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_A DATA FIRST_RESID 46 DATA SEQUENCE IWQHPRFAAK KRSSMVKFHc YTNHSGALTW FRKRGSQQPQ ELVSXXGRIV DATA SEQUENCE QTQNGSVYTL TIQNIQYEDN GIYFcKQKXX XXXXXXXDSC GTELLVLGF 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 46 I HA 0.000 nan 4.170 nan 0.000 0.288 46 I C 0.000 176.270 176.117 0.255 0.000 1.063 46 I CA 0.000 61.398 61.300 0.163 0.000 1.566 46 I CB 0.000 38.038 38.000 0.063 0.000 1.214 47 W N 6.847 128.215 121.300 0.114 0.000 2.358 47 W HA 0.511 5.171 4.660 -0.000 0.000 0.307 47 W C -0.562 176.116 176.519 0.264 0.000 1.203 47 W CA -0.199 57.246 57.345 0.167 0.000 1.279 47 W CB 0.768 30.330 29.460 0.169 0.000 1.264 47 W HN 0.546 nan 8.180 nan 0.000 0.474 48 Q N 4.611 124.617 119.800 0.344 0.000 2.377 48 Q HA 0.382 4.723 4.340 0.001 0.000 0.271 48 Q C -1.786 174.386 176.000 0.286 0.000 1.077 48 Q CA -0.777 55.146 55.803 0.200 0.000 0.820 48 Q CB 2.021 30.844 28.738 0.142 0.000 1.347 48 Q HN 0.599 nan 8.270 nan 0.000 0.444 49 H N 2.977 122.139 119.070 0.154 0.000 2.974 49 H HA 0.520 5.076 4.556 0.000 0.000 0.366 49 H C -2.765 172.635 175.328 0.120 0.000 1.155 49 H CA -1.573 54.576 56.048 0.169 0.000 1.186 49 H CB 2.206 32.115 29.762 0.244 0.000 1.799 49 H HN 0.415 nan 8.280 nan 0.000 0.541 50 P HA 0.157 nan 4.420 nan 0.000 0.297 50 P C 0.287 177.505 177.300 -0.136 0.000 1.303 50 P CA -0.330 62.428 63.100 -0.570 0.000 0.753 50 P CB 1.677 33.077 31.700 -0.499 0.000 1.281 51 R N -1.373 119.125 120.500 -0.004 0.000 2.103 51 R HA 0.236 4.576 4.340 0.001 0.000 0.212 51 R C 0.470 176.511 176.300 -0.431 0.000 1.107 51 R CA 0.877 56.895 56.100 -0.136 0.000 1.025 51 R CB -0.184 30.148 30.300 0.053 0.000 0.929 51 R HN 0.437 nan 8.270 nan 0.000 0.456 52 F N -0.820 119.106 119.950 -0.040 0.000 2.598 52 F HA 0.640 5.168 4.527 0.002 0.000 0.327 52 F C -0.303 175.459 175.800 -0.063 0.000 1.057 52 F CA -1.041 56.935 58.000 -0.039 0.000 0.957 52 F CB 1.981 40.983 39.000 0.003 0.000 1.278 52 F HN -0.073 nan 8.300 nan 0.000 0.484 53 A N 0.925 123.848 122.820 0.172 0.000 2.532 53 A HA 0.807 5.127 4.320 0.001 0.000 0.296 53 A C -1.883 175.776 177.584 0.126 0.000 1.058 53 A CA -0.465 51.639 52.037 0.112 0.000 0.729 53 A CB 0.952 20.008 19.000 0.093 0.000 1.285 53 A HN 1.207 nan 8.150 nan 0.000 0.396 54 A N 2.866 125.741 122.820 0.092 0.000 2.332 54 A HA 0.809 5.129 4.320 0.001 0.000 0.300 54 A C -0.667 176.943 177.584 0.044 0.000 1.153 54 A CA -0.553 51.528 52.037 0.073 0.000 0.764 54 A CB 0.963 19.996 19.000 0.056 0.000 1.174 54 A HN 0.571 nan 8.150 nan 0.000 0.467 55 K N 1.357 121.781 120.400 0.041 0.000 2.443 55 K HA 0.526 4.846 4.320 0.001 0.000 0.251 55 K C -1.084 175.517 176.600 0.002 0.000 0.972 55 K CA -0.816 55.474 56.287 0.004 0.000 0.833 55 K CB 1.946 34.441 32.500 -0.008 0.000 1.317 55 K HN 0.615 nan 8.250 nan 0.000 0.441 56 K N 1.114 121.476 120.400 -0.063 0.000 2.144 56 K HA 0.264 4.584 4.320 0.001 0.000 0.270 56 K C 0.177 176.748 176.600 -0.047 0.000 1.005 56 K CA -0.565 55.660 56.287 -0.104 0.000 0.932 56 K CB 0.746 33.036 32.500 -0.350 0.000 1.021 56 K HN 0.405 nan 8.250 nan 0.000 0.462 57 R N 1.502 122.012 120.500 0.016 0.000 2.583 57 R HA -0.134 4.207 4.340 0.001 0.000 0.274 57 R C 0.087 176.448 176.300 0.102 0.000 0.998 57 R CA 1.498 57.612 56.100 0.022 0.000 1.081 57 R CB -0.007 30.240 30.300 -0.087 0.000 0.940 57 R HN 0.959 nan 8.270 nan 0.000 0.413 58 S N -0.095 115.634 115.700 0.048 0.000 2.044 58 S HA -0.233 4.237 4.470 0.001 0.000 0.248 58 S C 0.315 174.930 174.600 0.025 0.000 1.146 58 S CA 0.842 59.078 58.200 0.060 0.000 1.370 58 S CB -2.130 61.169 63.200 0.164 0.000 1.698 58 S HN 0.951 nan 8.310 nan 0.000 0.578 59 S N 2.150 117.847 115.700 -0.005 0.000 2.596 59 S HA 0.759 5.229 4.470 0.001 0.000 0.262 59 S C 0.224 174.786 174.600 -0.063 0.000 1.218 59 S CA -0.056 58.122 58.200 -0.036 0.000 0.998 59 S CB 0.680 63.844 63.200 -0.060 0.000 1.060 59 S HN 1.090 nan 8.310 nan 0.000 0.552 60 M N 0.508 120.059 119.600 -0.082 0.000 2.631 60 M HA 0.653 5.133 4.480 0.001 0.000 0.288 60 M C -1.733 174.476 176.300 -0.151 0.000 1.260 60 M CA -0.887 54.338 55.300 -0.125 0.000 0.842 60 M CB 2.011 34.544 32.600 -0.113 0.000 1.743 60 M HN 0.904 nan 8.290 nan 0.000 0.461 61 V N -0.400 119.366 119.914 -0.245 0.000 3.206 61 V HA 0.737 4.857 4.120 0.001 0.000 0.305 61 V C -1.771 174.057 176.094 -0.445 0.000 1.257 61 V CA -0.901 61.224 62.300 -0.292 0.000 1.057 61 V CB 2.425 34.053 31.823 -0.324 0.000 1.075 61 V HN 0.969 nan 8.190 nan 0.000 0.443 62 K N 1.202 121.353 120.400 -0.414 0.000 2.501 62 K HA 0.675 4.995 4.320 0.001 0.000 0.252 62 K C -1.854 174.514 176.600 -0.386 0.000 0.934 62 K CA -0.291 55.695 56.287 -0.501 0.000 0.797 62 K CB 2.666 34.968 32.500 -0.329 0.000 1.270 62 K HN 0.697 nan 8.250 nan 0.000 0.431 63 F N 2.059 121.643 119.950 -0.610 0.000 2.508 63 F HA 0.434 4.961 4.527 0.000 0.000 0.325 63 F C 0.401 175.959 175.800 -0.403 0.000 1.090 63 F CA -1.227 56.504 58.000 -0.448 0.000 0.945 63 F CB 1.719 40.559 39.000 -0.265 0.000 1.156 63 F HN 0.321 nan 8.300 nan 0.000 0.463 64 H N 1.299 120.543 119.070 0.290 0.000 2.538 64 H HA 0.388 4.945 4.556 0.000 0.000 0.353 64 H C -1.197 174.085 175.328 -0.077 0.000 1.109 64 H CA -0.862 55.201 56.048 0.026 0.000 1.192 64 H CB 2.054 31.666 29.762 -0.249 0.000 1.555 64 H HN 0.548 nan 8.280 nan 0.000 0.518 65 c N 3.914 122.471 118.600 -0.072 0.000 2.340 65 c HA 0.432 5.002 4.570 0.001 0.000 0.323 65 c C -0.688 173.213 174.090 -0.314 0.000 1.260 65 c CA -0.757 55.465 56.329 -0.179 0.000 1.464 65 c CB -0.690 41.648 42.510 -0.286 0.000 2.156 65 c HN 0.638 nan 8.230 nan 0.000 0.476 66 Y N 1.369 121.639 120.300 -0.051 0.000 2.409 66 Y HA 0.689 5.239 4.550 0.000 0.000 0.339 66 Y C 0.620 176.594 175.900 0.123 0.000 1.033 66 Y CA -0.512 57.602 58.100 0.023 0.000 1.094 66 Y CB 1.846 40.179 38.460 -0.213 0.000 1.210 66 Y HN 0.540 nan 8.280 nan 0.000 0.456 67 T N 2.433 117.153 114.554 0.276 0.000 4.128 67 T HA 0.118 4.468 4.350 0.001 0.000 0.376 67 T C 0.039 174.787 174.700 0.080 0.000 1.109 67 T CA -0.846 61.337 62.100 0.138 0.000 1.087 67 T CB 0.174 69.080 68.868 0.063 0.000 1.190 67 T HN 0.804 nan 8.240 nan 0.000 0.473 68 N N 3.141 121.777 118.700 -0.107 0.000 2.270 68 N HA -0.066 4.674 4.740 0.001 0.000 0.181 68 N C 0.304 175.771 175.510 -0.071 0.000 1.016 68 N CA 0.689 53.686 53.050 -0.088 0.000 0.870 68 N CB -0.483 37.929 38.487 -0.125 0.000 0.979 68 N HN 0.729 nan 8.380 nan 0.000 0.431 69 H N 1.822 120.947 119.070 0.092 0.000 3.215 69 H HA 0.187 4.744 4.556 0.000 0.000 0.253 69 H C 0.041 175.409 175.328 0.067 0.000 1.102 69 H CA -0.032 56.054 56.048 0.063 0.000 1.482 69 H CB -0.535 29.252 29.762 0.041 0.000 1.542 69 H HN 0.156 nan 8.280 nan 0.000 0.498 70 S N 2.329 118.126 115.700 0.162 0.000 2.420 70 S HA 0.549 5.019 4.470 0.001 0.000 0.313 70 S C 0.968 175.639 174.600 0.119 0.000 1.079 70 S CA -0.482 57.810 58.200 0.154 0.000 1.104 70 S CB 2.070 65.373 63.200 0.171 0.000 0.969 70 S HN 0.761 nan 8.310 nan 0.000 0.471 71 G N 1.638 110.495 108.800 0.094 0.000 3.392 71 G HA2 0.718 4.679 3.960 0.001 0.000 0.185 71 G HA3 0.718 4.679 3.960 0.001 0.000 0.185 71 G C -0.883 174.058 174.900 0.070 0.000 1.206 71 G CA -0.392 44.749 45.100 0.068 0.000 0.776 71 G HN 0.992 nan 8.290 nan 0.000 0.697 72 A N 0.143 122.990 122.820 0.044 0.000 2.273 72 A HA 0.665 4.985 4.320 0.001 0.000 0.315 72 A C -0.739 176.851 177.584 0.010 0.000 1.256 72 A CA -0.399 51.669 52.037 0.050 0.000 0.851 72 A CB 0.886 19.915 19.000 0.049 0.000 1.172 72 A HN 0.538 nan 8.150 nan 0.000 0.508 73 L N 3.086 124.309 121.223 0.000 0.000 2.343 73 L HA 0.869 5.209 4.340 0.001 0.000 0.275 73 L C -0.359 176.500 176.870 -0.019 0.000 1.056 73 L CA 0.438 55.207 54.840 -0.119 0.000 0.804 73 L CB 1.565 43.391 42.059 -0.387 0.000 1.203 73 L HN 0.926 nan 8.230 nan 0.000 0.440 74 T N -0.181 114.329 114.554 -0.073 0.000 3.047 74 T HA 0.323 4.673 4.350 0.001 0.000 0.340 74 T C -1.218 173.436 174.700 -0.078 0.000 1.421 74 T CA -0.743 61.352 62.100 -0.010 0.000 1.090 74 T CB 0.506 69.367 68.868 -0.013 0.000 1.292 74 T HN 0.516 nan 8.240 nan 0.000 0.480 75 W N 1.266 122.476 121.300 -0.149 0.000 2.436 75 W HA 0.789 5.449 4.660 0.000 0.000 0.347 75 W C -0.647 175.585 176.519 -0.479 0.000 1.136 75 W CA -0.713 56.548 57.345 -0.141 0.000 1.286 75 W CB 0.740 30.166 29.460 -0.058 0.000 1.253 75 W HN 0.589 nan 8.180 nan 0.000 0.617 76 F N 0.634 120.435 119.950 -0.247 0.000 2.629 76 F HA 0.559 5.086 4.527 0.000 0.000 0.316 76 F C -0.114 175.428 175.800 -0.430 0.000 1.081 76 F CA -1.646 56.091 58.000 -0.438 0.000 0.954 76 F CB 1.906 40.409 39.000 -0.829 0.000 1.337 76 F HN 0.084 nan 8.300 nan 0.000 0.474 77 R N 2.428 122.842 120.500 -0.144 0.000 2.502 77 R HA 0.430 4.770 4.340 0.001 0.000 0.300 77 R C -1.625 174.611 176.300 -0.106 0.000 0.984 77 R CA -0.648 55.258 56.100 -0.323 0.000 0.882 77 R CB 1.930 31.974 30.300 -0.427 0.000 1.180 77 R HN 0.828 nan 8.270 nan 0.000 0.444 78 K N 4.335 124.706 120.400 -0.048 0.000 2.274 78 K HA 0.381 4.702 4.320 0.001 0.000 0.262 78 K C -0.896 175.708 176.600 0.006 0.000 0.961 78 K CA -0.661 55.658 56.287 0.055 0.000 0.833 78 K CB 1.195 33.796 32.500 0.168 0.000 1.102 78 K HN 0.543 nan 8.250 nan 0.000 0.436 79 R N 2.986 123.497 120.500 0.019 0.000 2.265 79 R HA 0.281 4.621 4.340 0.001 0.000 0.328 79 R C 0.504 176.823 176.300 0.031 0.000 0.969 79 R CA 0.073 56.188 56.100 0.026 0.000 0.832 79 R CB 1.481 31.798 30.300 0.027 0.000 1.139 79 R HN 1.034 nan 8.270 nan 0.000 0.457 80 G N 2.058 110.878 108.800 0.034 0.000 2.665 80 G HA2 -0.425 3.536 3.960 0.001 0.000 0.326 80 G HA3 -0.425 3.536 3.960 0.001 0.000 0.326 80 G C 0.498 175.411 174.900 0.022 0.000 1.231 80 G CA 0.733 45.850 45.100 0.028 0.000 0.992 80 G HN 0.617 nan 8.290 nan 0.000 0.549 81 S N 0.562 116.273 115.700 0.018 0.000 2.575 81 S HA 0.459 4.929 4.470 0.001 0.000 0.237 81 S C 0.624 175.234 174.600 0.016 0.000 0.975 81 S CA 0.529 58.736 58.200 0.013 0.000 0.960 81 S CB 0.604 63.810 63.200 0.009 0.000 0.822 81 S HN 0.757 nan 8.310 nan 0.000 0.472 82 Q N 1.248 121.062 119.800 0.023 0.000 2.318 82 Q HA 0.398 4.739 4.340 0.001 0.000 0.222 82 Q C -0.192 175.830 176.000 0.037 0.000 1.003 82 Q CA -0.621 55.198 55.803 0.027 0.000 0.936 82 Q CB 0.380 29.136 28.738 0.029 0.000 1.204 82 Q HN 0.224 nan 8.270 nan 0.000 0.524 83 Q N 1.267 121.091 119.800 0.040 0.000 2.332 83 Q HA 0.155 4.496 4.340 0.001 0.000 0.263 83 Q C -2.361 173.689 176.000 0.084 0.000 0.979 83 Q CA -1.300 54.535 55.803 0.053 0.000 0.885 83 Q CB 0.601 29.367 28.738 0.047 0.000 1.218 83 Q HN 0.184 nan 8.270 nan 0.000 0.405 84 P HA -0.001 nan 4.420 nan 0.000 0.267 84 P C -1.362 176.076 177.300 0.231 0.000 1.209 84 P CA 0.215 63.430 63.100 0.192 0.000 0.763 84 P CB 0.620 32.490 31.700 0.283 0.000 0.816 85 Q N 1.570 121.467 119.800 0.161 0.000 2.290 85 Q HA 0.183 4.523 4.340 0.001 0.000 0.259 85 Q C 0.009 176.016 176.000 0.013 0.000 0.941 85 Q CA -0.573 55.291 55.803 0.102 0.000 0.912 85 Q CB 1.294 30.050 28.738 0.030 0.000 1.244 85 Q HN 0.415 nan 8.270 nan 0.000 0.441 86 E N 3.263 123.385 120.200 -0.130 0.000 2.415 86 E HA 0.035 4.386 4.350 0.001 0.000 0.263 86 E C -0.937 175.447 176.600 -0.359 0.000 0.995 86 E CA -0.191 55.816 56.400 -0.655 0.000 0.915 86 E CB 0.580 29.890 29.700 -0.650 0.000 0.951 86 E HN 0.499 nan 8.360 nan 0.000 0.449 87 L N 4.521 125.530 121.223 -0.357 0.000 2.397 87 L HA 0.287 4.627 4.340 0.001 0.000 0.271 87 L C -0.270 176.521 176.870 -0.133 0.000 1.148 87 L CA -0.690 54.053 54.840 -0.163 0.000 0.825 87 L CB 1.104 43.117 42.059 -0.077 0.000 1.117 87 L HN 0.436 nan 8.230 nan 0.000 0.456 88 V N -0.618 119.241 119.914 -0.091 0.000 2.638 88 V HA 0.501 4.621 4.120 0.001 0.000 0.306 88 V C 0.188 176.244 176.094 -0.064 0.000 1.052 88 V CA -0.814 61.443 62.300 -0.071 0.000 0.885 88 V CB 1.315 33.102 31.823 -0.061 0.000 0.999 88 V HN 0.767 nan 8.190 nan 0.000 0.424 93 R N -0.034 120.423 120.500 -0.073 0.000 2.302 93 R HA 0.529 4.869 4.340 0.001 0.000 0.187 93 R C 0.174 176.407 176.300 -0.110 0.000 0.904 93 R CA 0.623 56.675 56.100 -0.080 0.000 1.105 93 R CB 0.349 30.613 30.300 -0.061 0.000 1.239 93 R HN 0.239 nan 8.270 nan 0.000 0.620 94 I N 1.598 122.101 120.570 -0.112 0.000 2.468 94 I HA 0.348 4.519 4.170 0.001 0.000 0.284 94 I C -1.173 174.853 176.117 -0.152 0.000 1.038 94 I CA -1.010 60.200 61.300 -0.151 0.000 1.083 94 I CB 2.427 40.350 38.000 -0.127 0.000 1.223 94 I HN -0.235 nan 8.210 nan 0.000 0.443 95 V N 6.521 126.321 119.914 -0.191 0.000 2.384 95 V HA 0.348 4.468 4.120 0.001 0.000 0.287 95 V C -0.298 175.677 176.094 -0.199 0.000 1.020 95 V CA -0.502 61.700 62.300 -0.162 0.000 0.850 95 V CB 1.758 33.496 31.823 -0.140 0.000 0.987 95 V HN 0.672 nan 8.190 nan 0.000 0.436 96 Q N 3.098 122.817 119.800 -0.135 0.000 2.307 96 Q HA 0.666 5.007 4.340 0.001 0.000 0.262 96 Q C -0.035 175.953 176.000 -0.020 0.000 0.961 96 Q CA -0.463 55.281 55.803 -0.098 0.000 0.882 96 Q CB 2.393 31.119 28.738 -0.019 0.000 1.264 96 Q HN 0.888 nan 8.270 nan 0.000 0.446 97 T N -0.562 113.994 114.554 0.004 0.000 2.831 97 T HA 0.566 4.917 4.350 0.001 0.000 0.287 97 T C -1.060 173.641 174.700 0.001 0.000 1.070 97 T CA -0.692 61.407 62.100 -0.001 0.000 1.010 97 T CB 2.352 71.200 68.868 -0.033 0.000 1.264 97 T HN 0.547 nan 8.240 nan 0.000 0.532 98 Q N 0.241 119.986 119.800 -0.092 0.000 2.391 98 Q HA 0.425 4.765 4.340 0.001 0.000 0.279 98 Q C -1.999 173.872 176.000 -0.215 0.000 1.028 98 Q CA -0.757 54.885 55.803 -0.269 0.000 0.836 98 Q CB 1.832 30.330 28.738 -0.399 0.000 1.414 98 Q HN 0.815 nan 8.270 nan 0.000 0.397 99 N N 1.659 120.206 118.700 -0.256 0.000 2.827 99 N HA 0.297 5.038 4.740 0.001 0.000 0.240 99 N C -0.183 175.243 175.510 -0.140 0.000 1.352 99 N CA 0.740 53.700 53.050 -0.149 0.000 0.760 99 N CB 1.440 39.873 38.487 -0.090 0.000 1.426 99 N HN 0.983 nan 8.380 nan 0.000 0.561 100 G N 1.302 110.022 108.800 -0.134 0.000 2.514 100 G HA2 -0.317 3.643 3.960 0.001 0.000 0.265 100 G HA3 -0.317 3.643 3.960 0.001 0.000 0.265 100 G C 0.621 175.475 174.900 -0.076 0.000 1.150 100 G CA 0.282 45.341 45.100 -0.069 0.000 0.959 100 G HN 0.338 nan 8.290 nan 0.000 0.556 101 S N -0.055 115.670 115.700 0.041 0.000 2.603 101 S HA 0.357 4.827 4.470 0.001 0.000 0.220 101 S C 0.719 175.459 174.600 0.234 0.000 0.967 101 S CA 0.789 59.096 58.200 0.178 0.000 0.920 101 S CB 0.052 63.370 63.200 0.195 0.000 0.773 101 S HN 0.780 nan 8.310 nan 0.000 0.529 102 V N 2.358 122.285 119.914 0.021 0.000 2.427 102 V HA 0.397 4.517 4.120 0.001 0.000 0.286 102 V C -1.006 175.008 176.094 -0.134 0.000 1.034 102 V CA -0.630 61.640 62.300 -0.049 0.000 0.893 102 V CB 0.567 32.334 31.823 -0.093 0.000 0.982 102 V HN 0.264 nan 8.190 nan 0.000 0.452 103 Y N 1.669 121.933 120.300 -0.060 0.000 2.350 103 Y HA 0.601 5.152 4.550 0.000 0.000 0.338 103 Y C 0.446 176.492 175.900 0.243 0.000 0.961 103 Y CA -0.852 57.318 58.100 0.117 0.000 1.100 103 Y CB 2.235 40.792 38.460 0.161 0.000 1.179 103 Y HN 0.525 nan 8.280 nan 0.000 0.454 104 T N 4.883 119.613 114.554 0.292 0.000 2.786 104 T HA 0.431 4.781 4.350 0.001 0.000 0.283 104 T C -1.059 173.529 174.700 -0.188 0.000 0.992 104 T CA -0.530 61.651 62.100 0.135 0.000 0.954 104 T CB 0.911 69.850 68.868 0.118 0.000 0.934 104 T HN 0.402 nan 8.240 nan 0.000 0.440 105 L N 3.947 124.793 121.223 -0.629 0.000 2.307 105 L HA 0.668 5.008 4.340 0.001 0.000 0.282 105 L C -0.279 176.139 176.870 -0.755 0.000 1.051 105 L CA 0.324 54.548 54.840 -1.027 0.000 0.804 105 L CB 1.144 42.049 42.059 -1.924 0.000 1.197 105 L HN 0.610 nan 8.230 nan 0.000 0.431 106 T N 6.234 120.439 114.554 -0.582 0.000 2.848 106 T HA 0.607 4.957 4.350 0.001 0.000 0.285 106 T C -0.391 174.033 174.700 -0.459 0.000 0.995 106 T CA -0.193 61.618 62.100 -0.482 0.000 0.970 106 T CB 1.064 69.751 68.868 -0.301 0.000 0.976 106 T HN 0.424 nan 8.240 nan 0.000 0.441 107 I N 3.109 123.389 120.570 -0.483 0.000 2.410 107 I HA 0.332 4.502 4.170 0.001 0.000 0.286 107 I C 0.011 175.973 176.117 -0.259 0.000 1.009 107 I CA -0.739 60.333 61.300 -0.379 0.000 1.111 107 I CB 1.726 39.438 38.000 -0.481 0.000 1.262 107 I HN 0.438 nan 8.210 nan 0.000 0.443 108 Q N 3.604 123.295 119.800 -0.182 0.000 2.226 108 Q HA 0.311 4.652 4.340 0.001 0.000 0.256 108 Q C 0.198 176.142 176.000 -0.093 0.000 0.962 108 Q CA -0.817 54.910 55.803 -0.127 0.000 0.887 108 Q CB 1.166 29.841 28.738 -0.106 0.000 1.282 108 Q HN 0.543 nan 8.270 nan 0.000 0.449 109 N N 1.386 120.046 118.700 -0.067 0.000 2.688 109 N HA -0.181 4.559 4.740 0.001 0.000 0.258 109 N C -0.646 174.838 175.510 -0.044 0.000 1.016 109 N CA 0.107 53.132 53.050 -0.043 0.000 0.747 109 N CB -0.643 37.821 38.487 -0.039 0.000 0.895 109 N HN 0.497 nan 8.380 nan 0.000 0.543 110 I N -0.003 120.538 120.570 -0.049 0.000 3.245 110 I HA -0.090 4.081 4.170 0.001 0.000 0.290 110 I C 1.063 177.174 176.117 -0.011 0.000 1.269 110 I CA 1.147 62.426 61.300 -0.035 0.000 1.383 110 I CB -0.099 37.883 38.000 -0.029 0.000 1.337 110 I HN 0.600 nan 8.210 nan 0.000 0.599 111 Q N 2.584 122.401 119.800 0.027 0.000 2.574 111 Q HA 0.214 4.554 4.340 0.001 0.000 0.265 111 Q C -0.060 176.041 176.000 0.168 0.000 0.975 111 Q CA -0.750 55.068 55.803 0.025 0.000 0.923 111 Q CB 0.388 29.108 28.738 -0.031 0.000 1.518 111 Q HN 0.556 nan 8.270 nan 0.000 0.401 112 Y N 1.019 121.351 120.300 0.052 0.000 2.248 112 Y HA -0.356 4.194 4.550 0.000 0.000 0.274 112 Y C 1.271 177.208 175.900 0.062 0.000 1.277 112 Y CA 1.904 60.038 58.100 0.056 0.000 1.140 112 Y CB -0.143 38.347 38.460 0.050 0.000 0.934 112 Y HN 0.776 nan 8.280 nan 0.000 0.529 113 E N -0.343 119.988 120.200 0.219 0.000 2.320 113 E HA 0.005 4.355 4.350 0.001 0.000 0.189 113 E C -0.059 176.627 176.600 0.143 0.000 1.100 113 E CA 0.422 56.910 56.400 0.147 0.000 1.009 113 E CB -0.066 29.696 29.700 0.104 0.000 1.145 113 E HN 0.285 nan 8.360 nan 0.000 0.454 114 D N -0.233 120.276 120.400 0.181 0.000 2.500 114 D HA 0.066 4.707 4.640 0.001 0.000 0.217 114 D C -0.292 176.192 176.300 0.307 0.000 1.159 114 D CA -0.201 53.938 54.000 0.231 0.000 0.828 114 D CB 0.214 41.116 40.800 0.171 0.000 1.039 114 D HN 0.104 nan 8.370 nan 0.000 0.512 115 N N 1.130 119.967 118.700 0.229 0.000 2.454 115 N HA 0.366 5.107 4.740 0.001 0.000 0.254 115 N C 0.797 176.441 175.510 0.223 0.000 1.228 115 N CA 0.907 54.089 53.050 0.220 0.000 0.900 115 N CB 1.464 40.031 38.487 0.133 0.000 1.089 115 N HN 0.174 nan 8.380 nan 0.000 0.449 116 G N 0.250 109.204 108.800 0.256 0.000 2.362 116 G HA2 0.094 4.055 3.960 0.001 0.000 0.288 116 G HA3 0.094 4.055 3.960 0.001 0.000 0.288 116 G C -1.588 173.428 174.900 0.193 0.000 1.305 116 G CA -0.797 44.390 45.100 0.146 0.000 0.910 116 G HN 0.322 nan 8.290 nan 0.000 0.518 117 I N 0.151 120.755 120.570 0.055 0.000 2.392 117 I HA 0.544 4.715 4.170 0.001 0.000 0.295 117 I C -0.947 175.213 176.117 0.070 0.000 0.985 117 I CA -1.186 60.203 61.300 0.149 0.000 1.221 117 I CB 0.943 39.022 38.000 0.132 0.000 1.366 117 I HN 0.426 nan 8.210 nan 0.000 0.467 118 Y N 6.329 126.789 120.300 0.266 0.000 2.331 118 Y HA 0.602 5.152 4.550 0.000 0.000 0.334 118 Y C -0.110 176.061 175.900 0.452 0.000 0.960 118 Y CA -1.033 57.295 58.100 0.380 0.000 1.130 118 Y CB 1.515 40.314 38.460 0.565 0.000 1.164 118 Y HN 0.473 nan 8.280 nan 0.000 0.458 119 F N 0.666 120.847 119.950 0.383 0.000 2.643 119 F HA 0.863 5.390 4.527 0.000 0.000 0.314 119 F C -0.908 174.897 175.800 0.009 0.000 1.096 119 F CA -1.886 56.200 58.000 0.143 0.000 0.953 119 F CB 0.735 39.748 39.000 0.022 0.000 1.345 119 F HN 0.495 nan 8.300 nan 0.000 0.468 120 c N 0.440 118.908 118.600 -0.220 0.000 2.454 120 c HA 0.878 5.448 4.570 0.001 0.000 0.336 120 c C -0.686 173.341 174.090 -0.105 0.000 1.189 120 c CA -0.953 55.063 56.329 -0.521 0.000 1.877 120 c CB 1.264 43.084 42.510 -1.150 0.000 2.348 120 c HN 0.973 nan 8.230 nan 0.000 0.508 121 K N 0.642 121.009 120.400 -0.056 0.000 2.340 121 K HA 0.674 4.995 4.320 0.001 0.000 0.244 121 K C -1.252 175.318 176.600 -0.050 0.000 0.973 121 K CA -0.338 55.950 56.287 0.002 0.000 0.828 121 K CB 2.003 34.528 32.500 0.041 0.000 1.226 121 K HN 0.855 nan 8.250 nan 0.000 0.437 122 Q N 2.082 121.856 119.800 -0.043 0.000 2.281 122 Q HA 0.202 4.542 4.340 0.001 0.000 0.263 122 Q C -1.365 174.623 176.000 -0.019 0.000 0.989 122 Q CA -0.602 55.172 55.803 -0.047 0.000 0.852 122 Q CB 1.588 30.272 28.738 -0.090 0.000 1.337 122 Q HN 0.437 nan 8.270 nan 0.000 0.418 134 S N 0.152 115.853 115.700 0.003 0.000 2.689 134 S HA 0.469 4.939 4.470 0.001 0.000 0.306 134 S C 1.655 176.226 174.600 -0.049 0.000 1.104 134 S CA -0.099 58.109 58.200 0.013 0.000 0.973 134 S CB 1.173 64.408 63.200 0.058 0.000 1.121 134 S HN 0.801 nan 8.310 nan 0.000 0.523 135 C N 0.221 119.508 119.300 -0.021 0.000 2.472 135 C HA 0.564 5.025 4.460 0.001 0.000 0.278 135 C C 1.663 176.623 174.990 -0.049 0.000 1.447 135 C CA -0.211 58.764 59.018 -0.071 0.000 1.773 135 C CB -2.215 25.502 27.740 -0.039 0.000 1.793 135 C HN 1.803 nan 8.230 nan 0.000 0.544 136 G N 0.512 109.341 108.800 0.047 0.000 2.749 136 G HA2 0.006 3.967 3.960 0.001 0.000 0.242 136 G HA3 0.006 3.967 3.960 0.001 0.000 0.242 136 G C -0.464 174.411 174.900 -0.041 0.000 1.364 136 G CA -0.007 45.160 45.100 0.112 0.000 0.888 136 G HN 0.799 nan 8.290 nan 0.000 0.566 137 T N 0.430 114.936 114.554 -0.079 0.000 2.856 137 T HA 0.584 4.934 4.350 0.001 0.000 0.283 137 T C -0.166 174.435 174.700 -0.165 0.000 1.008 137 T CA -0.351 61.552 62.100 -0.329 0.000 0.997 137 T CB 2.066 70.405 68.868 -0.882 0.000 0.992 137 T HN 0.688 nan 8.240 nan 0.000 0.454 138 E N 2.099 122.159 120.200 -0.233 0.000 2.156 138 E HA 0.472 4.823 4.350 0.001 0.000 0.279 138 E C -1.381 175.268 176.600 0.083 0.000 0.965 138 E CA -0.775 55.610 56.400 -0.026 0.000 0.789 138 E CB 0.896 30.541 29.700 -0.093 0.000 1.098 138 E HN 0.354 nan 8.360 nan 0.000 0.397 139 L N 5.917 127.276 121.223 0.227 0.000 2.296 139 L HA 0.438 4.778 4.340 0.001 0.000 0.286 139 L C -1.679 175.311 176.870 0.200 0.000 1.023 139 L CA -0.693 54.279 54.840 0.222 0.000 0.812 139 L CB 1.403 43.618 42.059 0.260 0.000 1.223 139 L HN 0.531 nan 8.230 nan 0.000 0.421 140 L N 6.340 127.658 121.223 0.158 0.000 2.343 140 L HA 0.632 4.972 4.340 0.001 0.000 0.278 140 L C -0.972 175.965 176.870 0.112 0.000 0.996 140 L CA -0.301 54.613 54.840 0.124 0.000 0.831 140 L CB 1.748 43.871 42.059 0.107 0.000 1.232 140 L HN 0.431 nan 8.230 nan 0.000 0.413 141 V N 6.043 126.035 119.914 0.129 0.000 2.785 141 V HA 0.338 4.458 4.120 0.001 0.000 0.300 141 V C 0.757 176.968 176.094 0.195 0.000 1.062 141 V CA -0.193 62.223 62.300 0.194 0.000 1.029 141 V CB 1.464 33.506 31.823 0.365 0.000 1.024 141 V HN 0.894 nan 8.190 nan 0.000 0.477 142 L N 1.507 122.863 121.223 0.221 0.000 3.031 142 L HA 0.721 5.061 4.340 0.001 0.000 0.167 142 L C 1.140 178.164 176.870 0.257 0.000 1.203 142 L CA 0.719 55.667 54.840 0.180 0.000 0.857 142 L CB -0.290 41.800 42.059 0.052 0.000 1.368 142 L HN 0.929 nan 8.230 nan 0.000 0.534 143 G N -0.302 108.557 108.800 0.097 0.000 2.301 143 G HA2 -0.061 3.900 3.960 0.001 0.000 0.194 143 G HA3 -0.061 3.900 3.960 0.001 0.000 0.194 143 G C -1.307 173.554 174.900 -0.065 0.000 1.266 143 G CA -0.570 44.610 45.100 0.133 0.000 1.210 143 G HN -0.011 nan 8.290 nan 0.000 0.524 144 F N 0.000 119.970 119.950 0.034 0.000 2.286 144 F HA 0.000 4.528 4.527 0.001 0.000 0.279 144 F CA 0.000 58.013 58.000 0.021 0.000 1.383 144 F CB 0.000 39.002 39.000 0.003 0.000 1.145 144 F HN 0.000 nan 8.300 nan 0.000 0.574