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 2zbc_1_C DATA FIRST_RESID 2 DATA SEQUENCE ASAIVLINTD AGGEDEVFER LKSXSEVTEV HVVYGVYDIV VKVEADSXDK DATA SEQUENCE LKDFVTNTIR KLPKVRSTLT XIIVEGKSLV K 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.573 177.584 -0.018 0.000 1.274 2 A CA 0.000 52.029 52.037 -0.014 0.000 0.836 2 A CB 0.000 18.995 19.000 -0.008 0.000 0.831 3 S N 0.071 115.765 115.700 -0.010 0.000 2.536 3 S HA 0.967 5.436 4.470 -0.001 0.000 0.287 3 S C -0.230 174.370 174.600 -0.000 0.000 1.101 3 S CA -0.041 58.153 58.200 -0.010 0.000 0.950 3 S CB 1.853 65.047 63.200 -0.010 0.000 1.056 3 S HN 2.237 nan 8.310 nan 0.000 0.481 4 A N 2.042 124.864 122.820 0.005 0.000 2.594 4 A HA 0.775 5.095 4.320 -0.001 0.000 0.295 4 A C -1.750 175.842 177.584 0.013 0.000 1.071 4 A CA -0.655 51.389 52.037 0.010 0.000 0.685 4 A CB 0.935 19.947 19.000 0.020 0.000 1.285 4 A HN 0.623 nan 8.150 nan 0.000 0.405 5 I N 1.756 122.329 120.570 0.005 0.000 2.354 5 I HA 0.459 4.629 4.170 -0.001 0.000 0.292 5 I C -0.466 175.644 176.117 -0.013 0.000 0.989 5 I CA -0.668 60.635 61.300 0.004 0.000 1.188 5 I CB 1.122 39.119 38.000 -0.005 0.000 1.342 5 I HN 0.308 nan 8.210 nan 0.000 0.457 6 V N 7.024 126.936 119.914 -0.002 0.000 2.384 6 V HA 0.415 4.535 4.120 -0.001 0.000 0.287 6 V C 0.173 176.234 176.094 -0.054 0.000 1.020 6 V CA -0.701 61.585 62.300 -0.023 0.000 0.850 6 V CB 1.916 33.747 31.823 0.013 0.000 0.987 6 V HN 0.420 nan 8.190 nan 0.000 0.436 7 L N 6.291 127.430 121.223 -0.139 0.000 2.260 7 L HA 0.551 4.891 4.340 -0.001 0.000 0.289 7 L C -0.424 176.399 176.870 -0.079 0.000 1.057 7 L CA -0.037 54.662 54.840 -0.236 0.000 0.811 7 L CB 0.720 42.354 42.059 -0.709 0.000 1.184 7 L HN 0.483 nan 8.230 nan 0.000 0.429 8 I N 3.584 124.168 120.570 0.024 0.000 2.441 8 I HA 0.320 4.490 4.170 -0.001 0.000 0.295 8 I C -0.148 176.048 176.117 0.131 0.000 0.994 8 I CA -0.491 60.850 61.300 0.067 0.000 1.144 8 I CB 1.652 39.680 38.000 0.047 0.000 1.314 8 I HN 0.600 nan 8.210 nan 0.000 0.445 9 N N 4.030 122.802 118.700 0.119 0.000 2.399 9 N HA 0.408 5.147 4.740 -0.001 0.000 0.295 9 N C -0.546 174.997 175.510 0.056 0.000 1.048 9 N CA -0.325 52.784 53.050 0.098 0.000 0.886 9 N CB 2.434 40.978 38.487 0.094 0.000 1.185 9 N HN 0.638 nan 8.380 nan 0.000 0.487 10 T N -1.552 113.028 114.554 0.043 0.000 2.948 10 T HA 0.277 4.627 4.350 -0.001 0.000 0.285 10 T C -0.102 174.610 174.700 0.020 0.000 1.019 10 T CA -0.913 61.204 62.100 0.028 0.000 1.013 10 T CB 1.161 70.046 68.868 0.028 0.000 1.117 10 T HN 0.190 nan 8.240 nan 0.000 0.533 11 D N 1.316 121.724 120.400 0.014 0.000 2.506 11 D HA 0.308 4.948 4.640 -0.001 0.000 0.234 11 D C 0.583 176.889 176.300 0.010 0.000 1.143 11 D CA 0.321 54.327 54.000 0.010 0.000 0.871 11 D CB 0.309 41.113 40.800 0.007 0.000 1.190 11 D HN 0.927 nan 8.370 nan 0.000 0.459 12 A N 1.349 124.174 122.820 0.007 0.000 2.548 12 A HA 0.422 4.742 4.320 -0.001 0.000 0.247 12 A C 1.517 179.104 177.584 0.006 0.000 1.067 12 A CA 0.612 52.652 52.037 0.006 0.000 0.757 12 A CB -0.206 18.797 19.000 0.005 0.000 0.996 12 A HN 0.870 nan 8.150 nan 0.000 0.504 13 G N 1.570 110.373 108.800 0.005 0.000 2.199 13 G HA2 -0.139 3.820 3.960 -0.001 0.000 0.254 13 G HA3 -0.139 3.820 3.960 -0.001 0.000 0.254 13 G C 1.134 176.038 174.900 0.007 0.000 0.982 13 G CA 0.719 45.822 45.100 0.004 0.000 0.632 13 G HN 1.903 nan 8.290 nan 0.000 0.529 14 G N 0.719 109.525 108.800 0.011 0.000 3.042 14 G HA2 0.328 4.288 3.960 -0.001 0.000 0.212 14 G HA3 0.328 4.288 3.960 -0.001 0.000 0.212 14 G C 1.348 176.264 174.900 0.027 0.000 1.166 14 G CA 1.250 46.360 45.100 0.017 0.000 0.767 14 G HN 0.705 nan 8.290 nan 0.000 0.546 15 E N 1.760 121.973 120.200 0.022 0.000 2.085 15 E HA -0.175 4.175 4.350 -0.001 0.000 0.194 15 E C 1.032 177.671 176.600 0.065 0.000 0.994 15 E CA 1.318 57.738 56.400 0.033 0.000 0.801 15 E CB -0.380 29.318 29.700 -0.003 0.000 0.743 15 E HN 0.236 nan 8.360 nan 0.000 0.453 16 D N 1.484 121.906 120.400 0.037 0.000 2.117 16 D HA -0.105 4.535 4.640 -0.001 0.000 0.198 16 D C 1.960 178.340 176.300 0.133 0.000 0.982 16 D CA 1.193 55.232 54.000 0.065 0.000 0.828 16 D CB -0.245 40.560 40.800 0.009 0.000 0.967 16 D HN 0.404 nan 8.370 nan 0.000 0.464 17 E N 0.289 120.537 120.200 0.080 0.000 2.058 17 E HA -0.132 4.218 4.350 -0.001 0.000 0.194 17 E C 2.275 178.915 176.600 0.067 0.000 0.997 17 E CA 0.848 57.287 56.400 0.065 0.000 0.801 17 E CB 0.003 29.725 29.700 0.036 0.000 0.746 17 E HN 0.065 nan 8.360 nan 0.000 0.450 18 V N 1.163 121.118 119.914 0.068 0.000 2.343 18 V HA -0.255 3.865 4.120 -0.001 0.000 0.247 18 V C 2.010 178.146 176.094 0.070 0.000 1.051 18 V CA 1.800 64.132 62.300 0.053 0.000 1.036 18 V CB -0.562 31.289 31.823 0.046 0.000 0.654 18 V HN 0.251 nan 8.190 nan 0.000 0.451 19 F N 1.474 121.416 119.950 -0.013 0.000 2.095 19 F HA -0.201 4.326 4.527 -0.000 0.000 0.298 19 F C 2.498 178.288 175.800 -0.016 0.000 1.104 19 F CA 2.091 60.080 58.000 -0.017 0.000 1.232 19 F CB -0.199 38.788 39.000 -0.022 0.000 0.987 19 F HN 0.131 nan 8.300 nan 0.000 0.475 20 E N 0.255 120.470 120.200 0.026 0.000 2.150 20 E HA -0.143 4.206 4.350 -0.001 0.000 0.193 20 E C 2.352 178.887 176.600 -0.108 0.000 0.985 20 E CA 0.631 56.998 56.400 -0.056 0.000 0.814 20 E CB -0.344 29.401 29.700 0.075 0.000 0.752 20 E HN 0.385 nan 8.360 nan 0.000 0.466 21 R N 0.534 120.995 120.500 -0.064 0.000 2.081 21 R HA -0.031 4.308 4.340 -0.001 0.000 0.235 21 R C 2.581 178.831 176.300 -0.082 0.000 1.131 21 R CA 0.678 56.744 56.100 -0.057 0.000 0.960 21 R CB -0.865 29.416 30.300 -0.031 0.000 0.856 21 R HN 0.237 nan 8.270 nan 0.000 0.436 22 L N 1.318 122.467 121.223 -0.122 0.000 2.093 22 L HA -0.146 4.193 4.340 -0.001 0.000 0.208 22 L C 2.474 179.245 176.870 -0.165 0.000 1.085 22 L CA 1.416 56.193 54.840 -0.106 0.000 0.755 22 L CB -0.454 41.541 42.059 -0.107 0.000 0.904 22 L HN 0.217 nan 8.230 nan 0.000 0.435 23 K N 0.219 120.428 120.400 -0.320 0.000 2.211 23 K HA -0.093 4.227 4.320 -0.001 0.000 0.204 23 K C 1.160 177.657 176.600 -0.173 0.000 1.047 23 K CA 1.148 57.234 56.287 -0.335 0.000 0.935 23 K CB -0.375 31.825 32.500 -0.500 0.000 0.728 23 K HN 0.365 nan 8.250 nan 0.000 0.452 27 E N 1.709 121.695 120.200 -0.356 0.000 2.347 27 E HA 0.222 4.571 4.350 -0.001 0.000 0.196 27 E C 0.110 176.489 176.600 -0.368 0.000 1.008 27 E CA 0.757 56.831 56.400 -0.542 0.000 0.852 27 E CB 0.124 29.041 29.700 -1.304 0.000 0.783 27 E HN 0.497 nan 8.360 nan 0.000 0.505 28 V N 2.237 122.020 119.914 -0.218 0.000 2.372 28 V HA 0.018 4.137 4.120 -0.001 0.000 0.261 28 V C 1.255 177.292 176.094 -0.095 0.000 1.055 28 V CA 0.594 62.840 62.300 -0.090 0.000 0.930 28 V CB 0.813 32.625 31.823 -0.018 0.000 1.031 28 V HN 0.347 nan 8.190 nan 0.000 0.479 29 T N 1.230 115.738 114.554 -0.078 0.000 3.051 29 T HA 0.176 4.526 4.350 -0.001 0.000 0.255 29 T C 0.371 175.039 174.700 -0.054 0.000 1.085 29 T CA 0.218 62.281 62.100 -0.062 0.000 1.109 29 T CB 0.102 68.942 68.868 -0.046 0.000 0.921 29 T HN 0.775 nan 8.240 nan 0.000 0.488 30 E N -0.412 119.752 120.200 -0.060 0.000 2.392 30 E HA 0.677 5.027 4.350 -0.001 0.000 0.279 30 E C -1.984 174.505 176.600 -0.186 0.000 0.964 30 E CA -1.291 55.041 56.400 -0.114 0.000 0.777 30 E CB 2.368 32.067 29.700 -0.002 0.000 1.249 30 E HN 0.020 nan 8.360 nan 0.000 0.449 31 V N 1.686 121.361 119.914 -0.398 0.000 2.777 31 V HA 0.501 4.620 4.120 -0.001 0.000 0.306 31 V C -2.198 173.689 176.094 -0.345 0.000 1.112 31 V CA -0.351 61.784 62.300 -0.275 0.000 0.917 31 V CB 2.012 33.710 31.823 -0.208 0.000 1.018 31 V HN 0.867 nan 8.190 nan 0.000 0.426 32 H N 3.704 122.929 119.070 0.259 0.000 2.759 32 H HA 0.637 5.193 4.556 -0.001 0.000 0.354 32 H C -0.667 174.734 175.328 0.122 0.000 1.074 32 H CA -0.704 55.463 56.048 0.199 0.000 1.226 32 H CB 2.076 31.894 29.762 0.093 0.000 1.648 32 H HN 0.543 nan 8.280 nan 0.000 0.529 33 V N 3.691 123.641 119.914 0.059 0.000 2.583 33 V HA 0.339 4.458 4.120 -0.001 0.000 0.287 33 V C 0.179 176.220 176.094 -0.089 0.000 1.051 33 V CA -0.426 61.839 62.300 -0.058 0.000 1.010 33 V CB 0.959 32.640 31.823 -0.236 0.000 0.988 33 V HN 0.638 nan 8.190 nan 0.000 0.478 34 V N 2.330 122.192 119.914 -0.087 0.000 2.962 34 V HA 0.615 4.735 4.120 -0.001 0.000 0.313 34 V C -1.128 174.870 176.094 -0.161 0.000 1.099 34 V CA -1.216 61.032 62.300 -0.086 0.000 0.971 34 V CB 1.612 33.465 31.823 0.050 0.000 1.028 34 V HN 0.587 nan 8.190 nan 0.000 0.430 35 Y N 2.330 122.645 120.300 0.025 0.000 2.319 35 Y HA 0.750 5.300 4.550 -0.000 0.000 0.328 35 Y C 1.162 177.072 175.900 0.016 0.000 1.133 35 Y CA 1.567 59.675 58.100 0.013 0.000 1.265 35 Y CB 1.157 39.618 38.460 0.002 0.000 1.218 35 Y HN 1.439 nan 8.280 nan 0.000 0.508 36 G N 0.379 109.268 108.800 0.149 0.000 2.280 36 G HA2 -0.155 3.805 3.960 -0.001 0.000 0.277 36 G HA3 -0.155 3.805 3.960 -0.001 0.000 0.277 36 G C -0.228 174.652 174.900 -0.032 0.000 1.288 36 G CA -0.407 44.727 45.100 0.057 0.000 1.075 36 G HN 0.619 nan 8.290 nan 0.000 0.480 37 V N -0.014 119.809 119.914 -0.152 0.000 2.970 37 V HA 0.269 4.389 4.120 -0.001 0.000 0.260 37 V C 0.577 176.344 176.094 -0.546 0.000 1.100 37 V CA 1.549 63.639 62.300 -0.350 0.000 1.122 37 V CB -1.014 30.544 31.823 -0.441 0.000 0.721 37 V HN 0.464 nan 8.190 nan 0.000 0.483 38 Y N -0.633 119.683 120.300 0.026 0.000 2.587 38 Y HA 0.508 5.058 4.550 -0.000 0.000 0.337 38 Y C 0.962 176.871 175.900 0.015 0.000 1.065 38 Y CA -1.254 56.860 58.100 0.022 0.000 1.126 38 Y CB 1.093 39.569 38.460 0.027 0.000 1.279 38 Y HN -0.046 nan 8.280 nan 0.000 0.489 39 D N 0.224 120.730 120.400 0.177 0.000 2.463 39 D HA 0.248 4.888 4.640 -0.001 0.000 0.237 39 D C -0.130 176.217 176.300 0.078 0.000 1.013 39 D CA 1.024 55.072 54.000 0.080 0.000 0.910 39 D CB 1.075 41.909 40.800 0.057 0.000 1.080 39 D HN 0.330 nan 8.370 nan 0.000 0.498 40 I N 0.844 121.484 120.570 0.115 0.000 2.686 40 I HA 0.272 4.441 4.170 -0.001 0.000 0.295 40 I C -1.064 175.121 176.117 0.113 0.000 1.114 40 I CA -0.942 60.431 61.300 0.121 0.000 1.038 40 I CB 3.309 41.383 38.000 0.124 0.000 1.238 40 I HN -0.400 nan 8.210 nan 0.000 0.420 41 V N 5.749 125.750 119.914 0.144 0.000 2.495 41 V HA 0.582 4.701 4.120 -0.001 0.000 0.298 41 V C -0.352 175.831 176.094 0.148 0.000 1.031 41 V CA -0.720 61.656 62.300 0.126 0.000 0.871 41 V CB 2.021 33.937 31.823 0.155 0.000 0.988 41 V HN 0.520 nan 8.190 nan 0.000 0.432 42 V N 2.190 122.157 119.914 0.089 0.000 2.735 42 V HA 0.748 4.868 4.120 -0.001 0.000 0.310 42 V C -0.731 175.400 176.094 0.062 0.000 1.061 42 V CA -0.981 61.360 62.300 0.067 0.000 0.913 42 V CB 1.844 33.701 31.823 0.057 0.000 1.005 42 V HN 0.860 nan 8.190 nan 0.000 0.428 43 K N 3.254 123.683 120.400 0.049 0.000 2.206 43 K HA 0.788 5.107 4.320 -0.001 0.000 0.264 43 K C -1.442 175.165 176.600 0.010 0.000 0.967 43 K CA -0.589 55.718 56.287 0.034 0.000 0.844 43 K CB 1.935 34.458 32.500 0.038 0.000 1.099 43 K HN 0.763 nan 8.250 nan 0.000 0.441 44 V N 4.044 123.963 119.914 0.008 0.000 2.495 44 V HA 0.339 4.458 4.120 -0.001 0.000 0.298 44 V C -0.875 175.182 176.094 -0.062 0.000 1.031 44 V CA -0.762 61.519 62.300 -0.031 0.000 0.871 44 V CB 1.684 33.536 31.823 0.048 0.000 0.988 44 V HN 0.840 nan 8.190 nan 0.000 0.432 45 E N 3.163 123.291 120.200 -0.120 0.000 2.216 45 E HA 0.743 5.093 4.350 -0.001 0.000 0.260 45 E C -0.565 175.945 176.600 -0.149 0.000 0.880 45 E CA -0.445 55.894 56.400 -0.102 0.000 0.765 45 E CB 2.305 31.957 29.700 -0.080 0.000 1.174 45 E HN 0.814 nan 8.360 nan 0.000 0.417 46 A N 2.293 125.047 122.820 -0.111 0.000 2.386 46 A HA 0.404 4.724 4.320 -0.001 0.000 0.308 46 A C 0.042 177.587 177.584 -0.065 0.000 1.128 46 A CA -0.649 51.322 52.037 -0.111 0.000 0.789 46 A CB 0.964 19.915 19.000 -0.082 0.000 1.325 46 A HN 0.530 nan 8.150 nan 0.000 0.437 47 D N 0.149 120.516 120.400 -0.056 0.000 2.317 47 D HA 0.073 4.712 4.640 -0.001 0.000 0.211 47 D C 0.883 177.168 176.300 -0.024 0.000 0.966 47 D CA 1.816 55.793 54.000 -0.038 0.000 0.876 47 D CB 0.160 40.940 40.800 -0.034 0.000 0.927 47 D HN 0.628 nan 8.370 nan 0.000 0.519 51 K N 0.734 121.151 120.400 0.027 0.000 2.148 51 K HA 0.009 4.329 4.320 -0.001 0.000 0.204 51 K C 2.009 178.654 176.600 0.075 0.000 1.050 51 K CA 0.716 57.027 56.287 0.040 0.000 0.942 51 K CB 0.181 32.687 32.500 0.010 0.000 0.724 51 K HN 0.033 nan 8.250 nan 0.000 0.446 52 L N 1.669 122.927 121.223 0.058 0.000 2.017 52 L HA -0.200 4.140 4.340 -0.001 0.000 0.208 52 L C 2.167 179.111 176.870 0.123 0.000 1.073 52 L CA 1.838 56.736 54.840 0.097 0.000 0.745 52 L CB -0.351 41.741 42.059 0.054 0.000 0.894 52 L HN -0.083 nan 8.230 nan 0.000 0.432 53 K N -0.065 120.378 120.400 0.072 0.000 2.057 53 K HA -0.249 4.071 4.320 -0.001 0.000 0.207 53 K C 1.919 178.550 176.600 0.052 0.000 1.049 53 K CA 2.080 58.398 56.287 0.051 0.000 0.931 53 K CB -0.741 31.777 32.500 0.030 0.000 0.714 53 K HN 0.493 nan 8.250 nan 0.000 0.440 54 D N -0.931 119.510 120.400 0.068 0.000 2.144 54 D HA -0.145 4.495 4.640 -0.001 0.000 0.200 54 D C 1.665 178.012 176.300 0.079 0.000 0.978 54 D CA 0.756 54.792 54.000 0.059 0.000 0.833 54 D CB -0.193 40.645 40.800 0.063 0.000 0.961 54 D HN 0.258 nan 8.370 nan 0.000 0.470 55 F N 0.384 120.327 119.950 -0.012 0.000 2.113 55 F HA -0.101 4.426 4.527 -0.000 0.000 0.297 55 F C 2.148 177.939 175.800 -0.015 0.000 1.103 55 F CA 1.000 58.991 58.000 -0.015 0.000 1.248 55 F CB -0.507 38.483 39.000 -0.018 0.000 0.999 55 F HN -0.135 nan 8.300 nan 0.000 0.475 56 V N -0.449 119.432 119.914 -0.054 0.000 2.261 56 V HA -0.311 3.809 4.120 -0.001 0.000 0.246 56 V C 2.335 178.339 176.094 -0.150 0.000 1.047 56 V CA 2.483 64.707 62.300 -0.126 0.000 1.015 56 V CB -1.145 30.677 31.823 -0.000 0.000 0.642 56 V HN 0.393 nan 8.190 nan 0.000 0.446 57 T N 0.128 114.633 114.554 -0.083 0.000 2.812 57 T HA -0.099 4.251 4.350 -0.001 0.000 0.264 57 T C 1.540 176.188 174.700 -0.086 0.000 1.042 57 T CA 1.883 63.943 62.100 -0.068 0.000 1.140 57 T CB -0.300 68.549 68.868 -0.032 0.000 0.870 57 T HN 0.585 nan 8.240 nan 0.000 0.445 58 N N -0.334 118.310 118.700 -0.093 0.000 2.282 58 N HA 0.118 4.858 4.740 -0.001 0.000 0.185 58 N C 1.403 176.836 175.510 -0.127 0.000 1.099 58 N CA 0.377 53.377 53.050 -0.082 0.000 0.878 58 N CB 0.545 39.008 38.487 -0.039 0.000 0.993 58 N HN 0.178 nan 8.380 nan 0.000 0.481 59 T N 0.022 114.428 114.554 -0.247 0.000 3.286 59 T HA 0.234 4.584 4.350 -0.001 0.000 0.237 59 T C 1.821 176.303 174.700 -0.364 0.000 0.969 59 T CA 0.031 61.934 62.100 -0.328 0.000 1.298 59 T CB 0.014 68.596 68.868 -0.476 0.000 1.053 59 T HN -0.042 nan 8.240 nan 0.000 0.402 60 I N 1.271 121.511 120.570 -0.550 0.000 2.163 60 I HA -0.170 3.999 4.170 -0.001 0.000 0.243 60 I C 2.412 178.416 176.117 -0.187 0.000 1.085 60 I CA 1.521 62.610 61.300 -0.351 0.000 1.347 60 I CB -0.356 37.444 38.000 -0.335 0.000 1.044 60 I HN 0.080 nan 8.210 nan 0.000 0.408 61 R N 0.580 120.984 120.500 -0.161 0.000 2.313 61 R HA 0.038 4.378 4.340 -0.001 0.000 0.199 61 R C 1.337 177.591 176.300 -0.076 0.000 0.958 61 R CA 0.309 56.353 56.100 -0.094 0.000 1.047 61 R CB 0.094 30.351 30.300 -0.072 0.000 0.955 61 R HN 0.333 nan 8.270 nan 0.000 0.481 62 K N 0.222 120.567 120.400 -0.092 0.000 2.374 62 K HA 0.206 4.525 4.320 -0.001 0.000 0.202 62 K C -0.092 176.471 176.600 -0.061 0.000 1.040 62 K CA -0.132 56.115 56.287 -0.066 0.000 1.085 62 K CB 0.676 33.138 32.500 -0.064 0.000 0.873 62 K HN 0.064 nan 8.250 nan 0.000 0.539 63 L N 3.090 124.269 121.223 -0.073 0.000 2.456 63 L HA 0.090 4.430 4.340 -0.001 0.000 0.272 63 L C -2.155 174.695 176.870 -0.033 0.000 1.189 63 L CA -1.766 53.042 54.840 -0.054 0.000 0.846 63 L CB 0.003 42.026 42.059 -0.060 0.000 1.111 63 L HN -0.182 nan 8.230 nan 0.000 0.475 64 P HA 0.050 nan 4.420 nan 0.000 0.268 64 P C -0.337 176.958 177.300 -0.008 0.000 1.204 64 P CA 0.011 63.103 63.100 -0.013 0.000 0.768 64 P CB 0.442 32.137 31.700 -0.008 0.000 0.842 65 K N -1.269 119.128 120.400 -0.004 0.000 3.512 65 K HA -0.112 4.207 4.320 -0.001 0.000 0.309 65 K C -0.387 176.215 176.600 0.003 0.000 1.350 65 K CA 0.224 56.512 56.287 0.002 0.000 0.960 65 K CB -2.075 30.429 32.500 0.007 0.000 1.290 65 K HN 0.207 nan 8.250 nan 0.000 0.454 66 V N 1.749 121.661 119.914 -0.004 0.000 2.455 66 V HA 0.104 4.224 4.120 -0.001 0.000 0.273 66 V C 1.565 177.659 176.094 0.000 0.000 1.045 66 V CA 0.256 62.554 62.300 -0.003 0.000 0.976 66 V CB 1.331 33.143 31.823 -0.019 0.000 0.993 66 V HN 0.281 nan 8.190 nan 0.000 0.475 67 R N 3.478 123.984 120.500 0.011 0.000 2.103 67 R HA 0.146 4.486 4.340 -0.001 0.000 0.212 67 R C 0.649 176.958 176.300 0.016 0.000 1.107 67 R CA 0.989 57.096 56.100 0.012 0.000 1.025 67 R CB 0.502 30.813 30.300 0.017 0.000 0.929 67 R HN 0.783 nan 8.270 nan 0.000 0.456 68 S N -0.601 115.115 115.700 0.028 0.000 2.579 68 S HA 0.446 4.916 4.470 -0.001 0.000 0.272 68 S C -0.781 173.840 174.600 0.036 0.000 1.141 68 S CA -0.593 57.626 58.200 0.032 0.000 0.843 68 S CB 2.083 65.312 63.200 0.048 0.000 1.122 68 S HN 0.250 nan 8.310 nan 0.000 0.468 69 T N -0.663 113.905 114.554 0.022 0.000 2.900 69 T HA 0.716 5.066 4.350 -0.001 0.000 0.295 69 T C -1.032 173.670 174.700 0.003 0.000 1.044 69 T CA -0.786 61.319 62.100 0.008 0.000 0.995 69 T CB 1.450 70.311 68.868 -0.012 0.000 1.072 69 T HN 0.916 nan 8.240 nan 0.000 0.473 70 L N 2.535 123.742 121.223 -0.026 0.000 2.388 70 L HA 0.533 4.873 4.340 -0.001 0.000 0.267 70 L C -0.266 176.567 176.870 -0.062 0.000 0.995 70 L CA -0.270 54.543 54.840 -0.045 0.000 0.864 70 L CB 1.377 43.388 42.059 -0.080 0.000 1.216 70 L HN 0.909 nan 8.230 nan 0.000 0.430 74 I N 4.808 125.378 120.570 -0.000 0.000 2.428 74 I HA 0.288 4.458 4.170 -0.001 0.000 0.289 74 I C 0.252 176.369 176.117 -0.000 0.000 1.019 74 I CA -0.870 60.429 61.300 -0.001 0.000 1.351 74 I CB 1.703 39.703 38.000 -0.000 0.000 1.412 74 I HN 0.174 nan 8.210 nan 0.000 0.513 75 V N 6.586 126.500 119.914 -0.000 0.000 2.439 75 V HA 0.026 4.145 4.120 -0.001 0.000 0.271 75 V C 0.442 176.535 176.094 -0.000 0.000 1.040 75 V CA -0.462 61.838 62.300 0.000 0.000 1.002 75 V CB 0.260 32.083 31.823 0.001 0.000 1.000 75 V HN 0.683 nan 8.190 nan 0.000 0.477 76 E N 3.947 124.147 120.200 -0.001 0.000 2.694 76 E HA 0.182 4.531 4.350 -0.001 0.000 0.250 76 E C 1.294 177.893 176.600 -0.001 0.000 0.963 76 E CA 0.979 57.378 56.400 -0.002 0.000 0.949 76 E CB 0.235 29.934 29.700 -0.002 0.000 0.911 76 E HN 1.056 nan 8.360 nan 0.000 0.500 77 G N 3.691 112.490 108.800 -0.001 0.000 2.175 77 G HA2 -0.246 3.714 3.960 -0.001 0.000 0.244 77 G HA3 -0.246 3.714 3.960 -0.001 0.000 0.244 77 G C 0.357 175.257 174.900 -0.000 0.000 0.982 77 G CA -0.120 44.979 45.100 -0.001 0.000 0.641 77 G HN 0.408 nan 8.290 nan 0.000 0.527 78 K N 0.613 121.013 120.400 0.000 0.000 3.206 78 K HA 0.552 4.871 4.320 -0.001 0.000 0.180 78 K C -0.428 176.173 176.600 0.001 0.000 1.088 78 K CA 0.258 56.545 56.287 0.001 0.000 0.872 78 K CB 0.862 33.362 32.500 0.001 0.000 0.976 78 K HN 0.384 nan 8.250 nan 0.000 0.564 79 S N 1.251 116.951 115.700 0.001 0.000 2.689 79 S HA 0.529 4.998 4.470 -0.001 0.000 0.274 79 S C -1.955 172.646 174.600 0.001 0.000 1.176 79 S CA -0.721 57.479 58.200 0.001 0.000 1.014 79 S CB 0.610 63.810 63.200 0.000 0.000 1.071 79 S HN 0.291 nan 8.310 nan 0.000 0.478 80 L N 5.798 127.022 121.223 0.003 0.000 2.409 80 L HA 0.825 5.165 4.340 -0.001 0.000 0.272 80 L C -1.594 175.279 176.870 0.005 0.000 0.980 80 L CA -0.400 54.442 54.840 0.003 0.000 0.826 80 L CB 1.939 44.000 42.059 0.003 0.000 1.268 80 L HN 0.457 nan 8.230 nan 0.000 0.407 81 V N 5.562 125.479 119.914 0.005 0.000 2.407 81 V HA 0.468 4.588 4.120 -0.001 0.000 0.291 81 V C 0.236 176.335 176.094 0.007 0.000 1.018 81 V CA -0.837 61.468 62.300 0.008 0.000 0.842 81 V CB 1.388 33.217 31.823 0.010 0.000 0.996 81 V HN 0.759 nan 8.190 nan 0.000 0.426 82 K N 0.000 120.405 120.400 0.008 0.000 0.000 82 K HA 0.000 4.320 4.320 -0.001 0.000 0.000 82 K CA 0.000 56.291 56.287 0.007 0.000 0.000 82 K CB 0.000 32.504 32.500 0.007 0.000 0.000 82 K HN 0.000 nan 8.250 nan 0.000 0.000