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 3bkt_1_D DATA FIRST_RESID 50 DATA SEQUENCE TQGFAVLSYV YEHEXXXLAS RIVSTQHHHH DLSVATLHVH INHDDCLEIA DATA SEQUENCE VLKGDMGDVQ HFADDVIAQR GVRHGHLQCL PK 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 50 T HA 0.000 nan 4.350 nan 0.000 0.228 50 T C 0.000 174.687 174.700 -0.021 0.000 1.109 50 T CA 0.000 62.094 62.100 -0.010 0.000 1.349 50 T CB 0.000 68.865 68.868 -0.006 0.000 0.612 51 Q N 0.611 120.397 119.800 -0.023 0.000 2.297 51 Q HA 0.885 5.225 4.340 -0.000 0.000 0.268 51 Q C 0.265 176.245 176.000 -0.033 0.000 1.045 51 Q CA 0.023 55.800 55.803 -0.045 0.000 0.861 51 Q CB 2.131 30.838 28.738 -0.050 0.000 1.344 51 Q HN 1.409 nan 8.270 nan 0.000 0.452 52 G N 0.202 108.954 108.800 -0.079 0.000 2.399 52 G HA2 0.329 4.289 3.960 -0.000 0.000 0.256 52 G HA3 0.329 4.289 3.960 -0.000 0.000 0.256 52 G C -1.863 172.941 174.900 -0.160 0.000 1.236 52 G CA -0.677 44.414 45.100 -0.014 0.000 0.914 52 G HN 0.371 nan 8.290 nan 0.000 0.482 53 F N 0.542 120.465 119.950 -0.045 0.000 2.594 53 F HA 0.873 5.399 4.527 -0.001 0.000 0.335 53 F C 0.662 176.423 175.800 -0.065 0.000 1.058 53 F CA 0.167 58.132 58.000 -0.058 0.000 0.981 53 F CB 2.555 41.526 39.000 -0.048 0.000 1.289 53 F HN 0.889 nan 8.300 nan 0.000 0.490 54 A N 0.382 123.270 122.820 0.113 0.000 2.610 54 A HA 0.794 5.114 4.320 -0.000 0.000 0.291 54 A C -2.148 175.445 177.584 0.014 0.000 1.086 54 A CA -0.692 51.361 52.037 0.027 0.000 0.677 54 A CB 1.499 20.475 19.000 -0.041 0.000 1.278 54 A HN 0.456 nan 8.150 nan 0.000 0.414 55 V N 1.109 121.020 119.914 -0.006 0.000 2.483 55 V HA 0.610 4.730 4.120 -0.000 0.000 0.297 55 V C -1.128 174.968 176.094 0.004 0.000 1.027 55 V CA -0.360 61.941 62.300 0.003 0.000 0.855 55 V CB 1.305 33.132 31.823 0.007 0.000 0.995 55 V HN 0.861 nan 8.190 nan 0.000 0.424 56 L N 5.747 127.006 121.223 0.061 0.000 2.343 56 L HA 0.796 5.135 4.340 -0.000 0.000 0.278 56 L C 0.105 177.101 176.870 0.210 0.000 0.996 56 L CA 0.224 55.161 54.840 0.161 0.000 0.831 56 L CB 1.886 44.106 42.059 0.269 0.000 1.232 56 L HN 0.759 nan 8.230 nan 0.000 0.413 57 S N 3.780 119.595 115.700 0.192 0.000 2.537 57 S HA 0.929 5.398 4.470 -0.000 0.000 0.301 57 S C -0.925 173.807 174.600 0.220 0.000 1.092 57 S CA -0.514 57.725 58.200 0.065 0.000 1.048 57 S CB 1.600 64.832 63.200 0.053 0.000 1.053 57 S HN 0.682 nan 8.310 nan 0.000 0.501 58 Y N -2.042 118.342 120.300 0.140 0.000 2.662 58 Y HA 0.724 5.274 4.550 -0.000 0.000 0.334 58 Y C -1.746 174.265 175.900 0.184 0.000 1.185 58 Y CA -1.528 56.677 58.100 0.174 0.000 1.074 58 Y CB 0.472 39.033 38.460 0.169 0.000 1.330 58 Y HN 0.515 nan 8.280 nan 0.000 0.458 59 V N 2.781 122.912 119.914 0.362 0.000 2.628 59 V HA 0.709 4.829 4.120 -0.000 0.000 0.306 59 V C -1.155 175.178 176.094 0.398 0.000 1.045 59 V CA -0.783 61.669 62.300 0.253 0.000 0.905 59 V CB 1.460 33.409 31.823 0.211 0.000 0.997 59 V HN 0.905 nan 8.190 nan 0.000 0.436 60 Y N 0.556 120.962 120.300 0.177 0.000 2.638 60 Y HA 0.654 5.204 4.550 -0.001 0.000 0.335 60 Y C -0.709 175.278 175.900 0.146 0.000 1.155 60 Y CA -1.362 56.836 58.100 0.163 0.000 1.046 60 Y CB 1.305 39.881 38.460 0.192 0.000 1.303 60 Y HN 0.549 nan 8.280 nan 0.000 0.460 61 E N 1.747 122.086 120.200 0.231 0.000 2.152 61 E HA 0.095 4.445 4.350 -0.000 0.000 0.285 61 E C -0.086 176.631 176.600 0.196 0.000 1.043 61 E CA -0.231 56.227 56.400 0.097 0.000 0.839 61 E CB 0.482 30.209 29.700 0.046 0.000 1.069 61 E HN 0.964 nan 8.360 nan 0.000 0.399 62 H N 2.007 121.171 119.070 0.156 0.000 2.423 62 H HA 0.026 4.582 4.556 -0.000 0.000 0.297 62 H C 0.815 176.267 175.328 0.207 0.000 1.075 62 H CA 0.612 56.824 56.048 0.273 0.000 1.342 62 H CB 0.258 30.137 29.762 0.196 0.000 1.395 62 H HN 0.395 nan 8.280 nan 0.000 0.530 68 A N -0.296 122.677 122.820 0.256 0.000 1.892 68 A HA -0.224 4.096 4.320 -0.000 0.000 0.218 68 A C 2.298 179.963 177.584 0.135 0.000 1.188 68 A CA 2.752 54.982 52.037 0.320 0.000 0.631 68 A CB -0.979 18.298 19.000 0.462 0.000 0.822 68 A HN 0.523 nan 8.150 nan 0.000 0.447 69 S N -0.955 114.806 115.700 0.102 0.000 2.356 69 S HA -0.174 4.296 4.470 -0.000 0.000 0.223 69 S C 2.453 177.061 174.600 0.013 0.000 1.032 69 S CA 2.079 60.308 58.200 0.049 0.000 1.005 69 S CB -0.508 62.716 63.200 0.040 0.000 0.867 69 S HN 0.814 nan 8.310 nan 0.000 0.449 70 R N 0.980 121.480 120.500 -0.001 0.000 2.096 70 R HA 0.093 4.433 4.340 -0.000 0.000 0.235 70 R C 2.179 178.447 176.300 -0.053 0.000 1.127 70 R CA 1.814 57.900 56.100 -0.023 0.000 0.968 70 R CB -1.519 28.760 30.300 -0.035 0.000 0.861 70 R HN 0.694 nan 8.270 nan 0.000 0.440 71 I N 0.347 120.854 120.570 -0.105 0.000 2.252 71 I HA -0.196 3.974 4.170 -0.000 0.000 0.245 71 I C 2.349 178.451 176.117 -0.025 0.000 1.102 71 I CA 1.141 62.350 61.300 -0.152 0.000 1.385 71 I CB -0.154 37.661 38.000 -0.308 0.000 1.064 71 I HN 0.148 nan 8.210 nan 0.000 0.414 72 V N 0.165 120.108 119.914 0.049 0.000 2.343 72 V HA -0.266 3.853 4.120 -0.000 0.000 0.247 72 V C 2.519 178.687 176.094 0.124 0.000 1.051 72 V CA 2.127 64.508 62.300 0.136 0.000 1.036 72 V CB -0.658 31.235 31.823 0.117 0.000 0.654 72 V HN 0.369 nan 8.190 nan 0.000 0.451 73 S N -0.034 115.673 115.700 0.011 0.000 2.368 73 S HA -0.212 4.258 4.470 -0.000 0.000 0.225 73 S C 2.094 176.706 174.600 0.020 0.000 1.030 73 S CA 1.952 60.119 58.200 -0.056 0.000 0.999 73 S CB -0.509 62.660 63.200 -0.052 0.000 0.844 73 S HN 0.716 nan 8.310 nan 0.000 0.459 74 T N 2.879 117.486 114.554 0.089 0.000 2.720 74 T HA -0.168 4.182 4.350 -0.000 0.000 0.268 74 T C 1.893 176.671 174.700 0.130 0.000 1.037 74 T CA 1.294 63.470 62.100 0.127 0.000 1.144 74 T CB -0.371 68.445 68.868 -0.086 0.000 0.864 74 T HN 0.497 nan 8.240 nan 0.000 0.444 75 Q N 0.139 119.985 119.800 0.077 0.000 2.119 75 Q HA -0.109 4.231 4.340 -0.000 0.000 0.201 75 Q C 2.198 178.398 176.000 0.332 0.000 0.972 75 Q CA 1.071 57.008 55.803 0.225 0.000 0.847 75 Q CB -0.302 28.619 28.738 0.305 0.000 0.903 75 Q HN 0.709 nan 8.270 nan 0.000 0.433 76 H N -0.280 118.868 119.070 0.130 0.000 2.457 76 H HA -0.060 4.496 4.556 -0.001 0.000 0.294 76 H C 1.750 177.138 175.328 0.099 0.000 1.064 76 H CA 0.861 56.961 56.048 0.087 0.000 1.330 76 H CB 0.233 29.945 29.762 -0.084 0.000 1.395 76 H HN 0.358 nan 8.280 nan 0.000 0.541 77 H N 0.014 119.232 119.070 0.247 0.000 2.518 77 H HA -0.048 4.507 4.556 -0.000 0.000 0.289 77 H C 0.537 175.820 175.328 -0.075 0.000 1.051 77 H CA 0.933 57.019 56.048 0.065 0.000 1.280 77 H CB 0.161 29.907 29.762 -0.028 0.000 1.380 77 H HN 0.619 nan 8.280 nan 0.000 0.566 78 H N -0.760 118.466 119.070 0.260 0.000 2.562 78 H HA 0.033 4.589 4.556 -0.001 0.000 0.249 78 H C 1.209 176.622 175.328 0.141 0.000 1.195 78 H CA -0.004 56.173 56.048 0.215 0.000 0.938 78 H CB 0.034 30.023 29.762 0.378 0.000 1.891 78 H HN 0.585 nan 8.280 nan 0.000 0.595 79 H N 0.516 119.671 119.070 0.141 0.000 2.491 79 H HA -0.110 4.446 4.556 -0.001 0.000 0.290 79 H C 1.109 176.436 175.328 -0.001 0.000 1.050 79 H CA 1.658 57.716 56.048 0.017 0.000 1.309 79 H CB -0.029 29.658 29.762 -0.125 0.000 1.392 79 H HN 0.367 nan 8.280 nan 0.000 0.554 80 D N -0.142 119.916 120.400 -0.569 0.000 2.363 80 D HA -0.077 4.562 4.640 -0.000 0.000 0.220 80 D C 1.662 177.852 176.300 -0.184 0.000 0.994 80 D CA 0.270 54.035 54.000 -0.391 0.000 0.890 80 D CB -0.097 40.483 40.800 -0.367 0.000 0.906 80 D HN 0.379 nan 8.370 nan 0.000 0.530 81 L N 0.048 121.202 121.223 -0.116 0.000 2.375 81 L HA 0.203 4.543 4.340 -0.000 0.000 0.215 81 L C 0.766 177.514 176.870 -0.203 0.000 1.108 81 L CA 0.343 55.098 54.840 -0.141 0.000 0.830 81 L CB 0.050 42.061 42.059 -0.080 0.000 0.959 81 L HN 0.037 nan 8.230 nan 0.000 0.457 82 S N -1.664 113.960 115.700 -0.127 0.000 2.545 82 S HA 0.282 4.751 4.470 -0.000 0.000 0.275 82 S C 1.028 175.593 174.600 -0.059 0.000 1.299 82 S CA -0.494 57.640 58.200 -0.110 0.000 1.048 82 S CB 1.203 64.409 63.200 0.009 0.000 0.938 82 S HN 0.040 nan 8.310 nan 0.000 0.496 83 V N 4.161 124.049 119.914 -0.043 0.000 2.391 83 V HA 0.543 4.663 4.120 -0.000 0.000 0.237 83 V C 0.997 177.108 176.094 0.029 0.000 1.046 83 V CA 1.157 63.463 62.300 0.011 0.000 1.053 83 V CB -0.743 31.119 31.823 0.065 0.000 0.704 83 V HN 1.058 nan 8.190 nan 0.000 0.475 84 A N -1.192 121.648 122.820 0.033 0.000 2.586 84 A HA 0.685 5.005 4.320 -0.000 0.000 0.291 84 A C -0.853 176.765 177.584 0.057 0.000 1.062 84 A CA -0.284 51.780 52.037 0.046 0.000 0.666 84 A CB 1.438 20.463 19.000 0.042 0.000 1.281 84 A HN 0.111 nan 8.150 nan 0.000 0.421 85 T N 0.995 115.593 114.554 0.075 0.000 2.886 85 T HA 0.560 4.910 4.350 -0.000 0.000 0.292 85 T C -1.158 173.584 174.700 0.071 0.000 1.012 85 T CA -0.299 61.856 62.100 0.090 0.000 0.982 85 T CB 1.280 70.242 68.868 0.157 0.000 1.018 85 T HN 0.880 nan 8.240 nan 0.000 0.451 86 L N 3.419 124.665 121.223 0.038 0.000 2.295 86 L HA 0.603 4.943 4.340 -0.000 0.000 0.285 86 L C -0.690 176.186 176.870 0.011 0.000 1.035 86 L CA -0.316 54.534 54.840 0.017 0.000 0.806 86 L CB 0.825 42.873 42.059 -0.018 0.000 1.214 86 L HN 0.788 nan 8.230 nan 0.000 0.426 87 H N 3.361 122.370 119.070 -0.102 0.000 2.529 87 H HA 0.760 5.316 4.556 -0.000 0.000 0.348 87 H C -1.587 173.554 175.328 -0.311 0.000 1.079 87 H CA -0.746 55.197 56.048 -0.176 0.000 1.198 87 H CB 1.630 31.313 29.762 -0.132 0.000 1.521 87 H HN 0.462 nan 8.280 nan 0.000 0.514 88 V N 5.371 125.046 119.914 -0.399 0.000 2.588 88 V HA 0.156 4.276 4.120 -0.000 0.000 0.304 88 V C -0.526 175.331 176.094 -0.394 0.000 1.042 88 V CA -0.952 61.145 62.300 -0.338 0.000 0.877 88 V CB 1.575 33.277 31.823 -0.203 0.000 0.996 88 V HN 0.853 nan 8.190 nan 0.000 0.425 89 H N 5.796 124.866 119.070 -0.000 0.000 2.872 89 H HA 0.292 4.847 4.556 -0.001 0.000 0.273 89 H C 1.105 176.391 175.328 -0.071 0.000 1.205 89 H CA -0.135 55.899 56.048 -0.023 0.000 1.342 89 H CB 0.918 30.678 29.762 -0.003 0.000 1.469 89 H HN 0.785 nan 8.280 nan 0.000 0.487 90 I N 0.158 120.717 120.570 -0.019 0.000 2.617 90 I HA -0.052 4.118 4.170 -0.000 0.000 0.256 90 I C 0.076 176.176 176.117 -0.028 0.000 1.167 90 I CA 0.461 61.736 61.300 -0.042 0.000 1.469 90 I CB 0.160 38.116 38.000 -0.073 0.000 1.098 90 I HN 0.330 nan 8.210 nan 0.000 0.436 91 N N -2.013 116.680 118.700 -0.011 0.000 3.364 91 N HA 0.167 4.906 4.740 -0.000 0.000 0.294 91 N C 0.465 175.963 175.510 -0.019 0.000 1.562 91 N CA -0.694 52.337 53.050 -0.032 0.000 0.862 91 N CB 0.155 38.650 38.487 0.014 0.000 1.691 91 N HN -0.141 nan 8.380 nan 0.000 0.572 92 H N -0.799 118.313 119.070 0.069 0.000 2.422 92 H HA -0.021 4.535 4.556 -0.001 0.000 0.298 92 H C -0.043 175.390 175.328 0.175 0.000 1.098 92 H CA 1.808 57.914 56.048 0.097 0.000 1.315 92 H CB 0.135 29.934 29.762 0.062 0.000 1.382 92 H HN 0.537 nan 8.280 nan 0.000 0.523 93 D N -0.068 120.456 120.400 0.207 0.000 2.380 93 D HA 0.017 4.656 4.640 -0.000 0.000 0.212 93 D C 0.025 176.388 176.300 0.105 0.000 1.021 93 D CA 0.402 54.461 54.000 0.099 0.000 0.884 93 D CB 0.497 41.320 40.800 0.039 0.000 1.001 93 D HN 0.222 nan 8.370 nan 0.000 0.506 94 D N 0.035 120.499 120.400 0.107 0.000 2.256 94 D HA 0.287 4.927 4.640 -0.000 0.000 0.246 94 D C -0.409 175.869 176.300 -0.035 0.000 1.042 94 D CA -0.298 53.717 54.000 0.025 0.000 0.841 94 D CB 2.143 42.950 40.800 0.010 0.000 1.223 94 D HN -0.053 nan 8.370 nan 0.000 0.470 95 C N 1.669 120.824 119.300 -0.242 0.000 2.411 95 C HA 0.603 5.063 4.460 -0.000 0.000 0.330 95 C C -0.333 174.370 174.990 -0.480 0.000 1.224 95 C CA -0.803 57.933 59.018 -0.470 0.000 1.770 95 C CB 0.920 28.158 27.740 -0.837 0.000 2.297 95 C HN 0.489 nan 8.230 nan 0.000 0.507 96 L N 3.069 123.994 121.223 -0.497 0.000 2.305 96 L HA 0.598 4.937 4.340 -0.000 0.000 0.284 96 L C -0.374 176.209 176.870 -0.478 0.000 1.013 96 L CA 0.412 55.030 54.840 -0.369 0.000 0.819 96 L CB 0.623 42.527 42.059 -0.259 0.000 1.227 96 L HN 0.727 nan 8.230 nan 0.000 0.417 97 E N 5.019 124.936 120.200 -0.472 0.000 2.266 97 E HA 0.548 4.898 4.350 -0.000 0.000 0.268 97 E C -1.441 174.848 176.600 -0.518 0.000 0.879 97 E CA -0.701 55.419 56.400 -0.466 0.000 0.762 97 E CB 2.576 32.058 29.700 -0.364 0.000 1.199 97 E HN 0.489 nan 8.360 nan 0.000 0.422 98 I N 1.906 122.332 120.570 -0.241 0.000 2.439 98 I HA 0.345 4.515 4.170 -0.000 0.000 0.283 98 I C -0.463 175.647 176.117 -0.012 0.000 1.023 98 I CA -0.384 60.840 61.300 -0.125 0.000 1.100 98 I CB 1.842 39.797 38.000 -0.075 0.000 1.238 98 I HN 0.416 nan 8.210 nan 0.000 0.445 99 A N 6.069 128.931 122.820 0.071 0.000 2.274 99 A HA 0.791 5.111 4.320 -0.000 0.000 0.309 99 A C -0.349 177.252 177.584 0.028 0.000 1.226 99 A CA -0.553 51.546 52.037 0.105 0.000 0.853 99 A CB 0.740 19.887 19.000 0.246 0.000 1.146 99 A HN 0.447 nan 8.150 nan 0.000 0.518 100 V N 4.313 124.233 119.914 0.010 0.000 2.407 100 V HA 0.385 4.505 4.120 -0.000 0.000 0.278 100 V C -0.003 176.059 176.094 -0.054 0.000 1.037 100 V CA -0.050 62.257 62.300 0.012 0.000 0.900 100 V CB 0.779 32.641 31.823 0.065 0.000 0.983 100 V HN 0.747 nan 8.190 nan 0.000 0.459 101 L N 4.631 125.793 121.223 -0.102 0.000 2.333 101 L HA 0.730 5.070 4.340 -0.000 0.000 0.269 101 L C -0.344 176.381 176.870 -0.242 0.000 1.010 101 L CA -0.746 53.947 54.840 -0.245 0.000 0.818 101 L CB 2.011 43.832 42.059 -0.397 0.000 1.306 101 L HN 0.542 nan 8.230 nan 0.000 0.430 102 K N 1.087 121.270 120.400 -0.363 0.000 2.535 102 K HA 0.730 5.049 4.320 -0.000 0.000 0.250 102 K C -0.667 175.688 176.600 -0.409 0.000 0.948 102 K CA -0.105 55.805 56.287 -0.629 0.000 0.796 102 K CB 2.145 34.145 32.500 -0.833 0.000 1.216 102 K HN 0.844 nan 8.250 nan 0.000 0.432 103 G N 2.748 111.331 108.800 -0.361 0.000 2.403 103 G HA2 -0.064 3.895 3.960 -0.000 0.000 0.223 103 G HA3 -0.064 3.895 3.960 -0.000 0.000 0.223 103 G C -1.666 173.143 174.900 -0.150 0.000 1.287 103 G CA -0.664 44.303 45.100 -0.221 0.000 0.982 103 G HN 0.664 nan 8.290 nan 0.000 0.471 104 D N -0.268 120.073 120.400 -0.098 0.000 2.390 104 D HA 0.437 5.077 4.640 -0.000 0.000 0.249 104 D C 1.606 177.875 176.300 -0.052 0.000 1.144 104 D CA -0.122 53.842 54.000 -0.061 0.000 0.880 104 D CB 1.081 41.858 40.800 -0.037 0.000 1.182 104 D HN 0.344 nan 8.370 nan 0.000 0.451 105 M N 3.094 122.670 119.600 -0.040 0.000 2.374 105 M HA 0.119 4.599 4.480 -0.000 0.000 0.264 105 M C 1.795 178.087 176.300 -0.013 0.000 1.067 105 M CA 1.265 56.547 55.300 -0.030 0.000 1.103 105 M CB -0.118 32.470 32.600 -0.020 0.000 1.402 105 M HN 0.612 nan 8.290 nan 0.000 0.444 106 G N -0.689 108.107 108.800 -0.005 0.000 2.394 106 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.214 106 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.214 106 G C 1.176 176.092 174.900 0.026 0.000 1.176 106 G CA 0.829 45.935 45.100 0.009 0.000 0.786 106 G HN 0.361 nan 8.290 nan 0.000 0.533 107 D N 0.445 120.862 120.400 0.028 0.000 2.158 107 D HA -0.114 4.526 4.640 -0.000 0.000 0.197 107 D C 2.725 179.068 176.300 0.072 0.000 0.995 107 D CA 0.728 54.770 54.000 0.069 0.000 0.846 107 D CB -0.414 40.419 40.800 0.055 0.000 0.941 107 D HN 0.205 nan 8.370 nan 0.000 0.456 108 V N 0.599 120.518 119.914 0.008 0.000 2.343 108 V HA -0.254 3.866 4.120 -0.000 0.000 0.247 108 V C 2.467 178.584 176.094 0.039 0.000 1.051 108 V CA 1.601 63.889 62.300 -0.020 0.000 1.036 108 V CB -0.487 31.298 31.823 -0.064 0.000 0.654 108 V HN 0.127 nan 8.190 nan 0.000 0.451 109 Q N -0.074 119.746 119.800 0.034 0.000 2.167 109 Q HA -0.157 4.183 4.340 -0.000 0.000 0.202 109 Q C 2.095 178.124 176.000 0.048 0.000 0.970 109 Q CA 2.267 58.092 55.803 0.037 0.000 0.855 109 Q CB -0.644 28.107 28.738 0.023 0.000 0.911 109 Q HN 0.851 nan 8.270 nan 0.000 0.438 110 H N -1.094 118.017 119.070 0.069 0.000 2.326 110 H HA -0.086 4.470 4.556 -0.000 0.000 0.301 110 H C 1.739 177.089 175.328 0.036 0.000 1.081 110 H CA 1.426 57.526 56.048 0.087 0.000 1.334 110 H CB -1.028 28.826 29.762 0.154 0.000 1.385 110 H HN 0.413 nan 8.280 nan 0.000 0.504 111 F N 1.835 121.647 119.950 -0.230 0.000 2.069 111 F HA -0.087 4.440 4.527 -0.000 0.000 0.298 111 F C 2.920 178.563 175.800 -0.263 0.000 1.113 111 F CA 2.200 59.883 58.000 -0.527 0.000 1.214 111 F CB -0.862 37.849 39.000 -0.482 0.000 0.978 111 F HN 0.435 nan 8.300 nan 0.000 0.474 112 A N 0.191 123.122 122.820 0.185 0.000 1.940 112 A HA -0.180 4.140 4.320 -0.000 0.000 0.219 112 A C 1.934 179.496 177.584 -0.038 0.000 1.176 112 A CA 2.479 54.576 52.037 0.099 0.000 0.631 112 A CB -1.968 17.093 19.000 0.101 0.000 0.814 112 A HN 0.562 nan 8.150 nan 0.000 0.446 113 D N -0.892 119.488 120.400 -0.034 0.000 2.084 113 D HA -0.086 4.553 4.640 -0.000 0.000 0.194 113 D C 1.844 178.086 176.300 -0.096 0.000 0.990 113 D CA 2.585 56.557 54.000 -0.047 0.000 0.826 113 D CB -1.516 39.273 40.800 -0.018 0.000 0.971 113 D HN 0.691 nan 8.370 nan 0.000 0.453 114 D N -0.642 119.680 120.400 -0.130 0.000 2.182 114 D HA 0.032 4.672 4.640 -0.000 0.000 0.201 114 D C 2.293 178.446 176.300 -0.244 0.000 0.986 114 D CA 1.889 55.792 54.000 -0.160 0.000 0.847 114 D CB -0.489 40.224 40.800 -0.144 0.000 0.942 114 D HN 0.453 nan 8.370 nan 0.000 0.467 115 V N -0.026 119.684 119.914 -0.339 0.000 2.374 115 V HA 0.039 4.158 4.120 -0.000 0.000 0.241 115 V C 2.683 178.592 176.094 -0.308 0.000 1.034 115 V CA 0.858 62.907 62.300 -0.418 0.000 1.037 115 V CB -0.141 31.325 31.823 -0.596 0.000 0.682 115 V HN 0.530 nan 8.190 nan 0.000 0.463 116 I N 0.821 121.269 120.570 -0.202 0.000 2.406 116 I HA -0.074 4.096 4.170 -0.000 0.000 0.249 116 I C 2.408 178.482 176.117 -0.072 0.000 1.122 116 I CA 1.298 62.534 61.300 -0.107 0.000 1.431 116 I CB -0.414 37.572 38.000 -0.024 0.000 1.087 116 I HN 0.275 nan 8.210 nan 0.000 0.424 117 A N 0.306 123.084 122.820 -0.070 0.000 2.239 117 A HA -0.024 4.296 4.320 -0.000 0.000 0.209 117 A C 0.949 178.499 177.584 -0.056 0.000 1.171 117 A CA 0.221 52.228 52.037 -0.049 0.000 0.768 117 A CB -0.547 18.429 19.000 -0.040 0.000 0.790 117 A HN 0.430 nan 8.150 nan 0.000 0.478 118 Q N -0.258 119.494 119.800 -0.080 0.000 2.340 118 Q HA 0.442 4.781 4.340 -0.000 0.000 0.249 118 Q C 0.443 176.415 176.000 -0.047 0.000 0.957 118 Q CA -0.264 55.495 55.803 -0.073 0.000 0.882 118 Q CB 0.443 29.116 28.738 -0.109 0.000 1.235 118 Q HN 0.485 nan 8.270 nan 0.000 0.439 119 R N 0.786 121.267 120.500 -0.032 0.000 2.401 119 R HA 0.385 4.724 4.340 -0.000 0.000 0.299 119 R C 1.054 177.354 176.300 -0.000 0.000 1.064 119 R CA 0.600 56.692 56.100 -0.013 0.000 1.000 119 R CB -0.614 29.680 30.300 -0.009 0.000 0.973 119 R HN 1.015 nan 8.270 nan 0.000 0.438 120 G N 0.323 109.134 108.800 0.019 0.000 2.238 120 G HA2 -0.187 3.772 3.960 -0.000 0.000 0.217 120 G HA3 -0.187 3.772 3.960 -0.000 0.000 0.217 120 G C 0.125 175.081 174.900 0.094 0.000 0.996 120 G CA 0.034 45.167 45.100 0.055 0.000 0.632 120 G HN 1.180 nan 8.290 nan 0.000 0.503 121 V N 2.066 122.013 119.914 0.055 0.000 2.461 121 V HA 0.703 4.823 4.120 -0.000 0.000 0.275 121 V C 0.657 176.806 176.094 0.092 0.000 1.047 121 V CA -0.082 62.274 62.300 0.093 0.000 0.955 121 V CB 1.117 32.930 31.823 -0.018 0.000 0.988 121 V HN 0.475 nan 8.190 nan 0.000 0.471 122 R N 2.357 122.947 120.500 0.149 0.000 2.892 122 R HA 0.629 4.969 4.340 -0.000 0.000 0.265 122 R C 0.174 176.564 176.300 0.150 0.000 1.025 122 R CA -0.942 55.189 56.100 0.052 0.000 0.982 122 R CB 0.631 30.918 30.300 -0.023 0.000 1.185 122 R HN 0.730 nan 8.270 nan 0.000 0.484 123 H N -1.372 117.759 119.070 0.102 0.000 2.820 123 H HA -0.141 4.416 4.556 0.001 0.000 0.295 123 H C 0.151 175.568 175.328 0.149 0.000 1.187 123 H CA 0.893 57.000 56.048 0.098 0.000 1.144 123 H CB -1.409 28.398 29.762 0.075 0.000 1.354 123 H HN 0.840 nan 8.280 nan 0.000 0.395 124 G N -0.008 108.932 108.800 0.234 0.000 2.441 124 G HA2 0.294 4.254 3.960 -0.000 0.000 0.243 124 G HA3 0.294 4.254 3.960 -0.000 0.000 0.243 124 G C -0.465 174.608 174.900 0.288 0.000 1.281 124 G CA 0.117 45.375 45.100 0.262 0.000 0.854 124 G HN 0.475 nan 8.290 nan 0.000 0.560 125 H N 0.892 120.056 119.070 0.157 0.000 3.026 125 H HA 0.461 5.017 4.556 -0.001 0.000 0.352 125 H C -1.604 173.791 175.328 0.112 0.000 1.090 125 H CA -0.855 55.260 56.048 0.111 0.000 1.268 125 H CB 1.636 31.452 29.762 0.090 0.000 1.816 125 H HN 0.496 nan 8.280 nan 0.000 0.518 126 L N 4.224 125.235 121.223 -0.352 0.000 2.313 126 L HA 0.492 4.831 4.340 -0.000 0.000 0.283 126 L C -0.986 175.579 176.870 -0.508 0.000 1.013 126 L CA -0.070 54.596 54.840 -0.290 0.000 0.816 126 L CB 1.504 43.504 42.059 -0.099 0.000 1.236 126 L HN 0.724 nan 8.230 nan 0.000 0.419 127 Q N 4.863 124.474 119.800 -0.315 0.000 2.348 127 Q HA 0.452 4.792 4.340 -0.000 0.000 0.265 127 Q C -1.136 174.820 176.000 -0.072 0.000 0.998 127 Q CA -0.607 55.089 55.803 -0.180 0.000 0.831 127 Q CB 1.714 30.396 28.738 -0.094 0.000 1.251 127 Q HN 0.641 nan 8.270 nan 0.000 0.456 128 C N 3.245 122.518 119.300 -0.045 0.000 2.388 128 C HA 0.465 4.924 4.460 -0.000 0.000 0.362 128 C C 0.242 175.240 174.990 0.013 0.000 1.266 128 C CA -0.496 58.516 59.018 -0.012 0.000 2.028 128 C CB -0.187 27.546 27.740 -0.012 0.000 2.440 128 C HN 0.757 nan 8.230 nan 0.000 0.547 129 L N 5.373 126.621 121.223 0.042 0.000 2.556 129 L HA 0.283 4.622 4.340 -0.000 0.000 0.243 129 L C -2.075 174.842 176.870 0.078 0.000 1.331 129 L CA -1.177 53.699 54.840 0.060 0.000 0.927 129 L CB 0.454 42.561 42.059 0.079 0.000 1.219 129 L HN 0.484 nan 8.230 nan 0.000 0.490 130 P HA 0.119 nan 4.420 nan 0.000 0.269 130 P C 0.333 177.665 177.300 0.053 0.000 1.209 130 P CA -0.023 63.101 63.100 0.041 0.000 0.776 130 P CB 0.556 32.269 31.700 0.021 0.000 0.876 131 K N 0.000 120.433 120.400 0.056 0.000 2.780 131 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 131 K CA 0.000 56.324 56.287 0.061 0.000 0.838 131 K CB 0.000 32.529 32.500 0.049 0.000 1.064 131 K HN 0.000 nan 8.250 nan 0.000 0.543