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 3kho_1_B DATA FIRST_RESID 43 DATA SEQUENCE cSQIWQHPRF AAKKRSSMVK FHcYTNHSGA LTWFRKRGSQ QPQELVSEEG DATA SEQUENCE RIVQTQNGSV YTLTIQNIQY EDNGIYFcKQ KcXXXXXNVT DSCGTELLVL 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 43 c HA 0.000 nan 4.570 nan 0.000 0.325 43 c C 0.000 173.938 174.090 -0.254 0.000 1.270 43 c CA 0.000 56.238 56.329 -0.152 0.000 1.963 43 c CB 0.000 42.426 42.510 -0.140 0.000 2.134 44 S N -0.936 114.648 115.700 -0.194 0.000 3.897 44 S HA 0.303 4.772 4.470 -0.001 0.000 0.214 44 S C -0.048 174.509 174.600 -0.071 0.000 1.102 44 S CA 1.066 59.150 58.200 -0.195 0.000 1.116 44 S CB -0.114 62.900 63.200 -0.310 0.000 1.288 44 S HN 1.719 nan 8.310 nan 0.000 0.458 45 Q N 1.077 120.847 119.800 -0.051 0.000 2.286 45 Q HA -0.072 4.268 4.340 -0.001 0.000 0.321 45 Q C -1.415 174.620 176.000 0.059 0.000 1.199 45 Q CA 0.545 56.351 55.803 0.006 0.000 0.765 45 Q CB -1.925 26.831 28.738 0.029 0.000 0.935 45 Q HN 0.739 nan 8.270 nan 0.000 0.321 46 I N 3.990 124.591 120.570 0.051 0.000 2.371 46 I HA 0.317 4.486 4.170 -0.001 0.000 0.290 46 I C 0.544 176.786 176.117 0.208 0.000 1.028 46 I CA -0.394 60.970 61.300 0.107 0.000 1.345 46 I CB 0.500 38.513 38.000 0.022 0.000 1.407 46 I HN 0.662 nan 8.210 nan 0.000 0.501 47 W N 7.696 129.066 121.300 0.117 0.000 2.261 47 W HA 0.396 5.055 4.660 -0.002 0.000 0.323 47 W C -0.370 176.253 176.519 0.174 0.000 1.243 47 W CA -0.081 57.357 57.345 0.154 0.000 1.210 47 W CB 0.777 30.367 29.460 0.218 0.000 1.149 47 W HN 0.481 nan 8.180 nan 0.000 0.562 48 Q N 4.037 123.513 119.800 -0.540 0.000 2.391 48 Q HA 0.286 4.625 4.340 -0.001 0.000 0.279 48 Q C -2.082 173.400 176.000 -0.863 0.000 1.028 48 Q CA -0.864 54.642 55.803 -0.495 0.000 0.836 48 Q CB 1.960 30.611 28.738 -0.144 0.000 1.414 48 Q HN 0.717 nan 8.270 nan 0.000 0.397 49 H N 2.907 121.598 119.070 -0.632 0.000 2.974 49 H HA 0.575 5.131 4.556 -0.001 0.000 0.366 49 H C -2.776 172.507 175.328 -0.075 0.000 1.155 49 H CA -1.496 54.318 56.048 -0.390 0.000 1.186 49 H CB 2.336 31.898 29.762 -0.332 0.000 1.799 49 H HN 0.418 nan 8.280 nan 0.000 0.541 50 P HA 0.195 nan 4.420 nan 0.000 0.338 50 P C -0.014 177.009 177.300 -0.461 0.000 1.308 50 P CA -0.273 62.243 63.100 -0.973 0.000 0.753 50 P CB 1.859 33.059 31.700 -0.833 0.000 1.579 51 R N -1.746 118.584 120.500 -0.283 0.000 2.191 51 R HA 0.312 4.651 4.340 -0.001 0.000 0.196 51 R C -0.084 176.194 176.300 -0.036 0.000 0.991 51 R CA 0.483 56.498 56.100 -0.142 0.000 1.075 51 R CB -0.490 29.771 30.300 -0.065 0.000 1.040 51 R HN 0.412 nan 8.270 nan 0.000 0.526 52 F N 0.032 119.860 119.950 -0.204 0.000 2.576 52 F HA 0.765 5.291 4.527 -0.001 0.000 0.313 52 F C -1.801 173.914 175.800 -0.141 0.000 1.078 52 F CA -1.480 56.433 58.000 -0.146 0.000 0.921 52 F CB 2.175 41.124 39.000 -0.083 0.000 1.232 52 F HN 0.054 nan 8.300 nan 0.000 0.459 53 A N 3.631 125.868 122.820 -0.971 0.000 2.456 53 A HA 0.829 5.148 4.320 -0.001 0.000 0.288 53 A C -1.839 175.223 177.584 -0.870 0.000 1.042 53 A CA -0.158 51.429 52.037 -0.749 0.000 0.738 53 A CB 0.758 19.610 19.000 -0.246 0.000 1.266 53 A HN 1.490 nan 8.150 nan 0.000 0.407 54 A N 3.110 125.488 122.820 -0.736 0.000 2.303 54 A HA 0.849 5.168 4.320 -0.001 0.000 0.320 54 A C -0.512 176.944 177.584 -0.213 0.000 1.192 54 A CA -0.548 51.243 52.037 -0.410 0.000 0.821 54 A CB 0.867 19.709 19.000 -0.264 0.000 1.188 54 A HN 0.585 nan 8.150 nan 0.000 0.492 55 K N 1.851 122.157 120.400 -0.156 0.000 2.502 55 K HA 0.361 4.681 4.320 -0.001 0.000 0.257 55 K C -1.153 175.373 176.600 -0.123 0.000 0.938 55 K CA -0.654 55.560 56.287 -0.122 0.000 0.819 55 K CB 2.219 34.647 32.500 -0.121 0.000 1.333 55 K HN 0.749 nan 8.250 nan 0.000 0.434 56 K N 1.568 121.911 120.400 -0.094 0.000 2.270 56 K HA 0.198 4.517 4.320 -0.001 0.000 0.276 56 K C 0.463 177.008 176.600 -0.091 0.000 1.023 56 K CA -0.556 55.679 56.287 -0.086 0.000 0.955 56 K CB 1.002 33.478 32.500 -0.041 0.000 0.975 56 K HN 0.399 nan 8.250 nan 0.000 0.471 57 R N 1.384 121.824 120.500 -0.099 0.000 2.587 57 R HA -0.151 4.188 4.340 -0.001 0.000 0.268 57 R C -0.595 175.705 176.300 0.000 0.000 0.978 57 R CA 1.124 57.203 56.100 -0.035 0.000 1.097 57 R CB 0.017 30.409 30.300 0.153 0.000 0.917 57 R HN 0.854 nan 8.270 nan 0.000 0.414 58 S N 0.608 116.306 115.700 -0.003 0.000 3.748 58 S HA -0.172 4.297 4.470 -0.001 0.000 0.329 58 S C -0.281 174.300 174.600 -0.033 0.000 1.104 58 S CA 0.994 59.188 58.200 -0.010 0.000 0.954 58 S CB -1.479 61.727 63.200 0.010 0.000 0.910 58 S HN 0.930 nan 8.310 nan 0.000 0.494 59 S N -0.274 115.393 115.700 -0.056 0.000 2.841 59 S HA 0.903 5.372 4.470 -0.001 0.000 0.318 59 S C -0.420 174.123 174.600 -0.096 0.000 1.127 59 S CA -0.956 57.204 58.200 -0.067 0.000 0.883 59 S CB 1.936 65.096 63.200 -0.068 0.000 1.271 59 S HN 0.440 nan 8.310 nan 0.000 0.567 60 M N 1.644 121.181 119.600 -0.105 0.000 2.518 60 M HA 0.654 5.133 4.480 -0.001 0.000 0.300 60 M C -1.936 174.260 176.300 -0.173 0.000 1.175 60 M CA -0.849 54.364 55.300 -0.144 0.000 0.890 60 M CB 1.911 34.439 32.600 -0.120 0.000 1.710 60 M HN 0.996 nan 8.290 nan 0.000 0.453 61 V N 1.089 120.838 119.914 -0.275 0.000 2.971 61 V HA 0.693 4.813 4.120 -0.001 0.000 0.309 61 V C -1.501 174.284 176.094 -0.515 0.000 1.130 61 V CA -0.875 61.222 62.300 -0.339 0.000 0.964 61 V CB 2.186 33.771 31.823 -0.397 0.000 1.029 61 V HN 0.951 nan 8.190 nan 0.000 0.427 62 K N 3.425 123.598 120.400 -0.378 0.000 2.259 62 K HA 0.749 5.068 4.320 -0.001 0.000 0.252 62 K C -1.542 174.884 176.600 -0.289 0.000 0.936 62 K CA -0.331 55.700 56.287 -0.426 0.000 0.810 62 K CB 2.584 34.955 32.500 -0.214 0.000 1.143 62 K HN 0.712 nan 8.250 nan 0.000 0.427 63 F N 1.842 121.503 119.950 -0.481 0.000 2.551 63 F HA 0.416 4.943 4.527 -0.001 0.000 0.316 63 F C 0.270 175.943 175.800 -0.212 0.000 1.089 63 F CA -1.233 56.596 58.000 -0.284 0.000 0.915 63 F CB 1.897 40.824 39.000 -0.121 0.000 1.186 63 F HN 0.354 nan 8.300 nan 0.000 0.456 64 H N 1.431 120.859 119.070 0.595 0.000 2.679 64 H HA 0.479 5.035 4.556 -0.001 0.000 0.360 64 H C -1.089 174.595 175.328 0.593 0.000 1.105 64 H CA -0.908 55.519 56.048 0.632 0.000 1.196 64 H CB 2.049 32.172 29.762 0.602 0.000 1.636 64 H HN 0.783 nan 8.280 nan 0.000 0.531 65 c N 1.627 120.659 118.600 0.720 0.000 2.626 65 c HA 0.673 5.242 4.570 -0.001 0.000 0.310 65 c C -0.724 173.788 174.090 0.702 0.000 1.191 65 c CA -1.179 55.485 56.329 0.559 0.000 1.517 65 c CB 0.274 42.858 42.510 0.123 0.000 2.102 65 c HN 0.866 nan 8.230 nan 0.000 0.479 66 Y N 1.138 121.819 120.300 0.635 0.000 2.409 66 Y HA 0.737 5.286 4.550 -0.001 0.000 0.343 66 Y C -0.210 175.866 175.900 0.294 0.000 0.973 66 Y CA 0.005 58.349 58.100 0.406 0.000 1.064 66 Y CB 2.039 40.582 38.460 0.138 0.000 1.207 66 Y HN 1.059 nan 8.280 nan 0.000 0.452 67 T N 5.633 119.815 114.554 -0.621 0.000 3.767 67 T HA 0.155 4.504 4.350 -0.001 0.000 0.360 67 T C -0.364 174.071 174.700 -0.443 0.000 1.181 67 T CA -0.588 61.247 62.100 -0.442 0.000 1.110 67 T CB 0.218 69.016 68.868 -0.115 0.000 1.201 67 T HN 0.873 nan 8.240 nan 0.000 0.474 68 N N 2.982 121.450 118.700 -0.387 0.000 2.467 68 N HA -0.035 4.705 4.740 -0.001 0.000 0.184 68 N C 0.428 175.941 175.510 0.004 0.000 1.106 68 N CA 0.007 52.969 53.050 -0.146 0.000 0.892 68 N CB -0.397 38.081 38.487 -0.015 0.000 0.969 68 N HN 0.721 nan 8.380 nan 0.000 0.454 69 H N 1.773 120.801 119.070 -0.070 0.000 2.886 69 H HA 0.125 4.680 4.556 -0.002 0.000 0.329 69 H C 1.252 176.572 175.328 -0.012 0.000 1.044 69 H CA 0.265 56.294 56.048 -0.033 0.000 1.456 69 H CB 0.997 30.735 29.762 -0.040 0.000 1.464 69 H HN 0.133 nan 8.280 nan 0.000 0.573 70 S N 2.365 117.822 115.700 -0.404 0.000 2.442 70 S HA -0.041 4.428 4.470 -0.001 0.000 0.236 70 S C 1.425 175.899 174.600 -0.210 0.000 1.007 70 S CA 0.168 58.215 58.200 -0.255 0.000 0.965 70 S CB -0.493 62.572 63.200 -0.225 0.000 0.773 70 S HN 0.796 nan 8.310 nan 0.000 0.504 71 G N 1.344 109.950 108.800 -0.323 0.000 2.568 71 G HA2 0.396 4.355 3.960 -0.001 0.000 0.231 71 G HA3 0.396 4.355 3.960 -0.001 0.000 0.231 71 G C 0.113 175.007 174.900 -0.010 0.000 1.261 71 G CA -0.176 44.882 45.100 -0.069 0.000 0.855 71 G HN 0.736 nan 8.290 nan 0.000 0.576 72 A N 0.932 123.755 122.820 0.006 0.000 2.491 72 A HA 0.435 4.754 4.320 -0.001 0.000 0.261 72 A C 0.051 177.618 177.584 -0.027 0.000 1.101 72 A CA -0.152 51.891 52.037 0.011 0.000 0.772 72 A CB 0.388 19.405 19.000 0.028 0.000 1.043 72 A HN 0.904 nan 8.150 nan 0.000 0.501 73 L N 3.028 124.194 121.223 -0.095 0.000 2.322 73 L HA 0.828 5.167 4.340 -0.001 0.000 0.279 73 L C 0.218 177.011 176.870 -0.129 0.000 1.036 73 L CA 0.434 55.134 54.840 -0.233 0.000 0.807 73 L CB 1.956 43.610 42.059 -0.675 0.000 1.226 73 L HN 0.745 nan 8.230 nan 0.000 0.433 74 T N 2.896 117.387 114.554 -0.105 0.000 2.923 74 T HA 0.462 4.812 4.350 -0.001 0.000 0.311 74 T C -1.627 173.065 174.700 -0.012 0.000 1.183 74 T CA -0.396 61.709 62.100 0.008 0.000 1.020 74 T CB 0.393 69.320 68.868 0.097 0.000 1.165 74 T HN 0.485 nan 8.240 nan 0.000 0.482 75 W N 3.405 124.692 121.300 -0.022 0.000 2.315 75 W HA 0.674 5.333 4.660 -0.002 0.000 0.316 75 W C -0.505 175.846 176.519 -0.279 0.000 1.211 75 W CA -0.470 56.848 57.345 -0.046 0.000 1.201 75 W CB 0.652 30.106 29.460 -0.009 0.000 1.184 75 W HN 0.461 nan 8.180 nan 0.000 0.544 76 F N 2.042 121.868 119.950 -0.207 0.000 2.593 76 F HA 0.572 5.100 4.527 0.001 0.000 0.320 76 F C 0.084 175.637 175.800 -0.412 0.000 1.060 76 F CA -1.482 56.229 58.000 -0.482 0.000 0.940 76 F CB 1.947 40.289 39.000 -1.097 0.000 1.268 76 F HN 0.074 nan 8.300 nan 0.000 0.475 77 R N 2.482 122.913 120.500 -0.116 0.000 2.538 77 R HA 0.441 4.780 4.340 -0.001 0.000 0.292 77 R C -1.679 174.597 176.300 -0.040 0.000 1.008 77 R CA -0.873 55.102 56.100 -0.209 0.000 0.896 77 R CB 1.774 31.903 30.300 -0.285 0.000 1.187 77 R HN 0.578 nan 8.270 nan 0.000 0.440 78 K N 4.452 124.856 120.400 0.007 0.000 2.464 78 K HA 0.339 4.658 4.320 -0.001 0.000 0.252 78 K C -1.051 175.546 176.600 -0.004 0.000 1.000 78 K CA -0.370 55.967 56.287 0.084 0.000 0.951 78 K CB 0.842 33.465 32.500 0.204 0.000 1.183 78 K HN 0.450 nan 8.250 nan 0.000 0.445 79 R N 2.966 123.460 120.500 -0.009 0.000 2.346 79 R HA 0.483 4.822 4.340 -0.001 0.000 0.311 79 R C 0.525 176.838 176.300 0.021 0.000 0.983 79 R CA 0.051 56.150 56.100 -0.001 0.000 0.880 79 R CB 1.444 31.744 30.300 0.000 0.000 1.100 79 R HN 0.931 nan 8.270 nan 0.000 0.453 80 G N 1.621 110.438 108.800 0.028 0.000 2.672 80 G HA2 -0.382 3.578 3.960 -0.001 0.000 0.324 80 G HA3 -0.382 3.578 3.960 -0.001 0.000 0.324 80 G C 0.510 175.424 174.900 0.023 0.000 1.286 80 G CA 0.636 45.753 45.100 0.028 0.000 1.004 80 G HN 0.537 nan 8.290 nan 0.000 0.548 81 S N 0.918 116.631 115.700 0.021 0.000 2.554 81 S HA 0.205 4.674 4.470 -0.001 0.000 0.226 81 S C 1.744 176.356 174.600 0.020 0.000 0.980 81 S CA 1.064 59.274 58.200 0.017 0.000 0.939 81 S CB 0.393 63.601 63.200 0.013 0.000 0.832 81 S HN 0.581 nan 8.310 nan 0.000 0.486 82 Q N 1.380 121.195 119.800 0.025 0.000 1.353 82 Q HA 0.089 4.428 4.340 -0.001 0.000 0.634 82 Q C 0.451 176.473 176.000 0.037 0.000 0.941 82 Q CA 1.065 56.886 55.803 0.029 0.000 0.895 82 Q CB 0.083 28.840 28.738 0.031 0.000 0.930 82 Q HN 0.315 nan 8.270 nan 0.000 0.338 83 Q N -1.718 118.114 119.800 0.053 0.000 2.959 83 Q HA 0.223 4.562 4.340 -0.001 0.000 0.288 83 Q C -2.753 173.317 176.000 0.116 0.000 0.911 83 Q CA -1.368 54.478 55.803 0.073 0.000 0.800 83 Q CB 1.566 30.342 28.738 0.064 0.000 1.645 83 Q HN 0.057 nan 8.270 nan 0.000 0.454 84 P HA 0.027 nan 4.420 nan 0.000 0.267 84 P C -1.340 176.127 177.300 0.278 0.000 1.200 84 P CA 0.211 63.491 63.100 0.300 0.000 0.772 84 P CB 0.507 32.483 31.700 0.458 0.000 0.855 85 Q N 1.136 121.070 119.800 0.224 0.000 2.305 85 Q HA 0.228 4.567 4.340 -0.001 0.000 0.271 85 Q C -0.589 175.278 176.000 -0.222 0.000 1.046 85 Q CA -0.686 55.156 55.803 0.064 0.000 0.798 85 Q CB 2.194 30.933 28.738 0.003 0.000 1.286 85 Q HN 0.476 nan 8.270 nan 0.000 0.435 86 E N 2.427 122.333 120.200 -0.490 0.000 2.465 86 E HA 0.049 4.399 4.350 -0.001 0.000 0.260 86 E C -0.334 176.009 176.600 -0.428 0.000 0.980 86 E CA -0.059 55.771 56.400 -0.949 0.000 0.927 86 E CB 0.653 29.982 29.700 -0.617 0.000 0.934 86 E HN 0.441 nan 8.360 nan 0.000 0.459 87 L N 4.624 125.639 121.223 -0.346 0.000 2.525 87 L HA -0.014 4.326 4.340 -0.001 0.000 0.278 87 L C 0.216 177.027 176.870 -0.099 0.000 1.218 87 L CA -0.210 54.551 54.840 -0.131 0.000 0.878 87 L CB 0.553 42.595 42.059 -0.028 0.000 1.127 87 L HN 0.440 nan 8.230 nan 0.000 0.492 88 V N 0.713 120.589 119.914 -0.062 0.000 2.743 88 V HA 0.183 4.302 4.120 -0.001 0.000 0.301 88 V C 1.109 177.176 176.094 -0.044 0.000 1.057 88 V CA -0.076 62.195 62.300 -0.049 0.000 1.006 88 V CB 1.561 33.363 31.823 -0.034 0.000 1.024 88 V HN 0.892 nan 8.190 nan 0.000 0.473 89 S N 0.983 116.659 115.700 -0.039 0.000 2.420 89 S HA -0.193 4.277 4.470 -0.001 0.000 0.237 89 S C 1.271 175.846 174.600 -0.043 0.000 1.023 89 S CA 1.660 59.837 58.200 -0.038 0.000 0.991 89 S CB -0.849 62.334 63.200 -0.029 0.000 0.792 89 S HN 1.132 nan 8.310 nan 0.000 0.488 90 E N 0.236 120.415 120.200 -0.036 0.000 2.539 90 E HA -0.227 4.122 4.350 -0.001 0.000 0.253 90 E C 0.317 176.896 176.600 -0.034 0.000 1.145 90 E CA 1.147 57.527 56.400 -0.034 0.000 0.738 90 E CB -2.072 27.601 29.700 -0.045 0.000 1.308 90 E HN 0.890 nan 8.360 nan 0.000 0.409 91 E N -3.567 116.616 120.200 -0.029 0.000 3.799 91 E HA -0.334 4.015 4.350 -0.001 0.000 0.320 91 E C 0.863 177.444 176.600 -0.031 0.000 0.760 91 E CA 1.109 57.493 56.400 -0.026 0.000 1.153 91 E CB -1.499 28.187 29.700 -0.022 0.000 1.589 91 E HN 0.727 nan 8.360 nan 0.000 0.448 92 G N 0.005 108.781 108.800 -0.040 0.000 2.148 92 G HA2 -0.331 3.628 3.960 -0.001 0.000 0.203 92 G HA3 -0.331 3.628 3.960 -0.001 0.000 0.203 92 G C 0.471 175.335 174.900 -0.060 0.000 0.993 92 G CA 0.541 45.613 45.100 -0.047 0.000 0.661 92 G HN 0.290 nan 8.290 nan 0.000 0.518 93 R N -0.302 120.160 120.500 -0.065 0.000 2.066 93 R HA 0.337 4.676 4.340 -0.001 0.000 0.224 93 R C 1.048 177.279 176.300 -0.115 0.000 1.122 93 R CA 0.543 56.596 56.100 -0.079 0.000 0.974 93 R CB -0.016 30.244 30.300 -0.066 0.000 0.871 93 R HN 0.421 nan 8.270 nan 0.000 0.435 94 I N 2.503 123.001 120.570 -0.119 0.000 2.312 94 I HA 0.178 4.347 4.170 -0.001 0.000 0.291 94 I C -0.767 175.253 176.117 -0.161 0.000 1.031 94 I CA -0.625 60.572 61.300 -0.171 0.000 1.293 94 I CB 1.768 39.676 38.000 -0.154 0.000 1.403 94 I HN -0.087 nan 8.210 nan 0.000 0.484 95 V N 6.429 126.227 119.914 -0.195 0.000 2.628 95 V HA 0.338 4.457 4.120 -0.001 0.000 0.306 95 V C -0.294 175.687 176.094 -0.188 0.000 1.045 95 V CA -0.728 61.481 62.300 -0.152 0.000 0.905 95 V CB 1.894 33.648 31.823 -0.116 0.000 0.997 95 V HN 0.658 nan 8.190 nan 0.000 0.436 96 Q N 2.690 122.424 119.800 -0.112 0.000 2.413 96 Q HA 0.493 4.832 4.340 -0.001 0.000 0.258 96 Q C -0.176 175.848 176.000 0.041 0.000 1.037 96 Q CA -0.446 55.319 55.803 -0.064 0.000 0.764 96 Q CB 1.920 30.669 28.738 0.019 0.000 1.217 96 Q HN 0.958 nan 8.270 nan 0.000 0.490 97 T N -0.724 113.864 114.554 0.057 0.000 2.937 97 T HA 0.596 4.945 4.350 -0.001 0.000 0.283 97 T C -0.398 174.384 174.700 0.137 0.000 1.012 97 T CA -0.789 61.358 62.100 0.078 0.000 0.997 97 T CB 2.187 71.083 68.868 0.047 0.000 1.136 97 T HN 0.523 nan 8.240 nan 0.000 0.551 98 Q N 0.196 120.035 119.800 0.065 0.000 2.391 98 Q HA 0.348 4.687 4.340 -0.001 0.000 0.279 98 Q C -2.098 173.861 176.000 -0.069 0.000 1.028 98 Q CA -0.799 54.985 55.803 -0.032 0.000 0.836 98 Q CB 1.861 30.532 28.738 -0.112 0.000 1.414 98 Q HN 0.805 nan 8.270 nan 0.000 0.397 99 N N 1.891 120.522 118.700 -0.116 0.000 2.621 99 N HA 0.309 5.048 4.740 -0.001 0.000 0.271 99 N C -0.058 175.396 175.510 -0.094 0.000 1.181 99 N CA 0.742 53.750 53.050 -0.070 0.000 0.805 99 N CB 1.677 40.156 38.487 -0.013 0.000 1.351 99 N HN 1.000 nan 8.380 nan 0.000 0.539 100 G N 2.001 110.736 108.800 -0.108 0.000 2.687 100 G HA2 -0.334 3.625 3.960 -0.001 0.000 0.303 100 G HA3 -0.334 3.625 3.960 -0.001 0.000 0.303 100 G C 0.523 175.332 174.900 -0.152 0.000 1.209 100 G CA 0.657 45.711 45.100 -0.077 0.000 0.968 100 G HN 0.453 nan 8.290 nan 0.000 0.549 101 S N -0.099 115.563 115.700 -0.063 0.000 2.559 101 S HA 0.458 4.927 4.470 -0.001 0.000 0.226 101 S C 0.261 174.878 174.600 0.029 0.000 1.000 101 S CA 0.564 58.718 58.200 -0.076 0.000 0.948 101 S CB 1.185 64.317 63.200 -0.114 0.000 0.870 101 S HN 0.827 nan 8.310 nan 0.000 0.497 102 V N 3.594 123.529 119.914 0.036 0.000 2.304 102 V HA 0.353 4.472 4.120 -0.001 0.000 0.269 102 V C -0.979 175.190 176.094 0.127 0.000 1.036 102 V CA -0.660 61.779 62.300 0.232 0.000 0.840 102 V CB -0.649 31.297 31.823 0.205 0.000 1.036 102 V HN 0.316 nan 8.190 nan 0.000 0.466 103 Y N 2.294 122.791 120.300 0.328 0.000 2.308 103 Y HA 0.598 5.147 4.550 -0.002 0.000 0.329 103 Y C 0.947 177.191 175.900 0.573 0.000 1.111 103 Y CA -0.486 57.844 58.100 0.384 0.000 1.179 103 Y CB 1.342 39.994 38.460 0.320 0.000 1.201 103 Y HN 0.487 nan 8.280 nan 0.000 0.483 104 T N 4.283 119.198 114.554 0.601 0.000 2.893 104 T HA 0.555 4.904 4.350 -0.001 0.000 0.291 104 T C -1.488 173.229 174.700 0.028 0.000 1.028 104 T CA -0.656 61.694 62.100 0.417 0.000 0.995 104 T CB 1.598 70.648 68.868 0.303 0.000 1.051 104 T HN 0.375 nan 8.240 nan 0.000 0.470 105 L N 2.275 123.252 121.223 -0.409 0.000 2.346 105 L HA 0.740 5.079 4.340 -0.001 0.000 0.276 105 L C -0.746 175.714 176.870 -0.684 0.000 1.006 105 L CA 0.030 54.325 54.840 -0.908 0.000 0.817 105 L CB 2.016 43.011 42.059 -1.773 0.000 1.272 105 L HN 0.678 nan 8.230 nan 0.000 0.421 106 T N 6.032 120.250 114.554 -0.561 0.000 2.985 106 T HA 0.517 4.866 4.350 -0.001 0.000 0.315 106 T C -0.509 173.925 174.700 -0.443 0.000 1.001 106 T CA -0.149 61.664 62.100 -0.479 0.000 1.016 106 T CB 0.463 69.158 68.868 -0.288 0.000 0.993 106 T HN 0.282 nan 8.240 nan 0.000 0.454 107 I N 3.533 123.780 120.570 -0.537 0.000 2.395 107 I HA 0.283 4.452 4.170 -0.001 0.000 0.289 107 I C 0.536 176.482 176.117 -0.285 0.000 1.023 107 I CA -0.024 61.033 61.300 -0.404 0.000 1.350 107 I CB 0.940 38.661 38.000 -0.466 0.000 1.409 107 I HN 0.498 nan 8.210 nan 0.000 0.507 108 Q N 4.200 123.881 119.800 -0.198 0.000 2.306 108 Q HA 0.403 4.743 4.340 -0.001 0.000 0.265 108 Q C -0.180 175.754 176.000 -0.110 0.000 1.022 108 Q CA -1.127 54.591 55.803 -0.143 0.000 0.853 108 Q CB 1.302 29.971 28.738 -0.114 0.000 1.327 108 Q HN 0.551 nan 8.270 nan 0.000 0.449 109 N N 1.511 120.159 118.700 -0.087 0.000 2.607 109 N HA -0.201 4.538 4.740 -0.001 0.000 0.285 109 N C -1.377 174.097 175.510 -0.060 0.000 1.151 109 N CA 0.260 53.275 53.050 -0.059 0.000 0.749 109 N CB -0.717 37.745 38.487 -0.041 0.000 0.923 109 N HN 0.614 nan 8.380 nan 0.000 0.552 110 I N 1.894 122.419 120.570 -0.076 0.000 2.587 110 I HA -0.032 4.138 4.170 -0.001 0.000 0.284 110 I C 0.859 176.961 176.117 -0.025 0.000 1.134 110 I CA 0.059 61.313 61.300 -0.077 0.000 1.410 110 I CB 0.498 38.430 38.000 -0.113 0.000 1.392 110 I HN 0.353 nan 8.210 nan 0.000 0.545 111 Q N 4.939 124.746 119.800 0.012 0.000 2.226 111 Q HA 0.211 4.550 4.340 -0.001 0.000 0.256 111 Q C 0.310 176.385 176.000 0.126 0.000 0.962 111 Q CA -0.702 55.158 55.803 0.094 0.000 0.887 111 Q CB 1.025 29.814 28.738 0.085 0.000 1.282 111 Q HN 0.469 nan 8.270 nan 0.000 0.449 112 Y N 1.029 121.340 120.300 0.017 0.000 2.365 112 Y HA -0.240 4.309 4.550 -0.002 0.000 0.287 112 Y C 1.871 177.796 175.900 0.042 0.000 1.162 112 Y CA 1.789 59.907 58.100 0.030 0.000 1.260 112 Y CB -0.057 38.418 38.460 0.025 0.000 0.976 112 Y HN 0.669 nan 8.280 nan 0.000 0.548 113 E N -0.955 119.355 120.200 0.184 0.000 2.516 113 E HA -0.109 4.240 4.350 -0.001 0.000 0.199 113 E C 0.344 177.015 176.600 0.118 0.000 1.069 113 E CA 0.958 57.434 56.400 0.126 0.000 0.876 113 E CB -0.132 29.623 29.700 0.093 0.000 0.843 113 E HN 0.447 nan 8.360 nan 0.000 0.530 114 D N 1.074 121.550 120.400 0.126 0.000 2.340 114 D HA 0.034 4.673 4.640 -0.001 0.000 0.217 114 D C -0.184 176.264 176.300 0.247 0.000 1.081 114 D CA -0.094 54.022 54.000 0.193 0.000 0.842 114 D CB -0.003 40.887 40.800 0.151 0.000 0.934 114 D HN 0.085 nan 8.370 nan 0.000 0.511 115 N N 1.566 120.362 118.700 0.160 0.000 2.429 115 N HA 0.214 4.954 4.740 -0.001 0.000 0.271 115 N C 0.620 176.226 175.510 0.160 0.000 1.272 115 N CA 0.660 53.804 53.050 0.157 0.000 0.921 115 N CB 1.335 39.888 38.487 0.110 0.000 1.128 115 N HN 0.190 nan 8.380 nan 0.000 0.481 116 G N 1.490 110.422 108.800 0.221 0.000 2.348 116 G HA2 0.267 4.226 3.960 -0.001 0.000 0.296 116 G HA3 0.267 4.226 3.960 -0.001 0.000 0.296 116 G C -1.558 173.428 174.900 0.144 0.000 1.258 116 G CA -0.537 44.624 45.100 0.102 0.000 0.868 116 G HN 0.288 nan 8.290 nan 0.000 0.488 117 I N 0.670 121.243 120.570 0.005 0.000 2.404 117 I HA 0.503 4.672 4.170 -0.001 0.000 0.293 117 I C -1.265 174.881 176.117 0.049 0.000 0.992 117 I CA -0.769 60.605 61.300 0.124 0.000 1.149 117 I CB 1.308 39.387 38.000 0.130 0.000 1.315 117 I HN 0.427 nan 8.210 nan 0.000 0.446 118 Y N 7.071 127.552 120.300 0.302 0.000 2.326 118 Y HA 0.502 5.050 4.550 -0.002 0.000 0.331 118 Y C -0.055 176.128 175.900 0.472 0.000 0.962 118 Y CA -0.870 57.465 58.100 0.392 0.000 1.167 118 Y CB 1.453 40.199 38.460 0.476 0.000 1.148 118 Y HN 0.412 nan 8.280 nan 0.000 0.463 119 F N -0.308 119.874 119.950 0.387 0.000 2.640 119 F HA 0.895 5.422 4.527 0.000 0.000 0.324 119 F C -1.094 174.724 175.800 0.030 0.000 1.077 119 F CA -1.706 56.391 58.000 0.161 0.000 0.965 119 F CB 0.702 39.727 39.000 0.041 0.000 1.351 119 F HN 0.286 nan 8.300 nan 0.000 0.487 120 c N 1.257 119.791 118.600 -0.110 0.000 2.376 120 c HA 0.714 5.283 4.570 -0.001 0.000 0.335 120 c C -0.297 173.744 174.090 -0.081 0.000 1.229 120 c CA -0.840 55.254 56.329 -0.391 0.000 1.867 120 c CB 0.814 42.934 42.510 -0.649 0.000 2.319 120 c HN 0.817 nan 8.230 nan 0.000 0.515 121 K N 1.706 122.057 120.400 -0.082 0.000 2.345 121 K HA 0.477 4.796 4.320 -0.001 0.000 0.255 121 K C -0.990 175.573 176.600 -0.063 0.000 0.934 121 K CA -0.189 56.072 56.287 -0.043 0.000 0.801 121 K CB 1.248 33.683 32.500 -0.108 0.000 1.137 121 K HN 0.822 nan 8.250 nan 0.000 0.424 122 Q N 3.316 123.077 119.800 -0.064 0.000 2.323 122 Q HA 0.283 4.622 4.340 -0.001 0.000 0.271 122 Q C -1.278 174.722 176.000 0.001 0.000 1.048 122 Q CA -0.870 54.906 55.803 -0.046 0.000 0.792 122 Q CB 1.525 30.223 28.738 -0.066 0.000 1.280 122 Q HN 0.427 nan 8.270 nan 0.000 0.441 123 K N 2.131 122.552 120.400 0.034 0.000 2.350 123 K HA 0.358 4.677 4.320 -0.001 0.000 0.279 123 K C -0.370 176.302 176.600 0.119 0.000 1.027 123 K CA -0.031 56.288 56.287 0.053 0.000 0.969 123 K CB 0.385 32.914 32.500 0.047 0.000 0.954 123 K HN 0.773 nan 8.250 nan 0.000 0.474 131 V N -1.146 118.744 119.914 -0.040 0.000 2.950 131 V HA 0.598 4.717 4.120 -0.001 0.000 0.295 131 V C -0.719 175.337 176.094 -0.063 0.000 1.297 131 V CA -0.675 61.600 62.300 -0.042 0.000 0.962 131 V CB 0.960 32.761 31.823 -0.037 0.000 1.081 131 V HN 0.690 nan 8.190 nan 0.000 0.432 132 T N 2.369 116.881 114.554 -0.070 0.000 2.922 132 T HA 0.770 5.119 4.350 -0.001 0.000 0.285 132 T C -0.866 173.796 174.700 -0.064 0.000 1.005 132 T CA -0.317 61.737 62.100 -0.076 0.000 1.061 132 T CB 1.444 70.258 68.868 -0.089 0.000 1.007 132 T HN 0.897 nan 8.240 nan 0.000 0.502 133 D N 0.260 120.623 120.400 -0.063 0.000 2.477 133 D HA 0.600 5.239 4.640 -0.001 0.000 0.234 133 D C -0.360 175.919 176.300 -0.035 0.000 1.048 133 D CA -0.609 53.373 54.000 -0.031 0.000 0.959 133 D CB 1.557 42.284 40.800 -0.123 0.000 1.408 133 D HN 0.606 nan 8.370 nan 0.000 0.496 134 S N -1.195 114.510 115.700 0.009 0.000 2.681 134 S HA 0.314 4.784 4.470 -0.001 0.000 0.299 134 S C 0.767 175.343 174.600 -0.040 0.000 1.113 134 S CA -0.696 57.500 58.200 -0.007 0.000 1.013 134 S CB 1.228 64.431 63.200 0.005 0.000 1.076 134 S HN 0.609 nan 8.310 nan 0.000 0.534 135 C N 1.217 120.483 119.300 -0.057 0.000 2.437 135 C HA 0.407 4.867 4.460 -0.001 0.000 0.283 135 C C 1.718 176.676 174.990 -0.054 0.000 1.424 135 C CA 0.768 59.737 59.018 -0.082 0.000 1.782 135 C CB -2.113 25.581 27.740 -0.077 0.000 1.833 135 C HN 1.363 nan 8.230 nan 0.000 0.532 136 G N -0.044 108.762 108.800 0.011 0.000 2.828 136 G HA2 -0.120 3.839 3.960 -0.001 0.000 0.463 136 G HA3 -0.120 3.839 3.960 -0.001 0.000 0.463 136 G C -0.516 174.381 174.900 -0.005 0.000 1.394 136 G CA -0.264 44.895 45.100 0.097 0.000 0.862 136 G HN 0.300 nan 8.290 nan 0.000 0.540 137 T N 0.966 115.516 114.554 -0.007 0.000 2.829 137 T HA 0.571 4.920 4.350 -0.001 0.000 0.280 137 T C -0.141 174.549 174.700 -0.017 0.000 0.999 137 T CA -0.427 61.554 62.100 -0.199 0.000 0.983 137 T CB 1.824 70.209 68.868 -0.804 0.000 0.968 137 T HN 0.583 nan 8.240 nan 0.000 0.446 138 E N 2.081 122.312 120.200 0.052 0.000 2.046 138 E HA 0.362 4.711 4.350 -0.001 0.000 0.279 138 E C -0.860 175.876 176.600 0.226 0.000 0.989 138 E CA -0.612 55.914 56.400 0.210 0.000 0.798 138 E CB 0.638 30.502 29.700 0.272 0.000 1.086 138 E HN 0.271 nan 8.360 nan 0.000 0.399 139 L N 5.313 126.678 121.223 0.238 0.000 2.289 139 L HA 0.455 4.794 4.340 -0.001 0.000 0.285 139 L C -1.575 175.395 176.870 0.166 0.000 1.049 139 L CA -0.673 54.272 54.840 0.174 0.000 0.804 139 L CB 0.951 43.197 42.059 0.313 0.000 1.195 139 L HN 0.428 nan 8.230 nan 0.000 0.428 140 L N 6.351 127.606 121.223 0.053 0.000 2.356 140 L HA 0.622 4.961 4.340 -0.001 0.000 0.277 140 L C -1.188 175.656 176.870 -0.043 0.000 0.996 140 L CA -0.340 54.549 54.840 0.082 0.000 0.822 140 L CB 1.934 44.133 42.059 0.233 0.000 1.256 140 L HN 0.400 nan 8.230 nan 0.000 0.413 141 V N 6.497 126.356 119.914 -0.091 0.000 2.350 141 V HA 0.449 4.568 4.120 -0.001 0.000 0.276 141 V C 0.384 176.253 176.094 -0.375 0.000 1.028 141 V CA -0.448 61.696 62.300 -0.260 0.000 0.860 141 V CB 0.925 32.542 31.823 -0.344 0.000 0.990 141 V HN 0.690 nan 8.190 nan 0.000 0.453 142 L N 0.000 121.046 121.223 -0.295 0.000 2.949 142 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 142 L CA 0.000 54.727 54.840 -0.188 0.000 0.813 142 L CB 0.000 42.017 42.059 -0.069 0.000 0.961 142 L HN 0.000 nan 8.230 nan 0.000 0.502