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_E 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 0.000 177.568 177.584 -0.027 0.000 1.274 2 A CA 0.000 52.026 52.037 -0.019 0.000 0.836 2 A CB 0.000 18.992 19.000 -0.014 0.000 0.831 3 S N 0.570 116.258 115.700 -0.019 0.000 2.546 3 S HA 1.018 5.488 4.470 0.001 0.000 0.274 3 S C -0.406 174.187 174.600 -0.010 0.000 1.121 3 S CA -0.162 58.025 58.200 -0.022 0.000 0.887 3 S CB 1.806 64.993 63.200 -0.022 0.000 1.094 3 S HN 2.524 nan 8.310 nan 0.000 0.474 4 A N 1.398 124.213 122.820 -0.008 0.000 2.606 4 A HA 0.809 5.129 4.320 0.001 0.000 0.293 4 A C -1.558 176.027 177.584 0.001 0.000 1.082 4 A CA -0.822 51.215 52.037 0.000 0.000 0.685 4 A CB 1.028 20.035 19.000 0.011 0.000 1.284 4 A HN 0.869 nan 8.150 nan 0.000 0.408 5 I N 1.315 121.884 120.570 -0.002 0.000 2.362 5 I HA 0.458 4.628 4.170 0.001 0.000 0.289 5 I C -0.886 175.220 176.117 -0.018 0.000 0.994 5 I CA -0.827 60.470 61.300 -0.004 0.000 1.158 5 I CB 1.901 39.898 38.000 -0.006 0.000 1.315 5 I HN 0.346 nan 8.210 nan 0.000 0.451 6 V N 7.430 127.338 119.914 -0.010 0.000 2.417 6 V HA 0.423 4.544 4.120 0.001 0.000 0.291 6 V C -0.035 176.025 176.094 -0.056 0.000 1.024 6 V CA -0.630 61.656 62.300 -0.024 0.000 0.861 6 V CB 1.671 33.505 31.823 0.018 0.000 0.985 6 V HN 0.463 nan 8.190 nan 0.000 0.436 7 L N 6.179 127.322 121.223 -0.134 0.000 2.272 7 L HA 0.619 4.960 4.340 0.001 0.000 0.289 7 L C -0.579 176.243 176.870 -0.079 0.000 1.032 7 L CA -0.246 54.464 54.840 -0.216 0.000 0.810 7 L CB 1.320 42.984 42.059 -0.657 0.000 1.205 7 L HN 0.481 nan 8.230 nan 0.000 0.422 8 I N 3.291 123.877 120.570 0.026 0.000 2.474 8 I HA 0.354 4.524 4.170 0.001 0.000 0.294 8 I C -0.301 175.895 176.117 0.132 0.000 1.005 8 I CA -0.505 60.837 61.300 0.070 0.000 1.113 8 I CB 1.877 39.906 38.000 0.049 0.000 1.289 8 I HN 0.599 nan 8.210 nan 0.000 0.436 9 N N 3.690 122.464 118.700 0.124 0.000 2.405 9 N HA 0.501 5.242 4.740 0.001 0.000 0.299 9 N C -0.641 174.903 175.510 0.057 0.000 1.075 9 N CA -0.335 52.776 53.050 0.101 0.000 0.884 9 N CB 2.532 41.078 38.487 0.099 0.000 1.194 9 N HN 0.655 nan 8.380 nan 0.000 0.491 10 T N -1.899 112.680 114.554 0.042 0.000 2.938 10 T HA 0.310 4.661 4.350 0.001 0.000 0.285 10 T C -0.272 174.440 174.700 0.019 0.000 1.028 10 T CA -0.919 61.197 62.100 0.028 0.000 1.005 10 T CB 1.187 70.071 68.868 0.027 0.000 1.157 10 T HN 0.174 nan 8.240 nan 0.000 0.550 11 D N 1.217 121.625 120.400 0.014 0.000 2.449 11 D HA 0.363 5.004 4.640 0.001 0.000 0.236 11 D C 0.541 176.847 176.300 0.009 0.000 1.149 11 D CA 0.178 54.184 54.000 0.010 0.000 0.878 11 D CB 0.432 41.236 40.800 0.007 0.000 1.198 11 D HN 0.919 nan 8.370 nan 0.000 0.446 12 A N 1.241 124.065 122.820 0.007 0.000 2.566 12 A HA 0.410 4.730 4.320 0.001 0.000 0.245 12 A C 1.505 179.092 177.584 0.005 0.000 1.056 12 A CA 0.652 52.692 52.037 0.005 0.000 0.757 12 A CB -0.334 18.669 19.000 0.004 0.000 0.979 12 A HN 0.865 nan 8.150 nan 0.000 0.508 13 G N 1.636 110.438 108.800 0.003 0.000 2.199 13 G HA2 -0.139 3.822 3.960 0.001 0.000 0.254 13 G HA3 -0.139 3.822 3.960 0.001 0.000 0.254 13 G C 1.151 176.054 174.900 0.005 0.000 0.982 13 G CA 0.696 45.797 45.100 0.002 0.000 0.632 13 G HN 1.919 nan 8.290 nan 0.000 0.529 14 G N 0.715 109.521 108.800 0.009 0.000 2.985 14 G HA2 0.320 4.280 3.960 0.001 0.000 0.209 14 G HA3 0.320 4.280 3.960 0.001 0.000 0.209 14 G C 1.347 176.262 174.900 0.025 0.000 1.165 14 G CA 1.260 46.369 45.100 0.016 0.000 0.776 14 G HN 0.719 nan 8.290 nan 0.000 0.541 15 E N 1.527 121.737 120.200 0.018 0.000 2.106 15 E HA -0.130 4.220 4.350 0.001 0.000 0.192 15 E C 0.958 177.593 176.600 0.058 0.000 0.984 15 E CA 1.075 57.492 56.400 0.028 0.000 0.806 15 E CB -0.334 29.361 29.700 -0.009 0.000 0.750 15 E HN 0.241 nan 8.360 nan 0.000 0.458 16 D N 1.711 122.131 120.400 0.034 0.000 2.144 16 D HA -0.116 4.524 4.640 0.001 0.000 0.200 16 D C 1.908 178.300 176.300 0.154 0.000 0.978 16 D CA 1.169 55.213 54.000 0.073 0.000 0.833 16 D CB -0.150 40.663 40.800 0.022 0.000 0.961 16 D HN 0.468 nan 8.370 nan 0.000 0.470 17 E N 0.541 120.795 120.200 0.090 0.000 2.072 17 E HA -0.082 4.268 4.350 0.001 0.000 0.191 17 E C 2.340 178.982 176.600 0.070 0.000 0.985 17 E CA 0.569 57.012 56.400 0.072 0.000 0.801 17 E CB 0.006 29.730 29.700 0.039 0.000 0.750 17 E HN 0.085 nan 8.360 nan 0.000 0.452 18 V N 1.617 121.575 119.914 0.073 0.000 2.295 18 V HA -0.262 3.859 4.120 0.001 0.000 0.246 18 V C 2.132 178.278 176.094 0.087 0.000 1.049 18 V CA 1.932 64.268 62.300 0.060 0.000 1.024 18 V CB -0.608 31.245 31.823 0.049 0.000 0.648 18 V HN 0.232 nan 8.190 nan 0.000 0.447 19 F N 1.480 121.422 119.950 -0.013 0.000 2.126 19 F HA -0.198 4.329 4.527 0.000 0.000 0.299 19 F C 2.482 178.275 175.800 -0.012 0.000 1.096 19 F CA 2.033 60.023 58.000 -0.015 0.000 1.255 19 F CB -0.244 38.745 39.000 -0.019 0.000 0.997 19 F HN 0.151 nan 8.300 nan 0.000 0.479 20 E N 0.467 120.667 120.200 0.000 0.000 2.077 20 E HA -0.188 4.163 4.350 0.001 0.000 0.193 20 E C 2.323 178.834 176.600 -0.149 0.000 0.989 20 E CA 0.943 57.268 56.400 -0.124 0.000 0.800 20 E CB -0.427 29.296 29.700 0.039 0.000 0.746 20 E HN 0.419 nan 8.360 nan 0.000 0.452 21 R N 0.504 120.955 120.500 -0.081 0.000 2.092 21 R HA -0.014 4.326 4.340 0.001 0.000 0.231 21 R C 2.607 178.857 176.300 -0.082 0.000 1.119 21 R CA 0.570 56.631 56.100 -0.065 0.000 0.970 21 R CB -0.772 29.505 30.300 -0.038 0.000 0.864 21 R HN 0.240 nan 8.270 nan 0.000 0.440 22 L N 0.570 121.726 121.223 -0.111 0.000 2.093 22 L HA -0.100 4.240 4.340 0.001 0.000 0.208 22 L C 2.608 179.395 176.870 -0.138 0.000 1.085 22 L CA 1.186 55.978 54.840 -0.080 0.000 0.755 22 L CB -0.404 41.616 42.059 -0.064 0.000 0.904 22 L HN 0.113 nan 8.230 nan 0.000 0.435 23 K N 0.024 120.238 120.400 -0.310 0.000 2.152 23 K HA -0.102 4.218 4.320 0.001 0.000 0.206 23 K C 0.997 177.489 176.600 -0.180 0.000 1.048 23 K CA 0.869 56.951 56.287 -0.342 0.000 0.933 23 K CB 0.100 32.266 32.500 -0.557 0.000 0.721 23 K HN 0.274 nan 8.250 nan 0.000 0.447 27 E N 1.849 121.850 120.200 -0.332 0.000 2.333 27 E HA 0.159 4.510 4.350 0.001 0.000 0.198 27 E C 0.102 176.455 176.600 -0.412 0.000 1.007 27 E CA 0.794 56.876 56.400 -0.530 0.000 0.845 27 E CB -0.023 28.950 29.700 -1.211 0.000 0.766 27 E HN 0.518 nan 8.360 nan 0.000 0.507 28 V N 1.810 121.566 119.914 -0.262 0.000 2.348 28 V HA 0.057 4.177 4.120 0.001 0.000 0.270 28 V C 1.204 177.227 176.094 -0.118 0.000 1.037 28 V CA 0.395 62.610 62.300 -0.140 0.000 0.872 28 V CB 1.121 32.914 31.823 -0.050 0.000 1.002 28 V HN 0.326 nan 8.190 nan 0.000 0.464 29 T N 1.177 115.670 114.554 -0.102 0.000 3.037 29 T HA 0.191 4.541 4.350 0.001 0.000 0.252 29 T C 0.379 175.039 174.700 -0.066 0.000 1.073 29 T CA 0.293 62.347 62.100 -0.077 0.000 1.091 29 T CB 0.163 68.994 68.868 -0.062 0.000 0.935 29 T HN 0.758 nan 8.240 nan 0.000 0.488 30 E N -0.510 119.640 120.200 -0.083 0.000 2.392 30 E HA 0.676 5.026 4.350 0.001 0.000 0.279 30 E C -2.024 174.432 176.600 -0.239 0.000 0.964 30 E CA -1.270 55.045 56.400 -0.141 0.000 0.777 30 E CB 2.329 31.992 29.700 -0.061 0.000 1.249 30 E HN 0.022 nan 8.360 nan 0.000 0.449 31 V N 1.950 121.605 119.914 -0.432 0.000 2.817 31 V HA 0.450 4.570 4.120 0.001 0.000 0.303 31 V C -1.982 173.879 176.094 -0.389 0.000 1.151 31 V CA -0.289 61.818 62.300 -0.321 0.000 0.929 31 V CB 2.021 33.748 31.823 -0.161 0.000 1.030 31 V HN 0.841 nan 8.190 nan 0.000 0.427 32 H N 4.605 123.816 119.070 0.234 0.000 2.865 32 H HA 0.501 5.058 4.556 0.000 0.000 0.362 32 H C -0.915 174.454 175.328 0.068 0.000 1.114 32 H CA -0.569 55.567 56.048 0.147 0.000 1.208 32 H CB 2.036 31.839 29.762 0.068 0.000 1.727 32 H HN 0.488 nan 8.280 nan 0.000 0.534 33 V N 3.158 123.071 119.914 -0.001 0.000 2.583 33 V HA 0.281 4.401 4.120 0.001 0.000 0.287 33 V C 0.673 176.703 176.094 -0.107 0.000 1.051 33 V CA -0.499 61.742 62.300 -0.098 0.000 1.010 33 V CB 1.209 32.869 31.823 -0.272 0.000 0.988 33 V HN 0.583 nan 8.190 nan 0.000 0.478 34 V N 2.118 121.974 119.914 -0.097 0.000 3.040 34 V HA 0.620 4.741 4.120 0.001 0.000 0.312 34 V C -1.241 174.764 176.094 -0.149 0.000 1.115 34 V CA -1.204 61.045 62.300 -0.084 0.000 0.998 34 V CB 1.733 33.591 31.823 0.058 0.000 1.042 34 V HN 0.582 nan 8.190 nan 0.000 0.433 35 Y N 2.105 122.419 120.300 0.023 0.000 2.316 35 Y HA 0.772 5.322 4.550 0.000 0.000 0.331 35 Y C 1.122 177.032 175.900 0.017 0.000 1.083 35 Y CA 1.497 59.604 58.100 0.011 0.000 1.206 35 Y CB 1.191 39.651 38.460 -0.000 0.000 1.195 35 Y HN 1.440 nan 8.280 nan 0.000 0.497 36 G N 0.076 108.964 108.800 0.147 0.000 2.265 36 G HA2 -0.113 3.847 3.960 0.001 0.000 0.246 36 G HA3 -0.113 3.847 3.960 0.001 0.000 0.246 36 G C 0.370 175.251 174.900 -0.030 0.000 1.299 36 G CA -0.298 44.839 45.100 0.061 0.000 1.117 36 G HN 0.978 nan 8.290 nan 0.000 0.485 37 V N -1.998 117.827 119.914 -0.147 0.000 2.759 37 V HA 0.258 4.379 4.120 0.001 0.000 0.256 37 V C 1.175 176.930 176.094 -0.565 0.000 1.080 37 V CA 1.698 63.776 62.300 -0.370 0.000 1.101 37 V CB -1.152 30.355 31.823 -0.528 0.000 0.698 37 V HN 0.740 nan 8.190 nan 0.000 0.477 38 Y N 0.125 120.442 120.300 0.028 0.000 2.567 38 Y HA 0.645 5.195 4.550 0.001 0.000 0.333 38 Y C 1.006 176.916 175.900 0.016 0.000 1.106 38 Y CA -1.082 57.032 58.100 0.024 0.000 1.157 38 Y CB 1.006 39.483 38.460 0.029 0.000 1.277 38 Y HN -0.122 nan 8.280 nan 0.000 0.490 39 D N 0.286 120.793 120.400 0.178 0.000 2.431 39 D HA 0.243 4.884 4.640 0.001 0.000 0.227 39 D C -0.161 176.182 176.300 0.071 0.000 1.030 39 D CA 1.010 55.057 54.000 0.077 0.000 0.897 39 D CB 1.103 41.934 40.800 0.053 0.000 1.058 39 D HN 0.345 nan 8.370 nan 0.000 0.500 40 I N 0.836 121.470 120.570 0.107 0.000 2.656 40 I HA 0.214 4.384 4.170 0.001 0.000 0.292 40 I C -1.127 175.048 176.117 0.097 0.000 1.144 40 I CA -0.866 60.498 61.300 0.106 0.000 1.038 40 I CB 3.331 41.398 38.000 0.111 0.000 1.244 40 I HN -0.403 nan 8.210 nan 0.000 0.420 41 V N 6.309 126.292 119.914 0.115 0.000 2.459 41 V HA 0.545 4.665 4.120 0.001 0.000 0.295 41 V C -0.351 175.787 176.094 0.073 0.000 1.029 41 V CA -0.663 61.694 62.300 0.094 0.000 0.874 41 V CB 2.029 33.941 31.823 0.148 0.000 0.985 41 V HN 0.405 nan 8.190 nan 0.000 0.438 42 V N 4.206 124.143 119.914 0.038 0.000 2.588 42 V HA 0.496 4.616 4.120 0.001 0.000 0.304 42 V C -0.257 175.847 176.094 0.017 0.000 1.042 42 V CA -1.028 61.283 62.300 0.017 0.000 0.877 42 V CB 1.913 33.763 31.823 0.045 0.000 0.996 42 V HN 0.854 nan 8.190 nan 0.000 0.425 43 K N 3.328 123.727 120.400 -0.003 0.000 2.240 43 K HA 0.696 5.016 4.320 0.001 0.000 0.271 43 K C -1.245 175.336 176.600 -0.031 0.000 1.018 43 K CA -0.362 55.922 56.287 -0.005 0.000 0.874 43 K CB 1.523 34.023 32.500 0.000 0.000 1.098 43 K HN 0.533 nan 8.250 nan 0.000 0.458 44 V N 4.274 124.169 119.914 -0.031 0.000 2.483 44 V HA 0.327 4.448 4.120 0.001 0.000 0.295 44 V C -0.627 175.405 176.094 -0.103 0.000 1.035 44 V CA -0.696 61.551 62.300 -0.089 0.000 0.896 44 V CB 1.624 33.432 31.823 -0.026 0.000 0.986 44 V HN 0.814 nan 8.190 nan 0.000 0.447 45 E N 3.058 123.164 120.200 -0.158 0.000 2.218 45 E HA 0.737 5.087 4.350 0.001 0.000 0.263 45 E C -0.647 175.856 176.600 -0.162 0.000 0.879 45 E CA -0.468 55.859 56.400 -0.122 0.000 0.762 45 E CB 2.326 31.969 29.700 -0.096 0.000 1.166 45 E HN 0.810 nan 8.360 nan 0.000 0.415 46 A N 2.313 125.061 122.820 -0.120 0.000 2.386 46 A HA 0.397 4.717 4.320 0.001 0.000 0.308 46 A C 0.125 177.669 177.584 -0.067 0.000 1.128 46 A CA -0.636 51.332 52.037 -0.114 0.000 0.789 46 A CB 1.006 19.952 19.000 -0.091 0.000 1.325 46 A HN 0.547 nan 8.150 nan 0.000 0.437 47 D N 0.233 120.600 120.400 -0.055 0.000 2.219 47 D HA 0.020 4.661 4.640 0.001 0.000 0.205 47 D C 0.991 177.276 176.300 -0.024 0.000 0.970 47 D CA 2.006 55.984 54.000 -0.036 0.000 0.851 47 D CB 0.115 40.898 40.800 -0.030 0.000 0.943 47 D HN 0.636 nan 8.370 nan 0.000 0.488 51 K N 0.670 121.086 120.400 0.026 0.000 2.155 51 K HA 0.030 4.350 4.320 0.001 0.000 0.203 51 K C 1.935 178.579 176.600 0.073 0.000 1.052 51 K CA 0.618 56.928 56.287 0.040 0.000 0.948 51 K CB 0.258 32.767 32.500 0.014 0.000 0.728 51 K HN 0.020 nan 8.250 nan 0.000 0.448 52 L N 1.928 123.183 121.223 0.054 0.000 1.994 52 L HA -0.201 4.139 4.340 0.001 0.000 0.208 52 L C 2.211 179.149 176.870 0.114 0.000 1.071 52 L CA 1.890 56.781 54.840 0.084 0.000 0.745 52 L CB -0.469 41.616 42.059 0.044 0.000 0.892 52 L HN -0.080 nan 8.230 nan 0.000 0.431 53 K N 0.103 120.543 120.400 0.067 0.000 2.020 53 K HA -0.279 4.042 4.320 0.001 0.000 0.212 53 K C 1.955 178.588 176.600 0.055 0.000 1.050 53 K CA 2.288 58.605 56.287 0.050 0.000 0.929 53 K CB -0.953 31.564 32.500 0.030 0.000 0.714 53 K HN 0.492 nan 8.250 nan 0.000 0.443 54 D N -1.080 119.360 120.400 0.066 0.000 2.117 54 D HA -0.169 4.472 4.640 0.001 0.000 0.197 54 D C 1.746 178.089 176.300 0.072 0.000 0.987 54 D CA 1.150 55.185 54.000 0.058 0.000 0.829 54 D CB -0.268 40.568 40.800 0.058 0.000 0.961 54 D HN 0.271 nan 8.370 nan 0.000 0.460 55 F N 0.240 120.182 119.950 -0.014 0.000 2.095 55 F HA -0.168 4.359 4.527 0.001 0.000 0.298 55 F C 2.131 177.921 175.800 -0.017 0.000 1.104 55 F CA 1.117 59.107 58.000 -0.017 0.000 1.232 55 F CB -0.423 38.565 39.000 -0.020 0.000 0.987 55 F HN -0.105 nan 8.300 nan 0.000 0.475 56 V N -0.836 119.081 119.914 0.005 0.000 2.270 56 V HA -0.276 3.844 4.120 0.001 0.000 0.245 56 V C 2.333 178.358 176.094 -0.115 0.000 1.043 56 V CA 2.385 64.644 62.300 -0.068 0.000 1.014 56 V CB -1.033 30.808 31.823 0.029 0.000 0.645 56 V HN 0.370 nan 8.190 nan 0.000 0.447 57 T N 0.109 114.624 114.554 -0.066 0.000 2.770 57 T HA -0.118 4.232 4.350 0.001 0.000 0.263 57 T C 1.583 176.230 174.700 -0.089 0.000 1.039 57 T CA 1.996 64.060 62.100 -0.061 0.000 1.142 57 T CB -0.291 68.559 68.868 -0.029 0.000 0.868 57 T HN 0.563 nan 8.240 nan 0.000 0.435 58 N N -0.598 118.041 118.700 -0.102 0.000 2.282 58 N HA 0.118 4.858 4.740 0.001 0.000 0.185 58 N C 1.462 176.885 175.510 -0.146 0.000 1.099 58 N CA 0.393 53.387 53.050 -0.094 0.000 0.878 58 N CB 0.569 39.026 38.487 -0.050 0.000 0.993 58 N HN 0.159 nan 8.380 nan 0.000 0.481 59 T N 0.064 114.453 114.554 -0.275 0.000 3.234 59 T HA 0.240 4.590 4.350 0.001 0.000 0.235 59 T C 1.809 176.281 174.700 -0.379 0.000 0.971 59 T CA 0.035 61.915 62.100 -0.368 0.000 1.292 59 T CB 0.094 68.585 68.868 -0.628 0.000 0.994 59 T HN -0.045 nan 8.240 nan 0.000 0.412 60 I N 1.224 121.474 120.570 -0.533 0.000 2.099 60 I HA -0.169 4.002 4.170 0.001 0.000 0.239 60 I C 2.557 178.566 176.117 -0.180 0.000 1.066 60 I CA 1.513 62.611 61.300 -0.338 0.000 1.324 60 I CB -0.326 37.508 38.000 -0.276 0.000 1.037 60 I HN 0.090 nan 8.210 nan 0.000 0.401 61 R N 0.628 121.037 120.500 -0.153 0.000 2.316 61 R HA -0.037 4.304 4.340 0.001 0.000 0.202 61 R C 1.545 177.800 176.300 -0.076 0.000 1.029 61 R CA 0.549 56.596 56.100 -0.089 0.000 1.018 61 R CB 0.036 30.297 30.300 -0.066 0.000 0.888 61 R HN 0.329 nan 8.270 nan 0.000 0.471 62 K N 0.270 120.613 120.400 -0.095 0.000 2.358 62 K HA 0.169 4.489 4.320 0.001 0.000 0.197 62 K C 0.122 176.683 176.600 -0.065 0.000 1.025 62 K CA -0.006 56.239 56.287 -0.071 0.000 1.104 62 K CB 0.572 33.029 32.500 -0.072 0.000 0.855 62 K HN 0.133 nan 8.250 nan 0.000 0.531 63 L N 3.264 124.441 121.223 -0.076 0.000 2.453 63 L HA 0.081 4.421 4.340 0.001 0.000 0.272 63 L C -2.164 174.684 176.870 -0.036 0.000 1.182 63 L CA -1.697 53.108 54.840 -0.058 0.000 0.858 63 L CB -0.052 41.968 42.059 -0.064 0.000 1.120 63 L HN -0.195 nan 8.230 nan 0.000 0.474 64 P HA 0.050 nan 4.420 nan 0.000 0.269 64 P C -0.283 177.012 177.300 -0.009 0.000 1.209 64 P CA -0.075 63.016 63.100 -0.015 0.000 0.776 64 P CB 0.420 32.114 31.700 -0.011 0.000 0.876 65 K N -1.494 118.903 120.400 -0.005 0.000 3.472 65 K HA -0.138 4.182 4.320 0.001 0.000 0.315 65 K C -0.361 176.241 176.600 0.004 0.000 1.320 65 K CA 0.298 56.586 56.287 0.002 0.000 0.962 65 K CB -2.297 30.206 32.500 0.006 0.000 1.251 65 K HN 0.207 nan 8.250 nan 0.000 0.443 66 V N 2.203 122.115 119.914 -0.003 0.000 2.446 66 V HA -0.005 4.115 4.120 0.001 0.000 0.276 66 V C 1.732 177.827 176.094 0.002 0.000 1.030 66 V CA 0.519 62.818 62.300 -0.002 0.000 1.033 66 V CB 1.078 32.890 31.823 -0.017 0.000 0.993 66 V HN 0.270 nan 8.190 nan 0.000 0.477 67 R N 2.949 123.456 120.500 0.012 0.000 2.087 67 R HA 0.145 4.486 4.340 0.001 0.000 0.216 67 R C 0.366 176.677 176.300 0.018 0.000 1.114 67 R CA 0.624 56.733 56.100 0.014 0.000 1.002 67 R CB 0.464 30.775 30.300 0.019 0.000 0.903 67 R HN 0.658 nan 8.270 nan 0.000 0.445 68 S N -0.293 115.425 115.700 0.031 0.000 2.546 68 S HA 0.326 4.797 4.470 0.001 0.000 0.274 68 S C -1.007 173.616 174.600 0.038 0.000 1.121 68 S CA -0.758 57.465 58.200 0.038 0.000 0.887 68 S CB 2.264 65.502 63.200 0.064 0.000 1.094 68 S HN 0.392 nan 8.310 nan 0.000 0.474 69 T N -0.051 114.518 114.554 0.024 0.000 2.887 69 T HA 0.763 5.113 4.350 0.001 0.000 0.288 69 T C -0.924 173.780 174.700 0.007 0.000 1.021 69 T CA -0.761 61.346 62.100 0.011 0.000 1.000 69 T CB 1.215 70.080 68.868 -0.006 0.000 1.034 69 T HN 0.508 nan 8.240 nan 0.000 0.467 70 L N 2.542 123.752 121.223 -0.021 0.000 2.442 70 L HA 0.491 4.831 4.340 0.001 0.000 0.261 70 L C -0.341 176.498 176.870 -0.052 0.000 1.000 70 L CA -0.278 54.538 54.840 -0.039 0.000 0.882 70 L CB 1.281 43.295 42.059 -0.076 0.000 1.207 70 L HN 0.886 nan 8.230 nan 0.000 0.443 74 I N 4.923 125.491 120.570 -0.003 0.000 2.529 74 I HA 0.169 4.339 4.170 0.001 0.000 0.284 74 I C 0.408 176.523 176.117 -0.002 0.000 1.082 74 I CA -0.497 60.801 61.300 -0.003 0.000 1.406 74 I CB 1.149 39.147 38.000 -0.003 0.000 1.405 74 I HN 0.178 nan 8.210 nan 0.000 0.548 75 V N 6.642 126.556 119.914 -0.001 0.000 2.455 75 V HA 0.038 4.158 4.120 0.001 0.000 0.273 75 V C 0.466 176.559 176.094 -0.001 0.000 1.045 75 V CA -0.462 61.838 62.300 -0.001 0.000 0.976 75 V CB 0.430 32.254 31.823 0.000 0.000 0.993 75 V HN 0.670 nan 8.190 nan 0.000 0.475 76 E N 3.657 123.856 120.200 -0.002 0.000 2.480 76 E HA 0.305 4.656 4.350 0.001 0.000 0.258 76 E C 1.223 177.821 176.600 -0.002 0.000 0.984 76 E CA 0.931 57.330 56.400 -0.003 0.000 0.930 76 E CB 0.491 30.189 29.700 -0.003 0.000 0.936 76 E HN 1.032 nan 8.360 nan 0.000 0.466 77 G N 3.694 112.493 108.800 -0.002 0.000 2.194 77 G HA2 -0.226 3.734 3.960 0.001 0.000 0.236 77 G HA3 -0.226 3.734 3.960 0.001 0.000 0.236 77 G C 0.282 175.181 174.900 -0.000 0.000 0.987 77 G CA -0.241 44.858 45.100 -0.001 0.000 0.635 77 G HN 0.421 nan 8.290 nan 0.000 0.520 78 K N 0.704 121.103 120.400 -0.000 0.000 3.163 78 K HA 0.562 4.883 4.320 0.001 0.000 0.186 78 K C -0.554 176.047 176.600 0.001 0.000 1.111 78 K CA 0.078 56.365 56.287 0.001 0.000 0.918 78 K CB 1.041 33.542 32.500 0.001 0.000 1.059 78 K HN 0.280 nan 8.250 nan 0.000 0.558 79 S N 1.405 117.105 115.700 0.000 0.000 2.668 79 S HA 0.581 5.052 4.470 0.001 0.000 0.277 79 S C -1.948 172.652 174.600 0.001 0.000 1.170 79 S CA -0.689 57.511 58.200 0.001 0.000 0.994 79 S CB 0.720 63.920 63.200 -0.001 0.000 1.051 79 S HN 0.355 nan 8.310 nan 0.000 0.484 80 L N 5.827 127.051 121.223 0.003 0.000 2.439 80 L HA 0.753 5.093 4.340 0.001 0.000 0.270 80 L C -1.640 175.234 176.870 0.005 0.000 0.972 80 L CA -0.339 54.502 54.840 0.003 0.000 0.836 80 L CB 1.882 43.943 42.059 0.003 0.000 1.255 80 L HN 0.447 nan 8.230 nan 0.000 0.404 81 V N 5.650 125.567 119.914 0.005 0.000 2.378 81 V HA 0.485 4.606 4.120 0.001 0.000 0.288 81 V C 0.164 176.262 176.094 0.007 0.000 1.016 81 V CA -0.767 61.538 62.300 0.008 0.000 0.840 81 V CB 1.410 33.238 31.823 0.008 0.000 0.994 81 V HN 0.741 nan 8.190 nan 0.000 0.431 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 0.006 0.000 0.000 82 K HN 0.000 nan 8.250 nan 0.000 0.000