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 3fex_1_B DATA FIRST_RESID 35 DATA SEQUENCE LLKKSCTLYV GNLSFYTTEE QIYELFSKSG DIKKIIMGLD XXXXTACGFC DATA SEQUENCE FVEYYSRADA ENAMRYINGT RLDDRIIRTD WDAG 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 35 L HA 0.000 nan 4.340 nan 0.000 0.249 35 L C 0.000 176.835 176.870 -0.059 0.000 1.165 35 L CA 0.000 54.819 54.840 -0.035 0.000 0.813 35 L CB 0.000 42.054 42.059 -0.009 0.000 0.961 36 L N 0.776 121.956 121.223 -0.072 0.000 2.353 36 L HA -0.124 4.216 4.340 -0.001 0.000 0.220 36 L C 1.807 178.480 176.870 -0.329 0.000 1.133 36 L CA 1.032 55.792 54.840 -0.133 0.000 0.798 36 L CB -0.496 41.513 42.059 -0.084 0.000 0.922 36 L HN 0.143 nan 8.230 nan 0.000 0.445 37 K N 1.568 121.821 120.400 -0.245 0.000 2.522 37 K HA -0.048 4.272 4.320 -0.001 0.000 0.194 37 K C 0.940 177.399 176.600 -0.235 0.000 1.026 37 K CA 0.435 56.558 56.287 -0.274 0.000 1.119 37 K CB 0.020 32.417 32.500 -0.172 0.000 0.856 37 K HN 0.408 nan 8.250 nan 0.000 0.513 38 K N -2.610 117.665 120.400 -0.208 0.000 2.652 38 K HA 0.124 4.444 4.320 -0.001 0.000 0.169 38 K C -0.442 176.114 176.600 -0.073 0.000 1.238 38 K CA -0.321 55.890 56.287 -0.126 0.000 1.147 38 K CB 0.021 32.477 32.500 -0.074 0.000 0.985 38 K HN -0.045 nan 8.250 nan 0.000 0.508 39 S N 0.437 116.087 115.700 -0.084 0.000 2.585 39 S HA 0.371 4.841 4.470 -0.001 0.000 0.277 39 S C 0.088 174.787 174.600 0.164 0.000 1.241 39 S CA -0.471 57.759 58.200 0.051 0.000 1.041 39 S CB 0.920 64.186 63.200 0.110 0.000 0.987 39 S HN 0.421 nan 8.310 nan 0.000 0.512 40 C N 3.317 122.732 119.300 0.191 0.000 2.534 40 C HA 0.570 5.030 4.460 -0.001 0.000 0.285 40 C C 0.380 175.533 174.990 0.271 0.000 1.505 40 C CA -0.661 58.509 59.018 0.253 0.000 1.715 40 C CB -1.547 26.303 27.740 0.183 0.000 2.935 40 C HN 0.851 nan 8.230 nan 0.000 0.540 41 T N 0.856 115.593 114.554 0.305 0.000 2.956 41 T HA 0.673 5.022 4.350 -0.001 0.000 0.312 41 T C -1.473 173.374 174.700 0.246 0.000 1.151 41 T CA -0.289 61.962 62.100 0.250 0.000 1.024 41 T CB 0.822 69.805 68.868 0.191 0.000 1.140 41 T HN 0.268 nan 8.240 nan 0.000 0.473 42 L N 4.147 125.460 121.223 0.149 0.000 2.365 42 L HA 0.495 4.835 4.340 -0.001 0.000 0.273 42 L C -0.983 175.890 176.870 0.006 0.000 1.000 42 L CA -1.289 53.569 54.840 0.030 0.000 0.819 42 L CB 2.017 44.030 42.059 -0.077 0.000 1.284 42 L HN 0.775 nan 8.230 nan 0.000 0.418 43 Y N 3.537 123.766 120.300 -0.118 0.000 2.486 43 Y HA 0.348 4.898 4.550 -0.001 0.000 0.348 43 Y C -0.393 175.365 175.900 -0.236 0.000 1.000 43 Y CA -0.450 57.472 58.100 -0.296 0.000 1.253 43 Y CB 0.871 39.179 38.460 -0.253 0.000 1.140 43 Y HN 0.241 nan 8.280 nan 0.000 0.526 44 V N 7.318 126.903 119.914 -0.549 0.000 2.364 44 V HA 0.588 4.707 4.120 -0.001 0.000 0.272 44 V C 0.576 176.454 176.094 -0.360 0.000 1.036 44 V CA -0.028 62.090 62.300 -0.303 0.000 0.880 44 V CB 0.656 32.316 31.823 -0.272 0.000 0.991 44 V HN 0.964 nan 8.190 nan 0.000 0.460 45 G N 2.690 111.450 108.800 -0.065 0.000 2.685 45 G HA2 0.512 4.471 3.960 -0.001 0.000 0.298 45 G HA3 0.512 4.471 3.960 -0.001 0.000 0.298 45 G C 0.001 174.906 174.900 0.008 0.000 1.277 45 G CA -0.843 44.276 45.100 0.033 0.000 0.986 45 G HN 0.750 nan 8.290 nan 0.000 0.487 46 N N -1.799 116.896 118.700 -0.009 0.000 2.756 46 N HA -0.156 4.584 4.740 -0.001 0.000 0.248 46 N C -0.437 175.024 175.510 -0.082 0.000 1.062 46 N CA 0.398 53.422 53.050 -0.044 0.000 0.696 46 N CB -1.354 37.127 38.487 -0.009 0.000 0.946 46 N HN 0.472 nan 8.380 nan 0.000 0.548 47 L N -0.125 121.009 121.223 -0.147 0.000 2.344 47 L HA 0.432 4.772 4.340 -0.001 0.000 0.272 47 L C 0.978 177.685 176.870 -0.273 0.000 1.035 47 L CA -0.897 53.849 54.840 -0.157 0.000 0.807 47 L CB 1.513 43.487 42.059 -0.141 0.000 1.237 47 L HN 0.214 nan 8.230 nan 0.000 0.442 48 S N 0.635 116.250 115.700 -0.141 0.000 2.552 48 S HA 0.050 4.520 4.470 -0.001 0.000 0.289 48 S C 0.811 175.313 174.600 -0.164 0.000 1.304 48 S CA -0.147 58.004 58.200 -0.082 0.000 1.063 48 S CB 0.113 63.359 63.200 0.077 0.000 0.848 48 S HN 0.379 nan 8.310 nan 0.000 0.499 49 F N 3.596 123.489 119.950 -0.094 0.000 2.722 49 F HA 0.082 4.609 4.527 -0.001 0.000 0.298 49 F C 0.836 176.400 175.800 -0.394 0.000 1.175 49 F CA 0.570 58.416 58.000 -0.257 0.000 1.462 49 F CB -0.306 38.480 39.000 -0.357 0.000 1.111 49 F HN 0.677 nan 8.300 nan 0.000 0.592 50 Y N -1.638 118.738 120.300 0.128 0.000 2.481 50 Y HA 0.153 4.702 4.550 -0.001 0.000 0.247 50 Y C 1.092 177.012 175.900 0.034 0.000 1.151 50 Y CA -0.420 57.727 58.100 0.077 0.000 1.238 50 Y CB -0.059 38.445 38.460 0.073 0.000 1.179 50 Y HN -0.334 nan 8.280 nan 0.000 0.524 51 T N 2.218 116.841 114.554 0.116 0.000 2.867 51 T HA 0.117 4.466 4.350 -0.001 0.000 0.297 51 T C 0.554 175.277 174.700 0.037 0.000 0.989 51 T CA 0.252 62.388 62.100 0.061 0.000 1.159 51 T CB 0.322 69.197 68.868 0.011 0.000 0.928 51 T HN 0.264 nan 8.240 nan 0.000 0.538 52 T N 0.269 114.854 114.554 0.051 0.000 2.943 52 T HA 0.384 4.733 4.350 -0.001 0.000 0.284 52 T C 1.244 175.970 174.700 0.042 0.000 1.015 52 T CA -1.059 61.066 62.100 0.041 0.000 1.042 52 T CB 1.684 70.583 68.868 0.051 0.000 1.055 52 T HN 0.621 nan 8.240 nan 0.000 0.500 53 E N 0.437 120.659 120.200 0.037 0.000 2.130 53 E HA -0.266 4.083 4.350 -0.001 0.000 0.196 53 E C 1.552 178.242 176.600 0.151 0.000 0.998 53 E CA 1.640 58.084 56.400 0.073 0.000 0.806 53 E CB -0.063 29.682 29.700 0.074 0.000 0.738 53 E HN 0.769 nan 8.360 nan 0.000 0.459 54 E N 0.613 120.876 120.200 0.105 0.000 2.049 54 E HA -0.242 4.108 4.350 -0.001 0.000 0.198 54 E C 2.167 178.847 176.600 0.133 0.000 1.007 54 E CA 1.880 58.338 56.400 0.097 0.000 0.809 54 E CB -0.135 29.588 29.700 0.039 0.000 0.749 54 E HN 0.376 nan 8.360 nan 0.000 0.450 55 Q N -0.174 119.687 119.800 0.103 0.000 2.002 55 Q HA -0.168 4.171 4.340 -0.001 0.000 0.204 55 Q C 2.164 178.252 176.000 0.147 0.000 0.988 55 Q CA 1.302 57.166 55.803 0.101 0.000 0.843 55 Q CB -0.248 28.534 28.738 0.074 0.000 0.908 55 Q HN 0.265 nan 8.270 nan 0.000 0.420 56 I N -0.018 120.647 120.570 0.157 0.000 2.185 56 I HA -0.308 3.862 4.170 -0.001 0.000 0.246 56 I C 2.138 178.418 176.117 0.271 0.000 1.088 56 I CA 1.676 63.115 61.300 0.232 0.000 1.347 56 I CB -1.146 36.900 38.000 0.077 0.000 1.041 56 I HN 0.248 nan 8.210 nan 0.000 0.415 57 Y N 1.496 121.856 120.300 0.100 0.000 2.089 57 Y HA -0.293 4.257 4.550 -0.001 0.000 0.282 57 Y C 2.785 178.742 175.900 0.093 0.000 1.139 57 Y CA 2.317 60.460 58.100 0.072 0.000 1.123 57 Y CB -0.458 38.017 38.460 0.024 0.000 0.980 57 Y HN 0.175 nan 8.280 nan 0.000 0.493 58 E N 0.080 120.444 120.200 0.273 0.000 2.130 58 E HA -0.237 4.112 4.350 -0.001 0.000 0.196 58 E C 1.952 178.624 176.600 0.120 0.000 0.998 58 E CA 1.545 58.043 56.400 0.163 0.000 0.806 58 E CB -0.620 29.140 29.700 0.100 0.000 0.738 58 E HN 0.402 nan 8.360 nan 0.000 0.459 59 L N -0.750 120.538 121.223 0.108 0.000 2.022 59 L HA 0.084 4.424 4.340 -0.001 0.000 0.204 59 L C 1.952 178.808 176.870 -0.024 0.000 1.076 59 L CA 1.712 56.548 54.840 -0.006 0.000 0.749 59 L CB -0.912 41.085 42.059 -0.104 0.000 0.903 59 L HN 0.173 nan 8.230 nan 0.000 0.439 60 F N -0.111 119.861 119.950 0.037 0.000 2.494 60 F HA -0.085 4.442 4.527 -0.001 0.000 0.298 60 F C 2.353 178.218 175.800 0.109 0.000 1.106 60 F CA 1.054 59.101 58.000 0.078 0.000 1.452 60 F CB -0.647 38.352 39.000 -0.003 0.000 1.085 60 F HN 0.081 nan 8.300 nan 0.000 0.569 61 S N -0.587 115.239 115.700 0.211 0.000 2.607 61 S HA -0.066 4.403 4.470 -0.001 0.000 0.224 61 S C 1.808 176.507 174.600 0.164 0.000 0.969 61 S CA 0.432 58.741 58.200 0.182 0.000 0.927 61 S CB -0.186 63.125 63.200 0.186 0.000 0.772 61 S HN 0.397 nan 8.310 nan 0.000 0.533 62 K N 1.434 121.915 120.400 0.135 0.000 2.243 62 K HA 0.041 4.361 4.320 -0.001 0.000 0.201 62 K C 1.250 177.913 176.600 0.105 0.000 1.051 62 K CA 0.956 57.294 56.287 0.084 0.000 0.970 62 K CB 0.066 32.582 32.500 0.025 0.000 0.755 62 K HN 0.336 nan 8.250 nan 0.000 0.465 63 S N 0.167 115.973 115.700 0.177 0.000 2.519 63 S HA 0.435 4.905 4.470 -0.001 0.000 0.245 63 S C 0.313 175.054 174.600 0.234 0.000 1.152 63 S CA -0.196 58.106 58.200 0.170 0.000 1.175 63 S CB 0.381 63.663 63.200 0.137 0.000 0.829 63 S HN 0.394 nan 8.310 nan 0.000 0.472 64 G N 0.940 109.883 108.800 0.238 0.000 2.462 64 G HA2 0.007 3.966 3.960 -0.001 0.000 0.685 64 G HA3 0.007 3.966 3.960 -0.001 0.000 0.685 64 G C -1.819 173.260 174.900 0.298 0.000 1.295 64 G CA -0.968 44.289 45.100 0.262 0.000 0.941 64 G HN 0.344 nan 8.290 nan 0.000 0.554 65 D N 0.160 120.714 120.400 0.257 0.000 2.304 65 D HA 0.559 5.199 4.640 -0.001 0.000 0.250 65 D C 1.063 177.513 176.300 0.250 0.000 1.107 65 D CA 0.126 54.252 54.000 0.211 0.000 0.885 65 D CB 1.170 42.039 40.800 0.116 0.000 1.192 65 D HN 0.552 nan 8.370 nan 0.000 0.436 66 I N 0.941 121.568 120.570 0.096 0.000 2.783 66 I HA 0.233 4.402 4.170 -0.001 0.000 0.312 66 I C 1.540 177.703 176.117 0.076 0.000 0.988 66 I CA -0.586 60.615 61.300 -0.164 0.000 1.182 66 I CB 1.454 39.179 38.000 -0.458 0.000 1.368 66 I HN 0.294 nan 8.210 nan 0.000 0.511 67 K N 1.371 121.662 120.400 -0.182 0.000 2.424 67 K HA 0.220 4.539 4.320 -0.001 0.000 0.200 67 K C -0.056 176.455 176.600 -0.149 0.000 1.279 67 K CA 0.194 56.347 56.287 -0.224 0.000 0.918 67 K CB 0.868 32.892 32.500 -0.793 0.000 1.287 67 K HN 0.483 nan 8.250 nan 0.000 0.502 68 K N 0.785 121.053 120.400 -0.221 0.000 2.557 68 K HA 0.437 4.756 4.320 -0.001 0.000 0.261 68 K C -1.934 174.533 176.600 -0.221 0.000 0.932 68 K CA -0.451 55.742 56.287 -0.157 0.000 0.829 68 K CB 1.479 33.902 32.500 -0.128 0.000 1.358 68 K HN 0.045 nan 8.250 nan 0.000 0.430 69 I N 5.204 125.677 120.570 -0.162 0.000 2.569 69 I HA 0.467 4.637 4.170 -0.001 0.000 0.290 69 I C -0.882 175.184 176.117 -0.085 0.000 1.088 69 I CA -0.850 60.341 61.300 -0.183 0.000 1.047 69 I CB 1.904 39.738 38.000 -0.276 0.000 1.237 69 I HN 0.492 nan 8.210 nan 0.000 0.421 70 I N 5.967 126.501 120.570 -0.060 0.000 2.476 70 I HA 0.334 4.503 4.170 -0.001 0.000 0.281 70 I C -0.161 175.904 176.117 -0.087 0.000 1.040 70 I CA -0.659 60.620 61.300 -0.034 0.000 1.094 70 I CB 1.432 39.436 38.000 0.006 0.000 1.219 70 I HN 0.368 nan 8.210 nan 0.000 0.450 71 M N 3.419 122.930 119.600 -0.147 0.000 2.232 71 M HA 0.282 4.761 4.480 -0.001 0.000 0.321 71 M C 0.741 176.815 176.300 -0.377 0.000 1.101 71 M CA 0.016 55.153 55.300 -0.272 0.000 1.181 71 M CB 0.409 32.897 32.600 -0.187 0.000 1.432 71 M HN 0.646 nan 8.290 nan 0.000 0.457 72 G N 1.757 110.129 108.800 -0.712 0.000 2.332 72 G HA2 0.606 4.566 3.960 -0.001 0.000 0.310 72 G HA3 0.606 4.566 3.960 -0.001 0.000 0.310 72 G C -0.731 173.994 174.900 -0.291 0.000 1.123 72 G CA -0.415 44.194 45.100 -0.817 0.000 0.873 72 G HN 0.507 nan 8.290 nan 0.000 0.460 73 L N 1.101 122.278 121.223 -0.078 0.000 2.563 73 L HA 0.684 5.024 4.340 -0.001 0.000 0.255 73 L C -0.294 176.622 176.870 0.076 0.000 1.444 73 L CA -0.880 53.962 54.840 0.004 0.000 1.526 73 L CB 0.777 42.832 42.059 -0.007 0.000 1.929 73 L HN 0.305 nan 8.230 nan 0.000 0.563 80 A N -0.646 122.187 122.820 0.020 0.000 2.521 80 A HA 0.510 4.830 4.320 -0.001 0.000 0.237 80 A C 1.415 179.097 177.584 0.163 0.000 1.087 80 A CA 0.227 52.289 52.037 0.042 0.000 0.777 80 A CB -0.193 18.829 19.000 0.037 0.000 1.035 80 A HN 1.529 nan 8.150 nan 0.000 0.510 81 C N -0.739 118.642 119.300 0.134 0.000 3.931 81 C HA 0.550 5.010 4.460 -0.001 0.000 0.378 81 C C 1.177 176.270 174.990 0.172 0.000 1.554 81 C CA 0.789 59.985 59.018 0.296 0.000 1.926 81 C CB -0.808 27.125 27.740 0.322 0.000 2.837 81 C HN 2.262 nan 8.230 nan 0.000 0.701 82 G N 1.658 110.358 108.800 -0.167 0.000 2.467 82 G HA2 -0.032 3.927 3.960 -0.001 0.000 0.242 82 G HA3 -0.032 3.927 3.960 -0.001 0.000 0.242 82 G C -0.388 174.486 174.900 -0.042 0.000 1.127 82 G CA 0.376 45.222 45.100 -0.422 0.000 0.924 82 G HN 1.606 nan 8.290 nan 0.000 0.499 83 F N -2.634 117.137 119.950 -0.299 0.000 3.174 83 F HA 0.685 5.212 4.527 -0.001 0.000 0.333 83 F C -0.284 175.273 175.800 -0.404 0.000 1.090 83 F CA -0.833 56.928 58.000 -0.398 0.000 0.853 83 F CB 0.180 38.881 39.000 -0.498 0.000 1.463 83 F HN 1.348 nan 8.300 nan 0.000 0.451 84 C N -0.520 118.430 119.300 -0.584 0.000 3.176 84 C HA 0.791 5.250 4.460 -0.001 0.000 0.343 84 C C -1.982 172.642 174.990 -0.609 0.000 1.332 84 C CA -1.335 57.341 59.018 -0.570 0.000 1.200 84 C CB 0.831 28.334 27.740 -0.395 0.000 1.440 84 C HN 1.025 nan 8.230 nan 0.000 0.458 85 F N 0.767 120.560 119.950 -0.261 0.000 2.450 85 F HA 0.713 5.240 4.527 -0.001 0.000 0.332 85 F C 0.250 175.882 175.800 -0.281 0.000 1.093 85 F CA -0.789 57.091 58.000 -0.200 0.000 1.003 85 F CB 2.150 41.098 39.000 -0.086 0.000 1.151 85 F HN 0.516 nan 8.300 nan 0.000 0.474 86 V N 2.178 122.016 119.914 -0.127 0.000 2.380 86 V HA 0.185 4.305 4.120 -0.001 0.000 0.272 86 V C -0.333 175.674 176.094 -0.146 0.000 1.011 86 V CA -0.872 61.247 62.300 -0.302 0.000 0.826 86 V CB 1.018 32.472 31.823 -0.615 0.000 1.040 86 V HN 0.761 nan 8.190 nan 0.000 0.441 87 E N 3.875 123.985 120.200 -0.149 0.000 2.180 87 E HA 0.305 4.654 4.350 -0.001 0.000 0.283 87 E C -0.999 175.496 176.600 -0.175 0.000 1.061 87 E CA -0.248 56.105 56.400 -0.078 0.000 0.861 87 E CB 0.579 30.215 29.700 -0.106 0.000 1.056 87 E HN 0.604 nan 8.360 nan 0.000 0.407 88 Y N 2.703 122.968 120.300 -0.059 0.000 2.356 88 Y HA 0.082 4.632 4.550 -0.000 0.000 0.341 88 Y C 0.671 176.526 175.900 -0.075 0.000 1.343 88 Y CA -0.362 57.734 58.100 -0.006 0.000 1.570 88 Y CB 0.464 38.980 38.460 0.094 0.000 1.558 88 Y HN 0.591 nan 8.280 nan 0.000 0.557 89 Y N -0.446 119.998 120.300 0.240 0.000 2.222 89 Y HA -0.011 4.538 4.550 -0.001 0.000 0.290 89 Y C 1.459 177.445 175.900 0.142 0.000 1.123 89 Y CA 0.805 58.993 58.100 0.148 0.000 1.120 89 Y CB -0.315 38.213 38.460 0.113 0.000 1.060 89 Y HN 0.475 nan 8.280 nan 0.000 0.508 90 S N 0.154 116.049 115.700 0.325 0.000 2.669 90 S HA 0.238 4.707 4.470 -0.001 0.000 0.270 90 S C 0.946 175.650 174.600 0.173 0.000 1.225 90 S CA -0.731 57.589 58.200 0.201 0.000 0.991 90 S CB 1.870 65.165 63.200 0.157 0.000 0.987 90 S HN 0.349 nan 8.310 nan 0.000 0.552 91 R N -0.134 120.440 120.500 0.122 0.000 2.173 91 R HA 0.169 4.508 4.340 -0.001 0.000 0.208 91 R C 2.244 178.612 176.300 0.113 0.000 1.035 91 R CA 0.842 57.015 56.100 0.121 0.000 1.004 91 R CB -0.829 29.501 30.300 0.051 0.000 0.917 91 R HN 0.826 nan 8.270 nan 0.000 0.462 92 A N 1.395 124.267 122.820 0.086 0.000 1.908 92 A HA -0.197 4.123 4.320 -0.001 0.000 0.218 92 A C 1.410 179.027 177.584 0.055 0.000 1.181 92 A CA 1.941 54.023 52.037 0.075 0.000 0.627 92 A CB -0.438 18.603 19.000 0.069 0.000 0.818 92 A HN 0.341 nan 8.150 nan 0.000 0.445 93 D N 0.050 120.473 120.400 0.037 0.000 2.144 93 D HA -0.010 4.629 4.640 -0.001 0.000 0.200 93 D C 2.157 178.232 176.300 -0.375 0.000 0.978 93 D CA 1.430 55.395 54.000 -0.058 0.000 0.833 93 D CB -0.452 40.408 40.800 0.100 0.000 0.961 93 D HN 0.447 nan 8.370 nan 0.000 0.470 94 A N 0.984 123.620 122.820 -0.306 0.000 1.930 94 A HA -0.178 4.141 4.320 -0.001 0.000 0.217 94 A C 2.045 179.552 177.584 -0.128 0.000 1.175 94 A CA 1.242 53.066 52.037 -0.354 0.000 0.627 94 A CB -0.422 18.663 19.000 0.141 0.000 0.815 94 A HN 0.188 nan 8.150 nan 0.000 0.443 95 E N 0.112 120.403 120.200 0.151 0.000 2.077 95 E HA -0.172 4.177 4.350 -0.001 0.000 0.193 95 E C 1.556 178.150 176.600 -0.010 0.000 0.989 95 E CA 1.124 57.642 56.400 0.196 0.000 0.800 95 E CB -0.229 29.593 29.700 0.203 0.000 0.746 95 E HN 0.521 nan 8.360 nan 0.000 0.452 96 N N 0.785 119.483 118.700 -0.004 0.000 2.289 96 N HA -0.107 4.632 4.740 -0.001 0.000 0.184 96 N C 1.472 176.994 175.510 0.020 0.000 1.016 96 N CA 1.100 54.193 53.050 0.072 0.000 0.872 96 N CB -0.185 38.415 38.487 0.189 0.000 0.973 96 N HN 0.135 nan 8.380 nan 0.000 0.433 97 A N 0.008 122.768 122.820 -0.100 0.000 2.119 97 A HA 0.062 4.381 4.320 -0.001 0.000 0.216 97 A C 1.961 179.466 177.584 -0.131 0.000 1.152 97 A CA 0.686 52.683 52.037 -0.068 0.000 0.708 97 A CB -0.078 18.905 19.000 -0.029 0.000 0.805 97 A HN 0.083 nan 8.150 nan 0.000 0.460 98 M N -1.115 118.347 119.600 -0.231 0.000 2.510 98 M HA 0.118 4.598 4.480 -0.001 0.000 0.256 98 M C 1.772 177.926 176.300 -0.244 0.000 1.132 98 M CA 0.833 55.974 55.300 -0.265 0.000 1.105 98 M CB -0.531 31.860 32.600 -0.347 0.000 1.375 98 M HN 0.413 nan 8.290 nan 0.000 0.477 99 R N -1.616 118.663 120.500 -0.368 0.000 2.225 99 R HA 0.060 4.400 4.340 -0.001 0.000 0.194 99 R C 1.049 176.926 176.300 -0.705 0.000 0.957 99 R CA 0.745 56.464 56.100 -0.635 0.000 1.042 99 R CB 0.422 30.102 30.300 -1.034 0.000 1.004 99 R HN 0.269 nan 8.270 nan 0.000 0.509 100 Y N -0.876 119.392 120.300 -0.054 0.000 2.769 100 Y HA 0.272 4.821 4.550 -0.001 0.000 0.266 100 Y C 1.793 177.637 175.900 -0.093 0.000 1.091 100 Y CA -0.423 57.641 58.100 -0.060 0.000 1.272 100 Y CB -0.021 38.409 38.460 -0.050 0.000 1.469 100 Y HN -0.206 nan 8.280 nan 0.000 0.475 101 I N 0.820 121.404 120.570 0.024 0.000 2.830 101 I HA -0.133 4.037 4.170 -0.001 0.000 0.263 101 I C 0.386 176.409 176.117 -0.157 0.000 1.230 101 I CA 0.603 61.815 61.300 -0.147 0.000 1.480 101 I CB -0.330 37.477 38.000 -0.321 0.000 1.095 101 I HN 0.157 nan 8.210 nan 0.000 0.455 102 N N 1.080 119.723 118.700 -0.096 0.000 2.499 102 N HA 0.244 4.984 4.740 -0.001 0.000 0.281 102 N C 0.766 176.239 175.510 -0.062 0.000 1.098 102 N CA 0.915 53.919 53.050 -0.076 0.000 0.979 102 N CB 1.313 39.741 38.487 -0.098 0.000 1.121 102 N HN 0.282 nan 8.380 nan 0.000 0.466 103 G N 1.369 110.143 108.800 -0.043 0.000 2.199 103 G HA2 -0.281 3.678 3.960 -0.001 0.000 0.254 103 G HA3 -0.281 3.678 3.960 -0.001 0.000 0.254 103 G C 0.280 175.165 174.900 -0.026 0.000 0.982 103 G CA 0.778 45.859 45.100 -0.031 0.000 0.632 103 G HN 0.935 nan 8.290 nan 0.000 0.529 104 T N -1.865 112.666 114.554 -0.038 0.000 2.847 104 T HA 0.672 5.021 4.350 -0.001 0.000 0.279 104 T C 0.257 174.936 174.700 -0.034 0.000 0.984 104 T CA -0.274 61.805 62.100 -0.035 0.000 0.988 104 T CB 2.291 71.130 68.868 -0.049 0.000 1.040 104 T HN 0.492 nan 8.240 nan 0.000 0.528 105 R N 0.087 120.571 120.500 -0.027 0.000 2.428 105 R HA 0.669 5.008 4.340 -0.001 0.000 0.294 105 R C -1.539 174.749 176.300 -0.021 0.000 1.000 105 R CA -0.880 55.209 56.100 -0.017 0.000 0.960 105 R CB 0.749 31.045 30.300 -0.008 0.000 1.076 105 R HN 0.576 nan 8.270 nan 0.000 0.475 106 L N 3.488 124.705 121.223 -0.011 0.000 2.505 106 L HA 0.292 4.632 4.340 -0.001 0.000 0.266 106 L C -1.199 175.679 176.870 0.013 0.000 0.954 106 L CA -0.072 54.766 54.840 -0.004 0.000 0.852 106 L CB 1.984 44.038 42.059 -0.008 0.000 1.282 106 L HN 0.819 nan 8.230 nan 0.000 0.403 107 D N 3.307 123.719 120.400 0.021 0.000 2.751 107 D HA -0.198 4.442 4.640 -0.001 0.000 0.233 107 D C -0.224 176.098 176.300 0.037 0.000 1.149 107 D CA 1.536 55.557 54.000 0.036 0.000 0.682 107 D CB -0.417 40.415 40.800 0.054 0.000 1.068 107 D HN 0.902 nan 8.370 nan 0.000 0.429 108 D N -1.229 119.186 120.400 0.025 0.000 2.945 108 D HA -0.224 4.416 4.640 -0.001 0.000 0.225 108 D C 0.255 176.571 176.300 0.026 0.000 1.158 108 D CA 1.039 55.054 54.000 0.025 0.000 0.805 108 D CB -0.687 40.132 40.800 0.032 0.000 1.098 108 D HN 0.566 nan 8.370 nan 0.000 0.426 109 R N -0.375 120.136 120.500 0.019 0.000 2.698 109 R HA 0.591 4.931 4.340 -0.001 0.000 0.275 109 R C 0.005 176.307 176.300 0.003 0.000 1.001 109 R CA -0.914 55.194 56.100 0.013 0.000 0.896 109 R CB 1.714 32.020 30.300 0.010 0.000 1.218 109 R HN -0.034 nan 8.270 nan 0.000 0.462 110 I N 3.907 124.478 120.570 0.002 0.000 2.396 110 I HA 0.192 4.362 4.170 -0.001 0.000 0.289 110 I C 0.535 176.650 176.117 -0.003 0.000 1.056 110 I CA -0.275 61.023 61.300 -0.004 0.000 1.365 110 I CB 0.558 38.557 38.000 -0.002 0.000 1.407 110 I HN 0.347 nan 8.210 nan 0.000 0.509 111 I N 6.967 127.533 120.570 -0.006 0.000 2.556 111 I HA 0.129 4.298 4.170 -0.001 0.000 0.284 111 I C 0.346 176.471 176.117 0.013 0.000 1.114 111 I CA -0.103 61.203 61.300 0.011 0.000 1.418 111 I CB 0.087 38.096 38.000 0.014 0.000 1.394 111 I HN 0.429 nan 8.210 nan 0.000 0.552 112 R N 4.738 125.254 120.500 0.027 0.000 2.320 112 R HA 0.351 4.690 4.340 -0.001 0.000 0.319 112 R C -0.573 175.755 176.300 0.048 0.000 0.969 112 R CA -0.566 55.549 56.100 0.025 0.000 0.857 112 R CB 1.403 31.718 30.300 0.024 0.000 1.160 112 R HN 0.708 nan 8.270 nan 0.000 0.491 113 T N -0.809 113.754 114.554 0.016 0.000 2.797 113 T HA 0.643 4.992 4.350 -0.001 0.000 0.279 113 T C -0.366 174.281 174.700 -0.088 0.000 0.991 113 T CA -0.862 61.236 62.100 -0.004 0.000 0.979 113 T CB 1.893 70.761 68.868 0.001 0.000 0.943 113 T HN 0.226 nan 8.240 nan 0.000 0.444 114 D N 1.024 121.391 120.400 -0.055 0.000 2.490 114 D HA 0.461 5.101 4.640 -0.001 0.000 0.232 114 D C -0.818 175.423 176.300 -0.098 0.000 1.053 114 D CA -0.530 53.409 54.000 -0.101 0.000 0.914 114 D CB 0.832 41.611 40.800 -0.035 0.000 1.431 114 D HN 0.642 nan 8.370 nan 0.000 0.483 115 W N 0.716 122.041 121.300 0.042 0.000 2.181 115 W HA 0.305 4.965 4.660 -0.001 0.000 0.335 115 W C 0.432 176.993 176.519 0.070 0.000 1.310 115 W CA 0.169 57.545 57.345 0.052 0.000 1.226 115 W CB 0.495 29.970 29.460 0.025 0.000 1.155 115 W HN 0.230 nan 8.180 nan 0.000 0.565 116 D N 0.825 121.455 120.400 0.384 0.000 2.419 116 D HA 0.562 5.201 4.640 -0.001 0.000 0.234 116 D C -0.800 175.643 176.300 0.238 0.000 1.014 116 D CA -0.887 53.292 54.000 0.298 0.000 0.919 116 D CB 1.704 42.733 40.800 0.383 0.000 1.366 116 D HN 0.298 nan 8.370 nan 0.000 0.490 117 A N 1.700 124.623 122.820 0.172 0.000 3.245 117 A HA 0.667 4.987 4.320 -0.001 0.000 0.282 117 A C 0.772 178.402 177.584 0.078 0.000 1.417 117 A CA 0.401 52.501 52.037 0.105 0.000 1.149 117 A CB -1.082 17.959 19.000 0.069 0.000 1.155 117 A HN 0.934 nan 8.150 nan 0.000 0.602 118 G N 0.000 108.853 108.800 0.089 0.000 5.446 118 G HA2 0.000 3.960 3.960 -0.001 0.000 0.244 118 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 118 G CA 0.000 45.118 45.100 0.030 0.000 0.502 118 G HN 0.000 nan 8.290 nan 0.000 0.925