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 2xtj_1_P DATA FIRST_RESID 61 DATA SEQUENCE TATFHRCAKD PWRLPGTYVV VLKEETHLSQ SERTARRLQA QAARRGYLTK DATA SEQUENCE ILHVFHGLLP GFLVKMSGDL LELALKLPHV DYIEEDSSVF AQ 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 61 T HA 0.000 nan 4.350 nan 0.000 0.228 61 T C 0.000 174.724 174.700 0.039 0.000 1.109 61 T CA 0.000 62.116 62.100 0.027 0.000 1.349 61 T CB 0.000 68.886 68.868 0.030 0.000 0.612 62 A N 2.325 125.164 122.820 0.031 0.000 2.492 62 A HA 0.588 4.909 4.320 0.002 0.000 0.254 62 A C 0.651 178.256 177.584 0.035 0.000 1.091 62 A CA 0.941 53.002 52.037 0.040 0.000 0.768 62 A CB -0.191 18.819 19.000 0.016 0.000 1.028 62 A HN 0.900 nan 8.150 nan 0.000 0.498 63 T N 1.613 116.195 114.554 0.047 0.000 2.918 63 T HA 0.629 4.981 4.350 0.002 0.000 0.286 63 T C -0.932 173.689 174.700 -0.131 0.000 1.026 63 T CA -0.533 61.548 62.100 -0.033 0.000 1.031 63 T CB 0.656 69.510 68.868 -0.023 0.000 1.046 63 T HN 0.691 nan 8.240 nan 0.000 0.479 64 F N 4.119 123.847 119.950 -0.369 0.000 2.482 64 F HA 0.616 5.144 4.527 0.001 0.000 0.331 64 F C -0.826 174.749 175.800 -0.374 0.000 1.115 64 F CA -0.827 56.980 58.000 -0.323 0.000 0.955 64 F CB 1.149 40.071 39.000 -0.129 0.000 1.136 64 F HN 0.647 nan 8.300 nan 0.000 0.452 65 H N 5.404 124.059 119.070 -0.691 0.000 2.600 65 H HA 0.548 5.105 4.556 0.002 0.000 0.357 65 H C -0.714 174.186 175.328 -0.713 0.000 1.106 65 H CA -0.806 54.904 56.048 -0.563 0.000 1.193 65 H CB 2.045 31.672 29.762 -0.225 0.000 1.594 65 H HN 0.724 nan 8.280 nan 0.000 0.526 66 R N 0.453 120.750 120.500 -0.337 0.000 2.867 66 R HA 0.548 4.889 4.340 0.002 0.000 0.268 66 R C -0.493 175.781 176.300 -0.043 0.000 1.014 66 R CA -0.788 55.213 56.100 -0.164 0.000 0.946 66 R CB 0.999 31.236 30.300 -0.104 0.000 1.208 66 R HN 0.519 nan 8.270 nan 0.000 0.477 67 C N 1.081 120.393 119.300 0.020 0.000 2.642 67 C HA 0.337 4.798 4.460 0.002 0.000 0.420 67 C C 1.970 176.978 174.990 0.030 0.000 1.349 67 C CA 0.428 59.481 59.018 0.058 0.000 1.821 67 C CB -0.188 27.640 27.740 0.147 0.000 2.637 67 C HN 0.912 nan 8.230 nan 0.000 0.605 68 A N 5.018 127.842 122.820 0.008 0.000 1.969 68 A HA 0.029 4.350 4.320 0.002 0.000 0.218 68 A C 1.144 178.684 177.584 -0.073 0.000 1.169 68 A CA 1.195 53.214 52.037 -0.031 0.000 0.635 68 A CB -0.197 18.778 19.000 -0.041 0.000 0.810 68 A HN 0.848 nan 8.150 nan 0.000 0.445 69 K N 1.272 121.604 120.400 -0.113 0.000 2.292 69 K HA 0.103 4.424 4.320 0.002 0.000 0.290 69 K C -0.055 176.445 176.600 -0.167 0.000 1.083 69 K CA 0.026 56.141 56.287 -0.287 0.000 0.918 69 K CB 1.020 33.068 32.500 -0.754 0.000 1.089 69 K HN 0.354 nan 8.250 nan 0.000 0.473 70 D N 3.919 124.247 120.400 -0.121 0.000 2.154 70 D HA -0.183 4.459 4.640 0.002 0.000 0.190 70 D C -0.982 175.333 176.300 0.025 0.000 1.003 70 D CA 1.792 55.773 54.000 -0.031 0.000 0.849 70 D CB -0.266 40.515 40.800 -0.032 0.000 0.942 70 D HN 0.346 nan 8.370 nan 0.000 0.446 71 P HA -0.034 nan 4.420 nan 0.000 0.230 71 P C 0.435 177.960 177.300 0.376 0.000 1.158 71 P CA 0.675 63.852 63.100 0.128 0.000 0.769 71 P CB -0.073 31.677 31.700 0.083 0.000 0.807 72 W N -0.205 121.156 121.300 0.102 0.000 3.211 72 W HA 0.225 4.889 4.660 0.007 0.000 0.292 72 W C 0.667 177.221 176.519 0.059 0.000 1.268 72 W CA -0.572 56.850 57.345 0.129 0.000 1.702 72 W CB -0.837 28.727 29.460 0.174 0.000 1.092 72 W HN -0.118 nan 8.180 nan 0.000 0.643 73 R N 1.452 122.103 120.500 0.252 0.000 2.570 73 R HA 0.154 4.496 4.340 0.002 0.000 0.277 73 R C 0.094 176.455 176.300 0.102 0.000 1.039 73 R CA 0.316 56.504 56.100 0.146 0.000 1.065 73 R CB 0.340 30.710 30.300 0.118 0.000 0.964 73 R HN -0.108 nan 8.270 nan 0.000 0.428 74 L N 5.673 126.923 121.223 0.044 0.000 2.709 74 L HA 0.287 4.628 4.340 0.002 0.000 0.236 74 L C -1.998 174.836 176.870 -0.060 0.000 1.266 74 L CA -2.063 52.775 54.840 -0.003 0.000 0.987 74 L CB 0.917 42.956 42.059 -0.034 0.000 1.306 74 L HN 0.361 nan 8.230 nan 0.000 0.467 75 P HA 0.027 nan 4.420 nan 0.000 0.266 75 P C 0.945 178.199 177.300 -0.077 0.000 1.193 75 P CA 0.979 64.073 63.100 -0.011 0.000 0.770 75 P CB 1.054 32.817 31.700 0.105 0.000 0.836 76 G N 0.903 109.607 108.800 -0.160 0.000 2.195 76 G HA2 -0.146 3.816 3.960 0.002 0.000 0.224 76 G HA3 -0.146 3.816 3.960 0.002 0.000 0.224 76 G C -0.032 174.781 174.900 -0.145 0.000 0.990 76 G CA 0.043 45.142 45.100 -0.001 0.000 0.639 76 G HN 0.726 nan 8.290 nan 0.000 0.514 77 T N 0.374 114.600 114.554 -0.547 0.000 2.881 77 T HA 0.660 5.011 4.350 0.002 0.000 0.290 77 T C -1.389 172.955 174.700 -0.594 0.000 1.000 77 T CA -0.308 61.592 62.100 -0.334 0.000 0.978 77 T CB 1.766 70.555 68.868 -0.132 0.000 0.997 77 T HN 0.306 nan 8.240 nan 0.000 0.443 78 Y N 0.468 120.840 120.300 0.119 0.000 2.492 78 Y HA 0.556 5.110 4.550 0.006 0.000 0.346 78 Y C -0.346 175.605 175.900 0.085 0.000 0.997 78 Y CA -1.305 56.866 58.100 0.118 0.000 1.025 78 Y CB 1.623 40.155 38.460 0.121 0.000 1.263 78 Y HN 0.318 nan 8.280 nan 0.000 0.454 79 V N 3.913 123.945 119.914 0.197 0.000 2.348 79 V HA 0.269 4.391 4.120 0.002 0.000 0.270 79 V C -0.310 175.738 176.094 -0.078 0.000 1.037 79 V CA -0.859 61.490 62.300 0.081 0.000 0.872 79 V CB 0.745 32.593 31.823 0.041 0.000 1.002 79 V HN 0.553 nan 8.190 nan 0.000 0.464 80 V N 6.365 126.102 119.914 -0.295 0.000 2.389 80 V HA 0.255 4.377 4.120 0.002 0.000 0.264 80 V C 0.147 175.943 176.094 -0.496 0.000 1.049 80 V CA -0.233 61.759 62.300 -0.515 0.000 0.932 80 V CB 1.364 32.565 31.823 -1.036 0.000 1.011 80 V HN 0.624 nan 8.190 nan 0.000 0.475 81 V N 7.332 126.952 119.914 -0.489 0.000 2.384 81 V HA 0.451 4.572 4.120 0.002 0.000 0.287 81 V C 0.112 175.983 176.094 -0.371 0.000 1.020 81 V CA -0.426 61.569 62.300 -0.509 0.000 0.850 81 V CB 1.448 32.732 31.823 -0.898 0.000 0.987 81 V HN 0.633 nan 8.190 nan 0.000 0.436 82 L N 3.122 124.235 121.223 -0.183 0.000 2.431 82 L HA 0.541 4.882 4.340 0.002 0.000 0.260 82 L C 0.522 177.371 176.870 -0.036 0.000 1.098 82 L CA -0.910 53.893 54.840 -0.062 0.000 0.800 82 L CB 0.808 42.877 42.059 0.016 0.000 1.210 82 L HN 0.469 nan 8.230 nan 0.000 0.465 83 K N 0.430 120.839 120.400 0.015 0.000 2.397 83 K HA -0.072 4.250 4.320 0.002 0.000 0.265 83 K C 1.141 177.737 176.600 -0.007 0.000 0.982 83 K CA 0.059 56.361 56.287 0.025 0.000 0.931 83 K CB 0.439 32.973 32.500 0.056 0.000 0.943 83 K HN 0.460 nan 8.250 nan 0.000 0.501 84 E N 1.717 121.922 120.200 0.008 0.000 2.086 84 E HA -0.257 4.094 4.350 0.002 0.000 0.205 84 E C 0.495 177.084 176.600 -0.020 0.000 1.027 84 E CA 1.666 58.068 56.400 0.003 0.000 0.830 84 E CB 0.223 29.931 29.700 0.013 0.000 0.751 84 E HN 0.489 nan 8.360 nan 0.000 0.456 85 E N 0.352 120.519 120.200 -0.055 0.000 2.465 85 E HA 0.064 4.416 4.350 0.002 0.000 0.195 85 E C -0.273 176.193 176.600 -0.224 0.000 1.028 85 E CA -0.030 56.313 56.400 -0.095 0.000 0.899 85 E CB 0.434 30.079 29.700 -0.092 0.000 1.032 85 E HN 0.059 nan 8.360 nan 0.000 0.468 86 T N 1.546 115.984 114.554 -0.193 0.000 2.867 86 T HA 0.045 4.396 4.350 0.002 0.000 0.297 86 T C 0.264 174.885 174.700 -0.132 0.000 0.989 86 T CA 0.413 62.351 62.100 -0.270 0.000 1.159 86 T CB 0.221 68.954 68.868 -0.225 0.000 0.928 86 T HN 0.162 nan 8.240 nan 0.000 0.538 87 H N 1.206 120.239 119.070 -0.062 0.000 2.546 87 H HA 0.189 4.747 4.556 0.002 0.000 0.365 87 H C 1.263 176.594 175.328 0.005 0.000 1.220 87 H CA -1.166 54.876 56.048 -0.010 0.000 1.386 87 H CB 0.664 30.417 29.762 -0.014 0.000 1.510 87 H HN 0.378 nan 8.280 nan 0.000 0.591 88 L N 1.391 122.718 121.223 0.173 0.000 2.131 88 L HA -0.198 4.144 4.340 0.002 0.000 0.210 88 L C 2.052 178.947 176.870 0.042 0.000 1.092 88 L CA 1.902 56.793 54.840 0.085 0.000 0.759 88 L CB -0.699 41.356 42.059 -0.006 0.000 0.903 88 L HN 0.706 nan 8.230 nan 0.000 0.435 89 S N -1.671 114.056 115.700 0.045 0.000 2.406 89 S HA -0.180 4.291 4.470 0.002 0.000 0.228 89 S C 1.828 176.451 174.600 0.039 0.000 1.020 89 S CA 0.880 59.094 58.200 0.024 0.000 0.965 89 S CB -0.563 62.649 63.200 0.020 0.000 0.798 89 S HN 0.654 nan 8.310 nan 0.000 0.488 90 Q N 0.991 120.823 119.800 0.054 0.000 2.230 90 Q HA 0.079 4.421 4.340 0.002 0.000 0.202 90 Q C 2.341 178.385 176.000 0.073 0.000 0.963 90 Q CA 1.163 56.989 55.803 0.039 0.000 0.866 90 Q CB -0.253 28.429 28.738 -0.093 0.000 0.931 90 Q HN 0.586 nan 8.270 nan 0.000 0.452 91 S N 0.602 116.349 115.700 0.079 0.000 2.357 91 S HA -0.153 4.318 4.470 0.002 0.000 0.221 91 S C 1.665 176.313 174.600 0.080 0.000 1.031 91 S CA 0.985 59.275 58.200 0.149 0.000 0.982 91 S CB 0.017 63.323 63.200 0.175 0.000 0.853 91 S HN 0.332 nan 8.310 nan 0.000 0.458 92 E N 0.537 120.743 120.200 0.009 0.000 2.085 92 E HA -0.169 4.183 4.350 0.002 0.000 0.194 92 E C 2.448 178.999 176.600 -0.082 0.000 0.994 92 E CA 0.930 57.288 56.400 -0.070 0.000 0.801 92 E CB -0.154 29.509 29.700 -0.062 0.000 0.743 92 E HN 0.385 nan 8.360 nan 0.000 0.453 93 R N 0.173 120.661 120.500 -0.020 0.000 2.083 93 R HA -0.119 4.222 4.340 0.002 0.000 0.237 93 R C 2.517 178.811 176.300 -0.010 0.000 1.137 93 R CA 1.872 57.968 56.100 -0.007 0.000 0.951 93 R CB -0.338 29.983 30.300 0.036 0.000 0.851 93 R HN 0.117 nan 8.270 nan 0.000 0.434 94 T N 0.500 115.083 114.554 0.048 0.000 2.720 94 T HA -0.191 4.161 4.350 0.002 0.000 0.268 94 T C 1.795 176.448 174.700 -0.079 0.000 1.037 94 T CA 1.506 63.659 62.100 0.089 0.000 1.144 94 T CB -0.269 68.771 68.868 0.287 0.000 0.864 94 T HN 0.422 nan 8.240 nan 0.000 0.444 95 A N 1.317 123.892 122.820 -0.409 0.000 1.898 95 A HA -0.073 4.248 4.320 0.002 0.000 0.216 95 A C 2.351 179.701 177.584 -0.391 0.000 1.181 95 A CA 1.598 53.091 52.037 -0.906 0.000 0.620 95 A CB -0.521 17.741 19.000 -1.230 0.000 0.819 95 A HN 0.360 nan 8.150 nan 0.000 0.442 96 R N -0.985 119.371 120.500 -0.239 0.000 2.081 96 R HA -0.115 4.226 4.340 0.002 0.000 0.235 96 R C 2.479 178.725 176.300 -0.089 0.000 1.131 96 R CA 1.729 57.747 56.100 -0.136 0.000 0.960 96 R CB -0.255 29.988 30.300 -0.095 0.000 0.856 96 R HN 0.579 nan 8.270 nan 0.000 0.436 97 R N 0.304 120.763 120.500 -0.069 0.000 2.091 97 R HA -0.167 4.174 4.340 0.002 0.000 0.238 97 R C 2.095 178.377 176.300 -0.030 0.000 1.136 97 R CA 1.472 57.551 56.100 -0.035 0.000 0.959 97 R CB -0.411 29.881 30.300 -0.013 0.000 0.856 97 R HN 0.148 nan 8.270 nan 0.000 0.437 98 L N 1.127 122.329 121.223 -0.035 0.000 2.012 98 L HA -0.216 4.125 4.340 0.002 0.000 0.210 98 L C 2.271 179.131 176.870 -0.017 0.000 1.073 98 L CA 1.985 56.822 54.840 -0.006 0.000 0.748 98 L CB -0.760 41.326 42.059 0.045 0.000 0.891 98 L HN 0.306 nan 8.230 nan 0.000 0.431 99 Q N -1.048 118.726 119.800 -0.045 0.000 2.050 99 Q HA -0.198 4.144 4.340 0.002 0.000 0.202 99 Q C 2.161 178.156 176.000 -0.008 0.000 0.980 99 Q CA 2.140 57.927 55.803 -0.027 0.000 0.840 99 Q CB -0.253 28.451 28.738 -0.056 0.000 0.898 99 Q HN 0.682 nan 8.270 nan 0.000 0.424 100 A N 0.105 122.915 122.820 -0.017 0.000 1.873 100 A HA -0.230 4.092 4.320 0.002 0.000 0.215 100 A C 1.938 179.523 177.584 0.002 0.000 1.186 100 A CA 1.549 53.581 52.037 -0.008 0.000 0.616 100 A CB -0.648 18.343 19.000 -0.015 0.000 0.823 100 A HN 0.495 nan 8.150 nan 0.000 0.442 101 Q N -0.873 118.925 119.800 -0.004 0.000 2.170 101 Q HA -0.108 4.233 4.340 0.002 0.000 0.203 101 Q C 2.118 178.123 176.000 0.008 0.000 0.976 101 Q CA 1.388 57.190 55.803 -0.003 0.000 0.858 101 Q CB -0.256 28.474 28.738 -0.013 0.000 0.907 101 Q HN 0.683 nan 8.270 nan 0.000 0.433 102 A N -0.042 122.788 122.820 0.017 0.000 1.903 102 A HA 0.083 4.405 4.320 0.002 0.000 0.213 102 A C 2.196 179.850 177.584 0.115 0.000 1.185 102 A CA 1.011 53.078 52.037 0.050 0.000 0.628 102 A CB -0.705 18.321 19.000 0.043 0.000 0.830 102 A HN 0.442 nan 8.150 nan 0.000 0.446 103 A N 0.200 123.065 122.820 0.074 0.000 1.917 103 A HA -0.234 4.087 4.320 0.002 0.000 0.219 103 A C 2.203 179.821 177.584 0.056 0.000 1.182 103 A CA 1.848 53.922 52.037 0.061 0.000 0.633 103 A CB -0.584 18.435 19.000 0.031 0.000 0.819 103 A HN 0.530 nan 8.150 nan 0.000 0.448 104 R N -0.583 119.945 120.500 0.046 0.000 2.261 104 R HA -0.112 4.229 4.340 0.002 0.000 0.236 104 R C 1.492 177.826 176.300 0.057 0.000 1.141 104 R CA 1.556 57.679 56.100 0.037 0.000 1.001 104 R CB -0.099 30.216 30.300 0.024 0.000 0.866 104 R HN 0.547 nan 8.270 nan 0.000 0.468 105 R N -2.122 118.441 120.500 0.105 0.000 2.446 105 R HA 0.187 4.529 4.340 0.002 0.000 0.254 105 R C 0.677 177.066 176.300 0.148 0.000 0.918 105 R CA 0.501 56.697 56.100 0.159 0.000 1.069 105 R CB 1.341 31.783 30.300 0.237 0.000 1.194 105 R HN 0.347 nan 8.270 nan 0.000 0.534 106 G N 0.283 109.137 108.800 0.089 0.000 2.144 106 G HA2 -0.273 3.688 3.960 0.002 0.000 0.218 106 G HA3 -0.273 3.688 3.960 0.002 0.000 0.218 106 G C -0.460 174.362 174.900 -0.131 0.000 0.988 106 G CA -0.468 44.605 45.100 -0.046 0.000 0.659 106 G HN 0.231 nan 8.290 nan 0.000 0.522 107 Y N -0.640 119.662 120.300 0.003 0.000 2.330 107 Y HA 0.648 5.199 4.550 0.001 0.000 0.336 107 Y C 0.517 176.424 175.900 0.011 0.000 1.036 107 Y CA -1.172 56.933 58.100 0.008 0.000 1.125 107 Y CB 1.615 40.079 38.460 0.008 0.000 1.194 107 Y HN 0.192 nan 8.280 nan 0.000 0.469 108 L N 4.315 125.625 121.223 0.145 0.000 2.349 108 L HA 0.464 4.805 4.340 0.002 0.000 0.275 108 L C 0.118 177.063 176.870 0.125 0.000 1.115 108 L CA 0.006 54.907 54.840 0.102 0.000 0.820 108 L CB 0.618 42.716 42.059 0.064 0.000 1.135 108 L HN 0.735 nan 8.230 nan 0.000 0.445 109 T N 2.041 116.650 114.554 0.092 0.000 2.841 109 T HA 0.508 4.860 4.350 0.002 0.000 0.283 109 T C -0.415 174.325 174.700 0.067 0.000 1.000 109 T CA -0.898 61.257 62.100 0.091 0.000 0.977 109 T CB 1.194 70.108 68.868 0.077 0.000 0.979 109 T HN 0.650 nan 8.240 nan 0.000 0.446 110 K N 2.987 123.436 120.400 0.081 0.000 2.307 110 K HA 0.452 4.773 4.320 0.002 0.000 0.263 110 K C -0.491 176.152 176.600 0.072 0.000 0.973 110 K CA -1.021 55.302 56.287 0.059 0.000 0.846 110 K CB 0.816 33.351 32.500 0.058 0.000 1.100 110 K HN 0.568 nan 8.250 nan 0.000 0.438 111 I N 7.069 127.659 120.570 0.033 0.000 2.294 111 I HA 0.014 4.185 4.170 0.002 0.000 0.295 111 I C 1.198 177.340 176.117 0.041 0.000 1.098 111 I CA 0.194 61.514 61.300 0.034 0.000 1.277 111 I CB 0.107 38.064 38.000 -0.071 0.000 1.434 111 I HN 0.703 nan 8.210 nan 0.000 0.498 112 L N 4.973 126.246 121.223 0.083 0.000 2.156 112 L HA -0.041 4.300 4.340 0.002 0.000 0.208 112 L C 0.491 177.414 176.870 0.089 0.000 1.095 112 L CA 1.018 55.901 54.840 0.072 0.000 0.770 112 L CB -0.296 41.809 42.059 0.076 0.000 0.914 112 L HN 0.654 nan 8.230 nan 0.000 0.439 113 H N -2.032 116.994 119.070 -0.074 0.000 3.140 113 H HA 0.388 4.946 4.556 0.004 0.000 0.336 113 H C -1.509 173.691 175.328 -0.212 0.000 1.142 113 H CA -0.729 55.202 56.048 -0.196 0.000 1.308 113 H CB 1.332 30.880 29.762 -0.356 0.000 1.970 113 H HN -0.299 nan 8.280 nan 0.000 0.521 114 V N 5.516 125.028 119.914 -0.671 0.000 2.370 114 V HA 0.267 4.389 4.120 0.002 0.000 0.283 114 V C -0.276 175.526 176.094 -0.487 0.000 1.023 114 V CA -0.534 61.556 62.300 -0.350 0.000 0.857 114 V CB 0.497 32.222 31.823 -0.164 0.000 0.985 114 V HN 0.583 nan 8.190 nan 0.000 0.443 115 F N 4.828 124.816 119.950 0.064 0.000 2.502 115 F HA 0.250 4.777 4.527 0.001 0.000 0.371 115 F C 1.283 177.175 175.800 0.152 0.000 1.083 115 F CA 0.268 58.362 58.000 0.157 0.000 1.174 115 F CB -0.023 39.078 39.000 0.168 0.000 1.096 115 F HN 0.661 nan 8.300 nan 0.000 0.545 116 H N 2.545 121.726 119.070 0.185 0.000 2.591 116 H HA 0.132 4.689 4.556 0.002 0.000 0.333 116 H C 1.799 177.214 175.328 0.146 0.000 1.222 116 H CA 0.640 56.761 56.048 0.123 0.000 1.819 116 H CB -0.033 29.766 29.762 0.062 0.000 1.581 116 H HN 0.668 nan 8.280 nan 0.000 0.682 117 G N 0.146 108.720 108.800 -0.378 0.000 3.061 117 G HA2 0.020 3.981 3.960 0.002 0.000 0.208 117 G HA3 0.020 3.981 3.960 0.002 0.000 0.208 117 G C 0.896 175.724 174.900 -0.120 0.000 1.175 117 G CA 0.139 44.969 45.100 -0.451 0.000 0.812 117 G HN 0.321 nan 8.290 nan 0.000 0.523 118 L N -0.955 120.270 121.223 0.003 0.000 2.653 118 L HA 0.511 4.852 4.340 0.002 0.000 0.230 118 L C 0.011 176.877 176.870 -0.006 0.000 1.055 118 L CA 0.631 55.477 54.840 0.010 0.000 0.880 118 L CB 0.505 42.589 42.059 0.042 0.000 1.195 118 L HN 0.170 nan 8.230 nan 0.000 0.492 119 L N -4.300 116.929 121.223 0.011 0.000 2.710 119 L HA 0.669 5.011 4.340 0.002 0.000 0.260 119 L C -2.928 173.971 176.870 0.047 0.000 0.993 119 L CA -1.605 53.225 54.840 -0.017 0.000 0.877 119 L CB 0.318 42.314 42.059 -0.106 0.000 1.461 119 L HN -0.299 nan 8.230 nan 0.000 0.413 120 P HA 0.708 nan 4.420 nan 0.000 0.292 120 P C -0.170 177.163 177.300 0.055 0.000 1.287 120 P CA 0.096 63.245 63.100 0.082 0.000 0.800 120 P CB 1.612 33.337 31.700 0.042 0.000 0.945 121 G N 1.824 110.730 108.800 0.177 0.000 2.333 121 G HA2 0.493 4.454 3.960 0.002 0.000 0.288 121 G HA3 0.493 4.454 3.960 0.002 0.000 0.288 121 G C -1.861 173.288 174.900 0.416 0.000 1.286 121 G CA -0.789 44.387 45.100 0.128 0.000 0.865 121 G HN 0.506 nan 8.290 nan 0.000 0.506 122 F N -2.141 118.008 119.950 0.333 0.000 2.745 122 F HA 0.878 5.406 4.527 0.001 0.000 0.316 122 F C -1.551 174.442 175.800 0.322 0.000 1.155 122 F CA -1.499 56.672 58.000 0.283 0.000 0.937 122 F CB 1.816 40.875 39.000 0.099 0.000 1.361 122 F HN 0.672 nan 8.300 nan 0.000 0.472 123 L N 2.599 124.099 121.223 0.462 0.000 2.325 123 L HA 0.848 5.190 4.340 0.002 0.000 0.281 123 L C -1.535 175.545 176.870 0.351 0.000 1.004 123 L CA -0.774 54.279 54.840 0.355 0.000 0.823 123 L CB 1.574 43.781 42.059 0.247 0.000 1.236 123 L HN 0.801 nan 8.230 nan 0.000 0.415 124 V N 5.488 125.604 119.914 0.337 0.000 2.709 124 V HA 0.548 4.669 4.120 0.002 0.000 0.308 124 V C -0.990 175.259 176.094 0.258 0.000 1.062 124 V CA -0.708 61.784 62.300 0.321 0.000 0.901 124 V CB 1.978 34.061 31.823 0.434 0.000 1.003 124 V HN 0.884 nan 8.190 nan 0.000 0.425 125 K N 8.323 128.837 120.400 0.191 0.000 2.281 125 K HA 0.749 5.070 4.320 0.002 0.000 0.272 125 K C -0.666 176.044 176.600 0.183 0.000 1.048 125 K CA -0.569 55.816 56.287 0.162 0.000 0.898 125 K CB 0.873 33.433 32.500 0.101 0.000 1.128 125 K HN 0.894 nan 8.250 nan 0.000 0.460 126 M N 1.097 120.845 119.600 0.246 0.000 2.682 126 M HA 0.288 4.769 4.480 0.002 0.000 0.272 126 M C -1.062 175.387 176.300 0.249 0.000 1.232 126 M CA -0.779 54.651 55.300 0.216 0.000 0.849 126 M CB 1.720 34.418 32.600 0.162 0.000 1.695 126 M HN 0.408 nan 8.290 nan 0.000 0.481 127 S N 0.457 116.276 115.700 0.198 0.000 2.568 127 S HA 0.319 4.790 4.470 0.002 0.000 0.282 127 S C 1.220 175.866 174.600 0.076 0.000 1.338 127 S CA 0.664 58.973 58.200 0.181 0.000 1.045 127 S CB 0.693 64.053 63.200 0.267 0.000 0.873 127 S HN 0.955 nan 8.310 nan 0.000 0.516 128 G N 2.750 111.612 108.800 0.103 0.000 2.498 128 G HA2 -0.138 3.823 3.960 0.002 0.000 0.219 128 G HA3 -0.138 3.823 3.960 0.002 0.000 0.219 128 G C 0.899 175.709 174.900 -0.151 0.000 1.119 128 G CA 0.629 45.719 45.100 -0.018 0.000 0.766 128 G HN 0.801 nan 8.290 nan 0.000 0.552 129 D N 0.638 120.974 120.400 -0.106 0.000 2.190 129 D HA -0.092 4.550 4.640 0.002 0.000 0.200 129 D C 2.187 178.293 176.300 -0.323 0.000 0.992 129 D CA 0.654 54.550 54.000 -0.174 0.000 0.854 129 D CB -0.130 40.602 40.800 -0.113 0.000 0.936 129 D HN 0.348 nan 8.370 nan 0.000 0.462 130 L N 0.087 121.072 121.223 -0.397 0.000 2.611 130 L HA 0.142 4.483 4.340 0.002 0.000 0.229 130 L C 1.961 178.633 176.870 -0.330 0.000 1.137 130 L CA -0.165 54.439 54.840 -0.394 0.000 0.901 130 L CB 0.084 41.910 42.059 -0.388 0.000 1.098 130 L HN -0.003 nan 8.230 nan 0.000 0.456 131 L N -0.283 120.707 121.223 -0.388 0.000 2.056 131 L HA -0.170 4.171 4.340 0.002 0.000 0.207 131 L C 2.641 179.306 176.870 -0.340 0.000 1.078 131 L CA 1.259 55.816 54.840 -0.471 0.000 0.749 131 L CB -0.201 41.438 42.059 -0.701 0.000 0.901 131 L HN 0.345 nan 8.230 nan 0.000 0.433 132 E N 0.113 120.149 120.200 -0.274 0.000 2.085 132 E HA -0.278 4.074 4.350 0.002 0.000 0.194 132 E C 2.185 178.695 176.600 -0.150 0.000 0.994 132 E CA 1.344 57.631 56.400 -0.189 0.000 0.801 132 E CB -0.004 29.605 29.700 -0.151 0.000 0.743 132 E HN 0.278 nan 8.360 nan 0.000 0.453 133 L N 0.816 121.943 121.223 -0.160 0.000 1.994 133 L HA -0.128 4.213 4.340 0.002 0.000 0.208 133 L C 2.278 179.087 176.870 -0.100 0.000 1.071 133 L CA 2.321 57.087 54.840 -0.123 0.000 0.745 133 L CB -0.696 41.280 42.059 -0.139 0.000 0.892 133 L HN 0.078 nan 8.230 nan 0.000 0.431 134 A N -0.802 121.945 122.820 -0.122 0.000 2.019 134 A HA -0.128 4.194 4.320 0.002 0.000 0.219 134 A C 2.222 179.766 177.584 -0.066 0.000 1.164 134 A CA 1.729 53.720 52.037 -0.077 0.000 0.644 134 A CB -0.896 18.042 19.000 -0.104 0.000 0.805 134 A HN 0.526 nan 8.150 nan 0.000 0.449 135 L N -1.240 119.925 121.223 -0.097 0.000 2.376 135 L HA -0.076 4.265 4.340 0.002 0.000 0.219 135 L C 2.013 178.856 176.870 -0.045 0.000 1.133 135 L CA 1.016 55.816 54.840 -0.067 0.000 0.816 135 L CB -0.183 41.829 42.059 -0.078 0.000 0.933 135 L HN 0.308 nan 8.230 nan 0.000 0.449 136 K N -0.145 120.225 120.400 -0.050 0.000 2.444 136 K HA 0.147 4.469 4.320 0.002 0.000 0.193 136 K C 0.404 176.983 176.600 -0.036 0.000 1.024 136 K CA -0.112 56.150 56.287 -0.041 0.000 1.077 136 K CB 0.208 32.680 32.500 -0.045 0.000 0.833 136 K HN 0.194 nan 8.250 nan 0.000 0.517 137 L N 3.176 124.384 121.223 -0.023 0.000 2.483 137 L HA 0.068 4.409 4.340 0.002 0.000 0.276 137 L C -1.880 174.964 176.870 -0.043 0.000 1.213 137 L CA -1.760 53.074 54.840 -0.011 0.000 0.843 137 L CB -0.099 41.989 42.059 0.047 0.000 1.107 137 L HN -0.031 nan 8.230 nan 0.000 0.487 138 P HA -0.015 nan 4.420 nan 0.000 0.268 138 P C -0.403 176.749 177.300 -0.246 0.000 1.204 138 P CA 0.301 63.229 63.100 -0.287 0.000 0.768 138 P CB 0.556 31.978 31.700 -0.462 0.000 0.842 139 H N -2.193 116.885 119.070 0.014 0.000 3.863 139 H HA -0.112 4.445 4.556 0.002 0.000 0.160 139 H C 0.002 175.329 175.328 -0.001 0.000 0.870 139 H CA 0.358 56.411 56.048 0.009 0.000 1.247 139 H CB -2.241 27.531 29.762 0.018 0.000 0.921 139 H HN 0.197 nan 8.280 nan 0.000 0.421 140 V N 3.194 123.156 119.914 0.080 0.000 2.529 140 V HA -0.026 4.096 4.120 0.002 0.000 0.292 140 V C 1.672 177.780 176.094 0.023 0.000 1.028 140 V CA 1.117 63.429 62.300 0.020 0.000 1.074 140 V CB 1.557 33.375 31.823 -0.009 0.000 0.958 140 V HN 0.283 nan 8.190 nan 0.000 0.481 141 D N 3.342 123.738 120.400 -0.008 0.000 2.214 141 D HA 0.045 4.686 4.640 0.002 0.000 0.217 141 D C 0.076 176.488 176.300 0.187 0.000 0.973 141 D CA 1.321 55.375 54.000 0.090 0.000 0.880 141 D CB 0.429 41.296 40.800 0.112 0.000 1.031 141 D HN 0.667 nan 8.370 nan 0.000 0.468 142 Y N -1.976 118.332 120.300 0.013 0.000 2.677 142 Y HA 0.544 5.094 4.550 0.002 0.000 0.334 142 Y C -1.457 174.445 175.900 0.003 0.000 1.196 142 Y CA -1.373 56.723 58.100 -0.007 0.000 1.059 142 Y CB 0.639 39.129 38.460 0.050 0.000 1.315 142 Y HN -0.235 nan 8.280 nan 0.000 0.455 143 I N 2.045 122.690 120.570 0.126 0.000 2.433 143 I HA 0.397 4.569 4.170 0.002 0.000 0.292 143 I C -0.887 175.408 176.117 0.297 0.000 1.001 143 I CA -0.724 60.664 61.300 0.147 0.000 1.119 143 I CB 2.119 40.224 38.000 0.175 0.000 1.289 143 I HN 0.753 nan 8.210 nan 0.000 0.438 144 E N 6.246 126.607 120.200 0.268 0.000 2.165 144 E HA 0.203 4.554 4.350 0.002 0.000 0.266 144 E C -0.663 176.095 176.600 0.265 0.000 0.889 144 E CA -0.639 55.898 56.400 0.227 0.000 0.756 144 E CB 1.404 31.246 29.700 0.237 0.000 1.131 144 E HN 0.552 nan 8.360 nan 0.000 0.411 145 E N 3.772 124.126 120.200 0.256 0.000 2.415 145 E HA -0.063 4.288 4.350 0.002 0.000 0.263 145 E C -0.410 176.202 176.600 0.019 0.000 0.995 145 E CA -0.321 56.184 56.400 0.175 0.000 0.915 145 E CB 0.639 30.474 29.700 0.225 0.000 0.951 145 E HN 0.472 nan 8.360 nan 0.000 0.449 146 D N 1.655 122.005 120.400 -0.083 0.000 2.390 146 D HA 0.053 4.695 4.640 0.002 0.000 0.236 146 D C -0.844 175.441 176.300 -0.026 0.000 1.189 146 D CA 0.478 54.450 54.000 -0.048 0.000 0.887 146 D CB 0.726 41.479 40.800 -0.078 0.000 1.198 146 D HN 0.419 nan 8.370 nan 0.000 0.444 147 S N -0.235 115.453 115.700 -0.021 0.000 2.596 147 S HA 0.517 4.988 4.470 0.002 0.000 0.270 147 S C -0.814 173.727 174.600 -0.098 0.000 1.155 147 S CA -1.017 57.184 58.200 0.001 0.000 0.827 147 S CB 1.128 64.375 63.200 0.078 0.000 1.130 147 S HN 0.211 nan 8.310 nan 0.000 0.467 148 S N 0.857 116.458 115.700 -0.165 0.000 2.565 148 S HA 0.593 5.065 4.470 0.002 0.000 0.276 148 S C 0.247 174.394 174.600 -0.755 0.000 1.326 148 S CA -0.418 57.466 58.200 -0.526 0.000 1.045 148 S CB 0.708 63.465 63.200 -0.737 0.000 0.918 148 S HN 1.250 nan 8.310 nan 0.000 0.505 149 V N 0.556 119.983 119.914 -0.813 0.000 2.815 149 V HA 0.829 4.951 4.120 0.002 0.000 0.314 149 V C -1.128 174.377 176.094 -0.981 0.000 1.064 149 V CA -0.938 60.931 62.300 -0.718 0.000 0.952 149 V CB 0.999 32.623 31.823 -0.332 0.000 1.020 149 V HN 0.671 nan 8.190 nan 0.000 0.439 150 F N 1.040 120.814 119.950 -0.293 0.000 2.565 150 F HA 0.818 5.344 4.527 -0.002 0.000 0.313 150 F C 0.697 176.414 175.800 -0.138 0.000 1.091 150 F CA -0.588 57.275 58.000 -0.228 0.000 0.915 150 F CB 1.903 40.733 39.000 -0.283 0.000 1.208 150 F HN 0.908 nan 8.300 nan 0.000 0.453 151 A N 2.831 125.700 122.820 0.083 0.000 2.565 151 A HA 0.348 4.670 4.320 0.002 0.000 0.237 151 A C -0.027 177.589 177.584 0.054 0.000 1.053 151 A CA -0.014 52.050 52.037 0.044 0.000 0.755 151 A CB 0.080 19.099 19.000 0.033 0.000 0.980 151 A HN 0.651 nan 8.150 nan 0.000 0.506 152 Q N 0.000 119.819 119.800 0.031 0.000 2.315 152 Q HA 0.000 4.341 4.340 0.002 0.000 0.214 152 Q CA 0.000 55.820 55.803 0.028 0.000 1.022 152 Q CB 0.000 28.755 28.738 0.028 0.000 1.108 152 Q HN 0.000 nan 8.270 nan 0.000 0.481