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 2aob_1_D DATA FIRST_RESID 59 DATA SEQUENCE PWFFGKIPRA KAEEMLSKQR HDGAFLIRES ESAPGDFSLS VKFGNDVQHF DATA SEQUENCE KVLRDGAGKY FLWVVKFNSL NELVDYHRST SVSRNQQIFL RDI 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 59 P HA 0.000 nan 4.420 nan 0.000 0.216 59 P C 0.000 177.193 177.300 -0.178 0.000 1.155 59 P CA 0.000 62.894 63.100 -0.344 0.000 0.800 59 P CB 0.000 31.569 31.700 -0.219 0.000 0.726 60 W N -0.285 121.025 121.300 0.017 0.000 3.211 60 W HA 0.467 5.128 4.660 0.002 0.000 0.292 60 W C -0.243 176.406 176.519 0.217 0.000 1.268 60 W CA -0.357 56.983 57.345 -0.008 0.000 1.702 60 W CB -0.415 28.834 29.460 -0.351 0.000 1.092 60 W HN -0.167 nan 8.180 nan 0.000 0.643 61 F N 1.767 121.772 119.950 0.092 0.000 2.424 61 F HA 0.314 4.843 4.527 0.002 0.000 0.356 61 F C -0.354 175.476 175.800 0.049 0.000 1.110 61 F CA -0.988 57.105 58.000 0.155 0.000 1.161 61 F CB 0.399 39.313 39.000 -0.144 0.000 1.115 61 F HN -0.239 nan 8.300 nan 0.000 0.507 62 F N 4.377 124.005 119.950 -0.537 0.000 2.805 62 F HA 0.339 4.868 4.527 0.003 0.000 0.317 62 F C 1.165 176.695 175.800 -0.450 0.000 1.146 62 F CA 0.082 57.872 58.000 -0.349 0.000 1.265 62 F CB 0.084 38.975 39.000 -0.181 0.000 0.992 62 F HN 0.814 nan 8.300 nan 0.000 0.511 63 G N 1.072 109.406 108.800 -0.776 0.000 2.581 63 G HA2 -0.328 3.633 3.960 0.002 0.000 0.291 63 G HA3 -0.328 3.633 3.960 0.002 0.000 0.291 63 G C 0.743 175.567 174.900 -0.127 0.000 1.277 63 G CA 0.276 45.164 45.100 -0.353 0.000 0.959 63 G HN 0.510 nan 8.290 nan 0.000 0.554 64 K N -0.812 119.583 120.400 -0.008 0.000 3.173 64 K HA 0.760 5.081 4.320 0.002 0.000 0.255 64 K C 1.219 177.829 176.600 0.017 0.000 1.235 64 K CA 1.147 57.446 56.287 0.020 0.000 1.250 64 K CB -0.995 31.526 32.500 0.036 0.000 1.382 64 K HN 2.228 nan 8.250 nan 0.000 0.421 65 I N 0.140 120.719 120.570 0.015 0.000 2.836 65 I HA 0.667 4.839 4.170 0.002 0.000 0.285 65 I C -1.106 175.023 176.117 0.019 0.000 1.174 65 I CA -1.445 59.867 61.300 0.020 0.000 1.405 65 I CB 0.430 38.443 38.000 0.022 0.000 1.385 65 I HN 0.457 nan 8.210 nan 0.000 0.594 66 P HA 0.367 nan 4.420 nan 0.000 0.283 66 P C 1.000 178.305 177.300 0.008 0.000 1.271 66 P CA 0.013 63.116 63.100 0.005 0.000 0.841 66 P CB 0.829 32.526 31.700 -0.006 0.000 1.122 67 R N 0.894 121.379 120.500 -0.025 0.000 2.153 67 R HA -0.238 4.104 4.340 0.002 0.000 0.252 67 R C 2.069 178.383 176.300 0.024 0.000 1.158 67 R CA 2.676 58.739 56.100 -0.062 0.000 0.975 67 R CB -0.818 29.319 30.300 -0.271 0.000 0.871 67 R HN 0.506 nan 8.270 nan 0.000 0.450 68 A N 0.339 123.160 122.820 0.002 0.000 1.872 68 A HA -0.082 4.239 4.320 0.002 0.000 0.214 68 A C 2.333 179.934 177.584 0.029 0.000 1.187 68 A CA 1.957 54.004 52.037 0.017 0.000 0.614 68 A CB -0.698 18.302 19.000 -0.001 0.000 0.826 68 A HN 0.494 nan 8.150 nan 0.000 0.442 69 K N -0.358 120.054 120.400 0.019 0.000 2.432 69 K HA 0.453 4.775 4.320 0.002 0.000 0.196 69 K C 2.092 178.689 176.600 -0.004 0.000 1.038 69 K CA 1.416 57.708 56.287 0.008 0.000 0.986 69 K CB -1.124 31.380 32.500 0.007 0.000 0.782 69 K HN 0.770 nan 8.250 nan 0.000 0.485 70 A N 2.058 124.892 122.820 0.024 0.000 1.877 70 A HA -0.198 4.123 4.320 0.002 0.000 0.216 70 A C 2.196 179.771 177.584 -0.016 0.000 1.186 70 A CA 1.645 53.681 52.037 -0.000 0.000 0.620 70 A CB -0.263 18.798 19.000 0.102 0.000 0.822 70 A HN 0.690 nan 8.150 nan 0.000 0.443 71 E N -0.460 119.767 120.200 0.045 0.000 2.110 71 E HA -0.152 4.200 4.350 0.002 0.000 0.193 71 E C 2.229 178.828 176.600 -0.001 0.000 0.988 71 E CA 1.291 57.709 56.400 0.029 0.000 0.804 71 E CB -0.426 29.323 29.700 0.082 0.000 0.745 71 E HN 0.785 nan 8.360 nan 0.000 0.458 72 E N 1.503 121.701 120.200 -0.004 0.000 2.023 72 E HA -0.265 4.087 4.350 0.002 0.000 0.196 72 E C 2.252 178.833 176.600 -0.031 0.000 1.003 72 E CA 2.310 58.702 56.400 -0.013 0.000 0.809 72 E CB -1.347 28.349 29.700 -0.008 0.000 0.755 72 E HN 0.359 nan 8.360 nan 0.000 0.449 73 M N 0.549 120.115 119.600 -0.057 0.000 2.073 73 M HA 0.113 4.594 4.480 0.002 0.000 0.258 73 M C 2.840 179.088 176.300 -0.087 0.000 1.070 73 M CA 2.369 57.616 55.300 -0.089 0.000 1.103 73 M CB -1.410 31.084 32.600 -0.177 0.000 1.321 73 M HN 0.420 nan 8.290 nan 0.000 0.405 74 L N 0.105 121.274 121.223 -0.089 0.000 2.141 74 L HA -0.149 4.192 4.340 0.002 0.000 0.209 74 L C 2.879 179.731 176.870 -0.030 0.000 1.094 74 L CA 1.276 56.079 54.840 -0.062 0.000 0.763 74 L CB -0.845 41.178 42.059 -0.059 0.000 0.908 74 L HN 0.558 nan 8.230 nan 0.000 0.437 75 S N 0.318 116.004 115.700 -0.023 0.000 2.374 75 S HA -0.264 4.207 4.470 0.002 0.000 0.227 75 S C 2.396 176.984 174.600 -0.021 0.000 1.037 75 S CA 1.989 60.180 58.200 -0.015 0.000 1.024 75 S CB -0.435 62.759 63.200 -0.010 0.000 0.861 75 S HN 0.580 nan 8.310 nan 0.000 0.456 76 K N 1.248 121.632 120.400 -0.026 0.000 2.439 76 K HA 0.104 4.425 4.320 0.002 0.000 0.197 76 K C 0.912 177.490 176.600 -0.037 0.000 1.041 76 K CA 0.702 56.972 56.287 -0.028 0.000 0.970 76 K CB -0.390 32.095 32.500 -0.026 0.000 0.773 76 K HN 0.308 nan 8.250 nan 0.000 0.479 77 Q N -0.661 119.116 119.800 -0.037 0.000 2.373 77 Q HA 0.286 4.628 4.340 0.002 0.000 0.255 77 Q C 1.655 177.624 176.000 -0.053 0.000 0.980 77 Q CA 0.559 56.334 55.803 -0.047 0.000 0.882 77 Q CB 1.326 30.051 28.738 -0.023 0.000 1.249 77 Q HN 0.470 nan 8.270 nan 0.000 0.438 78 R N 2.504 122.938 120.500 -0.111 0.000 2.112 78 R HA 0.016 4.357 4.340 0.002 0.000 0.216 78 R C 0.449 176.752 176.300 0.004 0.000 1.080 78 R CA 1.221 57.259 56.100 -0.103 0.000 0.996 78 R CB -0.716 29.473 30.300 -0.184 0.000 0.902 78 R HN 0.727 nan 8.270 nan 0.000 0.449 79 H N 1.263 120.347 119.070 0.024 0.000 2.562 79 H HA 0.243 4.800 4.556 0.002 0.000 0.314 79 H C -0.853 174.506 175.328 0.052 0.000 1.079 79 H CA -1.444 54.625 56.048 0.036 0.000 1.349 79 H CB 1.087 30.879 29.762 0.050 0.000 1.432 79 H HN 0.347 nan 8.280 nan 0.000 0.479 80 D N 1.829 122.333 120.400 0.173 0.000 2.525 80 D HA 0.034 4.675 4.640 0.002 0.000 0.235 80 D C 1.428 177.847 176.300 0.198 0.000 1.137 80 D CA 1.758 55.862 54.000 0.173 0.000 0.868 80 D CB 0.743 41.643 40.800 0.167 0.000 1.180 80 D HN 0.951 nan 8.370 nan 0.000 0.465 81 G N 1.285 110.213 108.800 0.213 0.000 2.234 81 G HA2 -0.212 3.749 3.960 0.002 0.000 0.235 81 G HA3 -0.212 3.749 3.960 0.002 0.000 0.235 81 G C 0.551 175.586 174.900 0.226 0.000 0.997 81 G CA 0.228 45.430 45.100 0.170 0.000 0.623 81 G HN 0.920 nan 8.290 nan 0.000 0.514 82 A N 0.344 123.300 122.820 0.227 0.000 2.584 82 A HA 0.556 4.878 4.320 0.002 0.000 0.239 82 A C 0.100 177.839 177.584 0.258 0.000 1.043 82 A CA 1.303 53.475 52.037 0.225 0.000 0.756 82 A CB -0.388 18.683 19.000 0.119 0.000 0.963 82 A HN 1.938 nan 8.150 nan 0.000 0.511 83 F N 0.899 120.862 119.950 0.022 0.000 2.685 83 F HA 0.790 5.317 4.527 0.001 0.000 0.315 83 F C -1.115 174.690 175.800 0.009 0.000 1.126 83 F CA -1.400 56.596 58.000 -0.006 0.000 0.950 83 F CB 1.180 40.163 39.000 -0.028 0.000 1.360 83 F HN 0.683 nan 8.300 nan 0.000 0.469 84 L N 0.358 121.486 121.223 -0.159 0.000 2.491 84 L HA 0.809 5.150 4.340 0.002 0.000 0.254 84 L C -1.797 175.181 176.870 0.179 0.000 1.048 84 L CA -1.089 53.649 54.840 -0.170 0.000 0.855 84 L CB 2.185 44.022 42.059 -0.371 0.000 1.466 84 L HN 0.769 nan 8.230 nan 0.000 0.409 85 I N 0.869 121.600 120.570 0.268 0.000 2.498 85 I HA 0.655 4.826 4.170 0.002 0.000 0.290 85 I C -0.520 175.682 176.117 0.142 0.000 1.032 85 I CA -0.564 60.918 61.300 0.302 0.000 1.073 85 I CB 1.921 40.188 38.000 0.445 0.000 1.251 85 I HN 0.858 nan 8.210 nan 0.000 0.426 86 R N 3.409 123.998 120.500 0.149 0.000 2.950 86 R HA 0.773 5.114 4.340 0.002 0.000 0.253 86 R C -1.193 175.256 176.300 0.248 0.000 1.168 86 R CA -0.952 55.183 56.100 0.058 0.000 1.014 86 R CB 1.599 31.933 30.300 0.057 0.000 1.228 86 R HN 0.331 nan 8.270 nan 0.000 0.487 87 E N 0.292 120.589 120.200 0.162 0.000 2.222 87 E HA 0.217 4.568 4.350 0.002 0.000 0.267 87 E C -1.080 175.549 176.600 0.049 0.000 0.963 87 E CA -0.615 55.866 56.400 0.136 0.000 0.837 87 E CB 1.967 31.731 29.700 0.106 0.000 1.183 87 E HN 0.516 nan 8.360 nan 0.000 0.403 88 S N 1.314 117.010 115.700 -0.006 0.000 2.531 88 S HA -0.020 4.451 4.470 0.002 0.000 0.279 88 S C 0.892 175.483 174.600 -0.015 0.000 1.305 88 S CA 0.006 58.196 58.200 -0.016 0.000 1.058 88 S CB 0.387 63.565 63.200 -0.038 0.000 0.899 88 S HN 0.572 nan 8.310 nan 0.000 0.493 89 E N 3.480 123.675 120.200 -0.008 0.000 2.274 89 E HA -0.029 4.323 4.350 0.002 0.000 0.194 89 E C 1.700 178.295 176.600 -0.008 0.000 0.996 89 E CA 1.185 57.583 56.400 -0.004 0.000 0.840 89 E CB -0.295 29.402 29.700 -0.005 0.000 0.772 89 E HN 0.690 nan 8.360 nan 0.000 0.491 90 S N 1.399 117.089 115.700 -0.015 0.000 2.807 90 S HA 0.486 4.957 4.470 0.002 0.000 0.247 90 S C 1.596 176.182 174.600 -0.023 0.000 1.078 90 S CA 0.196 58.387 58.200 -0.016 0.000 0.867 90 S CB 0.258 63.449 63.200 -0.015 0.000 0.797 90 S HN 0.220 nan 8.310 nan 0.000 0.515 91 A N 3.183 125.985 122.820 -0.031 0.000 2.981 91 A HA 0.625 4.946 4.320 0.002 0.000 0.280 91 A C -1.197 176.348 177.584 -0.065 0.000 1.743 91 A CA -0.601 51.410 52.037 -0.043 0.000 1.430 91 A CB -1.356 17.618 19.000 -0.043 0.000 1.085 91 A HN 0.472 nan 8.150 nan 0.000 0.597 92 P HA 0.381 nan 4.420 nan 0.000 0.264 92 P C 1.165 178.387 177.300 -0.131 0.000 1.183 92 P CA 0.847 63.903 63.100 -0.073 0.000 0.763 92 P CB 0.381 32.060 31.700 -0.034 0.000 0.807 93 G N 1.672 110.333 108.800 -0.232 0.000 2.176 93 G HA2 -0.169 3.793 3.960 0.002 0.000 0.253 93 G HA3 -0.169 3.793 3.960 0.002 0.000 0.253 93 G C 0.107 174.616 174.900 -0.651 0.000 0.979 93 G CA 0.397 45.267 45.100 -0.383 0.000 0.641 93 G HN 0.926 nan 8.290 nan 0.000 0.530 94 D N 0.086 120.170 120.400 -0.527 0.000 2.303 94 D HA 0.636 5.278 4.640 0.002 0.000 0.236 94 D C -0.164 175.933 176.300 -0.338 0.000 1.068 94 D CA -0.566 53.238 54.000 -0.326 0.000 0.830 94 D CB 0.355 41.065 40.800 -0.150 0.000 1.109 94 D HN 0.006 nan 8.370 nan 0.000 0.496 95 F N 1.477 121.510 119.950 0.139 0.000 2.492 95 F HA 0.582 5.111 4.527 0.003 0.000 0.327 95 F C 0.584 176.451 175.800 0.110 0.000 1.079 95 F CA -0.718 57.379 58.000 0.161 0.000 0.967 95 F CB 2.045 41.176 39.000 0.218 0.000 1.169 95 F HN 0.126 nan 8.300 nan 0.000 0.472 96 S N 2.051 117.940 115.700 0.314 0.000 2.568 96 S HA 0.750 5.221 4.470 0.002 0.000 0.293 96 S C -1.679 173.064 174.600 0.239 0.000 1.089 96 S CA -0.635 57.699 58.200 0.223 0.000 0.945 96 S CB 2.234 65.538 63.200 0.174 0.000 1.077 96 S HN 0.506 nan 8.310 nan 0.000 0.485 97 L N 1.728 123.089 121.223 0.230 0.000 2.362 97 L HA 0.792 5.134 4.340 0.002 0.000 0.275 97 L C -0.976 176.052 176.870 0.265 0.000 0.998 97 L CA 0.012 54.988 54.840 0.227 0.000 0.820 97 L CB 1.673 43.807 42.059 0.125 0.000 1.270 97 L HN 0.580 nan 8.230 nan 0.000 0.415 98 S N 3.886 119.699 115.700 0.188 0.000 2.502 98 S HA 0.885 5.356 4.470 0.002 0.000 0.304 98 S C -1.036 173.617 174.600 0.089 0.000 1.097 98 S CA -0.607 57.606 58.200 0.023 0.000 1.045 98 S CB 1.803 64.961 63.200 -0.070 0.000 1.019 98 S HN 0.493 nan 8.310 nan 0.000 0.481 99 V N 1.535 121.495 119.914 0.077 0.000 2.686 99 V HA 0.713 4.834 4.120 0.002 0.000 0.306 99 V C 0.184 176.356 176.094 0.130 0.000 1.065 99 V CA -1.251 61.145 62.300 0.160 0.000 0.894 99 V CB 1.430 33.378 31.823 0.208 0.000 1.004 99 V HN 0.930 nan 8.190 nan 0.000 0.424 100 K N 2.843 123.324 120.400 0.135 0.000 2.412 100 K HA 0.558 4.879 4.320 0.002 0.000 0.281 100 K C -1.073 175.676 176.600 0.248 0.000 1.027 100 K CA 0.217 56.584 56.287 0.134 0.000 0.989 100 K CB 0.219 32.775 32.500 0.093 0.000 0.935 100 K HN 0.786 nan 8.250 nan 0.000 0.475 101 F N 2.483 122.460 119.950 0.046 0.000 2.671 101 F HA 0.489 5.017 4.527 0.002 0.000 0.332 101 F C 0.945 176.769 175.800 0.039 0.000 1.189 101 F CA 0.027 58.059 58.000 0.053 0.000 0.988 101 F CB 1.224 40.266 39.000 0.069 0.000 1.258 101 F HN 1.163 nan 8.300 nan 0.000 0.471 102 G N 5.524 113.985 108.800 -0.566 0.000 2.611 102 G HA2 -0.462 3.500 3.960 0.002 0.000 0.301 102 G HA3 -0.462 3.500 3.960 0.002 0.000 0.301 102 G C 0.588 175.389 174.900 -0.166 0.000 1.233 102 G CA 0.828 45.677 45.100 -0.418 0.000 0.993 102 G HN 0.901 nan 8.290 nan 0.000 0.553 103 N N 1.918 120.553 118.700 -0.109 0.000 2.398 103 N HA 0.448 5.190 4.740 0.002 0.000 0.188 103 N C 0.717 176.226 175.510 -0.002 0.000 1.122 103 N CA 1.675 54.700 53.050 -0.042 0.000 0.866 103 N CB -0.137 38.331 38.487 -0.031 0.000 0.970 103 N HN 1.097 nan 8.380 nan 0.000 0.462 104 D N -0.324 120.090 120.400 0.023 0.000 2.392 104 D HA 0.669 5.310 4.640 0.002 0.000 0.246 104 D C -0.770 175.578 176.300 0.081 0.000 1.013 104 D CA -0.674 53.366 54.000 0.067 0.000 0.993 104 D CB 1.654 42.520 40.800 0.110 0.000 1.219 104 D HN -0.048 nan 8.370 nan 0.000 0.538 105 V N 1.042 120.993 119.914 0.061 0.000 2.540 105 V HA 0.454 4.576 4.120 0.002 0.000 0.302 105 V C -0.204 175.846 176.094 -0.074 0.000 1.035 105 V CA -0.677 61.615 62.300 -0.013 0.000 0.873 105 V CB 1.268 33.042 31.823 -0.082 0.000 0.992 105 V HN 0.718 nan 8.190 nan 0.000 0.428 106 Q N 3.458 123.208 119.800 -0.083 0.000 2.235 106 Q HA 0.559 4.900 4.340 0.002 0.000 0.256 106 Q C -1.128 174.706 176.000 -0.276 0.000 0.951 106 Q CA -0.673 55.059 55.803 -0.119 0.000 0.890 106 Q CB 1.945 30.670 28.738 -0.020 0.000 1.279 106 Q HN 0.698 nan 8.270 nan 0.000 0.444 107 H N 1.915 120.849 119.070 -0.227 0.000 2.658 107 H HA 0.351 4.908 4.556 0.002 0.000 0.337 107 H C -1.193 173.915 175.328 -0.367 0.000 1.009 107 H CA -0.334 55.641 56.048 -0.122 0.000 1.231 107 H CB 0.829 30.547 29.762 -0.073 0.000 1.508 107 H HN 0.479 nan 8.280 nan 0.000 0.517 108 F N 1.565 121.539 119.950 0.041 0.000 2.469 108 F HA 0.255 4.783 4.527 0.003 0.000 0.332 108 F C 0.576 176.335 175.800 -0.069 0.000 1.103 108 F CA -1.027 56.928 58.000 -0.075 0.000 0.979 108 F CB 1.784 40.697 39.000 -0.145 0.000 1.137 108 F HN 0.243 nan 8.300 nan 0.000 0.463 109 K N 1.737 122.144 120.400 0.011 0.000 2.249 109 K HA 0.455 4.777 4.320 0.002 0.000 0.280 109 K C -1.135 175.434 176.600 -0.052 0.000 1.033 109 K CA -0.278 56.001 56.287 -0.013 0.000 0.946 109 K CB 0.979 33.438 32.500 -0.069 0.000 1.005 109 K HN 0.455 nan 8.250 nan 0.000 0.469 110 V N 6.950 126.880 119.914 0.026 0.000 2.372 110 V HA 0.170 4.291 4.120 0.002 0.000 0.261 110 V C 0.161 176.207 176.094 -0.080 0.000 1.055 110 V CA -0.498 61.806 62.300 0.007 0.000 0.930 110 V CB -0.107 31.834 31.823 0.197 0.000 1.031 110 V HN 0.638 nan 8.190 nan 0.000 0.479 111 L N 6.008 126.990 121.223 -0.402 0.000 2.436 111 L HA 0.517 4.858 4.340 0.002 0.000 0.265 111 L C 0.560 177.152 176.870 -0.464 0.000 1.168 111 L CA -0.182 54.288 54.840 -0.617 0.000 0.815 111 L CB 0.387 41.670 42.059 -1.294 0.000 1.109 111 L HN 0.433 nan 8.230 nan 0.000 0.462 112 R N 1.570 121.943 120.500 -0.211 0.000 2.476 112 R HA 0.276 4.618 4.340 0.002 0.000 0.305 112 R C -1.021 175.327 176.300 0.079 0.000 0.965 112 R CA -0.843 55.202 56.100 -0.091 0.000 0.867 112 R CB 1.568 31.802 30.300 -0.109 0.000 1.176 112 R HN 0.711 nan 8.270 nan 0.000 0.447 113 D N 0.501 121.006 120.400 0.175 0.000 2.511 113 D HA 0.161 4.802 4.640 0.002 0.000 0.276 113 D C 1.182 177.503 176.300 0.036 0.000 1.220 113 D CA -0.456 53.633 54.000 0.149 0.000 1.077 113 D CB 0.164 41.043 40.800 0.132 0.000 1.126 113 D HN 0.417 nan 8.370 nan 0.000 0.583 114 G N -1.588 107.225 108.800 0.021 0.000 2.598 114 G HA2 0.112 4.074 3.960 0.002 0.000 0.215 114 G HA3 0.112 4.074 3.960 0.002 0.000 0.215 114 G C 1.092 175.987 174.900 -0.008 0.000 1.131 114 G CA 0.550 45.652 45.100 0.002 0.000 0.785 114 G HN 0.626 nan 8.290 nan 0.000 0.539 115 A N -0.435 122.378 122.820 -0.011 0.000 2.308 115 A HA 0.506 4.828 4.320 0.002 0.000 0.217 115 A C 1.945 179.510 177.584 -0.031 0.000 1.216 115 A CA 1.077 53.105 52.037 -0.015 0.000 0.864 115 A CB -0.298 18.696 19.000 -0.010 0.000 0.902 115 A HN 1.398 nan 8.150 nan 0.000 0.499 116 G N -0.340 108.424 108.800 -0.061 0.000 2.148 116 G HA2 -0.258 3.704 3.960 0.002 0.000 0.254 116 G HA3 -0.258 3.704 3.960 0.002 0.000 0.254 116 G C 0.094 174.840 174.900 -0.257 0.000 0.981 116 G CA 0.517 45.533 45.100 -0.140 0.000 0.670 116 G HN 0.406 nan 8.290 nan 0.000 0.528 117 K N -0.212 120.110 120.400 -0.129 0.000 2.258 117 K HA 0.576 4.897 4.320 0.002 0.000 0.264 117 K C 0.085 176.628 176.600 -0.096 0.000 1.007 117 K CA -0.413 55.843 56.287 -0.051 0.000 0.941 117 K CB 0.190 32.727 32.500 0.061 0.000 0.966 117 K HN 0.316 nan 8.250 nan 0.000 0.480 118 Y N 1.660 122.075 120.300 0.191 0.000 2.420 118 Y HA 0.563 5.114 4.550 0.003 0.000 0.334 118 Y C 0.021 176.081 175.900 0.267 0.000 1.094 118 Y CA -0.796 57.405 58.100 0.169 0.000 1.126 118 Y CB 1.160 39.667 38.460 0.078 0.000 1.217 118 Y HN 0.524 nan 8.280 nan 0.000 0.462 119 F N -0.816 119.228 119.950 0.156 0.000 2.703 119 F HA 0.525 5.053 4.527 0.002 0.000 0.308 119 F C -1.340 174.452 175.800 -0.012 0.000 1.126 119 F CA -1.146 56.893 58.000 0.065 0.000 0.959 119 F CB 0.847 39.875 39.000 0.047 0.000 1.297 119 F HN 0.322 nan 8.300 nan 0.000 0.441 120 L N -0.137 121.070 121.223 -0.026 0.000 2.388 120 L HA 0.316 4.657 4.340 0.002 0.000 0.209 120 L C -0.532 176.096 176.870 -0.404 0.000 1.061 120 L CA 0.428 55.050 54.840 -0.362 0.000 0.834 120 L CB 0.337 42.090 42.059 -0.509 0.000 1.029 120 L HN 0.626 nan 8.230 nan 0.000 0.473 121 W N -1.340 120.133 121.300 0.288 0.000 2.950 121 W HA 0.483 5.144 4.660 0.002 0.000 0.340 121 W C -0.889 175.731 176.519 0.169 0.000 1.139 121 W CA -0.761 56.704 57.345 0.200 0.000 1.188 121 W CB 1.811 31.315 29.460 0.073 0.000 1.426 121 W HN -0.520 nan 8.180 nan 0.000 0.531 122 V N 3.185 123.293 119.914 0.323 0.000 2.320 122 V HA 0.089 4.210 4.120 0.002 0.000 0.265 122 V C -0.027 175.984 176.094 -0.138 0.000 1.048 122 V CA -0.692 61.614 62.300 0.010 0.000 0.865 122 V CB 0.316 32.119 31.823 -0.033 0.000 1.043 122 V HN 0.373 nan 8.190 nan 0.000 0.474 123 V N 6.384 126.175 119.914 -0.205 0.000 2.149 123 V HA 0.273 4.394 4.120 0.002 0.000 0.245 123 V C 0.412 176.103 176.094 -0.671 0.000 1.349 123 V CA 0.070 62.087 62.300 -0.471 0.000 1.289 123 V CB -1.147 30.510 31.823 -0.276 0.000 1.401 123 V HN 0.808 nan 8.190 nan 0.000 0.501 124 K N 2.438 122.299 120.400 -0.899 0.000 2.508 124 K HA 0.744 5.065 4.320 0.002 0.000 0.260 124 K C -1.506 174.505 176.600 -0.982 0.000 0.949 124 K CA -0.698 55.129 56.287 -0.767 0.000 0.834 124 K CB 2.832 35.137 32.500 -0.325 0.000 1.365 124 K HN 0.212 nan 8.250 nan 0.000 0.437 125 F N 0.385 120.286 119.950 -0.081 0.000 2.563 125 F HA 0.270 4.798 4.527 0.002 0.000 0.316 125 F C 1.124 176.902 175.800 -0.036 0.000 1.076 125 F CA -1.009 56.951 58.000 -0.067 0.000 0.921 125 F CB 1.559 40.522 39.000 -0.061 0.000 1.209 125 F HN 0.530 nan 8.300 nan 0.000 0.462 126 N N 0.228 119.018 118.700 0.151 0.000 2.467 126 N HA 0.002 4.743 4.740 0.002 0.000 0.184 126 N C -0.469 175.090 175.510 0.081 0.000 1.106 126 N CA 0.509 53.609 53.050 0.084 0.000 0.892 126 N CB 0.299 38.821 38.487 0.057 0.000 0.969 126 N HN 0.568 nan 8.380 nan 0.000 0.454 127 S N -1.966 113.796 115.700 0.104 0.000 2.550 127 S HA 0.285 4.756 4.470 0.002 0.000 0.270 127 S C 0.393 175.022 174.600 0.049 0.000 1.145 127 S CA -0.801 57.435 58.200 0.060 0.000 0.852 127 S CB 0.798 64.020 63.200 0.036 0.000 1.119 127 S HN -0.097 nan 8.310 nan 0.000 0.465 128 L N 2.580 123.819 121.223 0.026 0.000 2.079 128 L HA -0.059 4.282 4.340 0.002 0.000 0.210 128 L C 2.680 179.532 176.870 -0.031 0.000 1.081 128 L CA 2.205 57.048 54.840 0.007 0.000 0.752 128 L CB -1.258 40.805 42.059 0.007 0.000 0.896 128 L HN 0.994 nan 8.230 nan 0.000 0.433 129 N N -0.253 118.431 118.700 -0.027 0.000 2.188 129 N HA -0.204 4.537 4.740 0.002 0.000 0.184 129 N C 1.592 177.049 175.510 -0.088 0.000 1.018 129 N CA 1.354 54.379 53.050 -0.043 0.000 0.858 129 N CB 0.085 38.559 38.487 -0.022 0.000 0.989 129 N HN 0.511 nan 8.380 nan 0.000 0.426 130 E N 0.979 121.120 120.200 -0.099 0.000 2.072 130 E HA -0.129 4.222 4.350 0.002 0.000 0.191 130 E C 2.181 178.434 176.600 -0.579 0.000 0.985 130 E CA 0.676 56.958 56.400 -0.196 0.000 0.801 130 E CB -0.112 29.569 29.700 -0.031 0.000 0.750 130 E HN 0.320 nan 8.360 nan 0.000 0.452 131 L N 0.891 121.754 121.223 -0.600 0.000 2.012 131 L HA -0.223 4.118 4.340 0.002 0.000 0.210 131 L C 2.333 179.029 176.870 -0.290 0.000 1.073 131 L CA 1.127 55.535 54.840 -0.720 0.000 0.748 131 L CB -0.156 41.832 42.059 -0.118 0.000 0.891 131 L HN 0.022 nan 8.230 nan 0.000 0.431 132 V N 0.061 119.889 119.914 -0.143 0.000 2.287 132 V HA -0.336 3.786 4.120 0.002 0.000 0.248 132 V C 2.214 178.272 176.094 -0.059 0.000 1.053 132 V CA 2.213 64.486 62.300 -0.045 0.000 1.027 132 V CB -0.701 31.101 31.823 -0.035 0.000 0.646 132 V HN 0.525 nan 8.190 nan 0.000 0.447 133 D N -1.427 118.902 120.400 -0.118 0.000 2.144 133 D HA -0.191 4.451 4.640 0.002 0.000 0.199 133 D C 1.920 178.148 176.300 -0.120 0.000 0.984 133 D CA 1.400 55.341 54.000 -0.098 0.000 0.834 133 D CB -0.191 40.555 40.800 -0.091 0.000 0.955 133 D HN 0.589 nan 8.370 nan 0.000 0.465 134 Y N 1.138 121.225 120.300 -0.356 0.000 2.145 134 Y HA -0.218 4.333 4.550 0.002 0.000 0.286 134 Y C 2.177 177.884 175.900 -0.323 0.000 1.145 134 Y CA 1.698 59.562 58.100 -0.394 0.000 1.148 134 Y CB -0.160 37.903 38.460 -0.661 0.000 0.981 134 Y HN 0.134 nan 8.280 nan 0.000 0.507 135 H N 0.233 119.286 119.070 -0.027 0.000 2.547 135 H HA 0.102 4.659 4.556 0.002 0.000 0.266 135 H C 1.913 177.243 175.328 0.004 0.000 0.988 135 H CA 0.567 56.608 56.048 -0.012 0.000 1.147 135 H CB 0.104 29.888 29.762 0.036 0.000 1.365 135 H HN 0.477 nan 8.280 nan 0.000 0.589 136 R N 0.126 120.652 120.500 0.044 0.000 2.127 136 R HA -0.059 4.283 4.340 0.002 0.000 0.238 136 R C 1.489 177.823 176.300 0.057 0.000 1.134 136 R CA 1.542 57.668 56.100 0.044 0.000 0.975 136 R CB 0.166 30.456 30.300 -0.016 0.000 0.865 136 R HN 0.114 nan 8.270 nan 0.000 0.447 137 S N -1.045 114.636 115.700 -0.032 0.000 2.520 137 S HA 0.098 4.570 4.470 0.002 0.000 0.219 137 S C 0.296 174.934 174.600 0.065 0.000 1.028 137 S CA -0.106 58.051 58.200 -0.072 0.000 0.921 137 S CB 1.259 64.342 63.200 -0.196 0.000 0.844 137 S HN 0.103 nan 8.310 nan 0.000 0.495 138 T N 2.073 116.631 114.554 0.006 0.000 2.824 138 T HA 0.426 4.778 4.350 0.002 0.000 0.282 138 T C -0.250 174.559 174.700 0.181 0.000 0.993 138 T CA -0.383 61.747 62.100 0.050 0.000 0.967 138 T CB 1.814 70.421 68.868 -0.435 0.000 0.960 138 T HN 0.100 nan 8.240 nan 0.000 0.441 139 S N 1.511 117.177 115.700 -0.056 0.000 2.558 139 S HA -0.001 4.470 4.470 0.002 0.000 0.291 139 S C 1.800 176.384 174.600 -0.026 0.000 1.306 139 S CA -0.237 57.701 58.200 -0.437 0.000 1.056 139 S CB 0.160 63.063 63.200 -0.496 0.000 0.836 139 S HN 0.671 nan 8.310 nan 0.000 0.504 140 V N 2.724 122.530 119.914 -0.180 0.000 2.970 140 V HA 0.164 4.286 4.120 0.002 0.000 0.260 140 V C 0.986 176.956 176.094 -0.206 0.000 1.100 140 V CA 1.135 63.232 62.300 -0.338 0.000 1.122 140 V CB -0.669 30.953 31.823 -0.335 0.000 0.721 140 V HN 0.634 nan 8.190 nan 0.000 0.483 141 S N -0.521 115.080 115.700 -0.166 0.000 2.525 141 S HA 0.462 4.933 4.470 0.002 0.000 0.290 141 S C 1.079 175.641 174.600 -0.063 0.000 1.152 141 S CA -0.659 57.474 58.200 -0.111 0.000 1.072 141 S CB 1.548 64.676 63.200 -0.119 0.000 1.027 141 S HN 0.464 nan 8.310 nan 0.000 0.500 142 R N 2.547 123.029 120.500 -0.029 0.000 2.083 142 R HA -0.090 4.251 4.340 0.002 0.000 0.237 142 R C 1.082 177.377 176.300 -0.008 0.000 1.137 142 R CA 1.819 57.918 56.100 -0.003 0.000 0.951 142 R CB -0.208 30.093 30.300 0.003 0.000 0.851 142 R HN 0.610 nan 8.270 nan 0.000 0.434 143 N N -0.726 117.961 118.700 -0.021 0.000 2.571 143 N HA -0.024 4.717 4.740 0.002 0.000 0.195 143 N C 0.866 176.360 175.510 -0.027 0.000 1.040 143 N CA 0.613 53.655 53.050 -0.014 0.000 0.890 143 N CB -0.181 38.302 38.487 -0.008 0.000 1.233 143 N HN 0.188 nan 8.380 nan 0.000 0.435 144 Q N 1.134 120.905 119.800 -0.048 0.000 2.417 144 Q HA 0.281 4.622 4.340 0.002 0.000 0.241 144 Q C -0.303 175.625 176.000 -0.120 0.000 1.008 144 Q CA 0.039 55.803 55.803 -0.065 0.000 0.901 144 Q CB -0.101 28.596 28.738 -0.069 0.000 1.259 144 Q HN 0.306 nan 8.270 nan 0.000 0.489 145 Q N 0.475 120.203 119.800 -0.120 0.000 2.466 145 Q HA 0.551 4.892 4.340 0.002 0.000 0.242 145 Q C -1.101 174.680 176.000 -0.365 0.000 1.046 145 Q CA -0.082 55.576 55.803 -0.242 0.000 0.841 145 Q CB 0.553 29.314 28.738 0.038 0.000 1.193 145 Q HN 0.696 nan 8.270 nan 0.000 0.508 146 I N 2.897 123.069 120.570 -0.664 0.000 2.468 146 I HA 0.392 4.563 4.170 0.002 0.000 0.285 146 I C -1.104 174.667 176.117 -0.577 0.000 1.039 146 I CA -0.642 60.415 61.300 -0.404 0.000 1.074 146 I CB 1.064 38.929 38.000 -0.224 0.000 1.228 146 I HN 0.361 nan 8.210 nan 0.000 0.436 147 F N 5.822 125.770 119.950 -0.002 0.000 2.482 147 F HA 0.501 5.029 4.527 0.001 0.000 0.331 147 F C 0.166 175.964 175.800 -0.004 0.000 1.115 147 F CA -0.733 57.267 58.000 -0.001 0.000 0.955 147 F CB 1.473 40.462 39.000 -0.017 0.000 1.136 147 F HN 0.132 nan 8.300 nan 0.000 0.452 148 L N 4.675 125.987 121.223 0.148 0.000 2.456 148 L HA 0.376 4.717 4.340 0.002 0.000 0.272 148 L C 0.026 176.938 176.870 0.070 0.000 1.189 148 L CA -0.141 54.746 54.840 0.079 0.000 0.846 148 L CB 0.220 42.316 42.059 0.062 0.000 1.111 148 L HN 0.523 nan 8.230 nan 0.000 0.475 149 R N 1.523 122.049 120.500 0.043 0.000 2.584 149 R HA 0.254 4.596 4.340 0.002 0.000 0.276 149 R C -1.424 174.885 176.300 0.015 0.000 1.046 149 R CA -1.069 55.047 56.100 0.028 0.000 0.906 149 R CB 1.837 32.155 30.300 0.031 0.000 1.215 149 R HN 0.590 nan 8.270 nan 0.000 0.449 150 D N 3.242 123.646 120.400 0.007 0.000 2.372 150 D HA 0.114 4.756 4.640 0.002 0.000 0.243 150 D C 1.240 177.541 176.300 0.002 0.000 1.121 150 D CA -0.431 53.571 54.000 0.003 0.000 0.898 150 D CB 0.841 41.641 40.800 -0.001 0.000 1.202 150 D HN 0.200 nan 8.370 nan 0.000 0.428 151 I N 0.000 120.570 120.570 0.001 0.000 2.984 151 I HA 0.000 4.171 4.170 0.002 0.000 0.288 151 I CA 0.000 61.300 61.300 0.000 0.000 1.566 151 I CB 0.000 37.999 38.000 -0.001 0.000 1.214 151 I HN 0.000 nan 8.210 nan 0.000 0.494