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 3ge2_1_A DATA FIRST_RESID 65 DATA SEQUENCE QPVAQPTDID GTYTGQDDGD RITLVVTGTT GTWTELESDG DQKVKQVTFD DATA SEQUENCE SANQRXIIGD DVKIYTVNGN QIVVDDXDRD PSDQIVLTK 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 65 Q HA 0.000 nan 4.340 nan 0.000 0.214 65 Q C 0.000 175.988 176.000 -0.019 0.000 1.003 65 Q CA 0.000 55.795 55.803 -0.014 0.000 1.022 65 Q CB 0.000 28.730 28.738 -0.013 0.000 1.108 66 P HA 0.315 nan 4.420 nan 0.000 0.292 66 P C -0.429 176.848 177.300 -0.038 0.000 1.287 66 P CA -0.407 62.675 63.100 -0.031 0.000 0.800 66 P CB 1.350 33.036 31.700 -0.024 0.000 0.945 67 V N 2.413 122.294 119.914 -0.055 0.000 2.432 67 V HA 0.484 4.604 4.120 -0.001 0.000 0.275 67 V C 0.759 176.803 176.094 -0.084 0.000 1.043 67 V CA -0.841 61.423 62.300 -0.060 0.000 0.925 67 V CB 0.869 32.655 31.823 -0.062 0.000 0.985 67 V HN 0.844 nan 8.190 nan 0.000 0.466 68 A N 5.486 128.269 122.820 -0.061 0.000 2.425 68 A HA 0.490 4.809 4.320 -0.001 0.000 0.249 68 A C 0.111 177.645 177.584 -0.083 0.000 1.084 68 A CA -0.285 51.717 52.037 -0.058 0.000 0.781 68 A CB 0.254 19.239 19.000 -0.025 0.000 1.019 68 A HN 0.756 nan 8.150 nan 0.000 0.490 69 Q N 0.833 120.572 119.800 -0.101 0.000 2.215 69 Q HA 0.453 4.793 4.340 -0.001 0.000 0.256 69 Q C -2.432 173.558 176.000 -0.016 0.000 0.972 69 Q CA -2.001 53.736 55.803 -0.110 0.000 0.889 69 Q CB 0.350 28.924 28.738 -0.273 0.000 1.281 69 Q HN 0.491 nan 8.270 nan 0.000 0.456 70 P HA -0.040 nan 4.420 nan 0.000 0.265 70 P C 0.557 177.883 177.300 0.044 0.000 1.187 70 P CA 0.449 63.562 63.100 0.021 0.000 0.766 70 P CB 0.439 32.154 31.700 0.024 0.000 0.820 71 T N -2.884 111.691 114.554 0.035 0.000 3.051 71 T HA 0.023 4.372 4.350 -0.001 0.000 0.255 71 T C 0.462 175.171 174.700 0.015 0.000 1.085 71 T CA 0.286 62.410 62.100 0.039 0.000 1.109 71 T CB -0.161 68.728 68.868 0.035 0.000 0.921 71 T HN 0.281 nan 8.240 nan 0.000 0.488 72 D N 1.775 122.183 120.400 0.013 0.000 2.443 72 D HA 0.311 4.951 4.640 -0.001 0.000 0.221 72 D C 0.381 176.686 176.300 0.007 0.000 1.097 72 D CA -0.995 53.007 54.000 0.003 0.000 0.865 72 D CB 0.450 41.255 40.800 0.008 0.000 1.034 72 D HN 0.619 nan 8.370 nan 0.000 0.511 73 I N -0.559 120.001 120.570 -0.016 0.000 3.621 73 I HA 0.357 4.527 4.170 -0.001 0.000 0.325 73 I C -0.425 175.726 176.117 0.057 0.000 1.554 73 I CA -0.737 60.577 61.300 0.023 0.000 1.053 73 I CB 0.378 38.352 38.000 -0.044 0.000 1.302 73 I HN -0.137 nan 8.210 nan 0.000 0.518 74 D N 3.292 123.700 120.400 0.014 0.000 2.571 74 D HA 0.467 5.106 4.640 -0.001 0.000 0.231 74 D C 0.748 177.061 176.300 0.023 0.000 1.133 74 D CA 1.823 55.834 54.000 0.019 0.000 0.862 74 D CB 1.052 41.851 40.800 -0.002 0.000 1.179 74 D HN 0.709 nan 8.370 nan 0.000 0.474 75 G N 0.543 109.355 108.800 0.020 0.000 2.352 75 G HA2 0.265 4.225 3.960 -0.001 0.000 0.283 75 G HA3 0.265 4.225 3.960 -0.001 0.000 0.283 75 G C -1.305 173.524 174.900 -0.117 0.000 1.308 75 G CA -0.772 44.252 45.100 -0.126 0.000 0.892 75 G HN 0.402 nan 8.290 nan 0.000 0.504 76 T N 1.067 115.461 114.554 -0.266 0.000 2.815 76 T HA 0.637 4.986 4.350 -0.001 0.000 0.289 76 T C -1.371 173.169 174.700 -0.268 0.000 1.000 76 T CA -0.052 61.966 62.100 -0.136 0.000 0.958 76 T CB 0.745 69.564 68.868 -0.083 0.000 0.944 76 T HN 0.418 nan 8.240 nan 0.000 0.442 77 Y N 1.869 122.158 120.300 -0.019 0.000 2.409 77 Y HA 0.625 5.175 4.550 -0.001 0.000 0.339 77 Y C 1.054 176.920 175.900 -0.057 0.000 1.033 77 Y CA -0.959 57.129 58.100 -0.021 0.000 1.094 77 Y CB 1.727 40.193 38.460 0.009 0.000 1.210 77 Y HN 0.639 nan 8.280 nan 0.000 0.456 78 T N -0.750 113.848 114.554 0.073 0.000 2.916 78 T HA 0.969 5.319 4.350 -0.001 0.000 0.292 78 T C -0.105 174.591 174.700 -0.007 0.000 1.055 78 T CA -0.470 61.625 62.100 -0.009 0.000 1.009 78 T CB 2.169 71.018 68.868 -0.032 0.000 1.118 78 T HN 1.021 nan 8.240 nan 0.000 0.497 79 G N 0.356 109.123 108.800 -0.054 0.000 2.428 79 G HA2 0.556 4.515 3.960 -0.001 0.000 0.305 79 G HA3 0.556 4.515 3.960 -0.001 0.000 0.305 79 G C -2.157 172.708 174.900 -0.059 0.000 1.260 79 G CA -0.780 44.299 45.100 -0.035 0.000 0.853 79 G HN 0.777 nan 8.290 nan 0.000 0.480 80 Q N -0.120 119.662 119.800 -0.031 0.000 2.397 80 Q HA 0.567 4.906 4.340 -0.001 0.000 0.275 80 Q C -1.997 174.005 176.000 0.003 0.000 1.090 80 Q CA -0.635 55.155 55.803 -0.022 0.000 0.809 80 Q CB 2.964 31.698 28.738 -0.005 0.000 1.362 80 Q HN 0.580 nan 8.270 nan 0.000 0.431 81 D N 1.149 121.556 120.400 0.012 0.000 2.616 81 D HA 0.226 4.865 4.640 -0.001 0.000 0.238 81 D C -1.212 175.114 176.300 0.043 0.000 1.354 81 D CA -0.184 53.846 54.000 0.051 0.000 0.970 81 D CB 0.637 41.498 40.800 0.102 0.000 1.369 81 D HN 0.479 nan 8.370 nan 0.000 0.585 82 D N 3.192 123.614 120.400 0.037 0.000 2.699 82 D HA -0.109 4.530 4.640 -0.001 0.000 0.239 82 D C 1.244 177.556 176.300 0.021 0.000 1.136 82 D CA 1.931 55.949 54.000 0.030 0.000 0.668 82 D CB -1.071 39.751 40.800 0.037 0.000 1.060 82 D HN 0.886 nan 8.370 nan 0.000 0.429 83 G N -0.728 108.081 108.800 0.014 0.000 2.228 83 G HA2 -0.351 3.609 3.960 -0.001 0.000 0.270 83 G HA3 -0.351 3.609 3.960 -0.001 0.000 0.270 83 G C 0.035 174.936 174.900 0.001 0.000 0.976 83 G CA 0.519 45.623 45.100 0.007 0.000 0.636 83 G HN 0.500 nan 8.290 nan 0.000 0.542 84 D N -0.098 120.303 120.400 0.002 0.000 2.256 84 D HA 0.483 5.123 4.640 -0.001 0.000 0.250 84 D C 0.752 177.032 176.300 -0.034 0.000 1.093 84 D CA -0.483 53.511 54.000 -0.010 0.000 0.882 84 D CB 0.968 41.769 40.800 0.002 0.000 1.185 84 D HN 0.463 nan 8.370 nan 0.000 0.437 85 R N 2.533 123.004 120.500 -0.048 0.000 2.389 85 R HA 0.228 4.568 4.340 -0.001 0.000 0.295 85 R C -0.538 175.679 176.300 -0.140 0.000 1.075 85 R CA -0.313 55.741 56.100 -0.077 0.000 1.005 85 R CB 0.310 30.573 30.300 -0.062 0.000 0.987 85 R HN 0.306 nan 8.270 nan 0.000 0.452 86 I N 3.966 124.410 120.570 -0.210 0.000 2.359 86 I HA 0.254 4.423 4.170 -0.001 0.000 0.294 86 I C -0.195 175.722 176.117 -0.335 0.000 0.987 86 I CA -0.407 60.645 61.300 -0.414 0.000 1.225 86 I CB 1.706 39.320 38.000 -0.644 0.000 1.366 86 I HN 0.676 nan 8.210 nan 0.000 0.466 87 T N 7.037 121.390 114.554 -0.335 0.000 2.809 87 T HA 0.468 4.817 4.350 -0.001 0.000 0.284 87 T C -0.537 174.063 174.700 -0.166 0.000 0.992 87 T CA -0.405 61.585 62.100 -0.183 0.000 0.957 87 T CB 1.601 70.408 68.868 -0.101 0.000 0.942 87 T HN 0.326 nan 8.240 nan 0.000 0.439 88 L N 5.206 126.404 121.223 -0.043 0.000 2.298 88 L HA 0.696 5.035 4.340 -0.001 0.000 0.284 88 L C -1.015 175.981 176.870 0.211 0.000 1.013 88 L CA -0.535 54.372 54.840 0.111 0.000 0.824 88 L CB 1.114 43.285 42.059 0.187 0.000 1.221 88 L HN 0.430 nan 8.230 nan 0.000 0.418 89 V N 6.160 126.181 119.914 0.178 0.000 2.370 89 V HA 0.502 4.622 4.120 -0.001 0.000 0.283 89 V C -0.224 175.982 176.094 0.186 0.000 1.023 89 V CA -0.604 61.789 62.300 0.155 0.000 0.857 89 V CB 1.572 33.449 31.823 0.089 0.000 0.985 89 V HN 0.534 nan 8.190 nan 0.000 0.443 90 V N 4.449 124.466 119.914 0.172 0.000 2.459 90 V HA 0.683 4.802 4.120 -0.001 0.000 0.295 90 V C 0.180 176.304 176.094 0.050 0.000 1.029 90 V CA -0.377 61.982 62.300 0.099 0.000 0.874 90 V CB 2.090 33.890 31.823 -0.039 0.000 0.985 90 V HN 1.007 nan 8.190 nan 0.000 0.438 91 T N 1.071 115.653 114.554 0.046 0.000 2.965 91 T HA 0.690 5.040 4.350 -0.001 0.000 0.306 91 T C 0.505 175.219 174.700 0.024 0.000 0.991 91 T CA 0.228 62.346 62.100 0.030 0.000 1.001 91 T CB 1.218 70.111 68.868 0.042 0.000 0.984 91 T HN 1.636 nan 8.240 nan 0.000 0.446 92 G N 3.703 112.503 108.800 0.000 0.000 2.602 92 G HA2 -0.358 3.602 3.960 -0.001 0.000 0.310 92 G HA3 -0.358 3.602 3.960 -0.001 0.000 0.310 92 G C 0.871 175.775 174.900 0.007 0.000 1.183 92 G CA 1.261 46.365 45.100 0.008 0.000 0.979 92 G HN 2.008 nan 8.290 nan 0.000 0.545 93 T N -1.200 113.392 114.554 0.062 0.000 3.174 93 T HA 0.569 4.919 4.350 -0.001 0.000 0.269 93 T C 0.678 175.526 174.700 0.246 0.000 1.017 93 T CA 1.336 63.512 62.100 0.127 0.000 0.899 93 T CB -0.007 68.928 68.868 0.111 0.000 1.077 93 T HN 1.791 nan 8.240 nan 0.000 0.552 94 T N -2.303 112.383 114.554 0.219 0.000 2.831 94 T HA 0.877 5.226 4.350 -0.001 0.000 0.287 94 T C -0.002 174.883 174.700 0.308 0.000 1.070 94 T CA -0.442 61.807 62.100 0.248 0.000 1.010 94 T CB 1.831 70.770 68.868 0.117 0.000 1.264 94 T HN 0.630 nan 8.240 nan 0.000 0.532 95 G N -0.203 108.748 108.800 0.253 0.000 2.428 95 G HA2 0.576 4.535 3.960 -0.001 0.000 0.304 95 G HA3 0.576 4.535 3.960 -0.001 0.000 0.304 95 G C -1.051 173.953 174.900 0.173 0.000 1.303 95 G CA -0.195 45.055 45.100 0.251 0.000 0.825 95 G HN 1.378 nan 8.290 nan 0.000 0.484 96 T N -2.338 112.325 114.554 0.182 0.000 2.876 96 T HA 0.623 4.973 4.350 -0.001 0.000 0.289 96 T C -1.271 173.571 174.700 0.238 0.000 1.014 96 T CA -0.579 61.621 62.100 0.167 0.000 0.986 96 T CB 2.377 71.312 68.868 0.112 0.000 1.021 96 T HN 0.935 nan 8.240 nan 0.000 0.458 97 W N 3.638 124.947 121.300 0.015 0.000 2.411 97 W HA 0.507 5.167 4.660 -0.001 0.000 0.317 97 W C -1.600 174.925 176.519 0.011 0.000 1.030 97 W CA -0.631 56.722 57.345 0.013 0.000 1.239 97 W CB 1.551 30.997 29.460 -0.022 0.000 1.304 97 W HN 0.751 nan 8.180 nan 0.000 0.437 98 T N 4.955 119.427 114.554 -0.138 0.000 2.792 98 T HA 0.181 4.531 4.350 -0.001 0.000 0.280 98 T C -0.717 173.859 174.700 -0.207 0.000 0.990 98 T CA -0.369 61.679 62.100 -0.086 0.000 0.960 98 T CB 1.959 70.798 68.868 -0.049 0.000 0.939 98 T HN 0.428 nan 8.240 nan 0.000 0.439 99 E N 2.918 123.071 120.200 -0.078 0.000 2.151 99 E HA 0.462 4.811 4.350 -0.001 0.000 0.275 99 E C -1.193 175.387 176.600 -0.034 0.000 0.936 99 E CA -0.879 55.477 56.400 -0.073 0.000 0.777 99 E CB 0.874 30.593 29.700 0.032 0.000 1.108 99 E HN 0.349 nan 8.360 nan 0.000 0.401 100 L N 5.246 126.440 121.223 -0.048 0.000 2.257 100 L HA 0.283 4.623 4.340 -0.001 0.000 0.290 100 L C -0.379 176.482 176.870 -0.014 0.000 1.044 100 L CA -0.109 54.715 54.840 -0.027 0.000 0.810 100 L CB 0.877 42.916 42.059 -0.035 0.000 1.193 100 L HN 0.506 nan 8.230 nan 0.000 0.425 101 E N 2.471 122.669 120.200 -0.003 0.000 2.345 101 E HA 0.159 4.508 4.350 -0.001 0.000 0.259 101 E C 0.850 177.450 176.600 -0.001 0.000 1.117 101 E CA 0.346 56.748 56.400 0.002 0.000 0.913 101 E CB 0.643 30.348 29.700 0.009 0.000 1.057 101 E HN 0.757 nan 8.360 nan 0.000 0.432 102 S N 1.079 116.780 115.700 0.001 0.000 2.383 102 S HA -0.219 4.251 4.470 -0.001 0.000 0.229 102 S C 1.220 175.820 174.600 -0.000 0.000 1.030 102 S CA 1.676 59.876 58.200 -0.000 0.000 1.002 102 S CB -0.431 62.770 63.200 0.002 0.000 0.829 102 S HN 0.664 nan 8.310 nan 0.000 0.467 103 D N 0.648 121.049 120.400 0.002 0.000 2.363 103 D HA 0.260 4.900 4.640 -0.001 0.000 0.226 103 D C 1.428 177.729 176.300 0.001 0.000 1.020 103 D CA 0.715 54.716 54.000 0.002 0.000 0.892 103 D CB -0.689 40.113 40.800 0.003 0.000 0.900 103 D HN 0.626 nan 8.370 nan 0.000 0.531 104 G N -0.351 108.448 108.800 -0.001 0.000 2.213 104 G HA2 -0.245 3.714 3.960 -0.001 0.000 0.236 104 G HA3 -0.245 3.714 3.960 -0.001 0.000 0.236 104 G C -0.190 174.710 174.900 -0.000 0.000 0.991 104 G CA 0.013 45.112 45.100 -0.002 0.000 0.629 104 G HN 0.413 nan 8.290 nan 0.000 0.517 105 D N 1.123 121.525 120.400 0.003 0.000 2.368 105 D HA 0.534 5.174 4.640 -0.001 0.000 0.240 105 D C 0.774 177.077 176.300 0.006 0.000 1.169 105 D CA 0.557 54.561 54.000 0.005 0.000 0.906 105 D CB 0.547 41.352 40.800 0.008 0.000 1.187 105 D HN 0.529 nan 8.370 nan 0.000 0.435 106 Q N 0.558 120.363 119.800 0.009 0.000 2.375 106 Q HA 0.463 4.803 4.340 -0.001 0.000 0.271 106 Q C -0.672 175.342 176.000 0.023 0.000 1.074 106 Q CA -0.851 54.958 55.803 0.010 0.000 0.808 106 Q CB 2.555 31.295 28.738 0.005 0.000 1.327 106 Q HN 0.119 nan 8.270 nan 0.000 0.441 107 K N 1.464 121.886 120.400 0.037 0.000 2.307 107 K HA 0.518 4.838 4.320 -0.001 0.000 0.263 107 K C -1.190 175.460 176.600 0.083 0.000 0.973 107 K CA -0.557 55.765 56.287 0.057 0.000 0.846 107 K CB 1.877 34.418 32.500 0.069 0.000 1.100 107 K HN 0.254 nan 8.250 nan 0.000 0.438 108 V N 3.776 123.736 119.914 0.076 0.000 2.417 108 V HA 0.331 4.450 4.120 -0.001 0.000 0.291 108 V C -0.411 175.744 176.094 0.101 0.000 1.024 108 V CA -0.831 61.525 62.300 0.093 0.000 0.861 108 V CB 1.299 33.159 31.823 0.061 0.000 0.985 108 V HN 0.673 nan 8.190 nan 0.000 0.436 109 K N 3.281 123.771 120.400 0.150 0.000 2.259 109 K HA 0.546 4.866 4.320 -0.001 0.000 0.252 109 K C -0.797 175.846 176.600 0.072 0.000 0.936 109 K CA -0.956 55.382 56.287 0.086 0.000 0.810 109 K CB 1.870 34.399 32.500 0.047 0.000 1.143 109 K HN 0.493 nan 8.250 nan 0.000 0.427 110 Q N 1.532 121.342 119.800 0.016 0.000 2.332 110 Q HA 0.224 4.563 4.340 -0.001 0.000 0.263 110 Q C -0.226 175.739 176.000 -0.057 0.000 0.979 110 Q CA -0.172 55.632 55.803 0.002 0.000 0.885 110 Q CB 1.184 29.916 28.738 -0.010 0.000 1.218 110 Q HN 0.329 nan 8.270 nan 0.000 0.405 111 V N 1.174 121.053 119.914 -0.059 0.000 2.680 111 V HA 0.722 4.842 4.120 -0.001 0.000 0.309 111 V C 0.048 176.004 176.094 -0.229 0.000 1.052 111 V CA -0.913 61.258 62.300 -0.214 0.000 0.908 111 V CB 1.914 33.604 31.823 -0.221 0.000 1.001 111 V HN 0.928 nan 8.190 nan 0.000 0.431 112 T N -0.153 114.167 114.554 -0.390 0.000 2.912 112 T HA 0.777 5.127 4.350 -0.001 0.000 0.299 112 T C -1.149 173.260 174.700 -0.485 0.000 1.052 112 T CA -0.433 61.518 62.100 -0.249 0.000 0.996 112 T CB 1.539 70.340 68.868 -0.113 0.000 1.070 112 T HN 0.243 nan 8.240 nan 0.000 0.465 113 F N 1.730 121.606 119.950 -0.123 0.000 2.426 113 F HA 0.426 4.953 4.527 -0.000 0.000 0.348 113 F C 0.286 176.088 175.800 0.004 0.000 1.124 113 F CA -0.859 57.041 58.000 -0.166 0.000 1.008 113 F CB 1.563 40.410 39.000 -0.256 0.000 1.139 113 F HN 0.600 nan 8.300 nan 0.000 0.452 114 D N 1.909 122.450 120.400 0.234 0.000 2.467 114 D HA 0.112 4.752 4.640 -0.001 0.000 0.220 114 D C 0.988 177.467 176.300 0.299 0.000 1.103 114 D CA -0.141 53.984 54.000 0.209 0.000 0.886 114 D CB 1.156 42.029 40.800 0.121 0.000 1.025 114 D HN 0.499 nan 8.370 nan 0.000 0.514 115 S N 2.713 118.570 115.700 0.262 0.000 2.383 115 S HA -0.116 4.354 4.470 -0.001 0.000 0.227 115 S C 2.043 176.693 174.600 0.084 0.000 1.026 115 S CA 0.705 59.039 58.200 0.224 0.000 0.981 115 S CB -0.181 63.123 63.200 0.174 0.000 0.818 115 S HN 0.389 nan 8.310 nan 0.000 0.472 116 A N 2.628 125.489 122.820 0.070 0.000 1.930 116 A HA 0.004 4.324 4.320 -0.001 0.000 0.217 116 A C 1.785 179.378 177.584 0.015 0.000 1.175 116 A CA 1.493 53.548 52.037 0.030 0.000 0.627 116 A CB -0.750 18.267 19.000 0.029 0.000 0.815 116 A HN 0.720 nan 8.150 nan 0.000 0.443 117 N N -1.119 117.601 118.700 0.033 0.000 2.203 117 N HA 0.178 4.917 4.740 -0.001 0.000 0.207 117 N C 0.123 175.636 175.510 0.006 0.000 1.130 117 N CA 0.473 53.532 53.050 0.016 0.000 0.861 117 N CB 0.436 38.938 38.487 0.026 0.000 1.005 117 N HN 0.555 nan 8.380 nan 0.000 0.507 118 Q N 0.596 120.387 119.800 -0.014 0.000 2.475 118 Q HA -0.254 4.085 4.340 -0.001 0.000 0.280 118 Q C -0.971 175.078 176.000 0.082 0.000 1.234 118 Q CA 0.679 56.388 55.803 -0.157 0.000 0.873 118 Q CB -0.617 28.007 28.738 -0.191 0.000 1.256 118 Q HN 0.241 nan 8.270 nan 0.000 0.475 122 I N 2.807 123.146 120.570 -0.386 0.000 2.389 122 I HA 0.819 4.988 4.170 -0.001 0.000 0.288 122 I C 0.886 176.840 176.117 -0.272 0.000 0.999 122 I CA -0.098 60.963 61.300 -0.397 0.000 1.129 122 I CB 1.263 38.847 38.000 -0.693 0.000 1.288 122 I HN 0.856 nan 8.210 nan 0.000 0.444 123 G N 6.503 115.197 108.800 -0.177 0.000 2.620 123 G HA2 -0.374 3.585 3.960 -0.001 0.000 0.315 123 G HA3 -0.374 3.585 3.960 -0.001 0.000 0.315 123 G C 0.266 175.098 174.900 -0.114 0.000 1.179 123 G CA 0.955 45.986 45.100 -0.115 0.000 0.971 123 G HN 1.081 nan 8.290 nan 0.000 0.544 124 D N 0.620 120.956 120.400 -0.107 0.000 2.650 124 D HA 0.367 5.006 4.640 -0.001 0.000 0.265 124 D C -0.323 175.912 176.300 -0.108 0.000 1.339 124 D CA 0.218 54.160 54.000 -0.097 0.000 0.816 124 D CB 0.278 41.037 40.800 -0.068 0.000 1.091 124 D HN 0.300 nan 8.370 nan 0.000 0.483 125 D N 0.426 120.738 120.400 -0.146 0.000 2.249 125 D HA 0.228 4.868 4.640 -0.001 0.000 0.246 125 D C -0.467 175.729 176.300 -0.174 0.000 1.114 125 D CA -0.533 53.375 54.000 -0.153 0.000 0.854 125 D CB 1.958 42.643 40.800 -0.192 0.000 1.132 125 D HN -0.177 nan 8.370 nan 0.000 0.461 126 V N 5.436 125.271 119.914 -0.131 0.000 2.432 126 V HA 0.311 4.431 4.120 -0.001 0.000 0.275 126 V C 0.504 176.527 176.094 -0.118 0.000 1.043 126 V CA -0.399 61.827 62.300 -0.122 0.000 0.925 126 V CB 1.064 32.840 31.823 -0.079 0.000 0.985 126 V HN 0.390 nan 8.190 nan 0.000 0.466 127 K N 4.513 124.834 120.400 -0.132 0.000 2.350 127 K HA 0.664 4.983 4.320 -0.001 0.000 0.241 127 K C -0.772 175.825 176.600 -0.005 0.000 0.994 127 K CA -0.821 55.413 56.287 -0.089 0.000 0.839 127 K CB 2.742 35.154 32.500 -0.147 0.000 1.244 127 K HN 0.421 nan 8.250 nan 0.000 0.443 128 I N 2.019 122.608 120.570 0.032 0.000 2.385 128 I HA 0.302 4.472 4.170 -0.001 0.000 0.294 128 I C -0.414 175.801 176.117 0.163 0.000 0.988 128 I CA -0.928 60.420 61.300 0.081 0.000 1.265 128 I CB 0.708 38.723 38.000 0.024 0.000 1.388 128 I HN 0.521 nan 8.210 nan 0.000 0.480 129 Y N 2.615 122.921 120.300 0.010 0.000 2.536 129 Y HA 0.795 5.345 4.550 -0.001 0.000 0.347 129 Y C -0.876 175.047 175.900 0.038 0.000 1.000 129 Y CA -0.826 57.298 58.100 0.040 0.000 1.051 129 Y CB 1.781 40.300 38.460 0.098 0.000 1.259 129 Y HN 0.340 nan 8.280 nan 0.000 0.468 130 T N 2.922 117.490 114.554 0.025 0.000 2.928 130 T HA 0.445 4.795 4.350 -0.001 0.000 0.296 130 T C -1.254 173.457 174.700 0.019 0.000 1.000 130 T CA -0.705 61.347 62.100 -0.081 0.000 0.989 130 T CB 1.474 70.321 68.868 -0.034 0.000 1.005 130 T HN 0.601 nan 8.240 nan 0.000 0.442 131 V N 4.151 124.058 119.914 -0.011 0.000 2.370 131 V HA 0.420 4.540 4.120 -0.001 0.000 0.279 131 V C -0.097 176.017 176.094 0.034 0.000 1.029 131 V CA -0.803 61.525 62.300 0.046 0.000 0.870 131 V CB 0.860 32.720 31.823 0.062 0.000 0.984 131 V HN 0.883 nan 8.190 nan 0.000 0.451 132 N N 4.347 123.081 118.700 0.055 0.000 2.746 132 N HA 0.560 5.300 4.740 -0.001 0.000 0.250 132 N C 0.740 176.290 175.510 0.065 0.000 1.146 132 N CA 0.134 53.212 53.050 0.048 0.000 0.828 132 N CB 1.622 40.135 38.487 0.043 0.000 1.158 132 N HN 0.952 nan 8.380 nan 0.000 0.519 133 G N 2.285 111.122 108.800 0.062 0.000 2.622 133 G HA2 -0.436 3.523 3.960 -0.001 0.000 0.307 133 G HA3 -0.436 3.523 3.960 -0.001 0.000 0.307 133 G C 0.705 175.674 174.900 0.115 0.000 1.226 133 G CA 0.242 45.383 45.100 0.068 0.000 0.997 133 G HN 0.513 nan 8.290 nan 0.000 0.551 134 N N 1.727 120.488 118.700 0.102 0.000 2.521 134 N HA 0.055 4.795 4.740 -0.001 0.000 0.188 134 N C 1.058 176.719 175.510 0.252 0.000 1.146 134 N CA 1.193 54.321 53.050 0.130 0.000 0.893 134 N CB 0.253 38.760 38.487 0.033 0.000 0.975 134 N HN 0.747 nan 8.380 nan 0.000 0.451 135 Q N 0.669 120.592 119.800 0.205 0.000 2.282 135 Q HA 0.439 4.779 4.340 -0.001 0.000 0.260 135 Q C -1.081 175.007 176.000 0.147 0.000 0.964 135 Q CA -0.419 55.499 55.803 0.192 0.000 0.880 135 Q CB 1.115 29.921 28.738 0.114 0.000 1.286 135 Q HN 0.071 nan 8.270 nan 0.000 0.445 136 I N 3.867 124.493 120.570 0.092 0.000 2.406 136 I HA 0.334 4.504 4.170 -0.001 0.000 0.290 136 I C -0.868 175.299 176.117 0.084 0.000 0.999 136 I CA -1.059 60.251 61.300 0.018 0.000 1.124 136 I CB 2.089 39.960 38.000 -0.214 0.000 1.289 136 I HN 0.409 nan 8.210 nan 0.000 0.441 137 V N 7.340 127.319 119.914 0.107 0.000 2.370 137 V HA 0.350 4.470 4.120 -0.001 0.000 0.283 137 V C -0.049 176.128 176.094 0.138 0.000 1.023 137 V CA -0.632 61.732 62.300 0.106 0.000 0.857 137 V CB 1.837 33.703 31.823 0.073 0.000 0.985 137 V HN 0.372 nan 8.190 nan 0.000 0.443 138 V N 4.605 124.608 119.914 0.149 0.000 2.398 138 V HA 0.519 4.639 4.120 -0.001 0.000 0.286 138 V C -0.400 175.751 176.094 0.096 0.000 1.026 138 V CA -0.501 61.888 62.300 0.149 0.000 0.868 138 V CB 1.695 33.639 31.823 0.201 0.000 0.982 138 V HN 0.818 nan 8.190 nan 0.000 0.443 139 D N 2.190 122.629 120.400 0.064 0.000 2.433 139 D HA 0.390 5.030 4.640 -0.001 0.000 0.236 139 D C -0.696 175.609 176.300 0.008 0.000 1.026 139 D CA -0.490 53.531 54.000 0.036 0.000 0.884 139 D CB 2.352 43.170 40.800 0.030 0.000 1.384 139 D HN 0.440 nan 8.370 nan 0.000 0.477 143 R N 0.360 120.860 120.500 -0.001 0.000 3.863 143 R HA -0.181 4.158 4.340 -0.001 0.000 0.313 143 R C -0.525 175.779 176.300 0.007 0.000 1.202 143 R CA 1.102 57.205 56.100 0.004 0.000 0.852 143 R CB -2.724 27.578 30.300 0.003 0.000 1.292 143 R HN 0.451 nan 8.270 nan 0.000 0.519 144 D N 2.076 122.480 120.400 0.006 0.000 2.554 144 D HA -0.015 4.625 4.640 -0.001 0.000 0.251 144 D C -0.558 175.751 176.300 0.014 0.000 1.213 144 D CA -1.249 52.756 54.000 0.008 0.000 0.900 144 D CB 0.807 41.611 40.800 0.007 0.000 1.135 144 D HN 0.131 nan 8.370 nan 0.000 0.522 145 P HA -0.179 nan 4.420 nan 0.000 0.219 145 P C 0.967 178.280 177.300 0.021 0.000 1.146 145 P CA 0.978 64.089 63.100 0.018 0.000 0.808 145 P CB 0.033 31.741 31.700 0.014 0.000 0.779 146 S N -2.022 113.689 115.700 0.019 0.000 2.603 146 S HA 0.010 4.479 4.470 -0.001 0.000 0.220 146 S C 1.278 175.895 174.600 0.028 0.000 0.967 146 S CA 0.338 58.551 58.200 0.022 0.000 0.920 146 S CB -0.581 62.629 63.200 0.017 0.000 0.773 146 S HN -0.009 nan 8.310 nan 0.000 0.529 147 D N 0.907 121.324 120.400 0.029 0.000 2.398 147 D HA 0.127 4.766 4.640 -0.001 0.000 0.210 147 D C 0.422 176.752 176.300 0.050 0.000 1.094 147 D CA 0.046 54.068 54.000 0.036 0.000 0.839 147 D CB 0.072 40.886 40.800 0.024 0.000 0.963 147 D HN 0.560 nan 8.370 nan 0.000 0.506 148 Q N 0.915 120.743 119.800 0.047 0.000 2.330 148 Q HA 0.220 4.560 4.340 -0.001 0.000 0.279 148 Q C -0.553 175.493 176.000 0.078 0.000 1.024 148 Q CA 0.469 56.307 55.803 0.059 0.000 0.900 148 Q CB 0.631 29.398 28.738 0.048 0.000 1.221 148 Q HN 0.108 nan 8.270 nan 0.000 0.396 149 I N 3.827 124.461 120.570 0.107 0.000 2.466 149 I HA 0.302 4.472 4.170 -0.001 0.000 0.289 149 I C -0.983 175.205 176.117 0.118 0.000 1.026 149 I CA -0.983 60.393 61.300 0.126 0.000 1.078 149 I CB 2.040 40.168 38.000 0.214 0.000 1.249 149 I HN 0.322 nan 8.210 nan 0.000 0.429 150 V N 7.253 127.219 119.914 0.087 0.000 2.370 150 V HA 0.499 4.619 4.120 -0.001 0.000 0.283 150 V C -0.043 176.097 176.094 0.077 0.000 1.023 150 V CA -0.440 61.909 62.300 0.082 0.000 0.857 150 V CB 1.572 33.434 31.823 0.064 0.000 0.985 150 V HN 0.471 nan 8.190 nan 0.000 0.443 151 L N 4.095 125.377 121.223 0.098 0.000 2.333 151 L HA 0.846 5.185 4.340 -0.001 0.000 0.269 151 L C -0.168 176.822 176.870 0.199 0.000 1.010 151 L CA -0.389 54.520 54.840 0.115 0.000 0.818 151 L CB 2.519 44.645 42.059 0.111 0.000 1.306 151 L HN 0.547 nan 8.230 nan 0.000 0.430 152 T N 0.500 115.172 114.554 0.197 0.000 2.952 152 T HA 0.410 4.760 4.350 -0.001 0.000 0.305 152 T C -0.768 173.974 174.700 0.070 0.000 1.064 152 T CA -0.944 61.262 62.100 0.177 0.000 1.008 152 T CB 2.380 71.296 68.868 0.080 0.000 1.078 152 T HN 0.653 nan 8.240 nan 0.000 0.459 153 K N 0.000 120.358 120.400 -0.070 0.000 2.780 153 K HA 0.000 4.320 4.320 -0.001 0.000 0.191 153 K CA 0.000 56.126 56.287 -0.268 0.000 0.838 153 K CB 0.000 32.074 32.500 -0.711 0.000 1.064 153 K HN 0.000 nan 8.250 nan 0.000 0.543