 176.117 -0.112 0.000 1.097 48 I CA 1.844 63.060 61.300 -0.141 0.000 1.363 48 I CB -0.887 37.066 38.000 -0.079 0.000 1.051 48 I HN 0.426 nan 8.210 nan 0.000 0.413 49 G N -0.223 108.509 108.800 -0.114 0.000 2.443 49 G HA2 -0.202 3.758 3.960 0.000 0.000 0.219 49 G HA3 -0.202 3.758 3.960 0.000 0.000 0.219 49 G C 1.553 176.398 174.900 -0.093 0.000 1.131 49 G CA 0.277 45.325 45.100 -0.086 0.000 0.775 49 G HN 0.426 nan 8.290 nan 0.000 0.547 50 Q N -0.172 119.551 119.800 -0.128 0.000 2.049 50 Q HA -0.034 4.306 4.340 0.000 0.000 0.198 50 Q C 2.847 178.782 176.000 -0.107 0.000 0.971 50 Q CA 1.712 57.441 55.803 -0.124 0.000 0.833 50 Q CB -0.201 28.438 28.738 -0.165 0.000 0.896 50 Q HN 0.531 nan 8.270 nan 0.000 0.434 51 V N -1.990 117.852 119.914 -0.120 0.000 3.052 51 V HA 0.074 4.194 4.120 0.000 0.000 0.254 51 V C 0.848 176.905 176.094 -0.063 0.000 1.100 51 V CA 0.403 62.646 62.300 -0.094 0.000 1.112 51 V CB 0.076 31.834 31.823 -0.108 0.000 0.738 51 V HN 0.182 nan 8.190 nan 0.000 0.469 52 L N 2.729 123.917 121.223 -0.058 0.000 2.637 52 L HA 0.601 4.941 4.340 0.000 0.000 0.241 52 L C -1.669 175.183 176.870 -0.031 0.000 1.398 52 L CA -1.611 53.209 54.840 -0.033 0.000 0.895 52 L CB 1.226 43.273 42.059 -0.021 0.000 1.183 52 L HN 0.020 nan 8.230 nan 0.000 0.497 53 P HA 0.010 nan 4.420 nan 0.000 0.231 53 P C 0.287 177.574 177.300 -0.021 0.000 1.168 53 P CA 0.809 63.889 63.100 -0.033 0.000 0.779 53 P CB 0.554 32.233 31.700 -0.036 0.000 0.844 54 E N -0.455 119.737 120.200 -0.014 0.000 2.501 54 E HA 0.348 4.698 4.350 0.000 0.000 0.200 54 E C 0.648 177.246 176.600 -0.002 0.000 1.016 54 E CA -0.325 56.070 56.400 -0.008 0.000 0.921 54 E CB 0.566 30.262 29.700 -0.006 0.000 1.034 54 E HN 0.190 nan 8.360 nan 0.000 0.468 55 A N 0.174 122.993 122.820 -0.001 0.000 2.313 55 A HA 0.721 5.041 4.320 0.000 0.000 0.323 55 A C -0.083 177.503 177.584 0.004 0.000 1.133 55 A CA -0.439 51.602 52.037 0.006 0.000 0.847 55 A CB 1.119 20.127 19.000 0.014 0.000 1.308 55 A HN -0.018 nan 8.150 nan 0.000 0.475 56 T N 1.352 115.912 114.554 0.010 0.000 2.797 56 T HA 0.604 4.954 4.350 0.000 0.000 0.279 56 T C -0.594 174.120 174.700 0.023 0.000 0.991 56 T CA -0.118 61.988 62.100 0.010 0.000 0.979 56 T CB 1.284 70.159 68.868 0.010 0.000 0.943 56 T HN 0.546 nan 8.240 nan 0.000 0.444 57 T N 1.941 116.509 114.554 0.023 0.000 2.809 57 T HA 0.399 4.749 4.350 0.000 0.000 0.284 57 T C 1.295 176.025 174.700 0.049 0.000 0.992 57 T CA -0.679 61.449 62.100 0.047 0.000 0.957 57 T CB 1.288 70.186 68.868 0.049 0.000 0.942 57 T HN 0.771 nan 8.240 nan 0.000 0.439 58 T N -0.130 114.470 114.554 0.077 0.000 3.014 58 T HA 0.652 5.002 4.350 0.000 0.000 0.250 58 T C 0.635 175.445 174.700 0.182 0.000 1.060 58 T CA 0.190 62.350 62.100 0.100 0.000 1.040 58 T CB 0.348 69.268 68.868 0.087 0.000 0.971 58 T HN 0.703 nan 8.240 nan 0.000 0.497 59 A N 0.826 123.755 122.820 0.181 0.000 2.557 59 A HA 0.787 5.107 4.320 0.000 0.000 0.292 59 A C -1.705 176.034 177.584 0.258 0.000 1.139 59 A CA -1.219 50.942 52.037 0.207 0.000 0.665 59 A CB 0.878 19.935 19.000 0.095 0.000 1.285 59 A HN 0.664 nan 8.150 nan 0.000 0.433 60 F N -1.617 118.479 119.950 0.243 0.000 2.685 60 F HA 0.861 5.387 4.527 -0.000 0.000 0.315 60 F C -0.673 175.273 175.800 0.242 0.000 1.126 60 F CA -0.818 57.311 58.000 0.215 0.000 0.950 60 F CB 1.040 40.156 39.000 0.193 0.000 1.360 60 F HN 0.580 nan 8.300 nan 0.000 0.469 61 E N 0.344 120.859 120.200 0.525 0.000 2.244 61 E HA 0.517 4.867 4.350 0.000 0.000 0.266 61 E C -1.784 175.230 176.600 0.691 0.000 0.914 61 E CA -0.996 55.655 56.400 0.417 0.000 0.794 61 E CB 2.743 32.575 29.700 0.221 0.000 1.210 61 E HN 0.704 nan 8.360 nan 0.000 0.414 62 Y N -1.735 118.785 120.300 0.367 0.000 2.634 62 Y HA 0.598 5.148 4.550 0.000 0.000 0.340 62 Y C -0.721 175.329 175.900 0.249 0.000 1.058 62 Y CA -1.291 57.032 58.100 0.372 0.000 1.081 62 Y CB 1.152 39.790 38.460 0.298 0.000 1.295 62 Y HN 0.287 nan 8.280 nan 0.000 0.487 63 E N 2.202 122.624 120.200 0.370 0.000 2.174 63 E HA 0.165 4.515 4.350 0.000 0.000 0.282 63 E C -1.019 175.706 176.600 0.210 0.000 0.992 63 E CA -0.817 55.676 56.400 0.156 0.000 0.803 63 E CB 0.984 30.801 29.700 0.195 0.000 1.090 63 E HN 0.676 nan 8.360 nan 0.000 0.396 64 D N 2.290 122.662 120.400 -0.046 0.000 2.506 64 D HA -0.075 4.565 4.640 0.000 0.000 0.272 64 D C 1.021 177.312 176.300 -0.016 0.000 1.214 64 D CA -0.330 53.580 54.000 -0.152 0.000 1.067 64 D CB 0.463 41.054 40.800 -0.349 0.000 1.117 64 D HN 0.458 nan 8.370 nan 0.000 0.578 65 E N -0.291 119.845 120.200 -0.108 0.000 2.333 65 E HA -0.198 4.152 4.350 0.000 0.000 0.198 65 E C 0.047 176.673 176.600 0.044 0.000 1.007 65 E CA 0.958 57.420 56.400 0.104 0.000 0.845 65 E CB -0.332 29.454 29.700 0.143 0.000 0.766 65 E HN 0.413 nan 8.360 nan 0.000 0.507 66 D N 0.521 120.910 120.400 -0.019 0.000 2.339 66 D HA 0.119 4.759 4.640 0.000 0.000 0.217 66 D C 1.069 177.360 176.300 -0.014 0.000 1.050 66 D CA 0.901 54.890 54.000 -0.019 0.000 0.856 66 D CB 0.467 41.239 40.800 -0.047 0.000 0.922 66 D HN 0.432 nan 8.370 nan 0.000 0.518 67 G N 1.361 110.160 108.800 -0.000 0.000 2.148 67 G HA2 -0.238 3.722 3.960 0.000 0.000 0.254 67 G HA3 -0.238 3.722 3.960 0.000 0.000 0.254 67 G C -0.213 174.662 174.900 -0.042 0.000 0.981 67 G CA -0.072 45.029 45.100 0.001 0.000 0.670 67 G HN 0.207 nan 8.290 nan 0.000 0.528 68 D N 0.232 120.585 120.400 -0.078 0.000 2.255 68 D HA 0.442 5.082 4.640 0.000 0.000 0.249 68 D C 0.839 177.043 176.300 -0.161 0.000 1.078 68 D CA -0.367 53.565 54.000 -0.114 0.000 0.896 68 D CB 0.590 41.314 40.800 -0.127 0.000 1.194 68 D HN 0.071 nan 8.370 nan 0.000 0.429 69 R N 2.031 122.432 120.500 -0.164 0.000 2.296 69 R HA 0.254 4.594 4.340 0.000 0.000 0.323 69 R C -0.253 175.906 176.300 -0.235 0.000 1.067 69 R CA -0.423 55.562 56.100 -0.192 0.000 0.946 69 R CB 0.423 30.619 30.300 -0.174 0.000 0.991 69 R HN 0.358 nan 8.270 nan 0.000 0.448 70 I N 2.869 123.208 120.570 -0.385 0.000 2.354 70 I HA 0.187 4.357 4.170 0.000 0.000 0.292 70 I C 0.642 176.593 176.117 -0.277 0.000 0.989 70 I CA -0.545 60.488 61.300 -0.446 0.000 1.188 70 I CB 1.466 38.927 38.000 -0.899 0.000 1.342 70 I HN 0.312 nan 8.210 nan 0.000 0.457 71 T N 5.717 120.175 114.554 -0.159 0.000 2.856 71 T HA 0.498 4.848 4.350 0.000 0.000 0.292 71 T C 0.146 174.766 174.700 -0.134 0.000 0.980 71 T CA -0.352 61.684 62.100 -0.106 0.000 1.091 71 T CB 1.617 70.435 68.868 -0.084 0.000 0.936 71 T HN 0.274 nan 8.240 nan 0.000 0.503 72 V N 4.675 124.434 119.914 -0.258 0.000 2.448 72 V HA 0.458 4.578 4.120 0.000 0.000 0.295 72 V C 0.653 176.467 176.094 -0.467 0.000 1.025 72 V CA -0.679 61.394 62.300 -0.379 0.000 0.859 72 V CB 1.575 33.066 31.823 -0.553 0.000 0.988 72 V HN 0.846 nan 8.190 nan 0.000 0.431 73 R N 2.255 122.429 120.500 -0.543 0.000 2.566 73 R HA 0.332 4.672 4.340 0.000 0.000 0.388 73 R C 0.116 175.797 176.300 -1.032 0.000 0.989 73 R CA 0.111 55.847 56.100 -0.607 0.000 1.164 73 R CB 1.189 31.350 30.300 -0.232 0.000 1.459 73 R HN 0.768 nan 8.270 nan 0.000 0.553 74 S N -1.618 113.345 115.700 -1.229 0.000 2.587 74 S HA 0.209 4.679 4.470 0.000 0.000 0.269 74 S C -0.282 174.023 174.600 -0.491 0.000 1.154 74 S CA -0.909 56.841 58.200 -0.749 0.000 0.824 74 S CB 1.818 64.821 63.200 -0.329 0.000 1.118 74 S HN -0.115 nan 8.310 nan 0.000 0.462 75 D N 0.932 121.231 120.400 -0.168 0.000 2.178 75 D HA -0.100 4.540 4.640 0.000 0.000 0.201 75 D C 1.523 177.815 176.300 -0.014 0.000 0.980 75 D CA 1.412 55.413 54.000 0.003 0.000 0.842 75 D CB 0.011 40.854 40.800 0.073 0.000 0.948 75 D HN 0.804 nan 8.370 nan 0.000 0.472 76 E N 0.883 121.056 120.200 -0.045 0.000 2.077 76 E HA -0.192 4.158 4.350 0.000 0.000 0.193 76 E C 1.731 178.313 176.600 -0.030 0.000 0.989 76 E CA 0.976 57.360 56.400 -0.027 0.000 0.800 76 E CB 0.186 29.865 29.700 -0.035 0.000 0.746 76 E HN 0.299 nan 8.360 nan 0.000 0.452 77 E N -0.278 119.876 120.200 -0.076 0.000 2.106 77 E HA -0.168 4.182 4.350 0.000 0.000 0.192 77 E C 2.171 178.768 176.600 -0.005 0.000 0.984 77 E CA 0.858 57.226 56.400 -0.053 0.000 0.806 77 E CB -0.010 29.613 29.700 -0.129 0.000 0.750 77 E HN 0.303 nan 8.360 nan 0.000 0.458 78 M N 0.884 120.480 119.600 -0.006 0.000 2.080 78 M HA -0.205 4.275 4.480 0.000 0.000 0.260 78 M C 2.024 178.339 176.300 0.025 0.000 1.068 78 M CA 1.677 57.021 55.300 0.074 0.000 1.109 78 M CB -0.656 32.038 32.600 0.157 0.000 1.342 78 M HN 0.010 nan 8.290 nan 0.000 0.405 79 K N -0.098 120.320 120.400 0.030 0.000 2.057 79 K HA -0.100 4.220 4.320 0.000 0.000 0.207 79 K C 2.078 178.690 176.600 0.019 0.000 1.049 79 K CA 1.536 57.841 56.287 0.031 0.000 0.931 79 K CB -0.293 32.234 32.500 0.045 0.000 0.714 79 K HN 0.318 nan 8.250 nan 0.000 0.440 80 A N 1.504 124.340 122.820 0.027 0.000 1.902 80 A HA -0.179 4.141 4.320 0.000 0.000 0.217 80 A C 2.121 179.733 177.584 0.046 0.000 1.181 80 A CA 1.464 53.532 52.037 0.052 0.000 0.623 80 A CB -0.463 18.576 19.000 0.065 0.000 0.818 80 A HN 0.319 nan 8.150 nan 0.000 0.443 81 M N -0.493 119.080 119.600 -0.046 0.000 2.067 81 M HA -0.114 4.366 4.480 0.000 0.000 0.260 81 M C 1.972 178.143 176.300 -0.215 0.000 1.069 81 M CA 1.759 56.876 55.300 -0.306 0.000 1.117 81 M CB -0.305 31.925 32.600 -0.617 0.000 1.334 81 M HN 0.406 nan 8.290 nan 0.000 0.407 82 L N -0.587 120.495 121.223 -0.235 0.000 2.042 82 L HA -0.220 4.120 4.340 0.000 0.000 0.210 82 L C 2.749 179.319 176.870 -0.499 0.000 1.076 82 L CA 1.580 56.145 54.840 -0.458 0.000 0.749 82 L CB -0.868 40.956 42.059 -0.392 0.000 0.893 82 L HN 0.439 nan 8.230 nan 0.000 0.432 83 S N -0.723 114.899 115.700 -0.130 0.000 2.356 83 S HA -0.276 4.194 4.470 0.000 0.000 0.223 83 S C 2.119 176.756 174.600 0.061 0.000 1.032 83 S CA 1.435 59.658 58.200 0.038 0.000 1.005 83 S CB -0.418 62.838 63.200 0.093 0.000 0.867 83 S HN 0.509 nan 8.310 nan 0.000 0.449 84 Y N 0.836 121.118 120.300 -0.031 0.000 2.145 84 Y HA -0.165 4.385 4.550 -0.000 0.000 0.286 84 Y C 2.101 178.006 175.900 0.010 0.000 1.145 84 Y CA 1.981 60.090 58.100 0.015 0.000 1.148 84 Y CB -1.179 37.320 38.460 0.065 0.000 0.981 84 Y HN 0.446 nan 8.280 nan 0.000 0.507 85 Y N -0.013 120.022 120.300 -0.442 0.000 2.097 85 Y HA -0.327 4.223 4.550 0.000 0.000 0.282 85 Y C 2.100 177.834 175.900 -0.277 0.000 1.152 85 Y CA 2.140 59.941 58.100 -0.499 0.000 1.136 85 Y CB -1.183 37.017 38.460 -0.435 0.000 0.975 85 Y HN 0.209 nan 8.280 nan 0.000 0.498 86 Y N -0.268 119.898 120.300 -0.223 0.000 2.207 86 Y HA -0.211 4.339 4.550 0.000 0.000 0.287 86 Y C 2.861 178.608 175.900 -0.255 0.000 1.156 86 Y CA 1.334 59.288 58.100 -0.243 0.000 1.182 86 Y CB -1.281 37.135 38.460 -0.073 0.000 0.979 86 Y HN 0.105 nan 8.280 nan 0.000 0.521 87 S N -0.855 114.812 115.700 -0.056 0.000 2.383 87 S HA -0.147 4.323 4.470 0.000 0.000 0.227 87 S C 2.068 176.570 174.600 -0.163 0.000 1.026 87 S CA 1.617 59.769 58.200 -0.079 0.000 0.981 87 S CB -0.520 62.668 63.200 -0.020 0.000 0.818 87 S HN 0.517 nan 8.310 nan 0.000 0.472 88 T N 2.134 116.505 114.554 -0.305 0.000 2.737 88 T HA -0.036 4.314 4.350 0.000 0.000 0.265 88 T C 1.980 176.511 174.700 -0.283 0.000 1.038 88 T CA 1.140 63.056 62.100 -0.307 0.000 1.144 88 T CB -0.470 68.137 68.868 -0.436 0.000 0.866 88 T HN 0.189 nan 8.240 nan 0.000 0.434 89 V N 1.720 121.389 119.914 -0.408 0.000 2.332 89 V HA -0.213 3.907 4.120 0.000 0.000 0.248 89 V C 2.469 178.454 176.094 -0.181 0.000 1.055 89 V CA 1.846 63.946 62.300 -0.333 0.000 1.038 89 V CB -0.635 30.920 31.823 -0.446 0.000 0.651 89 V HN 0.462 nan 8.190 nan 0.000 0.450 90 M N -0.217 119.293 119.600 -0.149 0.000 2.117 90 M HA -0.235 4.245 4.480 0.000 0.000 0.262 90 M C 2.282 178.532 176.300 -0.083 0.000 1.065 90 M CA 2.283 57.524 55.300 -0.098 0.000 1.114 90 M CB -0.207 32.341 32.600 -0.086 0.000 1.361 90 M HN 0.476 nan 8.290 nan 0.000 0.408 91 E N -0.079 120.068 120.200 -0.088 0.000 2.058 91 E HA -0.293 4.057 4.350 0.000 0.000 0.194 91 E C 1.857 178.423 176.600 -0.057 0.000 0.997 91 E CA 1.994 58.355 56.400 -0.065 0.000 0.801 91 E CB -0.102 29.561 29.700 -0.060 0.000 0.746 91 E HN 0.665 nan 8.360 nan 0.000 0.450 92 Q N -0.148 119.609 119.800 -0.071 0.000 2.123 92 Q HA -0.159 4.181 4.340 0.000 0.000 0.199 92 Q C 2.343 178.314 176.000 -0.047 0.000 0.966 92 Q CA 1.284 57.053 55.803 -0.056 0.000 0.845 92 Q CB -0.018 28.680 28.738 -0.067 0.000 0.907 92 Q HN 0.381 nan 8.270 nan 0.000 0.439 93 Q N -0.020 119.745 119.800 -0.057 0.000 2.096 93 Q HA -0.157 4.183 4.340 0.000 0.000 0.204 93 Q C 2.068 178.050 176.000 -0.030 0.000 0.982 93 Q CA 1.491 57.268 55.803 -0.043 0.000 0.850 93 Q CB 0.003 28.712 28.738 -0.048 0.000 0.901 93 Q HN 0.225 nan 8.270 nan 0.000 0.422 94 V N 1.726 121.622 119.914 -0.031 0.000 3.078 94 V HA -0.159 3.961 4.120 0.000 0.000 0.265 94 V C 0.875 176.958 176.094 -0.018 0.000 1.122 94 V CA 1.250 63.536 62.300 -0.022 0.000 1.141 94 V CB -0.310 31.498 31.823 -0.025 0.000 0.735 94 V HN 0.388 nan 8.190 nan 0.000 0.498 95 N N -0.245 118.443 118.700 -0.020 0.000 2.184 95 N HA 0.191 4.931 4.740 0.000 0.000 0.206 95 N C 1.513 177.016 175.510 -0.012 0.000 1.151 95 N CA 0.828 53.869 53.050 -0.014 0.000 0.878 95 N CB 1.088 39.567 38.487 -0.015 0.000 1.014 95 N HN 0.442 nan 8.380 nan 0.000 0.512 96 G N 1.325 110.116 108.800 -0.014 0.000 2.179 96 G HA2 -0.315 3.645 3.960 0.000 0.000 0.257 96 G HA3 -0.315 3.645 3.960 0.000 0.000 0.257 96 G C -0.036 174.858 174.900 -0.010 0.000 1.010 96 G CA 0.151 45.244 45.100 -0.011 0.000 0.736 96 G HN 0.381 nan 8.290 nan 0.000 0.513 97 Q N -0.994 118.798 119.800 -0.013 0.000 2.417 97 Q HA 0.643 4.983 4.340 0.000 0.000 0.241 97 Q C 1.121 177.115 176.000 -0.010 0.000 1.008 97 Q CA 0.023 55.820 55.803 -0.010 0.000 0.901 97 Q CB 0.790 29.520 28.738 -0.012 0.000 1.259 97 Q HN 0.987 nan 8.270 nan 0.000 0.489 98 L N 1.978 123.200 121.223 -0.002 0.000 2.455 98 L HA 0.147 4.487 4.340 0.000 0.000 0.272 98 L C 0.152 177.022 176.870 -0.000 0.000 1.174 98 L CA -0.211 54.630 54.840 0.002 0.000 0.869 98 L CB -0.431 41.634 42.059 0.010 0.000 1.130 98 L HN 0.479 nan 8.230 nan 0.000 0.474 99 I N 2.709 123.279 120.570 -0.000 0.000 2.342 99 I HA 0.475 4.645 4.170 0.000 0.000 0.291 99 I C 0.388 176.527 176.117 0.037 0.000 1.010 99 I CA -0.769 60.532 61.300 0.001 0.000 1.308 99 I CB 1.072 39.066 38.000 -0.009 0.000 1.400 99 I HN 0.700 nan 8.210 nan 0.000 0.488 100 E N 7.430 127.668 120.200 0.064 0.000 2.222 100 E HA 0.487 4.837 4.350 0.000 0.000 0.272 100 E C -2.167 174.534 176.600 0.169 0.000 0.982 100 E CA -1.776 54.679 56.400 0.093 0.000 0.842 100 E CB 0.716 30.467 29.700 0.086 0.000 1.144 100 E HN 0.325 nan 8.360 nan 0.000 0.397 101 P HA 0.054 nan 4.420 nan 0.000 0.273 101 P C -0.194 177.074 177.300 -0.055 0.000 1.250 101 P CA -0.638 62.486 63.100 0.039 0.000 0.793 101 P CB 0.575 32.255 31.700 -0.034 0.000 1.011 102 L N 1.383 122.359 121.223 -0.411 0.000 2.325 102 L HA 0.213 4.553 4.340 0.000 0.000 0.284 102 L C 0.255 176.941 176.870 -0.306 0.000 1.089 102 L CA 0.032 54.505 54.840 -0.611 0.000 0.836 102 L CB -0.702 40.646 42.059 -1.185 0.000 1.184 102 L HN 0.363 nan 8.230 nan 0.000 0.444 103 Q N 5.684 125.391 119.800 -0.155 0.000 2.278 103 Q HA 0.615 4.955 4.340 0.000 0.000 0.257 103 Q C -0.836 175.036 176.000 -0.213 0.000 0.928 103 Q CA -0.532 55.150 55.803 -0.201 0.000 0.932 103 Q CB 1.118 29.770 28.738 -0.142 0.000 1.221 103 Q HN 0.781 nan 8.270 nan 0.000 0.434 104 I N -0.262 120.084 120.570 -0.373 0.000 2.740 104 I HA 0.616 4.786 4.170 0.000 0.000 0.303 104 I C -1.413 174.413 176.117 -0.485 0.000 1.044 104 I CA -1.198 59.959 61.300 -0.237 0.000 1.064 104 I CB 1.766 39.629 38.000 -0.228 0.000 1.249 104 I HN 0.449 nan 8.210 nan 0.000 0.433 105 F N 3.238 123.293 119.950 0.175 0.000 2.500 105 F HA 0.558 5.085 4.527 -0.000 0.000 0.349 105 F C -2.437 173.477 175.800 0.189 0.000 1.127 105 F CA -2.341 55.743 58.000 0.141 0.000 0.998 105 F CB 1.423 40.496 39.000 0.122 0.000 1.237 105 F HN 0.203 nan 8.300 nan 0.000 0.439 106 P HA 0.097 nan 4.420 nan 0.000 0.267 106 P C -0.528 176.902 177.300 0.216 0.000 1.200 106 P CA -0.214 63.026 63.100 0.233 0.000 0.772 106 P CB 0.738 32.513 31.700 0.125 0.000 0.855 107 R N 2.280 122.899 120.500 0.197 0.000 2.532 107 R HA 0.614 4.954 4.340 0.000 0.000 0.297 107 R C -0.239 176.123 176.300 0.103 0.000 0.984 107 R CA -0.735 55.448 56.100 0.139 0.000 0.884 107 R CB 1.769 32.149 30.300 0.134 0.000 1.182 107 R HN 0.581 nan 8.270 nan 0.000 0.442 108 A N 0.000 122.864 122.820 0.074 0.000 2.254 108 A HA 0.000 4.320 4.320 0.000 0.000 0.244 108 A CA 0.000 52.070 52.037 0.055 0.000 0.836 108 A CB 0.000 19.024 19.000 0.040 0.000 0.831 108 A HN 0.000 nan 8.150 nan 0.000 0.486